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 3hin_1_B DATA FIRST_RESID 11 DATA SEQUENCE TIADPSTLVV DTVGPVLTIG LNRPKKRNAL NDGLMAALKD CLTDIPDQIR DATA SEQUENCE AVVIHGIGDH FSAGLDLSEL RERDATEGLV HSQTWHRVFD KIQYCRVPVI DATA SEQUENCE AALKGAVIGG GLELACAAHI RVAEASAYYA LPEGSRGIFV GGGGSVRLPR DATA SEQUENCE LIGVARMADM MLTGRVYSAA EGVVHGFSQY LIENGSAYDK ALELGNRVAQ DATA SEQUENCE NAPLTNFAVL QALPMIAEAN PQTGLLMESL MATVAQSDQE AKTRIRAFLD DATA SEQUENCE H 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 11 T HA 0.000 nan 4.350 nan 0.000 0.228 11 T C 0.000 174.710 174.700 0.016 0.000 1.109 11 T CA 0.000 62.117 62.100 0.028 0.000 1.349 11 T CB 0.000 68.892 68.868 0.041 0.000 0.612 12 I N 0.493 121.070 120.570 0.012 0.000 2.359 12 I HA 0.887 5.057 4.170 0.000 0.000 0.294 12 I C 0.595 176.712 176.117 0.000 0.000 0.987 12 I CA -1.098 60.205 61.300 0.005 0.000 1.225 12 I CB 1.224 39.227 38.000 0.004 0.000 1.366 12 I HN 0.755 nan 8.210 nan 0.000 0.466 13 A N 4.042 126.859 122.820 -0.006 0.000 2.567 13 A HA 0.004 4.324 4.320 0.000 0.000 0.240 13 A C -0.070 177.507 177.584 -0.012 0.000 1.053 13 A CA 0.292 52.321 52.037 -0.014 0.000 0.755 13 A CB -0.155 18.835 19.000 -0.015 0.000 0.978 13 A HN 0.823 nan 8.150 nan 0.000 0.507 14 D N 3.288 123.678 120.400 -0.017 0.000 2.485 14 D HA 0.416 5.056 4.640 0.000 0.000 0.229 14 D C -1.876 174.411 176.300 -0.021 0.000 1.101 14 D CA -2.054 51.936 54.000 -0.015 0.000 0.906 14 D CB 1.097 41.889 40.800 -0.013 0.000 1.019 14 D HN 0.136 nan 8.370 nan 0.000 0.516 15 P HA -0.130 nan 4.420 nan 0.000 0.220 15 P C 1.312 178.599 177.300 -0.021 0.000 1.148 15 P CA 0.831 63.920 63.100 -0.019 0.000 0.803 15 P CB 0.123 31.816 31.700 -0.011 0.000 0.782 16 S N -1.281 114.408 115.700 -0.019 0.000 2.500 16 S HA -0.125 4.345 4.470 0.000 0.000 0.239 16 S C 1.639 176.222 174.600 -0.028 0.000 0.989 16 S CA 1.640 59.828 58.200 -0.019 0.000 0.951 16 S CB -1.807 61.384 63.200 -0.014 0.000 0.759 16 S HN 0.317 nan 8.310 nan 0.000 0.523 17 T N -0.722 113.811 114.554 -0.036 0.000 3.086 17 T HA 0.480 4.830 4.350 0.000 0.000 0.250 17 T C 0.269 174.929 174.700 -0.067 0.000 1.074 17 T CA -0.451 61.621 62.100 -0.047 0.000 0.988 17 T CB -0.429 68.410 68.868 -0.048 0.000 0.988 17 T HN 0.362 nan 8.240 nan 0.000 0.530 18 L N 0.722 121.909 121.223 -0.060 0.000 2.354 18 L HA 0.738 5.078 4.340 0.000 0.000 0.264 18 L C -1.025 175.813 176.870 -0.053 0.000 1.008 18 L CA -1.579 53.218 54.840 -0.073 0.000 0.819 18 L CB 2.630 44.650 42.059 -0.065 0.000 1.339 18 L HN -0.185 nan 8.230 nan 0.000 0.420 19 V N 2.617 122.492 119.914 -0.063 0.000 2.350 19 V HA 0.404 4.524 4.120 0.000 0.000 0.285 19 V C -0.205 175.897 176.094 0.014 0.000 1.014 19 V CA -0.573 61.715 62.300 -0.020 0.000 0.831 19 V CB 1.806 33.624 31.823 -0.009 0.000 1.000 19 V HN 0.422 nan 8.190 nan 0.000 0.433 20 V N 4.047 123.977 119.914 0.027 0.000 2.459 20 V HA 0.673 4.793 4.120 0.000 0.000 0.295 20 V C -0.506 175.625 176.094 0.061 0.000 1.029 20 V CA -0.279 62.050 62.300 0.048 0.000 0.874 20 V CB 1.904 33.744 31.823 0.028 0.000 0.985 20 V HN 0.888 nan 8.190 nan 0.000 0.438 21 D N 1.483 121.935 120.400 0.086 0.000 2.596 21 D HA 0.565 5.205 4.640 0.000 0.000 0.262 21 D C -1.090 175.253 176.300 0.073 0.000 1.210 21 D CA -0.212 53.833 54.000 0.076 0.000 0.873 21 D CB 2.800 43.654 40.800 0.091 0.000 1.408 21 D HN 0.495 nan 8.370 nan 0.000 0.441 22 T N 0.495 115.083 114.554 0.056 0.000 2.809 22 T HA 0.503 4.853 4.350 0.000 0.000 0.284 22 T C -0.735 173.990 174.700 0.042 0.000 0.992 22 T CA -0.495 61.633 62.100 0.047 0.000 0.957 22 T CB 1.298 70.187 68.868 0.035 0.000 0.942 22 T HN 0.111 nan 8.240 nan 0.000 0.439 23 V N 3.700 123.638 119.914 0.039 0.000 2.325 23 V HA 0.644 4.764 4.120 0.000 0.000 0.280 23 V C 1.158 177.261 176.094 0.015 0.000 1.016 23 V CA 0.038 62.357 62.300 0.031 0.000 0.818 23 V CB 0.254 32.103 31.823 0.043 0.000 1.019 23 V HN 1.238 nan 8.190 nan 0.000 0.434 24 G N 7.369 116.177 108.800 0.014 0.000 2.660 24 G HA2 -0.245 3.715 3.960 0.000 0.000 0.321 24 G HA3 -0.245 3.715 3.960 0.000 0.000 0.321 24 G C -0.931 173.974 174.900 0.010 0.000 1.246 24 G CA 0.617 45.722 45.100 0.008 0.000 1.000 24 G HN 0.620 nan 8.290 nan 0.000 0.550 25 P HA 0.364 nan 4.420 nan 0.000 0.262 25 P C 0.029 177.335 177.300 0.009 0.000 1.304 25 P CA 0.198 63.303 63.100 0.009 0.000 0.859 25 P CB 0.388 32.091 31.700 0.005 0.000 1.310 26 V N 2.182 122.099 119.914 0.005 0.000 2.383 26 V HA 0.171 4.291 4.120 0.000 0.000 0.275 26 V C 0.435 176.544 176.094 0.025 0.000 1.036 26 V CA -0.918 61.385 62.300 0.004 0.000 0.889 26 V CB 1.393 33.201 31.823 -0.026 0.000 0.985 26 V HN -0.038 nan 8.190 nan 0.000 0.459 27 L N 6.597 127.842 121.223 0.037 0.000 2.319 27 L HA 0.543 4.883 4.340 0.000 0.000 0.280 27 L C 0.580 177.499 176.870 0.081 0.000 1.099 27 L CA 0.753 55.627 54.840 0.055 0.000 0.828 27 L CB 1.137 43.228 42.059 0.053 0.000 1.150 27 L HN 0.888 nan 8.230 nan 0.000 0.442 28 T N 3.361 117.986 114.554 0.118 0.000 2.856 28 T HA 0.715 5.065 4.350 0.000 0.000 0.283 28 T C -0.245 174.588 174.700 0.222 0.000 1.008 28 T CA -0.584 61.641 62.100 0.208 0.000 0.997 28 T CB 1.162 70.198 68.868 0.280 0.000 0.992 28 T HN 0.458 nan 8.240 nan 0.000 0.454 29 I N 2.269 122.978 120.570 0.231 0.000 2.493 29 I HA 0.440 4.610 4.170 0.000 0.000 0.279 29 I C 0.592 176.611 176.117 -0.164 0.000 1.045 29 I CA -0.936 60.399 61.300 0.058 0.000 1.106 29 I CB 1.594 39.614 38.000 0.033 0.000 1.216 29 I HN 0.963 nan 8.210 nan 0.000 0.459 30 G N 7.149 115.713 108.800 -0.393 0.000 2.320 30 G HA2 0.557 4.517 3.960 0.000 0.000 0.300 30 G HA3 0.557 4.517 3.960 0.000 0.000 0.300 30 G C -0.169 174.510 174.900 -0.368 0.000 1.126 30 G CA -0.525 44.097 45.100 -0.797 0.000 0.896 30 G HN 0.476 nan 8.290 nan 0.000 0.436 31 L N 2.309 123.319 121.223 -0.354 0.000 2.477 31 L HA 0.100 4.440 4.340 0.000 0.000 0.272 31 L C 0.528 177.283 176.870 -0.191 0.000 1.157 31 L CA -0.323 54.361 54.840 -0.260 0.000 0.889 31 L CB 0.507 42.358 42.059 -0.346 0.000 1.158 31 L HN 0.459 nan 8.230 nan 0.000 0.473 32 N N 3.633 122.253 118.700 -0.134 0.000 2.757 32 N HA 0.210 4.950 4.740 0.000 0.000 0.296 32 N C -0.563 174.910 175.510 -0.062 0.000 1.874 32 N CA -0.348 52.648 53.050 -0.090 0.000 0.885 32 N CB 0.393 38.834 38.487 -0.076 0.000 1.242 32 N HN 0.471 nan 8.380 nan 0.000 0.488 33 R N 0.861 121.326 120.500 -0.059 0.000 2.782 33 R HA 0.249 4.589 4.340 0.000 0.000 0.293 33 R C -1.868 174.420 176.300 -0.021 0.000 1.333 33 R CA -1.145 54.934 56.100 -0.036 0.000 1.479 33 R CB 1.154 31.432 30.300 -0.038 0.000 1.306 33 R HN 0.235 nan 8.270 nan 0.000 0.654 34 P HA -0.166 nan 4.420 nan 0.000 0.222 34 P C 0.567 177.883 177.300 0.026 0.000 1.147 34 P CA 1.015 64.124 63.100 0.016 0.000 0.790 34 P CB 0.324 32.034 31.700 0.016 0.000 0.780 35 K N 0.156 120.563 120.400 0.012 0.000 2.283 35 K HA -0.050 4.270 4.320 0.000 0.000 0.202 35 K C 1.184 177.788 176.600 0.007 0.000 1.048 35 K CA 0.913 57.208 56.287 0.013 0.000 0.948 35 K CB -0.025 32.479 32.500 0.007 0.000 0.742 35 K HN 0.228 nan 8.250 nan 0.000 0.458 36 K N 0.597 120.997 120.400 -0.000 0.000 2.514 36 K HA 0.163 4.483 4.320 0.000 0.000 0.207 36 K C -0.341 176.246 176.600 -0.022 0.000 1.035 36 K CA -0.244 56.039 56.287 -0.008 0.000 1.113 36 K CB 0.660 33.158 32.500 -0.003 0.000 0.846 36 K HN 0.045 nan 8.250 nan 0.000 0.491 37 R N 1.595 122.084 120.500 -0.017 0.000 3.416 37 R HA -0.184 4.156 4.340 0.000 0.000 0.263 37 R C -0.639 175.641 176.300 -0.032 0.000 1.053 37 R CA 0.478 56.559 56.100 -0.033 0.000 0.705 37 R CB -1.981 28.208 30.300 -0.186 0.000 1.124 37 R HN 0.350 nan 8.270 nan 0.000 0.444 38 N N -2.768 115.911 118.700 -0.035 0.000 2.721 38 N HA -0.230 4.510 4.740 0.000 0.000 0.249 38 N C 0.028 175.496 175.510 -0.070 0.000 1.072 38 N CA 1.401 54.404 53.050 -0.077 0.000 0.710 38 N CB -1.062 37.342 38.487 -0.139 0.000 0.993 38 N HN 0.674 nan 8.380 nan 0.000 0.547 39 A N 0.139 122.942 122.820 -0.027 0.000 2.540 39 A HA 0.262 4.582 4.320 0.000 0.000 0.239 39 A C 0.852 178.448 177.584 0.020 0.000 1.061 39 A CA 0.049 52.095 52.037 0.015 0.000 0.758 39 A CB 0.242 19.261 19.000 0.032 0.000 0.991 39 A HN 0.356 nan 8.150 nan 0.000 0.502 40 L N 3.607 124.873 121.223 0.072 0.000 2.315 40 L HA 0.241 4.581 4.340 0.000 0.000 0.283 40 L C 0.310 177.266 176.870 0.143 0.000 1.089 40 L CA -0.637 54.227 54.840 0.041 0.000 0.833 40 L CB -0.110 41.942 42.059 -0.012 0.000 1.170 40 L HN 0.932 nan 8.230 nan 0.000 0.442 41 N N 0.911 119.655 118.700 0.075 0.000 2.741 41 N HA 0.238 4.978 4.740 0.000 0.000 0.310 41 N C 0.158 175.729 175.510 0.102 0.000 1.295 41 N CA -0.854 52.277 53.050 0.135 0.000 0.893 41 N CB 0.578 39.114 38.487 0.081 0.000 1.247 41 N HN 0.252 nan 8.380 nan 0.000 0.596 42 D N -0.624 119.862 