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 3ktz_1_A DATA FIRST_RESID 1 DATA SEQUENCE GLDTVSFSTK GATYITYVNF LNELRVKLKP EGNSHGIPLL RKKcDDPGKc DATA SEQUENCE FVLVALSNDN GQLAEIAIDV TSVYVVGYQV RNRSYFFKDA PDAAYEGLFK DATA SEQUENCE NTIKTRLHFG GSYPSLEGEK AYRETTDLGI EPLRIGIKKL DENAIDNYKP DATA SEQUENCE TEIASSLLVV IQMVSEAARF TFIENQIRNN FQQRIRPANN TISLENKWGK DATA SEQUENCE LSFQIRTSGA NGMFSEAVEL ERANGKKYYV TAVDQVKPKI ALLKFVDKDP DATA SEQUENCE K 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 1 G C 0.000 174.921 174.900 0.035 0.000 0.946 1 G CA 0.000 45.115 45.100 0.025 0.000 0.502 2 L N 0.123 121.371 121.223 0.042 0.000 2.352 2 L HA 0.585 4.926 4.340 0.001 0.000 0.269 2 L C -0.116 176.787 176.870 0.055 0.000 1.034 2 L CA -1.195 53.680 54.840 0.058 0.000 0.806 2 L CB 1.250 43.354 42.059 0.075 0.000 1.244 2 L HN 0.053 nan 8.230 nan 0.000 0.447 3 D N 0.617 121.052 120.400 0.058 0.000 2.344 3 D HA 0.350 4.990 4.640 0.001 0.000 0.244 3 D C -0.250 176.094 176.300 0.074 0.000 1.134 3 D CA 0.251 54.285 54.000 0.055 0.000 0.930 3 D CB 1.808 42.635 40.800 0.045 0.000 1.175 3 D HN 0.656 nan 8.370 nan 0.000 0.437 4 T N -2.230 112.370 114.554 0.077 0.000 2.909 4 T HA 0.647 4.998 4.350 0.001 0.000 0.299 4 T C -0.681 174.087 174.700 0.113 0.000 1.073 4 T CA -0.793 61.367 62.100 0.099 0.000 0.999 4 T CB 1.443 70.366 68.868 0.092 0.000 1.098 4 T HN 0.055 nan 8.240 nan 0.000 0.477 5 V N 1.510 121.518 119.914 0.157 0.000 2.760 5 V HA 0.700 4.821 4.120 0.001 0.000 0.309 5 V C -0.273 175.978 176.094 0.262 0.000 1.077 5 V CA -0.859 61.571 62.300 0.215 0.000 0.910 5 V CB 2.184 34.157 31.823 0.250 0.000 1.008 5 V HN 1.125 nan 8.190 nan 0.000 0.424 6 S N 3.407 119.251 115.700 0.239 0.000 2.578 6 S HA 0.846 5.317 4.470 0.001 0.000 0.301 6 S C -1.170 173.522 174.600 0.153 0.000 1.091 6 S CA -0.430 57.865 58.200 0.160 0.000 1.032 6 S CB 1.738 64.989 63.200 0.085 0.000 1.064 6 S HN 0.654 nan 8.310 nan 0.000 0.508 7 F N 2.038 121.867 119.950 -0.202 0.000 2.653 7 F HA 0.531 5.059 4.527 0.001 0.000 0.327 7 F C -0.467 175.217 175.800 -0.194 0.000 1.195 7 F CA -0.483 57.303 58.000 -0.357 0.000 0.993 7 F CB 1.479 39.887 39.000 -0.988 0.000 1.259 7 F HN 0.498 nan 8.300 nan 0.000 0.478 8 S N 2.796 118.016 115.700 -0.800 0.000 2.475 8 S HA 0.409 4.879 4.470 0.001 0.000 0.298 8 S C 0.925 175.005 174.600 -0.866 0.000 1.119 8 S CA 0.178 58.012 58.200 -0.611 0.000 1.085 8 S CB 1.249 64.258 63.200 -0.318 0.000 1.028 8 S HN 0.833 nan 8.310 nan 0.000 0.489 9 T N 1.304 115.544 114.554 -0.524 0.000 3.067 9 T HA 0.159 4.510 4.350 0.001 0.000 0.261 9 T C 0.719 175.303 174.700 -0.194 0.000 1.110 9 T CA 0.309 62.205 62.100 -0.341 0.000 1.113 9 T CB -0.200 68.567 68.868 -0.169 0.000 0.917 9 T HN 0.528 nan 8.240 nan 0.000 0.499 10 K N 1.647 121.937 120.400 -0.183 0.000 2.402 10 K HA 0.326 4.647 4.320 0.001 0.000 0.285 10 K C 1.160 177.709 176.600 -0.084 0.000 1.054 10 K CA 0.707 56.929 56.287 -0.108 0.000 1.001 10 K CB -0.365 32.078 32.500 -0.095 0.000 0.946 10 K HN 0.477 nan 8.250 nan 0.000 0.473 11 G N 2.545 111.323 108.800 -0.037 0.000 2.168 11 G HA2 -0.327 3.634 3.960 0.001 0.000 0.257 11 G HA3 -0.327 3.634 3.960 0.001 0.000 0.257 11 G C 0.192 175.105 174.900 0.022 0.000 0.997 11 G CA 0.323 45.419 45.100 -0.006 0.000 0.708 11 G HN 0.890 nan 8.290 nan 0.000 0.520 12 A N -0.148 122.697 122.820 0.040 0.000 2.445 12 A HA 0.741 5.062 4.320 0.001 0.000 0.242 12 A C 0.897 178.672 177.584 0.319 0.000 1.075 12 A CA 1.427 53.558 52.037 0.157 0.000 0.777 12 A CB 0.408 19.543 19.000 0.224 0.000 1.013 12 A HN 1.980 nan 8.150 nan 0.000 0.493 13 T N -1.548 113.114 114.554 0.180 0.000 2.865 13 T HA 0.472 4.823 4.350 0.001 0.000 0.294 13 T C 0.669 175.037 174.700 -0.553 0.000 1.119 13 T CA 0.137 62.241 62.100 0.007 0.000 1.007 13 T CB 0.531 69.328 68.868 -0.118 0.000 1.225 13 T HN 1.004 nan 8.240 nan 0.000 0.515 14 Y N 0.578 120.531 120.300 -0.578 0.000 2.315 14 Y HA 0.039 4.590 4.550 0.001 0.000 0.288 14 Y C 1.802 177.532 175.900 -0.285 0.000 1.154 14 Y CA 0.719 58.415 58.100 -0.673 0.000 1.229 14 Y CB -0.799 37.516 38.460 -0.243 0.000 0.980 14 Y HN 0.385 nan 8.280 nan 0.000 0.540 15 I N 1.463 121.510 120.570 -0.871 0.000 2.286 15 I HA -0.202 3.968 4.170 0.001 0.000 0.245 15 I C 2.631 178.627 176.117 -0.202 0.000 1.104 15 I CA 1.987 62.973 61.300 -0.523 0.000 1.397 15 I CB -1.502 36.139 38.000 -0.598 0.000 1.072 15 I HN 0.553 nan 8.210 nan 0.000 0.417 16 T N -1.171 113.309 114.554 -0.123 0.000 2.833 16 T HA -0.268 4.082 4.350 0.001 0.000 0.269 16 T C 1.999 176.846 174.700 0.246 0.000 1.054 16 T CA 1.200 63.359 62.100 0.099 0.000 1.135 16 T CB -0.957 68.017 68.868 0.175 0.000 0.869 16 T HN 0.306 nan 8.240 nan 0.000 0.466 17 Y N 2.053 122.342 120.300 -0.018 0.000 2.163 17 Y HA 0.004 4.555 4.550 0.001 0.000 0.288 17 Y C 2.399 178.265 175.900 -0.057 0.000 1.136 17 Y CA 0.853 58.852 58.100 -0.169 0.000 1.147 17 Y CB -0.638 37.597 38.460 -0.375 0.000 0.987 17 Y HN 0.079 nan 8.280 nan 0.000 0.509 18 V N 0.987 120.809 119.914 -0.154 0.000 2.343 18 V HA -0.338 3.782 4.120 0.001 0.000 0.247 18 V C 1.908 177.901 176.094 -0.169 0.000 1.051 18 V CA 2.346 64.522 62.300 -0.206 0.000 1.036 18 V CB -0.834 30.952 31.823 -0.062 0.000 0.654 18 V HN 0.481 nan 8.190 nan 0.000 0.451 19 N N -0.449 118.207 118.700 -0.074 0.000 2.166 19 N HA -0.196 4.545 4.740 0.001 0.000 0.186 19 N C 1.798 177.295 175.510 -0.022 0.000 1.019 19 N CA 1.430 54.458 53.050 -0.036 0.000 0.856 19 N CB -0.238 38.254 38.487 0.008 0.000 0.993 19 N HN 0.556 nan 8.380 nan 0.000 0.426 20 F N 1.964 121.839 119.950 -0.125 0.000 2.102 20 F HA -0.094 4.434 4.527 0.001 0.000 0.298 20 F C 1.756 177.441 175.800 -0.192 0.000 1.105 20 F CA 1.219 59.150 58.000 -0.115 0.000 1.239 20 F CB -0.551 38.365 39.000 -0.139 0.000 0.991 20 F HN -0.064 nan 8.300 nan 0.000 0.474 21 L N 0.504 121.259 121.223 -0.780 0.000 2.042 21 L HA -0.267 4.074 4.340 0.001 0.000 0.210 21 L C 2.271 178.858 176.870 -0.472 0.000 1.076 21 L CA 1.492 55.850 54.840 -0.804 0.000 0.749 21 L CB -0.926 40.767 42.059 -0.610 0.000 0.893 21 L HN 0.240 nan 8.230 nan 0.000 0.432 22 N N -0.289 118.229 118.700 -0.303 0.000 2.331 22 N HA -0.187 4.553 4.740 0.001 0.000 0.180 22 N C 1.744 177.158 175.510 -0.158 0.000 1.019 22 N CA 0.922 53.861 53.050 -0.185 0.000 0.881 22 N CB 0.040 38.457 38.487 -0.117 0.000 0.972 22 N HN 0.452 nan 8.380 nan 0.000 0.435 23 E N 0.464 120.561 120.200 -0.172 0.000 2.072 23 E HA -0.119 4.232 4.350 0.001 0.000 0.190 23 E C 1.907 178.423 176.600 -0.140 0.000 0.982 23 E CA 0.412 56.748 56.400 -0.106 0.000 0.803 23 E CB 0.046 29.724 29.700 -0.036 0.000 0.755 23 E HN 0.075 nan 8.360 nan 0.000 0.453 24 L N 1.469 122.524 121.223 -0.279 0.000 2.017 24 L HA -0.134 4.207 4.340 0.001 0.000 0.208 24 L C 2.204 178.974 176.870 -0.167 0.000 1.073 24 L CA 1.715 56.401 54.840 -0.255 0.000 0.745 24 L CB -0.377 41.395 42.059 -0.480 0.000 0.894 24 L HN -0.012 nan 8.230 nan 0.000 0.432 25 R N -1.180 119.210 120.500 -0.184 0.000 2.105 25 R HA -0.135 4.206 4.340 0.001 0.000 0.239 25 R C 2.129 178.389 176.300 -0.067 0.000 1.135 25 R CA 1.525 57.556 56.100 -0.115 0.000 0.967 25 R CB -0.553 29.678 30.300 -0.115 0.000 0.861 25 R HN 0.335 nan 8.270 nan 0.000 0.442 26 V N 1.079 120.953 119.914 -0.066 0.000 2.323 26 V HA -0.198 3.923 4.120 0.001 0.000 0.244 26 V C 1.884 177.964 176.094 -0.024 0.000 1.041 26 V CA 1.624 63.902 62.300 -0.037 0.000 1.025 26 V CB -0.280 31.523 31.823 -0.033 0.000 0.656 26 V HN 0.271 nan 8.190 nan 0.000 0.451 27 K N -0.120 120.263 120.400 -0.027 0.000 2.362 27 K HA 0.002 4.323 4.320 0.001 0.000 0.200 27 K C 1.853 178.451 176.600 -0.004 0.000 1.046 27 K CA 0.821 57.103 56.287 -0.008 0.000 0.952 27 K CB -0.176 32.326 32.500 0.003 0.000 0.753 27 K HN 0.382 nan 8.250 nan 0.000 0.466 28 L N 0.924 122.139 121.223 -0.013 0.000 2.465 28 L HA -0.052 4.289 4.340 0.001 0.000 0.224 28 L C 0.073 176.943 176.870 0.000 0.000 1.145 28 L CA 0.430 55.268 54.840 -0.003 0.000 0.834 28 L CB -0.327 41.730 42.059 -0.003 0.000 0.944 28 L HN 0.135 nan 8.230 nan 0.000 0.451 29 K N -0.004 120.395 120.400 -0.001 0.000 3.689 29 K HA -0.158 4.163 4.320 0.001 0.000 0.276 29 K C -2.221 174.385 176.600 0.010 0.000 0.932 29 K CA -0.256 56.032 56.287 0.002 0.000 0.758 29 K CB -1.348 31.152 32.500 -0.001 0.000 1.500 29 K HN 0.250 nan 8.250 nan 0.000 0.448 30 P HA 0.023 nan 4.420 nan 0.000 0.272 30 P C -0.592 176.726 177.300 0.031 0.000 1.230 30 P CA 0.260 63.381 63.100 0.036 0.000 0.788 30 P CB 0.686 32.412 31.700 0.043 0.000 0.949 31 E N 0.381 120.608 120.200 0.044 0.000 2.185 31 E HA 0.495 4.846 4.350 0.001 0.000 0.261 31 E C 0.352 176.984 176.600 0.053 0.000 0.879 31 E CA -0.576 55.847 56.400 0.038 0.000 0.756 31 E CB 1.140 30.856 29.700 