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 2e3d_1_A DATA FIRST_RESID 5 DATA SEQUENCE NTKVKKAVIP VAGLGTRMLP ATKAIPKEML PLVDKPLIQY VVNECIAAGI DATA SEQUENCE TEIVLVTHSS KNSIENHFDT SFELEAMLEX XXXRQLLDEV QSICPPHVTI DATA SEQUENCE MQVRQGLAKG LGHAVLCAHP VVGDEPVAVI LPDVILDEYE SDLSQDNLAE DATA SEQUENCE MIRRFDETGH SQIMVEPVAD VTAYGVVDCK GVELAPGESV PMVGVVEKPK DATA SEQUENCE ADVAPSNLAI VGRYVLSADI WPLLAKTPPX XXXEIQLTDA IDMLIEKETV DATA SEQUENCE EAYHMKGKSH DCGNKLGYMQ AFVEYGIRHN TLGTEFKAWL EEEM 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 5 N HA 0.000 nan 4.740 nan 0.000 0.220 5 N C 0.000 175.532 175.510 0.036 0.000 1.280 5 N CA 0.000 53.066 53.050 0.026 0.000 0.885 5 N CB 0.000 38.503 38.487 0.026 0.000 1.341 6 T N -0.213 114.369 114.554 0.047 0.000 2.895 6 T HA 0.385 4.746 4.350 0.018 0.000 0.283 6 T C 0.852 175.601 174.700 0.081 0.000 1.014 6 T CA -0.180 61.964 62.100 0.072 0.000 1.037 6 T CB 0.812 69.729 68.868 0.081 0.000 1.006 6 T HN 0.386 nan 8.240 nan 0.000 0.468 7 K N 1.948 122.419 120.400 0.120 0.000 2.366 7 K HA 0.128 4.459 4.320 0.018 0.000 0.198 7 K C 0.312 176.973 176.600 0.102 0.000 1.044 7 K CA 0.374 56.733 56.287 0.120 0.000 0.973 7 K CB 0.246 32.848 32.500 0.169 0.000 0.767 7 K HN 0.408 nan 8.250 nan 0.000 0.475 8 V N 3.128 123.099 119.914 0.095 0.000 2.370 8 V HA 0.045 4.176 4.120 0.018 0.000 0.257 8 V C 0.694 176.804 176.094 0.026 0.000 1.064 8 V CA 0.306 62.622 62.300 0.027 0.000 0.975 8 V CB 0.566 32.372 31.823 -0.029 0.000 1.067 8 V HN 0.221 nan 8.190 nan 0.000 0.485 9 K N 2.898 123.314 120.400 0.026 0.000 2.399 9 K HA 0.304 4.635 4.320 0.018 0.000 0.196 9 K C 0.307 176.913 176.600 0.009 0.000 1.117 9 K CA -0.046 56.253 56.287 0.020 0.000 0.965 9 K CB 0.899 33.415 32.500 0.026 0.000 0.983 9 K HN 0.403 nan 8.250 nan 0.000 0.531 10 K N 1.370 121.779 120.400 0.015 0.000 2.207 10 K HA 0.538 4.869 4.320 0.018 0.000 0.255 10 K C -1.215 175.391 176.600 0.011 0.000 0.941 10 K CA -0.551 55.744 56.287 0.014 0.000 0.825 10 K CB 2.182 34.704 32.500 0.037 0.000 1.119 10 K HN 0.014 nan 8.250 nan 0.000 0.430 11 A N 2.350 125.170 122.820 -0.000 0.000 2.318 11 A HA 0.470 4.801 4.320 0.018 0.000 0.317 11 A C -0.702 176.887 177.584 0.009 0.000 1.159 11 A CA -0.692 51.345 52.037 -0.001 0.000 0.799 11 A CB 0.994 19.985 19.000 -0.016 0.000 1.194 11 A HN 0.424 nan 8.150 nan 0.000 0.479 12 V N 4.338 124.269 119.914 0.028 0.000 2.383 12 V HA 0.318 4.449 4.120 0.018 0.000 0.275 12 V C -0.187 175.924 176.094 0.027 0.000 1.036 12 V CA -0.039 62.283 62.300 0.037 0.000 0.889 12 V CB 0.893 32.757 31.823 0.069 0.000 0.985 12 V HN 0.701 nan 8.190 nan 0.000 0.459 13 I N 7.705 128.285 120.570 0.018 0.000 2.359 13 I HA 0.356 4.537 4.170 0.018 0.000 0.284 13 I C -2.509 173.625 176.117 0.028 0.000 1.018 13 I CA -2.028 59.286 61.300 0.023 0.000 1.173 13 I CB 2.114 40.119 38.000 0.009 0.000 1.326 13 I HN 0.380 nan 8.210 nan 0.000 0.462 14 P HA 0.094 nan 4.420 nan 0.000 0.287 14 P C 0.338 177.661 177.300 0.038 0.000 1.307 14 P CA -0.058 63.062 63.100 0.034 0.000 0.777 14 P CB 1.101 32.819 31.700 0.031 0.000 0.883 15 V N 0.088 120.027 119.914 0.041 0.000 3.070 15 V HA 0.535 4.666 4.120 0.018 0.000 0.355 15 V C 1.128 177.250 176.094 0.047 0.000 1.400 15 V CA 0.469 62.795 62.300 0.043 0.000 1.170 15 V CB 0.095 31.949 31.823 0.053 0.000 1.169 15 V HN 0.324 nan 8.190 nan 0.000 0.554 16 A N 0.830 123.677 122.820 0.044 0.000 1.997 16 A HA 0.611 4.942 4.320 0.018 0.000 0.212 16 A C 1.563 179.123 177.584 -0.040 0.000 1.178 16 A CA 0.856 52.925 52.037 0.054 0.000 0.698 16 A CB -0.512 18.546 19.000 0.096 0.000 0.842 16 A HN 0.983 nan 8.150 nan 0.000 0.458 17 G N -0.241 108.532 108.800 -0.044 0.000 2.544 17 G HA2 0.440 4.411 3.960 0.018 0.000 0.242 17 G HA3 0.440 4.411 3.960 0.018 0.000 0.242 17 G C -0.266 174.570 174.900 -0.107 0.000 1.247 17 G CA -0.450 44.596 45.100 -0.091 0.000 0.840 17 G HN 0.366 nan 8.290 nan 0.000 0.578 18 L N 1.329 122.471 121.223 -0.136 0.000 2.260 18 L HA 0.412 4.763 4.340 0.018 0.000 0.289 18 L C 1.165 177.999 176.870 -0.060 0.000 1.057 18 L CA -0.680 54.099 54.840 -0.102 0.000 0.811 18 L CB 1.428 43.413 42.059 -0.122 0.000 1.184 18 L HN 0.551 nan 8.230 nan 0.000 0.429 19 G N 1.020 109.793 108.800 -0.045 0.000 3.316 19 G HA2 0.120 4.090 3.960 0.018 0.000 0.255 19 G HA3 0.120 4.090 3.960 0.018 0.000 0.255 19 G C 1.251 176.131 174.900 -0.033 0.000 0.880 19 G CA 0.180 45.258 45.100 -0.037 0.000 1.956 19 G HN 0.829 nan 8.290 nan 0.000 0.634 20 T N -0.504 114.033 114.554 -0.028 0.000 2.755 20 T HA -0.314 4.047 4.350 0.018 0.000 0.266 20 T C 2.172 176.863 174.700 -0.016 0.000 1.041 20 T CA 1.142 63.229 62.100 -0.021 0.000 1.147 20 T CB -0.221 68.635 68.868 -0.019 0.000 0.847 20 T HN 0.474 nan 8.240 nan 0.000 0.478 21 R N 0.494 120.985 120.500 -0.015 0.000 2.189 21 R HA 0.140 4.491 4.340 0.018 0.000 0.223 21 R C 1.914 178.209 176.300 -0.008 0.000 1.092 21 R CA 1.192 57.288 56.100 -0.007 0.000 0.989 21 R CB -0.238 30.061 30.300 -0.002 0.000 0.876 21 R HN 0.488 nan 8.270 nan 0.000 0.457 22 M N 0.705 120.291 119.600 -0.024 0.000 2.404 22 M HA 0.186 4.677 4.480 0.018 0.000 0.271 22 M C 0.054 176.336 176.300 -0.030 0.000 1.128 22 M CA 0.027 55.306 55.300 -0.035 0.000 0.982 22 M CB 0.221 32.770 32.600 -0.086 0.000 1.445 22 M HN 0.007 nan 8.290 nan 0.000 0.495 23 L N 2.903 124.114 121.223 -0.020 0.000 2.482 23 L HA 0.043 4.394 4.340 0.018 0.000 0.273 23 L C -0.856 176.010 176.870 -0.007 0.000 1.228 23 L CA -0.801 54.030 54.840 -0.015 0.000 0.827 23 L CB 0.029 42.081 42.059 -0.011 0.000 1.099 23 L HN 0.021 nan 8.230 nan 0.000 0.494 24 P HA 0.056 nan 4.420 nan 0.000 0.255 24 P C 0.840 178.133 177.300 -0.011 0.000 1.248 24 P CA 0.286 63.381 63.100 -0.007 0.000 0.807 24 P CB 0.420 32.118 31.700 -0.003 0.000 1.150 25 A N 1.142 123.952 122.820 -0.016 0.000 1.978 25 A HA -0.143 4.188 4.320 0.018 0.000 0.220 25 A C 1.981 179.546 177.584 -0.031 0.000 1.170 25 A CA 2.313 54.337 52.037 -0.023 0.000 0.636 25 A CB -1.667 17.312 19.000 -0.034 0.000 0.810 25 A HN 0.367 nan 8.150 nan 0.000 0.448 26 T N -2.971 111.561 114.554 -0.037 0.000 3.188 26 T HA 0.189 4.550 4.350 0.018 0.000 0.250 26 T C 1.357 176.046 174.700 -0.019 0.000 1.077 26 T CA 0.588 62.666 62.100 -0.037 0.000 0.967 26 T CB 0.141 68.980 68.868 -0.049 0.000 1.006 26 T HN 0.494 nan 8.240 nan 0.000 0.552 27 K N 1.465 121.858 120.400 -0.012 0.000 2.147 27 K HA 0.041 4.372 4.320 0.018 0.000 0.205 27 K C 1.628 178.231 176.600 0.005 0.000 1.049 27 K CA 1.328 57.613 56.287 -0.003 0.000 0.936 27 K CB -0.183 32.317 32.500 -0.001 0.000 0.722 27 K HN 0.471 nan 8.250 nan 0.000 0.446 28 A N 0.402 123.224 122.820 0.004 0.000 2.671 28 A HA 0.262 4.593 4.320 0.018 0.000 0.265 28 A C 0.181 177.771 177.584 0.011 0.000 1.148 28 A CA -0.611 51.433 52.037 0.012 0.000 0.977 28 A CB 0.250 19.257 19.000 0.011 0.000 1.242 28 A HN 0.304 nan 8.150 nan 0.000 0.591 29 I N -3.195 117.376 120.570 0.002 0.000 2.785 29 I HA 0.722 4.903 4.170 0.018 0.000 0.302 29 I C -3.258 172.855 176.117 -0.006 0.000 1.069 29 I CA -2.900 58.400 61.300 -0.001 0.000 1.045 29 I CB 2.020 40.014 38.000 -0.010 0.000 1.236 29 I HN -0.235 nan 8.210 nan 0.000 0.429 30 P HA 0.200 nan 4.420 nan 0.000 0.274 30 P C -0.131 177.150 177.300 -0.031 0.000 1.231 30 P CA -0.577 62.523 63.100 0.001 0.000 0.790 30 P CB 0.738 32.450 31.700 0.019 0.000 0.951 31 K N 1.268 121.645 120.400 -0.040 0.000 2.152 31 K HA -0.189 4.142 4.320 0.018 0.000 0.206 31 K C 0.748 177.303 176.600 -0.073 0.000 1.048 31 K CA 1.658 57.900 56.287 -0.075 0.000 0.933 31 K CB -0.435 32.023 32.500 -0.070 0.000 0.721 31 K HN 0.234 nan 8.250 nan 0.000 0.447 32 E N 0.360 120.542 120.200 -0.030 0.000 2.478 32 E HA -0.001 4.360 4.350 0.018 0.000 0.198 32 E C 1.193 177.777 176.600 -0.027 0.000 1.046 32 E CA 0.657 57.052 56.400 -0.009 0.000 0.870 32 E CB 0.018 29.739 29.700 0.035 0.000 0.818 32 E HN 0.312 nan 8.360 nan 0.000 0.527 33 M N -0.007 119.562 119.600 -0.052 0.000 2.383 33 M HA 0.200 4.691 4.480 0.018 0.000 0.247 33 M C -0.034 176.221 176.300 -0.076 0.000 1.117 33 M CA -0.025 55.224 55.300 -0.085 0.000 0.995 33 M CB -0.269 32.289 32.600 -0.071 0.000 1.480 33 M HN 0.034 nan 8.290 nan 0.000 0.485 34 L N 3.265 124.434 121.223 -0.090 0.000 2.426 34 L HA 0.171 4.522 4.340 0.018 0.000 0.271 34 L C -1.853 175.036 176.870 0.032 0.000 1.169 34 L CA -1.300 53.486 54.840 -0.089 0.000 0.836 34 L CB 0.101 41.955 42.059 -0.342 0.000 1.112 34 L HN -0.035 nan 8.230 nan 0.000 0.465 35 P HA 0.176 nan 4.420 nan 0.000 0.288 35 P C -1.047 176.434 177.300 0.302 0.000 1.267 35 P CA -0.581 62.637 63.100 0.198 0.000 0.815 35 P CB 1.921 33.736 31.700 0.191 0.000 0.989 36 L N 5.788 127.056 121.223 0.075 0.000 2.335 36 L HA 0.191 4.542 4.340 0.018 0.000 0.268 36 L C 0.751 177.411 176.870 -0.351 0.000 1.037 36 L CA 0.215 54.926 54.840 -0.215 0.000 0.895 36 L CB -0.303 41.408 42.059 -0.579 0.000 1.266 36 L HN 0.393 nan 8.230 nan 0.000 0.439 37 V N 1.069 120.468 119.914 -0.858 0.000 0.675 37 V HA -0.380 3.751 4.120 0.018 0.000 0.092 37 V C 0.702 176.660 176.094 -0.226 0.000 1.018 37 V CA 1.495 63.344 62.300 -0.752 0.000 3.148 37 V CB -1.257 30.295 31.823 -0.451 0.000 0.322 37 V HN 0.796 nan 8.190 nan 0.000 0.292 38 D N 0.814 121.177 120.400 -0.062 0.000 2.535 38 D HA 0.352 5.003 4.640 0.018 0.000 0.229 38 D C -0.032 176.287 176.300 0.033 0.000 1.238 38 D CA -0.018 53.985 54.000 0.006 0.000 0.824 38 D CB 0.401 41.224 40.800 0.038 0.000 1.045 38 D HN 0.746 nan 8.370 nan 0.000 0.500 39 K N 1.178 121.613 120.400 0.059 0.000 2.464 39 K HA 0.437 4.768 4.320 0.018 0.000 0.253 39 K C -2.889 173.770 176.600 0.097 0.000 0.933 39 K CA -1.957 54.355 56.287 0.043 0.000 0.801 39 K CB 3.035 35.481 32.500 -0.090 0.000 1.271 39 K HN -0.127 nan 8.250 nan 0.000 0.430 40 P HA 0.049 