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 2bgu_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKIAIINMGN NVINFKTVPS SETIYLFKVI SEMGLNVDII SLKNGVYTKS DATA SEQUENCE FDEVDVNDYD RLIVVNSXXX XXXXXXNLAI LSAQKFMAKY KSKIYYLFTD DATA SEQUENCE IRLPFSQSXX XXXXXXXXXX XXEEELLIKS PIKVISQGIN LDIAKAAHKK DATA SEQUENCE VDNVIEFEYF PIEQYKIHMN DFQLSKPTKK TLDVIYGGSF RSGQRESKMV DATA SEQUENCE EFLFDTGLNI EFFGNAREKQ FKNPKYPWTK APVFTGKIPM NMVSEKNSQA DATA SEQUENCE IAALIIGDKN YNDNFITLRV WETMASDAVM LIDEEFDTKH RIINDARFYV DATA SEQUENCE NNRAELIDRV NELKHSDVLR KEMLSIQHDI LNKTRAKKAE WQDAFKKAID DATA SEQUENCE L 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 0.000 176.330 176.300 0.050 0.000 1.140 1 M CA 0.000 55.314 55.300 0.024 0.000 0.988 1 M CB 0.000 32.604 32.600 0.007 0.000 1.302 2 K N 5.111 125.562 120.400 0.085 0.000 2.345 2 K HA 0.841 5.161 4.320 0.001 0.000 0.255 2 K C -1.253 175.505 176.600 0.262 0.000 0.934 2 K CA -0.655 55.727 56.287 0.158 0.000 0.801 2 K CB 2.282 34.836 32.500 0.090 0.000 1.137 2 K HN 0.686 nan 8.250 nan 0.000 0.424 3 I N 1.616 122.343 120.570 0.262 0.000 2.646 3 I HA 0.543 4.714 4.170 0.001 0.000 0.299 3 I C -0.653 175.508 176.117 0.073 0.000 1.036 3 I CA -0.770 60.630 61.300 0.166 0.000 1.074 3 I CB 2.144 40.187 38.000 0.072 0.000 1.258 3 I HN 0.635 nan 8.210 nan 0.000 0.430 4 A N 6.304 129.030 122.820 -0.156 0.000 2.435 4 A HA 0.898 5.219 4.320 0.001 0.000 0.304 4 A C -1.024 176.449 177.584 -0.186 0.000 1.064 4 A CA -0.472 51.320 52.037 -0.409 0.000 0.727 4 A CB 1.181 19.601 19.000 -0.967 0.000 1.284 4 A HN 0.614 nan 8.150 nan 0.000 0.415 5 I N 2.732 123.209 120.570 -0.154 0.000 2.465 5 I HA 0.457 4.628 4.170 0.001 0.000 0.291 5 I C -0.991 175.063 176.117 -0.106 0.000 1.014 5 I CA -0.594 60.659 61.300 -0.078 0.000 1.093 5 I CB 1.780 39.758 38.000 -0.038 0.000 1.267 5 I HN 0.400 nan 8.210 nan 0.000 0.431 6 I N 4.768 125.324 120.570 -0.023 0.000 2.689 6 I HA 0.358 4.529 4.170 0.001 0.000 0.299 6 I C -0.501 175.648 176.117 0.052 0.000 1.059 6 I CA -0.708 60.604 61.300 0.020 0.000 1.055 6 I CB 1.843 39.935 38.000 0.154 0.000 1.243 6 I HN 0.536 nan 8.210 nan 0.000 0.425 7 N N 5.056 123.786 118.700 0.050 0.000 2.469 7 N HA 0.277 5.017 4.740 0.001 0.000 0.253 7 N C 0.530 176.114 175.510 0.124 0.000 0.970 7 N CA -0.293 52.796 53.050 0.066 0.000 0.940 7 N CB 1.588 40.084 38.487 0.015 0.000 1.128 7 N HN 0.681 nan 8.380 nan 0.000 0.503 8 M N 2.383 122.081 119.600 0.163 0.000 2.213 8 M HA -0.018 4.462 4.480 0.001 0.000 0.263 8 M C 1.247 177.619 176.300 0.119 0.000 1.062 8 M CA 1.729 57.130 55.300 0.170 0.000 1.105 8 M CB 0.149 32.893 32.600 0.240 0.000 1.385 8 M HN 0.638 nan 8.290 nan 0.000 0.417 9 G N -0.926 107.940 108.800 0.110 0.000 3.062 9 G HA2 0.156 4.117 3.960 0.001 0.000 0.228 9 G HA3 0.156 4.117 3.960 0.001 0.000 0.228 9 G C -0.488 174.451 174.900 0.066 0.000 1.094 9 G CA -0.337 44.812 45.100 0.082 0.000 0.782 9 G HN 0.407 nan 8.290 nan 0.000 0.541 10 N N -0.352 118.384 118.700 0.061 0.000 2.284 10 N HA 0.335 5.076 4.740 0.001 0.000 0.289 10 N C -1.336 174.189 175.510 0.024 0.000 1.179 10 N CA -0.819 52.255 53.050 0.039 0.000 0.774 10 N CB 1.313 39.818 38.487 0.030 0.000 1.548 10 N HN 0.045 nan 8.380 nan 0.000 0.473 11 N N 0.159 118.865 118.700 0.010 0.000 2.520 11 N HA 0.261 5.002 4.740 0.001 0.000 0.273 11 N C -1.403 174.071 175.510 -0.060 0.000 1.155 11 N CA -0.228 52.812 53.050 -0.016 0.000 0.967 11 N CB 0.656 39.137 38.487 -0.010 0.000 1.092 11 N HN 0.222 nan 8.380 nan 0.000 0.457 12 V N 4.955 124.805 119.914 -0.107 0.000 2.435 12 V HA 0.446 4.567 4.120 0.001 0.000 0.290 12 V C 0.455 176.454 176.094 -0.158 0.000 1.030 12 V CA -0.348 61.857 62.300 -0.159 0.000 0.881 12 V CB 1.013 32.711 31.823 -0.210 0.000 0.983 12 V HN 0.815 nan 8.190 nan 0.000 0.445 13 I N 3.073 123.550 120.570 -0.155 0.000 4.977 13 I HA 0.221 4.392 4.170 0.001 0.000 0.316 13 I C 0.060 176.147 176.117 -0.050 0.000 1.152 13 I CA 0.602 61.851 61.300 -0.085 0.000 1.432 13 I CB 0.607 38.572 38.000 -0.058 0.000 1.711 13 I HN 0.812 nan 8.210 nan 0.000 0.519 14 N N -1.065 117.547 118.700 -0.147 0.000 3.387 14 N HA 0.307 5.048 4.740 0.001 0.000 0.322 14 N C -0.555 174.744 175.510 -0.352 0.000 1.588 14 N CA -0.528 52.429 53.050 -0.155 0.000 0.778 14 N CB -0.213 38.289 38.487 0.025 0.000 1.883 14 N HN -0.139 nan 8.380 nan 0.000 0.628 15 F N -0.337 119.582 119.950 -0.052 0.000 2.645 15 F HA 0.429 4.956 4.527 0.001 0.000 0.300 15 F C 2.003 177.792 175.800 -0.018 0.000 1.115 15 F CA -0.384 57.566 58.000 -0.082 0.000 1.355 15 F CB 0.109 39.066 39.000 -0.073 0.000 1.026 15 F HN 0.540 nan 8.300 nan 0.000 0.536 16 K N 0.485 120.949 120.400 0.108 0.000 2.025 16 K HA -0.085 4.236 4.320 0.001 0.000 0.207 16 K C 0.966 177.612 176.600 0.078 0.000 1.049 16 K CA 1.432 57.772 56.287 0.089 0.000 0.933 16 K CB -0.069 32.466 32.500 0.057 0.000 0.714 16 K HN 0.305 nan 8.250 nan 0.000 0.438 17 T N -2.616 111.967 114.554 0.049 0.000 2.929 17 T HA 0.221 4.572 4.350 0.001 0.000 0.284 17 T C 1.193 175.933 174.700 0.066 0.000 1.014 17 T CA -0.965 61.167 62.100 0.053 0.000 1.051 17 T CB 1.916 70.801 68.868 0.029 0.000 1.028 17 T HN -0.133 nan 8.240 nan 0.000 0.485 18 V N 2.518 122.485 119.914 0.089 0.000 2.427 18 V HA -0.013 4.108 4.120 0.001 0.000 0.248 18 V C -0.682 175.466 176.094 0.090 0.000 1.051 18 V CA 1.355 63.724 62.300 0.116 0.000 1.048 18 V CB -1.394 30.508 31.823 0.131 0.000 0.666 18 V HN 0.748 nan 8.190 nan 0.000 0.456 19 P HA -0.121 nan 4.420 nan 0.000 0.216 19 P C 2.111 179.400 177.300 -0.018 0.000 1.153 19 P CA 1.789 64.914 63.100 0.042 0.000 0.848 19 P CB -0.048 31.677 31.700 0.042 0.000 0.787 20 S N -1.244 114.422 115.700 -0.057 0.000 2.383 20 S HA -0.107 4.364 4.470 0.001 0.000 0.227 20 S C 2.030 176.469 174.600 -0.268 0.000 1.026 20 S CA 1.695 59.800 58.200 -0.159 0.000 0.981 20 S CB -0.944 62.159 63.200 -0.161 0.000 0.818 20 S HN 0.023 nan 8.310 nan 0.000 0.472 21 S N 1.750 117.344 115.700 -0.177 0.000 2.348 21 S HA -0.149 4.321 4.470 0.001 0.000 0.221 21 S C 1.846 176.330 174.600 -0.193 0.000 1.033 21 S CA 1.517 59.594 58.200 -0.206 0.000 1.010 21 S CB -0.545 62.719 63.200 0.108 0.000 0.891 21 S HN 0.875 nan 8.310 nan 0.000 0.442 22 E N 0.984 121.220 120.200 0.060 0.000 2.204 22 E HA -0.118 4.232 4.350 0.001 0.000 0.195 22 E C 1.585 178.183 176.600 -0.003 0.000 0.990 22 E CA 1.502 58.017 56.400 0.191 0.000 0.821 22 E CB -0.700 29.150 29.700 0.251 0.000 0.750 22 E HN 0.343 nan 8.360 nan 0.000 0.477 23 T N 1.635 116.134 114.554 -0.092 0.000 2.812 23 T HA -0.010 4.341 4.350 0.001 0.000 0.264 23 T C 1.924 176.531 174.700 -0.156 0.000 1.042 23 T CA 1.088 63.111 62.100 -0.127 0.000 1.140 23 T CB -0.147 68.635 68.868 -0.143 0.000 0.870 23 T HN 0.180 nan 8.240 nan 0.000 0.445 24 I N -0.133 120.257 120.570 -0.300 0.000 2.394 24 I HA -0.119 4.051 4.170 0.001 0.000 0.251 24 I C 2.050 178.146 176.117 -0.035 0.000 1.136 24 I CA 1.185 62.293 61.300 -0.319 0.000 1.425 24 I CB -0.355 37.114 38.000 -0.885 0.000 1.079 24 I HN 0.202 nan 8.210 nan 0.000 0.425 25 Y N 0.751 121.093 120.300 0.070 0.000 2.263 25 Y HA -0.113 4.438 4.550 0.002 0.000 0.292 25 Y C 2.388 178.251 175.900 -0.062 0.000 1.130 25 Y CA 0.808 58.971 58.100 0.107 0.000 1.179 25 Y CB -0.727 37.883 38.460 0.250 0.000 0.998 25 Y HN 0.061 nan 8.280 nan 0.000 0.532 26 L N -1.568 119.601 121.223 -0.091 0.000 1.994 26 L HA -0.256 4.085 4.340 0.001 0.000 0.208 26 L C 2.385 179.242 176.870 -0.022 0.000 1.071 26 L CA 1.538 56.246 54.840 -0.220 0.000 0.745 26 L CB -0.716 41.202 42.059 -0.236 0.000 0.892 26 L HN 0.186 nan 8.230 nan 0.000 0.431 27 F N 1.104 120.990 119.950 -0.107 0.000 2.120 27 F HA -0.320 4.208 4.527 0.001 0.000 0.300 27 F C 2.578 178.370 175.800 -0.012 0.000 1.095 27 F CA 2.112 60.072 58.000 -0.066 0.000 1.249 27 F CB -0.298 38.652 39.000 -0.084 0.000 0.995 27 F HN -0.076 nan 8.300 nan 0.000 0.480 28 K N 0.066 120.444 120.400 -0.038 0.000 2.026 28 K HA -0.129 4.192 4.320 0.001 0.000 0.208 28 K C 1.925 178.479 176.600 -0.078 0.000 1.048 28 K CA 1.932 58.157 56.287 -0.104 0.000 0.929 28 K CB -0.361 32.225 32.500 0.144 0.000 0.713 28 K HN 0.255 nan 8.250 nan 0.000 0.439 29 V N 1.581 121.500 119.914 0.009 0.000 2.427 29 V HA -0.228 3.893 4.120 0.001 0.000 0.248 29 V C 2.260 178.328 176.094 -0.043 0.000 1.051 29 V CA 1.582 63.903 62.300 0.034 0.000 1.048 29 V CB -0.374 31.533 31.823 0.140 0.000 0.666 29 V HN 0.321 nan 8.190 nan 0.000 0.456 30 I N 0.005 120.501 120.570 -0.122 0.000 2.252 30 I HA -0.186 3.985 4.170 0.001 0.000 0.245 30 I C 2.592 178.639 176.117 -0.116 0.000 1.102 30 I CA 1.403 62.617 61.300 -0.145 0.000 1.385 30 I CB -0.420 37.514 38.000 -0.109 0.000 1.064 30 I HN 0.242 nan 8.210 nan 0.000 0.414 31 S N 0.519 116.092 115.700 -0.210 0.000 2.359 31 S HA -0.210 4.261 4.470 0.001 0.000 0.224 31 S C 1.759 176.288 174.600 -0.120 0.000 1.035 31 S CA 1.371 59.436 58.200 -0.226 0.000 1.018 31 S CB -0.347 62.592 63.200 -0.435 0.000 0.876 31 S HN 0.472 nan 8.310 nan 0.000 0.448 32 E N 0.576 120.720 120.200 -0.093 0.000 2.401 32 E HA -0.014 4.337 4.350 0.001 0.000 0.199 32 E C 1.572 178.163 176.600 -0.016 0.000 1.023 32 E CA 0.519 56.896 56.400 -0.039 0.000 0.859 32 E CB -0.224 29.469 29.700 -0.012 0.000 0.780 32 E HN 0.514 nan 8.360 nan 0.000 0.523 33 M N -0.721 118.867 119.600 -0.020 0.000 2.562 33 M HA 0.028 4.509 4.480 0.001 0.000 0.257 33 M C 0.922 177.218 176.300 -0.007 0.000 1.099 33 M CA 0.707 56.006 55.300 -0.003 0.000 1.099 33 M CB 0.541 33.139 32.600 -0.004 0.000 1.427 33 M HN 0.250 nan 8.290 nan 0.000 0.489 34 G N 1.727 110.516 108.800 -0.018 0.000 2.207 34 G HA2 -0.190 3.771 3.960 0.001 0.000 0.216 34 G HA3 -0.190 3.771 3.960 0.001 0.000 0.216 34 G C -0.488 174.406 174.900 -0.010 0.000 1.053 34 G CA -0.466 44.626 45.100 -0.013 0.000 0.764 34 G HN 0.367 nan 8.290 nan 0.000 0.495 35 L N 0.121 121.336 121.223 -0.014 0.000 2.346 35 L HA 0.491 4.831 4.340 0.001 0.000 0.276 35 L C 0.238 177.114 176.870 0.010 0.000 1.006 35 L CA -1.282 53.559 54.840 0.002 0.000 0.817 35 