0.027 0.000 1.152 31 E HN 0.789 nan 8.360 nan 0.000 0.416 32 G N 3.638 112.459 108.800 0.035 0.000 2.642 32 G HA2 -0.251 3.710 3.960 0.001 0.000 0.231 32 G HA3 -0.251 3.710 3.960 0.001 0.000 0.231 32 G C -0.541 174.374 174.900 0.025 0.000 1.338 32 G CA -0.093 45.025 45.100 0.030 0.000 0.883 32 G HN 0.791 nan 8.290 nan 0.000 0.570 33 N N -2.468 116.237 118.700 0.009 0.000 3.046 33 N HA 0.650 5.390 4.740 0.001 0.000 0.243 33 N C -1.027 174.465 175.510 -0.031 0.000 1.452 33 N CA 0.143 53.193 53.050 -0.000 0.000 0.882 33 N CB 1.665 40.155 38.487 0.005 0.000 1.425 33 N HN 1.218 nan 8.380 nan 0.000 0.517 34 S N -0.645 115.041 115.700 -0.023 0.000 2.756 34 S HA 0.346 4.816 4.470 0.001 0.000 0.303 34 S C -0.665 173.981 174.600 0.075 0.000 1.135 34 S CA -0.424 57.753 58.200 -0.038 0.000 1.066 34 S CB -0.445 62.725 63.200 -0.049 0.000 1.008 34 S HN 0.701 nan 8.310 nan 0.000 0.482 35 H N 2.914 121.968 119.070 -0.027 0.000 2.861 35 H HA -0.224 4.332 4.556 0.001 0.000 0.289 35 H C 1.264 176.595 175.328 0.004 0.000 1.176 35 H CA 1.510 57.554 56.048 -0.006 0.000 1.146 35 H CB -1.332 28.434 29.762 0.006 0.000 1.330 35 H HN 1.408 nan 8.280 nan 0.000 0.379 36 G N -0.338 108.501 108.800 0.066 0.000 2.213 36 G HA2 -0.287 3.673 3.960 0.001 0.000 0.236 36 G HA3 -0.287 3.673 3.960 0.001 0.000 0.236 36 G C 0.348 175.278 174.900 0.050 0.000 0.991 36 G CA 0.141 45.272 45.100 0.051 0.000 0.629 36 G HN 0.427 nan 8.290 nan 0.000 0.517 37 I N 2.638 123.246 120.570 0.062 0.000 2.371 37 I HA 0.310 4.481 4.170 0.001 0.000 0.290 37 I C -2.002 174.137 176.117 0.036 0.000 1.028 37 I CA -2.244 59.088 61.300 0.053 0.000 1.345 37 I CB 1.266 39.304 38.000 0.063 0.000 1.407 37 I HN -0.149 nan 8.210 nan 0.000 0.501 38 P HA -0.036 nan 4.420 nan 0.000 0.262 38 P C -0.789 176.536 177.300 0.042 0.000 1.182 38 P CA -0.049 63.071 63.100 0.034 0.000 0.761 38 P CB 0.421 32.139 31.700 0.030 0.000 0.795 39 L N 5.467 126.717 121.223 0.044 0.000 2.287 39 L HA 0.319 4.660 4.340 0.001 0.000 0.287 39 L C -0.607 176.326 176.870 0.105 0.000 1.022 39 L CA -0.413 54.462 54.840 0.057 0.000 0.814 39 L CB 0.355 42.438 42.059 0.041 0.000 1.217 39 L HN 0.226 nan 8.230 nan 0.000 0.420 40 L N 4.555 125.853 121.223 0.125 0.000 2.467 40 L HA 0.250 4.591 4.340 0.001 0.000 0.270 40 L C 0.778 177.734 176.870 0.142 0.000 1.205 40 L CA -0.309 54.610 54.840 0.131 0.000 0.828 40 L CB 0.123 42.283 42.059 0.169 0.000 1.101 40 L HN 0.597 nan 8.230 nan 0.000 0.479 41 R N 1.464 122.004 120.500 0.068 0.000 2.570 41 R HA -0.048 4.293 4.340 0.001 0.000 0.277 41 R C 1.073 177.342 176.300 -0.051 0.000 1.039 41 R CA 0.016 56.115 56.100 -0.002 0.000 1.065 41 R CB 0.521 30.799 30.300 -0.037 0.000 0.964 41 R HN 0.507 nan 8.270 nan 0.000 0.428 42 K N 2.890 123.138 120.400 -0.253 0.000 2.025 42 K HA -0.132 4.189 4.320 0.001 0.000 0.207 42 K C -0.042 176.427 176.600 -0.218 0.000 1.049 42 K CA 1.454 57.492 56.287 -0.415 0.000 0.933 42 K CB 0.217 32.092 32.500 -1.041 0.000 0.714 42 K HN 0.545 nan 8.250 nan 0.000 0.438 43 K N -1.088 119.195 120.400 -0.194 0.000 2.469 43 K HA 0.415 4.735 4.320 0.001 0.000 0.254 43 K C -1.627 174.910 176.600 -0.106 0.000 0.939 43 K CA -1.072 55.137 56.287 -0.129 0.000 0.812 43 K CB 2.098 34.523 32.500 -0.125 0.000 1.301 43 K HN 0.035 nan 8.250 nan 0.000 0.433 44 c N 4.212 122.755 118.600 -0.094 0.000 3.096 44 c HA 0.101 4.672 4.570 0.001 0.000 0.329 44 c C 0.599 174.632 174.090 -0.096 0.000 0.912 44 c CA -0.449 55.822 56.329 -0.097 0.000 1.168 44 c CB -0.473 41.965 42.510 -0.121 0.000 1.627 44 c HN 1.080 nan 8.230 nan 0.000 0.622 45 D N 0.949 121.316 120.400 -0.057 0.000 2.084 45 D HA -0.130 4.510 4.640 0.001 0.000 0.196 45 D C 0.552 176.855 176.300 0.005 0.000 0.985 45 D CA 0.902 54.888 54.000 -0.024 0.000 0.826 45 D CB -0.448 40.344 40.800 -0.014 0.000 0.978 45 D HN 0.622 nan 8.370 nan 0.000 0.456 46 D N 2.030 122.431 120.400 0.002 0.000 2.455 46 D HA -0.006 4.635 4.640 0.001 0.000 0.265 46 D C -1.666 174.681 176.300 0.078 0.000 1.284 46 D CA -1.406 52.612 54.000 0.031 0.000 0.944 46 D CB 1.302 42.110 40.800 0.014 0.000 1.121 46 D HN -0.045 nan 8.370 nan 0.000 0.525 47 P HA -0.028 nan 4.420 nan 0.000 0.223 47 P C 1.129 178.571 177.300 0.237 0.000 1.144 47 P CA 0.833 64.130 63.100 0.328 0.000 0.783 47 P CB 0.249 32.074 31.700 0.209 0.000 0.771 48 G N -0.055 108.812 108.800 0.111 0.000 2.848 48 G HA2 -0.112 3.848 3.960 0.001 0.000 0.208 48 G HA3 -0.112 3.848 3.960 0.001 0.000 0.208 48 G C 0.833 175.773 174.900 0.066 0.000 1.152 48 G CA 0.239 45.380 45.100 0.069 0.000 0.789 48 G HN 0.411 nan 8.290 nan 0.000 0.531 49 K N -1.803 118.641 120.400 0.073 0.000 2.612 49 K HA 0.131 4.452 4.320 0.001 0.000 0.177 49 K C 0.143 176.746 176.600 0.004 0.000 1.333 49 K CA -0.259 56.052 56.287 0.040 0.000 1.120 49 K CB -0.556 31.954 32.500 0.017 0.000 1.121 49 K HN 0.077 nan 8.250 nan 0.000 0.556 50 c N 1.237 119.823 118.600 -0.022 0.000 2.881 50 c HA 0.505 5.076 4.570 0.001 0.000 0.290 50 c C -0.572 173.219 174.090 -0.498 0.000 1.362 50 c CA -0.409 55.781 56.329 -0.232 0.000 1.757 50 c CB -1.541 40.786 42.510 -0.305 0.000 2.265 50 c HN 0.349 nan 8.230 nan 0.000 0.600 51 F N -0.591 119.364 119.950 0.010 0.000 2.576 51 F HA 0.582 5.109 4.527 0.001 0.000 0.313 51 F C -0.231 175.578 175.800 0.015 0.000 1.078 51 F CA -0.805 57.203 58.000 0.014 0.000 0.921 51 F CB 1.244 40.234 39.000 -0.017 0.000 1.232 51 F HN -0.338 nan 8.300 nan 0.000 0.459 52 V N 4.040 124.085 119.914 0.219 0.000 2.459 52 V HA 0.401 4.521 4.120 0.001 0.000 0.295 52 V C -0.313 175.885 176.094 0.174 0.000 1.029 52 V CA -0.784 61.606 62.300 0.149 0.000 0.874 52 V CB 1.834 33.717 31.823 0.099 0.000 0.985 52 V HN 0.520 nan 8.190 nan 0.000 0.438 53 L N 5.349 126.663 121.223 0.151 0.000 2.265 53 L HA 0.490 4.830 4.340 0.001 0.000 0.288 53 L C -0.519 176.459 176.870 0.181 0.000 1.058 53 L CA -0.515 54.426 54.840 0.169 0.000 0.809 53 L CB 1.650 43.802 42.059 0.156 0.000 1.179 53 L HN 0.369 nan 8.230 nan 0.000 0.429 54 V N 3.541 123.577 119.914 0.203 0.000 2.328 54 V HA 0.382 4.503 4.120 0.001 0.000 0.278 54 V C 0.502 176.700 176.094 0.173 0.000 1.021 54 V CA -0.588 61.850 62.300 0.230 0.000 0.838 54 V CB 1.404 33.400 31.823 0.288 0.000 0.999 54 V HN 0.834 nan 8.190 nan 0.000 0.447 55 A N 7.271 130.177 122.820 0.144 0.000 2.316 55 A HA 0.688 5.008 4.320 0.001 0.000 0.311 55 A C -0.352 177.259 177.584 0.046 0.000 1.339 55 A CA -0.281 51.807 52.037 0.085 0.000 0.960 55 A CB -0.147 18.894 19.000 0.070 0.000 1.152 55 A HN 0.822 nan 8.150 nan 0.000 0.547 56 L N 3.341 124.581 121.223 0.028 0.000 2.264 56 L HA 0.507 4.848 4.340 0.001 0.000 0.289 56 L C 0.324 177.172 176.870 -0.038 0.000 1.044 56 L CA -0.254 54.587 54.840 0.000 0.000 0.807 56 L CB 1.515 43.585 42.059 0.017 0.000 1.192 56 L HN 0.772 nan 8.230 nan 0.000 0.425 57 S N 1.039 116.690 115.700 -0.081 0.000 2.536 57 S HA 0.652 5.123 4.470 0.001 0.000 0.287 57 S C -0.742 173.786 174.600 -0.120 0.000 1.101 57 S CA -1.057 57.090 58.200 -0.088 0.000 0.950 57 S CB 2.183 65.334 63.200 -0.082 0.000 1.056 57 S HN 0.645 nan 8.310 nan 0.000 0.481 58 N N 0.729 119.373 118.700 -0.094 0.000 2.643 58 N HA 0.402 5.143 4.740 0.001 0.000 0.305 58 N C -0.115 175.340 175.510 -0.091 0.000 1.283 58 N CA -0.713 52.277 53.050 -0.099 0.000 0.946 58 N CB -0.430 38.011 38.487 -0.077 0.000 1.149 58 N HN 0.444 nan 8.380 nan 0.000 0.600 59 D N -0.959 119.392 120.400 -0.082 0.000 2.182 59 D HA -0.113 4.527 4.640 0.001 0.000 0.201 59 D C 0.657 176.925 176.300 -0.054 0.000 0.986 59 D CA 1.160 55.119 54.000 -0.068 0.000 0.847 59 D CB -0.253 40.512 40.800 -0.059 0.000 0.942 59 D HN 0.470 nan 8.370 nan 0.000 0.467 60 N N -0.388 118.282 118.700 -0.050 0.000 2.515 60 N HA 0.030 4.771 4.740 0.001 0.000 0.185 60 N C 1.454 176.940 175.510 -0.040 0.000 1.109 60 N CA 1.035 54.061 53.050 -0.041 0.000 0.903 60 N CB 0.891 39.355 38.487 -0.037 0.000 0.969 60 N HN 0.320 nan 8.380 nan 0.000 0.450 61 G N 0.664 109.436 108.800 -0.047 0.000 2.195 61 G HA2 -0.279 3.682 3.960 0.001 0.000 0.246 61 G HA3 -0.279 3.682 3.960 0.001 0.000 0.246 61 G C -0.022 174.853 174.900 -0.041 0.000 0.984 61 G CA -0.268 44.806 45.100 -0.044 0.000 0.633 61 G HN 0.393 nan 8.290 nan 0.000 0.525 62 Q N -0.177 119.597 119.800 -0.042 0.000 2.315 62 Q HA 0.475 4.815 4.340 0.001 0.000 0.289 62 Q C -0.107 175.867 176.000 -0.043 0.000 1.044 62 Q CA 0.243 56.022 55.803 -0.039 0.000 0.920 62 Q CB 1.231 29.944 28.738 -0.041 0.000 1.214 62 Q HN 0.491 nan 8.270 nan 0.000 0.392 63 L N 1.804 123.005 121.223 -0.036 0.000 2.365 63 L HA 0.747 5.088 4.340 0.001 0.000 0.273 63 L C -1.572 175.280 176.870 -0.030 0.000 1.000 63 L CA -0.336 54.485 54.840 -0.033 0.000 0.819 63 L CB 1.956 44.000 42.059 -0.025 0.000 1.284 63 L HN 0.626 