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 1sby_1_B 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 0.000 176.303 176.300 0.004 0.000 1.140 1 M CA 0.000 55.309 55.300 0.014 0.000 0.988 1 M CB 0.000 32.621 32.600 0.036 0.000 1.302 2 D N 4.472 124.874 120.400 0.004 0.000 2.347 2 D HA 0.359 5.015 4.640 0.027 0.000 0.235 2 D C 0.471 176.773 176.300 0.003 0.000 1.149 2 D CA -0.108 53.892 54.000 -0.001 0.000 0.850 2 D CB 0.779 41.578 40.800 -0.002 0.000 1.061 2 D HN 0.861 nan 8.370 nan 0.000 0.487 3 L N 2.453 123.675 121.223 -0.002 0.000 2.551 3 L HA 0.008 4.364 4.340 0.027 0.000 0.228 3 L C 0.937 177.806 176.870 -0.002 0.000 1.153 3 L CA 0.473 55.313 54.840 0.001 0.000 0.851 3 L CB -0.396 41.655 42.059 -0.013 0.000 0.959 3 L HN 0.351 nan 8.230 nan 0.000 0.451 4 T N 1.510 116.061 114.554 -0.005 0.000 2.871 4 T HA -0.029 4.337 4.350 0.027 0.000 0.296 4 T C 0.766 175.468 174.700 0.003 0.000 0.998 4 T CA 0.077 62.174 62.100 -0.004 0.000 1.162 4 T CB 0.191 69.056 68.868 -0.005 0.000 0.947 4 T HN 0.340 nan 8.240 nan 0.000 0.536 5 N N 0.637 119.340 118.700 0.005 0.000 2.828 5 N HA -0.138 4.618 4.740 0.027 0.000 0.248 5 N C -0.191 175.330 175.510 0.018 0.000 1.044 5 N CA 1.052 54.108 53.050 0.011 0.000 0.851 5 N CB -0.500 37.993 38.487 0.009 0.000 1.136 5 N HN 0.506 nan 8.380 nan 0.000 0.572 6 K N 0.967 121.381 120.400 0.023 0.000 2.109 6 K HA 0.364 4.701 4.320 0.027 0.000 0.243 6 K C 0.374 177.003 176.600 0.048 0.000 1.006 6 K CA -0.426 55.882 56.287 0.035 0.000 0.917 6 K CB 0.640 33.163 32.500 0.039 0.000 1.081 6 K HN 0.025 nan 8.250 nan 0.000 0.468 7 N N 0.519 119.250 118.700 0.052 0.000 2.443 7 N HA 0.304 5.060 4.740 0.027 0.000 0.269 7 N C -1.138 174.417 175.510 0.075 0.000 0.985 7 N CA -0.436 52.643 53.050 0.048 0.000 0.921 7 N CB 1.592 40.076 38.487 -0.006 0.000 1.195 7 N HN 0.099 nan 8.380 nan 0.000 0.492 8 V N 3.228 123.216 119.914 0.123 0.000 2.604 8 V HA 0.526 4.662 4.120 0.027 0.000 0.305 8 V C 0.105 176.255 176.094 0.092 0.000 1.043 8 V CA -0.742 61.657 62.300 0.165 0.000 0.888 8 V CB 1.999 33.998 31.823 0.293 0.000 0.995 8 V HN 0.474 nan 8.190 nan 0.000 0.429 9 I N 4.762 125.347 120.570 0.025 0.000 2.354 9 I HA 0.449 4.636 4.170 0.027 0.000 0.292 9 I C -0.881 175.259 176.117 0.039 0.000 0.989 9 I CA -0.227 61.035 61.300 -0.064 0.000 1.188 9 I CB 1.365 39.276 38.000 -0.149 0.000 1.342 9 I HN 0.558 nan 8.210 nan 0.000 0.457 10 F N 6.996 126.826 119.950 -0.199 0.000 2.445 10 F HA 0.467 5.011 4.527 0.028 0.000 0.348 10 F C -0.521 175.217 175.800 -0.104 0.000 1.125 10 F CA -1.023 56.920 58.000 -0.095 0.000 0.983 10 F CB 1.247 40.213 39.000 -0.057 0.000 1.198 10 F HN 0.056 nan 8.300 nan 0.000 0.436 11 V N 6.578 126.718 119.914 0.376 0.000 2.427 11 V HA 0.420 4.556 4.120 0.027 0.000 0.268 11 V C 0.579 176.861 176.094 0.313 0.000 1.046 11 V CA 0.390 62.849 62.300 0.265 0.000 0.970 11 V CB 0.539 32.516 31.823 0.257 0.000 1.001 11 V HN 1.043 nan 8.190 nan 0.000 0.476 12 A N 4.358 127.249 122.820 0.118 0.000 3.091 12 A HA -0.051 4.285 4.320 0.027 0.000 0.271 12 A C 1.392 178.853 177.584 -0.206 0.000 1.400 12 A CA 0.608 52.671 52.037 0.043 0.000 0.757 12 A CB -1.643 17.436 19.000 0.133 0.000 1.032 12 A HN 1.758 nan 8.150 nan 0.000 0.519 13 A N -0.908 121.613 122.820 -0.499 0.000 2.119 13 A HA 0.423 4.759 4.320 0.027 0.000 0.216 13 A C 1.464 178.777 177.584 -0.451 0.000 1.152 13 A CA 1.499 52.905 52.037 -1.052 0.000 0.708 13 A CB -0.190 18.262 19.000 -0.913 0.000 0.805 13 A HN 1.168 nan 8.150 nan 0.000 0.460 14 L N -0.827 120.287 121.223 -0.181 0.000 2.857 14 L HA 0.284 4.640 4.340 0.027 0.000 0.249 14 L C 1.358 178.204 176.870 -0.041 0.000 1.172 14 L CA -0.211 54.585 54.840 -0.073 0.000 0.980 14 L CB 0.139 42.193 42.059 -0.008 0.000 1.299 14 L HN 0.344 nan 8.230 nan 0.000 0.535 15 G N -0.388 108.388 108.800 -0.039 0.000 2.509 15 G HA2 0.371 4.347 3.960 0.027 0.000 0.269 15 G HA3 0.371 4.347 3.960 0.027 0.000 0.269 15 G C 0.991 175.897 174.900 0.010 0.000 1.416 15 G CA 0.235 45.335 45.100 0.000 0.000 1.052 15 G HN 0.140 nan 8.290 nan 0.000 0.542 16 G N -0.337 108.479 108.800 0.027 0.000 2.639 16 G HA2 -0.217 3.759 3.960 0.027 0.000 0.216 16 G HA3 -0.217 3.759 3.960 0.027 0.000 0.216 16 G C 1.669 176.603 174.900 0.057 0.000 1.267 16 G CA 1.171 46.290 45.100 0.031 0.000 0.801 16 G HN 0.441 nan 8.290 nan 0.000 0.592 17 I N 1.385 122.016 120.570 0.101 0.000 2.439 17 I HA -0.005 4.181 4.170 0.027 0.000 0.251 17 I C 3.058 179.283 176.117 0.181 0.000 1.139 17 I CA 0.720 62.116 61.300 0.161 0.000 1.438 17 I CB -0.402 37.735 38.000 0.228 0.000 1.085 17 I HN 0.293 nan 8.210 nan 0.000 0.427 18 G N 1.241 110.131 108.800 0.150 0.000 2.440 18 G HA2 -0.282 3.694 3.960 0.027 0.000 0.218 18 G HA3 -0.282 3.694 3.960 0.027 0.000 0.218 18 G C 1.625 176.480 174.900 -0.076 0.000 1.154 18 G CA 0.705 45.819 45.100 0.025 0.000 0.767 18 G HN 0.241 nan 8.290 nan 0.000 0.552 19 L N 0.734 121.932 121.223 -0.042 0.000 2.056 19 L HA 0.034 4.391 4.340 0.027 0.000 0.207 19 L C 2.163 179.029 176.870 -0.007 0.000 1.078 19 L CA 1.928 56.748 54.840 -0.033 0.000 0.749 19 L CB -0.508 41.540 42.059 -0.020 0.000 0.901 19 L HN 0.124 nan 8.230 nan 0.000 0.433 20 D N -1.306 119.103 120.400 0.016 0.000 2.144 20 D HA -0.153 4.503 4.640 0.027 0.000 0.200 20 D C 1.890 178.193 176.300 0.006 0.000 0.978 20 D CA 1.780 55.790 54.000 0.017 0.000 0.833 20 D CB 0.131 40.954 40.800 0.037 0.000 0.961 20 D HN 0.382 nan 8.370 nan 0.000 0.470 21 T N 0.392 114.957 114.554 0.018 0.000 2.746 21 T HA -0.108 4.258 4.350 0.027 0.000 0.267 21 T C 2.216 176.888 174.700 -0.047 0.000 1.039 21 T CA 1.132 63.195 62.100 -0.062 0.000 1.142 21 T CB -0.161 68.570 68.868 -0.229 0.000 0.866 21 T HN 0.016 nan 8.240 nan 0.000 0.444 22 S N 0.935 116.646 115.700 0.019 0.000 2.368 22 S HA -0.072 4.415 4.470 0.027 0.000 0.225 22 S C 2.184 176.688 174.600 -0.160 0.000 1.030 22 S CA 0.954 59.130 58.200 -0.039 0.000 0.999 22 S CB -0.203 63.052 63.200 0.091 0.000 0.844 22 S HN 0.442 nan 8.310 nan 0.000 0.459 23 R N 1.031 121.482 120.500 -0.082 0.000 2.091 23 R HA -0.070 4.286 4.340 0.027 0.000 0.238 23 R C 2.327 178.566 176.300 -0.103 0.000 1.136 23 R CA 1.286 57.337 56.100 -0.081 0.000 0.959 23 R CB -0.227 30.047 30.300 -0.043 0.000 0.856 23 R HN 0.405 nan 8.270 nan 0.000 0.437 24 E N 0.622 120.766 120.200 -0.094 0.000 2.107 24 E HA -0.138 4.228 4.350 0.027 0.000 0.191 24 E C 2.172 178.691 176.600 -0.134 0.000 0.982 24 E CA 0.840 57.185 56.400 -0.092 0.000 0.809 24 E CB -0.047 29.614 29.700 -0.064 0.000 0.756 24 E HN 0.345 nan 8.360 nan 0.000 0.459 25 L N 0.801 121.905 121.223 -0.199 0.000 2.017 25 L HA -0.164 4.192 4.340 0.027 0.000 0.208 25 L C 2.681 179.377 176.870 -0.291 0.000 1.073 25 L CA 1.295 55.977 54.840 -0.263 0.000 0.745 25 L CB -0.660 41.164 42.059 -0.391 0.000 0.894 25 L HN 0.086 nan 8.230 nan 0.000 0.432 26 V N -3.231 116.469 119.914 -0.358 0.000 2.970 26 V HA -0.147 3.989 4.120 0.027 0.000 0.260 26 V C 2.073 178.080 176.094 -0.144 0.000 1.100 26 V CA 1.182 63.320 62.300 -0.270 0.000 1.122 26 V CB -0.729 30.939 31.823 -0.260 0.000 0.721 26 V HN 0.364 nan 8.190 nan 0.000 0.483 27 K N 0.260 120.587 120.400 -0.122 0.000 2.365 27 K HA 0.072 4.408 4.320 0.027 0.000 0.199 27 K C 1.819 178.379 176.600 -0.068 0.000 1.045 27 K CA 0.651 56.891 56.287 -0.078 0.000 0.962 27 K CB -0.084 32.377 32.500 -0.066 0.000 0.759 27 K HN 0.335 nan 8.250 nan 0.000 0.469 28 R N 0.855 121.306 120.500 -0.082 0.000 2.320 28 R HA 0.060 4.416 4.340 0.027 0.000 0.211 28 R C 0.142 176.412 176.300 -0.050 0.000 0.931 28 R CA 0.050 56.113 56.100 -0.062 0.000 1.071 28 R CB -0.854 29.407 30.300 -0.064 0.000 1.025 28 R HN 0.246 nan 8.270 nan 0.000 0.495 29 N N 0.791 119.460 118.700 -0.052 0.000 2.815 29 N HA -0.163 4.593 4.740 0.027 0.000 0.248 29 N C -0.660 174.837 175.510 -0.022 0.000 1.110 29 N CA 0.202 53.233 53.050 -0.032 0.000 0.699 29 N CB -1.196 37.278 38.487 -0.022 0.000 1.040 29 N HN 0.243 nan 8.380 nan 0.000 0.555 30 L N 0.745 121.950 121.223 -0.029 0.000 2.516 30 L HA -0.066 4.290 4.340 0.027 0.000 0.288 30 L C 1.968 178.849 176.870 0.018 0.000 1.246 30 L CA 0.692 55.532 54.840 -0.000 0.000 0.844 30 L CB 0.296 42.358 42.059 0.006 0.000 1.106 30 L HN 0.236 nan 8.230 nan 0.000 0.509 31 K N 1.390 121.808 120.400 0.030 0.000 2.021 31 K HA 0.028 4.364 4.320 0.027 0.000 0.205 31 K C 0.237 176.865 176.600 0.047 0.000 1.047 31 K CA 0.890 57.195 56.287 0.030 0.000 0.943 31 K CB 0.321 32.835 32.500 0.023 0.000 0.725 31 K HN 0.594 nan 8.250 nan 0.000 0.439 32 N N -0.279 118.461 118.700 0.067 0.000 2.249 32 N HA 0.152 4.908 4.740 0.027 0.000 0.296 32 N C -1.966 173.656 175.510 0.187 0.000 1.051 32 N CA -0.477 52.627 53.050 0.090 0.000 0.815 32 N CB 1.722 40.230 38.487 0.035 0.000 1.487 32 N HN -0.033 nan 8.380 nan 