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 1b16_1_A DATA FIRST_RESID 1 DATA SEQUENCE MDLTNKNVIF VAALGGIGLD TSRELVKRNL KNFVILDRVE NPTALAELKA DATA SEQUENCE INPKVNITFH TYDVTVPVAE SKKLLKKIFD QLKTVDILIN GAGILDDHQI DATA SEQUENCE ERTIAINFTG LVNTTTAILD FWDKRKGGPG GIIANICSVT GFNAIHQVPV DATA SEQUENCE YSASKAAVVS FTNSLAKLAP ITGVTAYSIN PGITRTPLVH TFNSWLDVEP DATA SEQUENCE RVAELLLSHP TQTSEQCGQN FVKAIEANKN GAIWKLDLGT LEAIEWTKHW DATA SEQUENCE DSHI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.301 176.300 0.001 0.000 1.140 1 M CA 0.000 55.306 55.300 0.011 0.000 0.988 1 M CB 0.000 32.618 32.600 0.030 0.000 1.302 2 D N 4.238 124.639 120.400 0.002 0.000 2.359 2 D HA 0.396 5.051 4.640 0.024 0.000 0.230 2 D C 0.241 176.541 176.300 0.001 0.000 1.118 2 D CA -0.163 53.836 54.000 -0.003 0.000 0.844 2 D CB 0.802 41.600 40.800 -0.003 0.000 1.059 2 D HN 0.820 nan 8.370 nan 0.000 0.493 3 L N 2.412 123.632 121.223 -0.005 0.000 2.478 3 L HA 0.047 4.401 4.340 0.024 0.000 0.223 3 L C 0.876 177.744 176.870 -0.004 0.000 1.140 3 L CA 0.376 55.214 54.840 -0.003 0.000 0.842 3 L CB -0.326 41.723 42.059 -0.017 0.000 0.953 3 L HN 0.390 nan 8.230 nan 0.000 0.452 4 T N 1.216 115.766 114.554 -0.007 0.000 2.866 4 T HA -0.048 4.316 4.350 0.024 0.000 0.293 4 T C 0.718 175.420 174.700 0.003 0.000 1.005 4 T CA 0.431 62.528 62.100 -0.006 0.000 1.162 4 T CB -0.020 68.845 68.868 -0.006 0.000 0.968 4 T HN 0.451 nan 8.240 nan 0.000 0.530 5 N N 0.106 118.810 118.700 0.005 0.000 2.800 5 N HA -0.155 4.600 4.740 0.024 0.000 0.250 5 N C -0.349 175.173 175.510 0.020 0.000 1.078 5 N CA 0.615 53.673 53.050 0.012 0.000 0.804 5 N CB -0.384 38.109 38.487 0.010 0.000 1.135 5 N HN 0.378 nan 8.380 nan 0.000 0.565 6 K N 0.968 121.382 120.400 0.024 0.000 2.087 6 K HA 0.348 4.683 4.320 0.024 0.000 0.255 6 K C 0.061 176.691 176.600 0.051 0.000 0.988 6 K CA -0.398 55.912 56.287 0.037 0.000 0.915 6 K CB 0.521 33.045 32.500 0.041 0.000 1.043 6 K HN 0.069 nan 8.250 nan 0.000 0.457 7 N N 0.577 119.310 118.700 0.055 0.000 2.424 7 N HA 0.314 5.068 4.740 0.024 0.000 0.271 7 N C -1.044 174.516 175.510 0.082 0.000 0.985 7 N CA -0.449 52.633 53.050 0.054 0.000 0.921 7 N CB 1.528 40.014 38.487 -0.001 0.000 1.149 7 N HN 0.092 nan 8.380 nan 0.000 0.492 8 V N 3.224 123.216 119.914 0.131 0.000 2.588 8 V HA 0.501 4.635 4.120 0.024 0.000 0.304 8 V C 0.048 176.215 176.094 0.123 0.000 1.042 8 V CA -0.736 61.669 62.300 0.174 0.000 0.877 8 V CB 1.920 33.911 31.823 0.280 0.000 0.996 8 V HN 0.485 nan 8.190 nan 0.000 0.425 9 I N 5.069 125.671 120.570 0.052 0.000 2.354 9 I HA 0.419 4.603 4.170 0.024 0.000 0.292 9 I C -1.123 175.048 176.117 0.091 0.000 0.989 9 I CA -0.335 60.952 61.300 -0.022 0.000 1.188 9 I CB 1.366 39.298 38.000 -0.114 0.000 1.342 9 I HN 0.461 nan 8.210 nan 0.000 0.457 10 F N 7.747 127.624 119.950 -0.123 0.000 2.434 10 F HA 0.438 4.977 4.527 0.019 0.000 0.355 10 F C -0.451 175.324 175.800 -0.043 0.000 1.115 10 F CA -1.207 56.776 58.000 -0.028 0.000 1.010 10 F CB 1.126 40.144 39.000 0.031 0.000 1.234 10 F HN -0.009 nan 8.300 nan 0.000 0.439 11 V N 6.337 126.500 119.914 0.416 0.000 2.508 11 V HA 0.475 4.609 4.120 0.024 0.000 0.281 11 V C 0.731 177.014 176.094 0.315 0.000 1.041 11 V CA 0.252 62.728 62.300 0.294 0.000 1.016 11 V CB 0.553 32.556 31.823 0.300 0.000 0.984 11 V HN 1.101 nan 8.190 nan 0.000 0.478 12 A N 4.315 127.206 122.820 0.119 0.000 2.971 12 A HA -0.088 4.247 4.320 0.024 0.000 0.280 12 A C 1.419 178.846 177.584 -0.262 0.000 1.430 12 A CA 0.682 52.737 52.037 0.030 0.000 0.749 12 A CB -1.631 17.447 19.000 0.129 0.000 1.038 12 A HN 1.829 nan 8.150 nan 0.000 0.510 13 A N -1.006 121.477 122.820 -0.561 0.000 2.167 13 A HA 0.424 4.758 4.320 0.024 0.000 0.214 13 A C 1.488 178.804 177.584 -0.446 0.000 1.151 13 A CA 1.446 52.824 52.037 -1.098 0.000 0.735 13 A CB -0.202 18.287 19.000 -0.852 0.000 0.802 13 A HN 1.134 nan 8.150 nan 0.000 0.467 14 L N -1.019 120.086 121.223 -0.196 0.000 2.808 14 L HA 0.255 4.610 4.340 0.024 0.000 0.246 14 L C 1.475 178.319 176.870 -0.043 0.000 1.153 14 L CA -0.186 54.604 54.840 -0.083 0.000 0.956 14 L CB 0.095 42.136 42.059 -0.029 0.000 1.270 14 L HN 0.362 nan 8.230 nan 0.000 0.528 15 G N -0.343 108.434 108.800 -0.038 0.000 2.516 15 G HA2 0.311 4.285 3.960 0.024 0.000 0.276 15 G HA3 0.311 4.285 3.960 0.024 0.000 0.276 15 G C 1.026 175.939 174.900 0.022 0.000 1.390 15 G CA 0.251 45.356 45.100 0.008 0.000 1.050 15 G HN 0.154 nan 8.290 nan 0.000 0.519 16 G N -0.644 108.183 108.800 0.045 0.000 2.453 16 G HA2 -0.165 3.809 3.960 0.024 0.000 0.215 16 G HA3 -0.165 3.809 3.960 0.024 0.000 0.215 16 G C 1.726 176.671 174.900 0.075 0.000 1.201 16 G CA 0.966 46.100 45.100 0.057 0.000 0.784 16 G HN 0.454 nan 8.290 nan 0.000 0.545 17 I N 1.286 121.921 120.570 0.108 0.000 2.252 17 I HA -0.053 4.131 4.170 0.024 0.000 0.245 17 I C 3.111 179.337 176.117 0.182 0.000 1.102 17 I CA 0.897 62.299 61.300 0.170 0.000 1.385 17 I CB -0.526 37.613 38.000 0.232 0.000 1.064 17 I HN 0.265 nan 8.210 nan 0.000 0.414 18 G N 1.233 110.117 108.800 0.140 0.000 2.514 18 G HA2 -0.311 3.664 3.960 0.024 0.000 0.217 18 G HA3 -0.311 3.664 3.960 0.024 0.000 0.217 18 G C 1.621 176.491 174.900 -0.051 0.000 1.198 18 G CA 1.024 46.121 45.100 -0.005 0.000 0.780 18 G HN 0.273 nan 8.290 nan 0.000 0.565 19 L N 0.518 121.724 121.223 -0.029 0.000 2.109 19 L HA 0.076 4.431 4.340 0.024 0.000 0.207 19 L C 2.064 178.945 176.870 0.018 0.000 1.086 19 L CA 1.884 56.716 54.840 -0.013 0.000 0.760 19 L CB -0.407 41.648 42.059 -0.006 0.000 0.910 19 L HN 0.106 nan 8.230 nan 0.000 0.437 20 D N -1.218 119.205 120.400 0.037 0.000 2.178 20 D HA -0.135 4.519 4.640 0.024 0.000 0.202 20 D C 1.889 178.207 176.300 0.030 0.000 0.974 20 D CA 1.638 55.661 54.000 0.038 0.000 0.841 20 D CB 0.190 41.024 40.800 0.057 0.000 0.953 20 D HN 0.379 nan 8.370 nan 0.000 0.478 21 T N 0.156 114.737 114.554 0.044 0.000 2.777 21 T HA -0.091 4.274 4.350 0.024 0.000 0.266 21 T C 2.198 176.888 174.700 -0.017 0.000 1.040 21 T CA 1.072 63.152 62.100 -0.033 0.000 1.141 21 T CB -0.138 68.625 68.868 -0.176 0.000 0.868 21 T HN 0.016 nan 8.240 nan 0.000 0.444 22 S N 1.152 116.893 115.700 0.068 0.000 2.368 22 S HA -0.082 4.403 4.470 0.024 0.000 0.225 22 S C 2.181 176.713 174.600 -0.114 0.000 1.030 22 S CA 0.956 59.162 58.200 0.011 0.000 0.999 22 S CB -0.208 63.093 63.200 0.170 0.000 0.844 22 S HN 0.452 nan 8.310 nan 0.000 0.459 23 R N 1.057 121.529 120.500 -0.047 0.000 2.083 23 R HA -0.080 4.274 4.340 0.024 0.000 0.237 23 R C 2.304 178.555 176.300 -0.082 0.000 1.137 23 R CA 1.292 57.359 56.100 -0.054 0.000 0.951 23 R CB -0.268 30.019 30.300 -0.021 0.000 0.851 23 R HN 0.337 nan 8.270 nan 0.000 0.434 24 E N 0.780 120.933 120.200 -0.078 0.000 2.072 24 E HA -0.130 4.235 4.350 0.024 0.000 0.191 24 E C 2.173 178.695 176.600 -0.129 0.000 0.985 24 E CA 0.885 57.235 56.400 -0.083 0.000 0.801 24 E CB -0.133 29.532 29.700 -0.058 0.000 0.750 24 E HN 0.338 nan 8.360 nan 0.000 0.452 25 L N 0.773 121.879 121.223 -0.195 0.000 2.012 25 L HA -0.174 4.181 4.340 0.024 0.000 0.210 25 L C 2.635 179.328 176.870 -0.295 0.000 1.073 25 L CA 1.359 56.035 54.840 -0.273 0.000 0.748 25 L CB -0.669 41.138 42.059 -0.420 0.000 0.891 25 L HN 0.084 nan 8.230 nan 0.000 0.431 26 V N -3.256 116.460 119.914 -0.331 0.000 2.809 26 V HA -0.176 3.959 4.120 0.024 0.000 0.256 26 V C 2.130 178.145 176.094 -0.131 0.000 1.080 26 V CA 1.260 63.414 62.300 -0.244 0.000 1.102 26 V CB -0.755 30.950 31.823 -0.196 0.000 0.705 26 V HN 0.386 nan 8.190 nan 0.000 0.475 27 K N 0.266 120.600 120.400 -0.109 0.000 2.362 27 K HA 0.027 4.361 4.320 0.024 0.000 0.200 27 K C 1.908 178.469 176.600 -0.065 0.000 1.046 27 K CA 0.774 57.019 56.287 -0.071 0.000 0.952 27 K CB -0.144 32.322 32.500 -0.058 0.000 0.753 27 K HN 0.363 nan 8.250 nan 0.000 0.466 28 R N 0.998 121.450 120.500 -0.080 0.000 2.313 28 R HA 0.076 4.431 4.340 0.024 0.000 0.199 28 R C -0.137 176.132 176.300 -0.052 0.000 0.958 28 R CA 0.098 56.160 56.100 -0.063 0.000 1.047 28 R CB -0.637 29.622 30.300 -0.068 0.000 0.955 28 R HN 0.229 nan 8.270 nan 0.000 0.481 29 N N 0.788 119.455 118.700 -0.054 0.000 2.783 29 N HA -0.162 4.592 4.740 0.024 0.000 0.247 29 N C -0.373 175.123 175.510 -0.023 0.000 1.089 29 N CA 0.441 53.471 53.050 -0.033 0.000 0.690 29 N CB -1.706 36.768 38.487 -0.022 0.000 0.991 29 N HN 0.259 nan 8.380 nan 0.000 0.552 30 L N 0.431 121.634 121.223 -0.034 0.000 2.516 30 L HA -0.061 4.294 4.340 0.024 0.000 0.288 30 L C 1.971 178.852 176.870 0.019 0.000 1.246 30 L CA 0.724 55.562 54.840 -0.003 0.000 0.844 30 L CB 0.384 42.442 42.059 -0.001 0.000 1.106 30 L HN 0.237 nan 8.230 nan 0.000 0.509 31 K N 1.528 121.947 120.400 0.032 0.000 2.005 31 K HA 0.024 4.359 4.320 0.024 0.000 0.206 31 K C 0.239 176.871 176.600 0.052 0.000 1.044 31 K CA 0.873 57.180 56.287 0.033 0.000 0.942 31 K CB 0.303 32.819 32.500 