nan 8.230 nan 0.000 0.418 64 A N 4.028 126.831 122.820 -0.029 0.000 2.357 64 A HA 0.667 4.988 4.320 0.001 0.000 0.295 64 A C -0.986 176.600 177.584 0.002 0.000 1.121 64 A CA -0.505 51.516 52.037 -0.025 0.000 0.742 64 A CB 0.690 19.638 19.000 -0.087 0.000 1.181 64 A HN 0.735 nan 8.150 nan 0.000 0.454 65 E N 2.790 122.994 120.200 0.007 0.000 2.081 65 E HA 0.345 4.696 4.350 0.001 0.000 0.276 65 E C -0.551 176.136 176.600 0.145 0.000 0.950 65 E CA -0.498 55.945 56.400 0.072 0.000 0.776 65 E CB 1.170 30.920 29.700 0.083 0.000 1.094 65 E HN 0.540 nan 8.360 nan 0.000 0.402 66 I N 2.408 123.087 120.570 0.182 0.000 2.342 66 I HA 0.286 4.456 4.170 0.001 0.000 0.291 66 I C 0.466 176.747 176.117 0.273 0.000 1.010 66 I CA -0.724 60.707 61.300 0.218 0.000 1.308 66 I CB 0.766 38.847 38.000 0.135 0.000 1.400 66 I HN 0.413 nan 8.210 nan 0.000 0.488 67 A N 8.162 131.161 122.820 0.299 0.000 2.276 67 A HA 0.698 5.019 4.320 0.001 0.000 0.300 67 A C -0.175 177.574 177.584 0.275 0.000 1.235 67 A CA -0.371 51.774 52.037 0.181 0.000 0.867 67 A CB 0.208 19.122 19.000 -0.144 0.000 1.137 67 A HN 0.681 nan 8.150 nan 0.000 0.527 68 I N 2.558 123.330 120.570 0.336 0.000 2.389 68 I HA 0.165 4.335 4.170 0.001 0.000 0.288 68 I C -0.277 176.046 176.117 0.344 0.000 0.999 68 I CA -0.706 60.782 61.300 0.313 0.000 1.129 68 I CB 1.714 39.823 38.000 0.182 0.000 1.288 68 I HN 0.651 nan 8.210 nan 0.000 0.444 69 D N 5.414 125.997 120.400 0.305 0.000 2.450 69 D HA -0.013 4.627 4.640 0.001 0.000 0.247 69 D C 1.159 177.441 176.300 -0.030 0.000 1.162 69 D CA 0.087 54.082 54.000 -0.009 0.000 0.879 69 D CB 1.768 42.639 40.800 0.119 0.000 1.163 69 D HN 0.437 nan 8.370 nan 0.000 0.472 70 V N 1.834 121.656 119.914 -0.153 0.000 3.380 70 V HA -0.084 4.037 4.120 0.001 0.000 0.268 70 V C 1.790 177.884 176.094 -0.000 0.000 1.168 70 V CA 1.712 63.979 62.300 -0.056 0.000 1.156 70 V CB -0.792 30.982 31.823 -0.081 0.000 0.785 70 V HN 0.678 nan 8.190 nan 0.000 0.487 71 T N -1.878 112.676 114.554 -0.001 0.000 3.037 71 T HA 0.084 4.435 4.350 0.001 0.000 0.252 71 T C 1.641 176.447 174.700 0.178 0.000 1.073 71 T CA 1.055 63.190 62.100 0.059 0.000 1.091 71 T CB -0.010 68.862 68.868 0.007 0.000 0.935 71 T HN 0.756 nan 8.240 nan 0.000 0.488 72 S N 0.106 115.934 115.700 0.212 0.000 2.604 72 S HA 0.322 4.793 4.470 0.001 0.000 0.235 72 S C 0.901 175.689 174.600 0.313 0.000 1.043 72 S CA 0.386 58.811 58.200 0.375 0.000 0.997 72 S CB 0.266 63.643 63.200 0.295 0.000 0.956 72 S HN 0.655 nan 8.310 nan 0.000 0.535 73 V N -0.239 119.792 119.914 0.195 0.000 3.444 73 V HA -0.234 3.887 4.120 0.001 0.000 0.197 73 V C 0.032 176.232 176.094 0.175 0.000 0.437 73 V CA 1.444 63.809 62.300 0.109 0.000 1.061 73 V CB -3.025 28.774 31.823 -0.040 0.000 1.198 73 V HN 0.711 nan 8.190 nan 0.000 1.198 74 Y N -0.547 119.815 120.300 0.103 0.000 2.335 74 Y HA 0.595 5.145 4.550 0.001 0.000 0.323 74 Y C 0.503 176.531 175.900 0.213 0.000 1.224 74 Y CA -0.536 57.640 58.100 0.126 0.000 1.241 74 Y CB 1.582 40.109 38.460 0.112 0.000 1.235 74 Y HN 0.015 nan 8.280 nan 0.000 0.492 75 V N 6.000 125.889 119.914 -0.042 0.000 2.508 75 V HA 0.045 4.166 4.120 0.001 0.000 0.281 75 V C 0.697 177.060 176.094 0.448 0.000 1.041 75 V CA 0.370 62.770 62.300 0.167 0.000 1.016 75 V CB 0.576 32.450 31.823 0.084 0.000 0.984 75 V HN 0.804 nan 8.190 nan 0.000 0.478 76 V N 2.051 122.218 119.914 0.423 0.000 3.523 76 V HA 0.764 4.885 4.120 0.001 0.000 0.255 76 V C 0.727 177.008 176.094 0.311 0.000 1.226 76 V CA 0.950 63.549 62.300 0.498 0.000 1.092 76 V CB 0.062 32.166 31.823 0.470 0.000 0.817 76 V HN 1.019 nan 8.190 nan 0.000 0.458 77 G N -0.259 108.589 108.800 0.080 0.000 2.342 77 G HA2 0.564 4.525 3.960 0.001 0.000 0.297 77 G HA3 0.564 4.525 3.960 0.001 0.000 0.297 77 G C -1.721 173.165 174.900 -0.025 0.000 1.313 77 G CA -0.127 44.816 45.100 -0.262 0.000 0.830 77 G HN 1.074 nan 8.290 nan 0.000 0.506 78 Y N -2.166 117.880 120.300 -0.424 0.000 2.656 78 Y HA 0.829 5.380 4.550 0.001 0.000 0.334 78 Y C -0.971 174.343 175.900 -0.977 0.000 1.179 78 Y CA -1.295 56.511 58.100 -0.490 0.000 1.050 78 Y CB 1.560 39.843 38.460 -0.295 0.000 1.308 78 Y HN 0.736 nan 8.280 nan 0.000 0.456 79 Q N 2.099 121.295 119.800 -1.008 0.000 2.353 79 Q HA 0.770 5.110 4.340 0.001 0.000 0.268 79 Q C -1.833 174.006 176.000 -0.269 0.000 1.045 79 Q CA -1.176 54.106 55.803 -0.869 0.000 0.811 79 Q CB 2.512 30.602 28.738 -1.079 0.000 1.305 79 Q HN 0.942 nan 8.270 nan 0.000 0.447 80 V N 1.313 121.139 119.914 -0.147 0.000 2.577 80 V HA 0.640 4.761 4.120 0.001 0.000 0.303 80 V C 0.017 176.086 176.094 -0.042 0.000 1.042 80 V CA -0.731 61.557 62.300 -0.019 0.000 0.872 80 V CB 1.493 33.372 31.823 0.094 0.000 0.998 80 V HN 1.107 nan 8.190 nan 0.000 0.423 81 R N 2.333 122.809 120.500 -0.039 0.000 3.923 81 R HA -0.243 4.098 4.340 0.001 0.000 0.400 81 R C 0.679 176.943 176.300 -0.060 0.000 0.241 81 R CA 1.884 57.964 56.100 -0.034 0.000 1.284 81 R CB -1.055 29.238 30.300 -0.011 0.000 1.006 81 R HN 1.123 nan 8.270 nan 0.000 0.559 82 N N 2.414 121.080 118.700 -0.057 0.000 2.321 82 N HA 0.133 4.874 4.740 0.001 0.000 0.242 82 N C -0.534 174.907 175.510 -0.115 0.000 1.141 82 N CA 0.123 53.129 53.050 -0.073 0.000 0.864 82 N CB 0.481 38.940 38.487 -0.047 0.000 1.100 82 N HN 0.258 nan 8.380 nan 0.000 0.510 83 R N -0.118 120.290 120.500 -0.155 0.000 2.803 83 R HA 0.583 4.924 4.340 0.001 0.000 0.276 83 R C -0.690 175.341 176.300 -0.448 0.000 0.978 83 R CA -0.706 55.230 56.100 -0.273 0.000 0.939 83 R CB 1.857 32.038 30.300 -0.199 0.000 1.179 83 R HN 0.286 nan 8.270 nan 0.000 0.472 84 S N 0.669 115.968 115.700 -0.669 0.000 2.549 84 S HA 0.621 5.092 4.470 0.001 0.000 0.280 84 S C -1.383 172.589 174.600 -1.046 0.000 1.109 84 S CA -0.859 56.851 58.200 -0.816 0.000 0.905 84 S CB 1.177 64.060 63.200 -0.529 0.000 1.081 84 S HN 0.487 nan 8.310 nan 0.000 0.477 85 Y N 0.581 120.271 120.300 -1.016 0.000 2.442 85 Y HA 0.711 5.261 4.550 0.001 0.000 0.344 85 Y C -0.880 174.527 175.900 -0.821 0.000 0.976 85 Y CA -1.084 56.546 58.100 -0.783 0.000 1.040 85 Y CB 1.580 39.454 38.460 -0.977 0.000 1.228 85 Y HN 0.730 nan 8.280 nan 0.000 0.451 86 F N 1.732 121.609 119.950 -0.122 0.000 2.563 86 F HA 0.516 5.043 4.527 0.001 0.000 0.316 86 F C -0.371 175.389 175.800 -0.066 0.000 1.076 86 F CA -1.181 56.801 58.000 -0.030 0.000 0.921 86 F CB 1.261 40.395 39.000 0.223 0.000 1.209 86 F HN 0.323 nan 8.300 nan 0.000 0.462 87 F N 1.983 122.054 119.950 0.201 0.000 2.545 87 F HA 0.061 4.589 4.527 0.001 0.000 0.348 87 F C 1.822 177.665 175.800 0.073 0.000 1.163 87 F CA 0.019 58.051 58.000 0.054 0.000 1.331 87 F CB 0.730 39.806 39.000 0.127 0.000 1.138 87 F HN 0.569 nan 8.300 nan 0.000 0.602 88 K N 1.217 121.756 120.400 0.231 0.000 2.152 88 K HA -0.214 4.107 4.320 0.001 0.000 0.206 88 K C 1.163 177.837 176.600 0.123 0.000 1.048 88 K CA 1.843 58.214 56.287 0.140 0.000 0.933 88 K CB -0.153 32.425 32.500 0.130 0.000 0.721 88 K HN 0.741 nan 8.250 nan 0.000 0.447 89 D N -0.167 120.332 120.400 0.165 0.000 2.328 89 D HA 0.030 4.670 4.640 0.001 0.000 0.221 89 D C -0.067 176.330 176.300 0.160 0.000 1.072 89 D CA -0.128 53.944 54.000 0.121 0.000 0.850 89 D CB -0.028 40.819 40.800 0.079 0.000 0.922 89 D HN 0.154 nan 8.370 nan 0.000 0.516 90 A N 2.386 125.347 122.820 0.235 0.000 2.488 90 A HA 0.369 4.690 4.320 0.001 0.000 0.249 90 A C -1.888 175.788 177.584 0.152 0.000 1.083 90 A CA -0.940 51.259 52.037 0.270 0.000 0.768 90 A CB -0.082 19.161 19.000 0.404 0.000 1.017 90 A HN 0.127 nan 8.150 nan 0.000 0.496 91 P HA 0.068 nan 4.420 nan 0.000 0.269 91 P C -0.209 177.128 177.300 0.061 0.000 1.215 91 P CA -0.222 62.935 63.100 0.094 0.000 0.780 91 P CB 0.667 32.437 31.700 0.117 0.000 0.898 92 D N 1.544 121.957 120.400 0.023 0.000 2.116 92 D HA -0.173 4.467 4.640 0.001 0.000 0.193 92 D C 2.057 178.374 176.300 0.028 0.000 0.998 92 D CA 2.164 56.169 54.000 0.008 0.000 0.836 92 D CB -0.807 39.989 40.800 -0.007 0.000 0.951 92 D HN 0.453 nan 8.370 nan 0.000 0.449 93 A N 0.869 123.713 122.820 0.040 0.000 1.908 93 A HA -0.119 4.202 4.320 0.001 0.000 0.218 93 A C 2.303 179.907 177.584 0.034 0.000 1.181 93 A CA 2.544 54.607 52.037 0.043 0.000 0.627 93 A CB -0.722 18.319 19.000 0.069 0.000 0.818 93 A HN 0.265 nan 8.150 nan 0.000 0.445 94 A N -1.818 121.041 122.820 0.065 0.000 1.872 94 A HA -0.037 4.283 4.320 0.001 0.000 0.214 94 A C 2.140 179.583 177.584 -0.235 0.000 1.187 94 A CA 1.512 53.540 52.037 -0.016 0.000 0.614 94 A CB -0.822 18.253 19.000 0.126 0.000 0.826 94 A HN 0.678 nan 8.150 nan 0.000 0.442 95 Y N 1.123 121.146 120.300 -0.462 0.000 2.165 95 Y HA -0.230 4.321 4.550 0.001 0.000 0.286 95 Y C 2.230 177.760 175.900 -0.616 0.000 1.155 95 Y CA 2.387 59.905 58.100 -0.969 0.000 1.164 95 Y CB -0.133 37.929 