L CB 1.751 43.817 42.059 0.011 0.000 1.272 35 L HN 0.163 nan 8.230 nan 0.000 0.421 36 N N 2.814 121.536 118.700 0.036 0.000 2.399 36 N HA 0.253 4.994 4.740 0.001 0.000 0.259 36 N C -1.245 174.335 175.510 0.115 0.000 1.160 36 N CA 0.017 53.107 53.050 0.066 0.000 0.946 36 N CB 0.618 39.146 38.487 0.067 0.000 1.156 36 N HN 0.298 nan 8.380 nan 0.000 0.489 37 V N 2.455 122.456 119.914 0.144 0.000 2.876 37 V HA 0.509 4.629 4.120 0.001 0.000 0.312 37 V C -0.556 175.779 176.094 0.402 0.000 1.085 37 V CA -0.975 61.467 62.300 0.237 0.000 0.945 37 V CB 2.331 34.282 31.823 0.214 0.000 1.017 37 V HN 0.468 nan 8.190 nan 0.000 0.428 38 D N 1.724 122.288 120.400 0.272 0.000 2.671 38 D HA 0.640 5.281 4.640 0.001 0.000 0.232 38 D C -0.888 175.311 176.300 -0.168 0.000 1.114 38 D CA -0.247 53.814 54.000 0.101 0.000 0.858 38 D CB 2.696 43.552 40.800 0.094 0.000 1.544 38 D HN 0.377 nan 8.370 nan 0.000 0.471 39 I N 1.839 122.157 120.570 -0.421 0.000 2.377 39 I HA 0.329 4.500 4.170 0.001 0.000 0.293 39 I C -0.375 175.498 176.117 -0.407 0.000 0.987 39 I CA -0.797 60.230 61.300 -0.456 0.000 1.185 39 I CB 1.387 39.013 38.000 -0.623 0.000 1.341 39 I HN 0.075 nan 8.210 nan 0.000 0.455 40 I N 4.932 125.247 120.570 -0.425 0.000 2.378 40 I HA 0.464 4.635 4.170 0.001 0.000 0.291 40 I C 0.151 175.761 176.117 -0.845 0.000 0.992 40 I CA 0.048 60.979 61.300 -0.615 0.000 1.154 40 I CB 1.165 38.781 38.000 -0.640 0.000 1.315 40 I HN 0.552 nan 8.210 nan 0.000 0.448 41 S N 3.806 118.901 115.700 -1.009 0.000 2.880 41 S HA 0.524 4.995 4.470 0.001 0.000 0.308 41 S C 0.690 174.735 174.600 -0.925 0.000 1.195 41 S CA -0.394 57.262 58.200 -0.906 0.000 0.866 41 S CB 0.897 63.855 63.200 -0.403 0.000 1.254 41 S HN 0.363 nan 8.310 nan 0.000 0.571 42 L N 1.523 122.547 121.223 -0.333 0.000 2.046 42 L HA 0.230 4.571 4.340 0.001 0.000 0.208 42 L C 0.718 177.509 176.870 -0.131 0.000 1.077 42 L CA 1.900 56.682 54.840 -0.097 0.000 0.747 42 L CB -0.681 41.388 42.059 0.018 0.000 0.896 42 L HN 0.480 nan 8.230 nan 0.000 0.432 43 K N -0.829 119.475 120.400 -0.158 0.000 2.395 43 K HA 0.313 4.634 4.320 0.001 0.000 0.247 43 K C -0.586 175.927 176.600 -0.145 0.000 0.973 43 K CA -0.851 55.364 56.287 -0.120 0.000 0.828 43 K CB 1.378 33.832 32.500 -0.075 0.000 1.272 43 K HN -0.142 nan 8.250 nan 0.000 0.439 44 N N -0.258 118.377 118.700 -0.109 0.000 2.514 44 N HA 0.407 5.147 4.740 0.001 0.000 0.277 44 N C -0.272 175.181 175.510 -0.095 0.000 1.126 44 N CA 0.221 53.208 53.050 -0.104 0.000 0.978 44 N CB 1.358 39.802 38.487 -0.072 0.000 1.106 44 N HN 0.709 nan 8.380 nan 0.000 0.461 45 G N -0.751 107.984 108.800 -0.108 0.000 2.650 45 G HA2 0.146 4.107 3.960 0.001 0.000 0.310 45 G HA3 0.146 4.107 3.960 0.001 0.000 0.310 45 G C -0.156 174.652 174.900 -0.153 0.000 1.270 45 G CA -0.547 44.484 45.100 -0.116 0.000 0.810 45 G HN 0.413 nan 8.290 nan 0.000 0.493 46 V N -0.518 119.248 119.914 -0.246 0.000 3.217 46 V HA 0.150 4.271 4.120 0.001 0.000 0.264 46 V C 1.424 177.256 176.094 -0.438 0.000 1.135 46 V CA 1.454 63.540 62.300 -0.358 0.000 1.142 46 V CB -0.662 30.886 31.823 -0.459 0.000 0.754 46 V HN 0.581 nan 8.190 nan 0.000 0.484 47 Y N -0.010 120.224 120.300 -0.110 0.000 2.526 47 Y HA 0.314 4.865 4.550 0.002 0.000 0.265 47 Y C 1.270 176.971 175.900 -0.332 0.000 1.092 47 Y CA 0.249 58.234 58.100 -0.191 0.000 1.277 47 Y CB 0.077 38.381 38.460 -0.259 0.000 1.228 47 Y HN 0.346 nan 8.280 nan 0.000 0.507 48 T N -1.463 113.008 114.554 -0.138 0.000 2.930 48 T HA 0.669 5.019 4.350 0.001 0.000 0.290 48 T C -0.758 173.825 174.700 -0.195 0.000 1.052 48 T CA -1.028 60.936 62.100 -0.227 0.000 1.017 48 T CB 2.868 71.588 68.868 -0.247 0.000 1.137 48 T HN -0.113 nan 8.240 nan 0.000 0.511 49 K N 1.081 121.339 120.400 -0.235 0.000 2.318 49 K HA 0.618 4.939 4.320 0.001 0.000 0.249 49 K C -0.094 176.326 176.600 -0.300 0.000 0.942 49 K CA -0.873 55.302 56.287 -0.188 0.000 0.808 49 K CB 2.074 34.510 32.500 -0.107 0.000 1.189 49 K HN 0.870 nan 8.250 nan 0.000 0.428 50 S N 0.687 116.247 115.700 -0.233 0.000 2.601 50 S HA 0.205 4.676 4.470 0.001 0.000 0.271 50 S C 0.920 175.346 174.600 -0.291 0.000 1.305 50 S CA -0.534 57.486 58.200 -0.300 0.000 1.022 50 S CB 0.224 63.344 63.200 -0.134 0.000 0.940 50 S HN 0.473 nan 8.310 nan 0.000 0.525 51 F N 1.719 121.539 119.950 -0.218 0.000 2.161 51 F HA -0.105 4.422 4.527 0.001 0.000 0.300 51 F C 2.430 178.206 175.800 -0.040 0.000 1.089 51 F CA 1.750 59.559 58.000 -0.318 0.000 1.282 51 F CB -0.563 38.237 39.000 -0.334 0.000 1.010 51 F HN 0.749 nan 8.300 nan 0.000 0.485 52 D N -0.532 119.969 120.400 0.169 0.000 2.363 52 D HA -0.116 4.525 4.640 0.001 0.000 0.220 52 D C 1.410 177.776 176.300 0.109 0.000 0.994 52 D CA 0.679 54.767 54.000 0.147 0.000 0.890 52 D CB -0.250 40.615 40.800 0.109 0.000 0.906 52 D HN 0.240 nan 8.370 nan 0.000 0.530 53 E N 0.114 120.360 120.200 0.078 0.000 2.474 53 E HA 0.111 4.462 4.350 0.001 0.000 0.195 53 E C 0.361 177.020 176.600 0.100 0.000 1.039 53 E CA -0.155 56.283 56.400 0.064 0.000 0.881 53 E CB 0.861 30.573 29.700 0.020 0.000 0.970 53 E HN 0.348 nan 8.360 nan 0.000 0.486 54 V N -1.940 118.075 119.914 0.168 0.000 3.046 54 V HA 0.608 4.729 4.120 0.001 0.000 0.316 54 V C -0.617 175.668 176.094 0.318 0.000 1.104 54 V CA -1.226 61.225 62.300 0.251 0.000 1.006 54 V CB 2.125 34.182 31.823 0.391 0.000 1.058 54 V HN -0.163 nan 8.190 nan 0.000 0.440 55 D N 1.442 122.000 120.400 0.263 0.000 2.414 55 D HA 0.328 4.969 4.640 0.001 0.000 0.232 55 D C 0.677 177.132 176.300 0.259 0.000 1.070 55 D CA -0.029 54.096 54.000 0.209 0.000 0.839 55 D CB 1.737 42.592 40.800 0.092 0.000 1.079 55 D HN 0.506 nan 8.370 nan 0.000 0.521 56 V N 4.779 124.807 119.914 0.190 0.000 2.370 56 V HA -0.231 3.890 4.120 0.001 0.000 0.252 56 V C 1.152 177.394 176.094 0.247 0.000 1.068 56 V CA 1.833 64.111 62.300 -0.037 0.000 1.061 56 V CB -0.346 31.022 31.823 -0.759 0.000 0.656 56 V HN 0.596 nan 8.190 nan 0.000 0.455 57 N N 0.067 118.865 118.700 0.164 0.000 2.370 57 N HA -0.013 4.728 4.740 0.001 0.000 0.198 57 N C 0.614 176.181 175.510 0.095 0.000 1.156 57 N CA 0.610 53.756 53.050 0.160 0.000 0.839 57 N CB 0.137 38.643 38.487 0.032 0.000 0.989 57 N HN 0.569 nan 8.380 nan 0.000 0.468 58 D N -0.470 119.945 120.400 0.024 0.000 2.348 58 D HA 0.002 4.642 4.640 0.001 0.000 0.211 58 D C -0.142 176.008 176.300 -0.250 0.000 0.998 58 D CA 0.484 54.382 54.000 -0.170 0.000 0.873 58 D CB 0.186 40.780 40.800 -0.344 0.000 0.925 58 D HN 0.214 nan 8.370 nan 0.000 0.524 59 Y N 1.001 121.398 120.300 0.163 0.000 2.323 59 Y HA 0.179 4.730 4.550 0.001 0.000 0.331 59 Y C 1.451 177.487 175.900 0.226 0.000 1.092 59 Y CA -0.641 57.551 58.100 0.154 0.000 1.150 59 Y CB 1.159 39.679 38.460 0.099 0.000 1.200 59 Y HN -0.218 nan 8.280 nan 0.000 0.472 60 D N 1.604 122.176 120.400 0.287 0.000 2.213 60 D HA -0.005 4.636 4.640 0.001 0.000 0.205 60 D C 0.259 176.723 176.300 0.274 0.000 0.961 60 D CA 1.100 55.233 54.000 0.222 0.000 0.853 60 D CB 0.452 41.319 40.800 0.112 0.000 0.967 60 D HN 0.355 nan 8.370 nan 0.000 0.496 61 R N 0.634 121.271 120.500 0.228 0.000 2.574 61 R HA 0.419 4.760 4.340 0.001 0.000 0.288 61 R C -1.141 175.204 176.300 0.074 0.000 1.004 61 R CA -0.850 55.337 56.100 0.146 0.000 0.895 61 R CB 2.103 32.335 30.300 -0.113 0.000 1.191 61 R HN -0.018 nan 8.270 nan 0.000 0.444 62 L N 4.423 125.692 121.223 0.078 0.000 2.316 62 L HA 0.546 4.887 4.340 0.001 0.000 0.280 62 L C -0.813 176.105 176.870 0.080 0.000 1.006 62 L CA -0.321 54.454 54.840 -0.108 0.000 0.836 62 L CB 0.971 42.715 42.059 -0.524 0.000 1.221 62 L HN 0.563 nan 8.230 nan 0.000 0.418 63 I N 5.564 126.157 120.570 0.038 0.000 2.359 63 I HA 0.459 4.630 4.170 0.001 0.000 0.294 63 I C -0.644 175.527 176.117 0.091 0.000 0.987 63 I CA -0.766 60.589 61.300 0.092 0.000 1.225 63 I CB 1.706 39.742 38.000 0.061 0.000 1.366 63 I HN 0.248 nan 8.210 nan 0.000 0.466 64 V N 6.931 126.927 119.914 0.136 0.000 2.487 64 V HA 0.450 4.571 4.120 0.001 0.000 0.298 64 V C -0.088 176.030 176.094 0.041 0.000 1.028 64 V CA -0.698 61.703 62.300 0.168 0.000 0.860 64 V CB 2.000 34.032 31.823 0.348 0.000 0.991 64 V HN 0.544 nan 8.190 nan 0.000 0.427 65 V N 2.359 122.294 119.914 0.034 0.000 2.881 65 V HA 0.709 4.829 4.120 0.001 0.000 0.316 65 V C -0.573 175.562 176.094 0.069 0.000 1.070 65 V CA -0.562 61.714 62.300 -0.041 0.000 0.976 65 V CB 2.012 33.831 31.823 -0.006 0.000 1.038 65 V HN 0.917 nan 8.190 nan 0.000 0.446 66 N N 1.257 120.007 118.700 0.085 0.000 2.225 66 N HA 0.795 5.536 4.740 0.001 0.000 0.298 66 N C -0.583 175.024 175.510 0.163 0.000 1.076 66 N CA 0.414 53.586 53.050 0.204 0.000 0.792 66 N CB 2.107 40.832 38.487 0.397 0.000 1.498 66 N HN 1.341 nan 8.380 nan 0.000 0.474 78 L N 4.418 125.651 121.223 0.017 0.000 2.042 78 L HA 0.047 4.387 4.340 0.001 0.000 0.210 78 L C 2.527 179.414 176.870 0.027 0.000 1.076 78 L CA 2.731 57.583 54.840 0.019 0.000 0.749 78 L CB -0.625 41.452 42.059 0.030 0.000 0.893 78 L HN 0.786 nan 8.230 nan 0.000 0.432 79 A N -0.555 122.295 122.820 0.049 0.000 1.933 79 A HA -0.194 4.127 4.320 0.001 0.000 0.218 79 A C 2.237 179.845 177.584 0.041 0.000 1.175 79 A CA 2.125 54.211 52.037 0.083 0.000 0.628 79 A CB -0.791 18.257 19.000 0.080 0.000 0.814 79 A HN 0.502 nan 8.150 nan 0.000 0.444 80 I N -0.548 120.034 120.570 0.020 0.000 2.193 80 I HA -0.176 3.994 4.170 0.001 0.000 0.240 80 I C 2.285 178.382 176.117 -0.034 0.000 1.084 80 I CA 0.583 61.884 61.300 0.003 0.000 1.365 80 I CB -0.336 37.666 38.000 0.005 0.000 1.064 80 I HN 0.194 nan 8.210 nan 0.000 0.410 81 L N 0.478 121.678 121.223 -0.037 0.000 2.012 81 L HA -0.214 4.127 4.340 0.001 0.000 0.210 81 L C 2.737 179.539 176.870 -0.113 0.000 1.073 81 L CA 1.959 56.767 54.840 -0.053 0.000 0.748 81 L CB -1.402 40.636 42.059 -0.035 0.000 0.891 81 L HN 0.260 nan 8.230 nan 0.000 0.431 82 S N 0.058 115.653 115.700 -0.175 0.000 2.359 82 S HA -0.186 4.285 4.470 0.001 0.000 0.224 82 S C 2.134 176.335 174.600 -0.664 0.000 1.035 82 S CA 1.289 59.231 58.200 -0.430 0.000 1.018 82 S CB -0.336 62.583 63.200 -0.468 0.000 0.876 82 S HN 0.532 nan 8.310 nan 0.000 0.448 83 A N 1.600 124.144 122.820 -0.459 0.000 1.902 83 A HA -0.157 4.164 4.320 0.001 0.000 0.217 83 A C 2.211 179.768 177.584 -0.045 0.000 1.181 83 A CA 1.268 53.160 52.037 -0.241 0.000 0.623 83 A CB -0.556 18.452 19.000 0.012 0.000 0.818 83 A HN 0.395 nan 8.150 nan 0.000 0.443 84 Q N -0.307 119.471 119.800 -0.036 0.000 2.050 84 Q HA -0.198 4.143 4.340 0.001 0.000 0.202 84 Q C 2.128 178.140 176.000 0.019 0.000 0.980 84 Q CA 1.860 57.673 55.803 0.016 0.000 0.840 84 Q CB -0.445 28.289 28.738 -0.007 0.000 0.898 84 Q HN 0.803 nan 8.270 nan 0.000 0.424 85 K N -0.051 120.335 120.400 -0.024 0.000 2.063 85 K HA -0.175 4.145 4.320 0.001 0.000 0.208 85 K C 2.018 178.650 176.600 0.053 0.000 1.048 85 K CA 1.145 57.430 56.287 -0.002 0.000 0.928 85 K CB -0.231 32.248 32.500 -0.034 0.000 0.713 85 K HN 0.044 nan 8.250 nan 0.000 0.442 86 F N 1.268 121.124 119.950 -0.157 0.000 2.113 86 F HA -0.118 4.410 4.527 0.001 0.000 0.297 86 F C 2.064 177.879 175.800 0.026 0.000 1.103 86 F CA 1.589 59.541 58.000 -0.080 0.000 1.248 86 F CB -0.137 38.754 39.000 -0.182 0.000 0.999 86 F HN -0.000 nan 8.300 nan 0.000 0.475 87 M N -0.319 119.361 119.600 0.134 0.000 2.159 87 M HA -0.160 4.320 4.480 0.001 0.000 0.263 87 M C 2.387 178.730 176.300 0.071 0.000 1.063 87 M CA 1.598 56.956 55.300 0.097 0.000 1.110 87 M CB -0.724 31.977 32.600 0.167 0.000 1.374 87 M HN 0.227 nan 8.290 nan 0.000 0.411 88 A N 0.410 123.264 122.820 0.056 0.000 2.024 88 A HA -0.176 4.144 4.320 0.001 0.000 0.220 88 A C 2.054 179.645 177.584 0.012 0.000 1.164 88 A CA 1.654 53.713 52.037 0.038 0.000 0.643 88 A CB -0.493 18.525 19.000 0.030 0.000 0.806 88 A HN 0.475 nan 8.150 nan 0.000 0.451 89 K N -2.255 118.136 120.400 -0.014 0.000 2.379 89 K HA 0.077 4.398 4.320 0.001 0.000 0.194 89 K C -0.179 176.407 176.600 -0.023 0.000 1.031 89 K CA -0.274 55.992 56.287 -0.035 0.000 1.037 89 K CB 0.097 32.562 32.500 -0.058 0.000 0.824 89 K HN 0.486 nan 8.250 nan 0.000 0.516 90 Y N 2.422 122.623 120.300 -0.166 0.000 2.442 90 Y HA -0.046 4.504 4.550 0.001 0.000 0.330 90 Y C 0.761 176.613 175.900 -0.080 0.000 1.129 90 Y CA 0.026 58.043 58.100 -0.138 0.000 1.365 90 Y CB 0.689 39.072 38.460 -0.129 0.000 1.233 90 Y HN -0.213 nan 8.280 nan 0.000 0.529 91 K N 3.295 123.387 120.400 -0.515 0.000 2.417 91 K HA 0.202 4.523 4.320 0.001 0.000 0.196 91 K C -0.093 176.224 176.600 -0.473 0.000 1.023 91 K CA 0.198 56.250 56.287 -0.391 0.000 1.122 91 K CB 0.180 32.519 32.500 -0.269 0.000 0.850 91 K HN 0.489 nan 8.250 nan 0.000 0.521 92 S N 0.419 115.627 115.700 -0.820 0.000 2.823 92 S HA 0.313 4.784 4.470 0.001 0.000 0.316 92 S C -0.264 174.251 174.600 -0.142 0.000 1.116 92 S CA -0.799 57.130 58.200 -0.452 0.000 0.911 92 S CB 1.860 64.808 63.200 -0.420 0.000 1.276 92 S HN 0.026 nan 8.310 nan 0.000 0.565 93 K N 0.932 121.299 120.400 -0.055 0.000 2.401 93 K HA 0.258 4.578 4.320 0.001 0.000 0.278 93 K C -1.124 175.441 176.600 -0.059 0.000 1.018 93 K CA 0.177 56.381 56.287 -0.138 0.000 0.981 93 K CB 0.045 32.366 32.500 -0.298 0.000 0.933 93 K HN 0.405 nan 8.250 nan 0.000 0.477 94 I N 5.032 125.483 120.570 -0.198 0.000 2.336 94 I HA 0.143 4.314 4.170 0.001 0.000 0.292 94 I C -0.911 175.020 176.117 -0.310 0.000 0.991 94 I CA -0.885 60.346 61.300 -0.116 0.000 1.227 94 I CB 0.851 38.794 38.000 -0.095 0.000 1.366 94 I HN 0.527 nan 8.210 nan 0.000 0.466 95 Y N 6.224 126.508 120.300 -0.026 0.000 2.404 95 Y HA 0.266 4.817 4.550 0.001 0.000 0.344 95 Y C -0.357 175.572 175.900 0.049 0.000 0.970 95 Y CA -0.526 57.553 58.100 -0.035 0.000 1.180 95 Y CB 0.377 38.790 38.460 -0.079 0.000 1.138 95 Y HN 0.382 nan 8.280 nan 0.000 0.510 96 Y N 3.964 124.276 120.300 0.019 0.000 2.328 96 Y HA 0.482 5.033 4.550 0.001 0.000 0.337 96 Y C -1.154 174.859 175.900 0.188 0.000 1.008 96 Y CA -1.325 56.836 58.100 0.101 0.000 1.129 96 Y CB 0.718 39.207 38.460 0.049 0.000 1.185 96 Y HN 0.478 nan 8.280 nan 0.000 0.476 97 L N 7.958 129.023 121.223 -0.265 0.000 2.295 97 L HA 0.164 4.505 4.340 0.001 0.000 0.288 97 L C -0.815 175.999 176.870 -0.095 0.000 1.079 97 L CA -0.165 54.633 54.840 -0.069 0.000 0.830 97 L CB -0.484 41.570 42.059 -0.008 0.000 1.200 97 L HN 0.528 nan 8.230 nan 0.000 0.438 98 F N 3.050 123.043 119.950 0.072 0.000 2.423 98 F HA 0.276 4.803 4.527 0.001 0.000 0.356 98 F C 1.266 177.271 175.800 0.343 0.000 1.170 98 F CA -0.469 57.722 58.000 0.318 0.000 1.163 98 F CB 0.427 39.746 39.000 0.532 0.000 1.318 98 F HN 0.629 nan 8.300 nan 0.000 0.569 99 T N -0.165 114.493 114.554 0.173 0.000 2.990 99 T HA 0.176 4.527 4.350 0.001 0.000 0.250 99 T C 0.048 174.855 174.700 0.179 0.000 1.041 99 T CA -0.057 62.158 62.100 0.191 0.000 1.010 99 T CB 0.128 69.111 68.868 0.191 0.000 1.003 99 T HN 0.402 nan 8.240 nan 0.000 0.499 100 D N 0.085 120.502 120.400 0.028 0.000 2.863 100 D HA 0.319 4.960 4.640 0.001 0.000 0.245 100 D C 0.470 176.713 176.300 -0.095 0.000 1.211 100 D CA -0.678 53.341 54.000 0.032 0.000 0.888 100 D CB 2.295 43.179 40.800 0.140 0.000 1.483 100 D HN -0.034 nan 8.370 nan 0.000 0.533 101 I N 3.765 124.268 120.570 -0.112 0.000 2.423 101 I HA -0.154 4.017 4.170 0.001 0.000 0.254 101 I C 1.909 178.144 176.117 0.196 0.000 1.151 101 I CA 1.460 62.783 61.300 0.037 0.000 1.421 101 I CB 0.081 38.076 38.000 -0.008 0.000 1.079 101 I HN 0.344 nan 8.210 nan 0.000 0.431 102 R N -0.522 120.048 120.500 0.116 0.000 2.299 102 R HA 0.212 4.553 4.340 0.001 0.000 0.197 102 R C 0.173 176.585 176.300 0.188 0.000 0.971 102 R CA 0.431 56.602 56.100 0.117 0.000 1.030 102 R CB 0.012 30.343 30.300 0.051 0.000 0.932 102 R HN 0.277 nan 8.270 nan 0.000 0.477 103 L N 2.001 123.410 121.223 0.309 0.000 2.784 103 L HA 0.373 4.714 4.340 0.001 0.000 0.241 103 L C -2.306 174.933 176.870 0.615 0.000 1.352 103 L CA -1.849 53.215 54.840 0.373 0.000 0.911 103 L CB 0.865 43.127 42.059 0.337 0.000 1.227 103 L HN -0.142 nan 8.230 nan 0.000 0.501 104 P HA 0.054 nan 4.420 nan 0.000 0.276 104 P C -0.406 176.935 177.300 0.069 0.000 1.252 104 P CA -0.455 62.733 63.100 0.146 0.000 0.802 104 P CB 1.036 32.370 31.700 -0.610 0.000 1.035 105 F N 1.580 121.408 119.950 -0.203 0.000 2.518 105 F HA 0.312 4.840 4.527 0.001 0.000 0.359 105 F C 0.113 175.814 175.800 -0.166 0.000 1.118 105 F CA 1.093 58.768 58.000 -0.542 0.000 1.287 105 F CB 0.419 38.905 39.000 -0.856 0.000 1.132 105 F HN 0.475 nan 8.300 nan 0.000 0.587 106 S N 4.569 119.598 115.700 -1.119 0.000 2.552 106 S HA 0.398 4.869 4.470 0.001 0.000 0.272 106 S C -1.673 172.422 174.600 -0.842 0.000 1.150 106 S CA -1.246 56.532 58.200 -0.703 0.000 0.849 106 S CB 1.554 64.579 63.200 -0.291 0.000 1.113 106 S HN 0.752 nan 8.310 nan 0.000 0.458 107 Q N 1.608 121.139 119.800 -0.449 0.000 2.230 107 Q HA 0.560 4.901 4.340 0.001 0.000 0.253 107 Q C 0.013 175.920 176.000 -0.155 0.000 0.919 107 Q CA -0.765 54.878 55.803 -0.267 0.000 0.908 107 Q CB 1.606 30.295 28.738 -0.081 0.000 1.245 107 Q HN 0.765 nan 8.270 nan 0.000 0.437 124 E N 1.066 121.268 120.200 0.003 0.000 2.340 124 E HA -0.065 4.285 4.350 0.001 0.000 0.194 124 E C 1.421 178.024 176.600 0.006 0.000 0.996 124 E CA 0.914 57.316 56.400 0.004 0.000 0.869 124 E CB 0.268 29.969 29.700 0.003 0.000 0.835 124 E HN 0.362 nan 8.360 nan 0.000 0.493 125 E N 0.079 120.283 120.200 0.006 0.000 2.427 125 E HA -0.097 4.254 4.350 0.001 0.000 0.196 125 E C 1.549 178.154 176.600 0.008 0.000 1.028 125 E CA 0.472 56.877 56.400 0.007 0.000 0.864 125 E CB 0.133 29.837 29.700 0.007 0.000 0.813 125 E HN 0.309 nan 8.360 nan 0.000 0.514 126 L N 0.166 121.394 121.223 0.008 0.000 2.749 126 L HA 0.249 4.589 4.340 0.001 0.000 0.242 126 L C 0.492 177.376 176.870 0.022 0.000 1.103 126 L CA -0.581 54.266 54.840 0.010 0.000 0.906 126 L CB 0.492 42.550 42.059 -0.000 0.000 1.228 126 L HN 0.114 nan 8.230 nan 0.000 0.517 127 L N 2.255 123.490 121.223 0.020 0.000 2.530 127 L HA 0.181 4.521 4.340 0.001 0.000 0.273 127 L C -0.028 176.866 176.870 0.041 0.000 1.141 127 L CA 0.437 55.295 54.840 0.029 0.000 0.905 127 L CB 0.001 42.071 42.059 0.018 0.000 1.202 127 L HN -0.018 nan 8.230 nan 0.000 0.473 128 I N 6.311 126.925 120.570 0.073 0.000 2.379 128 I HA 0.113 4.283 4.170 0.001 0.000 0.290 128 I C 0.913 177.061 176.117 0.053 0.000 1.063 128 I CA 0.084 61.436 61.300 0.087 0.000 1.351 128 I CB 0.447 38.556 38.000 0.182 0.000 1.410 128 I HN 0.667 nan 8.210 nan 0.000 0.505 129 K N 2.933 123.342 120.400 0.016 0.000 2.355 129 K HA 0.189 4.509 4.320 0.001 0.000 0.198 129 K C 0.494 177.068 176.600 -0.042 0.000 1.039 129 K CA -0.069 56.211 56.287 -0.011 0.000 1.075 129 K CB 0.549 33.039 32.500 -0.016 0.000 0.870 129 K HN 0.507 nan 8.250 nan 0.000 0.540 130 S N 3.021 118.692 115.700 -0.050 0.000 2.579 130 S HA 0.124 4.595 4.470 0.001 0.000 0.275 130 S C -2.210 172.309 174.600 -0.136 0.000 1.345 130 S CA -0.959 57.189 58.200 -0.086 0.000 1.031 130 S CB 0.441 63.607 63.200 -0.056 0.000 0.892 130 S HN 0.099 nan 8.310 nan 0.000 0.529 131 P HA 0.317 nan 4.420 nan 0.000 0.272 131 P C -0.970 176.153 177.300 -0.294 0.000 1.230 131 P CA -0.139 62.839 63.100 -0.203 0.000 0.788 131 P CB 0.437 32.026 31.700 -0.184 0.000 0.949 132 I N 1.012 121.361 120.570 -0.368 0.000 2.499 132 I HA 0.334 4.505 4.170 0.001 0.000 0.288 132 I C 0.383 176.200 176.117 -0.500 0.000 1.048 132 I CA -0.742 60.269 61.300 -0.482 0.000 1.062 132 I CB 2.369 39.978 38.000 -0.651 0.000 1.238 132 I HN 0.193 nan 8.210 nan 0.000 0.426 133 K N 6.216 126.314 120.400 -0.503 0.000 2.293 133 K HA 0.545 4.865 4.320 0.001 0.000 0.267 133 K C -1.335 175.080 176.600 -0.309 0.000 1.010 133 K CA -0.481 55.543 56.287 -0.438 0.000 0.875 133 K CB 1.355 33.590 32.500 -0.441 0.000 1.106 133 K HN 0.407 nan 8.250 nan 0.000 0.450 134 V N 7.033 126.710 119.914 -0.395 0.000 2.385 134 V HA 0.235 4.356 4.120 0.001 0.000 0.269 134 V C 0.150 176.268 176.094 0.040 0.000 1.043 134 V CA -0.506 61.683 62.300 -0.185 0.000 0.906 134 V CB 0.801 32.345 31.823 -0.465 0.000 0.995 134 V HN 0.709 nan 8.190 nan 0.000 0.467 135 I N 4.524 125.188 120.570 0.157 0.000 