0.025 0.000 0.727 31 K HN 0.614 nan 8.250 nan 0.000 0.439 32 N N -0.060 118.682 118.700 0.070 0.000 2.296 32 N HA 0.145 4.899 4.740 0.024 0.000 0.294 32 N C -1.880 173.742 175.510 0.188 0.000 1.033 32 N CA -0.451 52.655 53.050 0.093 0.000 0.839 32 N CB 1.695 40.205 38.487 0.038 0.000 1.395 32 N HN -0.011 nan 8.380 nan 0.000 0.479 33 F N 2.748 122.706 119.950 0.014 0.000 2.434 33 F HA 0.382 4.922 4.527 0.022 0.000 0.355 33 F C -1.007 174.816 175.800 0.039 0.000 1.115 33 F CA -0.873 57.148 58.000 0.034 0.000 1.010 33 F CB 0.792 39.819 39.000 0.044 0.000 1.234 33 F HN 0.071 nan 8.300 nan 0.000 0.439 34 V N 7.928 127.698 119.914 -0.240 0.000 2.333 34 V HA 0.354 4.488 4.120 0.024 0.000 0.274 34 V C 0.237 176.092 176.094 -0.399 0.000 1.028 34 V CA -0.592 61.563 62.300 -0.242 0.000 0.851 34 V CB 1.117 32.861 31.823 -0.132 0.000 1.000 34 V HN 0.546 nan 8.190 nan 0.000 0.456 35 I N 6.092 126.425 120.570 -0.394 0.000 2.315 35 I HA 0.325 4.510 4.170 0.024 0.000 0.291 35 I C -0.716 175.217 176.117 -0.307 0.000 1.006 35 I CA -0.398 60.693 61.300 -0.348 0.000 1.265 35 I CB 1.368 39.250 38.000 -0.197 0.000 1.387 35 I HN 0.349 nan 8.210 nan 0.000 0.475 36 L N 7.054 128.141 121.223 -0.227 0.000 2.294 36 L HA 0.532 4.886 4.340 0.024 0.000 0.283 36 L C -0.452 176.402 176.870 -0.028 0.000 1.015 36 L CA 0.126 54.840 54.840 -0.209 0.000 0.831 36 L CB 0.862 42.810 42.059 -0.185 0.000 1.217 36 L HN 0.481 nan 8.230 nan 0.000 0.420 37 D N 0.574 120.943 120.400 -0.052 0.000 2.596 37 D HA 0.312 4.967 4.640 0.024 0.000 0.262 37 D C 0.582 176.996 176.300 0.191 0.000 1.210 37 D CA -0.611 53.476 54.000 0.145 0.000 0.873 37 D CB 2.337 43.271 40.800 0.223 0.000 1.408 37 D HN 0.302 nan 8.370 nan 0.000 0.441 38 R N 0.083 120.669 120.500 0.144 0.000 2.090 38 R HA 0.089 4.443 4.340 0.024 0.000 0.228 38 R C 0.009 176.403 176.300 0.157 0.000 1.110 38 R CA 0.961 57.123 56.100 0.103 0.000 0.973 38 R CB 0.281 30.608 30.300 0.046 0.000 0.869 38 R HN 0.206 nan 8.270 nan 0.000 0.440 39 V N 0.904 120.926 119.914 0.180 0.000 2.638 39 V HA 0.192 4.327 4.120 0.024 0.000 0.306 39 V C -0.671 175.463 176.094 0.068 0.000 1.052 39 V CA -0.994 61.381 62.300 0.125 0.000 0.885 39 V CB 1.738 33.586 31.823 0.042 0.000 0.999 39 V HN 0.171 nan 8.190 nan 0.000 0.424 40 E N 3.229 123.353 120.200 -0.128 0.000 2.373 40 E HA 0.125 4.489 4.350 0.024 0.000 0.267 40 E C -0.453 175.908 176.600 -0.398 0.000 1.032 40 E CA -0.147 55.814 56.400 -0.730 0.000 0.889 40 E CB 0.587 29.765 29.700 -0.871 0.000 0.984 40 E HN 0.656 nan 8.360 nan 0.000 0.425 41 N N 5.034 123.487 118.700 -0.413 0.000 2.573 41 N HA 0.238 4.992 4.740 0.024 0.000 0.262 41 N C -2.410 172.973 175.510 -0.212 0.000 1.029 41 N CA -2.118 50.799 53.050 -0.221 0.000 0.882 41 N CB 1.563 39.969 38.487 -0.134 0.000 1.204 41 N HN 0.238 nan 8.380 nan 0.000 0.519 42 P HA 0.003 nan 4.420 nan 0.000 0.221 42 P C 1.001 178.246 177.300 -0.091 0.000 1.150 42 P CA 1.063 64.079 63.100 -0.140 0.000 0.800 42 P CB 0.442 32.072 31.700 -0.116 0.000 0.787 43 T N -0.290 114.219 114.554 -0.074 0.000 2.708 43 T HA -0.169 4.195 4.350 0.024 0.000 0.266 43 T C 1.925 176.600 174.700 -0.042 0.000 1.037 43 T CA 1.771 63.841 62.100 -0.049 0.000 1.146 43 T CB -1.000 67.844 68.868 -0.039 0.000 0.865 43 T HN 0.043 nan 8.240 nan 0.000 0.435 44 A N 1.179 123.970 122.820 -0.048 0.000 1.902 44 A HA 0.031 4.365 4.320 0.024 0.000 0.217 44 A C 2.347 179.920 177.584 -0.018 0.000 1.181 44 A CA 1.152 53.170 52.037 -0.031 0.000 0.623 44 A CB -0.869 18.110 19.000 -0.036 0.000 0.818 44 A HN 0.469 nan 8.150 nan 0.000 0.443 45 L N -0.803 120.394 121.223 -0.043 0.000 2.046 45 L HA -0.213 4.142 4.340 0.024 0.000 0.208 45 L C 3.126 179.992 176.870 -0.008 0.000 1.077 45 L CA 1.115 55.942 54.840 -0.021 0.000 0.747 45 L CB -0.632 41.389 42.059 -0.062 0.000 0.896 45 L HN 0.445 nan 8.230 nan 0.000 0.432 46 A N -0.264 122.542 122.820 -0.023 0.000 1.908 46 A HA -0.278 4.056 4.320 0.024 0.000 0.218 46 A C 2.272 179.853 177.584 -0.006 0.000 1.181 46 A CA 1.992 54.020 52.037 -0.015 0.000 0.627 46 A CB -0.553 18.433 19.000 -0.023 0.000 0.818 46 A HN 0.490 nan 8.150 nan 0.000 0.445 47 E N -0.224 119.973 120.200 -0.006 0.000 2.051 47 E HA -0.169 4.195 4.350 0.024 0.000 0.192 47 E C 1.963 178.567 176.600 0.006 0.000 0.991 47 E CA 1.194 57.593 56.400 -0.002 0.000 0.799 47 E CB -0.199 29.499 29.700 -0.003 0.000 0.748 47 E HN 0.644 nan 8.360 nan 0.000 0.449 48 L N 0.416 121.650 121.223 0.020 0.000 2.056 48 L HA -0.173 4.182 4.340 0.024 0.000 0.207 48 L C 2.559 179.445 176.870 0.026 0.000 1.078 48 L CA 1.246 56.105 54.840 0.032 0.000 0.749 48 L CB -0.270 41.841 42.059 0.086 0.000 0.901 48 L HN 0.054 nan 8.230 nan 0.000 0.433 49 K N 0.075 120.492 120.400 0.029 0.000 2.097 49 K HA -0.110 4.225 4.320 0.024 0.000 0.205 49 K C 2.215 178.820 176.600 0.008 0.000 1.050 49 K CA 1.249 57.550 56.287 0.022 0.000 0.938 49 K CB -0.229 32.282 32.500 0.019 0.000 0.718 49 K HN 0.269 nan 8.250 nan 0.000 0.442 50 A N 1.316 124.138 122.820 0.003 0.000 1.969 50 A HA -0.115 4.220 4.320 0.024 0.000 0.218 50 A C 2.075 179.656 177.584 -0.004 0.000 1.169 50 A CA 1.121 53.158 52.037 -0.001 0.000 0.635 50 A CB -0.510 18.488 19.000 -0.003 0.000 0.810 50 A HN 0.163 nan 8.150 nan 0.000 0.445 51 I N -0.820 119.747 120.570 -0.006 0.000 2.226 51 I HA -0.149 4.036 4.170 0.024 0.000 0.245 51 I C 0.640 176.748 176.117 -0.016 0.000 1.100 51 I CA 1.089 62.381 61.300 -0.013 0.000 1.374 51 I CB -0.040 37.948 38.000 -0.020 0.000 1.057 51 I HN 0.314 nan 8.210 nan 0.000 0.413 52 N N -0.372 118.320 118.700 -0.013 0.000 2.621 52 N HA 0.185 4.939 4.740 0.024 0.000 0.271 52 N C -2.242 173.267 175.510 -0.002 0.000 1.181 52 N CA -1.464 51.578 53.050 -0.013 0.000 0.805 52 N CB 1.321 39.793 38.487 -0.026 0.000 1.351 52 N HN -0.238 nan 8.380 nan 0.000 0.539 53 P HA -0.028 nan 4.420 nan 0.000 0.225 53 P C 0.788 178.093 177.300 0.008 0.000 1.148 53 P CA 1.005 64.109 63.100 0.006 0.000 0.779 53 P CB 0.467 32.168 31.700 0.002 0.000 0.780 54 K N -0.803 119.600 120.400 0.005 0.000 2.217 54 K HA 0.031 4.366 4.320 0.024 0.000 0.202 54 K C 0.542 177.150 176.600 0.014 0.000 1.051 54 K CA 0.524 56.814 56.287 0.006 0.000 0.952 54 K CB -0.262 32.239 32.500 0.001 0.000 0.736 54 K HN 0.061 nan 8.250 nan 0.000 0.453 55 V N 2.934 122.858 119.914 0.017 0.000 2.614 55 V HA -0.017 4.117 4.120 0.024 0.000 0.291 55 V C 0.172 176.299 176.094 0.055 0.000 1.049 55 V CA -0.605 61.717 62.300 0.036 0.000 1.038 55 V CB 0.834 32.677 31.823 0.033 0.000 0.980 55 V HN 0.201 nan 8.190 nan 0.000 0.481 56 N N 4.971 123.708 118.700 0.061 0.000 2.415 56 N HA 0.271 5.025 4.740 0.024 0.000 0.250 56 N C -0.726 174.838 175.510 0.091 0.000 1.127 56 N CA 0.007 53.092 53.050 0.058 0.000 0.945 56 N CB 0.094 38.605 38.487 0.039 0.000 1.196 56 N HN 0.603 nan 8.380 nan 0.000 0.499 57 I N 2.746 123.371 120.570 0.093 0.000 2.321 57 I HA 0.256 4.440 4.170 0.024 0.000 0.291 57 I C 0.334 176.482 176.117 0.051 0.000 0.998 57 I CA -0.575 60.800 61.300 0.125 0.000 1.227 57 I CB 1.234 39.336 38.000 0.170 0.000 1.368 57 I HN 0.466 nan 8.210 nan 0.000 0.466 58 T N 2.620 117.177 114.554 0.005 0.000 2.924 58 T HA 0.647 5.011 4.350 0.024 0.000 0.291 58 T C -0.877 173.787 174.700 -0.059 0.000 1.045 58 T CA -0.766 61.308 62.100 -0.043 0.000 1.015 58 T CB 2.431 71.252 68.868 -0.078 0.000 1.103 58 T HN 0.280 nan 8.240 nan 0.000 0.496 59 F N 1.448 121.231 119.950 -0.278 0.000 2.547 59 F HA 0.570 5.111 4.527 0.022 0.000 0.316 59 F C -0.866 174.672 175.800 -0.436 0.000 1.121 59 F CA -0.683 57.167 58.000 -0.249 0.000 0.911 59 F CB 1.599 40.502 39.000 -0.161 0.000 1.179 59 F HN 0.713 nan 8.300 nan 0.000 0.443 60 H N 3.380 121.848 119.070 -1.003 0.000 2.589 60 H HA 0.243 4.813 4.556 0.023 0.000 0.351 60 H C -0.536 174.202 175.328 -0.983 0.000 1.074 60 H CA -0.837 54.783 56.048 -0.713 0.000 1.203 60 H CB 2.015 31.539 29.762 -0.396 0.000 1.558 60 H HN 0.495 nan 8.280 nan 0.000 0.522 61 T N 3.125 117.489 114.554 -0.316 0.000 2.902 61 T HA 0.034 4.398 4.350 0.024 0.000 0.301 61 T C -0.536 174.201 174.700 0.062 0.000 1.012 61 T CA 0.686 62.769 62.100 -0.029 0.000 1.151 61 T CB -0.304 68.652 68.868 0.146 0.000 0.946 61 T HN 0.377 nan 8.240 nan 0.000 0.542 62 Y N 2.514 122.762 120.300 -0.088 0.000 2.399 62 Y HA 0.338 4.902 4.550 0.023 0.000 0.327 62 Y C -1.614 174.274 175.900 -0.021 0.000 1.111 62 Y CA -1.668 56.393 58.100 -0.066 0.000 1.047 62 Y CB 1.542 39.940 38.460 -0.104 0.000 1.259 62 Y HN 0.556 nan 8.280 nan 0.000 0.434 63 D N 4.764 124.922 120.400 -0.403 0.000 2.344 63 D HA 0.250 4.904 4.640 0.024 0.000 0.239 63 D C 0.899 176.801 176.300 -0.665 0.000 1.064 63 D CA -0.197 53.570 54.000 -0.388 0.000 0.829 63 D CB 2.039 42.734 40.800 -0.176 0.000 1.129 63 D HN 0.519 nan 8.370 nan 0.000 0.506 64 V N 2.093 121.662 119.914 -0.574 0.000 3.241 64 V HA -0.084 4.050 4.120 0.024 