nan 4.420 nan 0.000 0.272 40 P C 0.659 178.037 177.300 0.130 0.000 1.223 40 P CA -0.194 62.880 63.100 -0.044 0.000 0.784 40 P CB 0.716 32.236 31.700 -0.300 0.000 0.923 41 L N 2.026 123.310 121.223 0.100 0.000 2.051 41 L HA -0.223 4.128 4.340 0.018 0.000 0.214 41 L C 2.435 179.429 176.870 0.207 0.000 1.076 41 L CA 1.419 56.334 54.840 0.125 0.000 0.758 41 L CB -0.891 41.183 42.059 0.025 0.000 0.890 41 L HN 0.338 nan 8.230 nan 0.000 0.433 42 I N -0.117 120.540 120.570 0.144 0.000 2.657 42 I HA -0.294 3.887 4.170 0.018 0.000 0.261 42 I C 2.496 178.820 176.117 0.344 0.000 1.212 42 I CA 1.366 62.795 61.300 0.215 0.000 1.453 42 I CB -0.326 37.814 38.000 0.234 0.000 1.092 42 I HN 0.309 nan 8.210 nan 0.000 0.452 43 Q N -1.053 118.909 119.800 0.271 0.000 2.137 43 Q HA -0.206 4.145 4.340 0.018 0.000 0.198 43 Q C 2.069 178.134 176.000 0.108 0.000 0.960 43 Q CA 1.459 57.407 55.803 0.243 0.000 0.847 43 Q CB -0.205 28.550 28.738 0.029 0.000 0.915 43 Q HN 0.584 nan 8.270 nan 0.000 0.448 44 Y N -0.604 119.736 120.300 0.066 0.000 2.145 44 Y HA -0.230 4.331 4.550 0.018 0.000 0.286 44 Y C 2.297 178.226 175.900 0.049 0.000 1.145 44 Y CA 1.280 59.397 58.100 0.028 0.000 1.148 44 Y CB -0.242 38.200 38.460 -0.030 0.000 0.981 44 Y HN -0.034 nan 8.280 nan 0.000 0.507 45 V N -1.204 118.852 119.914 0.236 0.000 2.407 45 V HA -0.247 3.884 4.120 0.018 0.000 0.248 45 V C 2.142 178.286 176.094 0.083 0.000 1.055 45 V CA 1.485 63.868 62.300 0.140 0.000 1.049 45 V CB -0.722 31.172 31.823 0.118 0.000 0.662 45 V HN 0.238 nan 8.190 nan 0.000 0.455 46 V N 0.353 120.320 119.914 0.089 0.000 2.379 46 V HA -0.176 3.955 4.120 0.018 0.000 0.245 46 V C 2.322 178.428 176.094 0.020 0.000 1.044 46 V CA 1.844 64.145 62.300 0.002 0.000 1.036 46 V CB -0.716 31.061 31.823 -0.076 0.000 0.664 46 V HN 0.546 nan 8.190 nan 0.000 0.453 47 N N 0.138 118.873 118.700 0.059 0.000 2.223 47 N HA -0.194 4.557 4.740 0.018 0.000 0.185 47 N C 1.882 177.408 175.510 0.027 0.000 1.016 47 N CA 1.515 54.582 53.050 0.030 0.000 0.863 47 N CB -0.223 38.265 38.487 0.002 0.000 0.983 47 N HN 0.694 nan 8.380 nan 0.000 0.429 48 E N 0.042 120.270 120.200 0.047 0.000 2.152 48 E HA -0.093 4.268 4.350 0.018 0.000 0.192 48 E C 1.504 178.117 176.600 0.021 0.000 0.983 48 E CA 0.725 57.151 56.400 0.044 0.000 0.818 48 E CB -0.014 29.729 29.700 0.070 0.000 0.758 48 E HN 0.251 nan 8.360 nan 0.000 0.467 49 C N 0.478 119.784 119.300 0.009 0.000 2.457 49 C HA 0.008 4.479 4.460 0.018 0.000 0.278 49 C C 2.573 177.555 174.990 -0.014 0.000 1.309 49 C CA 0.230 59.243 59.018 -0.010 0.000 1.735 49 C CB -0.780 26.942 27.740 -0.029 0.000 1.992 49 C HN 0.491 nan 8.230 nan 0.000 0.493 50 I N 1.482 122.042 120.570 -0.017 0.000 2.179 50 I HA -0.197 3.984 4.170 0.018 0.000 0.242 50 I C 2.784 178.910 176.117 0.015 0.000 1.088 50 I CA 1.633 62.925 61.300 -0.013 0.000 1.357 50 I CB -0.638 37.349 38.000 -0.022 0.000 1.051 50 I HN 0.253 nan 8.210 nan 0.000 0.409 51 A N 0.764 123.594 122.820 0.017 0.000 1.978 51 A HA -0.142 4.189 4.320 0.018 0.000 0.220 51 A C 2.291 179.885 177.584 0.018 0.000 1.170 51 A CA 1.818 53.867 52.037 0.021 0.000 0.636 51 A CB -0.676 18.335 19.000 0.018 0.000 0.810 51 A HN 0.456 nan 8.150 nan 0.000 0.448 52 A N -1.993 120.833 122.820 0.010 0.000 2.259 52 A HA 0.424 4.755 4.320 0.018 0.000 0.208 52 A C 1.740 179.329 177.584 0.009 0.000 1.201 52 A CA 1.128 53.167 52.037 0.003 0.000 0.824 52 A CB -0.969 18.026 19.000 -0.010 0.000 0.838 52 A HN 1.859 nan 8.150 nan 0.000 0.485 53 G N -0.944 107.867 108.800 0.019 0.000 2.194 53 G HA2 -0.215 3.756 3.960 0.018 0.000 0.236 53 G HA3 -0.215 3.756 3.960 0.018 0.000 0.236 53 G C 0.211 175.123 174.900 0.019 0.000 0.987 53 G CA 0.096 45.213 45.100 0.027 0.000 0.635 53 G HN 0.437 nan 8.290 nan 0.000 0.520 54 I N 2.071 122.642 120.570 0.001 0.000 2.588 54 I HA 0.352 4.533 4.170 0.018 0.000 0.283 54 I C 1.682 177.779 176.117 -0.033 0.000 1.119 54 I CA 1.273 62.565 61.300 -0.013 0.000 1.419 54 I CB 1.274 39.260 38.000 -0.023 0.000 1.394 54 I HN 0.292 nan 8.210 nan 0.000 0.562 55 T N 0.733 115.266 114.554 -0.035 0.000 3.170 55 T HA 0.337 4.698 4.350 0.018 0.000 0.288 55 T C 0.076 174.730 174.700 -0.076 0.000 0.992 55 T CA -0.431 61.625 62.100 -0.075 0.000 0.909 55 T CB -0.088 68.766 68.868 -0.025 0.000 1.133 55 T HN 0.574 nan 8.240 nan 0.000 0.530 56 E N 0.907 121.072 120.200 -0.058 0.000 2.265 56 E HA 0.595 4.956 4.350 0.018 0.000 0.262 56 E C -1.574 174.991 176.600 -0.058 0.000 0.889 56 E CA -0.610 55.757 56.400 -0.055 0.000 0.789 56 E CB 2.224 31.906 29.700 -0.030 0.000 1.221 56 E HN 0.280 nan 8.360 nan 0.000 0.414 57 I N 2.547 123.068 120.570 -0.082 0.000 2.433 57 I HA 0.288 4.469 4.170 0.018 0.000 0.292 57 I C -0.889 175.186 176.117 -0.069 0.000 1.001 57 I CA -0.898 60.351 61.300 -0.085 0.000 1.119 57 I CB 1.968 39.877 38.000 -0.152 0.000 1.289 57 I HN 0.248 nan 8.210 nan 0.000 0.438 58 V N 7.211 127.102 119.914 -0.039 0.000 2.378 58 V HA 0.420 4.551 4.120 0.018 0.000 0.288 58 V C -0.078 176.006 176.094 -0.016 0.000 1.016 58 V CA -0.645 61.640 62.300 -0.024 0.000 0.840 58 V CB 1.413 33.236 31.823 0.000 0.000 0.994 58 V HN 0.446 nan 8.190 nan 0.000 0.431 59 L N 5.045 126.257 121.223 -0.018 0.000 2.312 59 L HA 0.558 4.909 4.340 0.018 0.000 0.281 59 L C -0.381 176.496 176.870 0.013 0.000 1.070 59 L CA -0.621 54.218 54.840 -0.001 0.000 0.805 59 L CB 1.794 43.856 42.059 0.005 0.000 1.174 59 L HN 0.349 nan 8.230 nan 0.000 0.434 60 V N 2.931 122.859 119.914 0.023 0.000 2.334 60 V HA 0.375 4.506 4.120 0.018 0.000 0.281 60 V C 0.235 176.356 176.094 0.045 0.000 1.016 60 V CA -0.083 62.233 62.300 0.026 0.000 0.832 60 V CB 1.558 33.392 31.823 0.018 0.000 0.999 60 V HN 0.873 nan 8.190 nan 0.000 0.439 61 T N 3.296 117.884 114.554 0.057 0.000 2.718 61 T HA 0.538 4.899 4.350 0.018 0.000 0.267 61 T C -1.275 173.515 174.700 0.150 0.000 0.957 61 T CA -0.369 61.787 62.100 0.093 0.000 1.025 61 T CB 1.497 70.411 68.868 0.076 0.000 1.355 61 T HN 0.765 nan 8.240 nan 0.000 0.572 62 H N -0.239 118.846 119.070 0.025 0.000 2.961 62 H HA 0.336 4.903 4.556 0.018 0.000 0.371 62 H C 1.230 176.571 175.328 0.022 0.000 1.190 62 H CA 0.125 56.188 56.048 0.024 0.000 1.138 62 H CB 2.185 31.962 29.762 0.025 0.000 1.816 62 H HN 0.687 nan 8.280 nan 0.000 0.551 63 S N 1.917 117.335 115.700 -0.470 0.000 2.374 63 S HA -0.222 4.259 4.470 0.018 0.000 0.227 63 S C 1.716 176.201 174.600 -0.191 0.000 1.037 63 S CA 1.664 59.682 58.200 -0.303 0.000 1.024 63 S CB -0.589 62.426 63.200 -0.309 0.000 0.861 63 S HN 0.572 nan 8.310 nan 0.000 0.456 64 S N 1.073 116.645 115.700 -0.214 0.000 2.720 64 S HA 0.205 4.686 4.470 0.018 0.000 0.222 64 S C 0.732 175.369 174.600 0.061 0.000 0.958 64 S CA -0.398 57.798 58.200 -0.006 0.000 0.943 64 S CB -0.299 62.962 63.200 0.102 0.000 0.779 64 S HN 0.553 nan 8.310 nan 0.000 0.526 65 K N 0.777 121.212 120.400 0.059 0.000 2.618 65 K HA 0.283 4.614 4.320 0.018 0.000 0.207 65 K C 0.133 176.770 176.600 0.062 0.000 1.058 65 K CA -0.298 56.034 56.287 0.074 0.000 1.086 65 K CB -0.114 32.448 32.500 0.103 0.000 0.827 65 K HN 0.138 nan 8.250 nan 0.000 0.481 66 N N 1.996 120.722 118.700 0.044 0.000 2.289 66 N HA -0.154 4.597 4.740 0.018 0.000 0.184 66 N C 1.638 177.188 175.510 0.067 0.000 1.016 66 N CA 1.548 54.627 53.050 0.049 0.000 0.872 66 N CB 0.015 38.520 38.487 0.031 0.000 0.973 66 N HN 0.302 nan 8.380 nan 0.000 0.433 67 S N -0.288 115.447 115.700 0.058 0.000 2.420 67 S HA -0.138 4.343 4.470 0.018 0.000 0.237 67 S C 2.000 176.654 174.600 0.091 0.000 1.023 67 S CA 0.813 59.050 58.200 0.061 0.000 0.991 67 S CB -0.584 62.639 63.200 0.038 0.000 0.792 67 S HN 0.354 nan 8.310 nan 0.000 0.488 68 I N 1.448 122.084 120.570 0.110 0.000 2.252 68 I HA -0.118 4.063 4.170 0.018 0.000 0.245 68 I C 2.839 179.133 176.117 0.295 0.000 1.102 68 I CA 1.562 62.972 61.300 0.183 0.000 1.385 68 I CB -0.311 37.793 38.000 0.172 0.000 1.064 68 I HN 0.292 nan 8.210 nan 0.000 0.414 69 E N 0.687 121.013 120.200 0.210 0.000 2.106 69 E HA -0.165 4.196 4.350 0.018 0.000 0.192 69 E C 1.847 178.565 176.600 0.197 0.000 0.984 69 E CA 0.842 57.376 56.400 0.224 0.000 0.806 69 E CB -0.008 29.765 29.700 0.122 0.000 0.750 69 E HN 0.359 nan 8.360 nan 0.000 0.458 70 N N -0.118 118.661 118.700 0.131 0.000 2.309 70 N HA -0.167 4.584 4.740 0.018 0.000 0.182 70 N C 1.525 177.064 175.510 0.048 0.000 1.018 70 N CA 0.921 54.021 53.050 0.083 0.000 0.876 70 N CB -0.302 38.223 38.487 0.064 0.000 0.972 70 N HN 0.272 nan 8.380 nan 0.000 0.434 71 H N -0.342 118.685 119.070 -0.071 0.000 2.352 71 H HA -0.046 4.521 4.556 0.018 0.000 0.299 71 H C 1.192 176.282 175.328 -0.397 0.000 1.097 71 H CA 1.710 57.587 56.048 -0.285 0.000 1.311 71 H CB -0.215 29.269 29.762 -0.463 0.000 1.377 71 H HN 0.174 nan 8.280 nan 0.000 0.504 72 F N -0.568 119.380 119.950 -0.004 0.000 2.664 72 F HA 0.107 4.645 4.527 0.019 0.000 0.296 72 F C 1.359 177.126 175.800 -0.055 0.000 1.125 72 F CA 0.190 58.156 58.000 -0.057 0.000 1.444 72 F CB 0.069 39.073 39.000 0.005 0.000 1.114 72 F HN 0.139 nan 8.300 nan 0.000 0.576 73 D N -0.360 120.099 120.400 0.099 0.000 2.447 73 D HA 0.086 4.737 4.640 0.018 0.000 0.265 73 D C -0.085 176.225 176.300 0.017 0.000 1.250 73 D CA 0.066 54.104 54.000 0.064 0.000 1.046 73 D CB 0.834 41.673 40.800 0.065 0.000 1.095 73 D HN -0.235 nan 8.370 nan 0.000 0.555 74 T N 0.561 115.134 114.554 0.033 0.000 2.794 74 T HA 0.221 4.582 4.350 0.018 0.000 0.296 74 T C -0.049 174.684 174.700 0.054 0.000 0.949 74 T CA -0.114 62.007 62.100 0.036 0.000 1.101 74 T CB 0.480 69.385 68.868 0.063 0.000 0.905 74 T HN 0.152 nan 8.240 nan 0.000 0.516 75 S N 4.398 120.112 115.700 0.024 0.000 3.548 75 S HA 0.150 4.631 4.470 0.018 0.000 0.195 75 S C 1.150 175.775 174.600 0.043 0.000 1.432 75 S CA -0.683 57.537 58.200 0.032 0.000 1.087 75 