38.460 -0.662 0.000 0.978 95 Y HN 0.502 nan 8.280 nan 0.000 0.513 96 E N -1.356 118.702 120.200 -0.237 0.000 2.122 96 E HA -0.027 4.323 4.350 0.001 0.000 0.190 96 E C 2.358 178.852 176.600 -0.176 0.000 0.977 96 E CA 0.751 57.041 56.400 -0.183 0.000 0.820 96 E CB -0.373 29.299 29.700 -0.047 0.000 0.770 96 E HN 0.551 nan 8.360 nan 0.000 0.462 97 G N 1.109 109.822 108.800 -0.146 0.000 2.494 97 G HA2 0.016 3.977 3.960 0.001 0.000 0.216 97 G HA3 0.016 3.977 3.960 0.001 0.000 0.216 97 G C 0.763 175.567 174.900 -0.160 0.000 1.140 97 G CA 0.041 45.075 45.100 -0.111 0.000 0.801 97 G HN -0.036 nan 8.290 nan 0.000 0.536 98 L N -0.626 120.451 121.223 -0.242 0.000 2.399 98 L HA 0.461 4.802 4.340 0.001 0.000 0.265 98 L C 0.173 176.937 176.870 -0.177 0.000 1.089 98 L CA -0.976 53.639 54.840 -0.375 0.000 0.802 98 L CB 0.608 42.279 42.059 -0.646 0.000 1.180 98 L HN 0.266 nan 8.230 nan 0.000 0.454 99 F N -0.049 119.879 119.950 -0.035 0.000 2.943 99 F HA -0.269 4.258 4.527 0.001 0.000 0.258 99 F C 0.703 176.460 175.800 -0.071 0.000 0.995 99 F CA 0.177 58.142 58.000 -0.060 0.000 0.896 99 F CB -1.383 37.557 39.000 -0.099 0.000 0.821 99 F HN 0.493 nan 8.300 nan 0.000 0.828 100 K N 0.619 121.053 120.400 0.058 0.000 2.276 100 K HA 0.113 4.433 4.320 0.001 0.000 0.259 100 K C 1.012 177.622 176.600 0.018 0.000 1.001 100 K CA -0.137 56.154 56.287 0.008 0.000 0.927 100 K CB 0.311 32.801 32.500 -0.018 0.000 0.969 100 K HN 0.350 nan 8.250 nan 0.000 0.490 101 N N 0.447 119.142 118.700 -0.008 0.000 2.756 101 N HA -0.164 4.577 4.740 0.001 0.000 0.248 101 N C -1.611 173.886 175.510 -0.022 0.000 1.062 101 N CA 1.213 54.255 53.050 -0.013 0.000 0.696 101 N CB -1.106 37.378 38.487 -0.005 0.000 0.946 101 N HN 0.767 nan 8.380 nan 0.000 0.548 102 T N -2.458 112.072 114.554 -0.040 0.000 2.864 102 T HA 0.640 4.990 4.350 0.001 0.000 0.299 102 T C 0.192 174.834 174.700 -0.098 0.000 1.166 102 T CA -0.964 61.089 62.100 -0.078 0.000 1.007 102 T CB 1.158 69.958 68.868 -0.113 0.000 1.219 102 T HN 0.155 nan 8.240 nan 0.000 0.506 103 I N 1.936 122.430 120.570 -0.127 0.000 2.322 103 I HA 0.276 4.446 4.170 0.001 0.000 0.292 103 I C 0.574 176.569 176.117 -0.203 0.000 1.060 103 I CA -0.492 60.732 61.300 -0.125 0.000 1.309 103 I CB 0.577 38.515 38.000 -0.105 0.000 1.415 103 I HN 0.414 nan 8.210 nan 0.000 0.492 104 K N 4.960 125.266 120.400 -0.157 0.000 2.174 104 K HA 0.568 4.888 4.320 0.001 0.000 0.275 104 K C -0.471 176.082 176.600 -0.080 0.000 1.015 104 K CA -0.413 55.774 56.287 -0.166 0.000 0.933 104 K CB 1.504 33.878 32.500 -0.209 0.000 1.025 104 K HN 0.477 nan 8.250 nan 0.000 0.463 105 T N 1.842 116.343 114.554 -0.089 0.000 2.912 105 T HA 0.291 4.642 4.350 0.001 0.000 0.299 105 T C -0.961 173.890 174.700 0.252 0.000 1.052 105 T CA -0.770 61.353 62.100 0.038 0.000 0.996 105 T CB 1.690 70.481 68.868 -0.128 0.000 1.070 105 T HN 0.453 nan 8.240 nan 0.000 0.465 106 R N 2.774 123.428 120.500 0.257 0.000 2.295 106 R HA 0.553 4.894 4.340 0.001 0.000 0.324 106 R C -0.367 176.031 176.300 0.162 0.000 0.968 106 R CA -0.632 55.597 56.100 0.215 0.000 0.837 106 R CB 0.414 30.702 30.300 -0.019 0.000 1.133 106 R HN 0.578 nan 8.270 nan 0.000 0.450 107 L N 3.687 124.939 121.223 0.049 0.000 2.482 107 L HA 0.052 4.393 4.340 0.001 0.000 0.273 107 L C 0.956 177.881 176.870 0.093 0.000 1.228 107 L CA 0.187 54.956 54.840 -0.118 0.000 0.827 107 L CB 0.536 42.218 42.059 -0.630 0.000 1.099 107 L HN 0.752 nan 8.230 nan 0.000 0.494 108 H N 1.271 120.384 119.070 0.072 0.000 2.538 108 H HA 0.191 4.748 4.556 0.001 0.000 0.286 108 H C -0.816 174.689 175.328 0.295 0.000 1.035 108 H CA -0.371 55.789 56.048 0.187 0.000 1.169 108 H CB -0.085 29.826 29.762 0.249 0.000 1.417 108 H HN 0.392 nan 8.280 nan 0.000 0.567 109 F N -1.876 118.264 119.950 0.318 0.000 2.613 109 F HA 0.658 5.186 4.527 0.001 0.000 0.310 109 F C 0.218 176.193 175.800 0.291 0.000 1.085 109 F CA -1.559 56.592 58.000 0.251 0.000 0.945 109 F CB 0.661 39.796 39.000 0.224 0.000 1.298 109 F HN -0.170 nan 8.300 nan 0.000 0.455 110 G N -0.311 108.696 108.800 0.345 0.000 2.547 110 G HA2 0.435 4.396 3.960 0.001 0.000 0.291 110 G HA3 0.435 4.396 3.960 0.001 0.000 0.291 110 G C 0.473 175.305 174.900 -0.114 0.000 1.211 110 G CA -0.578 44.602 45.100 0.134 0.000 0.950 110 G HN 1.225 nan 8.290 nan 0.000 0.504 111 G N -0.832 107.523 108.800 -0.741 0.000 3.088 111 G HA2 0.292 4.253 3.960 0.001 0.000 0.217 111 G HA3 0.292 4.253 3.960 0.001 0.000 0.217 111 G C 1.018 175.653 174.900 -0.443 0.000 1.159 111 G CA 0.814 45.072 45.100 -1.404 0.000 0.760 111 G HN 0.942 nan 8.290 nan 0.000 0.550 112 S N -0.779 114.755 115.700 -0.278 0.000 2.593 112 S HA 0.219 4.690 4.470 0.001 0.000 0.269 112 S C 1.078 175.580 174.600 -0.163 0.000 1.334 112 S CA -0.464 57.586 58.200 -0.250 0.000 1.015 112 S CB 0.730 63.842 63.200 -0.148 0.000 0.912 112 S HN 0.166 nan 8.310 nan 0.000 0.541 113 Y N 1.868 122.187 120.300 0.032 0.000 2.165 113 Y HA 0.033 4.584 4.550 0.001 0.000 0.286 113 Y C -0.324 175.563 175.900 -0.022 0.000 1.155 113 Y CA 1.211 59.326 58.100 0.026 0.000 1.164 113 Y CB -2.091 36.398 38.460 0.048 0.000 0.978 113 Y HN 0.607 nan 8.280 nan 0.000 0.513 114 P HA -0.076 nan 4.420 nan 0.000 0.221 114 P C 1.482 178.792 177.300 0.017 0.000 1.150 114 P CA 1.642 64.777 63.100 0.059 0.000 0.800 114 P CB 0.124 31.861 31.700 0.062 0.000 0.787 115 S N 0.056 115.771 115.700 0.024 0.000 2.387 115 S HA -0.012 4.459 4.470 0.001 0.000 0.226 115 S C 2.005 176.622 174.600 0.029 0.000 1.026 115 S CA 0.847 59.077 58.200 0.050 0.000 0.972 115 S CB -0.948 62.298 63.200 0.077 0.000 0.814 115 S HN 0.125 nan 8.310 nan 0.000 0.477 116 L N 1.276 122.506 121.223 0.010 0.000 2.141 116 L HA -0.075 4.265 4.340 0.001 0.000 0.209 116 L C 2.392 179.138 176.870 -0.207 0.000 1.094 116 L CA 1.076 55.888 54.840 -0.047 0.000 0.763 116 L CB -0.481 41.608 42.059 0.049 0.000 0.908 116 L HN 0.328 nan 8.230 nan 0.000 0.437 117 E N -0.022 120.017 120.200 -0.268 0.000 2.204 117 E HA -0.152 4.198 4.350 0.001 0.000 0.194 117 E C 2.203 178.559 176.600 -0.408 0.000 0.989 117 E CA 0.844 56.854 56.400 -0.650 0.000 0.824 117 E CB -0.213 29.138 29.700 -0.582 0.000 0.756 117 E HN 0.557 nan 8.360 nan 0.000 0.477 118 G N 1.101 109.794 108.800 -0.178 0.000 2.470 118 G HA2 -0.203 3.758 3.960 0.001 0.000 0.220 118 G HA3 -0.203 3.758 3.960 0.001 0.000 0.220 118 G C 1.222 176.060 174.900 -0.104 0.000 1.121 118 G CA 0.395 45.450 45.100 -0.076 0.000 0.766 118 G HN 0.065 nan 8.290 nan 0.000 0.553 119 E N 0.279 120.353 120.200 -0.210 0.000 2.437 119 E HA 0.180 4.531 4.350 0.001 0.000 0.195 119 E C 0.591 177.081 176.600 -0.182 0.000 1.029 119 E CA -0.189 56.057 56.400 -0.257 0.000 0.948 119 E CB 0.070 29.423 29.700 -0.578 0.000 1.082 119 E HN 0.486 nan 8.360 nan 0.000 0.456 120 K N -1.133 119.179 120.400 -0.146 0.000 3.407 120 K HA -0.191 4.130 4.320 0.001 0.000 0.312 120 K C 0.125 176.702 176.600 -0.038 0.000 1.302 120 K CA 0.878 57.160 56.287 -0.008 0.000 0.931 120 K CB -1.797 30.744 32.500 0.068 0.000 1.257 120 K HN 0.168 nan 8.250 nan 0.000 0.454 121 A N 1.289 123.973 122.820 -0.226 0.000 2.366 121 A HA 0.556 4.876 4.320 0.001 0.000 0.322 121 A C -0.782 176.672 177.584 -0.217 0.000 1.397 121 A CA -0.363 51.605 52.037 -0.114 0.000 0.984 121 A CB -0.061 18.896 19.000 -0.072 0.000 1.149 121 A HN 0.240 nan 8.150 nan 0.000 0.540 122 Y N 1.204 121.518 120.300 0.023 0.000 2.341 122 Y HA 0.353 4.904 4.550 0.001 0.000 0.337 122 Y C 1.503 177.403 175.900 0.001 0.000 1.014 122 Y CA -0.675 57.435 58.100 0.018 0.000 1.111 122 Y CB 1.701 40.163 38.460 0.004 0.000 1.194 122 Y HN 0.759 nan 8.280 nan 0.000 0.462 123 R N 1.208 121.766 120.500 0.098 0.000 2.105 123 R HA -0.176 4.165 4.340 0.001 0.000 0.239 123 R C 1.858 178.175 176.300 0.028 0.000 1.135 123 R CA 1.816 57.919 56.100 0.006 0.000 0.967 123 R CB 0.021 30.235 30.300 -0.142 0.000 0.861 123 R HN 0.794 nan 8.270 nan 0.000 0.442 124 E N 0.036 120.269 120.200 0.056 0.000 2.265 124 E HA -0.141 4.210 4.350 0.001 0.000 0.196 124 E C 1.026 177.641 176.600 0.024 0.000 0.996 124 E CA 1.685 58.100 56.400 0.026 0.000 0.832 124 E CB -0.140 29.567 29.700 0.013 0.000 0.756 124 E HN 0.382 nan 8.360 nan 0.000 0.491 125 T N -1.960 112.627 114.554 0.056 0.000 3.182 125 T HA 0.205 4.556 4.350 0.001 0.000 0.277 125 T C 0.157 174.884 174.700 0.044 0.000 1.013 125 T CA -0.519 61.603 62.100 0.037 0.000 0.900 125 T CB 0.289 69.174 68.868 0.028 0.000 1.098 125 T HN -0.118 nan 8.240 nan 0.000 0.543 126 T N 3.232 117.813 114.554 0.045 0.000 2.788 126 T HA 0.374 4.725 4.350 0.001 0.000 0.296 126 T C -0.681 174.026 174.700 0.012 0.000 1.009 126 T CA -0.616 61.504 62.100 0.033 0.000 0.949 126 T CB 1.024 69.920 68.868 0.047 0.000 0.946 126 T HN 0.204 nan 8.240 nan 