0.000 0.269 64 V C 1.582 177.524 176.094 -0.252 0.000 1.151 64 V CA 1.867 63.883 62.300 -0.474 0.000 1.158 64 V CB -1.344 30.354 31.823 -0.208 0.000 0.764 64 V HN 0.659 nan 8.190 nan 0.000 0.508 65 T N -0.835 113.598 114.554 -0.202 0.000 3.129 65 T HA 0.217 4.582 4.350 0.024 0.000 0.251 65 T C 0.693 175.330 174.700 -0.106 0.000 1.117 65 T CA 0.454 62.480 62.100 -0.122 0.000 1.034 65 T CB -0.566 68.252 68.868 -0.084 0.000 0.968 65 T HN 0.859 nan 8.240 nan 0.000 0.526 66 V N -0.506 119.330 119.914 -0.130 0.000 3.051 66 V HA 0.474 4.608 4.120 0.024 0.000 0.306 66 V C -2.485 173.581 176.094 -0.046 0.000 1.083 66 V CA -2.192 60.064 62.300 -0.073 0.000 1.104 66 V CB -0.273 31.518 31.823 -0.054 0.000 1.027 66 V HN 0.029 nan 8.190 nan 0.000 0.483 67 P HA 0.141 nan 4.420 nan 0.000 0.270 67 P C 0.844 178.144 177.300 0.001 0.000 1.223 67 P CA -0.089 62.999 63.100 -0.019 0.000 0.785 67 P CB 0.884 32.575 31.700 -0.014 0.000 0.923 68 V N 2.081 121.992 119.914 -0.005 0.000 2.469 68 V HA -0.291 3.844 4.120 0.024 0.000 0.251 68 V C 2.041 178.147 176.094 0.021 0.000 1.064 68 V CA 2.722 65.029 62.300 0.011 0.000 1.066 68 V CB -1.311 30.507 31.823 -0.008 0.000 0.667 68 V HN 0.667 nan 8.190 nan 0.000 0.461 69 A N -0.832 121.994 122.820 0.010 0.000 1.933 69 A HA -0.237 4.097 4.320 0.024 0.000 0.218 69 A C 2.075 179.677 177.584 0.032 0.000 1.175 69 A CA 1.899 53.945 52.037 0.015 0.000 0.628 69 A CB -0.500 18.503 19.000 0.005 0.000 0.814 69 A HN 0.704 nan 8.150 nan 0.000 0.444 70 E N -0.218 120.004 120.200 0.037 0.000 2.106 70 E HA -0.097 4.268 4.350 0.024 0.000 0.192 70 E C 2.269 178.920 176.600 0.086 0.000 0.984 70 E CA 1.162 57.593 56.400 0.052 0.000 0.806 70 E CB -0.130 29.600 29.700 0.050 0.000 0.750 70 E HN 0.590 nan 8.360 nan 0.000 0.458 71 S N 1.067 116.840 115.700 0.122 0.000 2.368 71 S HA -0.141 4.343 4.470 0.024 0.000 0.225 71 S C 1.779 176.417 174.600 0.063 0.000 1.030 71 S CA 1.049 59.336 58.200 0.146 0.000 0.999 71 S CB -0.080 63.238 63.200 0.197 0.000 0.844 71 S HN 0.185 nan 8.310 nan 0.000 0.459 72 K N 1.233 121.684 120.400 0.086 0.000 2.063 72 K HA -0.130 4.204 4.320 0.024 0.000 0.208 72 K C 2.236 178.913 176.600 0.130 0.000 1.048 72 K CA 1.225 57.606 56.287 0.156 0.000 0.928 72 K CB -0.150 32.406 32.500 0.094 0.000 0.713 72 K HN 0.241 nan 8.250 nan 0.000 0.442 73 K N 1.037 121.471 120.400 0.056 0.000 2.026 73 K HA -0.180 4.154 4.320 0.024 0.000 0.208 73 K C 2.156 178.722 176.600 -0.057 0.000 1.048 73 K CA 1.110 57.406 56.287 0.015 0.000 0.929 73 K CB -0.096 32.411 32.500 0.013 0.000 0.713 73 K HN 0.006 nan 8.250 nan 0.000 0.439 74 L N 1.381 122.551 121.223 -0.088 0.000 2.027 74 L HA -0.092 4.262 4.340 0.024 0.000 0.206 74 L C 1.941 178.633 176.870 -0.297 0.000 1.074 74 L CA 1.512 56.231 54.840 -0.202 0.000 0.745 74 L CB -0.386 41.535 42.059 -0.230 0.000 0.898 74 L HN 0.222 nan 8.230 nan 0.000 0.433 75 L N -0.400 120.660 121.223 -0.271 0.000 2.083 75 L HA -0.221 4.133 4.340 0.024 0.000 0.209 75 L C 2.637 179.146 176.870 -0.602 0.000 1.083 75 L CA 1.534 56.167 54.840 -0.345 0.000 0.752 75 L CB -0.664 41.269 42.059 -0.209 0.000 0.899 75 L HN 0.344 nan 8.230 nan 0.000 0.433 76 K N 0.921 120.939 120.400 -0.637 0.000 2.032 76 K HA -0.280 4.055 4.320 0.024 0.000 0.209 76 K C 2.246 178.656 176.600 -0.318 0.000 1.048 76 K CA 1.849 57.760 56.287 -0.626 0.000 0.927 76 K CB -0.026 32.418 32.500 -0.093 0.000 0.712 76 K HN 0.104 nan 8.250 nan 0.000 0.441 77 K N 0.545 120.811 120.400 -0.223 0.000 2.097 77 K HA -0.090 4.245 4.320 0.024 0.000 0.205 77 K C 2.045 178.537 176.600 -0.179 0.000 1.050 77 K CA 1.320 57.512 56.287 -0.159 0.000 0.938 77 K CB -0.055 32.364 32.500 -0.135 0.000 0.718 77 K HN 0.167 nan 8.250 nan 0.000 0.442 78 I N 0.198 120.609 120.570 -0.266 0.000 2.179 78 I HA -0.250 3.934 4.170 0.024 0.000 0.242 78 I C 1.849 177.815 176.117 -0.251 0.000 1.088 78 I CA 1.175 62.310 61.300 -0.274 0.000 1.357 78 I CB -0.262 37.509 38.000 -0.381 0.000 1.051 78 I HN 0.089 nan 8.210 nan 0.000 0.409 79 F N 1.095 120.822 119.950 -0.373 0.000 2.126 79 F HA -0.273 4.269 4.527 0.023 0.000 0.299 79 F C 2.256 177.949 175.800 -0.177 0.000 1.096 79 F CA 2.024 59.845 58.000 -0.298 0.000 1.255 79 F CB -0.523 38.204 39.000 -0.454 0.000 0.997 79 F HN 0.125 nan 8.300 nan 0.000 0.479 80 D N -0.374 120.022 120.400 -0.006 0.000 2.097 80 D HA -0.177 4.478 4.640 0.024 0.000 0.195 80 D C 2.122 178.414 176.300 -0.012 0.000 0.989 80 D CA 1.489 55.490 54.000 0.001 0.000 0.827 80 D CB -0.127 40.663 40.800 -0.018 0.000 0.966 80 D HN 0.300 nan 8.370 nan 0.000 0.456 81 Q N -0.554 119.222 119.800 -0.040 0.000 2.050 81 Q HA -0.080 4.274 4.340 0.024 0.000 0.202 81 Q C 2.349 178.327 176.000 -0.036 0.000 0.980 81 Q CA 0.898 56.682 55.803 -0.032 0.000 0.840 81 Q CB -0.013 28.705 28.738 -0.034 0.000 0.898 81 Q HN 0.379 nan 8.270 nan 0.000 0.424 82 L N -0.459 120.722 121.223 -0.071 0.000 2.375 82 L HA -0.017 4.337 4.340 0.024 0.000 0.215 82 L C 0.958 177.804 176.870 -0.040 0.000 1.108 82 L CA 0.509 55.304 54.840 -0.075 0.000 0.830 82 L CB 0.072 42.039 42.059 -0.154 0.000 0.959 82 L HN 0.250 nan 8.230 nan 0.000 0.457 83 K N -1.189 119.204 120.400 -0.011 0.000 6.211 83 K HA -0.208 4.127 4.320 0.024 0.000 0.464 83 K C 0.579 177.237 176.600 0.097 0.000 0.365 83 K CA 1.805 58.124 56.287 0.052 0.000 1.948 83 K CB -1.520 31.009 32.500 0.049 0.000 0.668 83 K HN 0.493 nan 8.250 nan 0.000 0.711 84 T N -0.639 113.934 114.554 0.032 0.000 2.893 84 T HA 0.700 5.065 4.350 0.024 0.000 0.291 84 T C -0.383 174.263 174.700 -0.091 0.000 1.028 84 T CA -0.866 61.279 62.100 0.074 0.000 0.995 84 T CB 2.709 71.640 68.868 0.105 0.000 1.051 84 T HN 0.026 nan 8.240 nan 0.000 0.470 85 V N 2.120 122.017 119.914 -0.029 0.000 2.588 85 V HA 0.372 4.507 4.120 0.024 0.000 0.304 85 V C 0.046 176.364 176.094 0.373 0.000 1.042 85 V CA -0.683 61.606 62.300 -0.019 0.000 0.877 85 V CB 1.975 33.513 31.823 -0.475 0.000 0.996 85 V HN 1.043 nan 8.190 nan 0.000 0.425 86 D N 2.993 123.540 120.400 0.245 0.000 2.259 86 D HA 0.251 4.906 4.640 0.024 0.000 0.216 86 D C 0.189 176.626 176.300 0.229 0.000 0.961 86 D CA 1.311 55.421 54.000 0.183 0.000 0.878 86 D CB 1.090 41.947 40.800 0.094 0.000 1.009 86 D HN 0.382 nan 8.370 nan 0.000 0.490 87 I N 0.949 121.706 120.570 0.311 0.000 2.656 87 I HA 0.218 4.402 4.170 0.024 0.000 0.292 87 I C -1.361 174.952 176.117 0.325 0.000 1.144 87 I CA -0.974 60.506 61.300 0.301 0.000 1.038 87 I CB 3.111 41.213 38.000 0.171 0.000 1.244 87 I HN -0.203 nan 8.210 nan 0.000 0.420 88 L N 7.305 128.746 121.223 0.364 0.000 2.313 88 L HA 0.659 5.013 4.340 0.024 0.000 0.283 88 L C -1.160 175.768 176.870 0.097 0.000 1.013 88 L CA -0.060 54.888 54.840 0.180 0.000 0.816 88 L CB 1.302 43.449 42.059 0.147 0.000 1.236 88 L HN 0.413 nan 8.230 nan 0.000 0.419 89 I N 5.057 125.640 120.570 0.023 0.000 2.362 89 I HA 0.375 4.559 4.170 0.024 0.000 0.289 89 I C -0.469 175.708 176.117 0.100 0.000 0.994 89 I CA -0.526 60.739 61.300 -0.058 0.000 1.158 89 I CB 1.260 38.937 38.000 -0.538 0.000 1.315 89 I HN 0.550 nan 8.210 nan 0.000 0.451 90 N N 5.391 124.173 118.700 0.137 0.000 2.527 90 N HA 0.273 5.027 4.740 0.024 0.000 0.236 90 N C 0.613 176.269 175.510 0.242 0.000 0.999 90 N CA -0.028 53.140 53.050 0.197 0.000 0.935 90 N CB 1.940 40.525 38.487 0.163 0.000 1.132 90 N HN 0.887 nan 8.380 nan 0.000 0.511 91 G N 0.013 109.015 108.800 0.337 0.000 3.228 91 G HA2 0.224 4.198 3.960 0.024 0.000 0.245 91 G HA3 0.224 4.198 3.960 0.024 0.000 0.245 91 G C 0.455 175.503 174.900 0.246 0.000 1.051 91 G CA -0.110 45.213 45.100 0.371 0.000 0.809 91 G HN 0.590 nan 8.290 nan 0.000 0.531 92 A N 0.232 123.164 122.820 0.187 0.000 2.440 92 A HA 0.689 5.023 4.320 0.024 0.000 0.251 92 A C 0.564 178.212 177.584 0.106 0.000 1.089 92 A CA 0.531 52.644 52.037 0.126 0.000 0.779 92 A CB 0.455 19.507 19.000 0.087 0.000 1.022 92 A HN 1.021 nan 8.150 nan 0.000 0.492 93 G N 0.671 109.530 108.800 0.099 0.000 2.732 93 G HA2 0.578 4.552 3.960 0.024 0.000 0.296 93 G HA3 0.578 4.552 3.960 0.024 0.000 0.296 93 G C -0.867 174.096 174.900 0.104 0.000 1.448 93 G CA -0.204 44.962 45.100 0.110 0.000 0.911 93 G HN 1.431 nan 8.290 nan 0.000 0.528 94 I N -1.075 119.570 120.570 0.124 0.000 2.785 94 I HA 0.897 5.082 4.170 0.024 0.000 0.302 94 I C -1.494 174.696 176.117 0.121 0.000 1.069 94 I CA -1.552 59.802 61.300 0.089 0.000 1.045 94 I CB 2.501 40.542 38.000 0.067 0.000 1.236 94 I HN 0.435 nan 8.210 nan 0.000 0.429 95 L N 4.295 125.485 121.223 -0.054 0.000 2.388 95 L HA 0.655 5.009 4.340 0.024 0.000 0.267 95 L C -1.537 175.263 176.870 -0.118 0.000 0.995 95 L CA 0.384 55.061 54.840 -0.271 0.000 0.864 95 L CB 0.883 42.486 42.059 -0.761 0.000 1.216 95 L HN 0.776 nan 8.230 nan 0.000 0.430 96 D N 2.616 123.019 120.400 0.004 0.000 2.349 96 D HA 0.137 4.791 4.640 0.024 0.000 0.224 96 D C -0.448 175.922 176.300 0.116 0.000 1.323 