S CB -0.721 62.468 63.200 -0.018 0.000 1.337 75 S HN 0.736 nan 8.310 nan 0.000 0.505 76 F N 3.115 123.055 119.950 -0.017 0.000 2.060 76 F HA -0.371 4.167 4.527 0.019 0.000 0.293 76 F C 2.208 178.000 175.800 -0.012 0.000 1.096 76 F CA 2.583 60.575 58.000 -0.013 0.000 1.241 76 F CB -0.237 38.757 39.000 -0.009 0.000 0.959 76 F HN 0.526 nan 8.300 nan 0.000 0.499 77 E N -0.299 119.793 120.200 -0.180 0.000 2.204 77 E HA -0.230 4.131 4.350 0.018 0.000 0.195 77 E C 2.102 178.547 176.600 -0.259 0.000 0.990 77 E CA 1.170 57.389 56.400 -0.302 0.000 0.821 77 E CB -0.293 29.409 29.700 0.003 0.000 0.750 77 E HN 0.537 nan 8.360 nan 0.000 0.477 78 L N 1.062 122.186 121.223 -0.165 0.000 2.068 78 L HA -0.042 4.309 4.340 0.018 0.000 0.204 78 L C 2.050 178.829 176.870 -0.152 0.000 1.076 78 L CA 1.664 56.429 54.840 -0.124 0.000 0.753 78 L CB -0.285 41.728 42.059 -0.077 0.000 0.910 78 L HN 0.068 nan 8.230 nan 0.000 0.439 79 E N -0.291 119.805 120.200 -0.173 0.000 2.023 79 E HA -0.292 4.069 4.350 0.018 0.000 0.196 79 E C 2.154 178.637 176.600 -0.194 0.000 1.003 79 E CA 1.392 57.700 56.400 -0.154 0.000 0.809 79 E CB -0.331 29.286 29.700 -0.138 0.000 0.755 79 E HN 0.640 nan 8.360 nan 0.000 0.449 80 A N 1.742 124.359 122.820 -0.339 0.000 1.884 80 A HA -0.275 4.056 4.320 0.018 0.000 0.219 80 A C 2.164 179.631 177.584 -0.194 0.000 1.197 80 A CA 2.043 53.886 52.037 -0.324 0.000 0.637 80 A CB -0.742 17.928 19.000 -0.550 0.000 0.827 80 A HN 0.357 nan 8.150 nan 0.000 0.450 81 M N -0.824 118.663 119.600 -0.187 0.000 2.337 81 M HA -0.122 4.369 4.480 0.018 0.000 0.261 81 M C 1.367 177.616 176.300 -0.085 0.000 1.067 81 M CA 1.722 56.953 55.300 -0.116 0.000 1.074 81 M CB -0.596 31.942 32.600 -0.103 0.000 1.395 81 M HN 0.428 nan 8.290 nan 0.000 0.431 82 L N -0.965 120.205 121.223 -0.089 0.000 2.515 82 L HA 0.150 4.501 4.340 0.018 0.000 0.223 82 L C 1.165 178.001 176.870 -0.056 0.000 1.079 82 L CA -0.196 54.605 54.840 -0.064 0.000 0.857 82 L CB -0.064 41.957 42.059 -0.062 0.000 1.050 82 L HN 0.135 nan 8.230 nan 0.000 0.476 89 Q N 0.850 120.641 119.800 -0.015 0.000 2.083 89 Q HA -0.024 4.327 4.340 0.018 0.000 0.198 89 Q C 1.937 177.926 176.000 -0.018 0.000 0.969 89 Q CA 1.278 57.073 55.803 -0.013 0.000 0.838 89 Q CB 0.204 28.937 28.738 -0.009 0.000 0.900 89 Q HN 0.353 nan 8.270 nan 0.000 0.436 90 L N 0.699 121.910 121.223 -0.019 0.000 2.083 90 L HA -0.203 4.148 4.340 0.018 0.000 0.209 90 L C 2.334 179.184 176.870 -0.033 0.000 1.083 90 L CA 0.601 55.426 54.840 -0.025 0.000 0.752 90 L CB -0.216 41.828 42.059 -0.024 0.000 0.899 90 L HN 0.267 nan 8.230 nan 0.000 0.433 91 L N -0.122 121.082 121.223 -0.033 0.000 2.093 91 L HA -0.231 4.120 4.340 0.018 0.000 0.208 91 L C 1.866 178.715 176.870 -0.035 0.000 1.085 91 L CA 1.868 56.685 54.840 -0.038 0.000 0.755 91 L CB -0.655 41.381 42.059 -0.037 0.000 0.904 91 L HN 0.194 nan 8.230 nan 0.000 0.435 92 D N -0.644 119.740 120.400 -0.027 0.000 2.084 92 D HA -0.208 4.443 4.640 0.018 0.000 0.196 92 D C 2.119 178.402 176.300 -0.028 0.000 0.985 92 D CA 1.323 55.310 54.000 -0.023 0.000 0.826 92 D CB 0.051 40.841 40.800 -0.017 0.000 0.978 92 D HN 0.444 nan 8.370 nan 0.000 0.456 93 E N -0.355 119.827 120.200 -0.031 0.000 2.065 93 E HA -0.224 4.137 4.350 0.018 0.000 0.201 93 E C 2.150 178.716 176.600 -0.056 0.000 1.016 93 E CA 1.346 57.723 56.400 -0.038 0.000 0.818 93 E CB -0.087 29.592 29.700 -0.035 0.000 0.749 93 E HN 0.073 nan 8.360 nan 0.000 0.453 94 V N 0.765 120.642 119.914 -0.062 0.000 2.324 94 V HA -0.333 3.798 4.120 0.018 0.000 0.250 94 V C 2.288 178.328 176.094 -0.091 0.000 1.060 94 V CA 2.327 64.574 62.300 -0.088 0.000 1.042 94 V CB -0.476 31.300 31.823 -0.079 0.000 0.650 94 V HN 0.370 nan 8.190 nan 0.000 0.450 95 Q N -0.730 119.035 119.800 -0.057 0.000 2.049 95 Q HA -0.118 4.233 4.340 0.018 0.000 0.198 95 Q C 2.379 178.361 176.000 -0.030 0.000 0.971 95 Q CA 1.607 57.387 55.803 -0.039 0.000 0.833 95 Q CB -0.346 28.381 28.738 -0.019 0.000 0.896 95 Q HN 0.525 nan 8.270 nan 0.000 0.434 96 S N 1.233 116.918 115.700 -0.024 0.000 2.461 96 S HA -0.188 4.293 4.470 0.018 0.000 0.246 96 S C 1.843 176.436 174.600 -0.011 0.000 1.007 96 S CA 0.881 59.076 58.200 -0.009 0.000 0.976 96 S CB -0.482 62.711 63.200 -0.011 0.000 0.763 96 S HN 0.275 nan 8.310 nan 0.000 0.508 97 I N 0.246 120.785 120.570 -0.051 0.000 2.130 97 I HA -0.280 3.901 4.170 0.018 0.000 0.241 97 I C 1.515 177.667 176.117 0.058 0.000 1.023 97 I CA 0.897 62.158 61.300 -0.064 0.000 1.293 97 I CB -0.363 37.486 38.000 -0.253 0.000 1.001 97 I HN 0.380 nan 8.210 nan 0.000 0.407 98 C N 1.980 121.334 119.300 0.090 0.000 2.303 98 C HA 0.458 4.929 4.460 0.018 0.000 0.326 98 C C -2.319 172.695 174.990 0.040 0.000 1.285 98 C CA -1.902 57.189 59.018 0.121 0.000 1.675 98 C CB 0.450 28.289 27.740 0.164 0.000 2.289 98 C HN 0.048 nan 8.230 nan 0.000 0.512 99 P HA 0.253 nan 4.420 nan 0.000 0.276 99 P C -1.836 175.467 177.300 0.004 0.000 1.235 99 P CA -1.185 61.936 63.100 0.036 0.000 0.772 99 P CB 0.593 32.329 31.700 0.060 0.000 0.871 100 P HA -0.237 nan 4.420 nan 0.000 0.218 100 P C 1.034 178.397 177.300 0.105 0.000 1.147 100 P CA 1.826 64.987 63.100 0.102 0.000 0.827 100 P CB -0.500 31.264 31.700 0.106 0.000 0.778 101 H N -2.033 117.038 119.070 0.002 0.000 2.539 101 H HA 0.254 4.821 4.556 0.018 0.000 0.267 101 H C 0.012 175.337 175.328 -0.005 0.000 0.982 101 H CA -0.145 55.903 56.048 -0.001 0.000 1.146 101 H CB -0.668 29.093 29.762 -0.001 0.000 1.382 101 H HN -0.047 nan 8.280 nan 0.000 0.577 102 V N 2.062 121.761 119.914 -0.359 0.000 2.459 102 V HA 0.289 4.420 4.120 0.018 0.000 0.295 102 V C -0.068 175.937 176.094 -0.148 0.000 1.029 102 V CA -0.508 61.617 62.300 -0.292 0.000 0.874 102 V CB 1.945 33.561 31.823 -0.344 0.000 0.985 102 V HN 0.346 nan 8.190 nan 0.000 0.438 103 T N 5.951 120.438 114.554 -0.111 0.000 2.829 103 T HA 0.592 4.953 4.350 0.018 0.000 0.280 103 T C -0.570 174.071 174.700 -0.098 0.000 0.999 103 T CA -0.380 61.672 62.100 -0.080 0.000 0.983 103 T CB 1.277 70.115 68.868 -0.050 0.000 0.968 103 T HN 0.270 nan 8.240 nan 0.000 0.446 104 I N 3.778 124.291 120.570 -0.095 0.000 2.321 104 I HA 0.453 4.634 4.170 0.018 0.000 0.291 104 I C -0.021 176.061 176.117 -0.059 0.000 0.998 104 I CA -0.652 60.581 61.300 -0.112 0.000 1.227 104 I CB 0.850 38.767 38.000 -0.138 0.000 1.368 104 I HN 0.587 nan 8.210 nan 0.000 0.466 105 M N 5.208 124.776 119.600 -0.054 0.000 2.664 105 M HA 0.490 4.981 4.480 0.018 0.000 0.314 105 M C -0.316 175.969 176.300 -0.026 0.000 1.200 105 M CA -0.522 54.757 55.300 -0.034 0.000 0.916 105 M CB 2.583 35.162 32.600 -0.035 0.000 1.717 105 M HN 0.477 nan 8.290 nan 0.000 0.470 106 Q N 1.354 121.145 119.800 -0.016 0.000 2.397 106 Q HA 0.780 5.131 4.340 0.018 0.000 0.275 106 Q C -2.228 173.766 176.000 -0.009 0.000 1.090 106 Q CA -0.673 55.126 55.803 -0.006 0.000 0.809 106 Q CB 2.854 31.597 28.738 0.007 0.000 1.362 106 Q HN 0.665 nan 8.270 nan 0.000 0.431 107 V N 2.887 122.799 119.914 -0.004 0.000 2.841 107 V HA 0.557 4.687 4.120 0.018 0.000 0.310 107 V C -0.679 175.420 176.094 0.008 0.000 1.090 107 V CA -0.924 61.371 62.300 -0.008 0.000 0.930 107 V CB 2.189 33.999 31.823 -0.022 0.000 1.014 107 V HN 0.732 nan 8.190 nan 0.000 0.425 108 R N 2.210 122.717 120.500 0.012 0.000 2.428 108 R HA 0.452 4.803 4.340 0.018 0.000 0.294 108 R C -0.316 176.012 176.300 0.046 0.000 1.000 108 R CA -0.529 55.591 56.100 0.035 0.000 0.960 108 R CB 1.722 32.037 30.300 0.025 0.000 1.076 108 R HN 0.760 nan 8.270 nan 0.000 0.475 109 Q N 0.428 120.275 119.800 0.078 0.000 2.299 109 Q HA 0.252 4.603 4.340 0.018 0.000 0.246 109 Q C 0.662 176.753 176.000 0.152 0.000 0.935 109 Q CA -0.150 55.715 55.803 0.104 0.000 0.887 109 Q CB 1.284 30.106 28.738 0.139 0.000 1.223 109 Q HN 0.771 nan 8.270 nan 0.000 0.439 110 G N 2.674 111.601 108.800 0.212 0.000 2.961 110 G HA2 0.034 4.005 3.960 0.018 0.000 0.150 110 G HA3 0.034 4.005 3.960 0.018 0.000 0.150 110 G C -0.123 174.854 174.900 0.128 0.000 1.864 110 G CA -0.544 44.648 45.100 0.154 0.000 0.992 110 G HN 0.583 nan 8.290 nan 0.000 0.458 111 L N 1.225 122.485 121.223 0.061 0.000 2.456 111 L HA 0.342 4.693 4.340 0.018 0.000 0.272 111 L C 1.121 177.984 176.870 -0.011 0.000 1.189 111 L CA -0.597 54.247 54.840 0.007 0.000 0.846 111 L CB 0.977 43.007 42.059 -0.048 0.000 1.111 111 L HN 0.454 nan 8.230 nan 0.000 0.475 112 A N 4.868 127.691 122.820 0.004 0.000 2.513 112 A HA 0.042 4.373 4.320 0.018 0.000 0.274 112 A C 0.719 178.275 177.584 -0.046 0.000 1.115 112 A CA 0.391 52.430 52.037 0.004 0.000 0.792 112 A CB -0.278 18.711 19.000 -0.019 0.000 1.053 112 A HN 0.771 nan 8.150 nan 0.000 0.515 113 K N 2.006 122.379 120.400 -0.045 0.000 2.447 113 K HA 0.355 4.686 4.320 0.018 0.000 0.205 113 K C 0.544 177.154 176.600 0.016 0.000 1.059 113 K CA 0.550 56.752 56.287 -0.141 0.000 1.065 113 K CB 0.740 32.864 32.500 -0.627 0.000 0.885 113 K HN 1.402 nan 8.250 nan 0.000 0.545 114 G N 1.358 110.205 108.800 0.078 0.000 2.570 114 G HA2 -0.205 3.766 3.960 0.018 0.000 0.686 114 G HA3 -0.205 3.766 3.960 0.018 0.000 0.686 114 G C 0.100 175.055 174.900 0.092 0.000 1.257 114 G CA -0.398 44.745 45.100 0.071 0.000 0.846 114 G HN 0.073 nan 8.290 nan 0.000 0.627 115 L N 1.321 122.570 121.223 0.043 0.000 2.017 115 L HA 0.230 4.581 4.340 0.018 0.000 0.208 115 L C 2.707 179.573 176.870 -0.006 0.000 1.073 115 L CA 3.435 58.283 54.840 0.013 0.000 0.745 115 L CB -0.913 41.143 42.059 -0.006 0.000 0.894 115 L HN 1.400 nan 8.230 nan 0.000 0.432 116 G N -1.244 107.555 108.800 -0.002 0.000 2.491 116 G HA2 -0.377 3.594 3.960 0.018 0.000 0.218 116 G HA3 -0.377 3.594 3.960 0.018 0.000 0.218 116 G C 1.720 176.640 174.900 0.033 0.000 1.180 116 G CA 1.031 46.122 45.100 -0.015 0.000 0.774 116 G HN 0.691 nan 8.290 nan 0.000 0.562 117 H N 1.214 120.285 