120.400 0.143 0.000 2.117 42 D HA -0.034 4.606 4.640 0.000 0.000 0.197 42 D C 1.776 178.086 176.300 0.016 0.000 0.987 42 D CA 1.741 55.808 54.000 0.111 0.000 0.829 42 D CB -0.835 40.056 40.800 0.151 0.000 0.961 42 D HN 0.770 nan 8.370 nan 0.000 0.460 43 G N 1.536 110.345 108.800 0.016 0.000 2.514 43 G HA2 -0.268 3.692 3.960 0.000 0.000 0.217 43 G HA3 -0.268 3.692 3.960 0.000 0.000 0.217 43 G C 1.706 176.581 174.900 -0.041 0.000 1.198 43 G CA 0.792 45.886 45.100 -0.010 0.000 0.780 43 G HN 0.298 nan 8.290 nan 0.000 0.565 44 L N -0.079 121.113 121.223 -0.052 0.000 1.997 44 L HA -0.168 4.172 4.340 0.000 0.000 0.216 44 L C 2.978 179.771 176.870 -0.128 0.000 1.074 44 L CA 1.930 56.718 54.840 -0.086 0.000 0.763 44 L CB -0.141 41.861 42.059 -0.095 0.000 0.890 44 L HN 0.157 nan 8.230 nan 0.000 0.434 45 M N -0.926 118.560 119.600 -0.190 0.000 2.159 45 M HA -0.156 4.324 4.480 0.000 0.000 0.263 45 M C 2.409 178.594 176.300 -0.193 0.000 1.063 45 M CA 1.709 56.834 55.300 -0.293 0.000 1.110 45 M CB -1.255 31.003 32.600 -0.569 0.000 1.374 45 M HN 0.514 nan 8.290 nan 0.000 0.411 46 A N 0.123 122.871 122.820 -0.121 0.000 1.929 46 A HA 0.098 4.418 4.320 0.000 0.000 0.216 46 A C 2.413 179.964 177.584 -0.056 0.000 1.176 46 A CA 1.689 53.682 52.037 -0.074 0.000 0.628 46 A CB -0.718 18.260 19.000 -0.037 0.000 0.816 46 A HN 0.456 nan 8.150 nan 0.000 0.444 47 A N -0.366 122.421 122.820 -0.055 0.000 1.930 47 A HA 0.005 4.325 4.320 0.000 0.000 0.217 47 A C 2.123 179.682 177.584 -0.042 0.000 1.175 47 A CA 1.646 53.658 52.037 -0.041 0.000 0.627 47 A CB -0.583 18.392 19.000 -0.041 0.000 0.815 47 A HN 0.695 nan 8.150 nan 0.000 0.443 48 L N 0.099 121.285 121.223 -0.062 0.000 2.017 48 L HA -0.116 4.224 4.340 0.000 0.000 0.208 48 L C 2.288 179.141 176.870 -0.028 0.000 1.073 48 L CA 2.729 57.540 54.840 -0.048 0.000 0.745 48 L CB -0.583 41.436 42.059 -0.067 0.000 0.894 48 L HN 0.445 nan 8.230 nan 0.000 0.432 49 K N -0.506 119.866 120.400 -0.047 0.000 2.074 49 K HA -0.271 4.049 4.320 0.000 0.000 0.209 49 K C 1.787 178.384 176.600 -0.004 0.000 1.048 49 K CA 2.250 58.522 56.287 -0.026 0.000 0.926 49 K CB -0.317 32.155 32.500 -0.047 0.000 0.713 49 K HN 0.446 nan 8.250 nan 0.000 0.444 50 D N -0.247 120.147 120.400 -0.010 0.000 2.104 50 D HA -0.167 4.473 4.640 0.000 0.000 0.194 50 D C 1.820 178.125 176.300 0.009 0.000 0.994 50 D CA 1.625 55.625 54.000 0.000 0.000 0.830 50 D CB -0.068 40.729 40.800 -0.005 0.000 0.959 50 D HN 0.318 nan 8.370 nan 0.000 0.452 51 C N -0.020 119.284 119.300 0.007 0.000 2.419 51 C HA -0.053 4.407 4.460 0.000 0.000 0.281 51 C C 2.254 177.261 174.990 0.028 0.000 1.336 51 C CA 0.319 59.347 59.018 0.016 0.000 1.770 51 C CB -1.045 26.704 27.740 0.016 0.000 1.929 51 C HN 0.392 nan 8.230 nan 0.000 0.509 52 L N 0.192 121.433 121.223 0.031 0.000 2.612 52 L HA 0.072 4.412 4.340 0.000 0.000 0.230 52 L C 0.466 177.365 176.870 0.049 0.000 1.140 52 L CA 0.422 55.290 54.840 0.047 0.000 0.896 52 L CB -0.602 41.490 42.059 0.056 0.000 1.065 52 L HN 0.279 nan 8.230 nan 0.000 0.447 53 T N -0.441 114.135 114.554 0.037 0.000 2.829 53 T HA 0.183 4.533 4.350 0.000 0.000 0.282 53 T C -0.170 174.551 174.700 0.034 0.000 0.990 53 T CA -0.555 61.567 62.100 0.037 0.000 1.028 53 T CB 1.286 70.170 68.868 0.028 0.000 0.951 53 T HN 0.108 nan 8.240 nan 0.000 0.460 54 D N 1.539 121.961 120.400 0.036 0.000 2.735 54 D HA -0.152 4.488 4.640 0.000 0.000 0.235 54 D C -0.092 176.227 176.300 0.032 0.000 1.175 54 D CA 0.464 54.483 54.000 0.032 0.000 0.683 54 D CB -1.179 39.636 40.800 0.025 0.000 1.008 54 D HN 0.547 nan 8.370 nan 0.000 0.416 55 I N 0.695 121.288 120.570 0.039 0.000 2.598 55 I HA 0.028 4.198 4.170 0.000 0.000 0.284 55 I C -1.377 174.760 176.117 0.033 0.000 1.140 55 I CA -1.224 60.099 61.300 0.039 0.000 1.420 55 I CB 0.104 38.132 38.000 0.047 0.000 1.387 55 I HN -0.157 nan 8.210 nan 0.000 0.553 56 P HA -0.051 nan 4.420 nan 0.000 0.266 56 P C -0.080 177.235 177.300 0.026 0.000 1.186 56 P CA 0.054 63.169 63.100 0.025 0.000 0.767 56 P CB 0.435 32.149 31.700 0.023 0.000 0.820 57 D N 1.195 121.609 120.400 0.022 0.000 2.269 57 D HA -0.140 4.500 4.640 0.000 0.000 0.208 57 D C 1.670 177.983 176.300 0.020 0.000 0.963 57 D CA 0.950 54.962 54.000 0.021 0.000 0.864 57 D CB -0.250 40.560 40.800 0.017 0.000 0.936 57 D HN 0.543 nan 8.370 nan 0.000 0.505 58 Q N 0.367 120.179 119.800 0.019 0.000 2.435 58 Q HA -0.059 4.281 4.340 0.000 0.000 0.207 58 Q C 0.578 176.589 176.000 0.019 0.000 0.956 58 Q CA 0.366 56.179 55.803 0.017 0.000 0.917 58 Q CB 0.143 28.890 28.738 0.016 0.000 0.997 58 Q HN 0.201 nan 8.270 nan 0.000 0.497 59 I N 2.452 123.036 120.570 0.023 0.000 2.416 59 I HA 0.120 4.290 4.170 0.000 0.000 0.288 59 I C 1.139 177.272 176.117 0.027 0.000 1.051 59 I CA 0.127 61.443 61.300 0.026 0.000 1.375 59 I CB 0.939 38.958 38.000 0.033 0.000 1.407 59 I HN 0.188 nan 8.210 nan 0.000 0.516 60 R N 3.799 124.313 120.500 0.022 0.000 2.509 60 R HA 0.547 4.887 4.340 0.000 0.000 0.297 60 R C -0.091 176.222 176.300 0.022 0.000 0.951 60 R CA -0.084 56.029 56.100 0.022 0.000 1.103 60 R CB 1.113 31.423 30.300 0.016 0.000 1.283 60 R HN 0.713 nan 8.270 nan 0.000 0.534 61 A N 0.224 123.057 122.820 0.022 0.000 2.610 61 A HA 0.635 4.955 4.320 0.000 0.000 0.291 61 A C -1.472 176.131 177.584 0.032 0.000 1.086 61 A CA -0.519 51.533 52.037 0.025 0.000 0.677 61 A CB 1.822 20.825 19.000 0.005 0.000 1.278 61 A HN -0.059 nan 8.150 nan 0.000 0.414 62 V N 0.612 120.551 119.914 0.043 0.000 2.577 62 V HA 0.583 4.704 4.120 0.000 0.000 0.303 62 V C -0.773 175.348 176.094 0.046 0.000 1.042 62 V CA -0.567 61.764 62.300 0.052 0.000 0.872 62 V CB 1.667 33.530 31.823 0.068 0.000 0.998 62 V HN 0.754 nan 8.190 nan 0.000 0.423 63 V N 6.200 126.149 119.914 0.058 0.000 2.409 63 V HA 0.520 4.640 4.120 0.000 0.000 0.291 63 V C -0.225 175.990 176.094 0.202 0.000 1.020 63 V CA -0.366 61.976 62.300 0.070 0.000 0.848 63 V CB 1.765 33.560 31.823 -0.047 0.000 0.990 63 V HN 0.686 nan 8.190 nan 0.000 0.430 64 I N 6.039 126.734 120.570 0.209 0.000 2.359 64 I HA 0.580 4.750 4.170 0.000 0.000 0.294 64 I C -0.035 176.340 176.117 0.430 0.000 0.987 64 I CA -0.278 61.180 61.300 0.262 0.000 1.225 64 I CB 1.179 39.308 38.000 0.214 0.000 1.366 64 I HN 0.906 nan 8.210 nan 0.000 0.466 65 H N 3.010 122.230 119.070 0.250 0.000 2.960 65 H HA 0.841 5.397 4.556 0.000 0.000 0.338 65 H C -0.601 174.815 175.328 0.146 0.000 1.261 65 H CA -1.166 55.066 56.048 0.308 0.000 1.136 65 H CB 1.415 31.385 29.762 0.348 0.000 1.875 65 H HN 0.557 nan 8.280 nan 0.000 0.550 66 G N 0.737 109.644 108.800 0.178 0.000 2.416 66 G HA2 0.502 4.462 3.960 0.000 0.000 0.329 66 G HA3 0.502 4.462 3.960 0.000 0.000 0.329 66 G C -0.949 173.966 174.900 0.026 0.000 1.173 66 G CA -0.725 44.360 45.100 -0.025 0.000 0.929 66 G HN 0.469 nan 8.290 nan 0.000 0.475 67 I N 1.614 122.152 120.570 -0.053 0.000 2.428 67 I HA 0.584 4.754 4.170 0.000 0.000 0.289 67 I C 1.102 177.218 176.117 -0.002 0.000 1.019 67 I CA 0.633 61.924 61.300 -0.015 0.000 1.351 67 I CB 0.268 38.242 38.000 -0.043 0.000 1.412 67 I HN 1.032 nan 8.210 nan 0.000 0.513 68 G N 6.594 115.395 108.800 0.001 0.000 2.582 68 G HA2 -0.178 3.783 3.960 0.000 0.000 0.222 68 G HA3 -0.178 3.783 3.960 0.000 0.000 0.222 68 G C 0.133 175.011 174.900 -0.037 0.000 1.311 68 G CA -0.302 44.796 45.100 -0.002 0.000 0.915 68 G HN 0.473 nan 8.290 nan 0.000 0.528 69 D N 0.646 120.980 120.400 -0.110 0.000 2.348 69 D HA 0.118 4.758 4.640 0.000 0.000 0.216 69 D C 0.800 176.825 176.300 -0.458 0.000 0.970 69 D CA 1.235 55.045 54.000 -0.317 0.000 0.889 69 D CB -0.050 40.430 40.800 -0.533 0.000 0.912 69 D HN 0.453 nan 8.370 nan 0.000 0.524 70 H N -1.180 117.903 119.070 0.023 0.000 2.717 70 H HA 0.079 4.635 4.556 0.000 0.000 0.366 70 H C 0.335 175.695 175.328 0.053 0.000 1.132 70 H CA -0.742 55.313 56.048 0.012 0.000 1.180 70 H CB 1.647 31.401 29.762 -0.013 0.000 1.678 70 H HN -0.154 nan 8.280 nan 0.000 0.537 71 F N 1.886 121.854 119.950 0.031 0.000 2.053 71 F HA 0.032 4.559 4.527 -0.000 0.000 0.292 71 F C 0.539 176.346 175.800 0.013 0.000 1.125 71 F CA 1.102 59.107 58.000 0.009 0.000 1.193 71 F CB 0.500 39.489 39.000 -0.017 0.000 0.996 71 F HN 0.402 nan 8.300 nan 0.000 0.470 72 S N -1.510 114.233 115.700 0.073 0.000 2.582 72 S HA 0.549 5.019 4.470 0.000 0.000 0.287 72 S C -0.140 174.481 174.600 0.035 0.000 1.146 72 S CA -0.325 57.847 58.200 -0.047 0.000 0.941 72 S CB 0.950 64.032 63.200 -0.197 0.000 1.115 72 S HN 0.524 nan 8.310 nan 0.000 0.458 73 A N 3.008 125.822 122.820 -0.010 0.000 2.259 73 A HA 0.611 4.931 4.320 0.000 0.000 0.208 73 A C 1.551 179.171 177.584 0.060 0.000 1.201 73 A CA 1.069 53.102 52.037 -0.006 0.000 0.824 73 A CB -1.361 17.603 19.000 -0.059 0.000 0.838 73 A HN 2.279 nan 8.150 nan 0.000 0.485 