2.287 135 I HA 0.213 4.383 4.170 0.001 0.000 0.290 135 I C 0.695 176.995 176.117 0.305 0.000 1.069 135 I CA 0.269 61.684 61.300 0.192 0.000 1.237 135 I CB 1.113 39.194 38.000 0.135 0.000 1.418 135 I HN 0.555 nan 8.210 nan 0.000 0.481 136 S N 4.603 120.512 115.700 0.349 0.000 2.523 136 S HA 0.063 4.534 4.470 0.001 0.000 0.275 136 S C 0.937 175.639 174.600 0.170 0.000 1.281 136 S CA -0.286 58.148 58.200 0.390 0.000 1.050 136 S CB 1.122 64.591 63.200 0.450 0.000 0.937 136 S HN 0.728 nan 8.310 nan 0.000 0.492 137 Q N 3.765 123.517 119.800 -0.081 0.000 2.311 137 Q HA 0.103 4.443 4.340 0.001 0.000 0.203 137 Q C 0.862 176.564 176.000 -0.496 0.000 0.954 137 Q CA 0.650 56.309 55.803 -0.240 0.000 0.885 137 Q CB -0.237 28.349 28.738 -0.254 0.000 0.963 137 Q HN 0.813 nan 8.270 nan 0.000 0.471 138 G N 0.610 108.805 108.800 -1.008 0.000 2.372 138 G HA2 0.211 4.171 3.960 0.001 0.000 0.283 138 G HA3 0.211 4.171 3.960 0.001 0.000 0.283 138 G C 0.181 174.992 174.900 -0.149 0.000 1.177 138 G CA -0.592 44.054 45.100 -0.757 0.000 0.842 138 G HN 0.413 nan 8.290 nan 0.000 0.503 139 I N 1.447 121.836 120.570 -0.301 0.000 2.676 139 I HA -0.032 4.139 4.170 0.001 0.000 0.259 139 I C 0.775 176.769 176.117 -0.206 0.000 1.194 139 I CA 0.200 61.169 61.300 -0.551 0.000 1.473 139 I CB 0.180 37.731 38.000 -0.748 0.000 1.096 139 I HN 0.342 nan 8.210 nan 0.000 0.443 140 N N 1.733 120.395 118.700 -0.063 0.000 2.555 140 N HA 0.082 4.823 4.740 0.001 0.000 0.244 140 N C 0.791 176.339 175.510 0.064 0.000 1.114 140 N CA 0.090 53.144 53.050 0.006 0.000 0.963 140 N CB 0.616 39.129 38.487 0.042 0.000 1.276 140 N HN 0.311 nan 8.380 nan 0.000 0.510 141 L N 1.284 122.530 121.223 0.038 0.000 2.353 141 L HA -0.099 4.242 4.340 0.001 0.000 0.220 141 L C 1.107 177.922 176.870 -0.092 0.000 1.133 141 L CA 0.689 55.542 54.840 0.022 0.000 0.798 141 L CB -0.065 42.016 42.059 0.036 0.000 0.922 141 L HN 0.389 nan 8.230 nan 0.000 0.445 142 D N 0.392 120.763 120.400 -0.049 0.000 2.183 142 D HA -0.098 4.543 4.640 0.001 0.000 0.203 142 D C 2.275 178.563 176.300 -0.019 0.000 0.969 142 D CA 1.108 55.067 54.000 -0.070 0.000 0.842 142 D CB 0.187 40.970 40.800 -0.029 0.000 0.957 142 D HN 0.381 nan 8.370 nan 0.000 0.484 143 I N 1.196 121.809 120.570 0.073 0.000 2.286 143 I HA -0.182 3.988 4.170 0.001 0.000 0.245 143 I C 2.508 178.770 176.117 0.242 0.000 1.104 143 I CA 0.668 62.069 61.300 0.168 0.000 1.397 143 I CB -0.147 38.002 38.000 0.249 0.000 1.072 143 I HN -0.099 nan 8.210 nan 0.000 0.417 144 A N 0.993 123.975 122.820 0.270 0.000 1.933 144 A HA -0.198 4.123 4.320 0.001 0.000 0.218 144 A C 2.295 179.931 177.584 0.086 0.000 1.175 144 A CA 1.491 53.735 52.037 0.346 0.000 0.628 144 A CB -0.355 18.895 19.000 0.416 0.000 0.814 144 A HN 0.324 nan 8.150 nan 0.000 0.444 145 K N -0.280 119.921 120.400 -0.331 0.000 2.025 145 K HA 0.008 4.329 4.320 0.001 0.000 0.207 145 K C 2.341 178.916 176.600 -0.042 0.000 1.049 145 K CA 1.050 57.066 56.287 -0.453 0.000 0.933 145 K CB -0.340 31.806 32.500 -0.591 0.000 0.714 145 K HN 0.400 nan 8.250 nan 0.000 0.438 146 A N 1.692 124.506 122.820 -0.011 0.000 1.940 146 A HA -0.140 4.180 4.320 0.001 0.000 0.219 146 A C 2.365 179.981 177.584 0.053 0.000 1.176 146 A CA 1.905 53.962 52.037 0.033 0.000 0.631 146 A CB -0.683 18.341 19.000 0.040 0.000 0.814 146 A HN 0.347 nan 8.150 nan 0.000 0.446 147 A N -1.378 121.483 122.820 0.068 0.000 2.015 147 A HA -0.083 4.238 4.320 0.001 0.000 0.219 147 A C 1.627 179.111 177.584 -0.168 0.000 1.163 147 A CA 1.603 53.632 52.037 -0.014 0.000 0.646 147 A CB -0.613 18.412 19.000 0.042 0.000 0.806 147 A HN 0.685 nan 8.150 nan 0.000 0.448 148 H N -0.685 118.416 119.070 0.051 0.000 2.542 148 H HA 0.121 4.678 4.556 0.001 0.000 0.283 148 H C 1.708 177.095 175.328 0.098 0.000 1.059 148 H CA 0.474 56.572 56.048 0.084 0.000 1.162 148 H CB 0.300 30.162 29.762 0.168 0.000 1.539 148 H HN 0.703 nan 8.280 nan 0.000 0.543 149 K N 1.167 121.653 120.400 0.143 0.000 2.152 149 K HA -0.158 4.163 4.320 0.001 0.000 0.206 149 K C 1.072 177.725 176.600 0.087 0.000 1.048 149 K CA 1.405 57.755 56.287 0.105 0.000 0.933 149 K CB -0.022 32.515 32.500 0.062 0.000 0.721 149 K HN 0.158 nan 8.250 nan 0.000 0.447 150 K N 1.210 121.653 120.400 0.072 0.000 2.487 150 K HA 0.101 4.422 4.320 0.001 0.000 0.192 150 K C -0.326 176.316 176.600 0.070 0.000 1.027 150 K CA -0.075 56.244 56.287 0.054 0.000 1.054 150 K CB 0.467 32.983 32.500 0.027 0.000 0.824 150 K HN -0.034 nan 8.250 nan 0.000 0.510 151 V N 2.488 122.470 119.914 0.113 0.000 2.461 151 V HA -0.020 4.100 4.120 0.001 0.000 0.275 151 V C 0.710 176.857 176.094 0.089 0.000 1.047 151 V CA 0.106 62.486 62.300 0.134 0.000 0.955 151 V CB 1.256 33.202 31.823 0.205 0.000 0.988 151 V HN 0.180 nan 8.190 nan 0.000 0.471 152 D N 2.602 123.044 120.400 0.070 0.000 2.271 152 D HA 0.013 4.654 4.640 0.001 0.000 0.206 152 D C 0.683 176.994 176.300 0.019 0.000 0.967 152 D CA 0.452 54.476 54.000 0.041 0.000 0.867 152 D CB 0.157 40.977 40.800 0.033 0.000 0.960 152 D HN 0.565 nan 8.370 nan 0.000 0.509 153 N N 0.261 118.968 118.700 0.012 0.000 2.344 153 N HA 0.014 4.755 4.740 0.001 0.000 0.236 153 N C -0.203 175.267 175.510 -0.067 0.000 1.279 153 N CA -0.089 52.938 53.050 -0.040 0.000 0.882 153 N CB 0.901 39.337 38.487 -0.085 0.000 1.110 153 N HN -0.225 nan 8.380 nan 0.000 0.436 154 V N 1.792 121.654 119.914 -0.088 0.000 2.585 154 V HA 0.128 4.249 4.120 0.001 0.000 0.296 154 V C 0.432 176.428 176.094 -0.165 0.000 1.035 154 V CA 0.297 62.539 62.300 -0.096 0.000 1.084 154 V CB -0.272 31.495 31.823 -0.094 0.000 0.953 154 V HN 0.490 nan 8.190 nan 0.000 0.483 155 I N 4.607 125.075 120.570 -0.171 0.000 2.692 155 I HA 0.546 4.717 4.170 0.001 0.000 0.293 155 I C -0.513 175.396 176.117 -0.347 0.000 1.200 155 I CA -0.392 60.710 61.300 -0.329 0.000 1.036 155 I CB 1.959 39.748 38.000 -0.351 0.000 1.258 155 I HN 0.873 nan 8.210 nan 0.000 0.421 156 E N 5.777 125.689 120.200 -0.480 0.000 2.299 156 E HA 0.580 4.931 4.350 0.001 0.000 0.265 156 E C -1.863 174.390 176.600 -0.578 0.000 0.911 156 E CA -0.706 55.502 56.400 -0.319 0.000 0.789 156 E CB 2.357 31.958 29.700 -0.165 0.000 1.246 156 E HN 0.348 nan 8.360 nan 0.000 0.427 157 F N 0.118 120.045 119.950 -0.038 0.000 2.532 157 F HA 0.512 5.039 4.527 0.001 0.000 0.321 157 F C -0.075 175.750 175.800 0.042 0.000 1.089 157 F CA -0.744 57.255 58.000 -0.002 0.000 0.926 157 F CB 2.409 41.421 39.000 0.019 0.000 1.168 157 F HN 0.586 nan 8.300 nan 0.000 0.459 158 E N 1.518 121.865 120.200 0.245 0.000 2.352 158 E HA 0.244 4.595 4.350 0.001 0.000 0.280 158 E C -2.089 174.667 176.600 0.260 0.000 0.930 158 E CA -0.849 55.676 56.400 0.208 0.000 0.765 158 E CB 2.147 31.914 29.700 0.112 0.000 1.219 158 E HN 0.598 nan 8.360 nan 0.000 0.434 159 Y N 4.763 125.156 120.300 0.154 0.000 2.308 159 Y HA 0.613 5.164 4.550 0.001 0.000 0.329 159 Y C -1.804 174.222 175.900 0.211 0.000 1.111 159 Y CA -0.593 57.593 58.100 0.144 0.000 1.179 159 Y CB 0.799 39.306 38.460 0.077 0.000 1.201 159 Y HN 0.477 nan 8.280 nan 0.000 0.483 160 F N 8.546 128.007 119.950 -0.815 0.000 2.622 160 F HA 0.460 4.988 4.527 0.001 0.000 0.318 160 F C -2.782 172.683 175.800 -0.558 0.000 1.135 160 F CA -2.531 55.017 58.000 -0.752 0.000 1.015 160 F CB 2.233 41.059 39.000 -0.290 0.000 1.275 160 F HN 0.402 nan 8.300 nan 0.000 0.457 161 P HA 0.194 nan 4.420 nan 0.000 0.237 161 P C 1.026 178.274 177.300 -0.087 0.000 1.788 161 P CA 0.329 63.187 63.100 -0.402 0.000 1.061 161 P CB -0.131 31.466 31.700 -0.172 0.000 1.967 162 I N 1.821 122.496 120.570 0.176 0.000 2.208 162 I HA -0.257 3.914 4.170 0.001 0.000 0.245 162 I C 2.449 178.895 176.117 0.548 0.000 1.097 162 I CA 1.506 63.114 61.300 0.512 0.000 1.363 162 I CB -0.678 37.572 38.000 0.417 0.000 1.051 162 I HN 0.232 nan 8.210 nan 0.000 0.413 163 E N 1.920 122.333 120.200 0.356 0.000 2.396 163 E HA -0.275 4.076 4.350 0.001 0.000 0.200 163 E C 1.529 178.060 176.600 -0.114 0.000 1.023 163 E CA 1.291 57.832 56.400 0.234 0.000 0.857 163 E CB -0.503 29.351 29.700 0.257 0.000 0.775 163 E HN 0.638 nan 8.360 nan 0.000 0.525 164 Q N -0.008 119.664 119.800 -0.214 0.000 2.482 164 Q HA -0.061 4.279 4.340 0.001 0.000 0.209 164 Q C 1.489 176.930 176.000 -0.933 0.000 0.961 164 Q CA 0.686 55.924 55.803 -0.942 0.000 0.945 164 Q CB -0.461 27.629 28.738 -1.079 0.000 1.012 164 Q HN 0.591 nan 8.270 nan 0.000 0.515 165 Y N -0.013 120.067 120.300 -0.367 0.000 2.256 165 Y HA -0.214 4.337 4.550 0.001 0.000 0.288 165 Y C 1.936 177.631 175.900 -0.342 0.000 1.155 165 Y CA 1.189 59.138 58.100 -0.251 0.000 1.203 165 Y CB -0.344 38.179 38.460 0.105 0.000 0.980 165 Y HN -0.137 nan 8.280 nan 0.000 0.530 166 K N 1.380 121.274 120.400 -0.844 0.000 2.057 166 K HA -0.127 4.194 4.320 0.001 0.000 0.206 166 K C 2.044 178.271 176.600 -0.621 0.000 1.050 166 K CA 1.983 57.895 56.287 -0.626 0.000 0.935 166 K CB -0.376 31.748 32.500 -0.628 0.000 0.715 166 K HN 0.692 nan 8.250 nan 0.000 0.439 167 I N -2.257 117.691 120.570 -1.036 0.000 2.928 167 I HA -0.108 4.062 4.170 0.001 0.000 0.266 167 I C 1.238 176.687 176.117 -1.113 0.000 1.234 167 I CA 1.054 61.466 61.300 -1.480 0.000 1.483 167 I CB -0.234 36.788 38.000 -1.630 0.000 1.097 167 I HN 0.105 nan 8.210 nan 0.000 0.455 168 H N 0.699 119.339 119.070 -0.716 0.000 2.553 168 H HA 0.354 4.911 4.556 0.001 0.000 0.265 168 H C 0.696 175.875 175.328 -0.248 0.000 0.964 168 H CA -0.094 55.646 56.048 -0.513 0.000 1.156 168 H CB -0.021 29.317 29.762 -0.707 0.000 1.411 168 H HN 0.368 nan 8.280 nan 0.000 0.558 169 M N 0.937 120.474 119.600 -0.105 0.000 2.249 169 M HA -0.062 4.419 4.480 0.001 0.000 0.340 169 M C 1.366 177.684 176.300 0.030 0.000 1.166 169 M CA 0.318 55.618 55.300 0.001 0.000 1.115 169 M CB 0.637 33.241 32.600 0.007 0.000 1.606 169 M HN 0.154 nan 8.290 nan 0.000 0.448 170 N N 0.837 119.557 118.700 0.034 0.000 2.149 170 N HA -0.196 4.545 4.740 0.001 0.000 0.188 170 N C 0.158 175.687 175.510 0.031 0.000 1.019 170 N CA 1.476 54.544 53.050 0.031 0.000 0.857 170 N CB 0.008 38.509 38.487 0.023 0.000 