96 D CA -0.099 53.932 54.000 0.051 0.000 0.917 96 D CB 0.838 41.668 40.800 0.050 0.000 1.524 96 D HN 0.468 nan 8.370 nan 0.000 0.505 97 D N 0.327 120.817 120.400 0.151 0.000 2.352 97 D HA 0.043 4.697 4.640 0.024 0.000 0.232 97 D C 1.269 177.802 176.300 0.389 0.000 1.055 97 D CA 0.437 54.599 54.000 0.271 0.000 0.891 97 D CB 0.027 41.026 40.800 0.333 0.000 0.897 97 D HN 0.584 nan 8.370 nan 0.000 0.529 98 H N -0.602 118.565 119.070 0.160 0.000 2.551 98 H HA 0.152 4.726 4.556 0.030 0.000 0.266 98 H C 0.336 175.729 175.328 0.108 0.000 0.977 98 H CA 0.268 56.387 56.048 0.118 0.000 1.163 98 H CB 0.520 30.327 29.762 0.076 0.000 1.381 98 H HN 0.069 nan 8.280 nan 0.000 0.581 99 Q N 1.072 121.010 119.800 0.230 0.000 2.721 99 Q HA 0.175 4.529 4.340 0.024 0.000 0.257 99 Q C 0.552 176.640 176.000 0.146 0.000 1.070 99 Q CA -0.254 55.642 55.803 0.155 0.000 0.910 99 Q CB 1.176 29.985 28.738 0.119 0.000 1.163 99 Q HN 0.457 nan 8.270 nan 0.000 0.501 100 I N 0.158 120.822 120.570 0.156 0.000 2.142 100 I HA -0.295 3.890 4.170 0.024 0.000 0.240 100 I C 1.655 177.831 176.117 0.099 0.000 1.078 100 I CA 1.340 62.727 61.300 0.145 0.000 1.343 100 I CB 0.238 38.337 38.000 0.165 0.000 1.046 100 I HN 0.452 nan 8.210 nan 0.000 0.405 101 E N 0.391 120.639 120.200 0.080 0.000 2.077 101 E HA -0.214 4.151 4.350 0.024 0.000 0.193 101 E C 2.237 178.863 176.600 0.044 0.000 0.989 101 E CA 1.052 57.484 56.400 0.052 0.000 0.800 101 E CB -0.156 29.567 29.700 0.039 0.000 0.746 101 E HN 0.225 nan 8.360 nan 0.000 0.452 102 R N -0.215 120.316 120.500 0.052 0.000 2.090 102 R HA -0.075 4.279 4.340 0.024 0.000 0.228 102 R C 1.957 178.288 176.300 0.052 0.000 1.110 102 R CA 1.591 57.716 56.100 0.042 0.000 0.973 102 R CB -0.190 30.137 30.300 0.045 0.000 0.869 102 R HN 0.134 nan 8.270 nan 0.000 0.440 103 T N 1.125 115.725 114.554 0.077 0.000 2.684 103 T HA -0.142 4.222 4.350 0.024 0.000 0.267 103 T C 1.741 176.484 174.700 0.071 0.000 1.036 103 T CA 1.658 63.814 62.100 0.092 0.000 1.148 103 T CB -0.106 68.837 68.868 0.125 0.000 0.863 103 T HN 0.205 nan 8.240 nan 0.000 0.436 104 I N 0.983 121.594 120.570 0.068 0.000 2.353 104 I HA -0.104 4.081 4.170 0.024 0.000 0.248 104 I C 2.861 179.003 176.117 0.042 0.000 1.119 104 I CA 0.892 62.242 61.300 0.083 0.000 1.417 104 I CB -0.419 37.632 38.000 0.084 0.000 1.078 104 I HN 0.184 nan 8.210 nan 0.000 0.421 105 A N 0.955 123.778 122.820 0.006 0.000 1.898 105 A HA -0.131 4.203 4.320 0.024 0.000 0.216 105 A C 2.274 179.840 177.584 -0.030 0.000 1.181 105 A CA 1.472 53.487 52.037 -0.037 0.000 0.620 105 A CB -0.604 18.376 19.000 -0.033 0.000 0.819 105 A HN 0.364 nan 8.150 nan 0.000 0.442 106 I N -0.563 120.008 120.570 0.001 0.000 2.339 106 I HA -0.129 4.055 4.170 0.024 0.000 0.245 106 I C 1.796 177.927 176.117 0.024 0.000 1.096 106 I CA 0.935 62.236 61.300 0.002 0.000 1.408 106 I CB -0.274 37.736 38.000 0.018 0.000 1.092 106 I HN 0.227 nan 8.210 nan 0.000 0.423 107 N N -0.059 118.667 118.700 0.043 0.000 2.376 107 N HA -0.084 4.670 4.740 0.024 0.000 0.177 107 N C 1.265 176.827 175.510 0.087 0.000 1.024 107 N CA 1.049 54.120 53.050 0.035 0.000 0.893 107 N CB 0.080 38.547 38.487 -0.034 0.000 0.980 107 N HN 0.256 nan 8.380 nan 0.000 0.439 108 F N 0.564 120.454 119.950 -0.101 0.000 2.362 108 F HA 0.217 4.760 4.527 0.026 0.000 0.264 108 F C 1.895 177.596 175.800 -0.165 0.000 0.905 108 F CA 0.665 58.582 58.000 -0.138 0.000 1.142 108 F CB -0.610 38.314 39.000 -0.128 0.000 1.250 108 F HN -0.194 nan 8.300 nan 0.000 0.771 109 T N 0.696 115.083 114.554 -0.279 0.000 2.720 109 T HA -0.081 4.283 4.350 0.024 0.000 0.268 109 T C 2.095 176.660 174.700 -0.225 0.000 1.037 109 T CA 1.700 63.551 62.100 -0.416 0.000 1.144 109 T CB -1.188 67.492 68.868 -0.314 0.000 0.864 109 T HN 0.421 nan 8.240 nan 0.000 0.444 110 G N 1.144 109.873 108.800 -0.118 0.000 2.418 110 G HA2 -0.144 3.831 3.960 0.024 0.000 0.217 110 G HA3 -0.144 3.831 3.960 0.024 0.000 0.217 110 G C 1.533 176.416 174.900 -0.029 0.000 1.158 110 G CA 0.671 45.727 45.100 -0.073 0.000 0.771 110 G HN 0.478 nan 8.290 nan 0.000 0.545 111 L N 0.464 121.680 121.223 -0.012 0.000 2.056 111 L HA -0.045 4.310 4.340 0.024 0.000 0.207 111 L C 2.909 179.766 176.870 -0.022 0.000 1.078 111 L CA 0.995 55.856 54.840 0.035 0.000 0.749 111 L CB -0.188 41.913 42.059 0.069 0.000 0.901 111 L HN 0.102 nan 8.230 nan 0.000 0.433 112 V N 0.514 120.293 119.914 -0.226 0.000 2.332 112 V HA -0.291 3.843 4.120 0.024 0.000 0.248 112 V C 2.272 178.296 176.094 -0.117 0.000 1.055 112 V CA 2.017 64.073 62.300 -0.407 0.000 1.038 112 V CB -0.875 30.539 31.823 -0.682 0.000 0.651 112 V HN 0.530 nan 8.190 nan 0.000 0.450 113 N N -0.086 118.558 118.700 -0.093 0.000 2.216 113 N HA -0.107 4.647 4.740 0.024 0.000 0.183 113 N C 1.935 177.473 175.510 0.047 0.000 1.017 113 N CA 1.802 54.836 53.050 -0.027 0.000 0.861 113 N CB -0.521 37.940 38.487 -0.043 0.000 0.986 113 N HN 0.456 nan 8.380 nan 0.000 0.428 114 T N 0.254 114.860 114.554 0.087 0.000 2.777 114 T HA -0.073 4.292 4.350 0.024 0.000 0.266 114 T C 1.875 176.638 174.700 0.105 0.000 1.040 114 T CA 1.494 63.675 62.100 0.134 0.000 1.141 114 T CB -0.510 68.473 68.868 0.191 0.000 0.868 114 T HN 0.278 nan 8.240 nan 0.000 0.444 115 T N 1.999 116.638 114.554 0.140 0.000 2.684 115 T HA -0.136 4.228 4.350 0.024 0.000 0.267 115 T C 2.300 177.087 174.700 0.146 0.000 1.036 115 T CA 1.776 63.988 62.100 0.187 0.000 1.148 115 T CB -0.802 68.275 68.868 0.348 0.000 0.863 115 T HN 0.402 nan 8.240 nan 0.000 0.436 116 T N 2.051 116.681 114.554 0.126 0.000 2.684 116 T HA -0.069 4.295 4.350 0.024 0.000 0.267 116 T C 2.401 177.109 174.700 0.014 0.000 1.036 116 T CA 1.247 63.390 62.100 0.073 0.000 1.148 116 T CB -0.659 68.239 68.868 0.049 0.000 0.863 116 T HN 0.445 nan 8.240 nan 0.000 0.436 117 A N 1.072 123.903 122.820 0.018 0.000 1.883 117 A HA -0.057 4.277 4.320 0.024 0.000 0.217 117 A C 2.304 179.876 177.584 -0.020 0.000 1.186 117 A CA 1.487 53.526 52.037 0.002 0.000 0.624 117 A CB -0.872 18.162 19.000 0.057 0.000 0.822 117 A HN 0.542 nan 8.150 nan 0.000 0.444 118 I N -1.081 119.490 120.570 0.001 0.000 2.676 118 I HA -0.143 4.041 4.170 0.024 0.000 0.259 118 I C 1.822 177.868 176.117 -0.118 0.000 1.194 118 I CA 0.595 61.862 61.300 -0.056 0.000 1.473 118 I CB 0.015 37.896 38.000 -0.197 0.000 1.096 118 I HN 0.245 nan 8.210 nan 0.000 0.443 119 L N 0.662 121.863 121.223 -0.036 0.000 2.265 119 L HA -0.248 4.107 4.340 0.024 0.000 0.215 119 L C 1.721 178.473 176.870 -0.197 0.000 1.117 119 L CA 1.533 56.368 54.840 -0.009 0.000 0.782 119 L CB -0.772 41.306 42.059 0.033 0.000 0.914 119 L HN 0.212 nan 8.230 nan 0.000 0.441 120 D N -1.059 119.069 120.400 -0.454 0.000 2.149 120 D HA -0.195 4.460 4.640 0.024 0.000 0.198 120 D C 1.808 177.549 176.300 -0.932 0.000 0.990 120 D CA 1.505 55.034 54.000 -0.785 0.000 0.839 120 D CB -0.049 40.051 40.800 -1.167 0.000 0.948 120 D HN 0.341 nan 8.370 nan 0.000 0.460 121 F N -2.341 117.368 119.950 -0.401 0.000 2.714 121 F HA 0.162 4.703 4.527 0.023 0.000 0.294 121 F C 1.599 177.253 175.800 -0.243 0.000 1.120 121 F CA -0.264 57.377 58.000 -0.599 0.000 1.398 121 F CB -0.015 38.010 39.000 -1.624 0.000 1.120 121 F HN -0.006 nan 8.300 nan 0.000 0.589 122 W N 0.024 121.248 121.300 -0.128 0.000 2.792 122 W HA 0.195 4.869 4.660 0.022 0.000 0.262 122 W C 0.534 177.037 176.519 -0.026 0.000 1.212 122 W CA -0.140 57.201 57.345 -0.007 0.000 1.433 122 W CB -0.506 28.992 29.460 0.064 0.000 1.004 122 W HN -0.284 nan 8.180 nan 0.000 0.608 123 D N 2.154 122.647 120.400 0.155 0.000 2.531 123 D HA -0.085 4.569 4.640 0.024 0.000 0.239 123 D C 1.475 177.800 176.300 0.041 0.000 1.144 123 D CA 0.669 54.710 54.000 0.069 0.000 0.869 123 D CB 1.083 41.888 40.800 0.007 0.000 1.160 123 D HN 0.232 nan 8.370 nan 0.000 0.484 124 K N 3.676 124.092 120.400 0.026 0.000 2.365 124 K HA -0.083 4.252 4.320 0.024 0.000 0.199 124 K C 1.382 177.985 176.600 0.005 0.000 1.045 124 K CA 0.568 56.863 56.287 0.014 0.000 0.962 124 K CB 0.140 32.640 32.500 0.001 0.000 0.759 124 K HN 0.278 nan 8.250 nan 0.000 0.469 125 R N 1.035 121.533 120.500 -0.002 0.000 2.235 125 R HA 0.040 4.395 4.340 0.024 0.000 0.213 125 R C 1.262 177.553 176.300 -0.015 0.000 1.059 125 R CA 0.891 56.986 56.100 -0.009 0.000 0.997 125 R CB 0.028 30.321 30.300 -0.012 0.000 0.884 125 R HN 0.194 nan 8.270 nan 0.000 0.462 126 K N -0.438 119.950 120.400 -0.020 0.000 2.397 126 K HA 0.138 4.472 4.320 0.024 0.000 0.202 126 K C 0.477 177.068 176.600 -0.015 0.000 1.022 126 K CA 0.430 56.697 56.287 -0.032 0.000 1.141 126 K CB 1.245 33.703 32.500 -0.070 0.000 0.857 126 K HN 0.307 nan 8.250 nan 0.000 0.514 127 G N 1.002 109.803 108.800 0.003 0.000 2.141 127 G HA2 -0.225 3.749 3.960 0.024 0.000 0.242 127 G HA3 -0.225 3.749 3.960 0.024 0.000 0.242 127 G C 0.358 175.283 174.900 0.041 0.000 0.982 127 G CA -0.169 44.942 45.100 0.018 