74 G N -0.666 108.195 108.800 0.101 0.000 2.509 74 G HA2 -0.139 3.821 3.960 0.000 0.000 0.259 74 G HA3 -0.139 3.821 3.960 0.000 0.000 0.259 74 G C -0.134 174.888 174.900 0.204 0.000 1.169 74 G CA -0.101 45.110 45.100 0.185 0.000 0.953 74 G HN 0.971 nan 8.290 nan 0.000 0.563 75 L N 1.803 123.155 121.223 0.215 0.000 2.499 75 L HA 0.401 4.741 4.340 0.000 0.000 0.273 75 L C 0.597 177.547 176.870 0.133 0.000 1.195 75 L CA 0.103 55.070 54.840 0.211 0.000 0.882 75 L CB 0.682 42.811 42.059 0.115 0.000 1.133 75 L HN 0.629 nan 8.230 nan 0.000 0.483 76 D N 4.093 124.578 120.400 0.142 0.000 2.363 76 D HA 0.008 4.648 4.640 0.000 0.000 0.263 76 D C 0.977 177.313 176.300 0.060 0.000 1.258 76 D CA 0.349 54.401 54.000 0.087 0.000 0.907 76 D CB 0.619 41.472 40.800 0.089 0.000 1.107 76 D HN 0.537 nan 8.370 nan 0.000 0.495 77 L N 2.851 124.098 121.223 0.041 0.000 2.270 77 L HA -0.060 4.280 4.340 0.000 0.000 0.210 77 L C 2.386 179.266 176.870 0.018 0.000 1.104 77 L CA 0.099 54.955 54.840 0.027 0.000 0.804 77 L CB -0.382 41.690 42.059 0.022 0.000 0.937 77 L HN 0.339 nan 8.230 nan 0.000 0.450 78 S N 0.661 116.372 115.700 0.018 0.000 2.378 78 S HA -0.267 4.203 4.470 0.000 0.000 0.221 78 S C 1.727 176.334 174.600 0.012 0.000 1.037 78 S CA 1.717 59.924 58.200 0.013 0.000 1.069 78 S CB -0.157 63.051 63.200 0.013 0.000 1.006 78 S HN 0.426 nan 8.310 nan 0.000 0.423 79 E N 0.328 120.540 120.200 0.020 0.000 2.515 79 E HA -0.007 4.343 4.350 0.000 0.000 0.201 79 E C -0.199 176.404 176.600 0.005 0.000 1.071 79 E CA -0.329 56.082 56.400 0.017 0.000 0.880 79 E CB -0.223 29.498 29.700 0.035 0.000 0.828 79 E HN 0.280 nan 8.360 nan 0.000 0.540 80 L N 1.789 123.014 121.223 0.004 0.000 2.848 80 L HA -0.181 4.159 4.340 0.000 0.000 0.286 80 L C 0.561 177.411 176.870 -0.033 0.000 1.150 80 L CA 1.477 56.309 54.840 -0.014 0.000 0.958 80 L CB -0.236 41.818 42.059 -0.008 0.000 1.322 80 L HN -0.003 nan 8.230 nan 0.000 0.469 81 R N 2.318 122.779 120.500 -0.065 0.000 2.700 81 R HA 0.423 4.763 4.340 0.000 0.000 0.253 81 R C -0.513 175.742 176.300 -0.075 0.000 1.091 81 R CA -0.911 55.142 56.100 -0.078 0.000 1.104 81 R CB 0.930 31.157 30.300 -0.122 0.000 1.202 81 R HN 0.440 nan 8.270 nan 0.000 0.532 82 E N 1.756 121.916 120.200 -0.066 0.000 2.113 82 E HA 0.292 4.642 4.350 0.000 0.000 0.273 82 E C -1.012 175.552 176.600 -0.060 0.000 0.924 82 E CA -0.316 56.053 56.400 -0.052 0.000 0.764 82 E CB 1.410 31.089 29.700 -0.035 0.000 1.104 82 E HN 0.378 nan 8.360 nan 0.000 0.406 83 R N 2.255 122.720 120.500 -0.058 0.000 2.575 83 R HA 0.205 4.545 4.340 0.000 0.000 0.293 83 R C -0.417 175.863 176.300 -0.035 0.000 0.983 83 R CA -0.905 55.162 56.100 -0.056 0.000 0.887 83 R CB 1.541 31.791 30.300 -0.083 0.000 1.184 83 R HN 0.505 nan 8.270 nan 0.000 0.445 84 D N 1.720 122.104 120.400 -0.026 0.000 2.383 84 D HA 0.141 4.781 4.640 0.000 0.000 0.248 84 D C 1.024 177.316 176.300 -0.014 0.000 1.170 84 D CA -0.359 53.630 54.000 -0.017 0.000 0.977 84 D CB 0.685 41.477 40.800 -0.014 0.000 1.120 84 D HN 0.432 nan 8.370 nan 0.000 0.481 85 A N 0.732 123.546 122.820 -0.010 0.000 1.903 85 A HA -0.235 4.085 4.320 0.000 0.000 0.219 85 A C 2.149 179.730 177.584 -0.005 0.000 1.191 85 A CA 2.643 54.676 52.037 -0.007 0.000 0.638 85 A CB -1.410 17.587 19.000 -0.007 0.000 0.823 85 A HN 0.708 nan 8.150 nan 0.000 0.451 86 T N -0.360 114.191 114.554 -0.005 0.000 2.737 86 T HA -0.112 4.238 4.350 0.000 0.000 0.265 86 T C 1.784 176.485 174.700 0.001 0.000 1.038 86 T CA 1.617 63.716 62.100 -0.002 0.000 1.144 86 T CB -0.273 68.594 68.868 -0.002 0.000 0.866 86 T HN 0.680 nan 8.240 nan 0.000 0.434 87 E N 0.471 120.670 120.200 -0.002 0.000 2.110 87 E HA -0.056 4.294 4.350 0.000 0.000 0.193 87 E C 2.479 179.088 176.600 0.015 0.000 0.988 87 E CA 0.911 57.311 56.400 0.001 0.000 0.804 87 E CB -0.312 29.378 29.700 -0.018 0.000 0.745 87 E HN 0.523 nan 8.360 nan 0.000 0.458 88 G N 1.070 109.872 108.800 0.004 0.000 2.448 88 G HA2 -0.201 3.759 3.960 0.000 0.000 0.218 88 G HA3 -0.201 3.759 3.960 0.000 0.000 0.218 88 G C 1.527 176.437 174.900 0.017 0.000 1.135 88 G CA 0.337 45.447 45.100 0.016 0.000 0.784 88 G HN 0.139 nan 8.290 nan 0.000 0.543 89 L N 0.932 122.155 121.223 0.001 0.000 2.027 89 L HA 0.047 4.387 4.340 0.000 0.000 0.206 89 L C 2.816 179.668 176.870 -0.030 0.000 1.074 89 L CA 1.525 56.352 54.840 -0.020 0.000 0.745 89 L CB -0.716 41.336 42.059 -0.012 0.000 0.898 89 L HN 0.050 nan 8.230 nan 0.000 0.433 90 V N 0.112 120.028 119.914 0.003 0.000 2.295 90 V HA -0.342 3.778 4.120 0.000 0.000 0.246 90 V C 2.643 178.759 176.094 0.036 0.000 1.049 90 V CA 2.146 64.454 62.300 0.015 0.000 1.024 90 V CB -1.108 30.735 31.823 0.033 0.000 0.648 90 V HN 0.691 nan 8.190 nan 0.000 0.447 91 H N -0.280 118.761 119.070 -0.048 0.000 2.293 91 H HA -0.186 4.370 4.556 -0.000 0.000 0.300 91 H C 2.666 177.941 175.328 -0.088 0.000 1.082 91 H CA 1.945 57.966 56.048 -0.046 0.000 1.308 91 H CB 0.065 29.779 29.762 -0.081 0.000 1.375 91 H HN 0.454 nan 8.280 nan 0.000 0.495 92 S N -0.134 115.434 115.700 -0.219 0.000 2.370 92 S HA -0.167 4.303 4.470 0.000 0.000 0.226 92 S C 2.095 176.459 174.600 -0.394 0.000 1.033 92 S CA 1.300 59.285 58.200 -0.360 0.000 1.011 92 S CB -0.116 62.920 63.200 -0.273 0.000 0.852 92 S HN 0.477 nan 8.310 nan 0.000 0.457 93 Q N 0.525 120.147 119.800 -0.296 0.000 2.135 93 Q HA -0.106 4.234 4.340 0.000 0.000 0.204 93 Q C 2.583 178.536 176.000 -0.077 0.000 0.981 93 Q CA 2.010 57.676 55.803 -0.227 0.000 0.856 93 Q CB -1.281 27.396 28.738 -0.102 0.000 0.902 93 Q HN 0.926 nan 8.270 nan 0.000 0.425 94 T N -2.887 111.635 114.554 -0.052 0.000 2.821 94 T HA -0.161 4.189 4.350 0.000 0.000 0.267 94 T C 1.519 176.221 174.700 0.003 0.000 1.046 94 T CA 0.870 62.968 62.100 -0.003 0.000 1.139 94 T CB -0.427 68.458 68.868 0.028 0.000 0.871 94 T HN 0.193 nan 8.240 nan 0.000 0.454 95 W N 1.976 123.080 121.300 -0.328 0.000 2.335 95 W HA 0.024 4.684 4.660 -0.000 0.000 0.311 95 W C 2.579 178.902 176.519 -0.326 0.000 1.213 95 W CA 1.129 58.225 57.345 -0.415 0.000 1.274 95 W CB -1.112 28.101 29.460 -0.411 0.000 1.148 95 W HN 0.532 nan 8.180 nan 0.000 0.498 96 H N -0.647 118.418 119.070 -0.009 0.000 2.357 96 H HA -0.184 4.372 4.556 -0.000 0.000 0.296 96 H C 2.233 177.576 175.328 0.026 0.000 1.108 96 H CA 1.266 57.341 56.048 0.045 0.000 1.273 96 H CB 0.015 29.830 29.762 0.089 0.000 1.367 96 H HN -0.044 nan 8.280 nan 0.000 0.498 97 R N 0.571 121.141 120.500 0.116 0.000 2.115 97 R HA -0.060 4.280 4.340 0.000 0.000 0.226 97 R C 2.435 178.753 176.300 0.029 0.000 1.100 97 R CA 0.557 56.702 56.100 0.076 0.000 0.980 97 R CB -0.652 29.675 30.300 0.046 0.000 0.875 97 R HN 0.223 nan 8.270 nan 0.000 0.445 98 V N 0.835 120.698 119.914 -0.086 0.000 2.307 98 V HA -0.205 3.915 4.120 0.000 0.000 0.245 98 V C 2.121 178.235 176.094 0.032 0.000 1.045 98 V CA 1.565 63.790 62.300 -0.125 0.000 1.024 98 V CB -0.602 31.006 31.823 -0.358 0.000 0.651 98 V HN 0.034 nan 8.190 nan 0.000 0.449 99 F N 0.553 120.512 119.950 0.014 0.000 2.293 99 F HA -0.082 4.445 4.527 0.000 0.000 0.300 99 F C 2.225 178.031 175.800 0.010 0.000 1.086 99 F CA 0.694 58.690 58.000 -0.006 0.000 1.375 99 F CB -1.117 37.877 39.000 -0.010 0.000 1.045 99 F HN 0.231 nan 8.300 nan 0.000 0.516 100 D N 0.322 120.873 120.400 0.253 0.000 2.149 100 D HA -0.150 4.490 4.640 0.000 0.000 0.198 100 D C 2.093 178.552 176.300 0.265 0.000 0.990 100 D CA 1.021 55.197 54.000 0.294 0.000 0.839 100 D CB -0.084 40.887 40.800 0.285 0.000 0.948 100 D HN 0.028 nan 8.370 nan 0.000 0.460 101 K N 0.137 120.648 120.400 0.184 0.000 2.283 101 K HA 0.034 4.354 4.320 0.000 0.000 0.202 101 K C 2.050 178.728 176.600 0.131 0.000 1.048 101 K CA 0.251 56.628 56.287 0.150 0.000 0.948 101 K CB -0.200 32.362 32.500 0.103 0.000 0.742 101 K HN 0.321 nan 8.250 nan 0.000 0.458 102 I N -0.153 120.480 120.570 0.106 0.000 2.368 102 I HA -0.178 3.992 4.170 0.000 0.000 0.238 102 I C 2.593 178.675 176.117 -0.059 0.000 1.076 102 I CA 0.625 61.934 61.300 0.014 0.000 1.397 102 I CB -0.280 37.694 38.000 -0.044 0.000 1.141 102 I HN 0.137 nan 8.210 nan 0.000 0.430 103 Q N 0.929 120.643 119.800 -0.142 0.000 2.112 103 Q HA -0.232 4.108 4.340 0.000 0.000 0.206 103 Q C 1.246 177.136 176.000 -0.183 0.000 0.987 103 Q CA 2.057 57.683 55.803 -0.295 0.000 0.858 103 Q CB -0.077 28.334 28.738 -0.545 0.000 0.905 103 Q HN 0.598 nan 8.270 nan 0.000 0.420 104 Y N -0.728 119.657 120.300 0.140 0.000 2.607 104 Y HA 0.209 4.759 4.550 0.000 0.000 0.266 104 Y C 0.611 176.578 175.900 0.112 0.000 1.178 104 Y CA -1.165 57.001 58.100 0.110 0.000 1.226 104 Y CB 0.258 38.762 38.460 0.074 0.000 1.144 104 Y HN 0.143 nan 8.280 nan 0.000 0.528 105 C N 1.993 121.436 119.300 0.238 0.000 2.550 105 C HA -0.116 4.344 4.460 0.000 0.000 0.406 105 C C 2.474 