0.997 170 N HN 0.653 nan 8.380 nan 0.000 0.426 171 D N -0.527 119.889 120.400 0.027 0.000 2.395 171 D HA -0.032 4.608 4.640 0.001 0.000 0.226 171 D C -0.255 176.028 176.300 -0.027 0.000 1.146 171 D CA -0.439 53.557 54.000 -0.006 0.000 0.830 171 D CB -0.734 40.056 40.800 -0.018 0.000 0.958 171 D HN 0.144 nan 8.370 nan 0.000 0.501 172 F N 1.452 121.335 119.950 -0.111 0.000 2.538 172 F HA 0.343 4.871 4.527 0.001 0.000 0.371 172 F C 0.095 175.820 175.800 -0.125 0.000 1.087 172 F CA 0.014 57.928 58.000 -0.143 0.000 1.250 172 F CB 0.760 39.648 39.000 -0.186 0.000 1.110 172 F HN -0.157 nan 8.300 nan 0.000 0.570 173 Q N 4.383 123.522 119.800 -1.103 0.000 2.372 173 Q HA 0.489 4.830 4.340 0.001 0.000 0.273 173 Q C -1.759 173.639 176.000 -1.004 0.000 1.078 173 Q CA -0.801 54.547 55.803 -0.758 0.000 0.806 173 Q CB 1.864 30.355 28.738 -0.412 0.000 1.332 173 Q HN 0.736 nan 8.270 nan 0.000 0.435 174 L N 1.241 122.113 121.223 -0.585 0.000 2.417 174 L HA 0.441 4.782 4.340 0.001 0.000 0.268 174 L C -0.309 176.361 176.870 -0.335 0.000 1.158 174 L CA 0.618 55.200 54.840 -0.430 0.000 0.819 174 L CB 1.388 43.243 42.059 -0.340 0.000 1.112 174 L HN 0.655 nan 8.230 nan 0.000 0.458 175 S N 2.850 118.393 115.700 -0.260 0.000 2.564 175 S HA 0.284 4.754 4.470 0.001 0.000 0.278 175 S C 0.019 174.550 174.600 -0.115 0.000 1.333 175 S CA -0.557 57.545 58.200 -0.162 0.000 1.048 175 S CB 0.445 63.588 63.200 -0.094 0.000 0.900 175 S HN 0.399 nan 8.310 nan 0.000 0.505 176 K N 2.209 122.556 120.400 -0.088 0.000 2.090 176 K HA 0.344 4.665 4.320 0.001 0.000 0.250 176 K C -2.598 173.989 176.600 -0.021 0.000 1.004 176 K CA -1.984 54.272 56.287 -0.052 0.000 0.919 176 K CB -0.002 32.463 32.500 -0.058 0.000 1.045 176 K HN 0.271 nan 8.250 nan 0.000 0.471 177 P HA -0.029 nan 4.420 nan 0.000 0.262 177 P C -1.072 176.218 177.300 -0.017 0.000 1.182 177 P CA 0.527 63.626 63.100 -0.001 0.000 0.761 177 P CB 0.513 32.213 31.700 -0.001 0.000 0.795 178 T N 3.239 117.782 114.554 -0.018 0.000 2.907 178 T HA 0.322 4.672 4.350 0.001 0.000 0.292 178 T C -0.341 174.343 174.700 -0.027 0.000 1.043 178 T CA -1.034 61.050 62.100 -0.027 0.000 1.003 178 T CB 1.158 70.006 68.868 -0.033 0.000 1.084 178 T HN 0.078 nan 8.240 nan 0.000 0.483 179 K N 2.712 123.095 120.400 -0.029 0.000 2.368 179 K HA 0.219 4.539 4.320 0.001 0.000 0.282 179 K C -0.005 176.576 176.600 -0.032 0.000 1.035 179 K CA -0.360 55.911 56.287 -0.028 0.000 0.973 179 K CB 0.483 32.967 32.500 -0.026 0.000 0.957 179 K HN 0.332 nan 8.250 nan 0.000 0.474 180 K N 2.177 122.558 120.400 -0.032 0.000 2.276 180 K HA 0.104 4.425 4.320 0.001 0.000 0.285 180 K C 0.871 177.451 176.600 -0.034 0.000 1.062 180 K CA -0.085 56.180 56.287 -0.036 0.000 0.918 180 K CB 0.702 33.177 32.500 -0.041 0.000 1.055 180 K HN 0.678 nan 8.250 nan 0.000 0.477 181 T N -0.338 114.194 114.554 -0.035 0.000 3.043 181 T HA 0.354 4.705 4.350 0.001 0.000 0.272 181 T C 0.494 175.174 174.700 -0.033 0.000 0.990 181 T CA -0.248 61.833 62.100 -0.032 0.000 0.897 181 T CB 0.055 68.903 68.868 -0.032 0.000 1.111 181 T HN 0.311 nan 8.240 nan 0.000 0.529 182 L N 0.288 121.489 121.223 -0.037 0.000 2.376 182 L HA 0.553 4.894 4.340 0.001 0.000 0.258 182 L C -0.025 176.819 176.870 -0.044 0.000 1.013 182 L CA -1.013 53.805 54.840 -0.037 0.000 0.822 182 L CB 2.354 44.394 42.059 -0.033 0.000 1.388 182 L HN -0.173 nan 8.230 nan 0.000 0.413 183 D N -0.067 120.306 120.400 -0.045 0.000 2.320 183 D HA 0.141 4.782 4.640 0.001 0.000 0.228 183 D C -0.038 176.231 176.300 -0.051 0.000 0.978 183 D CA 1.294 55.261 54.000 -0.054 0.000 0.905 183 D CB 0.715 41.484 40.800 -0.052 0.000 1.051 183 D HN 0.093 nan 8.370 nan 0.000 0.471 184 V N 0.969 120.856 119.914 -0.044 0.000 2.876 184 V HA 0.498 4.619 4.120 0.001 0.000 0.312 184 V C -0.472 175.608 176.094 -0.023 0.000 1.085 184 V CA -0.878 61.398 62.300 -0.041 0.000 0.945 184 V CB 3.115 34.910 31.823 -0.046 0.000 1.017 184 V HN -0.010 nan 8.190 nan 0.000 0.428 185 I N 2.516 123.086 120.570 -0.001 0.000 2.865 185 I HA 0.699 4.869 4.170 0.001 0.000 0.302 185 I C -2.199 173.948 176.117 0.050 0.000 1.140 185 I CA -0.842 60.489 61.300 0.053 0.000 1.021 185 I CB 2.647 40.716 38.000 0.115 0.000 1.233 185 I HN 0.797 nan 8.210 nan 0.000 0.427 186 Y N 4.704 124.897 120.300 -0.178 0.000 2.401 186 Y HA 0.695 5.246 4.550 0.001 0.000 0.330 186 Y C -0.786 174.677 175.900 -0.729 0.000 1.071 186 Y CA -0.591 57.249 58.100 -0.433 0.000 1.049 186 Y CB 2.021 40.117 38.460 -0.607 0.000 1.239 186 Y HN 0.536 nan 8.280 nan 0.000 0.437 187 G N 2.308 110.232 108.800 -1.460 0.000 2.470 187 G HA2 0.676 4.636 3.960 0.001 0.000 0.320 187 G HA3 0.676 4.636 3.960 0.001 0.000 0.320 187 G C -0.600 173.587 174.900 -1.188 0.000 1.245 187 G CA -0.334 43.613 45.100 -1.922 0.000 0.935 187 G HN 1.297 nan 8.290 nan 0.000 0.476 188 G N 0.042 108.515 108.800 -0.544 0.000 2.323 188 G HA2 0.633 4.594 3.960 0.001 0.000 0.291 188 G HA3 0.633 4.594 3.960 0.001 0.000 0.291 188 G C -0.391 174.672 174.900 0.271 0.000 1.278 188 G CA 0.351 45.361 45.100 -0.150 0.000 0.860 188 G HN 1.566 nan 8.290 nan 0.000 0.504 189 S N -1.344 114.528 115.700 0.286 0.000 2.766 189 S HA 0.664 5.134 4.470 0.001 0.000 0.307 189 S C 0.660 175.525 174.600 0.442 0.000 1.121 189 S CA -0.337 58.064 58.200 0.335 0.000 0.980 189 S CB 1.669 64.993 63.200 0.205 0.000 1.159 189 S HN 1.097 nan 8.310 nan 0.000 0.546 190 F N 1.676 121.725 119.950 0.165 0.000 2.502 190 F HA 0.259 4.787 4.527 0.001 0.000 0.298 190 F C 1.452 177.285 175.800 0.056 0.000 1.111 190 F CA 0.495 58.546 58.000 0.085 0.000 1.445 190 F CB -0.702 38.241 39.000 -0.095 0.000 1.081 190 F HN 0.727 nan 8.300 nan 0.000 0.558 191 R N 0.132 120.655 120.500 0.037 0.000 3.516 191 R HA -0.260 4.081 4.340 0.001 0.000 0.271 191 R C 0.870 177.054 176.300 -0.194 0.000 1.098 191 R CA 0.676 56.734 56.100 -0.070 0.000 0.732 191 R CB -2.390 27.858 30.300 -0.087 0.000 1.152 191 R HN 0.260 nan 8.270 nan 0.000 0.455 192 S N -1.519 114.101 115.700 -0.133 0.000 3.473 192 S HA -0.242 4.229 4.470 0.001 0.000 0.339 192 S C 1.176 175.570 174.600 -0.343 0.000 1.148 192 S CA 1.852 59.982 58.200 -0.118 0.000 0.969 192 S CB -1.243 61.929 63.200 -0.046 0.000 0.936 192 S HN 1.540 nan 8.310 nan 0.000 0.530 193 G N -0.394 107.821 108.800 -0.975 0.000 2.162 193 G HA2 -0.329 3.632 3.960 0.001 0.000 0.260 193 G HA3 -0.329 3.632 3.960 0.001 0.000 0.260 193 G C 0.451 175.075 174.900 -0.459 0.000 0.976 193 G CA 0.747 45.301 45.100 -0.911 0.000 0.655 193 G HN 0.615 nan 8.290 nan 0.000 0.533 194 Q N -0.319 119.258 119.800 -0.372 0.000 2.234 194 Q HA -0.086 4.255 4.340 0.001 0.000 0.206 194 Q C 2.285 178.151 176.000 -0.222 0.000 0.980 194 Q CA 1.934 57.594 55.803 -0.238 0.000 0.869 194 Q CB -0.073 28.536 28.738 -0.215 0.000 0.912 194 Q HN 0.976 nan 8.270 nan 0.000 0.436 195 R N -0.915 119.435 120.500 -0.251 0.000 2.698 195 R HA 0.291 4.632 4.340 0.001 0.000 0.422 195 R C 0.814 177.007 176.300 -0.177 0.000 1.073 195 R CA -0.083 55.909 56.100 -0.181 0.000 1.054 195 R CB 0.002 30.228 30.300 -0.124 0.000 1.373 195 R HN -0.026 nan 8.270 nan 0.000 0.593 196 E N 1.050 121.099 120.200 -0.250 0.000 2.077 196 E HA -0.204 4.147 4.350 0.001 0.000 0.193 196 E C 1.437 177.811 176.600 -0.377 0.000 0.989 196 E CA 1.753 58.055 56.400 -0.163 0.000 0.800 196 E CB 0.106 29.749 29.700 -0.094 0.000 0.746 196 E HN 0.404 nan 8.360 nan 0.000 0.452 197 S N -0.050 115.213 115.700 -0.728 0.000 2.359 197 S HA -0.172 4.299 4.470 0.001 0.000 0.224 197 S C 1.857 176.241 174.600 -0.360 0.000 1.035 197 S CA 1.353 59.011 58.200 -0.903 0.000 1.018 197 S CB -0.120 62.701 63.200 -0.631 0.000 0.876 197 S HN 0.166 nan 8.310 nan 0.000 0.448 198 K N 0.483 120.775 120.400 -0.181 0.000 2.155 198 K HA 0.091 4.412 4.320 0.001 0.000 0.203 198 K C 2.169 178.791 176.600 0.036 0.000 1.052 198 K CA 0.983 57.269 56.287 -0.002 0.000 0.948 198 K CB -0.485 32.042 32.500 0.046 0.000 0.728 198 K HN 0.491 nan 8.250 nan 0.000 0.448 199 M N 0.349 119.934 119.600 -0.025 0.000 2.099 199 M HA -0.150 4.331 4.480 0.001 0.000 0.262 199 M C 2.246 178.561 176.300 0.026 0.000 1.067 199 M CA 1.284 56.605 55.300 0.035 0.000 1.124 199 M CB -0.318 32.466 32.600 0.306 0.000 1.353 199 M HN -0.178 nan 8.290 nan 0.000 0.410 200 V N 0.233 120.028 119.914 -0.199 0.000 2.343 200 V HA -0.247 3.874 4.120 0.001 0.000 0.247 200 V C 2.256 178.273 176.094 -0.129 0.000 1.051 200 V CA 2.188 64.221 62.300 -0.445 0.000 1.036 200 V CB -0.773 30.806 31.823 -0.407 0.000 0.654 200 V HN 0.469 nan 8.190 nan 0.000 0.451 201 E N 0.454 120.566 120.200 -0.146 0.000 2.051 201 E HA -0.208 4.142 4.350 0.001 0.000 0.192 201 E C 1.766 178.192 176.600 -0.290 0.000 0.991 201 E CA 2.009 58.260 56.400 -0.249 0.000 0.799 201 E CB -0.317 29.132 29.700 -0.419 0.000 0.748 201 E HN 0.580 nan 8.360 nan 0.000 0.449 202 F N -0.774 119.148 119.950 -0.046 0.000 2.619 202 F HA 0.255 4.782 4.527 0.001 0.000 0.293 202 F C 1.658 177.428 175.800 -0.049 0.000 1.119 202 F CA 0.347 58.313 58.000 -0.057 0.000 1.445 202 F CB 0.329 39.263 39.000 -0.110 0.000 1.119 202 F HN -0.007 nan 8.300 nan 0.000 0.573 203 L N -2.025 119.298 121.223 0.167 0.000 2.638 203 L HA 0.217 4.558 4.340 0.001 0.000 0.232 203 L C -0.491 176.397 176.870 0.029 0.000 1.099 203 L CA -0.015 54.866 54.840 0.067 0.000 0.883 203 L CB 0.132 42.184 42.059 -0.012 0.000 1.136 203 L HN -0.153 nan 8.230 nan 0.000 0.492 204 F N 0.014 119.874 119.950 -0.149 0.000 2.470 204 F HA 0.318 4.846 4.527 0.001 0.000 0.329 204 F C 0.722 176.502 175.800 -0.034 0.000 1.072 204 F CA -1.464 56.446 58.000 -0.150 0.000 0.989 204 F CB 0.776 39.642 39.000 -0.223 0.000 1.193 204 F HN -0.031 nan 8.300 nan 0.000 0.481 205 D N 0.078 120.587 120.400 0.182 0.000 2.751 205 D HA -0.189 4.452 4.640 0.001 0.000 0.233 205 D C 1.323 177.670 176.300 0.079 0.000 1.149 205 D CA 1.357 55.444 54.000 0.144 0.000 0.682 205 D CB -1.152 39.762 40.800 0.191 0.000 1.068 205 D HN 0.746 nan 8.370 nan 0.000 0.429 206 T N -4.345 110.234 114.554 0.043 0.000 3.057 206 T HA 0.328 4.678 4.350 0.001 0.000 