0.000 0.662 127 G HN 0.480 nan 8.290 nan 0.000 0.527 128 G N -0.274 108.558 108.800 0.052 0.000 2.547 128 G HA2 0.681 4.655 3.960 0.024 0.000 0.291 128 G HA3 0.681 4.655 3.960 0.024 0.000 0.291 128 G C -0.702 174.256 174.900 0.097 0.000 1.211 128 G CA -0.342 44.824 45.100 0.110 0.000 0.950 128 G HN 0.145 nan 8.290 nan 0.000 0.504 129 P HA 0.199 nan 4.420 nan 0.000 0.261 129 P C 0.902 178.161 177.300 -0.068 0.000 1.268 129 P CA 0.866 63.994 63.100 0.047 0.000 0.833 129 P CB 0.394 32.148 31.700 0.090 0.000 1.231 130 G N -0.613 108.127 108.800 -0.100 0.000 2.828 130 G HA2 0.203 4.177 3.960 0.024 0.000 0.463 130 G HA3 0.203 4.177 3.960 0.024 0.000 0.463 130 G C -0.234 174.140 174.900 -0.876 0.000 1.394 130 G CA -0.614 44.310 45.100 -0.292 0.000 0.862 130 G HN 0.636 nan 8.290 nan 0.000 0.540 131 G N -1.830 106.375 108.800 -0.991 0.000 2.427 131 G HA2 0.663 4.637 3.960 0.024 0.000 0.306 131 G HA3 0.663 4.637 3.960 0.024 0.000 0.306 131 G C -1.576 172.821 174.900 -0.838 0.000 1.280 131 G CA -0.184 43.946 45.100 -1.617 0.000 0.837 131 G HN 1.363 nan 8.290 nan 0.000 0.482 132 I N 0.457 120.630 120.570 -0.661 0.000 2.533 132 I HA 0.504 4.688 4.170 0.024 0.000 0.290 132 I C -0.773 175.375 176.117 0.052 0.000 1.056 132 I CA -0.621 60.585 61.300 -0.158 0.000 1.057 132 I CB 2.306 40.294 38.000 -0.021 0.000 1.240 132 I HN 0.267 nan 8.210 nan 0.000 0.423 133 I N 5.039 125.598 120.570 -0.018 0.000 2.436 133 I HA 0.608 4.792 4.170 0.024 0.000 0.289 133 I C -0.127 175.781 176.117 -0.348 0.000 1.010 133 I CA -0.631 60.663 61.300 -0.011 0.000 1.098 133 I CB 2.050 40.103 38.000 0.088 0.000 1.266 133 I HN 0.604 nan 8.210 nan 0.000 0.434 134 A N 5.877 128.531 122.820 -0.276 0.000 2.273 134 A HA 0.586 4.921 4.320 0.024 0.000 0.315 134 A C -0.750 176.789 177.584 -0.076 0.000 1.256 134 A CA -0.652 51.161 52.037 -0.372 0.000 0.851 134 A CB 0.287 19.237 19.000 -0.083 0.000 1.172 134 A HN 0.665 nan 8.150 nan 0.000 0.508 135 N N 2.153 120.816 118.700 -0.063 0.000 2.425 135 N HA 0.341 5.096 4.740 0.024 0.000 0.268 135 N C -0.540 174.990 175.510 0.034 0.000 0.991 135 N CA -0.208 52.864 53.050 0.037 0.000 0.931 135 N CB 1.383 39.907 38.487 0.061 0.000 1.130 135 N HN 0.602 nan 8.380 nan 0.000 0.493 136 I N 2.551 123.168 120.570 0.078 0.000 2.389 136 I HA 0.075 4.259 4.170 0.024 0.000 0.295 136 I C 0.854 176.984 176.117 0.021 0.000 1.117 136 I CA -0.324 61.003 61.300 0.044 0.000 1.317 136 I CB -0.139 37.952 38.000 0.152 0.000 1.431 136 I HN 0.416 nan 8.210 nan 0.000 0.521 137 C N 3.395 122.680 119.300 -0.025 0.000 3.170 137 C HA 0.609 5.083 4.460 0.024 0.000 0.098 137 C C 0.873 175.796 174.990 -0.111 0.000 2.338 137 C CA -0.072 58.903 59.018 -0.071 0.000 1.525 137 C CB 0.856 28.554 27.740 -0.070 0.000 2.361 137 C HN 0.816 nan 8.230 nan 0.000 0.310 138 S N -1.340 114.242 115.700 -0.196 0.000 2.715 138 S HA 0.168 4.653 4.470 0.024 0.000 0.290 138 S C 0.063 174.380 174.600 -0.473 0.000 1.008 138 S CA 0.092 58.160 58.200 -0.219 0.000 0.850 138 S CB 0.386 63.499 63.200 -0.144 0.000 1.059 138 S HN 1.169 nan 8.310 nan 0.000 0.455 139 V N 1.844 121.496 119.914 -0.436 0.000 2.720 139 V HA 0.000 4.134 4.120 0.024 0.000 0.256 139 V C 2.392 178.239 176.094 -0.412 0.000 1.082 139 V CA 2.448 64.368 62.300 -0.633 0.000 1.101 139 V CB -2.088 29.637 31.823 -0.163 0.000 0.693 139 V HN 1.193 nan 8.190 nan 0.000 0.479 140 T N -1.676 112.750 114.554 -0.213 0.000 3.007 140 T HA 0.035 4.399 4.350 0.024 0.000 0.270 140 T C 1.838 176.466 174.700 -0.120 0.000 1.107 140 T CA 1.263 63.311 62.100 -0.088 0.000 1.118 140 T CB -0.656 68.231 68.868 0.031 0.000 0.889 140 T HN 0.642 nan 8.240 nan 0.000 0.506 141 G N -0.097 108.561 108.800 -0.236 0.000 2.534 141 G HA2 0.133 4.107 3.960 0.024 0.000 0.217 141 G HA3 0.133 4.107 3.960 0.024 0.000 0.217 141 G C 0.912 175.895 174.900 0.138 0.000 1.128 141 G CA 0.168 45.200 45.100 -0.114 0.000 0.784 141 G HN 0.527 nan 8.290 nan 0.000 0.542 142 F N 0.669 120.692 119.950 0.122 0.000 2.220 142 F HA 0.271 4.820 4.527 0.037 0.000 0.290 142 F C 0.569 176.407 175.800 0.062 0.000 1.080 142 F CA -0.509 57.572 58.000 0.134 0.000 1.318 142 F CB -0.585 38.491 39.000 0.127 0.000 1.063 142 F HN -0.021 nan 8.300 nan 0.000 0.498 143 N N -0.770 118.057 118.700 0.212 0.000 2.519 143 N HA 0.539 5.293 4.740 0.024 0.000 0.291 143 N C -0.923 174.641 175.510 0.091 0.000 1.107 143 N CA -0.256 52.874 53.050 0.134 0.000 0.904 143 N CB 1.909 40.477 38.487 0.136 0.000 1.500 143 N HN 0.128 nan 8.380 nan 0.000 0.510 144 A N 1.783 124.655 122.820 0.088 0.000 2.406 144 A HA 0.368 4.703 4.320 0.024 0.000 0.243 144 A C 0.159 177.790 177.584 0.078 0.000 1.082 144 A CA -0.177 51.907 52.037 0.079 0.000 0.786 144 A CB 0.016 19.067 19.000 0.086 0.000 1.029 144 A HN 0.730 nan 8.150 nan 0.000 0.495 145 I N 3.152 123.754 120.570 0.053 0.000 2.329 145 I HA 0.060 4.244 4.170 0.024 0.000 0.295 145 I C 1.435 177.540 176.117 -0.019 0.000 1.109 145 I CA -0.136 61.151 61.300 -0.022 0.000 1.297 145 I CB 0.184 38.190 38.000 0.010 0.000 1.433 145 I HN 0.876 nan 8.210 nan 0.000 0.509 146 H N 4.434 123.544 119.070 0.067 0.000 2.546 146 H HA -0.070 4.512 4.556 0.042 0.000 0.277 146 H C 1.050 176.435 175.328 0.095 0.000 1.004 146 H CA 0.516 56.598 56.048 0.058 0.000 1.231 146 H CB -0.075 29.712 29.762 0.043 0.000 1.382 146 H HN 0.574 nan 8.280 nan 0.000 0.580 147 Q N 1.438 121.227 119.800 -0.019 0.000 2.369 147 Q HA 0.010 4.364 4.340 0.024 0.000 0.206 147 Q C 1.080 177.192 176.000 0.188 0.000 0.963 147 Q CA 1.044 56.915 55.803 0.112 0.000 0.894 147 Q CB 0.435 29.192 28.738 0.033 0.000 0.965 147 Q HN 0.498 nan 8.270 nan 0.000 0.475 148 V N -2.795 117.216 119.914 0.161 0.000 2.271 148 V HA 0.321 4.456 4.120 0.024 0.000 0.259 148 V C -2.240 173.934 176.094 0.135 0.000 1.030 148 V CA -1.553 60.860 62.300 0.189 0.000 0.957 148 V CB 0.737 32.666 31.823 0.177 0.000 1.186 148 V HN -0.031 nan 8.190 nan 0.000 0.471 149 P HA -0.044 nan 4.420 nan 0.000 0.219 149 P C 1.520 178.754 177.300 -0.111 0.000 1.150 149 P CA 1.054 64.108 63.100 -0.077 0.000 0.814 149 P CB 0.632 32.173 31.700 -0.265 0.000 0.787 150 V N -0.598 119.255 119.914 -0.103 0.000 2.323 150 V HA -0.233 3.902 4.120 0.024 0.000 0.244 150 V C 2.671 178.776 176.094 0.018 0.000 1.041 150 V CA 1.589 63.854 62.300 -0.058 0.000 1.025 150 V CB -1.679 30.140 31.823 -0.007 0.000 0.656 150 V HN -0.044 nan 8.190 nan 0.000 0.451 151 Y N 1.731 122.014 120.300 -0.029 0.000 2.081 151 Y HA -0.312 4.256 4.550 0.031 0.000 0.280 151 Y C 2.767 178.630 175.900 -0.061 0.000 1.163 151 Y CA 2.165 60.241 58.100 -0.040 0.000 1.135 151 Y CB -0.421 38.007 38.460 -0.053 0.000 0.970 151 Y HN 0.207 nan 8.280 nan 0.000 0.498 152 S N 0.322 116.044 115.700 0.035 0.000 2.368 152 S HA -0.217 4.267 4.470 0.024 0.000 0.225 152 S C 2.248 176.755 174.600 -0.155 0.000 1.030 152 S CA 1.113 59.274 58.200 -0.065 0.000 0.999 152 S CB -0.869 62.355 63.200 0.040 0.000 0.844 152 S HN 0.658 nan 8.310 nan 0.000 0.459 153 A N 1.806 124.551 122.820 -0.125 0.000 1.933 153 A HA -0.102 4.233 4.320 0.024 0.000 0.218 153 A C 2.363 179.819 177.584 -0.214 0.000 1.175 153 A CA 1.918 53.870 52.037 -0.141 0.000 0.628 153 A CB -0.969 17.962 19.000 -0.115 0.000 0.814 153 A HN 0.623 nan 8.150 nan 0.000 0.444 154 S N -0.257 115.308 115.700 -0.225 0.000 2.382 154 S HA -0.173 4.312 4.470 0.024 0.000 0.228 154 S C 1.843 176.232 174.600 -0.351 0.000 1.027 154 S CA 1.448 59.493 58.200 -0.258 0.000 0.991 154 S CB -0.237 62.867 63.200 -0.160 0.000 0.823 154 S HN 0.445 nan 8.310 nan 0.000 0.469 155 K N 1.751 121.918 120.400 -0.389 0.000 2.167 155 K HA 0.295 4.630 4.320 0.024 0.000 0.203 155 K C 2.524 178.979 176.600 -0.242 0.000 1.052 155 K CA 1.085 57.169 56.287 -0.339 0.000 0.956 155 K CB -1.119 31.131 32.500 -0.417 0.000 0.735 155 K HN 0.495 nan 8.250 nan 0.000 0.451 156 A N 1.757 124.460 122.820 -0.195 0.000 1.908 156 A HA -0.142 4.192 4.320 0.024 0.000 0.218 156 A C 2.424 179.904 177.584 -0.172 0.000 1.181 156 A CA 2.161 54.140 52.037 -0.096 0.000 0.627 156 A CB -0.611 18.361 19.000 -0.046 0.000 0.818 156 A HN 0.288 nan 8.150 nan 0.000 0.445 157 A N -0.126 122.471 122.820 -0.372 0.000 1.883 157 A HA -0.046 4.288 4.320 0.024 0.000 0.217 157 A C 2.294 179.615 177.584 -0.438 0.000 1.186 157 A CA 2.392 54.044 52.037 -0.643 0.000 0.624 157 A CB -1.200 16.852 19.000 -1.580 0.000 0.822 157 A HN 1.150 nan 8.150 nan 0.000 0.444 158 V N -2.867 116.853 119.914 -0.325 0.000 2.719 158 V HA -0.067 4.067 4.120 0.024 0.000 0.252 158 V C 2.137 178.225 176.094 -0.011 0.000 1.065 158 V CA 1.466 63.728 62.300 -0.065 0.000 1.086 158 V CB -1.029 30.782 31.823 -0.020 0.000 0.700 158 V HN 0.178 nan 8.190 nan 0.000 0.467 159 V N 0.998 120.869 119.914 -0.071 0.000 2.287 159 V HA -0.265 3.869 4.120 0.024 0.000 0.248 159 V C 2.951 178.943 176.094 -0.170 0.000 1.053 159 V CA 2.678 64.926 62.300 -0.086 0.000 1.027 159 V CB -0.865 30.949 31.823 -0.014 0.000 0.646 159 V HN 0.703 nan 8.190 nan 0.000 0.447 160 S N -0.601 115.025 115.700 -0.123 0.000 2.353 160 S HA -0.250 4.235 4.470 0.024 0.000 0.222 160 S C 1.964 176.552 174.600 -0.019 0.000 1.035 160 S CA 2.047 60.185 58.200 -0.103 0.000 1.025 160 S CB -0.524 62.673 63.200 -0.005 0.000 0.902 160 S HN 0.529 nan 8.310 nan 0.000 0.440 161 F N 2.304 122.202 119.950 -0.085 0.000 2.126 161 F HA -0.101 4.439 4.527 0.022 0.000 0.299 161 F C 2.425 178.202 175.800 -0.040 0.000 1.096 161 F CA 2.203 60.195 58.000 -0.014 0.000 1.255 161 F CB -1.050 37.987 39.000 0.062 0.000 0.997 161 F HN 0.229 nan 8.300 nan 0.000 0.479 162 T N 0.035 114.565 114.554 -0.040 0.000 2.777 162 T HA -0.179 4.186 4.350 0.024 0.000 0.266 162 T C 1.676 176.253 174.700 -0.205 0.000 1.040 162 T CA 1.660 63.675 62.100 -0.142 0.000 1.141 162 T CB -0.607 68.231 68.868 -0.050 0.000 0.868 162 T HN 0.400 nan 8.240 nan 0.000 0.444 163 N N 0.866 119.425 118.700 -0.235 0.000 2.094 163 N HA -0.107 4.647 4.740 0.024 0.000 0.191 163 N C 2.074 177.458 175.510 -0.210 0.000 1.023 163 N CA 1.369 54.258 53.050 -0.269 0.000 0.857 163 N CB -0.122 38.116 38.487 -0.415 0.000 1.013 163 N HN 0.208 nan 8.380 nan 0.000 0.426 164 S N 0.850 116.424 115.700 -0.209 0.000 2.368 164 S HA 0.011 4.496 4.470 0.024 0.000 0.224 164 S C 1.999 176.459 174.600 -0.232 0.000 1.029 164 S CA 0.605 58.695 58.200 -0.183 0.000 0.988 164 S CB -0.214 62.897 63.200 -0.149 0.000 0.838 164 S HN 0.221 nan 8.310 nan 0.000 0.462 165 L N 1.312 122.322 121.223 -0.355 0.000 2.013 165 L HA -0.222 4.133 4.340 0.024 0.000 0.212 165 L C 2.827 179.595 176.870 -0.170 0.000 1.073 165 L CA 1.416 56.075 54.840 -0.302 0.000 0.753 165 L CB -0.798 41.052 42.059 -0.348 0.000 0.890 165 L HN 0.335 nan 8.230 nan 0.000 0.432 166 A N 0.069 122.800 122.820 -0.148 0.000 1.908 166 A HA -0.227 4.107 4.320 0.024 0.000 0.218 166 A C 2.258 179.792 177.584 -0.084 0.000 1.181 166 A CA 1.767 53.747 52.037 -0.095 0.000 0.627 166 A CB -0.386 18.563 19.000 -0.085 0.000 0.818 166 A HN 0.363 nan 8.150 nan 0.000 0.445 167 K N -0.622 119.721 120.400 -0.095 0.000 2.439 167 K HA 0.128 4.462 4.320 0.024 0.000 0.197 167 K C 1.082 177.644 176.600 -0.063 0.000 1.041 167 K CA 0.587 56.831 56.287 -0.073 0.000 0.970 167 K CB -0.156 32.303 32.500 -0.069 0.000 0.773 167 K HN 0.460 nan 8.250 nan 0.000 0.479 168 L N -0.202 120.977 121.223 -0.074 0.000 2.607 168 L HA 0.137 4.491 4.340 0.024 0.000 0.228 168 L C 2.081 178.921 176.870 -0.049 0.000 1.123 168 L CA -0.181 54.623 54.840 -0.059 0.000 0.890 168 L CB -0.034 41.983 42.059 -0.069 0.000 1.103 168 L HN 0.092 nan 8.230 nan 0.000 0.468 169 A N 1.253 124.041 122.820 -0.053 0.000 1.940 169 A HA -0.103 4.231 4.320 0.024 0.000 0.219 169 A C -0.218 177.343 177.584 -0.038 0.000 1.176 169 A CA 1.417 53.426 52.037 -0.046 0.000 0.631 169 A CB -1.463 17.509 19.000 -0.047 0.000 0.814 169 A HN 0.261 nan 8.150 nan 0.000 0.446 170 P HA -0.098 nan 4.420 nan 0.000 0.219 170 P C 1.159 178.445 177.300 -0.024 0.000 1.146 170 P CA 0.912 63.995 63.100 -0.028 0.000 0.808 170 P CB -0.033 31.651 31.700 -0.026 0.000 0.779 171 I N -1.492 119.064 120.570 -0.023 0.000 2.628 171 I HA -0.084 4.100 4.170 0.024 0.000 0.255 171 I C 2.125 178.233 176.117 -0.015 0.000 1.119 171 I CA 1.698 62.987 61.300 -0.018 0.000 1.448 171 I CB -0.805 37.185 38.000 -0.016 0.000 1.133 171 I HN 0.022 nan 8.210 nan 0.000 0.438 172 T N -2.375 112.169 114.554 -0.016 0.000 3.051 172 T HA 0.225 4.590 4.350 0.024 0.000 0.255 172 T C 1.687 176.382 174.700 -0.009 0.000 1.085 172 T CA 0.649 62.746 62.100 -0.005 0.000 1.109 172 T CB 0.447 69.318 68.868 0.005 0.000 0.921 172 T HN 0.475 nan 8.240 nan 0.000 0.488 173 G N 0.703 109.485 108.800 -0.030 0.000 2.179 173 G HA2 -0.214 3.760 3.960 0.024 0.000 0.260 173 G HA3 -0.214 3.760 3.960 0.024 0.000 0.260 173 G C 0.050 174.890 174.900 -0.100 0.000 0.977 173 G CA 0.034 45.100 45.100 -0.058 0.000 0.641 173 G HN 0.764 nan 8.290 nan 0.000 0.533 174 V N 2.597 122.470 119.914 -0.068 0.000 2.328 174 V HA 0.609 4.744 4.120 0.024 0.000 0.278 174 V C 0.938 176.990 176.094 -0.070 0.000 1.021 174 V CA -0.002 62.245 62.300 -0.088 0.000 0.838 174 V CB 1.100 32.950 31.823 0.044 0.000 0.999 174 V HN 0.652 nan 8.190 nan 0.000 0.447 175 T N 2.413 116.915 114.554 -0.087 0.000 2.874 175 T HA 0.860 5.224 4.350 0.024 0.000 0.281 175 T C -0.111 174.564 174.700 -0.043 0.000 0.994 175 T CA -0.160 61.916 62.100 -0.040 0.000 1.015 175 T CB 1.968 70.837 68.868 0.001 0.000 1.028 175 T HN 1.190 nan 8.240 nan 0.000 0.523 176 A N 1.174 123.978 122.820 -0.026 0.000 2.604 176 A HA 0.741 5.076 4.320 0.024 0.000 0.295 176 A C -1.639 175.932 177.584 -0.022 0.000 1.067 176 A CA -1.260 50.703 52.037 -0.122 0.000 0.683 176 A CB 1.091 20.017 19.000 -0.122 0.000 1.281 176 A HN 1.281 nan 8.150 nan 0.000 0.407 177 Y N -0.941 119.384 120.300 0.042 0.000 2.609 177 Y HA 0.791 5.354 4.550 0.021 0.000 0.336 177 Y C -0.090 175.855 175.900 0.075 0.000 1.129 177 Y CA -0.761 57.365 58.100 0.044 0.000 1.040 177 Y CB 1.030 39.571 38.460 0.134 0.000 1.310 177 Y HN 0.968 nan 8.280 nan 0.000 0.460 178 S N 2.343 118.184 115.700 0.235 0.000 2.525 178 S HA 0.739 5.224 4.470 0.024 0.000 0.290 178 S C -0.926 173.841 174.600 0.278 0.000 1.152 178 S CA -0.680 57.618 58.200 0.164 0.000 1.072 178 S CB 1.231 64.479 63.200 0.080 0.000 1.027 178 S HN 0.581 nan 8.310 nan 0.000 0.500 179 I N 3.152 123.786 120.570 0.107 0.000 2.354 179 I HA 0.336 4.520 4.170 0.024 0.000 0.286 179 I C -0.500 175.586 176.117 -0.053 0.000 1.007 179 I CA -0.499 60.774 61.300 -0.046 0.000 1.167 179 I CB 0.798 38.474 38.000 -0.539 0.000 1.320 179 I HN 0.726 nan 8.210 nan 0.000 0.458 180 N N 8.311 127.030 118.700 0.033 0.000 2.696 180 N HA 0.329 5.084 4.740 0.024 0.000 0.246 180 N C -2.705 172.802 175.510 -0.006 0.000 1.057 180 N CA -1.253 51.782 53.050 -0.024 0.000 0.867 180 N CB 1.895 40.366 38.487 -0.027 0.000 1.141 180 N HN 0.186 nan 8.380 nan 0.000 0.517 181 P HA 0.082 nan 4.420 nan 0.000 0.271 181 P C 0.705 178.009 177.300 0.007 0.000 1.218 181 P CA -0.008 63.100 63.100 0.012 0.000 0.780 181 P CB 0.873 32.590 31.700 0.028 0.000 0.901 182 G N 2.293 111.114 108.800 0.034 0.000 2.508 182 G HA2 0.333 4.307 3.960 0.024 0.000 0.278 182 G HA3 0.333 4.307 3.960 0.024 0.000 0.278 182 G C -0.330 174.584 174.900 0.024 0.000 1.389 182 G CA -0.569 44.550 45.100 0.032 0.000 1.050 182 G HN 0.381 nan 8.290 nan 0.000 0.522 183 I N 0.934 121.519 120.570 0.025 0.000 2.598 183 I HA 0.180 4.365 4.170 0.024 0.000 0.284 183 I C 0.255 176.383 176.117 0.017 0.000 1.140 183 I CA 0.483 61.790 61.300 0.012 0.000 1.420 183 I CB -0.164 37.849 38.000 0.022 0.000 1.387 183 I HN 0.098 nan 8.210 nan 0.000 0.553 184 T N 7.137 121.692 114.554 0.000 0.000 2.848 184 T HA 0.370 4.734 4.350 0.024 0.000 0.285 184 T C 0.308 174.998 174.700 -0.015 0.000 0.995 184 T CA -0.803 61.306 62.100 0.015 0.000 0.970 184 T CB 1.459 70.349 68.868 0.037 0.000 0.976 184 T HN 0.375 nan 8.240 nan 0.000 0.441 185 R N 2.904 123.411 120.500 0.012 0.000 2.351 185 R HA 0.392 4.746 4.340 0.024 0.000 0.321 185 R C 0.608 176.939 176.300 0.052 0.000 1.182 185 R CA -0.180 55.923 56.100 0.005 0.000 1.011 185 R CB -0.081 30.290 30.300 0.119 0.000 1.048 185 R HN 0.802 nan 8.270 nan 0.000 0.490 186 T N -1.205 113.316 114.554 -0.054 0.000 2.838 186 T HA 0.363 4.727 4.350 0.024 0.000 0.292 186 T C -2.317 172.407 174.700 0.039 0.000 1.113 186 T CA -1.976 60.150 62.100 0.043 0.000 1.008 186 T CB 2.198 71.077 68.868 0.018 0.000 1.259 186 T HN 0.014 nan 8.240 nan 0.000 0.520 187 P HA 0.084 nan 4.420 nan 0.000 0.228 187 P C 1.529 178.868 177.300 0.065 0.000 1.151 187 P CA 0.106 63.309 63.100 0.172 0.000 0.770 187 P CB -0.035 31.733 31.700 0.114 0.000 0.786 188 L N 0.227 121.434 121.223 -0.027 0.000 2.083 188 L HA -0.115 4.240 4.340 0.024 0.000 0.209 188 L C 1.783 178.550 176.870 -0.172 0.000 1.083 188 L CA 1.765 56.541 54.840 -0.106 0.000 0.752 188 L CB -0.616 41.360 42.059 -0.140 0.000 0.899 188 L HN -0.061 nan 8.230 nan 0.000 0.433 189 V N -5.965 113.832 119.914 -0.195 0.000 3.578 189 V HA 0.113 4.248 4.120 0.024 0.000 0.290 189 V C 1.753 177.885 176.094 0.064 0.000 1.376 189 V CA 0.308 62.534 62.300 -0.124 0.000 1.083 189 V CB -0.821 30.883 31.823 -0.199 0.000 0.911 189 V HN 0.429 nan 8.190 nan 0.000 0.433 190 H N 1.110 120.278 119.070 0.164 0.000 2.415 190 H HA 0.252 4.844 4.556 0.059 0.000 0.297 190 H C 0.293 175.678 175.328 0.094 0.000 1.048 190 H CA 1.505 57.619 56.048 0.110 0.000 1.365 190 H CB 0.470 30.268 29.762 0.061 0.000 1.421 190 H HN 0.460 nan 8.280 nan 0.000 0.533 191 T N 1.547 116.242 114.554 0.236 0.000 2.937 191 T HA 0.419 4.783 4.350 0.024 0.000 0.297 191 T C -1.331 173.488 174.700 0.199 0.000 0.991 191 T CA -0.693 61.473 62.100 0.110 0.000 0.990 191 T CB 1.134 70.048 