0.000 0.475 33 F N 2.624 122.578 119.950 0.008 0.000 2.434 33 F HA 0.404 4.946 4.527 0.025 0.000 0.355 33 F C -0.995 174.821 175.800 0.028 0.000 1.115 33 F CA -0.784 57.232 58.000 0.026 0.000 1.010 33 F CB 0.818 39.839 39.000 0.035 0.000 1.234 33 F HN 0.069 nan 8.300 nan 0.000 0.439 34 V N 7.787 127.540 119.914 -0.269 0.000 2.347 34 V HA 0.388 4.524 4.120 0.027 0.000 0.280 34 V C 0.191 176.028 176.094 -0.428 0.000 1.021 34 V CA -0.626 61.517 62.300 -0.262 0.000 0.847 34 V CB 1.252 32.983 31.823 -0.154 0.000 0.990 34 V HN 0.542 nan 8.190 nan 0.000 0.444 35 I N 6.096 126.423 120.570 -0.404 0.000 2.336 35 I HA 0.416 4.602 4.170 0.027 0.000 0.292 35 I C -0.459 175.399 176.117 -0.431 0.000 0.991 35 I CA -0.290 60.766 61.300 -0.406 0.000 1.227 35 I CB 1.307 39.160 38.000 -0.245 0.000 1.366 35 I HN 0.355 nan 8.210 nan 0.000 0.466 36 L N 6.348 127.380 121.223 -0.319 0.000 2.345 36 L HA 0.521 4.877 4.340 0.027 0.000 0.274 36 L C -0.861 175.944 176.870 -0.108 0.000 0.999 36 L CA -0.289 54.385 54.840 -0.278 0.000 0.849 36 L CB 1.224 43.164 42.059 -0.197 0.000 1.220 36 L HN 0.580 nan 8.230 nan 0.000 0.422 37 D N 1.528 121.810 120.400 -0.197 0.000 2.645 37 D HA 0.217 4.873 4.640 0.027 0.000 0.228 37 D C 0.410 176.779 176.300 0.115 0.000 1.148 37 D CA -0.568 53.461 54.000 0.048 0.000 0.860 37 D CB 3.003 43.926 40.800 0.204 0.000 1.548 37 D HN 0.407 nan 8.370 nan 0.000 0.460 38 R N 1.287 121.845 120.500 0.097 0.000 2.115 38 R HA 0.000 4.356 4.340 0.027 0.000 0.226 38 R C 0.589 176.970 176.300 0.135 0.000 1.100 38 R CA 1.074 57.221 56.100 0.077 0.000 0.980 38 R CB 0.117 30.430 30.300 0.022 0.000 0.875 38 R HN 0.278 nan 8.270 nan 0.000 0.445 39 V N -1.092 118.920 119.914 0.163 0.000 2.823 39 V HA 0.455 4.591 4.120 0.027 0.000 0.312 39 V C -0.924 175.253 176.094 0.139 0.000 1.072 39 V CA -1.226 61.152 62.300 0.130 0.000 0.937 39 V CB 1.997 33.855 31.823 0.058 0.000 1.013 39 V HN 0.113 nan 8.190 nan 0.000 0.430 40 E N 2.858 123.057 120.200 -0.002 0.000 2.383 40 E HA 0.246 4.612 4.350 0.027 0.000 0.264 40 E C -0.509 175.944 176.600 -0.246 0.000 1.050 40 E CA -0.037 56.170 56.400 -0.322 0.000 0.896 40 E CB 0.545 30.065 29.700 -0.300 0.000 0.982 40 E HN 0.712 nan 8.360 nan 0.000 0.424 41 N N 3.284 121.776 118.700 -0.346 0.000 2.707 41 N HA 0.163 4.919 4.740 0.027 0.000 0.249 41 N C -2.371 173.016 175.510 -0.205 0.000 1.299 41 N CA -1.940 50.993 53.050 -0.194 0.000 0.769 41 N CB 0.970 39.389 38.487 -0.114 0.000 1.236 41 N HN 0.133 nan 8.380 nan 0.000 0.524 42 P HA -0.075 nan 4.420 nan 0.000 0.216 42 P C 1.240 178.479 177.300 -0.102 0.000 1.150 42 P CA 1.317 64.324 63.100 -0.155 0.000 0.837 42 P CB 0.360 31.988 31.700 -0.120 0.000 0.786 43 T N -0.205 114.301 114.554 -0.079 0.000 2.674 43 T HA -0.144 4.222 4.350 0.027 0.000 0.265 43 T C 1.939 176.610 174.700 -0.048 0.000 1.039 43 T CA 1.885 63.953 62.100 -0.054 0.000 1.150 43 T CB -0.953 67.889 68.868 -0.043 0.000 0.864 43 T HN 0.067 nan 8.240 nan 0.000 0.427 44 A N 1.032 123.820 122.820 -0.054 0.000 1.902 44 A HA -0.028 4.308 4.320 0.027 0.000 0.217 44 A C 2.238 179.803 177.584 -0.031 0.000 1.181 44 A CA 1.297 53.311 52.037 -0.039 0.000 0.623 44 A CB -0.832 18.144 19.000 -0.040 0.000 0.818 44 A HN 0.395 nan 8.150 nan 0.000 0.443 45 L N -0.325 120.862 121.223 -0.060 0.000 2.046 45 L HA -0.066 4.290 4.340 0.027 0.000 0.208 45 L C 2.728 179.585 176.870 -0.021 0.000 1.077 45 L CA 2.072 56.886 54.840 -0.042 0.000 0.747 45 L CB -0.782 41.210 42.059 -0.112 0.000 0.896 45 L HN 0.360 nan 8.230 nan 0.000 0.432 46 A N -0.995 121.803 122.820 -0.036 0.000 1.877 46 A HA -0.262 4.074 4.320 0.027 0.000 0.216 46 A C 2.318 179.894 177.584 -0.013 0.000 1.186 46 A CA 1.743 53.766 52.037 -0.024 0.000 0.620 46 A CB -0.738 18.244 19.000 -0.031 0.000 0.822 46 A HN 0.585 nan 8.150 nan 0.000 0.443 47 E N -0.085 120.107 120.200 -0.014 0.000 2.058 47 E HA -0.207 4.159 4.350 0.027 0.000 0.194 47 E C 1.995 178.593 176.600 -0.003 0.000 0.997 47 E CA 1.392 57.785 56.400 -0.010 0.000 0.801 47 E CB -0.241 29.451 29.700 -0.012 0.000 0.746 47 E HN 0.624 nan 8.360 nan 0.000 0.450 48 L N 0.453 121.681 121.223 0.009 0.000 2.012 48 L HA -0.212 4.144 4.340 0.027 0.000 0.210 48 L C 2.707 179.590 176.870 0.022 0.000 1.073 48 L CA 1.505 56.358 54.840 0.022 0.000 0.748 48 L CB -0.337 41.767 42.059 0.075 0.000 0.891 48 L HN 0.090 nan 8.230 nan 0.000 0.431 49 K N -0.165 120.252 120.400 0.028 0.000 2.152 49 K HA -0.166 4.170 4.320 0.027 0.000 0.206 49 K C 2.059 178.664 176.600 0.008 0.000 1.048 49 K CA 1.382 57.684 56.287 0.025 0.000 0.933 49 K CB -0.211 32.300 32.500 0.019 0.000 0.721 49 K HN 0.316 nan 8.250 nan 0.000 0.447 50 A N 0.835 123.655 122.820 0.000 0.000 2.067 50 A HA -0.020 4.316 4.320 0.027 0.000 0.217 50 A C 1.930 179.509 177.584 -0.009 0.000 1.156 50 A CA 0.696 52.730 52.037 -0.005 0.000 0.683 50 A CB -0.369 18.626 19.000 -0.008 0.000 0.808 50 A HN 0.151 nan 8.150 nan 0.000 0.455 51 I N -0.640 119.922 120.570 -0.013 0.000 2.226 51 I HA -0.137 4.049 4.170 0.027 0.000 0.245 51 I C 0.688 176.792 176.117 -0.022 0.000 1.100 51 I CA 1.065 62.352 61.300 -0.021 0.000 1.374 51 I CB -0.022 37.958 38.000 -0.033 0.000 1.057 51 I HN 0.303 nan 8.210 nan 0.000 0.413 52 N N -0.174 118.515 118.700 -0.019 0.000 2.722 52 N HA 0.180 4.936 4.740 0.027 0.000 0.242 52 N C -2.149 173.356 175.510 -0.007 0.000 1.398 52 N CA -1.381 51.658 53.050 -0.018 0.000 0.755 52 N CB 0.975 39.444 38.487 -0.031 0.000 1.268 52 N HN -0.191 nan 8.380 nan 0.000 0.522 53 P HA -0.170 nan 4.420 nan 0.000 0.219 53 P C 1.420 178.723 177.300 0.005 0.000 1.146 53 P CA 0.886 63.987 63.100 0.002 0.000 0.808 53 P CB 0.449 32.148 31.700 -0.000 0.000 0.779 54 K N 0.707 121.108 120.400 0.002 0.000 2.063 54 K HA -0.087 4.249 4.320 0.027 0.000 0.208 54 K C 0.342 176.949 176.600 0.011 0.000 1.048 54 K CA 0.993 57.283 56.287 0.004 0.000 0.928 54 K CB -0.831 31.669 32.500 0.000 0.000 0.713 54 K HN -0.014 nan 8.250 nan 0.000 0.442 55 V N 3.704 123.625 119.914 0.011 0.000 2.673 55 V HA -0.073 4.063 4.120 0.027 0.000 0.303 55 V C 0.058 176.178 176.094 0.044 0.000 1.046 55 V CA -0.121 62.194 62.300 0.026 0.000 1.126 55 V CB 0.523 32.358 31.823 0.021 0.000 0.934 55 V HN 0.306 nan 8.190 nan 0.000 0.487 56 N N 5.179 123.912 118.700 0.054 0.000 2.437 56 N HA 0.403 5.159 4.740 0.027 0.000 0.243 56 N C -0.540 175.024 175.510 0.090 0.000 1.041 56 N CA -0.089 52.993 53.050 0.054 0.000 0.940 56 N CB 0.996 39.505 38.487 0.036 0.000 1.133 56 N HN 0.535 nan 8.380 nan 0.000 0.506 57 I N 1.666 122.292 120.570 0.094 0.000 2.321 57 I HA 0.218 4.404 4.170 0.027 0.000 0.291 57 I C 0.439 176.591 176.117 0.057 0.000 0.998 57 I CA -0.597 60.779 61.300 0.127 0.000 1.227 57 I CB 1.103 39.208 38.000 0.175 0.000 1.368 57 I HN 0.320 nan 8.210 nan 0.000 0.466 58 T N 2.866 117.431 114.554 0.018 0.000 2.841 58 T HA 0.569 4.935 4.350 0.027 0.000 0.283 58 T C -0.859 173.814 174.700 -0.045 0.000 1.000 58 T CA -0.658 61.419 62.100 -0.039 0.000 0.977 58 T CB 1.996 70.817 68.868 -0.078 0.000 0.979 58 T HN 0.289 nan 8.240 nan 0.000 0.446 59 F N 2.411 122.243 119.950 -0.197 0.000 2.469 59 F HA 0.652 5.191 4.527 0.019 0.000 0.332 59 F C -0.741 174.911 175.800 -0.246 0.000 1.103 59 F CA -0.588 57.319 58.000 -0.154 0.000 0.979 59 F CB 1.363 40.299 39.000 -0.107 0.000 1.137 59 F HN 0.783 nan 8.300 nan 0.000 0.463 60 H N 1.770 120.389 119.070 -0.752 0.000 2.679 60 H HA 0.270 4.841 4.556 0.025 0.000 0.360 60 H C -0.428 174.515 175.328 -0.643 0.000 1.105 60 H CA -0.866 54.908 56.048 -0.457 0.000 1.196 60 H CB 1.738 31.328 29.762 -0.287 0.000 1.636 60 H HN 0.561 nan 8.280 nan 0.000 0.531 61 T N 2.071 116.585 114.554 -0.067 0.000 2.916 61 T HA 0.198 4.564 4.350 0.027 0.000 0.303 61 T C -1.230 173.527 174.700 0.095 0.000 1.025 61 T CA 0.152 62.283 62.100 0.051 0.000 1.142 61 T CB -0.061 68.921 68.868 0.190 0.000 0.947 61 T HN 0.471 nan 8.240 nan 0.000 0.544 62 Y N 3.754 124.006 120.300 -0.079 0.000 2.399 62 Y HA 0.411 4.979 4.550 0.030 0.000 0.327 62 Y C -1.465 174.414 175.900 -0.035 0.000 1.111 62 Y CA -1.882 56.173 58.100 -0.074 0.000 1.047 62 Y CB 1.642 40.028 38.460 -0.122 0.000 1.259 62 Y HN 0.615 nan 8.280 nan 0.000 0.434 63 D N 4.712 124.892 120.400 -0.366 0.000 2.414 63 D HA 0.249 4.905 4.640 0.027 0.000 0.232 63 D C 0.876 176.770 176.300 -0.677 0.000 1.070 63 D CA -0.265 53.501 54.000 -0.390 0.000 0.839 63 D CB 1.581 42.279 40.800 -0.171 0.000 1.079 63 D HN 0.458 nan 8.370 nan 0.000 0.521 64 V N 2.095 121.613 119.914 -0.660 0.000 3.241 64 V HA -0.079 4.058 4.120 0.027 0.000 0.269 64 V C 1.545 177.470 176.094 -0.281 0.000 1.151 64 V CA 1.846 63.808 62.300 -0.564 0.000 1.158 64 V CB -1.427 30.222 31.823 -0.290 0.000 0.764 64 V HN 0.666 nan 8.190 nan 0.000 0.508 65 T N -0.717 113.708 114.554 -0.214 0.000 3.129 65 T HA 0.219 