177.555 174.990 0.151 0.000 1.366 105 C CA 0.343 59.475 59.018 0.190 0.000 1.712 105 C CB 0.083 27.947 27.740 0.205 0.000 2.613 105 C HN 0.776 nan 8.230 nan 0.000 0.608 106 R N 2.633 123.207 120.500 0.124 0.000 2.237 106 R HA 0.071 4.411 4.340 0.000 0.000 0.219 106 R C 0.263 176.608 176.300 0.075 0.000 1.080 106 R CA 1.068 57.234 56.100 0.109 0.000 0.995 106 R CB 0.139 30.497 30.300 0.097 0.000 0.875 106 R HN 0.625 nan 8.270 nan 0.000 0.462 107 V N 1.123 121.078 119.914 0.069 0.000 3.040 107 V HA 0.419 4.539 4.120 0.000 0.000 0.312 107 V C -2.466 173.661 176.094 0.054 0.000 1.115 107 V CA -2.855 59.472 62.300 0.046 0.000 0.998 107 V CB 2.390 34.247 31.823 0.056 0.000 1.042 107 V HN 0.089 nan 8.190 nan 0.000 0.433 108 P HA 0.216 nan 4.420 nan 0.000 0.271 108 P C -1.226 176.206 177.300 0.221 0.000 1.216 108 P CA 0.145 63.314 63.100 0.116 0.000 0.776 108 P CB 0.584 32.310 31.700 0.042 0.000 0.881 109 V N 5.149 125.294 119.914 0.386 0.000 2.448 109 V HA 0.428 4.548 4.120 0.000 0.000 0.295 109 V C 0.230 176.352 176.094 0.046 0.000 1.025 109 V CA -0.400 61.971 62.300 0.118 0.000 0.859 109 V CB 1.430 33.240 31.823 -0.022 0.000 0.988 109 V HN 0.365 nan 8.190 nan 0.000 0.431 110 I N 3.810 124.395 120.570 0.026 0.000 2.436 110 I HA 0.740 4.910 4.170 0.000 0.000 0.289 110 I C 0.164 176.282 176.117 0.002 0.000 1.010 110 I CA -0.526 60.774 61.300 -0.000 0.000 1.098 110 I CB 2.008 39.993 38.000 -0.025 0.000 1.266 110 I HN 0.666 nan 8.210 nan 0.000 0.434 111 A N 4.916 127.720 122.820 -0.026 0.000 2.304 111 A HA 0.860 5.180 4.320 0.000 0.000 0.323 111 A C -0.195 177.350 177.584 -0.065 0.000 1.195 111 A CA -0.564 51.461 52.037 -0.020 0.000 0.826 111 A CB 1.029 19.946 19.000 -0.138 0.000 1.184 111 A HN 0.775 nan 8.150 nan 0.000 0.496 112 A N 3.369 126.211 122.820 0.038 0.000 2.252 112 A HA 0.627 4.947 4.320 0.000 0.000 0.309 112 A C -0.371 177.205 177.584 -0.013 0.000 1.285 112 A CA -0.271 51.788 52.037 0.036 0.000 0.900 112 A CB -0.197 18.886 19.000 0.138 0.000 1.157 112 A HN 0.800 nan 8.150 nan 0.000 0.536 113 L N 3.370 124.515 121.223 -0.130 0.000 2.329 113 L HA 0.695 5.035 4.340 0.000 0.000 0.279 113 L C 0.204 177.032 176.870 -0.070 0.000 1.014 113 L CA -0.642 54.055 54.840 -0.239 0.000 0.814 113 L CB 1.694 43.570 42.059 -0.305 0.000 1.257 113 L HN 0.919 nan 8.230 nan 0.000 0.424 114 K N 1.037 121.424 120.400 -0.023 0.000 2.579 114 K HA 0.731 5.051 4.320 0.000 0.000 0.284 114 K C 0.148 176.704 176.600 -0.074 0.000 0.990 114 K CA -0.350 55.912 56.287 -0.040 0.000 0.880 114 K CB 1.557 34.060 32.500 0.005 0.000 1.488 114 K HN 0.595 nan 8.250 nan 0.000 0.425 115 G N 0.934 109.674 108.800 -0.100 0.000 2.602 115 G HA2 -0.251 3.709 3.960 0.000 0.000 0.317 115 G HA3 -0.251 3.709 3.960 0.000 0.000 0.317 115 G C 0.170 174.847 174.900 -0.373 0.000 1.327 115 G CA 0.332 45.379 45.100 -0.088 0.000 0.971 115 G HN 1.294 nan 8.290 nan 0.000 0.540 116 A N -1.097 121.602 122.820 -0.202 0.000 2.548 116 A HA 0.472 4.792 4.320 0.000 0.000 0.247 116 A C 0.333 177.738 177.584 -0.299 0.000 1.067 116 A CA 0.902 52.542 52.037 -0.662 0.000 0.757 116 A CB 0.183 19.001 19.000 -0.303 0.000 0.996 116 A HN 1.795 nan 8.150 nan 0.000 0.504 117 V N 5.559 125.251 119.914 -0.369 0.000 2.380 117 V HA 0.377 4.497 4.120 0.000 0.000 0.268 117 V C -0.305 175.825 176.094 0.059 0.000 1.008 117 V CA 0.039 62.319 62.300 -0.033 0.000 0.823 117 V CB 0.027 31.798 31.823 -0.088 0.000 1.053 117 V HN 0.776 nan 8.190 nan 0.000 0.446 118 I N 2.514 123.145 120.570 0.102 0.000 2.619 118 I HA 0.689 4.859 4.170 0.000 0.000 0.292 118 I C 1.097 177.303 176.117 0.149 0.000 1.100 118 I CA 0.159 61.529 61.300 0.116 0.000 1.043 118 I CB 2.187 40.226 38.000 0.064 0.000 1.239 118 I HN 0.697 nan 8.210 nan 0.000 0.420 119 G N 4.387 113.278 108.800 0.151 0.000 2.629 119 G HA2 -0.340 3.620 3.960 0.000 0.000 0.313 119 G HA3 -0.340 3.620 3.960 0.000 0.000 0.313 119 G C 0.974 175.995 174.900 0.201 0.000 1.217 119 G CA 0.549 45.735 45.100 0.143 0.000 0.994 119 G HN 0.974 nan 8.290 nan 0.000 0.549 120 G N 0.595 109.560 108.800 0.274 0.000 2.471 120 G HA2 0.263 4.223 3.960 0.000 0.000 0.219 120 G HA3 0.263 4.223 3.960 0.000 0.000 0.219 120 G C 1.767 176.893 174.900 0.378 0.000 1.125 120 G CA 1.798 47.187 45.100 0.481 0.000 0.775 120 G HN 1.657 nan 8.290 nan 0.000 0.548 121 G N 0.994 109.957 108.800 0.271 0.000 2.421 121 G HA2 -0.152 3.808 3.960 0.000 0.000 0.216 121 G HA3 -0.152 3.808 3.960 0.000 0.000 0.216 121 G C 1.682 176.762 174.900 0.300 0.000 1.171 121 G CA 1.009 46.268 45.100 0.265 0.000 0.775 121 G HN 0.406 nan 8.290 nan 0.000 0.543 122 L N 0.660 122.024 121.223 0.235 0.000 2.093 122 L HA 0.097 4.437 4.340 0.000 0.000 0.208 122 L C 2.570 179.498 176.870 0.098 0.000 1.085 122 L CA 1.881 56.842 54.840 0.202 0.000 0.755 122 L CB -0.565 41.637 42.059 0.237 0.000 0.904 122 L HN 0.354 nan 8.230 nan 0.000 0.435 123 E N -0.713 119.550 120.200 0.106 0.000 2.153 123 E HA -0.238 4.112 4.350 0.000 0.000 0.194 123 E C 2.057 178.451 176.600 -0.343 0.000 0.988 123 E CA 1.328 57.727 56.400 -0.001 0.000 0.811 123 E CB -0.295 29.542 29.700 0.228 0.000 0.746 123 E HN 0.449 nan 8.360 nan 0.000 0.466 124 L N 0.899 121.944 121.223 -0.298 0.000 2.044 124 L HA -0.019 4.321 4.340 0.000 0.000 0.205 124 L C 2.216 178.927 176.870 -0.265 0.000 1.075 124 L CA 2.009 56.498 54.840 -0.585 0.000 0.747 124 L CB -0.753 41.242 42.059 -0.107 0.000 0.903 124 L HN -0.001 nan 8.230 nan 0.000 0.435 125 A N -0.898 121.916 122.820 -0.010 0.000 1.940 125 A HA -0.255 4.065 4.320 0.000 0.000 0.219 125 A C 2.387 179.866 177.584 -0.175 0.000 1.176 125 A CA 1.922 53.887 52.037 -0.119 0.000 0.631 125 A CB -1.601 17.289 19.000 -0.183 0.000 0.814 125 A HN 0.668 nan 8.150 nan 0.000 0.446 126 C N -1.039 118.154 119.300 -0.178 0.000 2.411 126 C HA 0.027 4.487 4.460 0.000 0.000 0.279 126 C C 3.204 178.038 174.990 -0.261 0.000 1.288 126 C CA 0.779 59.677 59.018 -0.200 0.000 1.764 126 C CB -1.401 26.239 27.740 -0.167 0.000 1.974 126 C HN 0.704 nan 8.230 nan 0.000 0.498 127 A N 0.260 122.860 122.820 -0.365 0.000 2.066 127 A HA 0.423 4.743 4.320 0.000 0.000 0.218 127 A C 1.393 178.742 177.584 -0.392 0.000 1.157 127 A CA 1.079 52.892 52.037 -0.373 0.000 0.670 127 A CB -0.480 18.243 19.000 -0.462 0.000 0.804 127 A HN 0.562 nan 8.150 nan 0.000 0.453 128 A N -0.848 121.761 122.820 -0.351 0.000 2.386 128 A HA 0.399 4.719 4.320 0.000 0.000 0.246 128 A C 0.719 178.036 177.584 -0.446 0.000 1.089 128 A CA 0.332 52.125 52.037 -0.407 0.000 0.790 128 A CB -0.124 18.750 19.000 -0.210 0.000 1.042 128 A HN 0.596 nan 8.150 nan 0.000 0.497 129 H N 0.181 119.209 119.070 -0.071 0.000 2.343 129 H HA 0.253 4.809 4.556 -0.000 0.000 0.303 129 H C -0.046 175.256 175.328 -0.043 0.000 1.068 129 H CA 1.272 57.281 56.048 -0.066 0.000 1.359 129 H CB 0.068 29.798 29.762 -0.053 0.000 1.402 129 H HN 0.464 nan 8.280 nan 0.000 0.515 130 I N 0.835 121.438 120.570 0.054 0.000 2.545 130 I HA 0.344 4.513 4.170 0.000 0.000 0.292 130 I C -0.577 175.554 176.117 0.023 0.000 1.040 130 I CA -0.733 60.607 61.300 0.068 0.000 1.068 130 I CB 2.387 40.457 38.000 0.116 0.000 1.251 130 I HN 0.028 nan 8.210 nan 0.000 0.424 131 R N 4.353 124.875 120.500 0.038 0.000 2.445 131 R HA 0.696 5.036 4.340 0.000 0.000 0.308 131 R C -1.323 175.030 176.300 0.089 0.000 0.961 131 R CA -0.714 55.389 56.100 0.005 0.000 0.862 131 R CB 2.488 32.772 30.300 -0.027 0.000 1.144 131 R HN 0.309 nan 8.270 nan 0.000 0.447 132 V N 2.326 122.259 119.914 0.032 0.000 2.378 132 V HA 0.597 4.717 4.120 0.000 0.000 0.288 132 V C -0.312 175.802 176.094 0.033 0.000 1.016 132 V CA -0.828 61.505 62.300 0.054 0.000 0.840 132 V CB 1.542 33.329 31.823 -0.060 0.000 0.994 132 V HN 0.901 nan 8.190 nan 0.000 0.431 133 A N 3.821 126.688 122.820 0.079 0.000 2.318 133 A HA 0.708 5.028 4.320 0.000 0.000 0.324 133 A C -0.199 177.412 177.584 0.045 0.000 1.170 133 A CA -0.557 51.515 52.037 0.058 0.000 0.810 133 A CB 0.853 19.932 19.000 0.131 0.000 1.198 133 A HN 0.819 nan 8.150 nan 0.000 0.484 134 E N 1.339 121.549 120.200 0.017 0.000 2.345 134 E HA 0.453 4.803 4.350 0.000 0.000 0.259 134 E C 1.361 177.968 176.600 0.011 0.000 1.117 134 E CA 0.216 56.626 56.400 0.016 0.000 0.913 134 E CB 1.187 30.892 29.700 0.008 0.000 1.057 134 E HN 0.752 nan 8.360 nan 0.000 0.432 135 A N 1.520 124.349 122.820 0.016 0.000 1.948 135 A HA -0.226 4.094 4.320 0.000 0.000 0.220 135 A C 2.024 179.616 177.584 0.015 0.000 1.177 135 A CA 2.271 54.319 52.037 0.018 0.000 0.636 135 A CB -0.810 18.201 19.000 0.017 0.000 0.815 135 A HN 0.622 nan 8.150 nan 0.000 0.449 136 S N -0.276 115.429 115.700 0.009 0.000 2.547 136 S HA 0.388 4.858 4.470 0.000 0.000 0.235 136 S C 0.970 175.590 174.600 0.035 0.000 0.980 136 S CA 0.425 58.643 58.200 0.030 