68.868 0.077 0.000 0.991 191 T HN 0.222 nan 8.240 nan 0.000 0.440 192 F N 0.234 120.147 119.950 -0.062 0.000 2.741 192 F HA 0.657 5.170 4.527 -0.023 0.000 0.313 192 F C -1.347 174.371 175.800 -0.137 0.000 1.153 192 F CA -1.349 56.589 58.000 -0.104 0.000 0.931 192 F CB 1.045 39.967 39.000 -0.129 0.000 1.335 192 F HN 0.168 nan 8.300 nan 0.000 0.460 193 N N 1.453 120.152 118.700 -0.002 0.000 2.438 193 N HA 0.381 5.135 4.740 0.024 0.000 0.282 193 N C -0.751 174.717 175.510 -0.069 0.000 1.037 193 N CA -0.367 52.515 53.050 -0.281 0.000 0.942 193 N CB 1.875 39.833 38.487 -0.882 0.000 1.136 193 N HN 0.842 nan 8.380 nan 0.000 0.481 194 S N 0.887 116.573 115.700 -0.023 0.000 2.610 194 S HA 0.265 4.750 4.470 0.024 0.000 0.273 194 S C -0.174 174.603 174.600 0.296 0.000 1.274 194 S CA -0.894 57.396 58.200 0.151 0.000 1.023 194 S CB 0.853 64.118 63.200 0.108 0.000 0.962 194 S HN 0.598 nan 8.310 nan 0.000 0.523 195 W N 4.239 125.628 121.300 0.149 0.000 2.397 195 W HA 0.299 4.971 4.660 0.020 0.000 0.327 195 W C 0.367 176.971 176.519 0.143 0.000 1.421 195 W CA -0.484 56.962 57.345 0.168 0.000 1.288 195 W CB -0.686 28.851 29.460 0.128 0.000 1.312 195 W HN 0.761 nan 8.180 nan 0.000 0.559 196 L N 6.673 127.730 121.223 -0.276 0.000 3.839 196 L HA -0.409 3.945 4.340 0.024 0.000 0.416 196 L C 0.527 177.315 176.870 -0.138 0.000 1.195 196 L CA 0.863 55.458 54.840 -0.408 0.000 0.946 196 L CB -1.627 39.944 42.059 -0.813 0.000 1.891 196 L HN 0.577 nan 8.230 nan 0.000 0.963 197 D N -1.504 118.936 120.400 0.066 0.000 2.701 197 D HA -0.195 4.460 4.640 0.024 0.000 0.235 197 D C 1.381 177.705 176.300 0.040 0.000 1.155 197 D CA 1.053 55.107 54.000 0.090 0.000 0.649 197 D CB -0.942 39.894 40.800 0.060 0.000 1.050 197 D HN 0.584 nan 8.370 nan 0.000 0.425 198 V N -2.265 117.690 119.914 0.068 0.000 2.490 198 V HA -0.115 4.020 4.120 0.024 0.000 0.250 198 V C 1.004 177.140 176.094 0.070 0.000 1.061 198 V CA 1.827 64.176 62.300 0.082 0.000 1.064 198 V CB -0.105 31.820 31.823 0.171 0.000 0.670 198 V HN 0.187 nan 8.190 nan 0.000 0.461 199 E N 0.330 120.565 120.200 0.057 0.000 2.761 199 E HA 0.405 4.769 4.350 0.024 0.000 0.266 199 E C -2.263 174.319 176.600 -0.030 0.000 1.097 199 E CA -2.294 54.116 56.400 0.017 0.000 0.773 199 E CB 1.589 31.300 29.700 0.018 0.000 1.453 199 E HN 0.207 nan 8.360 nan 0.000 0.388 200 P HA -0.057 nan 4.420 nan 0.000 0.222 200 P C 0.325 177.567 177.300 -0.097 0.000 1.147 200 P CA 0.814 63.882 63.100 -0.053 0.000 0.790 200 P CB 0.253 31.938 31.700 -0.024 0.000 0.780 201 R N -0.946 119.502 120.500 -0.087 0.000 2.426 201 R HA 0.131 4.485 4.340 0.024 0.000 0.263 201 R C 1.718 177.930 176.300 -0.146 0.000 0.961 201 R CA -0.154 55.887 56.100 -0.098 0.000 1.086 201 R CB -0.469 29.801 30.300 -0.050 0.000 1.186 201 R HN 0.068 nan 8.270 nan 0.000 0.537 202 V N 0.741 120.517 119.914 -0.231 0.000 2.332 202 V HA -0.271 3.864 4.120 0.024 0.000 0.248 202 V C 2.101 178.001 176.094 -0.323 0.000 1.055 202 V CA 2.392 64.535 62.300 -0.262 0.000 1.038 202 V CB -0.179 31.465 31.823 -0.298 0.000 0.651 202 V HN 0.435 nan 8.190 nan 0.000 0.450 203 A N -0.571 121.916 122.820 -0.555 0.000 1.873 203 A HA -0.251 4.084 4.320 0.024 0.000 0.215 203 A C 2.269 179.808 177.584 -0.074 0.000 1.186 203 A CA 1.904 53.749 52.037 -0.321 0.000 0.616 203 A CB -0.750 18.045 19.000 -0.341 0.000 0.823 203 A HN 0.732 nan 8.150 nan 0.000 0.442 204 E N 0.044 120.194 120.200 -0.083 0.000 2.058 204 E HA -0.208 4.156 4.350 0.024 0.000 0.194 204 E C 1.964 178.564 176.600 -0.000 0.000 0.997 204 E CA 1.491 57.876 56.400 -0.025 0.000 0.801 204 E CB -0.247 29.431 29.700 -0.037 0.000 0.746 204 E HN 0.634 nan 8.360 nan 0.000 0.450 205 L N 0.362 121.583 121.223 -0.002 0.000 2.056 205 L HA -0.175 4.180 4.340 0.024 0.000 0.207 205 L C 2.776 179.722 176.870 0.127 0.000 1.078 205 L CA 0.498 55.367 54.840 0.048 0.000 0.749 205 L CB -0.441 41.642 42.059 0.040 0.000 0.901 205 L HN 0.243 nan 8.230 nan 0.000 0.433 206 L N 0.055 121.339 121.223 0.101 0.000 2.046 206 L HA -0.180 4.174 4.340 0.024 0.000 0.208 206 L C 2.085 179.050 176.870 0.158 0.000 1.077 206 L CA 1.750 56.678 54.840 0.146 0.000 0.747 206 L CB -0.296 41.852 42.059 0.149 0.000 0.896 206 L HN 0.144 nan 8.230 nan 0.000 0.432 207 L N -1.223 120.064 121.223 0.107 0.000 2.627 207 L HA 0.044 4.399 4.340 0.024 0.000 0.233 207 L C 1.706 178.606 176.870 0.050 0.000 1.144 207 L CA 0.063 54.955 54.840 0.086 0.000 0.892 207 L CB -0.441 41.672 42.059 0.089 0.000 1.039 207 L HN 0.126 nan 8.230 nan 0.000 0.442 208 S N -1.847 113.862 115.700 0.015 0.000 2.603 208 S HA 0.090 4.574 4.470 0.024 0.000 0.220 208 S C 0.482 174.912 174.600 -0.284 0.000 0.967 208 S CA 0.176 58.302 58.200 -0.124 0.000 0.920 208 S CB -0.262 62.831 63.200 -0.179 0.000 0.773 208 S HN 0.394 nan 8.310 nan 0.000 0.529 209 H N 0.488 119.576 119.070 0.030 0.000 2.797 209 H HA 0.388 4.947 4.556 0.005 0.000 0.362 209 H C -2.713 172.635 175.328 0.033 0.000 1.183 209 H CA -2.113 53.953 56.048 0.030 0.000 1.197 209 H CB 0.458 30.239 29.762 0.031 0.000 1.835 209 H HN -0.048 nan 8.280 nan 0.000 0.567 210 P HA 0.038 nan 4.420 nan 0.000 0.268 210 P C -0.218 177.137 177.300 0.091 0.000 1.205 210 P CA 0.209 63.369 63.100 0.101 0.000 0.771 210 P CB 0.591 32.346 31.700 0.091 0.000 0.858 211 T N -0.939 113.657 114.554 0.071 0.000 2.831 211 T HA 0.646 5.010 4.350 0.024 0.000 0.287 211 T C -0.808 173.926 174.700 0.056 0.000 1.070 211 T CA -0.875 61.261 62.100 0.062 0.000 1.010 211 T CB 1.587 70.489 68.868 0.058 0.000 1.264 211 T HN 0.527 nan 8.240 nan 0.000 0.532 212 Q N -0.248 119.584 119.800 0.053 0.000 2.445 212 Q HA 0.664 5.018 4.340 0.024 0.000 0.281 212 Q C -0.568 175.464 176.000 0.055 0.000 1.101 212 Q CA -1.041 54.794 55.803 0.053 0.000 0.833 212 Q CB 1.602 30.372 28.738 0.054 0.000 1.416 212 Q HN 0.849 nan 8.270 nan 0.000 0.451 213 T N -1.535 113.052 114.554 0.055 0.000 2.874 213 T HA 0.194 4.559 4.350 0.024 0.000 0.281 213 T C 1.131 175.870 174.700 0.065 0.000 0.994 213 T CA -0.094 62.041 62.100 0.059 0.000 1.015 213 T CB 1.177 70.076 68.868 0.053 0.000 1.028 213 T HN 0.762 nan 8.240 nan 0.000 0.523 214 S N -0.213 115.528 115.700 0.069 0.000 2.423 214 S HA -0.131 4.354 4.470 0.024 0.000 0.231 214 S C 1.748 176.395 174.600 0.078 0.000 1.014 214 S CA 0.882 59.131 58.200 0.080 0.000 0.965 214 S CB -0.661 62.587 63.200 0.080 0.000 0.785 214 S HN 0.865 nan 8.310 nan 0.000 0.495 215 E N 1.443 121.679 120.200 0.061 0.000 2.051 215 E HA -0.217 4.147 4.350 0.024 0.000 0.192 215 E C 2.300 178.933 176.600 0.054 0.000 0.991 215 E CA 1.227 57.657 56.400 0.051 0.000 0.799 215 E CB -0.249 29.473 29.700 0.037 0.000 0.748 215 E HN 0.690 nan 8.360 nan 0.000 0.449 216 Q N -0.003 119.829 119.800 0.053 0.000 2.077 216 Q HA -0.231 4.123 4.340 0.024 0.000 0.206 216 Q C 2.494 178.535 176.000 0.069 0.000 0.989 216 Q CA 1.707 57.541 55.803 0.052 0.000 0.853 216 Q CB -0.431 28.337 28.738 0.049 0.000 0.907 216 Q HN 0.419 nan 8.270 nan 0.000 0.418 217 C N 0.099 119.452 119.300 0.089 0.000 2.413 217 C HA -0.120 4.354 4.460 0.024 0.000 0.276 217 C C 2.771 177.869 174.990 0.180 0.000 1.236 217 C CA 1.326 60.419 59.018 0.125 0.000 1.735 217 C CB -1.339 26.485 27.740 0.140 0.000 2.031 217 C HN 0.740 nan 8.230 nan 0.000 0.474 218 G N -0.987 107.909 108.800 0.160 0.000 2.418 218 G HA2 -0.220 3.755 3.960 0.024 0.000 0.217 218 G HA3 -0.220 3.755 3.960 0.024 0.000 0.217 218 G C 1.566 176.526 174.900 0.099 0.000 1.158 218 G CA 0.919 46.107 45.100 0.147 0.000 0.771 218 G HN 0.764 nan 8.290 nan 0.000 0.545 219 Q N 0.196 120.034 119.800 0.064 0.000 2.061 219 Q HA -0.097 4.257 4.340 0.024 0.000 0.204 219 Q C 2.499 178.516 176.000 0.029 0.000 0.984 219 Q CA 1.348 57.169 55.803 0.031 0.000 0.846 219 Q CB -0.146 28.604 28.738 0.019 0.000 0.902 219 Q HN 0.342 nan 8.270 nan 0.000 0.421 220 N N -0.072 118.653 118.700 0.042 0.000 2.244 220 N HA -0.117 4.638 4.740 0.024 0.000 0.183 220 N C 1.413 176.927 175.510 0.008 0.000 1.016 220 N CA 0.697 53.745 53.050 -0.004 0.000 0.866 220 N CB -0.209 38.276 38.487 -0.004 0.000 0.980 220 N HN 0.154 nan 8.380 nan 0.000 0.430 221 F N 2.035 121.939 119.950 -0.077 0.000 2.102 221 F HA -0.098 4.443 4.527 0.023 0.000 0.298 221 F C 2.118 177.852 175.800 -0.110 0.000 1.105 221 F CA 0.723 58.678 58.000 -0.074 0.000 1.239 221 F CB -0.598 38.408 39.000 0.010 0.000 0.991 221 F HN -0.231 nan 8.300 nan 0.000 0.474 222 V N 0.508 120.500 119.914 0.130 0.000 2.515 222 V HA -0.239 3.895 4.120 0.024 0.000 0.250 222 V C 2.508 178.573 176.094 -0.049 0.000 1.058 222 V CA 1.532 63.838 62.300 0.009 0.000 1.064 222 V CB -0.681 31.115 31.823 -0.045 0.000 0.675 222 V HN 0.148 nan 8.190 nan 0.000 0.461 223 K N 0.855 121.201 120.400 -0.091 0.000 2.063 223 K HA -0.118 4.216 4.320 0.024 0.000 0.208 223 K C 2.305 178.710 176.600 -0.326 0.000 1.048 223 K CA 1.705 57.888 56.287 -0.172 