4.585 4.350 0.027 0.000 0.251 65 T C 0.655 175.291 174.700 -0.106 0.000 1.117 65 T CA 0.437 62.459 62.100 -0.130 0.000 1.034 65 T CB -0.669 68.144 68.868 -0.092 0.000 0.968 65 T HN 0.857 nan 8.240 nan 0.000 0.526 66 V N -0.749 119.093 119.914 -0.120 0.000 3.051 66 V HA 0.506 4.642 4.120 0.027 0.000 0.306 66 V C -2.541 173.531 176.094 -0.037 0.000 1.083 66 V CA -2.352 59.913 62.300 -0.059 0.000 1.104 66 V CB -0.091 31.714 31.823 -0.029 0.000 1.027 66 V HN 0.032 nan 8.190 nan 0.000 0.483 67 P HA 0.199 nan 4.420 nan 0.000 0.270 67 P C 1.162 178.463 177.300 0.002 0.000 1.223 67 P CA 0.154 63.244 63.100 -0.017 0.000 0.785 67 P CB 0.480 32.171 31.700 -0.015 0.000 0.923 68 V N -0.002 119.909 119.914 -0.004 0.000 2.324 68 V HA -0.313 3.823 4.120 0.027 0.000 0.250 68 V C 2.125 178.231 176.094 0.020 0.000 1.060 68 V CA 2.326 64.632 62.300 0.010 0.000 1.042 68 V CB -2.439 29.382 31.823 -0.004 0.000 0.650 68 V HN 0.576 nan 8.190 nan 0.000 0.450 69 A N 0.055 122.880 122.820 0.008 0.000 1.969 69 A HA -0.213 4.123 4.320 0.027 0.000 0.218 69 A C 2.306 179.904 177.584 0.024 0.000 1.169 69 A CA 1.797 53.840 52.037 0.008 0.000 0.635 69 A CB -0.561 18.438 19.000 -0.002 0.000 0.810 69 A HN 0.702 nan 8.150 nan 0.000 0.445 70 E N -0.216 120.003 120.200 0.032 0.000 2.107 70 E HA -0.104 4.262 4.350 0.027 0.000 0.191 70 E C 2.089 178.732 176.600 0.072 0.000 0.982 70 E CA 1.129 57.557 56.400 0.047 0.000 0.809 70 E CB -0.051 29.678 29.700 0.048 0.000 0.756 70 E HN 0.540 nan 8.360 nan 0.000 0.459 71 S N 0.576 116.337 115.700 0.102 0.000 2.368 71 S HA -0.151 4.336 4.470 0.027 0.000 0.225 71 S C 1.721 176.340 174.600 0.031 0.000 1.030 71 S CA 1.209 59.474 58.200 0.108 0.000 0.999 71 S CB -0.133 63.166 63.200 0.164 0.000 0.844 71 S HN 0.235 nan 8.310 nan 0.000 0.459 72 K N 1.110 121.551 120.400 0.068 0.000 2.103 72 K HA -0.106 4.230 4.320 0.027 0.000 0.207 72 K C 2.236 178.912 176.600 0.128 0.000 1.048 72 K CA 1.071 57.442 56.287 0.139 0.000 0.930 72 K CB -0.121 32.425 32.500 0.077 0.000 0.716 72 K HN 0.229 nan 8.250 nan 0.000 0.444 73 K N 0.996 121.430 120.400 0.057 0.000 2.097 73 K HA -0.148 4.188 4.320 0.027 0.000 0.205 73 K C 2.145 178.735 176.600 -0.016 0.000 1.050 73 K CA 0.843 57.152 56.287 0.037 0.000 0.938 73 K CB -0.031 32.483 32.500 0.023 0.000 0.718 73 K HN 0.003 nan 8.250 nan 0.000 0.442 74 L N 1.553 122.734 121.223 -0.070 0.000 2.027 74 L HA -0.116 4.240 4.340 0.027 0.000 0.206 74 L C 1.932 178.639 176.870 -0.272 0.000 1.074 74 L CA 1.489 56.216 54.840 -0.189 0.000 0.745 74 L CB -0.396 41.504 42.059 -0.265 0.000 0.898 74 L HN 0.190 nan 8.230 nan 0.000 0.433 75 L N -0.380 120.685 121.223 -0.263 0.000 2.083 75 L HA -0.247 4.109 4.340 0.027 0.000 0.209 75 L C 2.654 179.277 176.870 -0.412 0.000 1.083 75 L CA 1.718 56.333 54.840 -0.375 0.000 0.752 75 L CB -0.640 41.160 42.059 -0.433 0.000 0.899 75 L HN 0.351 nan 8.230 nan 0.000 0.433 76 K N 0.442 120.728 120.400 -0.191 0.000 2.063 76 K HA -0.247 4.089 4.320 0.027 0.000 0.208 76 K C 2.338 178.929 176.600 -0.015 0.000 1.048 76 K CA 1.375 57.669 56.287 0.010 0.000 0.928 76 K CB -0.028 32.607 32.500 0.226 0.000 0.713 76 K HN 0.035 nan 8.250 nan 0.000 0.442 77 K N 1.027 121.392 120.400 -0.058 0.000 2.063 77 K HA -0.158 4.178 4.320 0.027 0.000 0.208 77 K C 2.023 178.574 176.600 -0.082 0.000 1.048 77 K CA 1.681 57.936 56.287 -0.053 0.000 0.928 77 K CB -0.211 32.252 32.500 -0.062 0.000 0.713 77 K HN 0.250 nan 8.250 nan 0.000 0.442 78 I N -0.059 120.398 120.570 -0.189 0.000 2.202 78 I HA -0.247 3.939 4.170 0.027 0.000 0.242 78 I C 2.136 178.120 176.117 -0.222 0.000 1.091 78 I CA 1.083 62.241 61.300 -0.236 0.000 1.368 78 I CB -0.302 37.462 38.000 -0.393 0.000 1.058 78 I HN 0.003 nan 8.210 nan 0.000 0.410 79 F N 1.232 121.000 119.950 -0.303 0.000 2.171 79 F HA -0.226 4.317 4.527 0.026 0.000 0.300 79 F C 2.176 177.925 175.800 -0.086 0.000 1.090 79 F CA 1.471 59.341 58.000 -0.217 0.000 1.293 79 F CB -0.477 38.321 39.000 -0.337 0.000 1.013 79 F HN 0.095 nan 8.300 nan 0.000 0.486 80 D N -0.578 119.882 120.400 0.100 0.000 2.178 80 D HA -0.137 4.519 4.640 0.027 0.000 0.201 80 D C 2.196 178.519 176.300 0.040 0.000 0.980 80 D CA 0.898 54.945 54.000 0.078 0.000 0.842 80 D CB -0.221 40.617 40.800 0.063 0.000 0.948 80 D HN 0.228 nan 8.370 nan 0.000 0.472 81 Q N -0.297 119.507 119.800 0.006 0.000 2.123 81 Q HA 0.128 4.484 4.340 0.027 0.000 0.196 81 Q C 2.421 178.413 176.000 -0.015 0.000 0.958 81 Q CA 0.453 56.256 55.803 -0.001 0.000 0.841 81 Q CB -0.092 28.645 28.738 -0.002 0.000 0.915 81 Q HN 0.342 nan 8.270 nan 0.000 0.455 82 L N 0.030 121.219 121.223 -0.057 0.000 2.375 82 L HA -0.026 4.330 4.340 0.027 0.000 0.215 82 L C 0.722 177.572 176.870 -0.033 0.000 1.108 82 L CA 0.369 55.166 54.840 -0.071 0.000 0.830 82 L CB 0.014 41.974 42.059 -0.166 0.000 0.959 82 L HN 0.111 nan 8.230 nan 0.000 0.457 83 K N -1.256 119.148 120.400 0.007 0.000 5.503 83 K HA -0.201 4.136 4.320 0.027 0.000 0.447 83 K C 0.690 177.376 176.600 0.144 0.000 0.396 83 K CA 2.107 58.449 56.287 0.091 0.000 1.904 83 K CB -1.977 30.569 32.500 0.076 0.000 0.786 83 K HN 0.542 nan 8.250 nan 0.000 0.639 84 T N -1.172 113.411 114.554 0.048 0.000 2.907 84 T HA 0.745 5.112 4.350 0.027 0.000 0.292 84 T C -0.248 174.404 174.700 -0.080 0.000 1.043 84 T CA -0.735 61.422 62.100 0.096 0.000 1.003 84 T CB 2.914 71.851 68.868 0.115 0.000 1.084 84 T HN -0.019 nan 8.240 nan 0.000 0.483 85 V N 1.937 121.870 119.914 0.032 0.000 2.638 85 V HA 0.372 4.508 4.120 0.027 0.000 0.306 85 V C -0.059 176.250 176.094 0.358 0.000 1.052 85 V CA -0.689 61.634 62.300 0.038 0.000 0.885 85 V CB 1.995 33.648 31.823 -0.283 0.000 0.999 85 V HN 1.050 nan 8.190 nan 0.000 0.424 86 D N 3.115 123.640 120.400 0.208 0.000 2.262 86 D HA 0.262 4.918 4.640 0.027 0.000 0.212 86 D C 0.219 176.612 176.300 0.155 0.000 0.964 86 D CA 1.288 55.363 54.000 0.124 0.000 0.875 86 D CB 1.131 41.971 40.800 0.067 0.000 0.996 86 D HN 0.403 nan 8.370 nan 0.000 0.497 87 I N 1.033 121.759 120.570 0.260 0.000 2.656 87 I HA 0.228 4.414 4.170 0.027 0.000 0.292 87 I C -1.346 174.947 176.117 0.293 0.000 1.144 87 I CA -1.031 60.426 61.300 0.262 0.000 1.038 87 I CB 3.018 41.113 38.000 0.157 0.000 1.244 87 I HN -0.218 nan 8.210 nan 0.000 0.420 88 L N 7.207 128.626 121.223 0.327 0.000 2.313 88 L HA 0.645 5.002 4.340 0.027 0.000 0.283 88 L C -1.111 175.799 176.870 0.067 0.000 1.013 88 L CA -0.058 54.869 54.840 0.146 0.000 0.816 88 L CB 1.308 43.428 42.059 0.101 0.000 1.236 88 L HN 0.422 nan 8.230 nan 0.000 0.419 89 I N 5.204 125.769 120.570 -0.008 0.000 2.354 89 I HA 0.356 4.542 4.170 0.027 0.000 0.286 89 I C -0.465 175.660 176.117 0.014 0.000 1.007 89 I CA -0.506 60.729 61.300 -0.109 0.000 1.167 89 I CB 1.036 38.703 38.000 -0.556 0.000 1.320 89 I HN 0.551 nan 8.210 nan 0.000 0.458 90 N N 5.491 124.234 118.700 0.072 0.000 2.462 90 N HA 0.273 5.029 4.740 0.027 0.000 0.242 90 N C 0.642 176.261 175.510 0.181 0.000 1.010 90 N CA 0.001 53.135 53.050 0.139 0.000 0.939 90 N CB 1.937 40.497 38.487 0.122 0.000 1.127 90 N HN 0.873 nan 8.380 nan 0.000 0.509 91 G N 0.007 108.972 108.800 0.275 0.000 3.441 91 G HA2 0.248 4.224 3.960 0.027 0.000 0.263 91 G HA3 0.248 4.224 3.960 0.027 0.000 0.263 91 G C 0.434 175.474 174.900 0.233 0.000 1.014 91 G CA -0.130 45.167 45.100 0.329 0.000 0.833 91 G HN 0.601 nan 8.290 nan 0.000 0.514 92 A N 0.173 123.094 122.820 0.169 0.000 2.462 92 A HA 0.686 5.022 4.320 0.027 0.000 0.243 92 A C 0.629 178.271 177.584 0.096 0.000 1.076 92 A CA 0.623 52.726 52.037 0.110 0.000 0.773 92 A CB 0.423 19.459 19.000 0.061 0.000 1.010 92 A HN 1.160 nan 8.150 nan 0.000 0.493 93 G N 0.446 109.301 108.800 0.090 0.000 2.702 93 G HA2 0.569 4.545 3.960 0.027 0.000 0.296 93 G HA3 0.569 4.545 3.960 0.027 0.000 0.296 93 G C -0.885 174.074 174.900 0.098 0.000 1.463 93 G CA -0.107 45.056 45.100 0.104 0.000 0.890 93 G HN 1.495 nan 8.290 nan 0.000 0.534 94 I N -1.360 119.280 120.570 0.118 0.000 2.892 94 I HA 0.867 5.053 4.170 0.027 0.000 0.306 94 I C -1.287 174.904 176.117 0.123 0.000 1.078 94 I CA -1.471 59.880 61.300 0.085 0.000 1.032 94 I CB 2.712 40.749 38.000 0.061 0.000 1.229 94 I HN 0.480 nan 8.210 nan 0.000 0.435 95 L N 3.582 124.776 121.223 -0.049 0.000 2.427 95 L HA 0.562 4.918 4.340 0.027 0.000 0.264 95 L C -1.933 174.867 176.870 -0.117 0.000 0.989 95 L CA 0.080 54.773 54.840 -0.244 0.000 0.865 95 L CB 0.985 42.569 42.059 -0.792 0.000 1.209 95 L HN 0.813 nan 8.230 nan 0.000 0.430 96 D N 2.593 123.000 120.400 0.012 0.000 2.349 96 D HA 0.092 4.748 4.640 0.027 0.000 0.224 96 D C -0.327 176.043 176.300 0.118 0.000 1.323 96 D CA -0.275 53.753 54.000 0.046 0.000 0.917 96 D CB 1.196 42.021 40.800 0.041 0.000 1.524 96 D HN 0.389 nan 8.370 nan 0.000 0.505 97 D N 0.416 120.907 120.400 0.151 0.000 2.363 97 D HA 0.038 4.694 4.640 0.027 