0.254 206 T C 1.757 176.469 174.700 0.018 0.000 1.094 206 T CA 1.056 63.172 62.100 0.027 0.000 1.088 206 T CB 0.706 69.583 68.868 0.016 0.000 0.934 206 T HN 0.625 nan 8.240 nan 0.000 0.497 207 G N 0.895 109.704 108.800 0.015 0.000 2.155 207 G HA2 -0.180 3.780 3.960 0.001 0.000 0.257 207 G HA3 -0.180 3.780 3.960 0.001 0.000 0.257 207 G C -0.205 174.695 174.900 0.000 0.000 0.983 207 G CA 0.360 45.467 45.100 0.012 0.000 0.676 207 G HN 0.556 nan 8.290 nan 0.000 0.528 208 L N -0.055 121.161 121.223 -0.012 0.000 2.331 208 L HA 0.658 4.998 4.340 0.001 0.000 0.268 208 L C 0.408 177.255 176.870 -0.038 0.000 1.015 208 L CA -1.595 53.233 54.840 -0.021 0.000 0.807 208 L CB 1.379 43.425 42.059 -0.023 0.000 1.293 208 L HN 0.159 nan 8.230 nan 0.000 0.451 209 N N 1.657 120.333 118.700 -0.040 0.000 2.521 209 N HA 0.344 5.085 4.740 0.001 0.000 0.236 209 N C -1.163 174.311 175.510 -0.060 0.000 1.067 209 N CA 0.063 53.084 53.050 -0.048 0.000 0.939 209 N CB -0.201 38.264 38.487 -0.037 0.000 1.201 209 N HN 0.395 nan 8.380 nan 0.000 0.511 210 I N 1.009 121.527 120.570 -0.086 0.000 2.493 210 I HA 0.364 4.535 4.170 0.001 0.000 0.298 210 I C 0.196 176.242 176.117 -0.118 0.000 0.998 210 I CA -0.875 60.365 61.300 -0.100 0.000 1.137 210 I CB 1.943 39.863 38.000 -0.132 0.000 1.310 210 I HN 0.380 nan 8.210 nan 0.000 0.445 211 E N 4.609 124.769 120.200 -0.066 0.000 2.248 211 E HA 0.388 4.739 4.350 0.001 0.000 0.267 211 E C -1.897 174.739 176.600 0.061 0.000 0.877 211 E CA -0.625 55.759 56.400 -0.026 0.000 0.759 211 E CB 2.221 31.945 29.700 0.040 0.000 1.182 211 E HN 0.387 nan 8.360 nan 0.000 0.418 212 F N 6.581 126.410 119.950 -0.202 0.000 2.434 212 F HA 0.378 4.906 4.527 0.001 0.000 0.355 212 F C -1.438 174.399 175.800 0.062 0.000 1.115 212 F CA -1.477 56.438 58.000 -0.141 0.000 1.010 212 F CB 0.214 38.909 39.000 -0.508 0.000 1.234 212 F HN 0.384 nan 8.300 nan 0.000 0.439 213 F N 3.270 123.446 119.950 0.377 0.000 2.450 213 F HA 0.979 5.507 4.527 0.001 0.000 0.328 213 F C 0.340 176.358 175.800 0.364 0.000 1.068 213 F CA -0.303 57.866 58.000 0.282 0.000 1.007 213 F CB 0.932 40.004 39.000 0.121 0.000 1.251 213 F HN 0.836 nan 8.300 nan 0.000 0.492 214 G N 1.641 110.688 108.800 0.412 0.000 2.297 214 G HA2 -0.191 3.769 3.960 0.001 0.000 0.209 214 G HA3 -0.191 3.769 3.960 0.001 0.000 0.209 214 G C -0.305 174.737 174.900 0.237 0.000 1.267 214 G CA -0.286 44.977 45.100 0.272 0.000 1.127 214 G HN 0.752 nan 8.290 nan 0.000 0.498 215 N N 1.233 120.053 118.700 0.201 0.000 2.412 215 N HA 0.276 5.016 4.740 0.001 0.000 0.184 215 N C 1.162 176.721 175.510 0.081 0.000 1.101 215 N CA 0.848 53.980 53.050 0.136 0.000 0.881 215 N CB 0.349 38.911 38.487 0.125 0.000 0.969 215 N HN 0.931 nan 8.380 nan 0.000 0.459 216 A N 1.183 124.057 122.820 0.090 0.000 2.366 216 A HA 0.447 4.768 4.320 0.001 0.000 0.249 216 A C 0.362 177.727 177.584 -0.364 0.000 1.084 216 A CA 0.048 52.021 52.037 -0.107 0.000 0.794 216 A CB 0.645 19.542 19.000 -0.170 0.000 1.034 216 A HN 0.163 nan 8.150 nan 0.000 0.491 217 R N -0.267 119.856 120.500 -0.627 0.000 2.725 217 R HA 0.248 4.589 4.340 0.001 0.000 0.277 217 R C 0.519 176.211 176.300 -1.014 0.000 0.987 217 R CA -0.638 54.978 56.100 -0.808 0.000 0.901 217 R CB 1.686 31.740 30.300 -0.409 0.000 1.207 217 R HN 0.988 nan 8.270 nan 0.000 0.463 218 E N 1.962 121.489 120.200 -1.122 0.000 2.118 218 E HA -0.227 4.124 4.350 0.001 0.000 0.195 218 E C 0.592 177.174 176.600 -0.030 0.000 0.992 218 E CA 1.613 57.700 56.400 -0.521 0.000 0.804 218 E CB 0.270 29.870 29.700 -0.166 0.000 0.741 218 E HN 0.360 nan 8.360 nan 0.000 0.458 219 K N -0.016 120.309 120.400 -0.126 0.000 2.280 219 K HA -0.152 4.168 4.320 0.001 0.000 0.202 219 K C 2.143 178.660 176.600 -0.138 0.000 1.047 219 K CA 1.124 57.379 56.287 -0.053 0.000 0.942 219 K CB -0.011 32.440 32.500 -0.083 0.000 0.739 219 K HN 0.276 nan 8.250 nan 0.000 0.457 220 Q N -0.225 119.337 119.800 -0.396 0.000 2.297 220 Q HA -0.045 4.296 4.340 0.001 0.000 0.204 220 Q C -0.044 175.510 176.000 -0.744 0.000 0.962 220 Q CA 0.604 55.924 55.803 -0.805 0.000 0.879 220 Q CB 0.086 27.845 28.738 -1.632 0.000 0.947 220 Q HN 0.217 nan 8.270 nan 0.000 0.462 221 F N 1.871 121.720 119.950 -0.169 0.000 2.605 221 F HA 0.114 4.642 4.527 0.001 0.000 0.352 221 F C 0.830 176.841 175.800 0.352 0.000 1.236 221 F CA -0.043 58.074 58.000 0.195 0.000 1.267 221 F CB 0.066 39.200 39.000 0.224 0.000 1.632 221 F HN -0.005 nan 8.300 nan 0.000 0.639 222 K N -1.038 119.530 120.400 0.280 0.000 2.438 222 K HA 0.131 4.451 4.320 0.001 0.000 0.205 222 K C 0.215 176.909 176.600 0.157 0.000 1.033 222 K CA -0.463 55.946 56.287 0.202 0.000 1.089 222 K CB 0.288 32.845 32.500 0.095 0.000 0.857 222 K HN 0.102 nan 8.250 nan 0.000 0.522 223 N N 2.646 121.481 118.700 0.225 0.000 2.420 223 N HA 0.102 4.843 4.740 0.001 0.000 0.262 223 N C -1.832 173.685 175.510 0.011 0.000 1.144 223 N CA -1.780 51.343 53.050 0.122 0.000 0.952 223 N CB 1.385 40.001 38.487 0.214 0.000 1.081 223 N HN -0.073 nan 8.380 nan 0.000 0.480 224 P HA -0.111 nan 4.420 nan 0.000 0.219 224 P C 0.646 177.830 177.300 -0.193 0.000 1.146 224 P CA 1.405 64.440 63.100 -0.109 0.000 0.808 224 P CB 0.336 31.981 31.700 -0.092 0.000 0.779 225 K N -1.776 118.395 120.400 -0.382 0.000 2.211 225 K HA -0.092 4.229 4.320 0.001 0.000 0.203 225 K C -0.003 176.242 176.600 -0.592 0.000 1.050 225 K CA 0.964 56.903 56.287 -0.580 0.000 0.945 225 K CB -0.234 31.707 32.500 -0.932 0.000 0.732 225 K HN 0.279 nan 8.250 nan 0.000 0.451 226 Y N 1.606 121.944 120.300 0.063 0.000 2.919 226 Y HA 0.268 4.819 4.550 0.001 0.000 0.341 226 Y C -2.355 173.624 175.900 0.132 0.000 1.045 226 Y CA -3.866 54.288 58.100 0.090 0.000 1.218 226 Y CB -0.056 38.469 38.460 0.108 0.000 1.137 226 Y HN -0.026 nan 8.280 nan 0.000 0.577 227 P HA 0.173 nan 4.420 nan 0.000 0.274 227 P C -0.438 176.957 177.300 0.159 0.000 1.231 227 P CA 0.015 63.127 63.100 0.020 0.000 0.790 227 P CB 1.492 33.172 31.700 -0.032 0.000 0.951 228 W N -0.150 121.186 121.300 0.061 0.000 3.066 228 W HA 0.344 5.005 4.660 0.001 0.000 0.330 228 W C -0.985 175.607 176.519 0.121 0.000 1.253 228 W CA -0.778 56.628 57.345 0.101 0.000 1.187 228 W CB 0.711 30.257 29.460 0.143 0.000 1.434 228 W HN 0.132 nan 8.180 nan 0.000 0.572 229 T N 0.413 115.213 114.554 0.410 0.000 3.085 229 T HA 0.078 4.429 4.350 0.001 0.000 0.241 229 T C -0.046 174.924 174.700 0.451 0.000 0.988 229 T CA 0.717 62.961 62.100 0.241 0.000 1.117 229 T CB 0.596 69.550 68.868 0.145 0.000 0.978 229 T HN 0.282 nan 8.240 nan 0.000 0.454 230 K N 1.156 121.856 120.400 0.500 0.000 2.345 230 K HA 0.713 5.033 4.320 0.001 0.000 0.255 230 K C -1.261 175.448 176.600 0.183 0.000 0.934 230 K CA -0.607 55.889 56.287 0.348 0.000 0.801 230 K CB 1.802 34.395 32.500 0.155 0.000 1.137 230 K HN 0.220 nan 8.250 nan 0.000 0.424 231 A N 4.366 127.143 122.820 -0.072 0.000 2.269 231 A HA 0.667 4.988 4.320 0.001 0.000 0.319 231 A C -2.348 174.849 177.584 -0.644 0.000 1.110 231 A CA -1.412 50.151 52.037 -0.789 0.000 0.847 231 A CB 0.213 18.749 19.000 -0.773 0.000 1.161 231 A HN 0.640 nan 8.150 nan 0.000 0.497 232 P HA 0.311 nan 4.420 nan 0.000 0.279 232 P C -0.738 176.224 177.300 -0.563 0.000 1.282 232 P CA -0.296 62.419 63.100 -0.643 0.000 0.788 232 P CB 0.483 31.755 31.700 -0.712 0.000 1.139 233 V N 0.773 120.462 119.914 -0.376 0.000 2.406 233 V HA 0.154 4.275 4.120 0.001 0.000 0.272 233 V C 0.138 176.076 176.094 -0.259 0.000 1.043 233 V CA -0.057 62.114 62.300 -0.215 0.000 0.915 233 V CB -0.718 31.051 31.823 -0.089 0.000 0.988 233 V HN 0.282 nan 8.190 nan 0.000 0.466 234 F N 3.887 123.806 119.950 -0.052 0.000 2.411 234 F HA 0.511 5.038 4.527 0.001 0.000 0.355 234 F C 0.966 176.786 175.800 0.033 0.000 1.117 234 F CA -0.237 57.748 58.000 -0.025 0.000 1.139 234 F CB 1.441 40.371 39.000 -0.117 0.000 1.120 234 F HN 0.577 nan 8.300 nan 0.000 0.493 235 T N 0.011 114.713 114.554 0.247 0.000 2.940 235 T HA 0.780 5.131 4.350 0.001 0.000 0.288 235 T C 0.366 175.203 174.700 0.227 0.000 1.045 235 T CA -0.918 61.298 62.100 0.193 0.000 1.018 235 T CB 1.514 70.470 68.868 0.147 0.000 1.151 235 T HN 0.665 nan 8.240 nan 0.000 0.529 236 G N 0.502 109.401 108.800 0.165 0.000 2.683 236 G HA2 0.432 4.393 3.960 0.001 0.000 0.260 236 G HA3 0.432 4.393 3.960 0.001 0.000 0.260 236 G C -0.163 174.866 174.900 0.214 0.000 1.238 236 G CA -1.017 44.180 45.100 0.161 0.000 0.934 236 G HN 1.054 nan 8.290 nan 0.000 0.534 237 K N -0.999 119.515 120.400 0.191 0.000 2.202 237 K HA 0.494 4.814 4.320 0.001 0.000 0.264 237 K C 0.063 176.767 176.600 0.173 0.000 1.010 237 K CA -0.376 56.046 56.287 0.225 0.000 0.940 237 K CB 1.304 33.912 32.500 0.179 0.000 0.983 237 K HN 0.556 nan 8.250 nan 0.000 0.475 238 I N -2.361 118.325 120.570 0.194 0.000 2.957 238 I HA 0.511 4.682 4.170 0.001 0.000 0.310 238 I C -2.703 173.490 176.117 0.126 0.000 1.063 238 I CA -3.201 58.163 61.300 0.107 0.000 1.033 238 I CB 1.696 39.704 38.000 0.014 0.000 1.230 238 I HN 0.406 nan 8.210 nan 0.000 0.447 239 P HA 0.289 nan 4.420 nan 0.000 0.271 239 P C 0.653 178.035 177.300 0.137 0.000 1.218 239 P CA -0.384 62.786 63.100 0.116 0.000 0.780 239 P CB 0.656 32.407 31.700 0.084 0.000 0.901 240 M N 1.755 121.468 119.600 0.188 0.000 2.108 240 M HA -0.258 4.223 4.480 0.001 0.000 0.257 240 M C 1.549 177.936 176.300 0.145 0.000 1.071 240 M CA 2.397 57.823 55.300 0.209 0.000 1.093 240 M CB -0.863 31.941 32.600 0.341 0.000 1.345 240 M HN 0.530 nan 8.290 nan 0.000 0.403 241 N N -0.463 118.318 118.700 0.134 0.000 2.571 241 N HA -0.101 4.640 4.740 0.001 0.000 0.189 241 N C 1.227 176.732 175.510 -0.008 0.000 1.154 241 N CA 0.553 53.624 53.050 0.035 0.000 0.907 241 N CB 0.071 38.571 38.487 0.021 0.000 0.977 241 N HN 0.347 nan 8.380 nan 0.000 0.449 242 M N -0.262 119.344 119.600 0.010 0.000 2.367 242 M HA 0.121 4.602 4.480 0.001 0.000 0.256 242 M C 1.561 177.837 176.300 -0.039 0.000 1.091 242 M CA 0.121 55.403 55.300 -0.030 0.000 1.049 242 M CB 0.178 32.757 32.600 -0.036 0.000 1.406 242 M HN 0.047 nan 8.290 nan 0.000 0.498 243 