0.000 0.928 223 K CB -0.819 31.579 32.500 -0.170 0.000 0.713 223 K HN 0.489 nan 8.250 nan 0.000 0.442 224 A N 1.300 123.836 122.820 -0.474 0.000 1.930 224 A HA -0.099 4.235 4.320 0.024 0.000 0.217 224 A C 2.296 179.555 177.584 -0.541 0.000 1.175 224 A CA 1.108 52.589 52.037 -0.927 0.000 0.627 224 A CB -0.535 17.758 19.000 -1.177 0.000 0.815 224 A HN 0.205 nan 8.150 nan 0.000 0.443 225 I N -0.338 120.127 120.570 -0.176 0.000 2.226 225 I HA -0.272 3.912 4.170 0.024 0.000 0.245 225 I C 2.404 178.486 176.117 -0.058 0.000 1.100 225 I CA 1.655 62.955 61.300 0.000 0.000 1.374 225 I CB -0.455 37.625 38.000 0.134 0.000 1.057 225 I HN 0.422 nan 8.210 nan 0.000 0.413 226 E N 0.877 121.024 120.200 -0.088 0.000 2.204 226 E HA -0.177 4.187 4.350 0.024 0.000 0.194 226 E C 2.312 178.867 176.600 -0.075 0.000 0.989 226 E CA 1.071 57.431 56.400 -0.067 0.000 0.824 226 E CB -0.147 29.513 29.700 -0.066 0.000 0.756 226 E HN 0.522 nan 8.360 nan 0.000 0.477 227 A N 1.755 124.497 122.820 -0.130 0.000 1.972 227 A HA -0.200 4.134 4.320 0.024 0.000 0.219 227 A C 1.092 178.666 177.584 -0.016 0.000 1.169 227 A CA 0.996 53.002 52.037 -0.053 0.000 0.635 227 A CB -0.413 18.573 19.000 -0.025 0.000 0.810 227 A HN 0.364 nan 8.150 nan 0.000 0.446 228 N N -0.900 117.742 118.700 -0.096 0.000 2.696 228 N HA -0.149 4.606 4.740 0.024 0.000 0.256 228 N C -1.008 174.509 175.510 0.013 0.000 1.031 228 N CA 1.071 54.095 53.050 -0.043 0.000 0.730 228 N CB -1.398 37.111 38.487 0.036 0.000 0.894 228 N HN 0.638 nan 8.380 nan 0.000 0.544 229 K N 1.032 121.424 120.400 -0.013 0.000 2.404 229 K HA 0.215 4.549 4.320 0.024 0.000 0.257 229 K C -0.195 176.454 176.600 0.082 0.000 1.026 229 K CA -0.932 55.376 56.287 0.036 0.000 0.951 229 K CB 0.706 33.219 32.500 0.023 0.000 1.203 229 K HN 0.295 nan 8.250 nan 0.000 0.446 230 N N 1.557 120.320 118.700 0.105 0.000 2.411 230 N HA -0.020 4.734 4.740 0.024 0.000 0.261 230 N C 1.004 176.528 175.510 0.023 0.000 1.248 230 N CA 1.883 54.998 53.050 0.107 0.000 0.885 230 N CB 0.419 38.932 38.487 0.043 0.000 1.062 230 N HN 0.786 nan 8.380 nan 0.000 0.471 231 G N 1.422 110.236 108.800 0.023 0.000 2.176 231 G HA2 -0.192 3.783 3.960 0.024 0.000 0.253 231 G HA3 -0.192 3.783 3.960 0.024 0.000 0.253 231 G C 0.265 175.084 174.900 -0.134 0.000 0.979 231 G CA 0.248 45.308 45.100 -0.066 0.000 0.641 231 G HN 0.986 nan 8.290 nan 0.000 0.530 232 A N -0.072 122.643 122.820 -0.175 0.000 2.445 232 A HA 0.645 4.980 4.320 0.024 0.000 0.242 232 A C 0.430 177.780 177.584 -0.390 0.000 1.075 232 A CA 0.434 52.177 52.037 -0.490 0.000 0.777 232 A CB 0.203 18.604 19.000 -0.999 0.000 1.013 232 A HN 0.890 nan 8.150 nan 0.000 0.493 233 I N 1.752 122.058 120.570 -0.441 0.000 2.460 233 I HA 0.168 4.352 4.170 0.024 0.000 0.277 233 I C -1.071 174.979 176.117 -0.113 0.000 1.057 233 I CA 0.017 61.215 61.300 -0.171 0.000 1.179 233 I CB 0.530 38.474 38.000 -0.094 0.000 1.329 233 I HN 0.690 nan 8.210 nan 0.000 0.478 234 W N 5.591 126.953 121.300 0.103 0.000 2.316 234 W HA 0.390 5.061 4.660 0.018 0.000 0.311 234 W C 0.503 177.099 176.519 0.127 0.000 1.217 234 W CA -0.638 56.750 57.345 0.071 0.000 1.199 234 W CB 0.942 30.407 29.460 0.008 0.000 1.202 234 W HN 0.276 nan 8.180 nan 0.000 0.528 235 K N 3.424 124.059 120.400 0.391 0.000 2.213 235 K HA 0.468 4.803 4.320 0.024 0.000 0.270 235 K C -1.298 175.430 176.600 0.214 0.000 1.002 235 K CA -0.697 55.775 56.287 0.309 0.000 0.868 235 K CB 0.560 33.246 32.500 0.310 0.000 1.093 235 K HN 0.406 nan 8.250 nan 0.000 0.454 236 L N 4.438 125.747 121.223 0.143 0.000 2.408 236 L HA 0.343 4.697 4.340 0.024 0.000 0.257 236 L C -1.114 175.804 176.870 0.080 0.000 1.053 236 L CA -0.330 54.563 54.840 0.089 0.000 0.922 236 L CB 1.149 43.235 42.059 0.044 0.000 1.261 236 L HN 0.606 nan 8.230 nan 0.000 0.458 237 D N 2.414 122.866 120.400 0.087 0.000 2.896 237 D HA 0.535 5.190 4.640 0.024 0.000 0.241 237 D C 0.315 176.657 176.300 0.070 0.000 1.188 237 D CA -0.417 53.631 54.000 0.079 0.000 0.879 237 D CB 1.724 42.581 40.800 0.095 0.000 1.553 237 D HN 0.312 nan 8.370 nan 0.000 0.515 238 L N 3.235 124.496 121.223 0.062 0.000 3.737 238 L HA -0.263 4.091 4.340 0.024 0.000 0.418 238 L C 1.195 178.097 176.870 0.052 0.000 1.216 238 L CA 0.545 55.419 54.840 0.057 0.000 0.915 238 L CB -1.824 40.270 42.059 0.057 0.000 1.834 238 L HN 0.868 nan 8.230 nan 0.000 0.943 239 G N -1.270 107.561 108.800 0.052 0.000 2.179 239 G HA2 -0.307 3.667 3.960 0.024 0.000 0.260 239 G HA3 -0.307 3.667 3.960 0.024 0.000 0.260 239 G C 0.294 175.219 174.900 0.043 0.000 0.977 239 G CA 0.950 46.077 45.100 0.046 0.000 0.641 239 G HN 0.912 nan 8.290 nan 0.000 0.533 240 T N -2.270 112.314 114.554 0.050 0.000 2.949 240 T HA 0.777 5.141 4.350 0.024 0.000 0.287 240 T C -0.515 174.220 174.700 0.058 0.000 1.034 240 T CA -0.603 61.526 62.100 0.050 0.000 1.018 240 T CB 2.539 71.441 68.868 0.056 0.000 1.135 240 T HN 1.167 nan 8.240 nan 0.000 0.532 241 L N 1.263 122.519 121.223 0.056 0.000 2.349 241 L HA 0.681 5.035 4.340 0.024 0.000 0.278 241 L C -1.074 175.894 176.870 0.163 0.000 0.996 241 L CA -0.229 54.656 54.840 0.074 0.000 0.825 241 L CB 1.226 43.258 42.059 -0.046 0.000 1.243 241 L HN 0.729 nan 8.230 nan 0.000 0.412 242 E N 3.738 124.090 120.200 0.254 0.000 2.314 242 E HA 0.670 5.034 4.350 0.024 0.000 0.272 242 E C -1.208 175.575 176.600 0.305 0.000 0.884 242 E CA -0.786 55.763 56.400 0.248 0.000 0.753 242 E CB 2.206 31.992 29.700 0.144 0.000 1.213 242 E HN 0.681 nan 8.360 nan 0.000 0.432 243 A N 2.776 125.685 122.820 0.147 0.000 2.301 243 A HA 0.687 5.022 4.320 0.024 0.000 0.312 243 A C 0.203 177.726 177.584 -0.101 0.000 1.182 243 A CA -0.612 51.341 52.037 -0.140 0.000 0.826 243 A CB 0.032 18.770 19.000 -0.438 0.000 1.134 243 A HN 0.581 nan 8.150 nan 0.000 0.501 244 I N -0.903 119.589 120.570 -0.131 0.000 2.707 244 I HA 0.627 4.811 4.170 0.024 0.000 0.309 244 I C 0.026 176.071 176.117 -0.120 0.000 1.001 244 I CA -0.727 60.494 61.300 -0.131 0.000 1.129 244 I CB 1.704 39.574 38.000 -0.217 0.000 1.308 244 I HN 0.699 nan 8.210 nan 0.000 0.466 245 E N 5.306 125.447 120.200 -0.099 0.000 2.115 245 E HA 0.093 4.457 4.350 0.024 0.000 0.282 245 E C -1.273 175.315 176.600 -0.020 0.000 0.987 245 E CA -0.768 55.596 56.400 -0.059 0.000 0.797 245 E CB 0.900 30.553 29.700 -0.078 0.000 1.086 245 E HN 0.696 nan 8.360 nan 0.000 0.397 246 W N 5.003 126.194 121.300 -0.182 0.000 2.251 246 W HA 0.051 4.721 4.660 0.017 0.000 0.327 246 W C -0.552 175.875 176.519 -0.154 0.000 1.361 246 W CA -0.247 57.000 57.345 -0.163 0.000 1.234 246 W CB 1.089 30.477 29.460 -0.119 0.000 1.212 246 W HN 0.455 nan 8.180 nan 0.000 0.557 247 T N 5.884 120.036 114.554 -0.671 0.000 2.870 247 T HA -0.055 4.310 4.350 0.024 0.000 0.300 247 T C 0.118 174.531 174.700 -0.479 0.000 0.989 247 T CA -0.069 61.682 62.100 -0.581 0.000 1.139 247 T CB 0.729 69.126 68.868 -0.785 0.000 0.920 247 T HN 0.188 nan 8.240 nan 0.000 0.537 248 K N 2.547 122.765 120.400 -0.303 0.000 2.206 248 K HA 0.132 4.467 4.320 0.024 0.000 0.268 248 K C 0.794 177.301 176.600 -0.156 0.000 1.111 248 K CA -0.126 56.075 56.287 -0.144 0.000 0.955 248 K CB -0.265 32.188 32.500 -0.079 0.000 1.406 248 K HN 0.569 nan 8.250 nan 0.000 0.427 249 H N 1.472 120.553 119.070 0.018 0.000 2.465 249 H HA 0.052 4.622 4.556 0.022 0.000 0.289 249 H C -0.443 174.989 175.328 0.174 0.000 1.022 249 H CA 0.733 56.815 56.048 0.056 0.000 1.340 249 H CB 0.287 30.070 29.762 0.036 0.000 1.437 249 H HN 0.608 nan 8.280 nan 0.000 0.539 250 W N 0.591 121.935 121.300 0.074 0.000 3.137 250 W HA 0.348 5.021 4.660 0.023 0.000 0.324 250 W C -2.054 174.437 176.519 -0.047 0.000 1.253 250 W CA -0.709 56.644 57.345 0.013 0.000 1.183 250 W CB 1.561 31.035 29.460 0.023 0.000 1.424 250 W HN -0.286 nan 8.180 nan 0.000 0.566 251 D N 1.239 120.950 120.400 -1.148 0.000 2.863 251 D HA 0.190 4.844 4.640 0.024 0.000 0.245 251 D C 0.811 175.886 176.300 -2.042 0.000 1.211 251 D CA 0.114 53.366 54.000 -1.248 0.000 0.888 251 D CB 2.365 42.655 40.800 -0.851 0.000 1.483 251 D HN 0.362 nan 8.370 nan 0.000 0.533 252 S N 2.655 117.367 115.700 -1.646 0.000 2.447 252 S HA -0.138 4.346 4.470 0.024 0.000 0.233 252 S C 0.842 175.133 174.600 -0.514 0.000 1.006 252 S CA 0.900 58.486 58.200 -1.024 0.000 0.957 252 S CB -0.318 62.680 63.200 -0.337 0.000 0.773 252 S HN 0.687 nan 8.310 nan 0.000 0.507 253 H N 0.232 119.102 119.070 -0.333 0.000 3.415 253 H HA -0.133 4.438 4.556 0.025 0.000 0.213 253 H C 0.235 175.495 175.328 -0.114 0.000 1.091 253 H CA 1.359 57.295 56.048 -0.187 0.000 1.182 253 H CB -2.512 27.162 29.762 -0.147 0.000 1.160 253 H HN 0.825 nan 8.280 nan 0.000 0.319 254 I N 0.000 120.550 120.570 -0.033 0.000 2.984 254 I HA 0.000 4.184 4.170 0.024 0.000 0.288 254 I CA 0.000 61.295 61.300 -0.008 0.000 1.566 254 I CB 0.000 38.008 38.000 0.013 0.000 1.214 254 I HN 0.000 nan 8.210 nan 0.000 0.494