0.000 0.941 136 S CB -0.818 62.388 63.200 0.011 0.000 0.763 136 S HN 0.963 nan 8.310 nan 0.000 0.532 137 A N 1.514 124.295 122.820 -0.066 0.000 2.445 137 A HA 0.568 4.888 4.320 0.000 0.000 0.242 137 A C -0.206 177.199 177.584 -0.297 0.000 1.075 137 A CA -0.502 51.383 52.037 -0.252 0.000 0.777 137 A CB -0.137 18.655 19.000 -0.346 0.000 1.013 137 A HN 0.851 nan 8.150 nan 0.000 0.493 138 Y N -1.654 118.317 120.300 -0.547 0.000 2.597 138 Y HA 0.728 5.278 4.550 0.000 0.000 0.340 138 Y C -1.670 173.838 175.900 -0.653 0.000 1.097 138 Y CA -1.609 56.151 58.100 -0.568 0.000 1.037 138 Y CB 1.028 39.368 38.460 -0.199 0.000 1.305 138 Y HN 0.514 nan 8.280 nan 0.000 0.463 139 Y N 1.073 121.421 120.300 0.080 0.000 2.391 139 Y HA 0.892 5.442 4.550 0.000 0.000 0.341 139 Y C -0.137 175.836 175.900 0.123 0.000 0.965 139 Y CA -0.923 57.177 58.100 -0.001 0.000 1.067 139 Y CB 2.287 40.553 38.460 -0.324 0.000 1.199 139 Y HN 1.036 nan 8.280 nan 0.000 0.450 140 A N 2.517 125.517 122.820 0.300 0.000 2.612 140 A HA 0.828 5.148 4.320 0.000 0.000 0.293 140 A C -1.997 175.707 177.584 0.200 0.000 1.075 140 A CA -0.790 51.388 52.037 0.235 0.000 0.680 140 A CB 1.349 20.471 19.000 0.203 0.000 1.279 140 A HN 0.740 nan 8.150 nan 0.000 0.411 141 L N 1.716 123.033 121.223 0.157 0.000 2.495 141 L HA 0.349 4.689 4.340 0.000 0.000 0.248 141 L C -2.102 174.819 176.870 0.084 0.000 1.229 141 L CA -1.364 53.544 54.840 0.114 0.000 0.942 141 L CB 2.019 44.138 42.059 0.100 0.000 1.242 141 L HN 0.494 nan 8.230 nan 0.000 0.484 142 P HA -0.007 nan 4.420 nan 0.000 0.255 142 P C 1.100 178.431 177.300 0.051 0.000 1.248 142 P CA 0.144 63.283 63.100 0.065 0.000 0.807 142 P CB 0.262 32.004 31.700 0.069 0.000 1.150 143 E N 0.173 120.401 120.200 0.046 0.000 2.072 143 E HA -0.130 4.220 4.350 0.000 0.000 0.191 143 E C 2.127 178.755 176.600 0.046 0.000 0.985 143 E CA 1.590 58.012 56.400 0.037 0.000 0.801 143 E CB -1.770 27.941 29.700 0.019 0.000 0.750 143 E HN 0.174 nan 8.360 nan 0.000 0.452 144 G N 2.344 111.178 108.800 0.056 0.000 2.663 144 G HA2 -0.452 3.508 3.960 0.000 0.000 0.222 144 G HA3 -0.452 3.508 3.960 0.000 0.000 0.222 144 G C 1.871 176.804 174.900 0.054 0.000 1.146 144 G CA 2.667 47.808 45.100 0.070 0.000 0.764 144 G HN 0.527 nan 8.290 nan 0.000 0.608 145 S N 1.034 116.760 115.700 0.044 0.000 2.419 145 S HA -0.129 4.341 4.470 0.000 0.000 0.233 145 S C 1.937 176.555 174.600 0.030 0.000 1.016 145 S CA 1.349 59.569 58.200 0.034 0.000 0.974 145 S CB -0.249 62.968 63.200 0.028 0.000 0.786 145 S HN 0.724 nan 8.310 nan 0.000 0.492 146 R N 0.670 121.190 120.500 0.032 0.000 2.586 146 R HA 0.458 4.798 4.340 0.000 0.000 0.306 146 R C 1.181 177.500 176.300 0.031 0.000 1.079 146 R CA 0.239 56.356 56.100 0.027 0.000 1.083 146 R CB -0.860 29.453 30.300 0.022 0.000 1.306 146 R HN 0.415 nan 8.270 nan 0.000 0.567 147 G N 1.419 110.243 108.800 0.041 0.000 2.168 147 G HA2 -0.274 3.686 3.960 0.000 0.000 0.257 147 G HA3 -0.274 3.686 3.960 0.000 0.000 0.257 147 G C 0.012 174.952 174.900 0.066 0.000 0.997 147 G CA 0.339 45.468 45.100 0.048 0.000 0.708 147 G HN 0.454 nan 8.290 nan 0.000 0.520 148 I N 0.276 120.891 120.570 0.075 0.000 2.362 148 I HA 0.476 4.646 4.170 0.000 0.000 0.289 148 I C 0.588 176.792 176.117 0.145 0.000 0.994 148 I CA -1.083 60.269 61.300 0.087 0.000 1.158 148 I CB 1.023 39.046 38.000 0.038 0.000 1.315 148 I HN 0.043 nan 8.210 nan 0.000 0.451 149 F N 7.636 127.590 119.950 0.006 0.000 2.373 149 F HA 0.344 4.871 4.527 0.000 0.000 0.302 149 F C 0.292 176.104 175.800 0.019 0.000 1.247 149 F CA -0.389 57.621 58.000 0.017 0.000 1.169 149 F CB 0.843 39.852 39.000 0.016 0.000 1.309 149 F HN 0.173 nan 8.300 nan 0.000 0.537 150 V N 0.945 120.354 119.914 -0.842 0.000 2.649 150 V HA 0.612 4.732 4.120 0.000 0.000 0.292 150 V C 0.446 176.418 176.094 -0.203 0.000 1.055 150 V CA 0.145 62.175 62.300 -0.450 0.000 1.023 150 V CB 0.542 32.083 31.823 -0.471 0.000 0.992 150 V HN 0.954 nan 8.190 nan 0.000 0.480 151 G N 1.964 110.714 108.800 -0.083 0.000 3.441 151 G HA2 0.427 4.387 3.960 0.000 0.000 0.263 151 G HA3 0.427 4.387 3.960 0.000 0.000 0.263 151 G C 0.619 175.612 174.900 0.155 0.000 1.014 151 G CA 0.320 45.422 45.100 0.003 0.000 0.833 151 G HN 1.300 nan 8.290 nan 0.000 0.514 152 G N -0.398 108.542 108.800 0.233 0.000 3.805 152 G HA2 0.447 4.407 3.960 0.000 0.000 0.290 152 G HA3 0.447 4.407 3.960 0.000 0.000 0.290 152 G C 1.105 176.268 174.900 0.438 0.000 1.077 152 G CA 0.097 45.514 45.100 0.528 0.000 0.852 152 G HN 1.196 nan 8.290 nan 0.000 0.531 153 G N -0.709 108.187 108.800 0.159 0.000 2.199 153 G HA2 -0.221 3.739 3.960 0.000 0.000 0.254 153 G HA3 -0.221 3.739 3.960 0.000 0.000 0.254 153 G C 1.442 176.337 174.900 -0.009 0.000 0.982 153 G CA 0.558 45.629 45.100 -0.048 0.000 0.632 153 G HN 1.102 nan 8.290 nan 0.000 0.529 154 G N 1.053 109.861 108.800 0.012 0.000 2.432 154 G HA2 0.045 4.005 3.960 0.000 0.000 0.219 154 G HA3 0.045 4.005 3.960 0.000 0.000 0.219 154 G C 2.052 176.915 174.900 -0.062 0.000 1.135 154 G CA 2.119 47.196 45.100 -0.038 0.000 0.767 154 G HN 1.640 nan 8.290 nan 0.000 0.550 155 S N -0.308 115.356 115.700 -0.061 0.000 2.481 155 S HA 0.056 4.526 4.470 0.000 0.000 0.231 155 S C 2.004 176.621 174.600 0.027 0.000 0.996 155 S CA 1.084 59.284 58.200 0.000 0.000 0.942 155 S CB 0.182 63.454 63.200 0.119 0.000 0.768 155 S HN 0.110 nan 8.310 nan 0.000 0.520 156 V N 1.167 121.084 119.914 0.005 0.000 2.672 156 V HA 0.184 4.304 4.120 0.000 0.000 0.242 156 V C 2.749 178.818 176.094 -0.041 0.000 1.059 156 V CA 0.836 63.134 62.300 -0.004 0.000 1.081 156 V CB -0.373 31.447 31.823 -0.005 0.000 0.752 156 V HN 0.353 nan 8.190 nan 0.000 0.472 157 R N -0.432 120.029 120.500 -0.065 0.000 2.080 157 R HA 0.016 4.356 4.340 0.000 0.000 0.222 157 R C 2.154 178.383 176.300 -0.119 0.000 1.107 157 R CA 1.029 57.071 56.100 -0.098 0.000 0.980 157 R CB -0.359 29.869 30.300 -0.121 0.000 0.879 157 R HN 0.305 nan 8.270 nan 0.000 0.439 158 L N 1.551 122.703 121.223 -0.119 0.000 2.109 158 L HA 0.024 4.364 4.340 0.000 0.000 0.207 158 L C -1.193 175.567 176.870 -0.184 0.000 1.086 158 L CA 1.568 56.306 54.840 -0.170 0.000 0.760 158 L CB -0.728 41.246 42.059 -0.141 0.000 0.910 158 L HN -0.018 nan 8.230 nan 0.000 0.437 159 P HA -0.132 nan 4.420 nan 0.000 0.218 159 P C 1.361 178.591 177.300 -0.116 0.000 1.149 159 P CA 1.422 64.457 63.100 -0.108 0.000 0.817 159 P CB -0.064 31.603 31.700 -0.054 0.000 0.785 160 R N -0.823 119.612 120.500 -0.108 0.000 2.152 160 R HA -0.026 4.314 4.340 0.000 0.000 0.232 160 R C 2.039 178.256 176.300 -0.137 0.000 1.117 160 R CA 1.000 57.037 56.100 -0.104 0.000 0.981 160 R CB -0.694 29.555 30.300 -0.086 0.000 0.870 160 R HN 0.279 nan 8.270 nan 0.000 0.451 161 L N -0.287 120.821 121.223 -0.190 0.000 2.253 161 L HA 0.122 4.462 4.340 0.000 0.000 0.205 161 L C 2.004 178.700 176.870 -0.290 0.000 1.078 161 L CA 0.708 55.405 54.840 -0.239 0.000 0.805 161 L CB 0.042 41.916 42.059 -0.308 0.000 0.963 161 L HN 0.216 nan 8.230 nan 0.000 0.459 162 I N -4.032 116.341 120.570 -0.327 0.000 4.439 162 I HA 0.563 4.733 4.170 0.000 0.000 0.331 162 I C 0.619 176.596 176.117 -0.234 0.000 1.345 162 I CA -0.193 60.883 61.300 -0.374 0.000 1.193 162 I CB 0.797 38.387 38.000 -0.685 0.000 1.221 162 I HN 0.061 nan 8.210 nan 0.000 0.429 163 G N 1.352 110.051 108.800 -0.169 0.000 2.721 163 G HA2 -0.164 3.796 3.960 0.000 0.000 0.686 163 G HA3 -0.164 3.796 3.960 0.000 0.000 0.686 163 G C 0.074 174.922 174.900 -0.086 0.000 1.236 163 G CA -0.382 44.654 45.100 -0.107 0.000 0.786 163 G HN 0.015 nan 8.290 nan 0.000 0.616 164 V N 1.855 121.741 119.914 -0.048 0.000 2.332 164 V HA -0.168 3.952 4.120 0.000 0.000 0.248 164 V C 3.345 179.434 176.094 -0.007 0.000 1.055 164 V CA 3.573 65.863 62.300 -0.017 0.000 1.038 164 V CB -1.230 30.593 31.823 0.000 0.000 0.651 164 V HN 1.741 nan 8.190 nan 0.000 0.450 165 A N -0.466 122.345 122.820 -0.015 0.000 1.902 165 A HA -0.216 4.104 4.320 0.000 0.000 0.217 165 A C 2.378 179.966 177.584 0.008 0.000 1.181 165 A CA 1.771 53.807 52.037 -0.001 0.000 0.623 165 A CB -0.496 18.499 19.000 -0.008 0.000 0.818 165 A HN 0.492 nan 8.150 nan 0.000 0.443 166 R N -1.465 119.024 120.500 -0.018 0.000 2.092 166 R HA -0.058 4.282 4.340 0.000 0.000 0.231 166 R C 2.313 178.662 176.300 0.083 0.000 1.119 166 R CA 1.524 57.636 56.100 0.021 0.000 0.970 166 R CB -0.331 29.923 30.300 -0.077 0.000 0.864 166 R HN 0.697 nan 8.270 nan 0.000 0.440 167 M N 0.183 119.798 119.600 0.026 0.000 2.077 167 M HA -0.129 4.351 4.480 0.000 0.000 0.261 167 M C 2.264 178.611 176.300 0.078 0.000 1.070 167 M CA 1.925 57.257 55.300 0.054 0.000 1.125 167 M CB -0.136 32.466 32.600 0.004 0.000 1.339 167 M HN 0.193 nan 8.290 nan 0.000 0.409 168 A N 0.363 123.222 122.820 0.065 0.000 1.903 168 A