V N 0.701 120.629 119.914 0.025 0.000 2.252 243 V HA -0.281 3.840 4.120 0.001 0.000 0.249 243 V C 2.428 178.542 176.094 0.033 0.000 1.056 243 V CA 2.320 64.667 62.300 0.079 0.000 1.022 243 V CB -0.939 30.978 31.823 0.156 0.000 0.641 243 V HN 0.442 nan 8.190 nan 0.000 0.445 244 S N -1.164 114.540 115.700 0.007 0.000 2.402 244 S HA -0.218 4.252 4.470 0.001 0.000 0.229 244 S C 1.997 176.571 174.600 -0.043 0.000 1.021 244 S CA 1.557 59.753 58.200 -0.007 0.000 0.974 244 S CB -0.253 62.938 63.200 -0.015 0.000 0.800 244 S HN 0.748 nan 8.310 nan 0.000 0.484 245 E N 1.038 121.195 120.200 -0.072 0.000 2.072 245 E HA -0.192 4.158 4.350 0.001 0.000 0.191 245 E C 1.989 178.522 176.600 -0.112 0.000 0.985 245 E CA 1.054 57.400 56.400 -0.090 0.000 0.801 245 E CB -0.015 29.628 29.700 -0.095 0.000 0.750 245 E HN 0.182 nan 8.360 nan 0.000 0.452 246 K N 1.059 121.362 120.400 -0.162 0.000 2.057 246 K HA -0.108 4.213 4.320 0.001 0.000 0.206 246 K C 1.773 178.259 176.600 -0.190 0.000 1.050 246 K CA 1.608 57.728 56.287 -0.278 0.000 0.935 246 K CB -0.199 31.954 32.500 -0.579 0.000 0.715 246 K HN 0.063 nan 8.250 nan 0.000 0.439 247 N N 0.266 118.919 118.700 -0.078 0.000 2.149 247 N HA -0.107 4.634 4.740 0.001 0.000 0.188 247 N C 1.477 176.977 175.510 -0.017 0.000 1.019 247 N CA 1.432 54.489 53.050 0.011 0.000 0.857 247 N CB -0.420 38.094 38.487 0.044 0.000 0.997 247 N HN 0.147 nan 8.380 nan 0.000 0.426 248 S N 1.002 116.681 115.700 -0.034 0.000 2.500 248 S HA -0.089 4.382 4.470 0.001 0.000 0.239 248 S C 1.611 176.187 174.600 -0.039 0.000 0.989 248 S CA 0.617 58.799 58.200 -0.029 0.000 0.951 248 S CB -0.127 63.052 63.200 -0.034 0.000 0.759 248 S HN 0.461 nan 8.310 nan 0.000 0.523 249 Q N 0.321 120.089 119.800 -0.053 0.000 2.369 249 Q HA 0.193 4.533 4.340 0.001 0.000 0.206 249 Q C 0.710 176.685 176.000 -0.042 0.000 0.963 249 Q CA 0.582 56.353 55.803 -0.053 0.000 0.894 249 Q CB 0.012 28.708 28.738 -0.069 0.000 0.965 249 Q HN 0.537 nan 8.270 nan 0.000 0.475 250 A N -0.046 122.753 122.820 -0.035 0.000 2.299 250 A HA 0.328 4.648 4.320 0.001 0.000 0.332 250 A C 0.704 178.264 177.584 -0.041 0.000 1.131 250 A CA -0.625 51.391 52.037 -0.035 0.000 0.844 250 A CB 0.710 19.695 19.000 -0.024 0.000 1.251 250 A HN 0.035 nan 8.150 nan 0.000 0.486 251 I N 0.102 120.640 120.570 -0.053 0.000 2.202 251 I HA -0.043 4.128 4.170 0.001 0.000 0.242 251 I C 1.357 177.434 176.117 -0.067 0.000 1.091 251 I CA 2.157 63.417 61.300 -0.067 0.000 1.368 251 I CB -1.257 36.691 38.000 -0.087 0.000 1.058 251 I HN 0.678 nan 8.210 nan 0.000 0.410 252 A N -0.167 122.615 122.820 -0.063 0.000 2.515 252 A HA 0.835 5.156 4.320 0.001 0.000 0.296 252 A C -1.001 176.551 177.584 -0.053 0.000 1.094 252 A CA -0.180 51.817 52.037 -0.067 0.000 0.718 252 A CB 1.752 20.701 19.000 -0.084 0.000 1.307 252 A HN 0.173 nan 8.150 nan 0.000 0.408 253 A N 0.583 123.367 122.820 -0.060 0.000 2.374 253 A HA 0.655 4.976 4.320 0.001 0.000 0.305 253 A C -1.070 176.456 177.584 -0.097 0.000 1.053 253 A CA -0.439 51.565 52.037 -0.055 0.000 0.726 253 A CB 0.987 19.963 19.000 -0.041 0.000 1.229 253 A HN 1.593 nan 8.150 nan 0.000 0.431 254 L N 3.408 124.577 121.223 -0.089 0.000 2.326 254 L HA 0.543 4.884 4.340 0.001 0.000 0.278 254 L C -0.778 175.995 176.870 -0.161 0.000 1.092 254 L CA -0.146 54.597 54.840 -0.162 0.000 0.810 254 L CB 0.631 42.569 42.059 -0.202 0.000 1.153 254 L HN 0.536 nan 8.230 nan 0.000 0.439 255 I N 7.062 127.447 120.570 -0.309 0.000 2.355 255 I HA 0.407 4.578 4.170 0.001 0.000 0.288 255 I C -0.025 175.754 176.117 -0.563 0.000 0.999 255 I CA -0.257 60.796 61.300 -0.412 0.000 1.163 255 I CB 0.799 38.516 38.000 -0.471 0.000 1.316 255 I HN 0.634 nan 8.210 nan 0.000 0.454 256 I N 2.483 122.750 120.570 -0.505 0.000 3.174 256 I HA 1.051 5.222 4.170 0.001 0.000 0.313 256 I C -0.051 175.842 176.117 -0.373 0.000 1.155 256 I CA -0.806 60.226 61.300 -0.446 0.000 0.977 256 I CB 2.593 40.412 38.000 -0.301 0.000 1.248 256 I HN 0.501 nan 8.210 nan 0.000 0.453 257 G N 0.515 109.272 108.800 -0.071 0.000 2.645 257 G HA2 0.472 4.433 3.960 0.001 0.000 0.292 257 G HA3 0.472 4.433 3.960 0.001 0.000 0.292 257 G C -1.987 172.941 174.900 0.047 0.000 1.415 257 G CA -0.559 44.639 45.100 0.163 0.000 0.785 257 G HN 0.594 nan 8.290 nan 0.000 0.483 258 D N -0.171 120.103 120.400 -0.210 0.000 2.360 258 D HA 0.186 4.827 4.640 0.001 0.000 0.242 258 D C 1.472 177.686 176.300 -0.144 0.000 1.184 258 D CA -0.388 53.413 54.000 -0.332 0.000 0.930 258 D CB 1.718 42.088 40.800 -0.718 0.000 1.161 258 D HN 0.471 nan 8.370 nan 0.000 0.447 259 K N 0.759 121.100 120.400 -0.097 0.000 2.074 259 K HA -0.207 4.114 4.320 0.001 0.000 0.209 259 K C 0.846 177.460 176.600 0.023 0.000 1.048 259 K CA 1.487 57.768 56.287 -0.010 0.000 0.926 259 K CB -0.083 32.410 32.500 -0.012 0.000 0.713 259 K HN 0.333 nan 8.250 nan 0.000 0.444 260 N N -0.793 117.900 118.700 -0.012 0.000 2.521 260 N HA -0.077 4.663 4.740 0.001 0.000 0.188 260 N C 0.604 176.262 175.510 0.246 0.000 1.146 260 N CA 0.061 53.165 53.050 0.090 0.000 0.893 260 N CB 0.166 38.706 38.487 0.088 0.000 0.975 260 N HN 0.191 nan 8.380 nan 0.000 0.451 261 Y N 0.736 121.021 120.300 -0.024 0.000 2.503 261 Y HA 0.163 4.713 4.550 0.001 0.000 0.278 261 Y C 0.525 176.380 175.900 -0.074 0.000 1.111 261 Y CA -0.355 57.739 58.100 -0.010 0.000 1.270 261 Y CB -0.422 38.083 38.460 0.076 0.000 1.063 261 Y HN -0.034 nan 8.280 nan 0.000 0.548 262 N N 2.406 121.175 118.700 0.115 0.000 2.359 262 N HA -0.089 4.652 4.740 0.001 0.000 0.261 262 N C -0.064 175.395 175.510 -0.085 0.000 1.267 262 N CA 0.824 53.849 53.050 -0.041 0.000 0.864 262 N CB -0.051 38.473 38.487 0.061 0.000 1.063 262 N HN 0.171 nan 8.380 nan 0.000 0.474 263 D N -0.014 120.260 120.400 -0.208 0.000 2.751 263 D HA -0.216 4.425 4.640 0.001 0.000 0.233 263 D C 0.491 176.736 176.300 -0.092 0.000 1.149 263 D CA 0.939 54.855 54.000 -0.139 0.000 0.682 263 D CB -0.665 40.096 40.800 -0.066 0.000 1.068 263 D HN 0.683 nan 8.370 nan 0.000 0.429 264 N N -1.458 117.191 118.700 -0.084 0.000 3.137 264 N HA 0.063 4.804 4.740 0.001 0.000 0.265 264 N C -0.612 174.920 175.510 0.037 0.000 0.926 264 N CA 0.160 53.230 53.050 0.033 0.000 1.169 264 N CB 0.099 38.718 38.487 0.220 0.000 1.394 264 N HN -0.029 nan 8.380 nan 0.000 1.009 265 F N 1.832 121.673 119.950 -0.181 0.000 2.385 265 F HA 0.500 5.027 4.527 0.001 0.000 0.336 265 F C 0.318 176.015 175.800 -0.171 0.000 1.100 265 F CA -0.564 57.309 58.000 -0.212 0.000 1.116 265 F CB 0.911 39.580 39.000 -0.552 0.000 1.166 265 F HN 0.020 nan 8.300 nan 0.000 0.511 266 I N 2.743 123.376 120.570 0.106 0.000 2.362 266 I HA 0.233 4.403 4.170 0.001 0.000 0.289 266 I C 0.188 176.405 176.117 0.167 0.000 0.994 266 I CA -0.455 60.916 61.300 0.119 0.000 1.158 266 I CB 1.267 39.325 38.000 0.095 0.000 1.315 266 I HN 0.577 nan 8.210 nan 0.000 0.451 267 T N 2.881 117.536 114.554 0.168 0.000 2.927 267 T HA 0.342 4.692 4.350 0.001 0.000 0.281 267 T C 1.083 175.832 174.700 0.082 0.000 0.998 267 T CA -0.720 61.458 62.100 0.130 0.000 1.019 267 T CB 1.788 70.726 68.868 0.118 0.000 1.061 267 T HN 0.346 nan 8.240 nan 0.000 0.518 268 L N 0.932 122.225 121.223 0.117 0.000 2.127 268 L HA -0.075 4.266 4.340 0.001 0.000 0.211 268 L C 2.871 179.756 176.870 0.024 0.000 1.089 268 L CA 1.907 56.812 54.840 0.109 0.000 0.757 268 L CB -0.912 41.184 42.059 0.061 0.000 0.899 268 L HN 0.867 nan 8.230 nan 0.000 0.434 269 R N -1.639 118.838 120.500 -0.039 0.000 2.159 269 R HA -0.124 4.216 4.340 0.001 0.000 0.237 269 R C 1.766 177.966 176.300 -0.166 0.000 1.131 269 R CA 1.708 57.742 56.100 -0.109 0.000 0.982 269 R CB -1.240 28.957 30.300 -0.170 0.000 0.868 269 R HN 0.283 nan 8.270 nan 0.000 0.453 270 V N 0.466 120.228 119.914 -0.254 0.000 2.343 270 V HA -0.210 3.910 4.120 0.001 0.000 0.247 270 V C 1.868 177.677 176.094 -0.475 0.000 1.051 270 V CA 2.022 64.058 62.300 -0.439 0.000 1.036 270 V CB -0.662 30.778 31.823 -0.638 0.000 0.654 270 V HN 0.454 nan 8.190 nan 0.000 0.451 271 W N 0.112 121.338 121.300 -0.123 0.000 2.453 271 W HA 0.003 4.664 4.660 0.001 0.000 0.289 271 W C 2.455 178.912 176.519 -0.104 0.000 1.215 271 W CA 0.608 57.855 57.345 -0.162 0.000 1.297 271 W CB -0.267 29.028 29.460 -0.276 0.000 1.113 271 W HN 0.194 nan 8.180 nan 0.000 0.551 272 E N -0.131 120.124 120.200 0.090 0.000 2.106 272 E HA -0.150 4.201 4.350 0.001 0.000 0.192 272 E C 1.935 178.561 176.600 0.042 0.000 0.984 272 E CA 1.770 58.209 56.400 0.064 0.000 0.806 272 E CB -0.291 29.424 29.700 0.026 0.000 0.750 272 E HN 0.174 nan 8.360 nan 0.000 0.458 273 T N 0.818 115.363 114.554 -0.014 0.000 2.851 273 T HA -0.066 4.285 4.350 0.001 0.000 0.262 273 T C 1.822 176.529 174.700 0.011 0.000 1.043 273 T CA 0.654 62.737 62.100 -0.027 0.000 1.140 273 T CB -0.076 68.735 68.868 -0.096 0.000 0.872 273 T HN 0.109 nan 8.240 nan 0.000 0.446 274 M N 0.954 120.551 119.600 -0.004 0.000 2.213 274 M HA -0.024 4.456 4.480 0.001 0.000 0.263 274 M C 2.232 178.661 176.300 0.214 0.000 1.062 274 M CA 1.243 56.576 55.300 0.054 0.000 1.105 274 M CB -0.169 32.420 32.600 -0.018 0.000 1.385 274 M HN 0.303 nan 8.290 nan 0.000 0.417 275 A N -0.413 122.527 122.820 0.200 0.000 2.169 275 A HA 0.039 4.360 4.320 0.001 0.000 0.212 275 A C 1.279 178.917 177.584 0.091 0.000 1.153 275 A CA 0.685 52.841 52.037 0.199 0.000 0.756 275 A CB -0.511 18.726 19.000 0.395 0.000 0.813 275 A HN 0.581 nan 8.150 nan 0.000 0.471 276 S N -0.789 114.986 115.700 0.126 0.000 2.661 276 S HA 0.261 4.731 4.470 0.001 0.000 0.265 276 S C 0.385 175.095 174.600 0.183 0.000 1.225 276 S CA 0.325 58.578 58.200 0.089 0.000 0.986 276 S CB 0.883 64.111 63.200 0.047 0.000 1.008 276 S HN 0.207 nan 8.310 nan 0.000 0.565 277 D N -0.190 120.268 120.400 0.096 0.000 2.328 277 D HA 0.352 4.992 4.640 0.001 0.000 0.221 277 D C 0.257 176.578 176.300 0.036 0.000 1.072 277 D CA 0.084 54.141 54.000 0.096 0.000 0.850 277 D CB -0.134 40.692 40.800 0.043 0.000 0.922 277 D HN 0.761 nan 8.370 nan 0.000 0.516 278 A N 0.078 122.914 122.820 0.027 0.000 2.301 278 A HA 0.532 4.852 