0.000 0.453 127 D N 2.779 123.178 120.400 -0.002 0.000 2.423 127 D HA 0.284 4.924 4.640 0.001 0.000 0.238 127 D C 0.017 176.302 176.300 -0.024 0.000 1.142 127 D CA 0.221 54.210 54.000 -0.018 0.000 0.884 127 D CB 0.714 41.497 40.800 -0.028 0.000 1.199 127 D HN 0.363 nan 8.370 nan 0.000 0.438 128 L N 0.711 121.913 121.223 -0.035 0.000 2.354 128 L HA 0.804 5.145 4.340 0.001 0.000 0.264 128 L C 0.701 177.517 176.870 -0.090 0.000 1.008 128 L CA -0.667 54.145 54.840 -0.046 0.000 0.819 128 L CB 2.240 44.286 42.059 -0.023 0.000 1.339 128 L HN 0.582 nan 8.230 nan 0.000 0.420 129 G N 0.553 109.269 108.800 -0.141 0.000 2.369 129 G HA2 0.091 4.051 3.960 0.001 0.000 0.293 129 G HA3 0.091 4.051 3.960 0.001 0.000 0.293 129 G C -0.365 174.328 174.900 -0.344 0.000 1.301 129 G CA -0.395 44.555 45.100 -0.249 0.000 0.913 129 G HN 0.438 nan 8.290 nan 0.000 0.540 130 I N 0.147 120.363 120.570 -0.590 0.000 2.315 130 I HA 0.053 4.224 4.170 0.001 0.000 0.248 130 I C 2.321 178.278 176.117 -0.267 0.000 1.117 130 I CA 2.088 63.059 61.300 -0.549 0.000 1.404 130 I CB -0.108 37.369 38.000 -0.872 0.000 1.071 130 I HN 0.568 nan 8.210 nan 0.000 0.419 131 E N 0.576 120.642 120.200 -0.223 0.000 2.047 131 E HA -0.126 4.224 4.350 0.001 0.000 0.191 131 E C -0.124 176.412 176.600 -0.107 0.000 0.987 131 E CA 1.539 57.856 56.400 -0.138 0.000 0.799 131 E CB -1.673 27.959 29.700 -0.113 0.000 0.752 131 E HN 0.353 nan 8.360 nan 0.000 0.449 132 P HA -0.137 nan 4.420 nan 0.000 0.218 132 P C 1.594 178.854 177.300 -0.066 0.000 1.148 132 P CA 0.811 63.866 63.100 -0.075 0.000 0.822 132 P CB 0.005 31.663 31.700 -0.070 0.000 0.784 133 L N -0.511 120.666 121.223 -0.077 0.000 2.072 133 L HA -0.056 4.285 4.340 0.001 0.000 0.205 133 L C 2.281 179.124 176.870 -0.045 0.000 1.079 133 L CA 1.740 56.555 54.840 -0.042 0.000 0.752 133 L CB -0.776 41.279 42.059 -0.006 0.000 0.906 133 L HN -0.215 nan 8.230 nan 0.000 0.436 134 R N -0.463 119.999 120.500 -0.063 0.000 2.081 134 R HA -0.128 4.212 4.340 0.001 0.000 0.235 134 R C 2.269 178.533 176.300 -0.061 0.000 1.131 134 R CA 1.982 58.043 56.100 -0.065 0.000 0.960 134 R CB -0.552 29.703 30.300 -0.074 0.000 0.856 134 R HN 0.399 nan 8.270 nan 0.000 0.436 135 I N -0.092 120.442 120.570 -0.060 0.000 2.315 135 I HA -0.154 4.017 4.170 0.001 0.000 0.248 135 I C 2.550 178.632 176.117 -0.058 0.000 1.117 135 I CA 1.330 62.598 61.300 -0.054 0.000 1.404 135 I CB -0.608 37.363 38.000 -0.049 0.000 1.071 135 I HN 0.307 nan 8.210 nan 0.000 0.419 136 G N 1.322 110.086 108.800 -0.061 0.000 2.421 136 G HA2 -0.196 3.765 3.960 0.001 0.000 0.216 136 G HA3 -0.196 3.765 3.960 0.001 0.000 0.216 136 G C 1.697 176.538 174.900 -0.099 0.000 1.171 136 G CA 0.638 45.693 45.100 -0.075 0.000 0.775 136 G HN 0.297 nan 8.290 nan 0.000 0.543 137 I N 0.555 121.074 120.570 -0.085 0.000 2.179 137 I HA -0.180 3.991 4.170 0.001 0.000 0.242 137 I C 2.702 178.768 176.117 -0.085 0.000 1.088 137 I CA 1.598 62.843 61.300 -0.093 0.000 1.357 137 I CB -0.210 37.748 38.000 -0.069 0.000 1.051 137 I HN 0.157 nan 8.210 nan 0.000 0.409 138 K N 1.573 121.932 120.400 -0.068 0.000 2.044 138 K HA -0.241 4.080 4.320 0.001 0.000 0.210 138 K C 2.115 178.680 176.600 -0.058 0.000 1.049 138 K CA 1.720 57.973 56.287 -0.056 0.000 0.927 138 K CB -0.024 32.447 32.500 -0.048 0.000 0.713 138 K HN 0.233 nan 8.250 nan 0.000 0.443 139 K N 0.483 120.843 120.400 -0.066 0.000 2.097 139 K HA -0.089 4.231 4.320 0.001 0.000 0.205 139 K C 2.182 178.727 176.600 -0.090 0.000 1.050 139 K CA 1.186 57.434 56.287 -0.065 0.000 0.938 139 K CB -0.086 32.376 32.500 -0.062 0.000 0.718 139 K HN 0.199 nan 8.250 nan 0.000 0.442 140 L N 0.690 121.832 121.223 -0.134 0.000 2.093 140 L HA -0.205 4.136 4.340 0.001 0.000 0.208 140 L C 2.192 179.011 176.870 -0.085 0.000 1.085 140 L CA 1.266 55.997 54.840 -0.181 0.000 0.755 140 L CB -0.383 41.480 42.059 -0.325 0.000 0.904 140 L HN 0.218 nan 8.230 nan 0.000 0.435 141 D N 0.078 120.442 120.400 -0.061 0.000 2.123 141 D HA -0.190 4.450 4.640 0.001 0.000 0.200 141 D C 2.032 178.323 176.300 -0.015 0.000 0.976 141 D CA 1.082 55.067 54.000 -0.025 0.000 0.831 141 D CB 0.156 40.939 40.800 -0.029 0.000 0.974 141 D HN 0.230 nan 8.370 nan 0.000 0.469 142 E N -0.385 119.801 120.200 -0.024 0.000 2.204 142 E HA -0.098 4.253 4.350 0.001 0.000 0.195 142 E C 0.894 177.496 176.600 0.003 0.000 0.990 142 E CA 0.528 56.922 56.400 -0.010 0.000 0.821 142 E CB -0.038 29.654 29.700 -0.014 0.000 0.750 142 E HN 0.341 nan 8.360 nan 0.000 0.477 143 N N 0.326 119.015 118.700 -0.018 0.000 2.322 143 N HA 0.085 4.826 4.740 0.001 0.000 0.216 143 N C -0.430 175.067 175.510 -0.021 0.000 1.144 143 N CA 0.019 53.064 53.050 -0.008 0.000 0.830 143 N CB 0.922 39.378 38.487 -0.050 0.000 1.034 143 N HN -0.028 nan 8.380 nan 0.000 0.484 144 A N 1.525 124.368 122.820 0.037 0.000 3.118 144 A HA 0.329 4.650 4.320 0.001 0.000 0.256 144 A C 0.604 178.290 177.584 0.170 0.000 1.667 144 A CA -0.285 51.838 52.037 0.143 0.000 1.338 144 A CB -0.991 18.072 19.000 0.105 0.000 1.127 144 A HN 0.403 nan 8.150 nan 0.000 0.634 145 I N -4.576 116.129 120.570 0.226 0.000 3.354 145 I HA 0.483 4.653 4.170 0.001 0.000 0.316 145 I C -0.216 176.070 176.117 0.281 0.000 1.182 145 I CA -1.028 60.387 61.300 0.192 0.000 0.942 145 I CB 1.033 39.108 38.000 0.124 0.000 1.299 145 I HN -0.007 nan 8.210 nan 0.000 0.473 146 D N 0.780 121.285 120.400 0.176 0.000 2.103 146 D HA -0.073 4.568 4.640 0.001 0.000 0.199 146 D C 0.345 176.689 176.300 0.073 0.000 0.978 146 D CA 1.644 55.736 54.000 0.153 0.000 0.829 146 D CB -0.071 40.773 40.800 0.073 0.000 0.981 146 D HN 0.489 nan 8.370 nan 0.000 0.464 147 N N 1.450 120.161 118.700 0.018 0.000 3.331 147 N HA 0.041 4.782 4.740 0.001 0.000 0.303 147 N C -0.466 175.004 175.510 -0.066 0.000 1.326 147 N CA -0.135 52.861 53.050 -0.090 0.000 1.207 147 N CB -0.032 38.428 38.487 -0.045 0.000 1.477 147 N HN 0.297 nan 8.380 nan 0.000 0.541 148 Y N -0.638 119.680 120.300 0.030 0.000 2.314 148 Y HA 0.344 4.895 4.550 0.001 0.000 0.334 148 Y C 0.242 176.146 175.900 0.007 0.000 1.266 148 Y CA -0.882 57.219 58.100 0.001 0.000 1.391 148 Y CB 0.612 39.048 38.460 -0.041 0.000 1.306 148 Y HN -0.140 nan 8.280 nan 0.000 0.558 149 K N 4.390 124.922 120.400 0.221 0.000 2.268 149 K HA 0.193 4.514 4.320 0.001 0.000 0.276 149 K C -2.057 174.688 176.600 0.242 0.000 1.080 149 K CA -1.794 54.579 56.287 0.143 0.000 0.910 149 K CB 1.178 33.720 32.500 0.070 0.000 1.163 149 K HN 0.528 nan 8.250 nan 0.000 0.465 150 P HA -0.241 nan 4.420 nan 0.000 0.218 150 P C 1.217 178.531 177.300 0.024 0.000 1.148 150 P CA 1.442 64.731 63.100 0.314 0.000 0.822 150 P CB 0.045 31.954 31.700 0.348 0.000 0.784 151 T N -2.145 112.406 114.554 -0.005 0.000 2.788 151 T HA -0.127 4.224 4.350 0.001 0.000 0.268 151 T C 1.804 176.485 174.700 -0.032 0.000 1.044 151 T CA 1.084 63.150 62.100 -0.057 0.000 1.139 151 T CB -0.832 68.023 68.868 -0.023 0.000 0.867 151 T HN 0.234 nan 8.240 nan 0.000 0.454 152 E N 0.766 120.969 120.200 0.005 0.000 2.107 152 E HA 0.075 4.426 4.350 0.001 0.000 0.191 152 E C 2.231 178.822 176.600 -0.016 0.000 0.982 152 E CA 0.877 57.274 56.400 -0.004 0.000 0.809 152 E CB -0.221 29.480 29.700 0.002 0.000 0.756 152 E HN 0.538 nan 8.360 nan 0.000 0.459 153 I N 1.246 121.825 120.570 0.015 0.000 2.252 153 I HA -0.234 3.937 4.170 0.001 0.000 0.245 153 I C 2.582 178.740 176.117 0.069 0.000 1.102 153 I CA 0.807 62.113 61.300 0.009 0.000 1.385 153 I CB -0.289 37.749 38.000 0.064 0.000 1.064 153 I HN 0.062 nan 8.210 nan 0.000 0.414 154 A N 0.960 123.808 122.820 0.048 0.000 1.877 154 A HA -0.243 4.078 4.320 0.001 0.000 0.216 154 A C 2.521 180.118 177.584 0.023 0.000 1.186 154 A CA 2.418 54.453 52.037 -0.003 0.000 0.620 154 A CB -0.911 17.882 19.000 -0.344 0.000 0.822 154 A HN 0.526 nan 8.150 nan 0.000 0.443 155 S N -0.594 115.098 115.700 -0.013 0.000 2.383 155 S HA -0.107 4.364 4.470 0.001 0.000 0.227 155 S C 2.032 176.635 174.600 0.005 0.000 1.026 155 S CA 1.554 59.756 58.200 0.004 0.000 0.981 155 S CB -0.656 62.542 63.200 -0.003 0.000 0.818 155 S HN 0.426 nan 8.310 nan 0.000 0.472 156 S N 2.187 117.874 115.700 -0.023 0.000 2.368 156 S HA 0.152 4.622 4.470 0.001 0.000 0.224 156 S C 1.800 176.368 174.600 -0.054 0.000 1.029 156 S CA 1.256 59.422 58.200 -0.058 0.000 0.988 156 S CB -0.551 62.581 63.200 -0.113 0.000 0.838 156 S HN 0.449 nan 8.310 nan 0.000 0.462 157 L N 0.779 121.986 121.223 -0.027 0.000 2.217 157 L HA -0.028 4.312 4.340 0.001 0.000 0.211 157 L C 2.293 179.220 176.870 0.096 0.000 1.107 157 L CA 0.447 55.298 54.840 0.019 0.000 0.783 157 L CB -0.424 41.717 42.059 0.137 0.000 0.919 157 L HN 0.279 nan 8.230 nan 0.000 0.442 158 L N -0.454 120.838 121.223 0.115 0.000 2.083 158 L HA -0.147 4.194 4.340 0.001 0.000 0.209 