HA -0.307 4.013 4.320 0.000 0.000 0.219 168 A C 1.704 179.334 177.584 0.076 0.000 1.191 168 A CA 2.571 54.653 52.037 0.076 0.000 0.638 168 A CB -1.374 17.663 19.000 0.061 0.000 0.823 168 A HN 0.735 nan 8.150 nan 0.000 0.451 169 D N -0.885 119.558 120.400 0.072 0.000 2.104 169 D HA -0.190 4.450 4.640 0.000 0.000 0.194 169 D C 1.938 178.284 176.300 0.076 0.000 0.994 169 D CA 1.954 55.995 54.000 0.068 0.000 0.830 169 D CB -0.281 40.559 40.800 0.066 0.000 0.959 169 D HN 0.479 nan 8.370 nan 0.000 0.452 170 M N -0.685 118.986 119.600 0.118 0.000 2.082 170 M HA -0.185 4.295 4.480 0.000 0.000 0.258 170 M C 2.364 178.720 176.300 0.093 0.000 1.069 170 M CA 1.574 56.950 55.300 0.126 0.000 1.102 170 M CB -0.214 32.515 32.600 0.215 0.000 1.336 170 M HN 0.192 nan 8.290 nan 0.000 0.404 171 M N -0.624 119.031 119.600 0.093 0.000 2.200 171 M HA -0.131 4.349 4.480 0.000 0.000 0.265 171 M C 2.008 178.355 176.300 0.078 0.000 1.066 171 M CA 1.326 56.677 55.300 0.086 0.000 1.127 171 M CB -0.334 32.327 32.600 0.101 0.000 1.379 171 M HN 0.286 nan 8.290 nan 0.000 0.420 172 L N -0.436 120.830 121.223 0.071 0.000 2.156 172 L HA -0.099 4.241 4.340 0.000 0.000 0.208 172 L C 2.329 179.224 176.870 0.041 0.000 1.095 172 L CA 1.438 56.312 54.840 0.056 0.000 0.770 172 L CB -0.579 41.509 42.059 0.049 0.000 0.914 172 L HN 0.441 nan 8.230 nan 0.000 0.439 173 T N -5.564 109.012 114.554 0.035 0.000 3.003 173 T HA 0.305 4.655 4.350 0.000 0.000 0.261 173 T C 1.337 176.044 174.700 0.012 0.000 1.003 173 T CA 0.398 62.508 62.100 0.018 0.000 0.917 173 T CB 0.995 69.866 68.868 0.006 0.000 1.084 173 T HN 0.327 nan 8.240 nan 0.000 0.522 174 G N 2.252 111.067 108.800 0.025 0.000 2.148 174 G HA2 -0.324 3.636 3.960 0.000 0.000 0.254 174 G HA3 -0.324 3.636 3.960 0.000 0.000 0.254 174 G C 0.135 175.037 174.900 0.002 0.000 0.981 174 G CA 0.156 45.270 45.100 0.025 0.000 0.670 174 G HN 0.895 nan 8.290 nan 0.000 0.528 175 R N -0.015 120.471 120.500 -0.023 0.000 2.537 175 R HA 0.340 4.680 4.340 0.000 0.000 0.281 175 R C 0.246 176.475 176.300 -0.119 0.000 0.988 175 R CA 0.416 56.452 56.100 -0.107 0.000 1.077 175 R CB 0.352 30.556 30.300 -0.160 0.000 0.932 175 R HN 0.191 nan 8.270 nan 0.000 0.409 176 V N 5.999 125.808 119.914 -0.175 0.000 2.483 176 V HA 0.329 4.449 4.120 0.000 0.000 0.295 176 V C -0.845 175.101 176.094 -0.248 0.000 1.035 176 V CA -0.586 61.654 62.300 -0.101 0.000 0.896 176 V CB 1.281 33.068 31.823 -0.060 0.000 0.986 176 V HN 0.632 nan 8.190 nan 0.000 0.447 177 Y N 1.902 122.244 120.300 0.070 0.000 2.409 177 Y HA 0.513 5.063 4.550 -0.000 0.000 0.339 177 Y C 0.865 176.809 175.900 0.074 0.000 1.033 177 Y CA -0.487 57.644 58.100 0.053 0.000 1.094 177 Y CB 2.026 40.434 38.460 -0.086 0.000 1.210 177 Y HN 0.752 nan 8.280 nan 0.000 0.456 178 S N 1.015 116.849 115.700 0.223 0.000 2.624 178 S HA 0.469 4.939 4.470 0.000 0.000 0.263 178 S C 1.266 175.969 174.600 0.171 0.000 1.287 178 S CA -0.253 58.027 58.200 0.134 0.000 0.990 178 S CB 1.304 64.557 63.200 0.090 0.000 0.950 178 S HN 0.874 nan 8.310 nan 0.000 0.561 179 A N 1.718 124.592 122.820 0.090 0.000 1.917 179 A HA 0.054 4.374 4.320 0.000 0.000 0.219 179 A C 2.419 180.085 177.584 0.137 0.000 1.182 179 A CA 2.113 54.240 52.037 0.149 0.000 0.633 179 A CB -1.763 17.267 19.000 0.050 0.000 0.819 179 A HN 1.395 nan 8.150 nan 0.000 0.448 180 A N -0.474 122.397 122.820 0.085 0.000 1.898 180 A HA -0.147 4.173 4.320 0.000 0.000 0.216 180 A C 1.918 179.521 177.584 0.031 0.000 1.181 180 A CA 1.739 53.806 52.037 0.051 0.000 0.620 180 A CB -0.495 18.528 19.000 0.038 0.000 0.819 180 A HN 0.625 nan 8.150 nan 0.000 0.442 181 E N -0.633 119.611 120.200 0.073 0.000 2.072 181 E HA -0.058 4.292 4.350 0.000 0.000 0.191 181 E C 2.120 178.693 176.600 -0.044 0.000 0.985 181 E CA 0.803 57.227 56.400 0.040 0.000 0.801 181 E CB -0.377 29.496 29.700 0.290 0.000 0.750 181 E HN 0.591 nan 8.360 nan 0.000 0.452 182 G N 0.714 109.556 108.800 0.069 0.000 2.422 182 G HA2 -0.258 3.702 3.960 0.000 0.000 0.218 182 G HA3 -0.258 3.702 3.960 0.000 0.000 0.218 182 G C 1.698 176.651 174.900 0.089 0.000 1.146 182 G CA 0.707 45.839 45.100 0.052 0.000 0.769 182 G HN 0.241 nan 8.290 nan 0.000 0.547 183 V N 1.243 121.179 119.914 0.036 0.000 2.427 183 V HA -0.159 3.961 4.120 0.000 0.000 0.248 183 V C 3.119 179.172 176.094 -0.067 0.000 1.051 183 V CA 2.152 64.450 62.300 -0.003 0.000 1.048 183 V CB -0.092 31.731 31.823 0.000 0.000 0.666 183 V HN 0.357 nan 8.190 nan 0.000 0.456 184 V N -1.768 118.062 119.914 -0.140 0.000 2.427 184 V HA -0.191 3.929 4.120 0.000 0.000 0.248 184 V C 2.405 178.400 176.094 -0.165 0.000 1.051 184 V CA 2.175 64.357 62.300 -0.196 0.000 1.048 184 V CB -1.309 30.357 31.823 -0.262 0.000 0.666 184 V HN 0.669 nan 8.190 nan 0.000 0.456 185 H N 1.327 120.371 119.070 -0.043 0.000 2.529 185 H HA 0.336 4.892 4.556 0.000 0.000 0.277 185 H C 2.051 177.254 175.328 -0.208 0.000 0.999 185 H CA 0.847 56.827 56.048 -0.114 0.000 1.256 185 H CB 0.454 30.119 29.762 -0.162 0.000 1.402 185 H HN 0.715 nan 8.280 nan 0.000 0.566 186 G N -0.594 108.159 108.800 -0.079 0.000 2.205 186 G HA2 -0.228 3.732 3.960 0.000 0.000 0.180 186 G HA3 -0.228 3.732 3.960 0.000 0.000 0.180 186 G C 0.839 175.577 174.900 -0.270 0.000 1.004 186 G CA 0.035 45.023 45.100 -0.187 0.000 0.670 186 G HN 0.310 nan 8.290 nan 0.000 0.496 187 F N 2.397 122.164 119.950 -0.306 0.000 2.202 187 F HA 0.179 4.706 4.527 0.000 0.000 0.301 187 F C 1.850 177.480 175.800 -0.282 0.000 1.082 187 F CA 1.701 59.434 58.000 -0.446 0.000 1.313 187 F CB 0.058 38.461 39.000 -0.996 0.000 1.024 187 F HN 0.433 nan 8.300 nan 0.000 0.495 188 S N -1.804 113.896 115.700 -0.001 0.000 2.564 188 S HA 0.394 4.864 4.470 0.000 0.000 0.274 188 S C -0.114 174.467 174.600 -0.031 0.000 1.124 188 S CA -0.894 57.313 58.200 0.012 0.000 0.869 188 S CB 2.008 65.263 63.200 0.092 0.000 1.105 188 S HN 0.048 nan 8.310 nan 0.000 0.472 189 Q N -0.141 119.632 119.800 -0.044 0.000 2.245 189 Q HA 0.269 4.609 4.340 0.000 0.000 0.201 189 Q C -0.788 174.997 176.000 -0.359 0.000 0.955 189 Q CA 1.219 56.891 55.803 -0.218 0.000 0.870 189 Q CB -0.080 28.499 28.738 -0.264 0.000 0.945 189 Q HN 0.728 nan 8.270 nan 0.000 0.461 190 Y N -0.773 119.520 120.300 -0.011 0.000 2.485 190 Y HA 0.557 5.107 4.550 -0.000 0.000 0.345 190 Y C -0.875 175.029 175.900 0.006 0.000 0.998 190 Y CA -1.511 56.585 58.100 -0.007 0.000 1.059 190 Y CB 1.594 40.046 38.460 -0.013 0.000 1.234 190 Y HN -0.112 nan 8.280 nan 0.000 0.461 191 L N 3.387 124.708 121.223 0.164 0.000 2.385 191 L HA 0.672 5.012 4.340 0.000 0.000 0.273 191 L C -1.790 175.136 176.870 0.094 0.000 0.990 191 L CA -0.648 54.255 54.840 0.104 0.000 0.821 191 L CB 1.265 43.362 42.059 0.064 0.000 1.279 191 L HN 0.506 nan 8.230 nan 0.000 0.412 192 I N 4.426 125.036 120.570 0.066 0.000 2.330 192 I HA 0.317 4.487 4.170 0.000 0.000 0.286 192 I C 1.029 177.166 176.117 0.033 0.000 1.025 192 I CA 0.252 61.579 61.300 0.044 0.000 1.197 192 I CB 1.398 39.414 38.000 0.027 0.000 1.358 192 I HN 0.728 nan 8.210 nan 0.000 0.467 193 E N 3.323 123.541 120.200 0.030 0.000 2.158 193 E HA -0.012 4.338 4.350 0.000 0.000 0.191 193 E C -0.073 176.538 176.600 0.017 0.000 0.982 193 E CA 0.879 57.293 56.400 0.023 0.000 0.823 193 E CB 0.132 29.845 29.700 0.020 0.000 0.766 193 E HN 0.552 nan 8.360 nan 0.000 0.468 194 N N -0.445 118.265 118.700 0.016 0.000 2.480 194 N HA 0.459 5.199 4.740 0.000 0.000 0.289 194 N C -0.622 174.895 175.510 0.012 0.000 1.073 194 N CA -0.004 53.053 53.050 0.012 0.000 0.885 194 N CB 2.238 40.731 38.487 0.009 0.000 1.421 194 N HN 0.184 nan 8.380 nan 0.000 0.503 195 G N 0.367 109.174 108.800 0.011 0.000 2.331 195 G HA2 0.029 3.989 3.960 0.000 0.000 0.479 195 G HA3 0.029 3.989 3.960 0.000 0.000 0.479 195 G C -1.450 173.460 174.900 0.017 0.000 1.262 195 G CA -0.800 44.307 45.100 0.012 0.000 1.029 195 G HN 0.516 nan 8.290 nan 0.000 0.487 196 S N -0.154 115.560 115.700 0.023 0.000 2.456 196 S HA 0.669 5.139 4.470 0.000 0.000 0.316 196 S C 1.506 176.129 174.600 0.039 0.000 1.089 196 S CA 0.635 58.859 58.200 0.041 0.000 1.101 196 S CB 1.130 64.367 63.200 0.061 0.000 0.995 196 S HN 2.214 nan 8.310 nan 0.000 0.468 197 A N 4.884 127.729 122.820 0.043 0.000 1.927 197 A HA -0.128 4.192 4.320 0.000 0.000 0.220 197 A C 1.743 179.341 177.584 0.023 0.000 1.185 197 A CA 2.091 54.144 52.037 0.026 0.000 0.639 197 A CB -1.441 17.583 19.000 0.039 0.000 0.820 197 A HN 1.111 nan 8.150 nan 0.000 0.451 198 Y N 0.967 121.244 120.300 -0.039 0.000 2.128 198 Y HA -0.282 4.268 4.550 0.000 0.000 0.284 198 Y C 2.043 177.886 175.900 -0.094 0.000 1.154 198 Y CA 2.224 60.276 58.100 -0.079 0.000 1.149 198 Y CB -0.224 38.166 38.460 -0.117 0.000 0.976 198 Y HN 0.358 nan 8.280 nan 0.000 0.505 199 D N 0.188 120.614 120.400 