0.000 0.226 97 D C 1.312 177.839 176.300 0.379 0.000 1.020 97 D CA 0.483 54.645 54.000 0.270 0.000 0.892 97 D CB 0.059 41.057 40.800 0.331 0.000 0.900 97 D HN 0.591 nan 8.370 nan 0.000 0.531 98 H N -0.540 118.621 119.070 0.152 0.000 2.548 98 H HA 0.140 4.719 4.556 0.038 0.000 0.268 98 H C 0.338 175.727 175.328 0.101 0.000 0.975 98 H CA 0.296 56.409 56.048 0.109 0.000 1.195 98 H CB 0.488 30.290 29.762 0.066 0.000 1.397 98 H HN 0.085 nan 8.280 nan 0.000 0.572 99 Q N 1.134 121.069 119.800 0.226 0.000 2.706 99 Q HA 0.173 4.529 4.340 0.027 0.000 0.250 99 Q C 0.531 176.618 176.000 0.145 0.000 1.120 99 Q CA -0.271 55.623 55.803 0.152 0.000 0.972 99 Q CB 1.167 29.973 28.738 0.113 0.000 1.173 99 Q HN 0.459 nan 8.270 nan 0.000 0.522 100 I N 0.195 120.858 120.570 0.155 0.000 2.133 100 I HA -0.291 3.895 4.170 0.027 0.000 0.238 100 I C 1.678 177.855 176.117 0.100 0.000 1.074 100 I CA 1.317 62.705 61.300 0.146 0.000 1.342 100 I CB 0.182 38.285 38.000 0.171 0.000 1.053 100 I HN 0.463 nan 8.210 nan 0.000 0.404 101 E N 0.447 120.695 120.200 0.080 0.000 2.077 101 E HA -0.240 4.126 4.350 0.027 0.000 0.193 101 E C 2.233 178.859 176.600 0.042 0.000 0.989 101 E CA 1.141 57.572 56.400 0.051 0.000 0.800 101 E CB -0.173 29.550 29.700 0.037 0.000 0.746 101 E HN 0.259 nan 8.360 nan 0.000 0.452 102 R N -0.110 120.420 120.500 0.050 0.000 2.115 102 R HA -0.076 4.280 4.340 0.027 0.000 0.226 102 R C 1.908 178.237 176.300 0.049 0.000 1.100 102 R CA 1.605 57.728 56.100 0.038 0.000 0.980 102 R CB -0.212 30.113 30.300 0.041 0.000 0.875 102 R HN 0.111 nan 8.270 nan 0.000 0.445 103 T N 1.329 115.928 114.554 0.076 0.000 2.684 103 T HA -0.137 4.229 4.350 0.027 0.000 0.267 103 T C 1.771 176.515 174.700 0.073 0.000 1.036 103 T CA 1.750 63.904 62.100 0.091 0.000 1.148 103 T CB -0.119 68.824 68.868 0.125 0.000 0.863 103 T HN 0.210 nan 8.240 nan 0.000 0.436 104 I N 1.075 121.688 120.570 0.071 0.000 2.252 104 I HA -0.137 4.049 4.170 0.027 0.000 0.245 104 I C 2.904 179.044 176.117 0.038 0.000 1.102 104 I CA 0.990 62.342 61.300 0.086 0.000 1.385 104 I CB -0.481 37.571 38.000 0.087 0.000 1.064 104 I HN 0.187 nan 8.210 nan 0.000 0.414 105 A N 1.058 123.878 122.820 0.000 0.000 1.902 105 A HA -0.169 4.168 4.320 0.027 0.000 0.217 105 A C 2.286 179.846 177.584 -0.041 0.000 1.181 105 A CA 1.597 53.608 52.037 -0.044 0.000 0.623 105 A CB -0.697 18.280 19.000 -0.039 0.000 0.818 105 A HN 0.382 nan 8.150 nan 0.000 0.443 106 I N -0.616 119.949 120.570 -0.009 0.000 2.235 106 I HA -0.150 4.036 4.170 0.027 0.000 0.241 106 I C 1.875 178.000 176.117 0.013 0.000 1.085 106 I CA 1.086 62.381 61.300 -0.010 0.000 1.378 106 I CB -0.359 37.645 38.000 0.007 0.000 1.076 106 I HN 0.235 nan 8.210 nan 0.000 0.415 107 N N 0.124 118.848 118.700 0.040 0.000 2.354 107 N HA -0.066 4.690 4.740 0.027 0.000 0.179 107 N C 1.331 176.896 175.510 0.092 0.000 1.021 107 N CA 1.148 54.222 53.050 0.039 0.000 0.887 107 N CB 0.066 38.546 38.487 -0.011 0.000 0.974 107 N HN 0.403 nan 8.380 nan 0.000 0.437 108 F N -0.006 119.886 119.950 -0.097 0.000 2.495 108 F HA 0.063 4.603 4.527 0.023 0.000 0.271 108 F C 1.777 177.477 175.800 -0.167 0.000 0.889 108 F CA 0.108 58.028 58.000 -0.133 0.000 1.129 108 F CB -0.162 38.767 39.000 -0.118 0.000 1.169 108 F HN -0.167 nan 8.300 nan 0.000 0.781 109 T N 0.411 114.778 114.554 -0.312 0.000 2.720 109 T HA -0.141 4.225 4.350 0.027 0.000 0.268 109 T C 1.888 176.439 174.700 -0.249 0.000 1.037 109 T CA 1.516 63.353 62.100 -0.439 0.000 1.144 109 T CB -1.102 67.566 68.868 -0.334 0.000 0.864 109 T HN 0.511 nan 8.240 nan 0.000 0.444 110 G N 0.995 109.711 108.800 -0.140 0.000 2.408 110 G HA2 -0.104 3.873 3.960 0.027 0.000 0.217 110 G HA3 -0.104 3.873 3.960 0.027 0.000 0.217 110 G C 1.529 176.394 174.900 -0.059 0.000 1.150 110 G CA 0.544 45.585 45.100 -0.099 0.000 0.776 110 G HN 0.475 nan 8.290 nan 0.000 0.542 111 L N 0.528 121.726 121.223 -0.042 0.000 2.017 111 L HA -0.057 4.299 4.340 0.027 0.000 0.208 111 L C 2.906 179.739 176.870 -0.061 0.000 1.073 111 L CA 1.056 55.897 54.840 0.001 0.000 0.745 111 L CB -0.216 41.867 42.059 0.042 0.000 0.894 111 L HN 0.097 nan 8.230 nan 0.000 0.432 112 V N 0.562 120.315 119.914 -0.268 0.000 2.332 112 V HA -0.310 3.826 4.120 0.027 0.000 0.248 112 V C 2.296 178.300 176.094 -0.150 0.000 1.055 112 V CA 2.107 64.127 62.300 -0.466 0.000 1.038 112 V CB -0.900 30.497 31.823 -0.712 0.000 0.651 112 V HN 0.535 nan 8.190 nan 0.000 0.450 113 N N -0.071 118.558 118.700 -0.119 0.000 2.216 113 N HA -0.111 4.645 4.740 0.027 0.000 0.183 113 N C 1.928 177.455 175.510 0.029 0.000 1.017 113 N CA 1.814 54.838 53.050 -0.043 0.000 0.861 113 N CB -0.569 37.883 38.487 -0.058 0.000 0.986 113 N HN 0.472 nan 8.380 nan 0.000 0.428 114 T N 0.155 114.746 114.554 0.061 0.000 2.788 114 T HA -0.082 4.284 4.350 0.027 0.000 0.268 114 T C 1.888 176.634 174.700 0.076 0.000 1.044 114 T CA 1.479 63.642 62.100 0.105 0.000 1.139 114 T CB -0.495 68.468 68.868 0.158 0.000 0.867 114 T HN 0.273 nan 8.240 nan 0.000 0.454 115 T N 1.909 116.530 114.554 0.112 0.000 2.708 115 T HA -0.121 4.246 4.350 0.027 0.000 0.266 115 T C 2.322 177.105 174.700 0.140 0.000 1.037 115 T CA 1.704 63.903 62.100 0.166 0.000 1.146 115 T CB -0.752 68.316 68.868 0.334 0.000 0.865 115 T HN 0.396 nan 8.240 nan 0.000 0.435 116 T N 2.000 116.630 114.554 0.127 0.000 2.720 116 T HA -0.084 4.282 4.350 0.027 0.000 0.268 116 T C 2.347 177.076 174.700 0.050 0.000 1.037 116 T CA 1.252 63.407 62.100 0.090 0.000 1.144 116 T CB -0.565 68.339 68.868 0.059 0.000 0.864 116 T HN 0.438 nan 8.240 nan 0.000 0.444 117 A N 0.930 123.777 122.820 0.046 0.000 1.877 117 A HA 0.020 4.356 4.320 0.027 0.000 0.216 117 A C 2.294 179.922 177.584 0.074 0.000 1.186 117 A CA 1.234 53.300 52.037 0.049 0.000 0.620 117 A CB -0.791 18.245 19.000 0.061 0.000 0.822 117 A HN 0.530 nan 8.150 nan 0.000 0.443 118 I N -0.381 120.202 120.570 0.022 0.000 2.614 118 I HA -0.135 4.051 4.170 0.027 0.000 0.258 118 I C 1.823 177.918 176.117 -0.036 0.000 1.189 118 I CA 0.507 61.763 61.300 -0.073 0.000 1.462 118 I CB 0.021 37.809 38.000 -0.355 0.000 1.092 118 I HN 0.213 nan 8.210 nan 0.000 0.442 119 L N 0.299 121.552 121.223 0.050 0.000 2.191 119 L HA -0.252 4.104 4.340 0.027 0.000 0.212 119 L C 1.879 178.749 176.870 -0.001 0.000 1.103 119 L CA 1.705 56.605 54.840 0.100 0.000 0.769 119 L CB -1.296 40.822 42.059 0.098 0.000 0.908 119 L HN 0.291 nan 8.230 nan 0.000 0.438 120 D N -0.513 119.813 120.400 -0.124 0.000 2.218 120 D HA -0.185 4.471 4.640 0.027 0.000 0.204 120 D C 1.906 177.879 176.300 -0.546 0.000 0.976 120 D CA 1.177 54.960 54.000 -0.362 0.000 0.853 120 D CB 0.034 40.506 40.800 -0.548 0.000 0.939 120 D HN 0.290 nan 8.370 nan 0.000 0.481 121 F N -2.259 117.499 119.950 -0.321 0.000 2.714 121 F HA 0.130 4.673 4.527 0.027 0.000 0.294 121 F C 1.534 177.273 175.800 -0.102 0.000 1.120 121 F CA -0.165 57.547 58.000 -0.480 0.000 1.398 121 F CB 0.160 38.352 39.000 -1.346 0.000 1.120 121 F HN 0.012 nan 8.300 nan 0.000 0.589 122 W N -0.181 121.125 121.300 0.010 0.000 2.871 122 W HA 0.191 4.867 4.660 0.027 0.000 0.267 122 W C 0.434 176.963 176.519 0.017 0.000 1.180 122 W CA -0.242 57.135 57.345 0.053 0.000 1.463 122 W CB -0.560 28.961 29.460 0.102 0.000 0.966 122 W HN -0.303 nan 8.180 nan 0.000 0.605 123 D N 2.196 122.722 120.400 0.210 0.000 2.502 123 D HA -0.097 4.559 4.640 0.027 0.000 0.249 123 D C 1.522 177.862 176.300 0.067 0.000 1.188 123 D CA 0.684 54.748 54.000 0.107 0.000 0.890 123 D CB 0.970 41.801 40.800 0.051 0.000 1.140 123 D HN 0.265 nan 8.370 nan 0.000 0.505 124 K N 3.811 124.240 120.400 0.049 0.000 2.283 124 K HA -0.122 4.214 4.320 0.027 0.000 0.202 124 K C 1.441 178.050 176.600 0.015 0.000 1.048 124 K CA 0.708 57.011 56.287 0.027 0.000 0.948 124 K CB 0.082 32.589 32.500 0.011 0.000 0.742 124 K HN 0.279 nan 8.250 nan 0.000 0.458 125 R N 0.960 121.467 120.500 0.012 0.000 2.237 125 R HA -0.008 4.348 4.340 0.027 0.000 0.219 125 R C 1.035 177.333 176.300 -0.004 0.000 1.080 125 R CA 1.159 57.260 56.100 0.002 0.000 0.995 125 R CB 0.002 30.303 30.300 0.001 0.000 0.875 125 R HN 0.257 nan 8.270 nan 0.000 0.462 126 K N -0.837 119.560 120.400 -0.006 0.000 2.399 126 K HA 0.202 4.538 4.320 0.027 0.000 0.204 126 K C 0.531 177.125 176.600 -0.010 0.000 1.023 126 K CA 0.402 56.677 56.287 -0.020 0.000 1.127 126 K CB 1.500 33.972 32.500 -0.045 0.000 0.856 126 K HN 0.235 nan 8.250 nan 0.000 0.514 127 G N 0.975 109.778 108.800 0.005 0.000 2.157 127 G HA2 -0.231 3.745 3.960 0.027 0.000 0.239 127 G HA3 -0.231 3.745 3.960 0.027 0.000 0.239 127 G C 0.413 175.334 174.900 0.035 0.000 0.982 127 G CA -0.316 44.793 45.100 0.015 0.000 0.650 127 G HN 0.480 nan 8.290 nan 0.000 0.527 128 G N -0.008 108.822 108.800 0.050 0.000 2.599 128 G HA2 0.589 4.565 3.960 0.027 0.000 0.264 128 G HA3 0.589 4.565 