158 L C 2.323 179.261 176.870 0.114 0.000 1.083 158 L CA 1.651 56.580 54.840 0.148 0.000 0.752 158 L CB -0.372 41.767 42.059 0.134 0.000 0.899 158 L HN -0.074 nan 8.230 nan 0.000 0.433 159 V N -1.424 118.526 119.914 0.061 0.000 2.307 159 V HA -0.245 3.876 4.120 0.001 0.000 0.245 159 V C 2.496 178.621 176.094 0.051 0.000 1.045 159 V CA 1.574 63.900 62.300 0.042 0.000 1.024 159 V CB -0.451 31.376 31.823 0.007 0.000 0.651 159 V HN 0.311 nan 8.190 nan 0.000 0.449 160 V N -0.096 119.837 119.914 0.032 0.000 2.295 160 V HA -0.265 3.856 4.120 0.001 0.000 0.246 160 V C 2.215 178.342 176.094 0.054 0.000 1.049 160 V CA 2.205 64.528 62.300 0.037 0.000 1.024 160 V CB -0.492 31.322 31.823 -0.015 0.000 0.648 160 V HN 0.434 nan 8.190 nan 0.000 0.447 161 I N -0.334 120.258 120.570 0.036 0.000 2.208 161 I HA -0.336 3.835 4.170 0.001 0.000 0.245 161 I C 2.670 178.836 176.117 0.081 0.000 1.097 161 I CA 1.774 63.067 61.300 -0.013 0.000 1.363 161 I CB -0.338 37.626 38.000 -0.061 0.000 1.051 161 I HN 0.415 nan 8.210 nan 0.000 0.413 162 Q N -0.187 119.697 119.800 0.141 0.000 2.137 162 Q HA -0.067 4.274 4.340 0.001 0.000 0.198 162 Q C 2.229 178.320 176.000 0.152 0.000 0.960 162 Q CA 1.138 57.037 55.803 0.160 0.000 0.847 162 Q CB -0.015 28.807 28.738 0.140 0.000 0.915 162 Q HN 0.529 nan 8.270 nan 0.000 0.448 163 M N -0.343 119.347 119.600 0.150 0.000 2.492 163 M HA -0.060 4.421 4.480 0.001 0.000 0.262 163 M C 1.500 177.978 176.300 0.297 0.000 1.090 163 M CA 0.730 56.165 55.300 0.224 0.000 1.110 163 M CB 0.427 33.125 32.600 0.163 0.000 1.407 163 M HN 0.040 nan 8.290 nan 0.000 0.470 164 V N -1.994 118.039 119.914 0.198 0.000 2.870 164 V HA 0.023 4.143 4.120 0.001 0.000 0.232 164 V C 2.031 178.159 176.094 0.056 0.000 1.161 164 V CA 0.891 63.300 62.300 0.180 0.000 1.204 164 V CB -0.004 31.946 31.823 0.212 0.000 1.003 164 V HN 0.219 nan 8.190 nan 0.000 0.499 165 S N 0.277 115.994 115.700 0.028 0.000 2.343 165 S HA -0.171 4.300 4.470 0.001 0.000 0.219 165 S C 1.911 176.489 174.600 -0.036 0.000 1.033 165 S CA 1.600 59.782 58.200 -0.029 0.000 1.014 165 S CB -0.284 62.873 63.200 -0.072 0.000 0.915 165 S HN 0.551 nan 8.310 nan 0.000 0.435 166 E N 1.585 121.823 120.200 0.064 0.000 2.072 166 E HA -0.018 4.333 4.350 0.001 0.000 0.191 166 E C 2.348 179.042 176.600 0.158 0.000 0.985 166 E CA 1.047 57.531 56.400 0.139 0.000 0.801 166 E CB -0.528 29.308 29.700 0.227 0.000 0.750 166 E HN 0.481 nan 8.360 nan 0.000 0.452 167 A N 1.574 124.472 122.820 0.130 0.000 1.933 167 A HA -0.052 4.268 4.320 0.001 0.000 0.218 167 A C 2.410 179.998 177.584 0.007 0.000 1.175 167 A CA 1.864 53.975 52.037 0.122 0.000 0.628 167 A CB -0.463 18.644 19.000 0.178 0.000 0.814 167 A HN 0.259 nan 8.150 nan 0.000 0.444 168 A N -0.195 122.579 122.820 -0.076 0.000 1.930 168 A HA -0.114 4.206 4.320 0.001 0.000 0.217 168 A C 2.236 179.720 177.584 -0.167 0.000 1.175 168 A CA 1.429 53.372 52.037 -0.157 0.000 0.627 168 A CB -0.371 18.519 19.000 -0.184 0.000 0.815 168 A HN 0.554 nan 8.150 nan 0.000 0.443 169 R N -2.029 118.319 120.500 -0.252 0.000 2.073 169 R HA 0.072 4.413 4.340 0.001 0.000 0.229 169 R C -0.576 175.433 176.300 -0.485 0.000 1.120 169 R CA 0.656 56.448 56.100 -0.512 0.000 0.967 169 R CB -0.084 29.548 30.300 -1.114 0.000 0.862 169 R HN 0.459 nan 8.270 nan 0.000 0.436 170 F N 0.017 119.946 119.950 -0.035 0.000 2.449 170 F HA 0.159 4.686 4.527 0.001 0.000 0.342 170 F C 1.381 177.238 175.800 0.095 0.000 1.127 170 F CA -0.843 57.204 58.000 0.078 0.000 0.975 170 F CB 1.813 40.894 39.000 0.134 0.000 1.146 170 F HN -0.047 nan 8.300 nan 0.000 0.444 171 T N -0.445 114.279 114.554 0.283 0.000 2.915 171 T HA -0.229 4.122 4.350 0.001 0.000 0.269 171 T C 1.882 176.723 174.700 0.235 0.000 1.071 171 T CA 1.035 63.252 62.100 0.195 0.000 1.132 171 T CB -0.556 68.407 68.868 0.158 0.000 0.878 171 T HN 0.501 nan 8.240 nan 0.000 0.479 172 F N 2.016 122.078 119.950 0.187 0.000 2.102 172 F HA 0.101 4.628 4.527 0.001 0.000 0.298 172 F C 1.981 177.842 175.800 0.100 0.000 1.105 172 F CA 0.933 59.006 58.000 0.122 0.000 1.239 172 F CB -0.309 38.745 39.000 0.091 0.000 0.991 172 F HN 0.095 nan 8.300 nan 0.000 0.474 173 I N 0.077 120.778 120.570 0.219 0.000 2.353 173 I HA -0.234 3.936 4.170 0.001 0.000 0.248 173 I C 2.454 178.624 176.117 0.087 0.000 1.119 173 I CA 1.507 62.870 61.300 0.106 0.000 1.417 173 I CB -0.715 37.407 38.000 0.202 0.000 1.078 173 I HN 0.271 nan 8.210 nan 0.000 0.421 174 E N 1.629 121.909 120.200 0.134 0.000 2.070 174 E HA -0.273 4.077 4.350 0.001 0.000 0.197 174 E C 1.733 178.412 176.600 0.133 0.000 1.004 174 E CA 1.642 58.132 56.400 0.149 0.000 0.805 174 E CB -0.003 29.739 29.700 0.070 0.000 0.744 174 E HN 0.463 nan 8.360 nan 0.000 0.451 175 N N 0.154 118.868 118.700 0.023 0.000 2.409 175 N HA -0.090 4.651 4.740 0.001 0.000 0.179 175 N C 1.767 177.220 175.510 -0.096 0.000 1.032 175 N CA 0.585 53.618 53.050 -0.027 0.000 0.898 175 N CB -0.049 38.404 38.487 -0.057 0.000 0.971 175 N HN 0.296 nan 8.380 nan 0.000 0.441 176 Q N 0.652 120.339 119.800 -0.189 0.000 2.119 176 Q HA 0.020 4.361 4.340 0.001 0.000 0.201 176 Q C 2.127 178.094 176.000 -0.054 0.000 0.972 176 Q CA 0.766 56.453 55.803 -0.193 0.000 0.847 176 Q CB 0.020 28.612 28.738 -0.244 0.000 0.903 176 Q HN 0.469 nan 8.270 nan 0.000 0.433 177 I N 0.061 120.645 120.570 0.022 0.000 2.333 177 I HA -0.195 3.976 4.170 0.001 0.000 0.246 177 I C 2.687 178.884 176.117 0.133 0.000 1.106 177 I CA 0.540 61.879 61.300 0.065 0.000 1.411 177 I CB -0.276 37.777 38.000 0.087 0.000 1.082 177 I HN 0.122 nan 8.210 nan 0.000 0.420 178 R N 1.477 122.083 120.500 0.176 0.000 2.096 178 R HA -0.202 4.139 4.340 0.001 0.000 0.240 178 R C 1.352 177.709 176.300 0.095 0.000 1.139 178 R CA 2.009 58.219 56.100 0.183 0.000 0.952 178 R CB -0.175 30.223 30.300 0.162 0.000 0.854 178 R HN 0.318 nan 8.270 nan 0.000 0.436 179 N N 0.433 119.145 118.700 0.019 0.000 2.370 179 N HA 0.007 4.748 4.740 0.001 0.000 0.198 179 N C -0.315 175.188 175.510 -0.012 0.000 1.156 179 N CA 0.331 53.357 53.050 -0.040 0.000 0.839 179 N CB 0.550 38.997 38.487 -0.067 0.000 0.989 179 N HN 0.310 nan 8.380 nan 0.000 0.468 180 N N -0.641 118.081 118.700 0.037 0.000 2.232 180 N HA 0.046 4.786 4.740 0.001 0.000 0.240 180 N C 0.635 176.176 175.510 0.052 0.000 1.307 180 N CA -0.243 52.819 53.050 0.020 0.000 0.859 180 N CB 0.247 38.726 38.487 -0.013 0.000 1.260 180 N HN 0.023 nan 8.380 nan 0.000 0.501 181 F N 2.495 122.413 119.950 -0.053 0.000 2.063 181 F HA -0.167 4.361 4.527 0.002 0.000 0.298 181 F C 1.944 177.723 175.800 -0.036 0.000 1.109 181 F CA 1.866 59.832 58.000 -0.056 0.000 1.212 181 F CB 0.273 39.289 39.000 0.026 0.000 0.973 181 F HN -0.007 nan 8.300 nan 0.000 0.480 182 Q N 0.707 120.517 119.800 0.018 0.000 2.322 182 Q HA 0.092 4.433 4.340 0.001 0.000 0.203 182 Q C -0.095 175.854 176.000 -0.085 0.000 0.923 182 Q CA 0.348 56.107 55.803 -0.073 0.000 0.949 182 Q CB 0.063 28.827 28.738 0.043 0.000 1.039 182 Q HN 0.590 nan 8.270 nan 0.000 0.496 183 Q N -0.448 119.300 119.800 -0.088 0.000 2.814 183 Q HA 0.557 4.898 4.340 0.001 0.000 0.283 183 Q C -0.587 175.359 176.000 -0.090 0.000 1.071 183 Q CA -0.783 54.977 55.803 -0.071 0.000 0.849 183 Q CB 1.684 30.397 28.738 -0.042 0.000 1.437 183 Q HN -0.065 nan 8.270 nan 0.000 0.492 184 R N 1.176 121.636 120.500 -0.066 0.000 2.360 184 R HA 0.541 4.881 4.340 0.001 0.000 0.318 184 R C -0.867 175.405 176.300 -0.046 0.000 0.950 184 R CA -0.231 55.831 56.100 -0.063 0.000 0.837 184 R CB 0.785 31.053 30.300 -0.053 0.000 1.165 184 R HN 0.543 nan 8.270 nan 0.000 0.458 185 I N -1.388 119.156 120.570 -0.044 0.000 2.828 185 I HA 0.621 4.792 4.170 0.001 0.000 0.302 185 I C -0.841 175.262 176.117 -0.024 0.000 1.101 185 I CA -1.293 59.988 61.300 -0.031 0.000 1.031 185 I CB 2.473 40.454 38.000 -0.031 0.000 1.231 185 I HN 0.370 nan 8.210 nan 0.000 0.427 186 R N 3.796 124.287 120.500 -0.016 0.000 2.514 186 R HA 0.551 4.891 4.340 0.001 0.000 0.301 186 R C -2.511 173.785 176.300 -0.007 0.000 0.962 186 R CA -1.670 54.425 56.100 -0.010 0.000 0.882 186 R CB 1.561 31.857 30.300 -0.007 0.000 1.143 186 R HN 0.533 nan 8.270 nan 0.000 0.452 187 P HA 0.015 nan 4.420 nan 0.000 0.267 187 P C -0.892 176.410 177.300 0.002 0.000 1.200 187 P CA 0.025 63.125 63.100 -0.001 0.000 0.772 187 P CB 0.965 32.656 31.700 -0.015 0.000 0.855 188 A N 2.896 125.728 122.820 0.021 0.000 2.378 188 A HA 0.277 4.597 4.320 0.001 0.000 0.293 188 A C 1.478 179.072 177.584 0.016 0.000 1.250 188 A CA -0.616 51.434 52.037 0.021 0.000 0.915 188 A CB -0.027 18.996 19.000 0.038 0.000 1.402 188 A HN 0.557 nan 8.150 nan 0.000 0.502 189 N N 0.782 119.490 118.700 0.013 0.000 2.289 189 N HA -0.189 4.551 4.740 0.001 0.000 0.184 189 N C 1.164 176.671 175.510 -0.006 0.000 1.016 