0.042 0.000 2.104 199 D HA -0.190 4.450 4.640 0.000 0.000 0.194 199 D C 2.065 178.274 176.300 -0.151 0.000 0.994 199 D CA 1.686 55.661 54.000 -0.042 0.000 0.830 199 D CB -0.311 40.512 40.800 0.038 0.000 0.959 199 D HN 0.214 nan 8.370 nan 0.000 0.452 200 K N 1.077 121.399 120.400 -0.130 0.000 2.057 200 K HA -0.018 4.302 4.320 0.000 0.000 0.207 200 K C 1.851 178.304 176.600 -0.244 0.000 1.049 200 K CA 1.487 57.669 56.287 -0.175 0.000 0.931 200 K CB -0.587 31.818 32.500 -0.159 0.000 0.714 200 K HN 0.018 nan 8.250 nan 0.000 0.440 201 A N 0.458 123.126 122.820 -0.254 0.000 1.908 201 A HA -0.144 4.176 4.320 0.000 0.000 0.218 201 A C 2.157 179.568 177.584 -0.290 0.000 1.181 201 A CA 1.668 53.547 52.037 -0.263 0.000 0.627 201 A CB -0.728 18.134 19.000 -0.230 0.000 0.818 201 A HN 0.340 nan 8.150 nan 0.000 0.445 202 L N -0.088 120.897 121.223 -0.397 0.000 2.046 202 L HA -0.154 4.186 4.340 0.000 0.000 0.208 202 L C 2.361 179.110 176.870 -0.202 0.000 1.077 202 L CA 2.162 56.795 54.840 -0.344 0.000 0.747 202 L CB -0.480 41.326 42.059 -0.423 0.000 0.896 202 L HN 0.511 nan 8.230 nan 0.000 0.432 203 E N -0.722 119.370 120.200 -0.180 0.000 2.051 203 E HA -0.244 4.106 4.350 0.000 0.000 0.192 203 E C 2.267 178.793 176.600 -0.123 0.000 0.991 203 E CA 1.423 57.746 56.400 -0.128 0.000 0.799 203 E CB -0.277 29.353 29.700 -0.117 0.000 0.748 203 E HN 0.469 nan 8.360 nan 0.000 0.449 204 L N 0.389 121.514 121.223 -0.164 0.000 2.079 204 L HA -0.145 4.195 4.340 0.000 0.000 0.210 204 L C 2.588 179.402 176.870 -0.094 0.000 1.081 204 L CA 1.243 55.996 54.840 -0.144 0.000 0.752 204 L CB -0.823 41.109 42.059 -0.211 0.000 0.896 204 L HN 0.269 nan 8.230 nan 0.000 0.433 205 G N -0.125 108.612 108.800 -0.106 0.000 2.421 205 G HA2 -0.259 3.701 3.960 0.000 0.000 0.216 205 G HA3 -0.259 3.701 3.960 0.000 0.000 0.216 205 G C 1.401 176.269 174.900 -0.053 0.000 1.171 205 G CA 0.595 45.651 45.100 -0.073 0.000 0.775 205 G HN 0.324 nan 8.290 nan 0.000 0.543 206 N N 0.385 119.047 118.700 -0.062 0.000 2.244 206 N HA -0.078 4.662 4.740 0.000 0.000 0.183 206 N C 2.261 177.753 175.510 -0.031 0.000 1.016 206 N CA 0.997 54.022 53.050 -0.043 0.000 0.866 206 N CB -0.148 38.312 38.487 -0.046 0.000 0.980 206 N HN 0.231 nan 8.380 nan 0.000 0.430 207 R N 1.707 122.185 120.500 -0.036 0.000 2.057 207 R HA -0.044 4.296 4.340 0.000 0.000 0.229 207 R C 2.104 178.398 176.300 -0.010 0.000 1.136 207 R CA 1.266 57.353 56.100 -0.022 0.000 0.952 207 R CB -0.986 29.300 30.300 -0.024 0.000 0.848 207 R HN 0.135 nan 8.270 nan 0.000 0.430 208 V N -0.955 118.951 119.914 -0.012 0.000 2.913 208 V HA 0.098 4.218 4.120 0.000 0.000 0.260 208 V C 1.986 178.080 176.094 0.001 0.000 1.098 208 V CA 1.568 63.867 62.300 -0.002 0.000 1.121 208 V CB -1.009 30.814 31.823 -0.000 0.000 0.714 208 V HN 0.323 nan 8.190 nan 0.000 0.487 209 A N -0.049 122.769 122.820 -0.004 0.000 2.172 209 A HA -0.090 4.230 4.320 0.000 0.000 0.216 209 A C 2.103 179.691 177.584 0.005 0.000 1.154 209 A CA 1.424 53.461 52.037 0.001 0.000 0.701 209 A CB -0.468 18.530 19.000 -0.003 0.000 0.789 209 A HN 0.701 nan 8.150 nan 0.000 0.465 210 Q N 0.175 119.978 119.800 0.005 0.000 2.425 210 Q HA 0.045 4.386 4.340 0.000 0.000 0.204 210 Q C -0.234 175.776 176.000 0.016 0.000 0.933 210 Q CA -0.277 55.532 55.803 0.009 0.000 0.939 210 Q CB 0.066 28.809 28.738 0.009 0.000 1.044 210 Q HN 0.516 nan 8.270 nan 0.000 0.513 211 N N 1.041 119.750 118.700 0.015 0.000 2.482 211 N HA 0.219 4.959 4.740 0.000 0.000 0.260 211 N C -0.561 174.963 175.510 0.023 0.000 1.236 211 N CA 0.025 53.087 53.050 0.020 0.000 0.938 211 N CB 0.664 39.161 38.487 0.016 0.000 1.128 211 N HN 0.134 nan 8.380 nan 0.000 0.448 212 A N 2.093 124.929 122.820 0.027 0.000 2.445 212 A HA 0.266 4.586 4.320 0.000 0.000 0.242 212 A C -1.193 176.411 177.584 0.034 0.000 1.075 212 A CA -0.881 51.173 52.037 0.028 0.000 0.777 212 A CB 0.033 19.050 19.000 0.028 0.000 1.013 212 A HN 0.483 nan 8.150 nan 0.000 0.493 213 P HA -0.127 nan 4.420 nan 0.000 0.218 213 P C 1.334 178.682 177.300 0.080 0.000 1.149 213 P CA 0.545 63.674 63.100 0.049 0.000 0.817 213 P CB 0.113 31.834 31.700 0.034 0.000 0.785 214 L N -0.907 120.356 121.223 0.067 0.000 2.217 214 L HA -0.050 4.290 4.340 0.000 0.000 0.211 214 L C 2.136 179.081 176.870 0.126 0.000 1.107 214 L CA 1.929 56.831 54.840 0.103 0.000 0.783 214 L CB -1.697 40.392 42.059 0.051 0.000 0.919 214 L HN -0.052 nan 8.230 nan 0.000 0.442 215 T N -0.073 114.525 114.554 0.074 0.000 2.635 215 T HA -0.202 4.148 4.350 0.000 0.000 0.267 215 T C 1.714 176.440 174.700 0.043 0.000 1.040 215 T CA 1.792 63.922 62.100 0.050 0.000 1.156 215 T CB -0.228 68.658 68.868 0.030 0.000 0.863 215 T HN 0.347 nan 8.240 nan 0.000 0.430 216 N N 0.617 119.344 118.700 0.046 0.000 2.043 216 N HA -0.067 4.673 4.740 0.000 0.000 0.193 216 N C 1.546 177.065 175.510 0.014 0.000 1.037 216 N CA 1.015 54.072 53.050 0.011 0.000 0.851 216 N CB -0.770 37.733 38.487 0.027 0.000 1.027 216 N HN 0.342 nan 8.380 nan 0.000 0.422 217 F N 1.605 121.540 119.950 -0.025 0.000 2.065 217 F HA -0.213 4.314 4.527 -0.000 0.000 0.298 217 F C 2.224 178.016 175.800 -0.013 0.000 1.112 217 F CA 1.826 59.818 58.000 -0.012 0.000 1.212 217 F CB -0.598 38.401 39.000 -0.001 0.000 0.975 217 F HN 0.071 nan 8.300 nan 0.000 0.476 218 A N -0.646 122.200 122.820 0.043 0.000 1.930 218 A HA -0.090 4.230 4.320 0.000 0.000 0.217 218 A C 2.230 179.746 177.584 -0.114 0.000 1.175 218 A CA 1.902 53.926 52.037 -0.021 0.000 0.627 218 A CB -1.211 17.836 19.000 0.077 0.000 0.815 218 A HN 0.291 nan 8.150 nan 0.000 0.443 219 V N -0.328 119.527 119.914 -0.099 0.000 2.649 219 V HA -0.085 4.035 4.120 0.000 0.000 0.248 219 V C 2.362 178.356 176.094 -0.167 0.000 1.054 219 V CA 1.386 63.621 62.300 -0.108 0.000 1.073 219 V CB -0.484 31.292 31.823 -0.079 0.000 0.699 219 V HN 0.524 nan 8.190 nan 0.000 0.463 220 L N -0.735 120.346 121.223 -0.236 0.000 2.127 220 L HA -0.020 4.320 4.340 0.000 0.000 0.203 220 L C 2.569 179.290 176.870 -0.248 0.000 1.080 220 L CA 1.000 55.659 54.840 -0.302 0.000 0.768 220 L CB -0.417 41.401 42.059 -0.403 0.000 0.924 220 L HN 0.299 nan 8.230 nan 0.000 0.444 221 Q N -0.162 119.415 119.800 -0.372 0.000 2.274 221 Q HA 0.139 4.479 4.340 0.000 0.000 0.198 221 Q C 2.352 178.182 176.000 -0.283 0.000 0.955 221 Q CA 1.234 56.819 55.803 -0.364 0.000 0.859 221 Q CB -0.208 28.091 28.738 -0.732 0.000 0.956 221 Q HN 0.378 nan 8.270 nan 0.000 0.516 222 A N 1.593 124.199 122.820 -0.356 0.000 1.872 222 A HA -0.105 4.215 4.320 0.000 0.000 0.214 222 A C 2.182 179.711 177.584 -0.091 0.000 1.187 222 A CA 1.092 53.028 52.037 -0.169 0.000 0.614 222 A CB -0.752 18.187 19.000 -0.102 0.000 0.826 222 A HN 0.260 nan 8.150 nan 0.000 0.442 223 L N 0.711 121.878 121.223 -0.094 0.000 1.997 223 L HA -0.132 4.208 4.340 0.000 0.000 0.216 223 L C -0.821 176.021 176.870 -0.047 0.000 1.074 223 L CA 2.773 57.577 54.840 -0.060 0.000 0.763 223 L CB -1.352 40.670 42.059 -0.062 0.000 0.890 223 L HN 0.191 nan 8.230 nan 0.000 0.434 224 P HA -0.103 nan 4.420 nan 0.000 0.221 224 P C 1.867 179.158 177.300 -0.014 0.000 1.150 224 P CA 1.589 64.669 63.100 -0.032 0.000 0.800 224 P CB -0.051 31.630 31.700 -0.032 0.000 0.787 225 M N -1.883 117.711 119.600 -0.011 0.000 2.193 225 M HA -0.028 4.452 4.480 0.000 0.000 0.265 225 M C 2.058 178.357 176.300 -0.002 0.000 1.071 225 M CA 1.448 56.750 55.300 0.003 0.000 1.140 225 M CB -0.705 31.900 32.600 0.008 0.000 1.369 225 M HN -0.135 nan 8.290 nan 0.000 0.423 226 I N 0.754 121.319 120.570 -0.009 0.000 2.151 226 I HA -0.291 3.879 4.170 0.000 0.000 0.243 226 I C 2.688 178.800 176.117 -0.009 0.000 1.080 226 I CA 1.527 62.823 61.300 -0.007 0.000 1.339 226 I CB -0.499 37.495 38.000 -0.009 0.000 1.039 226 I HN 0.262 nan 8.210 nan 0.000 0.409 227 A N -0.249 122.562 122.820 -0.014 0.000 2.015 227 A HA -0.181 4.139 4.320 0.000 0.000 0.219 227 A C 2.122 179.698 177.584 -0.013 0.000 1.163 227 A CA 1.520 53.547 52.037 -0.016 0.000 0.646 227 A CB -0.439 18.547 19.000 -0.023 0.000 0.806 227 A HN 0.474 nan 8.150 nan 0.000 0.448 228 E N -0.567 119.628 120.200 -0.008 0.000 2.474 228 E HA 0.323 4.673 4.350 0.000 0.000 0.194 228 E C 0.744 177.344 176.600 -0.000 0.000 1.041 228 E CA 0.064 56.461 56.400 -0.005 0.000 0.874 228 E CB 0.178 29.878 29.700 -0.001 0.000 0.914 228 E HN 0.613 nan 8.360 nan 0.000 0.498 229 A N 1.610 124.430 122.820 0.000 0.000 2.313 229 A HA 0.097 4.417 4.320 0.000 0.000 0.261 229 A C 0.218 177.803 177.584 0.001 0.000 1.090 229 A CA -0.451 51.587 52.037 0.003 0.000 0.807 229 A CB 0.152 19.155 19.000 0.004 0.000 1.055 229 A HN 0.295 nan 8.150 nan 0.000 0.492 230 N N 0.883 119.584 118.700 0.002 0.000 2.356 230 N HA -0.015 4.725 4.740 0.000 0.000 0.252 230 N C -1.698 173.812 175.510 0.000 0.000 1.241 