3.960 0.027 0.000 0.264 128 G C -0.507 174.445 174.900 0.087 0.000 1.200 128 G CA -0.253 44.908 45.100 0.101 0.000 0.896 128 G HN 0.148 nan 8.290 nan 0.000 0.536 129 P HA 0.171 nan 4.420 nan 0.000 0.255 129 P C 1.028 178.278 177.300 -0.084 0.000 1.248 129 P CA 0.885 64.001 63.100 0.026 0.000 0.807 129 P CB 0.187 31.923 31.700 0.060 0.000 1.150 130 G N -0.629 108.109 108.800 -0.102 0.000 2.782 130 G HA2 0.197 4.173 3.960 0.027 0.000 0.228 130 G HA3 0.197 4.173 3.960 0.027 0.000 0.228 130 G C -0.191 174.220 174.900 -0.816 0.000 1.372 130 G CA -0.597 44.349 45.100 -0.257 0.000 0.862 130 G HN 0.646 nan 8.290 nan 0.000 0.547 131 G N -1.978 106.283 108.800 -0.897 0.000 2.341 131 G HA2 0.658 4.634 3.960 0.027 0.000 0.299 131 G HA3 0.658 4.634 3.960 0.027 0.000 0.299 131 G C -1.593 172.860 174.900 -0.744 0.000 1.274 131 G CA -0.165 44.010 45.100 -1.542 0.000 0.853 131 G HN 1.391 nan 8.290 nan 0.000 0.493 132 I N 0.417 120.644 120.570 -0.571 0.000 2.569 132 I HA 0.501 4.687 4.170 0.027 0.000 0.290 132 I C -0.822 175.343 176.117 0.079 0.000 1.088 132 I CA -0.609 60.621 61.300 -0.116 0.000 1.047 132 I CB 2.344 40.335 38.000 -0.014 0.000 1.237 132 I HN 0.275 nan 8.210 nan 0.000 0.421 133 I N 5.073 125.646 120.570 0.005 0.000 2.436 133 I HA 0.587 4.773 4.170 0.027 0.000 0.289 133 I C -0.105 175.812 176.117 -0.334 0.000 1.010 133 I CA -0.626 60.669 61.300 -0.007 0.000 1.098 133 I CB 2.029 40.084 38.000 0.091 0.000 1.266 133 I HN 0.610 nan 8.210 nan 0.000 0.434 134 A N 5.972 128.611 122.820 -0.302 0.000 2.256 134 A HA 0.573 4.910 4.320 0.027 0.000 0.317 134 A C -0.683 176.833 177.584 -0.113 0.000 1.318 134 A CA -0.634 51.159 52.037 -0.407 0.000 0.894 134 A CB 0.182 19.104 19.000 -0.129 0.000 1.165 134 A HN 0.666 nan 8.150 nan 0.000 0.525 135 N N 2.234 120.883 118.700 -0.085 0.000 2.425 135 N HA 0.340 5.096 4.740 0.027 0.000 0.268 135 N C -0.584 174.936 175.510 0.016 0.000 0.991 135 N CA -0.188 52.871 53.050 0.015 0.000 0.931 135 N CB 1.409 39.926 38.487 0.050 0.000 1.130 135 N HN 0.596 nan 8.380 nan 0.000 0.493 136 I N 2.512 123.114 120.570 0.053 0.000 2.347 136 I HA 0.102 4.288 4.170 0.027 0.000 0.294 136 I C 0.805 176.934 176.117 0.020 0.000 1.090 136 I CA -0.334 60.986 61.300 0.033 0.000 1.314 136 I CB -0.055 38.035 38.000 0.149 0.000 1.423 136 I HN 0.416 nan 8.210 nan 0.000 0.503 137 C N 3.381 122.667 119.300 -0.025 0.000 2.345 137 C HA 0.618 5.095 4.460 0.027 0.000 0.075 137 C C 0.837 175.765 174.990 -0.102 0.000 2.384 137 C CA -0.094 58.885 59.018 -0.066 0.000 1.667 137 C CB 0.944 28.645 27.740 -0.064 0.000 2.559 137 C HN 0.808 nan 8.230 nan 0.000 0.305 138 S N -1.289 114.301 115.700 -0.184 0.000 2.715 138 S HA 0.170 4.656 4.470 0.027 0.000 0.290 138 S C 0.106 174.428 174.600 -0.464 0.000 1.008 138 S CA 0.098 58.176 58.200 -0.203 0.000 0.850 138 S CB 0.433 63.562 63.200 -0.120 0.000 1.059 138 S HN 1.239 nan 8.310 nan 0.000 0.455 139 V N 2.032 121.680 119.914 -0.444 0.000 2.688 139 V HA -0.045 4.091 4.120 0.027 0.000 0.256 139 V C 2.382 178.229 176.094 -0.413 0.000 1.084 139 V CA 2.569 64.466 62.300 -0.673 0.000 1.103 139 V CB -2.172 29.534 31.823 -0.195 0.000 0.688 139 V HN 1.216 nan 8.190 nan 0.000 0.480 140 T N -1.693 112.751 114.554 -0.183 0.000 3.007 140 T HA 0.029 4.395 4.350 0.027 0.000 0.270 140 T C 1.821 176.480 174.700 -0.069 0.000 1.107 140 T CA 1.298 63.372 62.100 -0.044 0.000 1.118 140 T CB -0.714 68.201 68.868 0.080 0.000 0.889 140 T HN 0.676 nan 8.240 nan 0.000 0.506 141 G N -0.257 108.437 108.800 -0.176 0.000 2.650 141 G HA2 0.173 4.149 3.960 0.027 0.000 0.214 141 G HA3 0.173 4.149 3.960 0.027 0.000 0.214 141 G C 0.880 175.931 174.900 0.251 0.000 1.136 141 G CA 0.053 45.130 45.100 -0.038 0.000 0.789 141 G HN 0.505 nan 8.290 nan 0.000 0.536 142 F N 0.772 120.816 119.950 0.157 0.000 2.188 142 F HA 0.270 4.817 4.527 0.033 0.000 0.289 142 F C 0.597 176.445 175.800 0.080 0.000 1.082 142 F CA -0.527 57.576 58.000 0.172 0.000 1.282 142 F CB -0.656 38.436 39.000 0.154 0.000 1.060 142 F HN -0.023 nan 8.300 nan 0.000 0.493 143 N N -0.892 117.956 118.700 0.248 0.000 2.500 143 N HA 0.540 5.296 4.740 0.027 0.000 0.291 143 N C -0.934 174.645 175.510 0.116 0.000 1.092 143 N CA -0.286 52.854 53.050 0.150 0.000 0.890 143 N CB 1.980 40.551 38.487 0.141 0.000 1.466 143 N HN 0.132 nan 8.380 nan 0.000 0.507 144 A N 1.765 124.649 122.820 0.107 0.000 2.425 144 A HA 0.322 4.658 4.320 0.027 0.000 0.242 144 A C 0.179 177.850 177.584 0.145 0.000 1.077 144 A CA -0.137 51.968 52.037 0.113 0.000 0.781 144 A CB -0.054 19.010 19.000 0.107 0.000 1.020 144 A HN 0.745 nan 8.150 nan 0.000 0.494 145 I N 3.564 124.217 120.570 0.137 0.000 2.389 145 I HA 0.037 4.223 4.170 0.027 0.000 0.295 145 I C 1.539 177.699 176.117 0.072 0.000 1.117 145 I CA -0.128 61.232 61.300 0.101 0.000 1.317 145 I CB 0.124 38.192 38.000 0.113 0.000 1.431 145 I HN 0.891 nan 8.210 nan 0.000 0.521 146 H N 4.642 123.759 119.070 0.079 0.000 2.545 146 H HA -0.097 4.478 4.556 0.031 0.000 0.282 146 H C 1.041 176.428 175.328 0.098 0.000 1.020 146 H CA 0.718 56.806 56.048 0.066 0.000 1.243 146 H CB -0.091 29.700 29.762 0.049 0.000 1.377 146 H HN 0.577 nan 8.280 nan 0.000 0.581 147 Q N 1.277 120.930 119.800 -0.246 0.000 2.435 147 Q HA 0.052 4.408 4.340 0.027 0.000 0.207 147 Q C 1.074 177.136 176.000 0.104 0.000 0.956 147 Q CA 0.876 56.645 55.803 -0.057 0.000 0.917 147 Q CB 0.621 29.268 28.738 -0.152 0.000 0.997 147 Q HN 0.490 nan 8.270 nan 0.000 0.497 148 V N -2.889 117.099 119.914 0.123 0.000 2.326 148 V HA 0.328 4.464 4.120 0.027 0.000 0.254 148 V C -2.222 173.966 176.094 0.156 0.000 1.022 148 V CA -1.564 60.852 62.300 0.194 0.000 1.074 148 V CB 0.604 32.567 31.823 0.233 0.000 1.305 148 V HN -0.038 nan 8.190 nan 0.000 0.506 149 P HA -0.072 nan 4.420 nan 0.000 0.218 149 P C 1.523 178.776 177.300 -0.080 0.000 1.149 149 P CA 1.166 64.232 63.100 -0.056 0.000 0.817 149 P CB 0.593 32.143 31.700 -0.249 0.000 0.785 150 V N -0.674 119.202 119.914 -0.063 0.000 2.302 150 V HA -0.231 3.905 4.120 0.027 0.000 0.243 150 V C 2.657 178.778 176.094 0.044 0.000 1.036 150 V CA 1.544 63.824 62.300 -0.033 0.000 1.020 150 V CB -1.677 30.152 31.823 0.010 0.000 0.657 150 V HN -0.050 nan 8.190 nan 0.000 0.453 151 Y N 1.790 122.090 120.300 -0.000 0.000 2.069 151 Y HA -0.342 4.230 4.550 0.036 0.000 0.278 151 Y C 2.781 178.665 175.900 -0.026 0.000 1.175 151 Y CA 2.282 60.378 58.100 -0.007 0.000 1.134 151 Y CB -0.488 37.968 38.460 -0.006 0.000 0.965 151 Y HN 0.205 nan 8.280 nan 0.000 0.498 152 S N 0.230 115.965 115.700 0.058 0.000 2.368 152 S HA -0.198 4.288 4.470 0.027 0.000 0.225 152 S C 2.233 176.758 174.600 -0.126 0.000 1.030 152 S CA 1.024 59.200 58.200 -0.041 0.000 0.999 152 S CB -0.835 62.411 63.200 0.077 0.000 0.844 152 S HN 0.662 nan 8.310 nan 0.000 0.459 153 A N 1.821 124.581 122.820 -0.100 0.000 1.933 153 A HA -0.103 4.233 4.320 0.027 0.000 0.218 153 A C 2.363 179.834 177.584 -0.188 0.000 1.175 153 A CA 1.931 53.897 52.037 -0.119 0.000 0.628 153 A CB -0.972 17.968 19.000 -0.100 0.000 0.814 153 A HN 0.624 nan 8.150 nan 0.000 0.444 154 S N -0.285 115.297 115.700 -0.196 0.000 2.382 154 S HA -0.163 4.323 4.470 0.027 0.000 0.228 154 S C 1.831 176.242 174.600 -0.315 0.000 1.027 154 S CA 1.406 59.471 58.200 -0.225 0.000 0.991 154 S CB -0.232 62.895 63.200 -0.122 0.000 0.823 154 S HN 0.447 nan 8.310 nan 0.000 0.469 155 K N 1.825 122.016 120.400 -0.349 0.000 2.103 155 K HA 0.274 4.611 4.320 0.027 0.000 0.204 155 K C 2.526 179.001 176.600 -0.209 0.000 1.052 155 K CA 1.131 57.232 56.287 -0.310 0.000 0.945 155 K CB -1.134 31.129 32.500 -0.396 0.000 0.722 155 K HN 0.498 nan 8.250 nan 0.000 0.443 156 A N 1.754 124.475 122.820 -0.165 0.000 1.908 156 A HA -0.130 4.207 4.320 0.027 0.000 0.218 156 A C 2.432 179.921 177.584 -0.159 0.000 1.181 156 A CA 2.133 54.127 52.037 -0.071 0.000 0.627 156 A CB -0.614 18.373 19.000 -0.022 0.000 0.818 156 A HN 0.289 nan 8.150 nan 0.000 0.445 157 A N -0.072 122.535 122.820 -0.355 0.000 1.883 157 A HA -0.057 4.279 4.320 0.027 0.000 0.217 157 A C 2.318 179.644 177.584 -0.429 0.000 1.186 157 A CA 2.458 54.113 52.037 -0.637 0.000 0.624 157 A CB -1.259 16.787 19.000 -1.589 0.000 0.822 157 A HN 1.161 nan 8.150 nan 0.000 0.444 158 V N -2.734 116.998 119.914 -0.303 0.000 2.719 158 V HA -0.090 4.046 4.120 0.027 0.000 0.252 158 V C 2.148 178.237 176.094 -0.008 0.000 1.065 158 V CA 1.617 63.886 62.300 -0.052 0.000 1.086 158 V CB -1.110 30.710 31.823 -0.005 0.000 0.700 158 V HN 0.184 nan 8.190 nan 0.000 0.467 159 V N 0.989 120.860 119.914 -0.071 0.000 2.287 159 V HA -0.258 3.878 4.120 0.027 0.000 0.248 159 V C 2.954 178.935 176.094 -0.189 0.000 1.053 159 V CA 2.631 64.872 62.300 -0.098 0.000 1.027 159 V CB -0.832 30.969 31.823 -0.037 0.000 0.646 159 V HN 0.715 nan 8.190 nan 0.000 0.447 160 S N -0.514 115.100 115.700 -0.143 0.000 2.348 160 S HA -0.247 4.239 4.470 0.027 0.000 0.221 160 S C 1.974 176.550 174.600 -0.040 0.000 1.033 160 S CA 2.005 60.131 58.200 -0.123 0.000 1.010 160 S CB -0.530 62.654 63.200 -0.026 0.000 0.891 160 S HN 0.530 nan 8.310 nan 0.000 0.442 161 F N 2.345 122.241 119.950 -0.089 0.000 2.120 161 F HA -0.117 4.427 4.527 0.028 0.000 0.300 161 F C 2.401 178.179 175.800 -0.037 0.000 1.095 161 F CA 2.245 60.236 58.000 -0.015 0.000 1.249 161 F CB -1.055 37.983 39.000 0.064 0.000 0.995 161 F HN 0.238 nan 8.300 nan 0.000 0.480 162 T N 0.047 114.566 114.554 -0.058 0.000 2.777 162 T HA -0.191 4.175 4.350 0.027 0.000 0.266 162 T C 1.676 176.253 174.700 -0.206 0.000 1.040 162 T CA 1.721 63.734 62.100 -0.145 0.000 1.141 162 T CB -0.628 68.209 68.868 -0.053 0.000 0.868 162 T HN 0.407 nan 8.240 nan 0.000 0.444 163 N N 0.825 119.389 118.700 -0.228 0.000 2.094 163 N HA -0.104 4.652 4.740 0.027 0.000 0.191 163 N C 2.064 177.453 175.510 -0.202 0.000 1.023 163 N CA 1.342 54.242 53.050 -0.249 0.000 0.857 163 N CB -0.115 38.148 38.487 -0.374 0.000 1.013 163 N HN 0.212 nan 8.380 nan 0.000 0.426 164 S N 0.799 116.373 115.700 -0.211 0.000 2.387 164 S HA 0.022 4.508 4.470 0.027 0.000 0.226 164 S C 1.974 176.435 174.600 -0.231 0.000 1.026 164 S CA 0.551 58.639 58.200 -0.186 0.000 0.972 164 S CB -0.174 62.933 63.200 -0.155 0.000 0.814 164 S HN 0.229 nan 8.310 nan 0.000 0.477 165 L N 1.233 122.240 121.223 -0.360 0.000 2.012 165 L HA -0.208 4.148 4.340 0.027 0.000 0.210 165 L C 2.812 179.584 176.870 -0.163 0.000 1.073 165 L CA 1.384 56.042 54.840 -0.304 0.000 0.748 165 L CB -0.738 41.108 42.059 -0.355 0.000 0.891 165 L HN 0.343 nan 8.230 nan 0.000 0.431 166 A N -0.009 122.725 122.820 -0.143 0.000 1.902 166 A HA -0.229 4.107 4.320 0.027 0.000 0.217 166 A C 2.263 179.802 177.584 -0.076 0.000 1.181 166 A CA 1.731 53.716 52.037 -0.086 0.000 0.623 166 A CB -0.356 18.600 19.000 -0.074 0.000 0.818 166 A HN 0.352 nan 8.150 nan 0.000 0.443 167 K N -0.542 119.804 120.400 -0.089 0.000 2.288 167 K HA 0.100 4.437 4.320 0.027 0.000 0.201 167 K C 1.349 177.915 176.600 -0.057 0.000 1.048 167 K CA 0.754 57.000 56.287 -0.068 0.000 0.956 167 K CB -0.204 32.255 32.500 -0.068 0.000 0.746 167 K HN 0.464 nan 8.250 nan 0.000 0.461 168 L N 0.088 121.271 121.223 -0.067 0.000 2.558 168 L HA 0.061 4.417 4.340 0.027 0.000 0.225 168 L C 2.266 179.114 176.870 -0.036 0.000 1.128 168 L CA -0.062 54.748 54.840 -0.049 0.000 0.868 168 L CB -0.307 41.717 42.059 -0.058 0.000 1.006 168 L HN 0.122 nan 8.230 nan 0.000 0.454 169 A N 1.338 124.134 122.820 -0.040 0.000 1.958 169 A HA -0.171 4.165 4.320 0.027 0.000 0.221 169 A C -0.121 177.448 177.584 -0.024 0.000 1.178 169 A CA 1.790 53.809 52.037 -0.030 0.000 0.642 169 A CB -1.656 17.325 19.000 -0.031 0.000 0.816 169 A HN 0.277 nan 8.150 nan 0.000 0.453 170 P HA -0.098 nan 4.420 nan 0.000 0.219 170 P C 1.192 178.484 177.300 -0.014 0.000 1.146 170 P CA 0.916 64.005 63.100 -0.018 0.000 0.808 170 P CB -0.036 31.653 31.700 -0.019 0.000 0.779 171 I N -1.546 119.017 120.570 -0.012 0.000 2.429 171 I HA -0.095 4.091 4.170 0.027 0.000 0.247 171 I C 2.060 178.178 176.117 0.001 0.000 1.099 171 I CA 1.753 63.050 61.300 -0.006 0.000 1.422 171 I CB -0.778 37.219 38.000 -0.005 0.000 1.112 171 I HN 0.031 nan 8.210 nan 0.000 0.430 172 T N -2.507 112.048 114.554 0.003 0.000 3.037 172 T HA 0.251 4.617 4.350 0.027 0.000 0.252 172 T C 1.625 176.336 174.700 0.018 0.000 1.073 172 T CA 0.546 62.658 62.100 0.020 0.000 1.091 172 T CB 0.526 69.414 68.868 0.035 0.000 0.935 172 T HN 0.466 nan 8.240 nan 0.000 0.488 173 G N 0.791 109.587 108.800 -0.006 0.000 2.148 173 G HA2 -0.196 3.781 3.960 0.027 0.000 0.254 173 G HA3 -0.196 3.781 3.960 0.027 0.000 0.254 173 G C 0.004 174.865 174.900 -0.066 0.000 0.981 173 G CA 0.025 45.105 45.100 -0.032 0.000 0.670 173 G HN 0.799 nan 8.290 nan 0.000 0.528 174 V N 2.157 122.048 119.914 -0.038 0.000 2.325 174 V HA 0.600 4.736 4.120 0.027 0.000 0.280 174 V C 0.789 176.865 176.094 -0.030 0.000 1.016 174 V CA -0.098 62.182 62.300 -0.033 0.000 0.818 174 V CB 1.139 33.030 31.823 0.113 0.000 1.019 174 V HN 0.675 nan 8.190 nan 0.000 0.434 175 T N 2.083 116.607 114.554 -0.050 0.000 2.874 175 T HA 0.886 5.252 4.350 0.027 0.000 0.281 175 T C -0.073 174.617 174.700 -0.017 0.000 0.994 175 T CA -0.113 61.978 62.100 -0.015 0.000 1.015 175 T CB 2.112 70.992 68.868 0.020 0.000 1.028 175 T HN 1.202 nan 8.240 nan 0.000 0.523 176 A N 1.130 123.945 122.820 -0.008 0.000 2.604 176 A HA 0.756 5.093 4.320 0.027 0.000 0.295 176 A C -1.663 175.915 177.584 -0.010 0.000 1.067 176 A CA -1.260 50.714 52.037 -0.106 0.000 0.683 176 A CB 1.107 20.040 19.000 -0.112 0.000 1.281 176 A HN 1.326 nan 8.150 nan 0.000 0.407 177 Y N -1.098 119.227 120.300 0.041 0.000 2.609 177 Y HA 0.783 5.348 4.550 0.026 0.000 0.336 177 Y C -0.149 175.792 175.900 0.068 0.000 1.129 177 Y CA -0.749 57.376 58.100 0.042 0.000 1.040 177 Y CB 0.965 39.502 38.460 0.127 0.000 1.310 177 Y HN 1.000 nan 8.280 nan 0.000 0.460 178 S N 2.397 118.233 115.700 0.227 0.000 2.525 178 S HA 0.760 5.246 4.470 0.027 0.000 0.290 178 S C -0.958 173.807 174.600 0.275 0.000 1.152 178 S CA -0.671 57.624 58.200 0.158 0.000 1.072 178 S CB 1.259 64.505 63.200 0.076 0.000 1.027 178 S HN 0.586 nan 8.310 nan 0.000 0.500 179 I N 3.073 123.705 120.570 0.103 0.000 2.355 179 I HA 0.352 4.538 4.170 0.027 0.000 0.288 179 I C -0.499 175.584 176.117 -0.057 0.000 0.999 179 I CA -0.524 60.749 61.300 -0.044 0.000 1.163 179 I CB 0.998 38.667 38.000 -0.551 0.000 1.316 179 I HN 0.735 nan 8.210 nan 0.000 0.454 180 N N 8.140 126.853 118.700 0.022 0.000 2.776 180 N HA 0.330 5.086 4.740 0.027 0.000 0.245 180 N C -2.723 172.773 175.510 -0.023 0.000 1.121 180 N CA -1.219 51.806 53.050 -0.041 0.000 0.852 180 N CB 1.943 40.386 38.487 -0.074 0.000 1.142 180 N HN 0.190 nan 8.380 nan 0.000 0.514 181 P HA 0.105 nan 4.420 nan 0.000 0.271 181 P C 0.722 178.031 177.300 0.015 0.000 1.216 181 P CA -0.033 63.078 63.100 0.018 0.000 0.776 181 P CB 0.917 32.643 31.700 0.044 0.000 0.881 182 G N 2.605 111.432 108.800 0.046 0.000 2.516 182 G HA2 0.282 4.258 3.960 0.027 0.000 0.276 182 G HA3 0.282 4.258 3.960 0.027 0.000 0.276 182 G C -0.285 174.649 174.900 0.057 0.000 1.390 182 G CA -0.537 44.595 45.100 0.053 0.000 1.050 182 G HN 0.386 nan 8.290 nan 0.000 0.519 183 I N 0.802 121.412 120.570 0.066 0.000 2.598 183 I HA 0.192 4.379 4.170 0.027 0.000 0.284 183 I C 0.247 176.402 176.117 0.064 0.000 1.140 183 I CA 0.469 61.810 61.300 0.068 0.000 1.420 183 I CB -0.133 37.919 38.000 0.086 0.000 1.387 183 I HN 0.097 nan 8.210 nan 0.000 0.553 184 T N 6.896 121.483 114.554 0.055 0.000 2.881 184 T HA 0.372 4.738 4.350 0.027 0.000 0.290 184 T C 0.208 174.931 174.700 0.039 0.000 1.000 184 T CA -0.801 61.330 62.100 0.052 0.000 0.978 184 T CB 1.293 70.197 68.868 0.060 0.000 0.997 184 T HN 0.349 nan 8.240 nan 0.000 0.443 185 R N 2.564 123.083 120.500 0.032 0.000 2.387 185 R HA 0.439 4.795 4.340 0.027 0.000 0.321 185 R C 0.823 177.123 176.300 -0.000 0.000 1.174 185 R CA -0.075 56.033 56.100 0.013 0.000 1.002 185 R CB -0.034 30.271 30.300 0.009 0.000 1.028 185 R HN 0.767 nan 8.270 nan 0.000 0.482 186 T N -0.721 113.828 114.554 -0.010 0.000 2.696 186 T HA 0.523 4.889 4.350 0.027 0.000 0.291 186 T C -2.162 172.510 174.700 -0.048 0.000 1.095 186 T CA -1.464 60.625 62.100 -0.019 0.000 1.026 186 T CB 1.800 70.673 68.868 0.009 0.000 1.390 186 T HN 0.244 nan 8.240 nan 0.000 0.513 187 P HA 0.288 nan 4.420 nan 0.000 0.268 187 P C 1.574 178.895 177.300 0.034 0.000 1.248 187 P CA -0.202 62.872 63.100 -0.044 0.000 0.851 187 P CB 0.019 31.704 31.700 -0.025 0.000 1.238 188 L N 1.310 122.522 121.223 -0.018 0.000 2.129 188 L HA -0.114 4.242 4.340 0.027 0.000 0.212 188 L C 1.569 178.332 176.870 -0.179 0.000 1.087 188 L CA 1.709 56.492 54.840 -0.095 0.000 0.757 188 L CB -0.707 41.270 42.059 -0.136 0.000 0.896 188 L HN -0.098 nan 8.230 nan 0.000 0.434 189 V N -3.844 116.028 119.914 -0.071 0.000 3.415 189 V HA 0.058 4.194 4.120 0.027 0.000 0.325 189 V C 1.937 178.240 176.094 0.350 0.000 1.313 189 V CA 0.142 62.505 62.300 0.104 0.000 1.228 189 V CB -1.218 30.657 31.823 0.087 0.000 1.131 189 V HN 0.414 nan 8.190 nan 0.000 0.433 190 H N 2.892 122.069 119.070 0.178 0.000 2.320 190 H HA 0.178 4.731 4.556 -0.005 0.000 0.312 190 H C 1.213 176.621 175.328 0.134 0.000 1.051 190 H CA 2.049 58.173 56.048 0.126 0.000 1.339 190 H CB 0.121 29.925 29.762 0.070 0.000 1.437 190 H HN 0.661 nan 8.280 nan 0.000 0.538 191 T N -0.224 114.430 114.554 0.166 0.000 2.840 191 T HA 0.527 4.893 4.350 0.027 0.000 0.287 191 T C -0.701 174.093 174.700 0.157 0.000 0.991 191 T CA -0.805 61.318 62.100 0.039 0.000 0.964 191 T CB 0.626 69.428 68.868 -0.110 0.000 0.954 191 T HN 0.261 nan 8.240 nan 0.000 