119.070 0.001 0.000 2.421 117 H HA 0.070 4.637 4.556 0.018 0.000 0.298 117 H C 2.684 178.036 175.328 0.040 0.000 1.087 117 H CA 1.319 57.381 56.048 0.024 0.000 1.330 117 H CB -0.045 29.728 29.762 0.018 0.000 1.388 117 H HN 0.315 nan 8.280 nan 0.000 0.526 118 A N 0.530 123.321 122.820 -0.047 0.000 1.898 118 A HA -0.083 4.248 4.320 0.018 0.000 0.216 118 A C 2.805 180.357 177.584 -0.053 0.000 1.181 118 A CA 1.418 53.416 52.037 -0.064 0.000 0.620 118 A CB -0.813 18.197 19.000 0.016 0.000 0.819 118 A HN 0.291 nan 8.150 nan 0.000 0.442 119 V N -0.154 119.750 119.914 -0.017 0.000 2.358 119 V HA -0.212 3.918 4.120 0.018 0.000 0.246 119 V C 2.466 178.697 176.094 0.228 0.000 1.047 119 V CA 1.793 64.129 62.300 0.061 0.000 1.035 119 V CB -0.829 30.965 31.823 -0.049 0.000 0.658 119 V HN 0.568 nan 8.190 nan 0.000 0.452 120 L N 0.338 121.637 121.223 0.127 0.000 2.043 120 L HA -0.206 4.145 4.340 0.018 0.000 0.212 120 L C 2.368 179.269 176.870 0.052 0.000 1.075 120 L CA 2.125 57.067 54.840 0.170 0.000 0.752 120 L CB -1.046 41.033 42.059 0.034 0.000 0.891 120 L HN 0.398 nan 8.230 nan 0.000 0.432 121 C N -0.468 118.765 119.300 -0.111 0.000 2.419 121 C HA -0.042 4.429 4.460 0.018 0.000 0.283 121 C C 2.794 177.756 174.990 -0.047 0.000 1.373 121 C CA 0.548 59.500 59.018 -0.109 0.000 1.781 121 C CB -1.932 25.717 27.740 -0.152 0.000 1.886 121 C HN 0.678 nan 8.230 nan 0.000 0.520 122 A N -1.107 121.722 122.820 0.016 0.000 2.208 122 A HA -0.084 4.247 4.320 0.018 0.000 0.209 122 A C 1.887 179.385 177.584 -0.144 0.000 1.161 122 A CA 0.640 52.680 52.037 0.005 0.000 0.782 122 A CB -1.031 18.047 19.000 0.130 0.000 0.816 122 A HN 0.816 nan 8.150 nan 0.000 0.477 123 H N 0.882 119.699 119.070 -0.422 0.000 2.289 123 H HA -0.133 4.434 4.556 0.018 0.000 0.294 123 H C -0.823 174.176 175.328 -0.548 0.000 1.095 123 H CA 2.224 57.732 56.048 -0.899 0.000 1.256 123 H CB -0.500 28.760 29.762 -0.837 0.000 1.359 123 H HN 0.332 nan 8.280 nan 0.000 0.487 124 P HA -0.105 nan 4.420 nan 0.000 0.220 124 P C 1.719 178.826 177.300 -0.321 0.000 1.148 124 P CA 0.778 63.621 63.100 -0.429 0.000 0.803 124 P CB 0.122 31.677 31.700 -0.241 0.000 0.782 125 V N -0.715 119.052 119.914 -0.245 0.000 2.283 125 V HA -0.156 3.974 4.120 0.018 0.000 0.243 125 V C 2.360 178.359 176.094 -0.159 0.000 1.039 125 V CA 1.700 63.904 62.300 -0.160 0.000 1.016 125 V CB -1.059 30.707 31.823 -0.095 0.000 0.650 125 V HN -0.045 nan 8.190 nan 0.000 0.449 126 V N -0.433 119.374 119.914 -0.179 0.000 2.488 126 V HA 0.276 4.407 4.120 0.018 0.000 0.246 126 V C 1.373 177.374 176.094 -0.155 0.000 1.046 126 V CA 1.279 63.523 62.300 -0.094 0.000 1.053 126 V CB -1.129 30.727 31.823 0.055 0.000 0.679 126 V HN 0.800 nan 8.190 nan 0.000 0.458 127 G N 0.522 109.094 108.800 -0.381 0.000 2.615 127 G HA2 -0.192 3.779 3.960 0.018 0.000 0.218 127 G HA3 -0.192 3.779 3.960 0.018 0.000 0.218 127 G C -0.702 174.058 174.900 -0.234 0.000 1.339 127 G CA -0.071 44.802 45.100 -0.379 0.000 0.884 127 G HN 0.316 nan 8.290 nan 0.000 0.559 128 D N 2.512 122.902 120.400 -0.017 0.000 2.631 128 D HA 0.417 5.068 4.640 0.018 0.000 0.227 128 D C 0.325 176.760 176.300 0.225 0.000 1.146 128 D CA 0.474 54.580 54.000 0.177 0.000 1.009 128 D CB 0.455 41.356 40.800 0.168 0.000 1.057 128 D HN 0.364 nan 8.370 nan 0.000 0.509 129 E N 1.121 121.515 120.200 0.324 0.000 2.393 129 E HA 0.379 4.740 4.350 0.018 0.000 0.273 129 E C -2.562 174.248 176.600 0.349 0.000 0.918 129 E CA -1.944 54.621 56.400 0.275 0.000 0.773 129 E CB 2.515 32.319 29.700 0.173 0.000 1.275 129 E HN 0.010 nan 8.360 nan 0.000 0.451 130 P HA 0.175 nan 4.420 nan 0.000 0.275 130 P C -0.454 176.814 177.300 -0.053 0.000 1.228 130 P CA -0.224 62.843 63.100 -0.054 0.000 0.786 130 P CB 1.135 32.686 31.700 -0.249 0.000 0.927 131 V N 1.023 120.841 119.914 -0.159 0.000 3.130 131 V HA 0.777 4.908 4.120 0.018 0.000 0.310 131 V C -1.355 174.650 176.094 -0.149 0.000 1.158 131 V CA -1.115 61.141 62.300 -0.074 0.000 1.029 131 V CB 2.194 34.039 31.823 0.037 0.000 1.057 131 V HN 0.726 nan 8.190 nan 0.000 0.436 132 A N 3.313 126.088 122.820 -0.074 0.000 2.317 132 A HA 0.822 5.153 4.320 0.018 0.000 0.327 132 A C -1.037 176.545 177.584 -0.004 0.000 1.178 132 A CA -0.485 51.522 52.037 -0.050 0.000 0.817 132 A CB 1.453 20.430 19.000 -0.038 0.000 1.189 132 A HN 1.028 nan 8.150 nan 0.000 0.489 133 V N 4.326 124.271 119.914 0.053 0.000 2.448 133 V HA 0.431 4.562 4.120 0.018 0.000 0.295 133 V C -0.702 175.517 176.094 0.208 0.000 1.025 133 V CA -0.372 61.981 62.300 0.089 0.000 0.859 133 V CB 1.346 33.154 31.823 -0.024 0.000 0.988 133 V HN 0.700 nan 8.190 nan 0.000 0.431 134 I N 6.009 126.655 120.570 0.127 0.000 2.468 134 I HA 0.385 4.566 4.170 0.018 0.000 0.285 134 I C -0.359 175.821 176.117 0.105 0.000 1.039 134 I CA -0.439 60.926 61.300 0.109 0.000 1.074 134 I CB 1.876 39.910 38.000 0.057 0.000 1.228 134 I HN 0.367 nan 8.210 nan 0.000 0.436 135 L N 8.089 129.386 121.223 0.124 0.000 2.315 135 L HA 0.256 4.607 4.340 0.018 0.000 0.283 135 L C -1.124 175.793 176.870 0.079 0.000 1.089 135 L CA -1.119 53.784 54.840 0.104 0.000 0.833 135 L CB 0.814 42.949 42.059 0.126 0.000 1.170 135 L HN 0.332 nan 8.230 nan 0.000 0.442 136 P HA -0.056 nan 4.420 nan 0.000 0.245 136 P C 0.321 177.656 177.300 0.058 0.000 1.212 136 P CA 0.411 63.550 63.100 0.064 0.000 0.774 136 P CB 0.222 31.957 31.700 0.059 0.000 0.999 137 D N -0.758 119.675 120.400 0.055 0.000 2.339 137 D HA 0.040 4.691 4.640 0.018 0.000 0.217 137 D C 0.377 176.719 176.300 0.070 0.000 1.050 137 D CA -0.278 53.751 54.000 0.048 0.000 0.856 137 D CB -0.325 40.496 40.800 0.035 0.000 0.922 137 D HN -0.009 nan 8.370 nan 0.000 0.518 138 V N 1.719 121.679 119.914 0.077 0.000 2.398 138 V HA 0.270 4.401 4.120 0.018 0.000 0.286 138 V C -0.341 175.811 176.094 0.097 0.000 1.026 138 V CA -0.818 61.536 62.300 0.091 0.000 0.868 138 V CB 1.973 33.841 31.823 0.075 0.000 0.982 138 V HN 0.034 nan 8.190 nan 0.000 0.443 139 I N 5.842 126.491 120.570 0.131 0.000 2.362 139 I HA 0.405 4.586 4.170 0.018 0.000 0.289 139 I C -0.083 176.160 176.117 0.211 0.000 0.994 139 I CA -0.655 60.730 61.300 0.143 0.000 1.158 139 I CB 1.674 39.715 38.000 0.068 0.000 1.315 139 I HN 0.392 nan 8.210 nan 0.000 0.451 140 L N 5.137 126.466 121.223 0.177 0.000 2.281 140 L HA 0.249 4.600 4.340 0.018 0.000 0.285 140 L C 0.641 177.657 176.870 0.243 0.000 1.074 140 L CA -0.516 54.425 54.840 0.169 0.000 0.817 140 L CB 0.595 42.722 42.059 0.113 0.000 1.168 140 L HN 0.495 nan 8.230 nan 0.000 0.434 141 D N 3.934 124.497 120.400 0.271 0.000 2.412 141 D HA -0.074 4.577 4.640 0.018 0.000 0.257 141 D C 1.264 177.674 176.300 0.184 0.000 1.217 141 D CA 0.141 54.338 54.000 0.328 0.000 0.897 141 D CB 1.008 41.983 40.800 0.292 0.000 1.132 141 D HN 0.686 nan 8.370 nan 0.000 0.493 142 E N 3.211 123.485 120.200 0.124 0.000 2.204 142 E HA -0.235 4.126 4.350 0.018 0.000 0.194 142 E C 0.898 177.406 176.600 -0.153 0.000 0.989 142 E CA 1.072 57.431 56.400 -0.068 0.000 0.824 142 E CB -0.275 29.315 29.700 -0.183 0.000 0.756 142 E HN 0.638 nan 8.360 nan 0.000 0.477 143 Y N 1.178 121.525 120.300 0.078 0.000 2.475 143 Y HA 0.072 4.634 4.550 0.019 0.000 0.289 143 Y C 1.808 177.726 175.900 0.029 0.000 1.121 143 Y CA 0.585 58.706 58.100 0.034 0.000 1.257 143 Y CB 0.516 38.967 38.460 -0.015 0.000 1.026 143 Y HN 0.020 nan 8.280 nan 0.000 0.555 144 E N -0.139 120.160 120.200 0.165 0.000 2.474 144 E HA 0.181 4.542 4.350 0.018 0.000 0.195 144 E C -0.036 176.608 176.600 0.073 0.000 1.039 144 E CA 0.219 56.684 56.400 0.108 0.000 0.881 144 E CB 0.500 30.252 29.700 0.087 0.000 0.970 144 E HN 0.215 nan 8.360 nan 0.000 0.486 145 S N 0.499 116.239 115.700 0.067 0.000 2.625 145 S HA 0.238 4.719 4.470 0.018 0.000 0.271 145 S C -1.170 173.458 174.600 0.047 0.000 1.161 145 S CA -1.025 57.209 58.200 0.057 0.000 0.820 145 S CB 2.033 65.273 63.200 0.067 0.000 1.137 145 S HN -0.039 nan 8.310 nan 0.000 0.470 146 D N 1.103 121.530 120.400 0.044 0.000 2.467 146 D HA 0.302 4.953 4.640 0.018 0.000 0.220 146 D C 0.683 177.004 176.300 0.035 0.000 1.103 146 D CA -0.535 53.485 54.000 0.033 0.000 0.886 146 D CB 0.198 41.016 40.800 0.031 0.000 1.025 146 D HN 0.501 nan 8.370 nan 0.000 0.514 147 L N 2.552 123.793 121.223 0.029 0.000 2.549 147 L HA -0.106 4.245 4.340 0.018 0.000 0.230 147 L C 2.029 178.912 176.870 0.022 0.000 1.162 147 L CA 0.743 55.602 54.840 0.031 0.000 0.834 147 L CB -0.355 41.723 42.059 0.033 0.000 0.947 147 L HN 0.346 nan 8.230 nan 0.000 0.452 148 S N -2.053 113.659 115.700 0.020 0.000 2.517 148 S HA 0.030 4.511 4.470 0.018 0.000 0.214 148 S C 1.620 176.231 174.600 0.019 0.000 0.991 148 S CA -0.151 58.059 58.200 0.018 0.000 0.906 148 S CB 0.353 63.563 63.200 0.017 0.000 0.789 148 S HN 0.421 nan 8.310 nan 0.000 0.513 149 Q N -0.068 119.747 119.800 0.024 0.000 2.313 149 Q HA 0.296 4.647 4.340 0.018 0.000 0.263 149 Q C -0.600 175.425 176.000 0.041 0.000 0.820 149 Q CA 0.279 56.099 55.803 0.029 0.000 0.974 149 Q CB 0.640 29.397 28.738 0.031 0.000 1.156 149 Q HN 0.510 nan 8.270 nan 0.000 0.517 150 D N 0.188 120.620 120.400 0.052 0.000 2.525 150 D HA 0.307 4.958 4.640 0.018 0.000 0.249 150 D C 0.430 176.770 176.300 0.067 0.000 1.072 150 D CA -0.502 53.556 54.000 0.096 0.000 1.067 150 D CB 0.791 41.659 40.800 0.114 0.000 1.282 150 D HN -0.182 nan 8.370 nan 0.000 0.587 151 N N -0.798 117.986 118.700 0.141 0.000 1.192 151 N HA -0.263 4.488 4.740 0.018 0.000 0.127 151 N C 1.017 176.396 175.510 -0.218 0.000 0.811 151 N CA 0.684 53.746 53.050 0.020 0.000 0.897 151 N CB -1.134 37.412 38.487 0.097 0.000 1.110 151 N HN 0.400 nan 8.380 nan 0.000 0.573 152 L N 1.380 122.529 121.223 -0.122 0.000 2.051 152 L HA -0.117 4.234 4.340 0.018 0.000 0.214 152 L C 2.459 179.256 176.870 -0.122 0.000 1.076 152 L CA 3.060 57.821 54.840 -0.131 0.000 0.758 152 L CB -1.042 40.981 42.059 -0.059 0.000 0.890 152 L HN 0.618 nan 8.230 nan 0.000 0.433 153 A N -1.196 121.580 122.820 -0.073 0.000 1.933 153 A HA -0.268 4.063 4.320 0.018 0.000 0.218 153 A C 2.323 179.871 177.584 -0.060 0.000 1.175 153 A CA 1.825 53.836 52.037 -0.044 0.000 0.628 153 A CB -0.653 18.340 19.000 -0.012 0.000 0.814 153 A HN 0.619 nan 8.150 nan 0.000 0.444 154 E N -0.756 119.385 120.200 -0.097 0.000 2.072 154 E HA -0.131 4.230 4.350 0.018 0.000 0.190 154 E C 2.046 178.539 176.600 -0.180 0.000 0.982 154 E CA 1.076 57.422 56.400 -0.090 0.000 0.803 154 E CB -0.197 29.496 29.700 -0.012 0.000 0.755 154 E HN 0.627 nan 8.360 nan 0.000 0.453 155 M N 0.344 119.704 119.600 -0.401 0.000 2.106 155 M HA -0.210 4.281 4.480 0.018 0.000 0.259 155 M C 2.212 178.461 176.300 -0.085 0.000 1.068 155 M CA 1.478 56.578 55.300 -0.334 0.000 1.100 155 M CB -0.220 32.142 32.600 -0.397 0.000 1.351 155 M HN 0.237 nan 8.290 nan 0.000 0.404 156 I N -0.166 120.365 120.570 -0.065 0.000 2.252 156 I HA -0.294 3.887 4.170 0.018 0.000 0.245 156 I C 2.668 178.829 176.117 0.074 0.000 1.102 156 I CA 1.318 62.632 61.300 0.024 0.000 1.385 156 I CB -0.576 37.423 38.000 -0.001 0.000 1.064 156 I HN 0.381 nan 8.210 nan 0.000 0.414 157 R N 1.574 122.090 120.500 0.027 0.000 2.092 157 R HA -0.210 4.141 4.340 0.018 0.000 0.231 157 R C 2.314 178.635 176.300 0.035 0.000 1.119 157 R CA 1.614 57.734 56.100 0.034 0.000 0.970 157 R CB -0.476 29.835 30.300 0.019 0.000 0.864 157 R HN 0.153 nan 8.270 nan 0.000 0.440 158 R N 0.251 120.775 120.500 0.041 0.000 2.148 158 R HA -0.106 4.245 4.340 0.018 0.000 0.227 158 R C 1.862 178.175 176.300 0.021 0.000 1.103 158 R CA 1.376 57.498 56.100 0.037 0.000 0.983 158 R CB -0.662 29.683 30.300 0.075 0.000 0.874 158 R HN 0.394 nan 8.270 nan 0.000 0.451 159 F N 0.854 120.783 119.950 -0.036 0.000 2.163 159 F HA -0.050 4.488 4.527 0.018 0.000 0.297 159 F C 1.375 177.148 175.800 -0.045 0.000 1.094 159 F CA 1.665 59.645 58.000 -0.033 0.000 1.290 159 F CB -0.164 38.827 39.000 -0.016 0.000 1.017 159 F HN 0.049 nan 8.300 nan 0.000 0.483 160 D N 0.391 120.806 120.400 0.025 0.000 2.144 160 D HA -0.141 4.510 4.640 0.018 0.000 0.199 160 D C 2.057 178.262 176.300 -0.158 0.000 0.984 160 D CA 1.330 55.295 54.000 -0.057 0.000 0.834 160 D CB -0.238 40.583 40.800 0.035 0.000 0.955 160 D HN 0.479 nan 8.370 nan 0.000 0.465 161 E N -0.157 119.963 120.200 -0.134 0.000 1.999 161 E HA -0.121 4.240 4.350 0.018 0.000 0.194 161 E C 2.217 178.672 176.600 -0.242 0.000 0.995 161 E CA 1.764 58.079 56.400 -0.142 0.000 0.825 161 E CB -0.099 29.541 29.700 -0.100 0.000 0.777 161 E HN 0.302 nan 8.360 nan 0.000 0.459 162 T N -2.479 111.880 114.554 -0.324 0.000 2.867 162 T HA 0.004 4.365 4.350 0.018 0.000 0.268 162 T C 1.656 175.956 174.700 -0.666 0.000 1.057 162 T CA 1.154 62.929 62.100 -0.542 0.000 1.136 162 T CB -0.128 68.276 68.868 -0.773 0.000 0.874 162 T HN 0.452 nan 8.240 nan 0.000 0.466 163 G N 1.200 109.552 108.800 -0.747 0.000 2.179 163 G HA2 -0.212 3.759 3.960 0.018 0.000 0.260 163 G HA3 -0.212 3.759 3.960 0.018 0.000 0.260 163 G C -0.138 174.481 174.900 -0.468 0.000 0.977 163 G CA 0.196 44.761 45.100 -0.892 0.000 0.641 163 G HN 0.788 nan 8.290 nan 0.000 0.533 164 H N 1.189 120.149 119.070 -0.183 0.000 2.580 164 H HA 0.593 5.160 4.556 0.018 0.000 0.322 164 H C 0.872 176.393 175.328 0.322 0.000 1.082 164 H CA -0.121 55.973 56.048 0.076 0.000 1.383 164 H CB 1.098 30.893 29.762 0.056 0.000 1.450 164 H HN 0.190 nan 8.280 nan 0.000 0.505 165 S N 3.091 119.053 115.700 0.436 0.000 2.569 165 S HA 0.064 4.545 4.470 0.018 0.000 0.274 165 S C 0.430 175.166 174.600 0.226 0.000 1.353 165 S CA -0.326 58.055 58.200 0.300 0.000 1.023 165 S CB 0.400 63.681 63.200 0.134 0.000 0.876 165 S HN 0.460 nan 8.310 nan 0.000 0.540 166 Q N 1.397 121.285 119.800 0.145 0.000 2.321 166 Q HA 0.465 4.816 4.340 0.018 0.000 0.270 166 Q C -1.208 174.843 176.000 0.085 0.000 1.032 166 Q CA -0.505 55.372 55.803 0.124 0.000 0.784 166 Q CB 1.775 30.554 28.738 0.068 0.000 1.264 166 Q HN 0.401 nan 8.270 nan 0.000 0.448 167 I N 2.609 123.232 120.570 0.088 0.000 2.382 167 I HA 0.354 4.535 4.170 0.018 0.000 0.286 167 I C 0.271 176.382 176.117 -0.010 0.000 1.002 167 I CA -0.740 60.578 61.300 0.030 0.000 1.135 167 I CB 1.329 39.375 38.000 0.077 0.000 1.288 167 I HN 0.590 nan 8.210 nan 0.000 0.448 168 M N 7.876 127.408 119.600 -0.112 0.000 2.219 168 M HA 0.411 4.902 4.480 0.018 0.000 0.353 168 M C -0.572 175.685 176.300 -0.072 0.000 1.304 168 M CA -0.033 55.263 55.300 -0.007 0.000 1.115 168 M CB 0.585 33.174 32.600 -0.017 0.000 1.664 168 M HN 0.479 nan 8.290 nan 0.000 0.459 169 V N 2.622 122.504 119.914 -0.053 0.000 3.102 169 V HA 0.876 5.007 4.120 0.018 0.000 0.312 169 V C -1.356 174.598 176.094 -0.234 0.000 1.135 169 V CA -0.757 61.456 62.300 -0.145 0.000 1.022 169 V CB 2.080 33.811 31.823 -0.154 0.000 1.056 169 V HN 0.965 nan 8.190 nan 0.000 0.436 170 E N 1.037 121.068 120.200 -0.283 0.000 2.392 170 E HA 0.649 5.010 4.350 0.018 0.000 0.279 170 E C -3.244 173.153 176.600 -0.338 0.000 0.964 170 E CA -2.247 53.943 56.400 -0.350 0.000 0.777 170 E CB 2.390 31.980 29.700 -0.184 0.000 1.249 170 E HN 0.497 nan 8.360 nan 0.000 0.449 171 P HA 0.064 nan 4.420 nan 0.000 0.271 171 P C -0.302 176.877 177.300 -0.202 0.000 1.216 171 P CA -0.305 62.663 63.100 -0.221 0.000 0.776 171 P CB 0.906 32.526 31.700 -0.135 0.000 0.881 172 V N -1.144 118.644 119.914 -0.210 0.000 3.001 172 V HA 0.770 4.901 4.120 0.018 0.000 0.314 172 V C 0.976 177.025 176.094 -0.075 0.000 1.099 172 V CA -0.478 61.703 62.300 -0.198 0.000 0.989 172 V CB 1.304 32.854 31.823 -0.454 0.000 1.040 172 V HN 0.480 nan 8.190 nan 0.000 0.434 173 A N 1.197 124.009 122.820 -0.014 0.000 1.935 173 A HA 0.148 4.479 4.320 0.018 0.000 0.214 173 A C 0.973 178.586 177.584 0.049 0.000 1.178 173 A CA 1.544 53.591 52.037 0.017 0.000 0.640 173 A CB -0.382 18.635 19.000 0.029 0.000 0.825 173 A HN 0.998 nan 8.150 nan 0.000 0.447 174 D N -0.175 120.292 120.400 0.110 0.000 2.464 174 D HA 0.320 4.971 4.640 0.018 0.000 0.243 174 D C 1.092 177.529 176.300 0.228 0.000 1.104 174 D CA 0.178 54.259 54.000 0.136 0.000 0.883 174 D CB 1.290 42.167 40.800 0.128 0.000 1.050 174 D HN 0.113 nan 8.370 nan 0.000 0.524 175 V N 1.976 121.981 119.914 0.151 0.000 2.759 175 V HA -0.114 4.017 4.120 0.018 0.000 0.256 175 V C 1.943 178.134 176.094 0.163 0.000 1.080 175 V CA 1.966 64.374 62.300 0.180 0.000 1.101 175 V CB -1.418 30.453 31.823 0.081 0.000 0.698 175 V HN 0.633 nan 8.190 nan 0.000 0.477 176 T N -1.691 112.918 114.554 0.092 0.000 3.098 176 T HA 0.155 4.516 4.350 0.018 0.000 0.266 176 T C 1.480 176.169 174.700 -0.018 0.000 1.145 176 T CA 1.258 63.380 62.100 0.037 0.000 1.092 176 T CB -0.329 68.549 68.868 0.016 0.000 0.908 176 T HN 0.889 nan 8.240 nan 0.000 0.526 177 A N -0.693 122.086 122.820 -0.068 0.000 2.387 177 A HA 0.588 4.919 4.320 0.018 0.000 0.234 177 A C -0.169 177.039 177.584 -0.628 0.000 1.253 177 A CA -0.540 51.285 52.037 -0.354 0.000 0.894 177 A CB -0.001 18.713 19.000 -0.476 0.000 0.963 177 A HN 0.601 nan 8.150 nan 0.000 0.508 178 Y N -2.300 118.003 120.300 0.005 0.000 2.715 178 Y HA 0.566 5.127 4.550 0.018 0.000 0.331 178 Y C 0.679 176.583 175.900 0.008 0.000 1.197 178 Y CA -0.954 57.150 58.100 0.006 0.000 1.079 178 Y CB 0.927 39.386 38.460 -0.002 0.000 1.298 178 Y HN 0.026 nan 8.280 nan 0.000 0.477 179 G N 0.755 109.684 108.800 0.214 0.000 2.322 179 G HA2 0.543 4.514 3.960 0.018 0.000 0.309 179 G HA3 0.543 4.514 3.960 0.018 0.000 0.309 179 G C -1.549 173.416 174.900 0.108 0.000 1.121 179 G CA -0.372 44.802 45.100 0.124 0.000 0.886 179 G HN 0.342 nan 8.290 nan 0.000 0.447 180 V N 2.999 122.955 119.914 0.070 0.000 2.628 180 V HA 0.562 4.693 4.120 0.018 0.000 0.306 180 V C 0.528 176.631 176.094 0.016 0.000 1.045 180 V CA -0.714 61.604 62.300 0.030 0.000 0.905 180 V CB 1.769 33.611 31.823 0.033 0.000 0.997 180 V HN 0.823 nan 8.190 nan 0.000 0.436 181 V N 0.443 120.354 119.914 -0.005 0.000 2.973 181 V HA 0.723 4.854 4.120 0.018 0.000 0.314 181 V C -0.572 175.518 176.094 -0.006 0.000 1.066 181 V CA -0.494 61.805 62.300 -0.001 0.000 1.021 181 V CB 1.868 33.688 31.823 -0.005 0.000 1.076 181 V HN 0.845 nan 8.190 nan 0.000 0.462 182 D N 1.052 121.452 120.400 -0.001 0.000 2.481 182 D HA 0.423 5.074 4.640 0.018 0.000 0.246 182 D C -0.552 175.746 176.300 -0.004 0.000 1.109 182 D CA -0.312 53.686 54.000 -0.003 0.000 0.845 182 D CB 1.424 42.224 40.800 0.000 0.000 1.160 182 D HN 0.712 nan 8.370 nan 0.000 0.534 183 C N 4.675 123.971 119.300 -0.006 0.000 2.548 183 C HA 0.284 4.755 4.460 0.018 0.000 0.297 183 C C 0.817 175.805 174.990 -0.004 0.000 1.422 183 C CA -0.478 58.537 59.018 -0.004 0.000 1.785 183 C CB -1.371 26.366 27.740 -0.005 0.000 2.593 183 C HN 0.759 nan 8.230 nan 0.000 0.545 184 K N 0.338 120.736 120.400 -0.004 0.000 3.129 184 K HA -0.212 4.119 4.320 0.018 0.000 0.273 184 K C 1.106 177.704 176.600 -0.003 0.000 1.123 184 K CA 0.594 56.879 56.287 -0.003 0.000 0.800 184 K CB -1.758 30.740 32.500 -0.003 0.000 1.238 184 K HN 0.923 nan 8.250 nan 0.000 0.492 185 G N -1.003 107.794 108.800 -0.004 0.000 2.189 185 G HA2 -0.346 3.625 3.960 0.018 0.000 0.267 185 G HA3 -0.346 3.625 3.960 0.018 0.000 0.267 185 G C 0.265 175.163 174.900 -0.004 0.000 0.975 185 G CA 0.279 45.376 45.100 -0.004 0.000 0.644 185 G HN 0.267 nan 8.290 nan 0.000 0.537 186 V N 1.727 121.639 119.914 -0.003 0.000 2.614 186 V HA 0.375 4.506 4.120 0.018 0.000 0.291 186 V C 0.610 176.705 176.094 0.001 0.000 1.049 186 V CA -0.683 61.617 62.300 -0.000 0.000 1.038 186 V CB 1.481 33.305 31.823 0.002 0.000 0.980 186 V HN 0.312 nan 8.190 nan 0.000 0.481 187 E N 4.315 124.517 120.200 0.004 0.000 2.354 187 E HA 0.455 4.816 4.350 0.018 0.000 0.269 187 E C -0.670 175.941 176.600 0.018 0.000 1.036 187 E CA -0.234 56.172 56.400 0.010 0.000 0.876 187 E CB 1.699 31.403 29.700 0.007 0.000 1.009 187 E HN 0.468 nan 8.360 nan 0.000 0.416 188 L N 1.436 122.687 121.223 0.047 0.000 2.362 188 L HA 0.522 4.873 4.340 0.018 0.000 0.275 188 L C -0.144 176.772 176.870 0.077 0.000 0.998 188 L CA -0.826 54.051 54.840 0.062 0.000 0.820 188 L CB 1.869 43.983 42.059 0.091 0.000 1.270 188 L HN 0.538 nan 8.230 nan 0.000 0.415 189 A N 4.881 127.662 122.820 -0.066 0.000 2.264 189 A HA 0.730 5.061 4.320 0.018 0.000 0.304 189 A C -2.537 174.756 177.584 -0.485 0.000 1.100 189 A CA -1.600 50.309 52.037 -0.212 0.000 0.839 189 A CB 0.311 19.224 19.000 -0.146 0.000 1.121 189 A HN 0.407 nan 8.150 nan 0.000 0.496 190 P HA 0.266 nan 4.420 nan 0.000 0.265 190 P C 0.951 178.003 177.300 -0.412 0.000 1.193 190 P CA 2.212 64.844 63.100 -0.781 0.000 0.765 190 P CB 0.758 32.159 31.700 -0.499 0.000 0.823 191 G N 1.692 110.205 108.800 -0.477 0.000 2.195 191 G HA2 -0.245 3.726 3.960 0.018 0.000 0.246 191 G HA3 -0.245 3.726 3.960 0.018 0.000 0.246 191 G C 0.189 174.922 174.900 -0.278 0.000 0.984 191 G CA -0.238 44.675 45.100 -0.313 0.000 0.633 191 G HN 0.573 nan 8.290 nan 0.000 0.525 192 E N 0.689 120.706 120.200 -0.304 0.000 2.231 192 E HA 0.608 4.969 4.350 0.018 0.000 0.277 192 E C -0.529 176.029 176.600 -0.070 0.000 0.999 192 E CA -0.327 56.004 56.400 -0.115 0.000 0.827 192 E CB 0.908 30.561 29.700 -0.078 0.000 1.101 192 E HN 0.113 nan 8.360 nan 0.000 0.393 193 S N 2.153 117.898 115.700 0.075 0.000 2.433 193 S HA 0.432 4.913 4.470 0.018 0.000 0.310 193 S C -0.903 173.753 174.600 0.094 0.000 1.097 193 S CA -0.649 57.639 58.200 0.147 0.000 1.103 193 S CB 1.311 64.642 63.200 0.219 0.000 0.992 193 S HN 0.298 nan 8.310 nan 0.000 0.469 194 V N 5.539 125.498 119.914 0.075 0.000 2.789 194 V HA 0.450 4.581 4.120 0.018 0.000 0.311 194 V C -2.505 173.613 176.094 0.041 0.000 1.073 194 V CA -2.301 60.028 62.300 0.049 0.000 0.921 194 V CB 2.180 34.019 31.823 0.027 0.000 1.009 194 V HN 0.571 nan 8.190 nan 0.000 0.426 195 P HA 0.259 nan 4.420 nan 0.000 0.268 195 P C -0.706 176.594 177.300 -0.001 0.000 1.205 195 P CA 0.029 63.127 63.100 -0.004 0.000 0.771 195 P CB 0.338 32.019 31.700 -0.031 0.000 0.858 196 M N 1.198 120.797 119.600 -0.002 0.000 2.436 196 M HA 0.489 4.980 4.480 0.018 0.000 0.331 196 M C -0.259 176.037 176.300 -0.006 0.000 1.135 196 M CA -0.811 54.490 55.300 0.002 0.000 0.987 196 M CB 2.075 34.682 32.600 0.013 0.000 1.687 196 M HN -0.070 nan 8.290 nan 0.000 0.445 197 V N 1.403 121.314 119.914 -0.004 0.000 3.427 197 V HA 0.570 4.701 4.120 0.018 0.000 0.305 197 V C 0.349 176.442 176.094 -0.002 0.000 1.412 197 V CA 0.943 63.239 62.300 -0.007 0.000 1.086 197 V CB 0.432 32.251 31.823 -0.007 0.000 0.964 197 V HN 1.116 nan 8.190 nan 0.000 0.439 198 G N -0.844 107.957 108.800 0.003 0.000 2.328 198 G HA2 0.486 4.457 3.960 0.018 0.000 0.295 198 G HA3 0.486 4.457 3.960 0.018 0.000 0.295 198 G C -1.915 172.992 174.900 0.012 0.000 1.413 198 G CA -0.033 45.071 45.100 0.006 0.000 0.817 198 G HN 0.155 nan 8.290 nan 0.000 0.546 199 V N -0.916 119.008 119.914 0.016 0.000 2.971 199 V HA 0.859 4.990 4.120 0.018 0.000 0.309 199 V C -0.771 175.337 176.094 0.023 0.000 1.130 199 V CA -0.919 61.395 62.300 0.024 0.000 0.964 199 V CB 1.571 33.415 31.823 0.034 0.000 1.029 199 V HN 1.478 nan 8.190 nan 0.000 0.427 200 V N 2.080 122.012 119.914 0.028 0.000 2.808 200 V HA 0.568 4.699 4.120 0.018 0.000 0.308 200 V C -0.653 175.463 176.094 0.037 0.000 1.099 200 V CA -0.310 62.006 62.300 0.027 0.000 0.920 200 V CB 1.966 33.802 31.823 0.021 0.000 1.014 200 V HN 1.074 nan 8.190 nan 0.000 0.425 201 E N 5.841 126.060 120.200 0.032 0.000 2.105 201 E HA 0.350 4.711 4.350 0.018 0.000 0.285 201 E C -0.337 176.281 176.600 0.030 0.000 1.055 201 E CA -0.326 56.096 56.400 0.035 0.000 0.843 201 E CB 0.344 30.060 29.700 0.027 0.000 1.067 201 E HN 0.639 nan 8.360 nan 0.000 0.398 202 K N 2.797 123.222 120.400 0.042 0.000 3.393 202 K HA -0.113 4.218 4.320 0.018 0.000 0.272 202 K C -2.376 174.240 176.600 0.026 0.000 1.004 202 K CA 0.267 56.571 56.287 0.028 0.000 0.764 202 K CB -1.322 31.178 32.500 0.000 0.000 1.373 202 K HN 0.532 nan 8.250 nan 0.000 0.458 203 P HA 0.055 nan 4.420 nan 0.000 0.272 203 P C -0.092 177.222 177.300 0.023 0.000 1.240 203 P CA 0.001 63.116 63.100 0.026 0.000 0.791 203 P CB 0.712 32.429 31.700 0.027 0.000 0.978 204 K N 0.735 121.145 120.400 0.016 0.000 2.298 204 K HA 0.247 4.578 4.320 0.018 0.000 0.280 204 K C 1.480 178.090 176.600 0.017 0.000 1.032 204 K CA -0.190 56.105 56.287 0.014 0.000 0.958 204 K CB 0.750 33.256 32.500 0.010 0.000 0.978 204 K HN 0.410 nan 8.250 nan 0.000 0.472 205 A N 3.051 125.882 122.820 0.018 0.000 1.958 205 A HA -0.244 4.087 4.320 0.018 0.000 0.221 205 A C 1.579 179.170 177.584 0.012 0.000 1.178 205 A CA 2.326 54.373 52.037 0.018 0.000 0.642 205 A CB -0.518 18.492 19.000 0.018 0.000 0.816 205 A HN 0.909 nan 8.150 nan 0.000 0.453 206 D N -0.936 119.470 120.400 0.010 0.000 2.350 206 D HA -0.048 4.603 4.640 0.018 0.000 0.216 206 D C 1.158 177.462 176.300 0.007 0.000 0.968 206 D CA 1.336 55.340 54.000 0.007 0.000 0.894 206 D CB -0.239 40.565 40.800 0.006 0.000 0.909 206 D HN 0.325 nan 8.370 nan 0.000 0.520 207 V N -0.763 119.156 119.914 0.008 0.000 3.398 207 V HA 0.466 4.597 4.120 0.018 0.000 0.298 207 V C 0.471 176.570 176.094 0.008 0.000 1.496 207 V CA 0.109 62.413 62.300 0.007 0.000 1.044 207 V CB -0.032 31.795 31.823 0.007 0.000 0.880 207 V HN 0.331 nan 8.190 nan 0.000 0.443 208 A N 2.229 125.056 122.820 0.010 0.000 2.524 208 A HA 0.439 4.770 4.320 0.018 0.000 0.250 208 A C -0.633 176.954 177.584 0.006 0.000 1.078 208 A CA -0.185 51.859 52.037 0.012 0.000 0.761 208 A CB -0.062 18.947 19.000 0.016 0.000 1.012 208 A HN 0.448 nan 8.150 nan 0.000 0.500 209 P HA 0.036 nan 4.420 nan 0.000 0.241 209 P C 0.116 177.412 177.300 -0.007 0.000 1.191 209 P CA 1.134 64.234 63.100 -0.000 0.000 0.771 209 P CB 0.018 31.718 31.700 0.001 0.000 0.929 210 S N -0.513 115.181 115.700 -0.010 0.000 2.660 210 S HA 0.215 4.696 4.470 0.018 0.000 0.264 210 S C -0.436 174.148 174.600 -0.028 0.000 1.131 210 S CA -0.669 57.517 58.200 -0.022 0.000 0.846 210 S CB -0.104 63.076 63.200 -0.032 0.000 1.151 210 S HN 0.080 nan 8.310 nan 0.000 0.486 211 N N 0.258 118.929 118.700 -0.048 0.000 2.282 211 N HA 0.232 4.983 4.740 0.018 0.000 0.240 211 N C -0.845 174.593 175.510 -0.120 0.000 1.182 211 N CA -0.334 52.677 53.050 -0.064 0.000 0.874 211 N CB -0.068 38.389 38.487 -0.050 0.000 1.126 211 N HN 0.622 nan 8.380 nan 0.000 0.516 212 L N 1.403 122.552 121.223 -0.123 0.000 2.262 212 L HA 0.626 4.977 4.340 0.018 0.000 0.288 212 L C 0.232 177.002 176.870 -0.167 0.000 1.035 212 L CA -0.768 53.966 54.840 -0.178 0.000 0.820 212 L CB 1.400 43.361 42.059 -0.164 0.000 1.204 212 L HN 0.083 nan 8.230 nan 0.000 0.424 213 A N 4.733 127.406 122.820 -0.246 0.000 2.304 213 A HA 0.619 4.950 4.320 0.018 0.000 0.301 213 A C -0.159 177.333 177.584 -0.153 0.000 1.132 213 A CA -0.568 51.330 52.037 -0.231 0.000 0.819 213 A CB 0.522 19.172 19.000 -0.582 0.000 1.094 213 A HN 0.669 nan 8.150 nan 0.000 0.492 214 I N 2.616 123.155 120.570 -0.052 0.000 2.533 214 I HA 0.016 4.197 4.170 0.018 0.000 0.284 214 I C 1.009 177.096 176.117 -0.049 0.000 1.109 214 I CA 0.063 61.336 61.300 -0.045 0.000 1.412 214 I CB 1.149 39.169 38.000 0.035 0.000 1.396 214 I HN 0.482 nan 8.210 nan 0.000 0.543 215 V N 5.053 124.897 119.914 -0.117 0.000 2.599 215 V HA 0.146 4.277 4.120 0.018 0.000 0.245 215 V C 1.451 177.503 176.094 -0.070 0.000 1.046 215 V CA 1.299 63.551 62.300 -0.079 0.000 1.065 215 V CB -0.124 31.647 31.823 -0.086 0.000 0.703 215 V HN 1.123 nan 8.190 nan 0.000 0.464 216 G N 0.119 108.793 108.800 -0.209 0.000 2.240 216 G HA2 -0.080 3.891 3.960 0.018 0.000 0.181 216 G HA3 -0.080 3.891 3.960 0.018 0.000 0.181 216 G C -0.128 174.627 174.900 -0.240 0.000 1.028 216 G CA -0.685 44.331 45.100 -0.141 0.000 0.760 216 G HN 0.230 nan 8.290 nan 0.000 0.508 217 R N -0.188 120.018 120.500 -0.491 0.000 2.621 217 R HA 0.723 5.074 4.340 0.018 0.000 0.292 217 R C -1.401 174.581 176.300 -0.531 0.000 0.969 217 R CA -0.553 55.366 56.100 -0.301 0.000 0.887 217 R CB 1.468 31.683 30.300 -0.143 0.000 1.180 217 R HN 0.247 nan 8.270 nan 0.000 0.450 218 Y N -0.441 119.830 120.300 -0.048 0.000 2.504 218 Y HA 0.480 5.041 4.550 0.018 0.000 0.344 218 Y C -0.214 175.614 175.900 -0.120 0.000 1.023 218 Y CA -1.063 56.992 58.100 -0.075 0.000 1.020 218 Y CB 2.225 40.633 38.460 -0.087 0.000 1.282 218 Y HN 0.110 nan 8.280 nan 0.000 0.454 219 V N 4.805 124.725 119.914 0.011 0.000 2.357 219 V HA 0.450 4.581 4.120 0.018 0.000 0.281 219 V C -0.704 175.245 176.094 -0.241 0.000 1.015 219 V CA -0.627 61.582 62.300 -0.153 0.000 0.827 219 V CB 1.025 32.752 31.823 -0.160 0.000 1.018 219 V HN 0.590 nan 8.190 nan 0.000 0.432 220 L N 3.512 124.539 121.223 -0.328 0.000 2.334 220 L HA 0.635 4.986 4.340 0.018 0.000 0.276 220 L C 0.742 177.342 176.870 -0.450 0.000 1.014 220 L CA -0.434 54.211 54.840 -0.326 0.000 0.815 220 L CB 2.171 44.034 42.059 -0.327 0.000 1.268 220 L HN 0.676 nan 8.230 nan 0.000 0.428 221 S N 1.740 117.305 115.700 -0.224 0.000 2.580 221 S HA 0.214 4.695 4.470 0.018 0.000 0.266 221 S C 1.274 175.822 174.600 -0.087 0.000 1.354 221 S CA 0.159 58.362 58.200 0.005 0.000 1.008 221 S CB 1.353 64.748 63.200 0.325 0.000 0.898 221 S HN 0.740 nan 8.310 nan 0.000 0.555 222 A N 1.424 124.287 122.820 0.072 0.000 2.178 222 A HA -0.013 4.318 4.320 0.018 0.000 0.218 222 A C 1.493 179.135 177.584 0.097 0.000 1.157 222 A CA 1.357 53.487 52.037 0.154 0.000 0.689 222 A CB -0.681 18.476 19.000 0.262 0.000 0.787 222 A HN 0.881 nan 8.150 nan 0.000 0.465 223 D N -0.014 120.408 120.400 0.037 0.000 2.363 223 