189 N CA 1.721 54.770 53.050 -0.002 0.000 0.872 189 N CB -0.396 38.091 38.487 0.000 0.000 0.973 189 N HN 0.740 nan 8.380 nan 0.000 0.433 190 N N 0.767 119.484 118.700 0.029 0.000 2.106 190 N HA -0.087 4.654 4.740 0.001 0.000 0.188 190 N C 1.573 177.070 175.510 -0.022 0.000 1.029 190 N CA 1.487 54.542 53.050 0.009 0.000 0.848 190 N CB -1.229 37.300 38.487 0.069 0.000 1.007 190 N HN -0.016 nan 8.380 nan 0.000 0.423 191 T N 1.614 116.223 114.554 0.091 0.000 2.708 191 T HA 0.057 4.408 4.350 0.001 0.000 0.266 191 T C 1.991 176.653 174.700 -0.063 0.000 1.037 191 T CA 1.183 63.325 62.100 0.071 0.000 1.146 191 T CB -0.340 68.588 68.868 0.100 0.000 0.865 191 T HN 0.183 nan 8.240 nan 0.000 0.435 192 I N 1.815 122.347 120.570 -0.063 0.000 2.226 192 I HA -0.203 3.968 4.170 0.001 0.000 0.245 192 I C 2.835 178.895 176.117 -0.096 0.000 1.100 192 I CA 1.513 62.751 61.300 -0.104 0.000 1.374 192 I CB -0.514 37.430 38.000 -0.092 0.000 1.057 192 I HN 0.346 nan 8.210 nan 0.000 0.413 193 S N 1.050 116.692 115.700 -0.095 0.000 2.383 193 S HA -0.124 4.347 4.470 0.001 0.000 0.227 193 S C 2.047 176.573 174.600 -0.123 0.000 1.026 193 S CA 0.744 58.882 58.200 -0.104 0.000 0.981 193 S CB -0.762 62.356 63.200 -0.137 0.000 0.818 193 S HN 0.395 nan 8.310 nan 0.000 0.472 194 L N 1.314 122.410 121.223 -0.212 0.000 1.994 194 L HA -0.128 4.213 4.340 0.001 0.000 0.208 194 L C 2.962 179.681 176.870 -0.252 0.000 1.071 194 L CA 1.957 56.575 54.840 -0.370 0.000 0.745 194 L CB -0.571 41.049 42.059 -0.732 0.000 0.892 194 L HN 0.444 nan 8.230 nan 0.000 0.431 195 E N -0.192 119.908 120.200 -0.168 0.000 2.058 195 E HA -0.239 4.112 4.350 0.001 0.000 0.194 195 E C 1.839 178.597 176.600 0.264 0.000 0.997 195 E CA 1.380 57.857 56.400 0.129 0.000 0.801 195 E CB -0.164 29.597 29.700 0.102 0.000 0.746 195 E HN 0.480 nan 8.360 nan 0.000 0.450 196 N N 0.571 119.356 118.700 0.142 0.000 2.223 196 N HA -0.101 4.640 4.740 0.001 0.000 0.185 196 N C 1.140 176.755 175.510 0.175 0.000 1.016 196 N CA 0.913 54.058 53.050 0.159 0.000 0.863 196 N CB 0.087 38.617 38.487 0.071 0.000 0.983 196 N HN 0.010 nan 8.380 nan 0.000 0.429 197 K N -0.768 119.736 120.400 0.174 0.000 2.410 197 K HA 0.038 4.359 4.320 0.001 0.000 0.200 197 K C 1.149 177.940 176.600 0.319 0.000 1.023 197 K CA -0.397 55.998 56.287 0.180 0.000 1.149 197 K CB -0.248 32.303 32.500 0.086 0.000 0.859 197 K HN 0.250 nan 8.250 nan 0.000 0.514 198 W N 1.985 123.453 121.300 0.280 0.000 2.321 198 W HA -0.175 4.486 4.660 0.001 0.000 0.306 198 W C 1.760 178.362 176.519 0.139 0.000 1.217 198 W CA 2.317 59.856 57.345 0.323 0.000 1.257 198 W CB -0.560 29.105 29.460 0.342 0.000 1.145 198 W HN 0.169 nan 8.180 nan 0.000 0.509 199 G N 0.077 108.907 108.800 0.050 0.000 2.404 199 G HA2 -0.256 3.705 3.960 0.001 0.000 0.215 199 G HA3 -0.256 3.705 3.960 0.001 0.000 0.215 199 G C 1.562 176.395 174.900 -0.111 0.000 1.174 199 G CA 1.126 46.124 45.100 -0.170 0.000 0.780 199 G HN 0.287 nan 8.290 nan 0.000 0.537 200 K N -0.103 120.287 120.400 -0.017 0.000 2.026 200 K HA 0.069 4.390 4.320 0.001 0.000 0.208 200 K C 2.525 179.104 176.600 -0.035 0.000 1.048 200 K CA 0.791 57.078 56.287 0.000 0.000 0.929 200 K CB -0.312 32.203 32.500 0.025 0.000 0.713 200 K HN 0.242 nan 8.250 nan 0.000 0.439 201 L N 0.635 121.852 121.223 -0.011 0.000 2.046 201 L HA -0.209 4.131 4.340 0.001 0.000 0.208 201 L C 2.442 179.206 176.870 -0.176 0.000 1.077 201 L CA 1.109 55.932 54.840 -0.029 0.000 0.747 201 L CB -0.421 41.736 42.059 0.164 0.000 0.896 201 L HN 0.123 nan 8.230 nan 0.000 0.432 202 S N -0.388 115.173 115.700 -0.231 0.000 2.370 202 S HA -0.214 4.257 4.470 0.001 0.000 0.226 202 S C 1.778 176.209 174.600 -0.281 0.000 1.033 202 S CA 1.531 59.535 58.200 -0.327 0.000 1.011 202 S CB -0.394 62.463 63.200 -0.573 0.000 0.852 202 S HN 0.378 nan 8.310 nan 0.000 0.457 203 F N 2.329 122.073 119.950 -0.343 0.000 2.113 203 F HA -0.123 4.405 4.527 0.002 0.000 0.297 203 F C 2.551 178.139 175.800 -0.353 0.000 1.103 203 F CA 1.260 59.074 58.000 -0.309 0.000 1.248 203 F CB -0.219 38.639 39.000 -0.236 0.000 0.999 203 F HN 0.065 nan 8.300 nan 0.000 0.475 204 Q N 0.642 120.120 119.800 -0.536 0.000 2.124 204 Q HA -0.159 4.182 4.340 0.001 0.000 0.202 204 Q C 2.429 177.885 176.000 -0.907 0.000 0.977 204 Q CA 1.828 57.093 55.803 -0.897 0.000 0.850 204 Q CB -0.470 27.418 28.738 -1.417 0.000 0.901 204 Q HN 0.555 nan 8.270 nan 0.000 0.429 205 I N 0.076 120.232 120.570 -0.690 0.000 2.163 205 I HA -0.244 3.926 4.170 0.001 0.000 0.240 205 I C 2.695 178.704 176.117 -0.179 0.000 1.081 205 I CA 0.945 62.070 61.300 -0.291 0.000 1.353 205 I CB -0.300 37.632 38.000 -0.113 0.000 1.054 205 I HN 0.132 nan 8.210 nan 0.000 0.407 206 R N 0.737 121.061 120.500 -0.294 0.000 2.105 206 R HA -0.178 4.163 4.340 0.001 0.000 0.239 206 R C 2.065 178.170 176.300 -0.325 0.000 1.135 206 R CA 2.053 57.970 56.100 -0.305 0.000 0.967 206 R CB -0.224 29.801 30.300 -0.458 0.000 0.861 206 R HN 0.494 nan 8.270 nan 0.000 0.442 207 T N -1.724 112.544 114.554 -0.476 0.000 3.107 207 T HA 0.071 4.422 4.350 0.001 0.000 0.249 207 T C 0.776 175.335 174.700 -0.235 0.000 1.096 207 T CA 0.097 61.940 62.100 -0.428 0.000 1.012 207 T CB 0.015 68.447 68.868 -0.727 0.000 0.977 207 T HN 0.211 nan 8.240 nan 0.000 0.527 208 S N 0.468 116.091 115.700 -0.128 0.000 2.603 208 S HA 0.642 5.112 4.470 0.001 0.000 0.268 208 S C 0.858 175.521 174.600 0.105 0.000 1.317 208 S CA -0.492 57.724 58.200 0.027 0.000 1.012 208 S CB 0.906 64.173 63.200 0.112 0.000 0.926 208 S HN 0.504 nan 8.310 nan 0.000 0.539 209 G N -0.127 108.729 108.800 0.094 0.000 2.510 209 G HA2 0.520 4.480 3.960 0.001 0.000 0.280 209 G HA3 0.520 4.480 3.960 0.001 0.000 0.280 209 G C 1.088 176.076 174.900 0.147 0.000 1.386 209 G CA -0.502 44.642 45.100 0.072 0.000 1.047 209 G HN 1.157 nan 8.290 nan 0.000 0.527 210 A N 0.003 122.870 122.820 0.079 0.000 2.024 210 A HA -0.130 4.191 4.320 0.001 0.000 0.220 210 A C 2.021 179.700 177.584 0.157 0.000 1.164 210 A CA 2.132 54.229 52.037 0.100 0.000 0.643 210 A CB -0.629 18.390 19.000 0.032 0.000 0.806 210 A HN 0.704 nan 8.150 nan 0.000 0.451 211 N N -0.902 117.861 118.700 0.105 0.000 2.521 211 N HA 0.188 4.929 4.740 0.001 0.000 0.188 211 N C 1.105 176.644 175.510 0.047 0.000 1.146 211 N CA 1.204 54.294 53.050 0.067 0.000 0.893 211 N CB -0.733 37.776 38.487 0.036 0.000 0.975 211 N HN 0.758 nan 8.380 nan 0.000 0.451 212 G N -0.513 108.336 108.800 0.081 0.000 2.175 212 G HA2 -0.306 3.655 3.960 0.001 0.000 0.265 212 G HA3 -0.306 3.655 3.960 0.001 0.000 0.265 212 G C -0.062 174.837 174.900 -0.002 0.000 0.979 212 G CA 0.538 45.581 45.100 -0.095 0.000 0.663 212 G HN 0.274 nan 8.290 nan 0.000 0.533 213 M N 0.455 120.081 119.600 0.043 0.000 2.217 213 M HA 0.384 4.865 4.480 0.001 0.000 0.352 213 M C 0.490 176.924 176.300 0.223 0.000 1.376 213 M CA -0.545 54.792 55.300 0.061 0.000 1.107 213 M CB -0.366 32.256 32.600 0.036 0.000 1.723 213 M HN 0.006 nan 8.290 nan 0.000 0.461 214 F N 1.449 121.374 119.950 -0.041 0.000 2.471 214 F HA 0.089 4.616 4.527 0.001 0.000 0.353 214 F C 1.842 177.632 175.800 -0.016 0.000 1.113 214 F CA -0.594 57.384 58.000 -0.036 0.000 1.262 214 F CB 0.255 39.248 39.000 -0.012 0.000 1.146 214 F HN 0.687 nan 8.300 nan 0.000 0.578 215 S N 0.370 116.151 115.700 0.135 0.000 2.453 215 S HA 0.017 4.488 4.470 0.001 0.000 0.231 215 S C 0.138 174.804 174.600 0.110 0.000 1.005 215 S CA 0.454 58.706 58.200 0.086 0.000 0.949 215 S CB -0.233 62.992 63.200 0.042 0.000 0.774 215 S HN 0.684 nan 8.310 nan 0.000 0.510 216 E N 0.398 120.689 120.200 0.151 0.000 2.278 216 E HA 0.622 4.973 4.350 0.001 0.000 0.272 216 E C -1.110 175.636 176.600 0.245 0.000 0.890 216 E CA -0.665 55.827 56.400 0.152 0.000 0.770 216 E CB 2.129 31.900 29.700 0.119 0.000 1.212 216 E HN 0.340 nan 8.360 nan 0.000 0.415 217 A N 2.148 125.106 122.820 0.229 0.000 2.425 217 A HA 0.364 4.685 4.320 0.001 0.000 0.242 217 A C -0.040 177.732 177.584 0.313 0.000 1.077 217 A CA -0.208 52.008 52.037 0.298 0.000 0.781 217 A CB 0.465 19.605 19.000 0.233 0.000 1.020 217 A HN 0.340 nan 8.150 nan 0.000 0.494 218 V N 2.129 122.232 119.914 0.314 0.000 2.417 218 V HA 0.295 4.416 4.120 0.001 0.000 0.291 218 V C 0.276 176.354 176.094 -0.026 0.000 1.024 218 V CA -0.578 61.825 62.300 0.172 0.000 0.861 218 V CB 1.396 33.338 31.823 0.199 0.000 0.985 218 V HN 1.001 nan 8.190 nan 0.000 0.436 219 E N 4.720 124.830 120.200 -0.150 0.000 2.229 219 E HA 0.548 4.899 4.350 0.001 0.000 0.283 219 E C -1.222 175.089 176.600 -0.483 0.000 1.030 219 E CA -0.261 55.820 56.400 -0.531 0.000 0.836 219 E CB 0.879 30.294 29.700 -0.476 0.000 1.068 219 E HN 0.569 nan 8.360 nan 0.000 0.401 220 L N 3.007 123.771 121.223 -0.765 0.000 2.235 220 L HA 0.562 4.902 4.340 0.001 0.000 