0.438 192 F N 0.667 120.571 119.950 -0.077 0.000 2.650 192 F HA 0.740 5.285 4.527 0.031 0.000 0.320 192 F C -0.614 175.099 175.800 -0.145 0.000 1.091 192 F CA -1.494 56.441 58.000 -0.108 0.000 0.962 192 F CB 1.060 39.994 39.000 -0.111 0.000 1.363 192 F HN 0.309 nan 8.300 nan 0.000 0.482 193 N N 1.364 120.070 118.700 0.010 0.000 2.434 193 N HA 0.279 5.035 4.740 0.027 0.000 0.272 193 N C -0.643 174.825 175.510 -0.071 0.000 1.040 193 N CA -0.310 52.576 53.050 -0.273 0.000 0.956 193 N CB 1.703 39.716 38.487 -0.790 0.000 1.108 193 N HN 0.823 nan 8.380 nan 0.000 0.481 194 S N 1.071 116.749 115.700 -0.037 0.000 2.632 194 S HA 0.285 4.771 4.470 0.027 0.000 0.271 194 S C -0.173 174.586 174.600 0.265 0.000 1.260 194 S CA -0.906 57.363 58.200 0.116 0.000 1.010 194 S CB 0.875 64.111 63.200 0.060 0.000 0.965 194 S HN 0.591 nan 8.310 nan 0.000 0.534 195 W N 3.941 125.313 121.300 0.121 0.000 2.322 195 W HA 0.316 4.987 4.660 0.019 0.000 0.328 195 W C 0.380 176.974 176.519 0.125 0.000 1.395 195 W CA -0.620 56.812 57.345 0.146 0.000 1.267 195 W CB -0.699 28.828 29.460 0.112 0.000 1.259 195 W HN 0.752 nan 8.180 nan 0.000 0.560 196 L N 6.861 127.895 121.223 -0.315 0.000 3.858 196 L HA -0.416 3.941 4.340 0.027 0.000 0.425 196 L C 0.501 177.282 176.870 -0.148 0.000 1.177 196 L CA 0.911 55.501 54.840 -0.418 0.000 0.943 196 L CB -1.590 39.969 42.059 -0.833 0.000 1.861 196 L HN 0.580 nan 8.230 nan 0.000 0.985 197 D N -1.836 118.592 120.400 0.045 0.000 2.751 197 D HA -0.195 4.461 4.640 0.027 0.000 0.233 197 D C 1.349 177.662 176.300 0.021 0.000 1.149 197 D CA 1.076 55.117 54.000 0.070 0.000 0.682 197 D CB -1.080 39.750 40.800 0.051 0.000 1.068 197 D HN 0.584 nan 8.370 nan 0.000 0.429 198 V N -2.238 117.702 119.914 0.043 0.000 2.594 198 V HA -0.091 4.045 4.120 0.027 0.000 0.253 198 V C 0.928 177.043 176.094 0.036 0.000 1.069 198 V CA 1.927 64.260 62.300 0.055 0.000 1.082 198 V CB -0.091 31.812 31.823 0.133 0.000 0.680 198 V HN 0.206 nan 8.190 nan 0.000 0.469 199 E N 0.167 120.375 120.200 0.014 0.000 2.649 199 E HA 0.404 4.770 4.350 0.027 0.000 0.310 199 E C -2.332 174.226 176.600 -0.070 0.000 1.036 199 E CA -1.992 54.390 56.400 -0.029 0.000 0.772 199 E CB 1.583 31.253 29.700 -0.050 0.000 1.513 199 E HN 0.176 nan 8.360 nan 0.000 0.384 200 P HA -0.045 nan 4.420 nan 0.000 0.223 200 P C 0.194 177.413 177.300 -0.135 0.000 1.144 200 P CA 0.801 63.853 63.100 -0.080 0.000 0.783 200 P CB 0.255 31.926 31.700 -0.047 0.000 0.771 201 R N -0.720 119.695 120.500 -0.142 0.000 2.700 201 R HA 0.114 4.470 4.340 0.027 0.000 0.377 201 R C 1.342 177.510 176.300 -0.219 0.000 1.130 201 R CA -0.087 55.918 56.100 -0.157 0.000 1.055 201 R CB 0.151 30.397 30.300 -0.089 0.000 1.387 201 R HN 0.059 nan 8.270 nan 0.000 0.580 202 V N -2.379 117.317 119.914 -0.363 0.000 2.332 202 V HA -0.228 3.908 4.120 0.027 0.000 0.248 202 V C 2.228 178.078 176.094 -0.406 0.000 1.055 202 V CA 2.050 64.095 62.300 -0.425 0.000 1.038 202 V CB -0.791 30.634 31.823 -0.663 0.000 0.651 202 V HN 0.292 nan 8.190 nan 0.000 0.450 203 A N 0.735 123.201 122.820 -0.590 0.000 1.858 203 A HA -0.230 4.106 4.320 0.027 0.000 0.216 203 A C 2.084 179.653 177.584 -0.025 0.000 1.190 203 A CA 2.083 54.025 52.037 -0.159 0.000 0.617 203 A CB -0.768 18.206 19.000 -0.044 0.000 0.827 203 A HN 0.627 nan 8.150 nan 0.000 0.443 204 E N 0.171 120.334 120.200 -0.062 0.000 2.070 204 E HA -0.186 4.180 4.350 0.027 0.000 0.197 204 E C 1.924 178.515 176.600 -0.015 0.000 1.004 204 E CA 1.492 57.877 56.400 -0.026 0.000 0.805 204 E CB -0.382 29.293 29.700 -0.041 0.000 0.744 204 E HN 0.639 nan 8.360 nan 0.000 0.451 205 L N 0.132 121.343 121.223 -0.020 0.000 2.056 205 L HA -0.163 4.193 4.340 0.027 0.000 0.207 205 L C 2.397 179.343 176.870 0.126 0.000 1.078 205 L CA 0.840 55.702 54.840 0.037 0.000 0.749 205 L CB -0.407 41.669 42.059 0.029 0.000 0.901 205 L HN 0.168 nan 8.230 nan 0.000 0.433 206 L N -0.408 120.884 121.223 0.115 0.000 2.079 206 L HA -0.223 4.133 4.340 0.027 0.000 0.210 206 L C 2.151 179.124 176.870 0.172 0.000 1.081 206 L CA 1.186 56.135 54.840 0.182 0.000 0.752 206 L CB -0.287 41.873 42.059 0.169 0.000 0.896 206 L HN 0.288 nan 8.230 nan 0.000 0.433 207 L N -1.085 120.193 121.223 0.092 0.000 2.627 207 L HA 0.006 4.362 4.340 0.027 0.000 0.233 207 L C 1.516 178.371 176.870 -0.025 0.000 1.144 207 L CA -0.029 54.841 54.840 0.050 0.000 0.892 207 L CB -0.092 41.993 42.059 0.045 0.000 1.039 207 L HN 0.091 nan 8.230 nan 0.000 0.442 208 S N -1.569 114.065 115.700 -0.110 0.000 2.660 208 S HA 0.175 4.661 4.470 0.027 0.000 0.227 208 S C 0.096 174.276 174.600 -0.700 0.000 0.948 208 S CA -0.122 57.875 58.200 -0.339 0.000 0.948 208 S CB -0.294 62.689 63.200 -0.361 0.000 0.779 208 S HN 0.334 nan 8.310 nan 0.000 0.487 209 H N 0.515 119.604 119.070 0.031 0.000 2.928 209 H HA 0.373 4.944 4.556 0.025 0.000 0.371 209 H C -2.910 172.440 175.328 0.036 0.000 1.186 209 H CA -2.175 53.894 56.048 0.035 0.000 1.134 209 H CB 0.494 30.280 29.762 0.040 0.000 1.824 209 H HN -0.066 nan 8.280 nan 0.000 0.554 210 P HA 0.008 nan 4.420 nan 0.000 0.264 210 P C 0.065 177.424 177.300 0.099 0.000 1.183 210 P CA 0.433 63.590 63.100 0.095 0.000 0.763 210 P CB 0.618 32.370 31.700 0.086 0.000 0.807 211 T N -0.552 114.047 114.554 0.074 0.000 2.626 211 T HA 0.661 5.027 4.350 0.027 0.000 0.279 211 T C -0.931 173.803 174.700 0.058 0.000 0.983 211 T CA -0.786 61.356 62.100 0.070 0.000 1.059 211 T CB 1.505 70.413 68.868 0.067 0.000 1.396 211 T HN 0.533 nan 8.240 nan 0.000 0.519 212 Q N -0.648 119.185 119.800 0.055 0.000 2.544 212 Q HA 0.649 5.005 4.340 0.027 0.000 0.291 212 Q C -0.989 175.037 176.000 0.044 0.000 1.068 212 Q CA -0.944 54.888 55.803 0.049 0.000 0.785 212 Q CB 1.772 30.543 28.738 0.055 0.000 1.481 212 Q HN 0.638 nan 8.270 nan 0.000 0.430 213 T N -0.017 114.561 114.554 0.039 0.000 2.899 213 T HA 0.162 4.528 4.350 0.027 0.000 0.284 213 T C 1.150 175.876 174.700 0.044 0.000 1.004 213 T CA 0.258 62.379 62.100 0.035 0.000 1.043 213 T CB 0.837 69.721 68.868 0.027 0.000 1.013 213 T HN 0.736 nan 8.240 nan 0.000 0.518 214 S N 1.874 117.598 115.700 0.041 0.000 2.447 214 S HA -0.094 4.392 4.470 0.027 0.000 0.233 214 S C 1.750 176.384 174.600 0.057 0.000 1.006 214 S CA 1.134 59.368 58.200 0.057 0.000 0.957 214 S CB -0.389 62.841 63.200 0.050 0.000 0.773 214 S HN 0.859 nan 8.310 nan 0.000 0.507 215 E N 1.504 121.727 120.200 0.039 0.000 2.051 215 E HA -0.238 4.128 4.350 0.027 0.000 0.192 215 E C 2.253 178.877 176.600 0.040 0.000 0.991 215 E CA 1.251 57.671 56.400 0.033 0.000 0.799 215 E CB -0.317 29.395 29.700 0.019 0.000 0.748 215 E HN 0.690 nan 8.360 nan 0.000 0.449 216 Q N 0.023 119.847 119.800 0.040 0.000 2.045 216 Q HA -0.225 4.131 4.340 0.027 0.000 0.206 216 Q C 2.516 178.552 176.000 0.060 0.000 0.991 216 Q CA 1.752 57.581 55.803 0.042 0.000 0.851 216 Q CB -0.438 28.325 28.738 0.040 0.000 0.911 216 Q HN 0.443 nan 8.270 nan 0.000 0.418 217 C N 0.065 119.412 119.300 0.079 0.000 2.429 217 C HA -0.090 4.387 4.460 0.027 0.000 0.277 217 C C 2.740 177.831 174.990 0.168 0.000 1.262 217 C CA 1.236 60.322 59.018 0.114 0.000 1.733 217 C CB -1.328 26.488 27.740 0.127 0.000 2.010 217 C HN 0.726 nan 8.230 nan 0.000 0.483 218 G N -0.930 107.958 108.800 0.146 0.000 2.422 218 G HA2 -0.202 3.774 3.960 0.027 0.000 0.218 218 G HA3 -0.202 3.774 3.960 0.027 0.000 0.218 218 G C 1.593 176.551 174.900 0.097 0.000 1.146 218 G CA 0.824 46.007 45.100 0.138 0.000 0.769 218 G HN 0.760 nan 8.290 nan 0.000 0.547 219 Q N 0.180 120.016 119.800 0.059 0.000 2.061 219 Q HA -0.104 4.252 4.340 0.027 0.000 0.204 219 Q C 2.469 178.484 176.000 0.025 0.000 0.984 219 Q CA 1.302 57.122 55.803 0.027 0.000 0.846 219 Q CB -0.150 28.597 28.738 0.015 0.000 0.902 219 Q HN 0.342 nan 8.270 nan 0.000 0.421 220 N N 0.174 118.897 118.700 0.038 0.000 2.270 220 N HA -0.103 4.653 4.740 0.027 0.000 0.181 220 N C 1.385 176.894 175.510 -0.001 0.000 1.016 220 N CA 0.783 53.827 53.050 -0.011 0.000 0.870 220 N CB -0.275 38.208 38.487 -0.007 0.000 0.979 220 N HN 0.227 nan 8.380 nan 0.000 0.431 221 F N 1.344 121.247 119.950 -0.079 0.000 2.095 221 F HA -0.215 4.324 4.527 0.021 0.000 0.298 221 F C 2.043 177.778 175.800 -0.110 0.000 1.104 221 F CA 0.803 58.759 58.000 -0.073 0.000 1.232 221 F CB 0.175 39.183 39.000 0.013 0.000 0.987 221 F HN -0.193 nan 8.300 nan 0.000 0.475 222 V N 0.517 120.518 119.914 0.145 0.000 2.515 222 V HA -0.273 3.863 4.120 0.027 0.000 0.250 222 V C 2.080 178.149 176.094 -0.042 0.000 1.058 222 V CA 1.798 64.112 62.300 0.023 0.000 1.064 222 V CB -0.632 31.171 31.823 -0.035 0.000 0.675 222 V HN 0.282 nan 8.190 nan 0.000 0.461 223 K N 0.579 120.925 120.400 -0.090 0.000 2.063 223 K HA -0.168 4.168 4.320 0.027 0.000 0.208 223 K C 2.329 178.730 176.600 -0.332 0.000 1.048 223 K CA 1.574 57.755 56.287 -0.177 0.000 