230 N CA -0.899 52.152 53.050 0.001 0.000 0.861 230 N CB 0.713 39.202 38.487 0.002 0.000 1.075 230 N HN 0.182 nan 8.380 nan 0.000 0.461 231 P HA -0.142 nan 4.420 nan 0.000 0.216 231 P C 0.813 178.112 177.300 -0.001 0.000 1.150 231 P CA 1.402 64.500 63.100 -0.002 0.000 0.837 231 P CB 0.208 31.906 31.700 -0.004 0.000 0.786 232 Q N -1.202 118.598 119.800 -0.000 0.000 2.124 232 Q HA -0.099 4.241 4.340 0.000 0.000 0.202 232 Q C 2.172 178.173 176.000 0.002 0.000 0.977 232 Q CA 1.874 57.677 55.803 0.001 0.000 0.850 232 Q CB -1.715 27.024 28.738 0.001 0.000 0.901 232 Q HN 0.229 nan 8.270 nan 0.000 0.429 233 T N -0.296 114.260 114.554 0.003 0.000 2.708 233 T HA -0.126 4.224 4.350 0.000 0.000 0.266 233 T C 1.797 176.500 174.700 0.005 0.000 1.037 233 T CA 1.379 63.482 62.100 0.005 0.000 1.146 233 T CB -0.728 68.143 68.868 0.006 0.000 0.865 233 T HN 0.566 nan 8.240 nan 0.000 0.435 234 G N 1.123 109.925 108.800 0.003 0.000 2.422 234 G HA2 -0.105 3.855 3.960 0.000 0.000 0.218 234 G HA3 -0.105 3.855 3.960 0.000 0.000 0.218 234 G C 1.526 176.427 174.900 0.002 0.000 1.146 234 G CA 0.364 45.465 45.100 0.002 0.000 0.769 234 G HN 0.420 nan 8.290 nan 0.000 0.547 235 L N -0.496 120.728 121.223 0.001 0.000 2.046 235 L HA -0.037 4.303 4.340 0.000 0.000 0.208 235 L C 2.697 179.569 176.870 0.003 0.000 1.077 235 L CA 0.554 55.394 54.840 0.001 0.000 0.747 235 L CB -0.335 41.724 42.059 -0.001 0.000 0.896 235 L HN 0.233 nan 8.230 nan 0.000 0.432 236 L N -0.467 120.759 121.223 0.005 0.000 2.056 236 L HA -0.203 4.137 4.340 0.000 0.000 0.207 236 L C 2.436 179.312 176.870 0.011 0.000 1.078 236 L CA 1.617 56.461 54.840 0.007 0.000 0.749 236 L CB -0.451 41.612 42.059 0.007 0.000 0.901 236 L HN 0.185 nan 8.230 nan 0.000 0.433 237 M N -0.868 118.739 119.600 0.012 0.000 2.149 237 M HA -0.254 4.226 4.480 0.000 0.000 0.261 237 M C 2.189 178.501 176.300 0.019 0.000 1.064 237 M CA 2.014 57.325 55.300 0.019 0.000 1.102 237 M CB -0.184 32.428 32.600 0.018 0.000 1.369 237 M HN 0.471 nan 8.290 nan 0.000 0.408 238 E N -0.612 119.596 120.200 0.012 0.000 2.072 238 E HA -0.164 4.186 4.350 0.000 0.000 0.191 238 E C 1.682 178.290 176.600 0.012 0.000 0.985 238 E CA 1.672 58.079 56.400 0.011 0.000 0.801 238 E CB 0.030 29.733 29.700 0.004 0.000 0.750 238 E HN 0.514 nan 8.360 nan 0.000 0.452 239 S N 0.695 116.400 115.700 0.009 0.000 2.399 239 S HA -0.109 4.361 4.470 0.000 0.000 0.231 239 S C 1.769 176.376 174.600 0.012 0.000 1.022 239 S CA 0.529 58.734 58.200 0.008 0.000 0.983 239 S CB -0.080 63.123 63.200 0.005 0.000 0.803 239 S HN 0.214 nan 8.310 nan 0.000 0.480 240 L N 0.793 122.026 121.223 0.017 0.000 2.044 240 L HA 0.114 4.454 4.340 0.000 0.000 0.205 240 L C 2.342 179.232 176.870 0.032 0.000 1.075 240 L CA 1.614 56.467 54.840 0.022 0.000 0.747 240 L CB -1.350 40.724 42.059 0.025 0.000 0.903 240 L HN 0.326 nan 8.230 nan 0.000 0.435 241 M N -0.241 119.386 119.600 0.044 0.000 2.108 241 M HA -0.142 4.338 4.480 0.000 0.000 0.261 241 M C 2.189 178.518 176.300 0.047 0.000 1.066 241 M CA 1.964 57.302 55.300 0.064 0.000 1.107 241 M CB -0.516 32.127 32.600 0.071 0.000 1.356 241 M HN 0.182 nan 8.290 nan 0.000 0.406 242 A N -1.845 120.992 122.820 0.029 0.000 1.898 242 A HA -0.149 4.171 4.320 0.000 0.000 0.216 242 A C 2.311 179.903 177.584 0.014 0.000 1.181 242 A CA 2.190 54.238 52.037 0.019 0.000 0.620 242 A CB -1.427 17.579 19.000 0.009 0.000 0.819 242 A HN 0.541 nan 8.150 nan 0.000 0.442 243 T N -0.988 113.573 114.554 0.012 0.000 2.821 243 T HA -0.085 4.265 4.350 0.000 0.000 0.267 243 T C 1.801 176.504 174.700 0.006 0.000 1.046 243 T CA 1.632 63.735 62.100 0.006 0.000 1.139 243 T CB -0.381 68.489 68.868 0.003 0.000 0.871 243 T HN 0.096 nan 8.240 nan 0.000 0.454 244 V N 1.826 121.747 119.914 0.011 0.000 2.261 244 V HA -0.118 4.002 4.120 0.000 0.000 0.246 244 V C 2.979 179.078 176.094 0.009 0.000 1.047 244 V CA 1.898 64.202 62.300 0.007 0.000 1.015 244 V CB -1.412 30.416 31.823 0.009 0.000 0.642 244 V HN 0.595 nan 8.190 nan 0.000 0.446 245 A N -0.362 122.472 122.820 0.024 0.000 1.869 245 A HA -0.368 3.952 4.320 0.000 0.000 0.218 245 A C 2.279 179.870 177.584 0.011 0.000 1.203 245 A CA 2.513 54.565 52.037 0.025 0.000 0.638 245 A CB -0.820 18.201 19.000 0.035 0.000 0.831 245 A HN 0.563 nan 8.150 nan 0.000 0.450 246 Q N 0.324 120.128 119.800 0.006 0.000 2.181 246 Q HA -0.166 4.174 4.340 0.000 0.000 0.205 246 Q C 2.037 178.034 176.000 -0.004 0.000 0.980 246 Q CA 2.292 58.093 55.803 -0.002 0.000 0.862 246 Q CB -0.283 28.452 28.738 -0.006 0.000 0.905 246 Q HN 0.743 nan 8.270 nan 0.000 0.429 247 S N -0.955 114.743 115.700 -0.003 0.000 2.548 247 S HA 0.012 4.482 4.470 0.000 0.000 0.215 247 S C 0.261 174.858 174.600 -0.006 0.000 0.976 247 S CA -0.012 58.184 58.200 -0.006 0.000 0.908 247 S CB 0.057 63.253 63.200 -0.007 0.000 0.781 247 S HN 0.311 nan 8.310 nan 0.000 0.519 248 D N 1.388 121.785 120.400 -0.004 0.000 2.399 248 D HA 0.112 4.752 4.640 0.000 0.000 0.241 248 D C 1.296 177.594 176.300 -0.003 0.000 1.133 248 D CA 0.032 54.028 54.000 -0.006 0.000 0.890 248 D CB 0.695 41.493 40.800 -0.004 0.000 1.201 248 D HN 0.170 nan 8.370 nan 0.000 0.432 249 Q N 0.879 120.677 119.800 -0.003 0.000 2.077 249 Q HA -0.223 4.117 4.340 0.000 0.000 0.206 249 Q C 1.450 177.453 176.000 0.005 0.000 0.989 249 Q CA 1.174 56.977 55.803 0.000 0.000 0.853 249 Q CB -0.027 28.710 28.738 -0.001 0.000 0.907 249 Q HN 0.543 nan 8.270 nan 0.000 0.418 250 E N 0.322 120.526 120.200 0.007 0.000 2.097 250 E HA -0.187 4.163 4.350 0.000 0.000 0.196 250 E C 1.739 178.349 176.600 0.016 0.000 1.000 250 E CA 1.449 57.857 56.400 0.013 0.000 0.804 250 E CB -0.238 29.470 29.700 0.014 0.000 0.740 250 E HN 0.381 nan 8.360 nan 0.000 0.454 251 A N 0.843 123.670 122.820 0.012 0.000 1.929 251 A HA -0.125 4.195 4.320 0.000 0.000 0.216 251 A C 1.943 179.531 177.584 0.007 0.000 1.176 251 A CA 1.265 53.308 52.037 0.011 0.000 0.628 251 A CB -0.207 18.796 19.000 0.006 0.000 0.816 251 A HN 0.043 nan 8.150 nan 0.000 0.444 252 K N -0.236 120.167 120.400 0.005 0.000 2.148 252 K HA -0.055 4.265 4.320 0.000 0.000 0.204 252 K C 1.888 178.497 176.600 0.014 0.000 1.050 252 K CA 1.668 57.957 56.287 0.004 0.000 0.942 252 K CB -1.070 31.431 32.500 0.002 0.000 0.724 252 K HN 0.453 nan 8.250 nan 0.000 0.446 253 T N 1.203 115.768 114.554 0.019 0.000 2.812 253 T HA -0.049 4.301 4.350 0.000 0.000 0.264 253 T C 2.075 176.800 174.700 0.042 0.000 1.042 253 T CA 1.047 63.163 62.100 0.026 0.000 1.140 253 T CB -0.033 68.849 68.868 0.023 0.000 0.870 253 T HN 0.187 nan 8.240 nan 0.000 0.445 254 R N 0.385 120.911 120.500 0.045 0.000 2.092 254 R HA 0.152 4.492 4.340 0.000 0.000 0.231 254 R C 2.379 178.732 176.300 0.089 0.000 1.119 254 R CA 0.831 56.974 56.100 0.071 0.000 0.970 254 R CB -0.378 29.960 30.300 0.063 0.000 0.864 254 R HN 0.365 nan 8.270 nan 0.000 0.440 255 I N 0.354 120.947 120.570 0.039 0.000 2.226 255 I HA -0.292 3.878 4.170 0.000 0.000 0.245 255 I C 2.058 178.193 176.117 0.030 0.000 1.100 255 I CA 1.338 62.637 61.300 -0.002 0.000 1.374 255 I CB 0.041 38.022 38.000 -0.031 0.000 1.057 255 I HN 0.179 nan 8.210 nan 0.000 0.413 256 R N 0.763 121.289 120.500 0.042 0.000 2.057 256 R HA -0.047 4.293 4.340 0.000 0.000 0.229 256 R C 2.292 178.643 176.300 0.084 0.000 1.136 256 R CA 1.404 57.533 56.100 0.048 0.000 0.952 256 R CB -0.889 29.430 30.300 0.032 0.000 0.848 256 R HN 0.435 nan 8.270 nan 0.000 0.430 257 A N 1.335 124.211 122.820 0.093 0.000 1.869 257 A HA -0.256 4.064 4.320 0.000 0.000 0.218 257 A C 2.057 179.739 177.584 0.163 0.000 1.203 257 A CA 1.749 53.849 52.037 0.105 0.000 0.638 257 A CB -1.003 18.047 19.000 0.083 0.000 0.831 257 A HN 0.324 nan 8.150 nan 0.000 0.450 258 F N 0.305 120.264 119.950 0.015 0.000 2.063 258 F HA -0.205 4.322 4.527 0.000 0.000 0.298 258 F C 2.107 177.901 175.800 -0.009 0.000 1.109 258 F CA 1.762 59.768 58.000 0.010 0.000 1.212 258 F CB -0.693 38.308 39.000 0.002 0.000 0.973 258 F HN 0.181 nan 8.300 nan 0.000 0.480 259 L N -0.281 121.124 121.223 0.303 0.000 2.131 259 L HA -0.246 4.094 4.340 0.000 0.000 0.210 259 L C 1.867 178.788 176.870 0.086 0.000 1.092 259 L CA 2.094 57.010 54.840 0.128 0.000 0.759 259 L CB -0.735 41.335 42.059 0.018 0.000 0.903 259 L HN 0.149 nan 8.230 nan 0.000 0.435 260 D N -2.165 118.299 120.400 0.106 0.000 2.178 260 D HA -0.094 4.546 4.640 0.000 0.000 0.202 260 D C 0.208 176.613 176.300 0.176 0.000 0.974 260 D CA 0.871 54.932 54.000 0.102 0.000 0.841 260 D CB 0.299 41.151 40.800 0.086 0.000 0.953 260 D HN 0.247 nan 8.370 nan 0.000 0.478 261 H N 0.000 119.109 119.070 0.064 0.000 2.539 261 H HA 0.000 4.556 4.556 0.000 0.000 0.296 261 H CA 0.000 56.066 56.048 0.030 0.000 1.023 261 H CB 0.000 29.775 29.762 0.022 0.000 1.292 261 H HN 0.000 nan 8.280 nan 0.000 0.496