0.260 220 L C -0.294 176.194 176.870 -0.638 0.000 1.025 220 L CA -0.968 53.437 54.840 -0.725 0.000 0.836 220 L CB 2.038 43.509 42.059 -0.981 0.000 1.395 220 L HN 0.589 nan 8.230 nan 0.000 0.443 221 E N 0.304 120.322 120.200 -0.304 0.000 2.317 221 E HA 0.448 4.799 4.350 0.001 0.000 0.270 221 E C -1.182 175.509 176.600 0.153 0.000 0.885 221 E CA -1.018 55.360 56.400 -0.038 0.000 0.760 221 E CB 2.524 32.191 29.700 -0.057 0.000 1.227 221 E HN 0.284 nan 8.360 nan 0.000 0.434 222 R N 0.420 121.030 120.500 0.183 0.000 2.580 222 R HA 0.318 4.658 4.340 0.001 0.000 0.267 222 R C 1.016 177.354 176.300 0.064 0.000 1.125 222 R CA 0.161 56.327 56.100 0.110 0.000 1.188 222 R CB 0.137 30.464 30.300 0.044 0.000 1.155 222 R HN 0.739 nan 8.270 nan 0.000 0.586 223 A N 1.309 124.163 122.820 0.057 0.000 1.908 223 A HA -0.269 4.052 4.320 0.001 0.000 0.218 223 A C 1.444 179.046 177.584 0.030 0.000 1.181 223 A CA 2.238 54.306 52.037 0.051 0.000 0.627 223 A CB -0.787 18.247 19.000 0.056 0.000 0.818 223 A HN 0.835 nan 8.150 nan 0.000 0.445 224 N N -1.651 117.064 118.700 0.025 0.000 2.550 224 N HA 0.272 5.013 4.740 0.001 0.000 0.186 224 N C 1.045 176.564 175.510 0.016 0.000 1.110 224 N CA 1.504 54.564 53.050 0.017 0.000 0.912 224 N CB -0.137 38.358 38.487 0.014 0.000 0.968 224 N HN 0.815 nan 8.380 nan 0.000 0.448 225 G N -0.459 108.353 108.800 0.020 0.000 2.213 225 G HA2 -0.333 3.627 3.960 0.001 0.000 0.226 225 G HA3 -0.333 3.627 3.960 0.001 0.000 0.226 225 G C -0.059 174.853 174.900 0.020 0.000 0.992 225 G CA 0.048 45.156 45.100 0.013 0.000 0.632 225 G HN 0.614 nan 8.290 nan 0.000 0.511 226 K N 1.712 122.133 120.400 0.035 0.000 2.484 226 K HA 0.248 4.569 4.320 0.001 0.000 0.280 226 K C 0.434 177.078 176.600 0.074 0.000 1.013 226 K CA 0.161 56.477 56.287 0.049 0.000 1.029 226 K CB 0.173 32.702 32.500 0.048 0.000 0.902 226 K HN 0.339 nan 8.250 nan 0.000 0.481 227 K N 3.598 124.026 120.400 0.046 0.000 2.185 227 K HA 0.173 4.493 4.320 0.001 0.000 0.271 227 K C -0.670 175.968 176.600 0.063 0.000 1.013 227 K CA -0.462 55.807 56.287 -0.030 0.000 0.943 227 K CB 0.615 33.059 32.500 -0.094 0.000 0.998 227 K HN 0.514 nan 8.250 nan 0.000 0.468 228 Y N -1.345 118.793 120.300 -0.270 0.000 2.625 228 Y HA 0.502 5.052 4.550 0.001 0.000 0.338 228 Y C -1.710 173.938 175.900 -0.420 0.000 1.123 228 Y CA -1.541 56.461 58.100 -0.164 0.000 1.046 228 Y CB 0.811 39.230 38.460 -0.068 0.000 1.299 228 Y HN 0.381 nan 8.280 nan 0.000 0.464 229 Y N 0.781 121.138 120.300 0.095 0.000 2.376 229 Y HA 0.618 5.168 4.550 0.001 0.000 0.340 229 Y C -0.653 175.260 175.900 0.022 0.000 0.965 229 Y CA -1.513 56.578 58.100 -0.015 0.000 1.078 229 Y CB 2.209 40.674 38.460 0.008 0.000 1.193 229 Y HN 0.563 nan 8.280 nan 0.000 0.452 230 V N 2.763 122.710 119.914 0.054 0.000 2.406 230 V HA 0.207 4.327 4.120 0.001 0.000 0.272 230 V C 0.571 176.556 176.094 -0.181 0.000 1.043 230 V CA 0.033 62.309 62.300 -0.041 0.000 0.915 230 V CB 0.935 32.750 31.823 -0.014 0.000 0.988 230 V HN 1.034 nan 8.190 nan 0.000 0.466 231 T N 0.749 115.098 114.554 -0.341 0.000 3.003 231 T HA 0.617 4.967 4.350 0.001 0.000 0.261 231 T C 0.295 174.553 174.700 -0.735 0.000 1.003 231 T CA 0.452 62.324 62.100 -0.380 0.000 0.917 231 T CB 0.598 69.391 68.868 -0.125 0.000 1.084 231 T HN 0.878 nan 8.240 nan 0.000 0.522 232 A N 0.369 122.615 122.820 -0.957 0.000 2.572 232 A HA 0.734 5.055 4.320 0.001 0.000 0.295 232 A C 0.893 178.077 177.584 -0.667 0.000 1.072 232 A CA -0.534 51.059 52.037 -0.739 0.000 0.691 232 A CB 1.155 19.968 19.000 -0.311 0.000 1.291 232 A HN -0.009 nan 8.150 nan 0.000 0.404 233 V N 0.985 120.725 119.914 -0.290 0.000 2.252 233 V HA -0.246 3.875 4.120 0.001 0.000 0.249 233 V C 2.064 178.109 176.094 -0.083 0.000 1.056 233 V CA 2.748 65.005 62.300 -0.073 0.000 1.022 233 V CB -0.785 30.891 31.823 -0.244 0.000 0.641 233 V HN 0.971 nan 8.190 nan 0.000 0.445 234 D N -0.466 119.870 120.400 -0.107 0.000 2.203 234 D HA -0.217 4.423 4.640 0.001 0.000 0.199 234 D C 2.351 178.627 176.300 -0.041 0.000 0.997 234 D CA 1.273 55.240 54.000 -0.055 0.000 0.863 234 D CB -0.228 40.540 40.800 -0.053 0.000 0.928 234 D HN 0.574 nan 8.370 nan 0.000 0.458 235 Q N -0.742 119.010 119.800 -0.079 0.000 2.224 235 Q HA -0.033 4.308 4.340 0.001 0.000 0.203 235 Q C 1.784 177.790 176.000 0.010 0.000 0.970 235 Q CA 0.656 56.431 55.803 -0.047 0.000 0.865 235 Q CB 0.377 29.065 28.738 -0.082 0.000 0.922 235 Q HN 0.178 nan 8.270 nan 0.000 0.445 236 V N -0.452 119.481 119.914 0.032 0.000 3.502 236 V HA 0.016 4.136 4.120 0.001 0.000 0.288 236 V C 1.726 177.896 176.094 0.127 0.000 1.461 236 V CA 0.155 62.514 62.300 0.099 0.000 1.029 236 V CB 0.261 32.176 31.823 0.153 0.000 0.843 236 V HN 0.156 nan 8.190 nan 0.000 0.438 237 K N 1.943 122.399 120.400 0.093 0.000 2.059 237 K HA -0.126 4.195 4.320 0.001 0.000 0.212 237 K C -0.437 176.229 176.600 0.111 0.000 1.050 237 K CA 2.256 58.601 56.287 0.097 0.000 0.927 237 K CB -0.923 31.615 32.500 0.063 0.000 0.714 237 K HN 0.493 nan 8.250 nan 0.000 0.447 238 P HA -0.115 nan 4.420 nan 0.000 0.234 238 P C 0.032 177.433 177.300 0.168 0.000 1.167 238 P CA 1.231 64.400 63.100 0.115 0.000 0.763 238 P CB 0.081 31.838 31.700 0.095 0.000 0.835 239 K N -0.733 119.791 120.400 0.206 0.000 2.361 239 K HA 0.209 4.530 4.320 0.001 0.000 0.194 239 K C 0.915 177.754 176.600 0.399 0.000 1.032 239 K CA 0.178 56.652 56.287 0.311 0.000 1.048 239 K CB 0.324 32.975 32.500 0.252 0.000 0.842 239 K HN 0.226 nan 8.250 nan 0.000 0.526 240 I N 0.200 120.938 120.570 0.279 0.000 2.377 240 I HA 0.174 4.344 4.170 0.001 0.000 0.293 240 I C 0.644 176.817 176.117 0.093 0.000 0.987 240 I CA -0.409 61.002 61.300 0.184 0.000 1.185 240 I CB 1.936 40.032 38.000 0.160 0.000 1.341 240 I HN -0.069 nan 8.210 nan 0.000 0.455 241 A N 6.752 129.584 122.820 0.020 0.000 2.035 241 A HA 0.506 4.826 4.320 0.001 0.000 0.208 241 A C 0.481 178.073 177.584 0.014 0.000 1.206 241 A CA 0.596 52.640 52.037 0.012 0.000 0.773 241 A CB 0.384 19.374 19.000 -0.016 0.000 0.878 241 A HN 0.577 nan 8.150 nan 0.000 0.469 242 L N 0.042 121.279 121.223 0.023 0.000 2.445 242 L HA 0.516 4.857 4.340 0.001 0.000 0.262 242 L C -1.273 175.751 176.870 0.256 0.000 0.974 242 L CA -0.499 54.409 54.840 0.112 0.000 0.822 242 L CB 2.263 44.388 42.059 0.111 0.000 1.339 242 L HN 0.092 nan 8.230 nan 0.000 0.409 243 L N 2.162 123.482 121.223 0.162 0.000 2.325 243 L HA 0.520 4.861 4.340 0.001 0.000 0.278 243 L C -0.123 176.694 176.870 -0.088 0.000 1.023 243 L CA -0.625 54.215 54.840 -0.000 0.000 0.811 243 L CB 2.075 44.083 42.059 -0.086 0.000 1.249 243 L HN 0.539 nan 8.230 nan 0.000 0.431 244 K N 1.710 121.755 120.400 -0.591 0.000 2.185 244 K HA 0.246 4.567 4.320 0.001 0.000 0.271 244 K C -0.957 175.491 176.600 -0.254 0.000 1.013 244 K CA -0.506 55.444 56.287 -0.561 0.000 0.943 244 K CB 0.873 32.624 32.500 -1.249 0.000 0.998 244 K HN 0.322 nan 8.250 nan 0.000 0.468 245 F N 5.121 124.964 119.950 -0.177 0.000 2.368 245 F HA 0.236 4.763 4.527 0.001 0.000 0.362 245 F C -0.948 174.795 175.800 -0.094 0.000 1.137 245 F CA -0.507 57.428 58.000 -0.109 0.000 1.161 245 F CB 0.534 39.497 39.000 -0.061 0.000 1.265 245 F HN 0.079 nan 8.300 nan 0.000 0.530 246 V N 7.253 127.185 119.914 0.029 0.000 2.370 246 V HA 0.153 4.274 4.120 0.001 0.000 0.283 246 V C 0.684 176.926 176.094 0.247 0.000 1.023 246 V CA -0.586 61.782 62.300 0.114 0.000 0.857 246 V CB 1.345 33.195 31.823 0.046 0.000 0.985 246 V HN 0.648 nan 8.190 nan 0.000 0.443 247 D N 3.082 123.621 120.400 0.231 0.000 2.084 247 D HA 0.004 4.644 4.640 0.001 0.000 0.199 247 D C 0.735 177.153 176.300 0.195 0.000 0.981 247 D CA 1.379 55.520 54.000 0.235 0.000 0.841 247 D CB 0.419 41.305 40.800 0.143 0.000 0.997 247 D HN 0.504 nan 8.370 nan 0.000 0.454 248 K N 1.506 121.873 120.400 -0.055 0.000 2.156 248 K HA 0.144 4.464 4.320 0.001 0.000 0.250 248 K C -0.631 175.410 176.600 -0.932 0.000 0.955 248 K CA -0.798 55.312 56.287 -0.295 0.000 0.855 248 K CB 1.461 33.858 32.500 -0.172 0.000 1.101 248 K HN 0.034 nan 8.250 nan 0.000 0.434 249 D N 3.087 122.631 120.400 -1.426 0.000 2.502 249 D HA -0.006 4.635 4.640 0.001 0.000 0.249 249 D C -1.973 173.931 176.300 -0.661 0.000 1.188 249 D CA -0.750 52.331 54.000 -1.532 0.000 0.890 249 D CB -0.053 40.303 40.800 -0.740 0.000 1.140 249 D HN 0.210 nan 8.370 nan 0.000 0.505 250 P HA 0.257 nan 4.420 nan 0.000 0.275 250 P C -0.160 177.047 177.300 -0.155 0.000 1.228 250 P CA -0.332 62.619 63.100 -0.248 0.000 0.786 250 P CB 1.482 33.075 31.700 -0.179 0.000 0.927 251 K N 0.000 120.338 120.400 -0.104 0.000 2.780 251 K HA 0.000 4.321 4.320 0.001 0.000 0.191 251 K CA 0.000 56.250 56.287 -0.061 0.000 0.838 251 K CB 0.000 32.465 32.500 -0.059 0.000 1.064 251 K HN 0.000 nan 8.250 nan 0.000 0.543