0.928 223 K CB -0.429 31.964 32.500 -0.178 0.000 0.713 223 K HN 0.480 nan 8.250 nan 0.000 0.442 224 A N 1.470 123.995 122.820 -0.491 0.000 1.902 224 A HA -0.146 4.190 4.320 0.027 0.000 0.217 224 A C 2.129 179.405 177.584 -0.514 0.000 1.181 224 A CA 1.284 52.766 52.037 -0.925 0.000 0.623 224 A CB -0.568 17.722 19.000 -1.184 0.000 0.818 224 A HN 0.177 nan 8.150 nan 0.000 0.443 225 I N -0.435 120.038 120.570 -0.163 0.000 2.226 225 I HA -0.265 3.922 4.170 0.027 0.000 0.245 225 I C 2.457 178.547 176.117 -0.045 0.000 1.100 225 I CA 1.633 62.944 61.300 0.018 0.000 1.374 225 I CB -0.414 37.679 38.000 0.156 0.000 1.057 225 I HN 0.418 nan 8.210 nan 0.000 0.413 226 E N 0.821 120.974 120.200 -0.077 0.000 2.153 226 E HA -0.194 4.173 4.350 0.027 0.000 0.194 226 E C 2.329 178.887 176.600 -0.070 0.000 0.988 226 E CA 1.135 57.499 56.400 -0.060 0.000 0.811 226 E CB -0.165 29.499 29.700 -0.060 0.000 0.746 226 E HN 0.522 nan 8.360 nan 0.000 0.466 227 A N 1.585 124.331 122.820 -0.124 0.000 1.933 227 A HA -0.222 4.114 4.320 0.027 0.000 0.218 227 A C 1.105 178.678 177.584 -0.019 0.000 1.175 227 A CA 0.957 52.962 52.037 -0.053 0.000 0.628 227 A CB -0.509 18.473 19.000 -0.029 0.000 0.814 227 A HN 0.481 nan 8.150 nan 0.000 0.444 228 N N -0.720 117.920 118.700 -0.100 0.000 2.696 228 N HA -0.136 4.620 4.740 0.027 0.000 0.256 228 N C -1.248 174.268 175.510 0.010 0.000 1.031 228 N CA 0.333 53.352 53.050 -0.051 0.000 0.730 228 N CB -0.487 38.023 38.487 0.037 0.000 0.894 228 N HN 0.286 nan 8.380 nan 0.000 0.544 229 K N 2.006 122.397 120.400 -0.016 0.000 2.334 229 K HA 0.164 4.500 4.320 0.027 0.000 0.265 229 K C -0.129 176.518 176.600 0.078 0.000 1.039 229 K CA -0.635 55.673 56.287 0.036 0.000 0.920 229 K CB 0.979 33.501 32.500 0.035 0.000 1.160 229 K HN 0.315 nan 8.250 nan 0.000 0.451 230 N N 0.863 119.617 118.700 0.090 0.000 2.412 230 N HA 0.031 4.787 4.740 0.027 0.000 0.258 230 N C 1.081 176.606 175.510 0.025 0.000 1.236 230 N CA 1.837 54.947 53.050 0.100 0.000 0.882 230 N CB 0.339 38.852 38.487 0.044 0.000 1.066 230 N HN 0.774 nan 8.380 nan 0.000 0.465 231 G N 1.340 110.157 108.800 0.028 0.000 2.184 231 G HA2 -0.224 3.752 3.960 0.027 0.000 0.264 231 G HA3 -0.224 3.752 3.960 0.027 0.000 0.264 231 G C 0.304 175.130 174.900 -0.125 0.000 0.975 231 G CA 0.376 45.441 45.100 -0.058 0.000 0.642 231 G HN 0.989 nan 8.290 nan 0.000 0.536 232 A N -0.197 122.528 122.820 -0.159 0.000 2.483 232 A HA 0.604 4.940 4.320 0.027 0.000 0.238 232 A C 0.493 177.854 177.584 -0.371 0.000 1.070 232 A CA 0.580 52.333 52.037 -0.474 0.000 0.770 232 A CB 0.186 18.614 19.000 -0.953 0.000 1.008 232 A HN 0.930 nan 8.150 nan 0.000 0.497 233 I N 1.549 121.858 120.570 -0.435 0.000 2.502 233 I HA 0.169 4.356 4.170 0.027 0.000 0.276 233 I C -1.145 174.905 176.117 -0.112 0.000 1.057 233 I CA 0.018 61.215 61.300 -0.172 0.000 1.163 233 I CB 0.626 38.560 38.000 -0.110 0.000 1.288 233 I HN 0.694 nan 8.210 nan 0.000 0.479 234 W N 5.682 127.049 121.300 0.110 0.000 2.322 234 W HA 0.369 5.044 4.660 0.025 0.000 0.307 234 W C 0.544 177.150 176.519 0.145 0.000 1.220 234 W CA -0.642 56.751 57.345 0.080 0.000 1.210 234 W CB 0.964 30.430 29.460 0.011 0.000 1.223 234 W HN 0.286 nan 8.180 nan 0.000 0.511 235 K N 3.615 124.264 120.400 0.415 0.000 2.234 235 K HA 0.391 4.727 4.320 0.027 0.000 0.277 235 K C -1.093 175.649 176.600 0.237 0.000 1.038 235 K CA -0.653 55.841 56.287 0.346 0.000 0.888 235 K CB 0.512 33.225 32.500 0.355 0.000 1.091 235 K HN 0.408 nan 8.250 nan 0.000 0.467 236 L N 4.609 125.927 121.223 0.158 0.000 2.435 236 L HA 0.321 4.677 4.340 0.027 0.000 0.253 236 L C -1.021 175.904 176.870 0.092 0.000 1.087 236 L CA -0.248 54.651 54.840 0.100 0.000 0.950 236 L CB 0.928 43.017 42.059 0.051 0.000 1.304 236 L HN 0.619 nan 8.230 nan 0.000 0.453 237 D N 1.604 122.064 120.400 0.100 0.000 2.879 237 D HA 0.533 5.189 4.640 0.027 0.000 0.236 237 D C 0.435 176.783 176.300 0.081 0.000 1.171 237 D CA -0.465 53.590 54.000 0.093 0.000 0.868 237 D CB 1.714 42.581 40.800 0.111 0.000 1.598 237 D HN 0.269 nan 8.370 nan 0.000 0.497 238 L N 3.033 124.299 121.223 0.072 0.000 3.839 238 L HA -0.275 4.081 4.340 0.027 0.000 0.416 238 L C 1.183 178.087 176.870 0.056 0.000 1.195 238 L CA 0.623 55.501 54.840 0.063 0.000 0.946 238 L CB -1.848 40.250 42.059 0.064 0.000 1.891 238 L HN 0.882 nan 8.230 nan 0.000 0.963 239 G N -1.261 107.573 108.800 0.056 0.000 2.176 239 G HA2 -0.287 3.689 3.960 0.027 0.000 0.253 239 G HA3 -0.287 3.689 3.960 0.027 0.000 0.253 239 G C 0.268 175.195 174.900 0.045 0.000 0.979 239 G CA 0.799 45.927 45.100 0.047 0.000 0.641 239 G HN 0.856 nan 8.290 nan 0.000 0.530 240 T N -2.020 112.567 114.554 0.055 0.000 2.950 240 T HA 0.770 5.136 4.350 0.027 0.000 0.288 240 T C -0.448 174.291 174.700 0.066 0.000 1.035 240 T CA -0.691 61.443 62.100 0.056 0.000 1.028 240 T CB 2.554 71.460 68.868 0.064 0.000 1.109 240 T HN 1.101 nan 8.240 nan 0.000 0.514 241 L N 1.199 122.459 121.223 0.062 0.000 2.305 241 L HA 0.681 5.037 4.340 0.027 0.000 0.284 241 L C -0.454 176.528 176.870 0.186 0.000 1.013 241 L CA -0.330 54.562 54.840 0.086 0.000 0.819 241 L CB 1.098 43.130 42.059 -0.046 0.000 1.227 241 L HN 0.975 nan 8.230 nan 0.000 0.417 242 E N 4.092 124.464 120.200 0.286 0.000 2.275 242 E HA 0.709 5.075 4.350 0.027 0.000 0.270 242 E C -1.476 175.307 176.600 0.306 0.000 0.882 242 E CA -0.940 55.621 56.400 0.268 0.000 0.758 242 E CB 1.853 31.648 29.700 0.159 0.000 1.195 242 E HN 0.812 nan 8.360 nan 0.000 0.419 243 A N 5.195 128.102 122.820 0.145 0.000 2.354 243 A HA 0.399 4.735 4.320 0.027 0.000 0.281 243 A C -0.274 177.235 177.584 -0.126 0.000 1.174 243 A CA -0.318 51.590 52.037 -0.216 0.000 0.828 243 A CB 0.044 18.744 19.000 -0.499 0.000 1.099 243 A HN 0.659 nan 8.150 nan 0.000 0.516 244 I N 1.599 122.089 120.570 -0.134 0.000 2.532 244 I HA 0.244 4.430 4.170 0.027 0.000 0.292 244 I C -0.071 175.978 176.117 -0.113 0.000 1.014 244 I CA -0.198 61.027 61.300 -0.125 0.000 1.340 244 I CB 1.336 39.209 38.000 -0.211 0.000 1.422 244 I HN 0.538 nan 8.210 nan 0.000 0.528 245 E N 5.454 125.599 120.200 -0.092 0.000 2.115 245 E HA 0.114 4.480 4.350 0.027 0.000 0.282 245 E C -0.959 175.630 176.600 -0.019 0.000 0.987 245 E CA -0.282 56.085 56.400 -0.055 0.000 0.797 245 E CB 0.716 30.372 29.700 -0.073 0.000 1.086 245 E HN 0.376 nan 8.360 nan 0.000 0.397 246 W N 3.637 124.825 121.300 -0.186 0.000 2.251 246 W HA 0.038 4.713 4.660 0.025 0.000 0.327 246 W C -0.372 176.051 176.519 -0.161 0.000 1.361 246 W CA -0.062 57.180 57.345 -0.172 0.000 1.234 246 W CB 0.870 30.252 29.460 -0.130 0.000 1.212 246 W HN 0.263 nan 8.180 nan 0.000 0.557 247 T N 7.128 121.291 114.554 -0.652 0.000 2.870 247 T HA 0.039 4.405 4.350 0.027 0.000 0.300 247 T C 0.267 174.683 174.700 -0.473 0.000 0.989 247 T CA -0.236 61.519 62.100 -0.575 0.000 1.139 247 T CB 0.487 68.895 68.868 -0.766 0.000 0.920 247 T HN 0.055 nan 8.240 nan 0.000 0.537 248 K N 3.819 124.026 120.400 -0.321 0.000 2.244 248 K HA 0.171 4.508 4.320 0.027 0.000 0.263 248 K C 0.680 177.177 176.600 -0.171 0.000 1.103 248 K CA -0.382 55.810 56.287 -0.157 0.000 0.966 248 K CB 0.341 32.790 32.500 -0.085 0.000 1.429 248 K HN 0.618 nan 8.250 nan 0.000 0.434 249 H N -0.476 118.613 119.070 0.031 0.000 2.497 249 H HA 0.035 4.607 4.556 0.026 0.000 0.282 249 H C -0.133 175.306 175.328 0.185 0.000 1.003 249 H CA 0.552 56.641 56.048 0.069 0.000 1.307 249 H CB 0.491 30.282 29.762 0.049 0.000 1.437 249 H HN 0.574 nan 8.280 nan 0.000 0.544 250 W N 0.627 121.977 121.300 0.084 0.000 3.248 250 W HA 0.358 5.034 4.660 0.027 0.000 0.311 250 W C -2.116 174.383 176.519 -0.034 0.000 1.258 250 W CA -0.722 56.637 57.345 0.023 0.000 1.191 250 W CB 1.534 31.011 29.460 0.029 0.000 1.389 250 W HN -0.262 nan 8.180 nan 0.000 0.561 251 D N 1.722 121.436 120.400 -1.144 0.000 2.964 251 D HA 0.152 4.808 4.640 0.027 0.000 0.234 251 D C 0.749 175.790 176.300 -2.098 0.000 1.223 251 D CA 0.124 53.384 54.000 -1.234 0.000 0.889 251 D CB 2.469 42.856 40.800 -0.687 0.000 1.609 251 D HN 0.419 nan 8.370 nan 0.000 0.523 252 S N 2.591 117.296 115.700 -1.659 0.000 2.453 252 S HA -0.142 4.344 4.470 0.027 0.000 0.231 252 S C 0.911 175.132 174.600 -0.632 0.000 1.005 252 S CA 0.937 58.490 58.200 -1.078 0.000 0.949 252 S CB -0.282 62.710 63.200 -0.347 0.000 0.774 252 S HN 0.719 nan 8.310 nan 0.000 0.510 253 H N 0.052 118.926 119.070 -0.326 0.000 3.641 253 H HA -0.142 4.430 4.556 0.027 0.000 0.193 253 H C 0.285 175.547 175.328 -0.110 0.000 1.013 253 H CA 1.382 57.319 56.048 -0.184 0.000 1.212 253 H CB -2.641 27.037 29.762 -0.141 0.000 1.089 253 H HN 0.814 nan 8.280 nan 0.000 0.339 254 I N 0.000 120.543 120.570 -0.045 0.000 2.984 254 I HA 0.000 4.186 4.170 0.027 0.000 0.288 254 I CA 0.000 61.293 61.300 -0.012 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