D HA -0.024 4.627 4.640 0.018 0.000 0.220 223 D C 1.334 177.599 176.300 -0.058 0.000 0.994 223 D CA 0.721 54.734 54.000 0.022 0.000 0.890 223 D CB -0.144 40.678 40.800 0.037 0.000 0.906 223 D HN 0.640 nan 8.370 nan 0.000 0.530 224 I N -2.593 117.854 120.570 -0.204 0.000 3.059 224 I HA 0.002 4.183 4.170 0.018 0.000 0.270 224 I C 1.986 177.953 176.117 -0.249 0.000 1.238 224 I CA -0.073 61.069 61.300 -0.264 0.000 1.478 224 I CB -0.926 36.821 38.000 -0.423 0.000 1.097 224 I HN -0.064 nan 8.210 nan 0.000 0.455 225 W N 1.893 123.113 121.300 -0.133 0.000 2.333 225 W HA -0.098 4.573 4.660 0.018 0.000 0.316 225 W C -0.130 176.259 176.519 -0.217 0.000 1.215 225 W CA 0.858 58.049 57.345 -0.256 0.000 1.278 225 W CB -1.995 27.185 29.460 -0.467 0.000 1.154 225 W HN 0.132 nan 8.180 nan 0.000 0.486 226 P HA -0.131 nan 4.420 nan 0.000 0.221 226 P C 1.439 178.751 177.300 0.020 0.000 1.150 226 P CA 1.490 64.612 63.100 0.037 0.000 0.800 226 P CB -0.248 31.476 31.700 0.041 0.000 0.787 227 L N -1.600 119.622 121.223 -0.002 0.000 2.109 227 L HA -0.082 4.269 4.340 0.018 0.000 0.207 227 L C 2.334 179.195 176.870 -0.015 0.000 1.086 227 L CA 1.063 55.894 54.840 -0.016 0.000 0.760 227 L CB -0.944 41.090 42.059 -0.042 0.000 0.910 227 L HN -0.066 nan 8.230 nan 0.000 0.437 228 L N -0.092 121.120 121.223 -0.019 0.000 2.291 228 L HA -0.077 4.273 4.340 0.018 0.000 0.214 228 L C 2.714 179.609 176.870 0.042 0.000 1.120 228 L CA 0.628 55.468 54.840 -0.001 0.000 0.799 228 L CB -0.616 41.447 42.059 0.006 0.000 0.925 228 L HN 0.204 nan 8.230 nan 0.000 0.446 229 A N 0.349 123.197 122.820 0.046 0.000 2.172 229 A HA -0.148 4.183 4.320 0.018 0.000 0.216 229 A C 1.264 178.875 177.584 0.044 0.000 1.154 229 A CA 0.525 52.593 52.037 0.052 0.000 0.701 229 A CB -0.422 18.604 19.000 0.042 0.000 0.789 229 A HN 0.370 nan 8.150 nan 0.000 0.465 230 K N 0.802 121.222 120.400 0.032 0.000 2.249 230 K HA 0.318 4.649 4.320 0.018 0.000 0.280 230 K C -1.054 175.562 176.600 0.026 0.000 1.033 230 K CA -0.118 56.184 56.287 0.025 0.000 0.946 230 K CB 0.578 33.088 32.500 0.016 0.000 1.005 230 K HN 0.053 nan 8.250 nan 0.000 0.469 231 T N 6.214 120.781 114.554 0.023 0.000 2.799 231 T HA 0.313 4.674 4.350 0.018 0.000 0.286 231 T C -2.289 172.417 174.700 0.010 0.000 0.973 231 T CA -1.268 60.843 62.100 0.018 0.000 1.035 231 T CB 1.248 70.125 68.868 0.015 0.000 0.932 231 T HN 0.585 nan 8.240 nan 0.000 0.469 232 P HA 0.378 nan 4.420 nan 0.000 0.274 232 P C -2.037 175.264 177.300 0.002 0.000 1.246 232 P CA -1.168 61.934 63.100 0.004 0.000 0.795 232 P CB -0.325 31.377 31.700 0.002 0.000 1.006 239 I N 3.131 123.711 120.570 0.016 0.000 2.494 239 I HA 0.108 4.289 4.170 0.018 0.000 0.289 239 I C 0.644 176.774 176.117 0.023 0.000 1.106 239 I CA 0.386 61.704 61.300 0.030 0.000 1.369 239 I CB 0.269 38.303 38.000 0.058 0.000 1.410 239 I HN 0.281 nan 8.210 nan 0.000 0.523 240 Q N 4.058 123.860 119.800 0.004 0.000 2.307 240 Q HA 0.253 4.604 4.340 0.018 0.000 0.262 240 Q C 0.869 176.848 176.000 -0.036 0.000 0.961 240 Q CA -0.836 54.962 55.803 -0.009 0.000 0.882 240 Q CB 2.387 31.124 28.738 -0.002 0.000 1.264 240 Q HN 0.627 nan 8.270 nan 0.000 0.446 241 L N 3.374 124.559 121.223 -0.064 0.000 2.079 241 L HA -0.208 4.143 4.340 0.018 0.000 0.210 241 L C 2.196 179.013 176.870 -0.089 0.000 1.081 241 L CA 2.583 57.344 54.840 -0.131 0.000 0.752 241 L CB -0.560 41.355 42.059 -0.240 0.000 0.896 241 L HN 0.855 nan 8.230 nan 0.000 0.433 242 T N -4.670 109.868 114.554 -0.026 0.000 2.904 242 T HA -0.117 4.244 4.350 0.018 0.000 0.267 242 T C 1.591 176.288 174.700 -0.005 0.000 1.059 242 T CA 1.046 63.151 62.100 0.009 0.000 1.137 242 T CB -0.536 68.354 68.868 0.036 0.000 0.879 242 T HN 0.268 nan 8.240 nan 0.000 0.467 243 D N 2.108 122.501 120.400 -0.012 0.000 2.144 243 D HA 0.091 4.742 4.640 0.018 0.000 0.200 243 D C 2.408 178.694 176.300 -0.023 0.000 0.978 243 D CA 1.297 55.291 54.000 -0.011 0.000 0.833 243 D CB -0.598 40.197 40.800 -0.009 0.000 0.961 243 D HN 0.572 nan 8.370 nan 0.000 0.470 244 A N 0.442 123.237 122.820 -0.043 0.000 1.930 244 A HA -0.085 4.246 4.320 0.018 0.000 0.217 244 A C 2.295 179.844 177.584 -0.059 0.000 1.175 244 A CA 0.671 52.672 52.037 -0.060 0.000 0.627 244 A CB -0.596 18.345 19.000 -0.099 0.000 0.815 244 A HN 0.169 nan 8.150 nan 0.000 0.443 245 I N 0.760 121.299 120.570 -0.051 0.000 2.315 245 I HA -0.232 3.949 4.170 0.018 0.000 0.248 245 I C 2.139 178.249 176.117 -0.011 0.000 1.117 245 I CA 1.646 62.929 61.300 -0.028 0.000 1.404 245 I CB -0.295 37.708 38.000 0.004 0.000 1.071 245 I HN 0.550 nan 8.210 nan 0.000 0.419 246 D N 0.684 121.080 120.400 -0.008 0.000 2.224 246 D HA -0.210 4.441 4.640 0.018 0.000 0.205 246 D C 1.979 178.275 176.300 -0.008 0.000 0.965 246 D CA 1.313 55.311 54.000 -0.004 0.000 0.852 246 D CB -0.394 40.407 40.800 0.003 0.000 0.947 246 D HN 0.321 nan 8.370 nan 0.000 0.494 247 M N -0.623 118.969 119.600 -0.014 0.000 2.254 247 M HA 0.043 4.534 4.480 0.018 0.000 0.265 247 M C 1.910 178.202 176.300 -0.013 0.000 1.066 247 M CA 0.607 55.900 55.300 -0.012 0.000 1.123 247 M CB -0.163 32.429 32.600 -0.014 0.000 1.388 247 M HN 0.044 nan 8.290 nan 0.000 0.425 248 L N 1.008 122.220 121.223 -0.020 0.000 2.093 248 L HA -0.049 4.302 4.340 0.018 0.000 0.208 248 L C 2.134 179.000 176.870 -0.007 0.000 1.085 248 L CA 1.658 56.489 54.840 -0.015 0.000 0.755 248 L CB -0.424 41.618 42.059 -0.027 0.000 0.904 248 L HN 0.200 nan 8.230 nan 0.000 0.435 249 I N -0.657 119.908 120.570 -0.007 0.000 2.335 249 I HA -0.300 3.881 4.170 0.018 0.000 0.251 249 I C 2.392 178.503 176.117 -0.011 0.000 1.129 249 I CA 1.185 62.480 61.300 -0.009 0.000 1.402 249 I CB -0.266 37.730 38.000 -0.007 0.000 1.069 249 I HN 0.368 nan 8.210 nan 0.000 0.424 250 E N 0.535 120.731 120.200 -0.007 0.000 2.085 250 E HA -0.281 4.080 4.350 0.018 0.000 0.194 250 E C 2.061 178.658 176.600 -0.005 0.000 0.994 250 E CA 1.298 57.694 56.400 -0.006 0.000 0.801 250 E CB 0.011 29.709 29.700 -0.003 0.000 0.743 250 E HN 0.363 nan 8.360 nan 0.000 0.453 251 K N -0.147 120.251 120.400 -0.002 0.000 2.314 251 K HA 0.028 4.359 4.320 0.018 0.000 0.198 251 K C 0.482 177.084 176.600 0.003 0.000 1.045 251 K CA 0.377 56.666 56.287 0.003 0.000 0.988 251 K CB 0.545 33.050 32.500 0.009 0.000 0.783 251 K HN -0.043 nan 8.250 nan 0.000 0.484 252 E N -1.616 118.581 120.200 -0.004 0.000 2.429 252 E HA 0.147 4.508 4.350 0.018 0.000 0.280 252 E C -1.512 175.061 176.600 -0.044 0.000 1.068 252 E CA -0.578 55.816 56.400 -0.010 0.000 0.837 252 E CB 1.741 31.453 29.700 0.021 0.000 1.357 252 E HN -0.176 nan 8.360 nan 0.000 0.455 253 T N 1.155 115.644 114.554 -0.108 0.000 2.814 253 T HA 0.356 4.717 4.350 0.018 0.000 0.297 253 T C -0.676 173.928 174.700 -0.161 0.000 0.956 253 T CA -0.167 61.797 62.100 -0.226 0.000 1.123 253 T CB 0.438 68.953 68.868 -0.589 0.000 0.902 253 T HN 0.175 nan 8.240 nan 0.000 0.528 254 V N 4.317 124.181 119.914 -0.083 0.000 2.604 254 V HA 0.432 4.563 4.120 0.018 0.000 0.305 254 V C -0.089 176.018 176.094 0.022 0.000 1.043 254 V CA -0.916 61.392 62.300 0.013 0.000 0.888 254 V CB 2.079 33.917 31.823 0.026 0.000 0.995 254 V HN 0.840 nan 8.190 nan 0.000 0.429 255 E N 2.164 122.416 120.200 0.087 0.000 2.207 255 E HA 0.753 5.114 4.350 0.018 0.000 0.270 255 E C -0.527 176.138 176.600 0.109 0.000 0.927 255 E CA -0.774 55.683 56.400 0.095 0.000 0.799 255 E CB 2.386 32.176 29.700 0.151 0.000 1.172 255 E HN 0.823 nan 8.360 nan 0.000 0.404 256 A N 2.423 125.295 122.820 0.086 0.000 2.310 256 A HA 0.327 4.658 4.320 0.018 0.000 0.299 256 A C -1.388 176.279 177.584 0.138 0.000 1.147 256 A CA -0.252 51.835 52.037 0.083 0.000 0.818 256 A CB 0.213 19.229 19.000 0.027 0.000 1.096 256 A HN 0.673 nan 8.150 nan 0.000 0.495 257 Y N 2.946 123.256 120.300 0.017 0.000 2.328 257 Y HA 0.406 4.967 4.550 0.018 0.000 0.337 257 Y C 0.032 175.970 175.900 0.063 0.000 0.966 257 Y CA -0.650 57.475 58.100 0.043 0.000 1.136 257 Y CB 0.838 39.318 38.460 0.035 0.000 1.170 257 Y HN 0.791 nan 8.280 nan 0.000 0.470 258 H N 8.061 126.766 119.070 -0.609 0.000 2.878 258 H HA 0.159 4.726 4.556 0.018 0.000 0.290 258 H C -0.106 174.898 175.328 -0.540 0.000 1.065 258 H CA -0.131 55.657 56.048 -0.433 0.000 1.477 258 H CB 0.450 30.026 29.762 -0.310 0.000 1.484 258 H HN 1.000 nan 8.280 nan 0.000 0.504 259 M N 4.636 124.306 119.600 0.117 0.000 2.246 259 M HA -0.012 4.479 4.480 0.018 0.000 0.327 259 M C -0.242 176.137 176.300 0.132 0.000 1.090 259 M CA 0.741 56.154 55.300 0.189 0.000 1.087 259 M CB 0.278 32.954 32.600 0.126 0.000 1.587 259 M HN 0.471 nan 8.290 nan 0.000 0.444 260 K N 3.305 123.780 120.400 0.124 0.000 2.156 260 K HA 0.634 4.965 4.320 0.018 0.000 0.254 260 K C 0.313 176.949 176.600 0.061 0.000 0.950 260 K CA 0.251 56.567 56.287 0.048 0.000 0.849 260 K CB 1.478 34.016 32.500 0.063 0.000 1.100 260 K HN 1.010 nan 8.250 nan 0.000 0.434 261 G N 2.230 111.050 108.800 0.033 0.000 2.509 261 G HA2 -0.282 3.689 3.960 0.018 0.000 0.256 261 G HA3 -0.282 3.689 3.960 0.018 0.000 0.256 261 G C -0.704 174.207 174.900 0.019 0.000 1.152 261 G CA 0.026 45.146 45.100 0.034 0.000 0.951 261 G HN 0.588 nan 8.290 nan 0.000 0.559 262 K N 0.020 120.424 120.400 0.007 0.000 2.508 262 K HA 0.645 4.976 4.320 0.018 0.000 0.260 262 K C -0.230 176.304 176.600 -0.109 0.000 0.949 262 K CA 0.014 56.261 56.287 -0.066 0.000 0.834 262 K CB 1.807 34.244 32.500 -0.105 0.000 1.365 262 K HN 1.228 nan 8.250 nan 0.000 0.437 263 S N 1.361 116.952 115.700 -0.182 0.000 2.607 263 S HA 0.551 5.032 4.470 0.018 0.000 0.303 263 S C -0.970 173.425 174.600 -0.341 0.000 1.086 263 S CA -0.835 57.276 58.200 -0.149 0.000 0.995 263 S CB 1.258 64.435 63.200 -0.039 0.000 1.084 263 S HN 0.604 nan 8.310 nan 0.000 0.507 264 H N 0.994 120.130 119.070 0.110 0.000 2.609 264 H HA 0.417 4.984 4.556 0.019 0.000 0.344 264 H C -1.444 173.944 175.328 0.099 0.000 1.040 264 H CA -0.469 55.650 56.048 0.119 0.000 1.216 264 H CB 1.820 31.678 29.762 0.160 0.000 1.529 264 H HN 0.725 nan 8.280 nan 0.000 0.519 265 D N 2.705 123.223 120.400 0.197 0.000 2.396 265 D HA 0.130 4.781 4.640 0.018 0.000 0.225 265 D C 0.093 176.497 176.300 0.172 0.000 1.121 265 D CA -0.371 53.721 54.000 0.153 0.000 0.853 265 D CB 0.277 41.156 40.800 0.132 0.000 1.043 265 D HN 0.406 nan 8.370 nan 0.000 0.500 266 C N 2.978 122.374 119.300 0.159 0.000 2.589 266 C HA 0.398 4.869 4.460 0.018 0.000 0.307 266 C C 1.869 176.922 174.990 0.105 0.000 1.328 266 C CA -0.294 58.837 59.018 0.188 0.000 1.742 266 C CB -0.496 27.360 27.740 0.194 0.000 2.037 266 C HN 0.736 nan 8.230 nan 0.000 0.592 267 G N 1.342 110.192 108.800 0.083 0.000 3.042 267 G HA2 0.098 4.069 3.960 0.018 0.000 0.212 267 G HA3 0.098 4.069 3.960 0.018 0.000 0.212 267 G C 0.105 175.032 174.900 0.045 0.000 1.166 267 G CA -0.073 45.052 45.100 0.042 0.000 0.767 267 G HN 0.738 nan 8.290 nan 0.000 0.546 268 N N -2.270 116.478 118.700 0.081 0.000 2.225 268 N HA 0.363 5.114 4.740 0.018 0.000 0.298 268 N C 0.677 176.259 175.510 0.119 0.000 1.076 268 N CA -0.874 52.221 53.050 0.075 0.000 0.792 268 N CB 2.057 40.582 38.487 0.063 0.000 1.498 268 N HN -0.194 nan 8.380 nan 0.000 0.474 269 K N 0.334 120.795 120.400 0.102 0.000 2.000 269 K HA -0.220 4.111 4.320 0.018 0.000 0.218 269 K C 1.472 178.164 176.600 0.154 0.000 1.053 269 K CA 1.941 58.315 56.287 0.144 0.000 0.946 269 K CB -0.462 32.094 32.500 0.094 0.000 0.723 269 K HN 0.556 nan 8.250 nan 0.000 0.446 270 L N 0.774 122.058 121.223 0.102 0.000 2.013 270 L HA -0.167 4.184 4.340 0.018 0.000 0.212 270 L C 2.155 179.088 176.870 0.105 0.000 1.073 270 L CA 2.346 57.238 54.840 0.087 0.000 0.753 270 L CB -1.056 41.043 42.059 0.067 0.000 0.890 270 L HN 0.325 nan 8.230 nan 0.000 0.432 271 G N -1.922 106.956 108.800 0.131 0.000 2.418 271 G HA2 -0.383 3.588 3.960 0.018 0.000 0.217 271 G HA3 -0.383 3.588 3.960 0.018 0.000 0.217 271 G C 1.555 176.568 174.900 0.187 0.000 1.158 271 G CA 0.962 46.158 45.100 0.160 0.000 0.771 271 G HN 0.548 nan 8.290 nan 0.000 0.545 272 Y N 1.245 121.597 120.300 0.087 0.000 2.145 272 Y HA -0.062 4.499 4.550 0.019 0.000 0.286 272 Y C 2.812 178.783 175.900 0.119 0.000 1.145 272 Y CA 1.822 59.972 58.100 0.084 0.000 1.148 272 Y CB -0.314 38.179 38.460 0.055 0.000 0.981 272 Y HN 0.198 nan 8.280 nan 0.000 0.507 273 M N 0.082 119.582 119.600 -0.167 0.000 2.159 273 M HA -0.268 4.223 4.480 0.018 0.000 0.263 273 M C 2.128 178.408 176.300 -0.035 0.000 1.063 273 M CA 2.021 57.200 55.300 -0.202 0.000 1.110 273 M CB -0.414 32.143 32.600 -0.071 0.000 1.374 273 M HN 0.312 nan 8.290 nan 0.000 0.411 274 Q N 0.188 120.012 119.800 0.040 0.000 2.079 274 Q HA -0.074 4.277 4.340 0.018 0.000 0.200 274 Q C 2.362 178.436 176.000 0.123 0.000 0.974 274 Q CA 1.490 57.352 55.803 0.099 0.000 0.840 274 Q CB -0.344 28.468 28.738 0.124 0.000 0.898 274 Q HN 0.607 nan 8.270 nan 0.000 0.430 275 A N 0.653 123.533 122.820 0.100 0.000 1.933 275 A HA -0.179 4.152 4.320 0.018 0.000 0.218 275 A C 1.861 179.510 177.584 0.109 0.000 1.175 275 A CA 0.947 53.008 52.037 0.039 0.000 0.628 275 A CB -0.755 18.219 19.000 -0.043 0.000 0.814 275 A HN 0.433 nan 8.150 nan 0.000 0.444 276 F N 0.513 120.364 119.950 -0.164 0.000 2.102 276 F HA -0.177 4.360 4.527 0.017 0.000 0.298 276 F C 2.240 178.045 175.800 0.008 0.000 1.105 276 F CA 1.990 59.895 58.000 -0.160 0.000 1.239 276 F CB -0.031 38.764 39.000 -0.342 0.000 0.991 276 F HN 0.051 nan 8.300 nan 0.000 0.474 277 V N 0.328 120.480 119.914 0.396 0.000 2.343 277 V HA -0.280 3.851 4.120 0.018 0.000 0.247 277 V C 2.175 178.451 176.094 0.303 0.000 1.051 277 V CA 2.230 64.793 62.300 0.437 0.000 1.036 277 V CB -0.707 31.307 31.823 0.319 0.000 0.654 277 V HN 0.352 nan 8.190 nan 0.000 0.451 278 E N -0.884 119.420 120.200 0.173 0.000 2.077 278 E HA -0.220 4.140 4.350 0.018 0.000 0.193 278 E C 2.156 178.734 176.600 -0.037 0.000 0.989 278 E CA 1.657 58.087 56.400 0.050 0.000 0.800 278 E CB -0.207 29.495 29.700 0.003 0.000 0.746 278 E HN 0.703 nan 8.360 nan 0.000 0.452 279 Y N 0.169 120.438 120.300 -0.053 0.000 2.314 279 Y HA -0.054 4.506 4.550 0.017 0.000 0.293 279 Y C 2.464 178.337 175.900 -0.045 0.000 1.129 279 Y CA 1.080 59.154 58.100 -0.044 0.000 1.201 279 Y CB -0.397 37.998 38.460 -0.108 0.000 0.999 279 Y HN 0.085 nan 8.280 nan 0.000 0.541 280 G N -0.098 108.714 108.800 0.020 0.000 2.422 280 G HA2 -0.238 3.733 3.960 0.018 0.000 0.218 280 G HA3 -0.238 3.733 3.960 0.018 0.000 0.218 280 G C 1.684 176.702 174.900 0.196 0.000 1.146 280 G CA 0.978 45.978 45.100 -0.167 0.000 0.769 280 G HN 0.407 nan 8.290 nan 0.000 0.547 281 I N -0.149 120.621 120.570 0.333 0.000 2.286 281 I HA -0.094 4.087 4.170 0.018 0.000 0.248 281 I C 2.740 178.916 176.117 0.098 0.000 1.115 281 I CA 0.891 62.362 61.300 0.284 0.000 1.392 281 I CB 0.095 38.191 38.000 0.160 0.000 1.065 281 I HN 0.027 nan 8.210 nan 0.000 0.418 282 R N -0.989 119.494 120.500 -0.028 0.000 2.317 282 R HA 0.062 4.413 4.340 0.018 0.000 0.208 282 R C 0.692 176.980 176.300 -0.021 0.000 0.914 282 R CA -0.076 55.913 56.100 -0.185 0.000 1.060 282 R CB -0.391 29.493 30.300 -0.692 0.000 1.015 282 R HN 0.265 nan 8.270 nan 0.000 0.498 283 H N 2.276 121.350 119.070 0.006 0.000 3.152 283 H HA -0.122 4.446 4.556 0.020 0.000 0.319 283 H C 0.729 176.086 175.328 0.047 0.000 0.994 283 H CA 0.786 56.858 56.048 0.040 0.000 1.370 283 H CB 0.728 30.477 29.762 -0.022 0.000 1.322 283 H HN 0.270 nan 8.280 nan 0.000 0.590 284 N N 3.401 121.909 118.700 -0.321 0.000 2.000 284 N HA -0.238 4.513 4.740 0.018 0.000 0.198 284 N C 1.724 177.266 175.510 0.054 0.000 1.057 284 N CA 2.967 55.954 53.050 -0.106 0.000 0.858 284 N CB -1.263 37.157 38.487 -0.113 0.000 1.057 284 N HN 0.662 nan 8.380 nan 0.000 0.423 285 T N -1.952 112.697 114.554 0.158 0.000 2.942 285 T HA 0.128 4.489 4.350 0.018 0.000 0.265 285 T C 1.911 176.755 174.700 0.240 0.000 1.062 285 T CA 0.751 62.983 62.100 0.220 0.000 1.139 285 T CB -0.358 68.618 68.868 0.179 0.000 0.883 285 T HN 0.244 nan 8.240 nan 0.000 0.468 286 L N 0.218 121.661 121.223 0.368 0.000 2.664 286 L HA 0.452 4.803 4.340 0.018 0.000 0.233 286 L C 2.814 179.774 176.870 0.149 0.000 1.113 286 L CA 0.181 55.078 54.840 0.095 0.000 0.896 286 L CB -0.388 41.549 42.059 -0.202 0.000 1.163 286 L HN 0.385 nan 8.230 nan 0.000 0.497 287 G N 0.730 109.655 108.800 0.208 0.000 2.476 287 G HA2 -0.271 3.700 3.960 0.018 0.000 0.218 287 G HA3 -0.271 3.700 3.960 0.018 0.000 0.218 287 G C 1.510 176.528 174.900 0.197 0.000 1.164 287 G CA 1.637 46.867 45.100 0.216 0.000 0.768 287 G HN 0.242 nan 8.290 nan 0.000 0.560 288 T N 0.274 114.909 114.554 0.136 0.000 2.684 288 T HA -0.121 4.240 4.350 0.018 0.000 0.267 288 T C 2.124 176.898 174.700 0.124 0.000 1.036 288 T CA 1.642 63.804 62.100 0.104 0.000 1.148 288 T CB -0.208 68.705 68.868 0.075 0.000 0.863 288 T HN 0.536 nan 8.240 nan 0.000 0.436 289 E N -0.121 120.164 120.200 0.143 0.000 2.077 289 E HA -0.123 4.238 4.350 0.018 0.000 0.193 289 E C 1.922 178.671 176.600 0.247 0.000 0.989 289 E CA 0.853 57.349 56.400 0.160 0.000 0.800 289 E CB -0.216 29.561 29.700 0.128 0.000 0.746 289 E HN 0.463 nan 8.360 nan 0.000 0.452 290 F N 1.742 121.752 119.950 0.099 0.000 2.171 290 F HA -0.119 4.418 4.527 0.018 0.000 0.300 290 F C 2.129 178.079 175.800 0.250 0.000 1.090 290 F CA 1.593 59.685 58.000 0.154 0.000 1.293 290 F CB -0.113 38.930 39.000 0.072 0.000 1.013 290 F HN -0.131 nan 8.300 nan 0.000 0.486 291 K N 0.152 120.625 120.400 0.122 0.000 2.025 291 K HA -0.130 4.201 4.320 0.018 0.000 0.207 291 K C 2.294 178.873 176.600 -0.035 0.000 1.049 291 K CA 1.146 57.418 56.287 -0.025 0.000 0.933 291 K CB -0.449 32.072 32.500 0.036 0.000 0.714 291 K HN 0.302 nan 8.250 nan 0.000 0.438 292 A N 0.966 123.811 122.820 0.043 0.000 1.851 292 A HA -0.234 4.097 4.320 0.018 0.000 0.216 292 A C 1.918 179.514 177.584 0.020 0.000 1.195 292 A CA 1.758 53.813 52.037 0.030 0.000 0.622 292 A CB -1.418 17.623 19.000 0.068 0.000 0.831 292 A HN 0.715 nan 8.150 nan 0.000 0.444 293 W N 0.385 121.636 121.300 -0.081 0.000 2.290 293 W HA -0.266 4.395 4.660 0.001 0.000 0.318 293 W C 1.883 178.302 176.519 -0.166 0.000 1.248 293 W CA 2.296 59.583 57.345 -0.096 0.000 1.263 293 W CB -0.554 28.867 29.460 -0.065 0.000 1.147 293 W HN 0.290 nan 8.180 nan 0.000 0.494 294 L N 0.173 121.223 121.223 -0.288 0.000 2.141 294 L HA -0.195 4.156 4.340 0.018 0.000 0.209 294 L C 2.471 179.079 176.870 -0.437 0.000 1.094 294 L CA 1.750 56.265 54.840 -0.541 0.000 0.763 294 L CB -0.533 41.295 42.059 -0.385 0.000 0.908 294 L HN 0.062 nan 8.230 nan 0.000 0.437 295 E N -0.274 119.755 120.200 -0.286 0.000 2.028 295 E HA -0.239 4.122 4.350 0.018 0.000 0.191 295 E C 1.995 178.452 176.600 -0.237 0.000 0.988 295 E CA 1.463 57.737 56.400 -0.210 0.000 0.799 295 E CB 0.002 29.624 29.700 -0.129 0.000 0.755 295 E HN 0.535 nan 8.360 nan 0.000 0.447 296 E N 0.654 120.698 120.200 -0.260 0.000 2.118 296 E HA -0.225 4.136 4.350 0.018 0.000 0.195 296 E C 1.777 178.185 176.600 -0.320 0.000 0.992 296 E CA 1.077 57.332 56.400 -0.242 0.000 0.804 296 E CB -0.087 29.475 29.700 -0.230 0.000 0.741 296 E HN 0.190 nan 8.360 nan 0.000 0.458 297 E N -0.479 119.404 120.200 -0.529 0.000 2.435 297 E HA 0.029 4.390 4.350 0.018 0.000 0.195 297 E C 0.299 176.684 176.600 -0.357 0.000 1.029 297 E CA 0.289 56.369 56.400 -0.534 0.000 0.865 297 E CB 0.281 29.467 29.700 -0.857 0.000 0.833 297 E HN 0.052 nan 8.360 nan 0.000 0.510 298 M N 0.000 119.418 119.600 -0.303 0.000 2.572 298 M HA 0.000 4.491 4.480 0.018 0.000 0.227 298 M CA 0.000 55.181 55.300 -0.199 0.000 0.988 298 M CB 0.000 32.488 32.600 -0.186 0.000 1.302 298 M HN 0.000 nan 8.290 nan 0.000 0.411