4.320 0.001 0.000 0.312 278 A C -0.115 177.460 177.584 -0.015 0.000 1.182 278 A CA -0.637 51.395 52.037 -0.008 0.000 0.826 278 A CB 1.173 20.166 19.000 -0.011 0.000 1.134 278 A HN 0.039 nan 8.150 nan 0.000 0.501 279 V N 3.881 123.770 119.914 -0.042 0.000 2.585 279 V HA 0.051 4.172 4.120 0.001 0.000 0.296 279 V C 0.734 176.814 176.094 -0.023 0.000 1.035 279 V CA 0.239 62.516 62.300 -0.038 0.000 1.084 279 V CB 0.810 32.567 31.823 -0.110 0.000 0.953 279 V HN 0.941 nan 8.190 nan 0.000 0.483 280 M N 6.867 126.492 119.600 0.043 0.000 2.146 280 M HA 0.409 4.890 4.480 0.001 0.000 0.352 280 M C -1.227 175.064 176.300 -0.015 0.000 1.343 280 M CA -0.045 55.246 55.300 -0.016 0.000 1.115 280 M CB 0.235 32.798 32.600 -0.061 0.000 1.657 280 M HN 0.509 nan 8.290 nan 0.000 0.471 281 L N 7.323 128.468 121.223 -0.131 0.000 2.325 281 L HA 0.545 4.886 4.340 0.001 0.000 0.281 281 L C -0.959 175.736 176.870 -0.292 0.000 1.004 281 L CA -0.650 54.077 54.840 -0.189 0.000 0.823 281 L CB 1.675 43.633 42.059 -0.168 0.000 1.236 281 L HN 0.743 nan 8.230 nan 0.000 0.415 282 I N 1.899 122.242 120.570 -0.378 0.000 2.404 282 I HA 0.204 4.374 4.170 0.001 0.000 0.293 282 I C -0.035 175.958 176.117 -0.207 0.000 0.992 282 I CA -0.656 60.417 61.300 -0.378 0.000 1.149 282 I CB 1.834 39.513 38.000 -0.535 0.000 1.315 282 I HN 0.483 nan 8.210 nan 0.000 0.446 283 D N 4.784 125.050 120.400 -0.222 0.000 2.412 283 D HA -0.077 4.564 4.640 0.001 0.000 0.257 283 D C 1.143 177.589 176.300 0.244 0.000 1.217 283 D CA 0.330 54.277 54.000 -0.089 0.000 0.897 283 D CB 0.981 41.680 40.800 -0.169 0.000 1.132 283 D HN 0.585 nan 8.370 nan 0.000 0.493 284 E N 3.461 123.853 120.200 0.322 0.000 2.108 284 E HA -0.304 4.046 4.350 0.001 0.000 0.203 284 E C 1.459 178.232 176.600 0.287 0.000 1.022 284 E CA 2.043 58.666 56.400 0.373 0.000 0.823 284 E CB -0.109 29.760 29.700 0.282 0.000 0.744 284 E HN 0.738 nan 8.360 nan 0.000 0.456 285 E N -1.512 118.837 120.200 0.248 0.000 2.209 285 E HA -0.195 4.156 4.350 0.001 0.000 0.196 285 E C 1.674 178.408 176.600 0.223 0.000 0.993 285 E CA 0.990 57.509 56.400 0.199 0.000 0.819 285 E CB -0.310 29.503 29.700 0.188 0.000 0.745 285 E HN 0.430 nan 8.360 nan 0.000 0.477 286 F N 0.826 120.848 119.950 0.121 0.000 2.259 286 F HA -0.054 4.473 4.527 0.001 0.000 0.298 286 F C 0.544 176.422 175.800 0.131 0.000 1.088 286 F CA 1.193 59.259 58.000 0.111 0.000 1.358 286 F CB 0.523 39.567 39.000 0.074 0.000 1.040 286 F HN -0.130 nan 8.300 nan 0.000 0.505 287 D N -0.559 119.974 120.400 0.223 0.000 2.714 287 D HA 0.100 4.741 4.640 0.001 0.000 0.264 287 D C 0.938 177.336 176.300 0.163 0.000 1.231 287 D CA 0.561 54.650 54.000 0.150 0.000 0.802 287 D CB 0.093 41.094 40.800 0.334 0.000 1.319 287 D HN 0.166 nan 8.370 nan 0.000 0.528 288 T N -0.793 113.793 114.554 0.052 0.000 2.833 288 T HA -0.137 4.214 4.350 0.001 0.000 0.269 288 T C 1.423 176.014 174.700 -0.182 0.000 1.054 288 T CA 0.736 62.814 62.100 -0.038 0.000 1.135 288 T CB 0.034 68.879 68.868 -0.039 0.000 0.869 288 T HN 0.050 nan 8.240 nan 0.000 0.466 289 K N 0.520 120.852 120.400 -0.114 0.000 2.444 289 K HA 0.080 4.400 4.320 0.001 0.000 0.193 289 K C 0.084 176.620 176.600 -0.107 0.000 1.024 289 K CA 0.175 56.372 56.287 -0.149 0.000 1.077 289 K CB -0.520 31.933 32.500 -0.078 0.000 0.833 289 K HN 0.738 nan 8.250 nan 0.000 0.517 290 H N -0.068 118.876 119.070 -0.209 0.000 2.756 290 H HA -0.153 4.404 4.556 0.001 0.000 0.315 290 H C 0.988 176.297 175.328 -0.030 0.000 1.210 290 H CA 0.035 55.950 56.048 -0.222 0.000 1.150 290 H CB -0.958 28.594 29.762 -0.349 0.000 1.463 290 H HN 0.198 nan 8.280 nan 0.000 0.427 291 R N 0.235 120.798 120.500 0.105 0.000 2.090 291 R HA -0.053 4.287 4.340 0.001 0.000 0.228 291 R C 2.226 178.555 176.300 0.048 0.000 1.110 291 R CA 1.636 57.768 56.100 0.054 0.000 0.973 291 R CB 0.063 30.372 30.300 0.014 0.000 0.869 291 R HN 0.432 nan 8.270 nan 0.000 0.440 292 I N 0.515 121.124 120.570 0.065 0.000 2.142 292 I HA -0.157 4.014 4.170 0.001 0.000 0.240 292 I C 0.929 176.997 176.117 -0.081 0.000 1.078 292 I CA 1.278 62.556 61.300 -0.038 0.000 1.343 292 I CB 0.088 38.041 38.000 -0.078 0.000 1.046 292 I HN 0.015 nan 8.210 nan 0.000 0.405 293 I N 0.458 121.012 120.570 -0.026 0.000 2.548 293 I HA 0.121 4.292 4.170 0.001 0.000 0.287 293 I C -0.765 175.381 176.117 0.049 0.000 1.103 293 I CA -0.586 60.642 61.300 -0.120 0.000 1.049 293 I CB 1.793 39.492 38.000 -0.501 0.000 1.232 293 I HN -0.035 nan 8.210 nan 0.000 0.429 294 N N 5.258 123.987 118.700 0.049 0.000 3.050 294 N HA 0.111 4.852 4.740 0.001 0.000 0.289 294 N C -1.248 174.343 175.510 0.135 0.000 1.209 294 N CA 0.384 53.499 53.050 0.109 0.000 1.154 294 N CB 0.036 38.570 38.487 0.079 0.000 1.444 294 N HN 0.485 nan 8.380 nan 0.000 0.529 295 D N 0.530 121.049 120.400 0.199 0.000 2.738 295 D HA 0.216 4.857 4.640 0.001 0.000 0.218 295 D C 0.266 176.764 176.300 0.329 0.000 1.345 295 D CA -0.486 53.673 54.000 0.264 0.000 0.943 295 D CB 1.442 42.460 40.800 0.364 0.000 1.514 295 D HN 0.226 nan 8.370 nan 0.000 0.585 296 A N 3.997 126.963 122.820 0.243 0.000 2.070 296 A HA -0.130 4.191 4.320 0.001 0.000 0.220 296 A C 1.848 179.564 177.584 0.220 0.000 1.159 296 A CA 0.967 53.144 52.037 0.235 0.000 0.656 296 A CB -0.167 18.949 19.000 0.194 0.000 0.800 296 A HN 0.627 nan 8.150 nan 0.000 0.453 297 R N -1.653 118.933 120.500 0.143 0.000 2.193 297 R HA -0.068 4.273 4.340 0.001 0.000 0.229 297 R C 0.823 177.021 176.300 -0.170 0.000 1.110 297 R CA 1.235 57.306 56.100 -0.048 0.000 0.988 297 R CB -0.331 29.861 30.300 -0.180 0.000 0.871 297 R HN 0.596 nan 8.270 nan 0.000 0.458 298 F N -1.240 118.679 119.950 -0.052 0.000 2.789 298 F HA 0.118 4.646 4.527 0.001 0.000 0.300 298 F C 0.113 175.660 175.800 -0.422 0.000 1.132 298 F CA 0.014 57.864 58.000 -0.250 0.000 1.404 298 F CB 0.222 39.000 39.000 -0.370 0.000 1.114 298 F HN -0.143 nan 8.300 nan 0.000 0.584 299 Y N -0.299 120.005 120.300 0.006 0.000 2.409 299 Y HA 0.554 5.104 4.550 0.001 0.000 0.339 299 Y C -0.006 175.907 175.900 0.021 0.000 1.033 299 Y CA -2.071 56.016 58.100 -0.021 0.000 1.094 299 Y CB 1.521 39.932 38.460 -0.081 0.000 1.210 299 Y HN -0.289 nan 8.280 nan 0.000 0.456 300 V N -0.493 119.519 119.914 0.164 0.000 2.709 300 V HA 0.505 4.626 4.120 0.001 0.000 0.308 300 V C -0.233 176.033 176.094 0.286 0.000 1.062 300 V CA -0.835 61.577 62.300 0.187 0.000 0.901 300 V CB 2.112 34.028 31.823 0.155 0.000 1.003 300 V HN 0.885 nan 8.190 nan 0.000 0.425 301 N N 2.589 121.449 118.700 0.268 0.000 2.402 301 N HA 0.060 4.801 4.740 0.001 0.000 0.174 301 N C 0.085 175.741 175.510 0.244 0.000 1.027 301 N CA 1.290 54.494 53.050 0.257 0.000 0.891 301 N CB 0.321 38.901 38.487 0.154 0.000 1.016 301 N HN 0.989 nan 8.380 nan 0.000 0.439 302 N N -1.242 117.559 118.700 0.167 0.000 3.277 302 N HA 0.123 4.863 4.740 0.001 0.000 0.278 302 N C 0.237 175.648 175.510 -0.164 0.000 1.544 302 N CA -0.696 52.258 53.050 -0.159 0.000 0.869 302 N CB 1.179 39.599 38.487 -0.111 0.000 1.584 302 N HN -0.322 nan 8.380 nan 0.000 0.564 303 R N -0.649 119.661 120.500 -0.317 0.000 2.091 303 R HA -0.065 4.276 4.340 0.001 0.000 0.238 303 R C 1.624 177.914 176.300 -0.015 0.000 1.136 303 R CA 1.992 58.002 56.100 -0.151 0.000 0.959 303 R CB -0.763 29.448 30.300 -0.149 0.000 0.856 303 R HN 0.667 nan 8.270 nan 0.000 0.437 304 A N 1.170 123.979 122.820 -0.018 0.000 1.883 304 A HA -0.201 4.120 4.320 0.001 0.000 0.217 304 A C 1.894 179.499 177.584 0.035 0.000 1.186 304 A CA 1.753 53.797 52.037 0.011 0.000 0.624 304 A CB -0.448 18.556 19.000 0.007 0.000 0.822 304 A HN 0.534 nan 8.150 nan 0.000 0.444 305 E N -0.381 119.852 120.200 0.056 0.000 2.150 305 E HA -0.116 4.235 4.350 0.001 0.000 0.193 305 E C 1.979 178.626 176.600 0.079 0.000 0.985 305 E CA 0.715 57.158 56.400 0.072 0.000 0.814 305 E CB -0.260 29.499 29.700 0.099 0.000 0.752 305 E HN 0.523 nan 8.360 nan 0.000 0.466 306 L N 1.531 122.827 121.223 0.122 0.000 2.017 306 L HA -0.184 4.157 4.340 0.001 0.000 0.208 306 L C 2.167 179.067 176.870 0.050 0.000 1.073 306 L CA 1.628 56.535 54.840 0.113 0.000 0.745 306 L CB -0.567 41.628 42.059 0.227 0.000 0.894 306 L HN 0.160 nan 8.230 nan 0.000 0.432 307 I N 0.262 120.860 120.570 0.046 0.000 2.127 307 I HA -0.342 3.828 4.170 0.001 0.000 0.241 307 I C 2.250 178.377 176.117 0.017 0.000 1.075 307 I CA 1.672 62.987 61.300 0.025 0.000 1.334 307 I CB -0.506 37.509 38.000 0.025 0.000 1.040 307 I HN 0.253 nan 8.210 nan 0.000 0.405 308 D N 0.358 120.771 120.400 0.022 0.000 2.123 308 D HA -0.201 4.440 4.640 0.001 0.000 0.196 308 D C 2.248 178.549 176.300 0.002 0.000 0.992 308 D CA 1.150 55.161 54.000 0.018 0.000 0.833 308 D CB -0.239 40.574 40.800 0.021 0.000 0.954 308 D HN 0.071 nan 8.370 nan 0.000 0.455 309 R N 0.455 120.952 120.500 -0.006 0.000 2.081 309 R HA -0.059 4.282 4.340 0.001 0.000 0.235 309 R C 2.114 178.377 176.300 -0.062 0.000 1.131 309 R CA 0.729 56.807 56.100 -0.037 0.000 0.960 309 R CB -0.638 29.638 30.300 -0.041 0.000 0.856 309 R HN 0.050 nan 8.270 nan 0.000 0.436 310 V N 0.782 120.664 119.914 -0.053 0.000 2.427 310 V HA -0.201 3.920 4.120 0.001 0.000 0.248 310 V C 1.597 177.627 176.094 -0.107 0.000 1.051 310 V CA 2.148 64.400 62.300 -0.080 0.000 1.048 310 V CB -0.623 31.163 31.823 -0.062 0.000 0.666 310 V HN 0.452 nan 8.190 nan 0.000 0.456 311 N N -0.333 118.329 118.700 -0.065 0.000 2.142 311 N HA -0.165 4.576 4.740 0.001 0.000 0.186 311 N C 1.888 177.364 175.510 -0.057 0.000 1.023 311 N CA 1.040 54.057 53.050 -0.055 0.000 0.852 311 N CB -0.068 38.460 38.487 0.068 0.000 0.998 311 N HN 0.397 nan 8.380 nan 0.000 0.424 312 E N 0.848 121.032 120.200 -0.027 0.000 2.038 312 E HA -0.141 4.210 4.350 0.001 0.000 0.195 312 E C 1.998 178.552 176.600 -0.076 0.000 1.000 312 E CA 0.783 57.171 56.400 -0.020 0.000 0.803 312 E CB -0.345 29.337 29.700 -0.031 0.000 0.750 312 E HN 0.232 nan 8.360 nan 0.000 0.448 313 L N 1.416 122.568 121.223 -0.119 0.000 2.042 313 L HA -0.174 4.167 4.340 0.001 0.000 0.210 313 L C 2.145 178.911 176.870 -0.173 0.000 1.076 313 L CA 1.666 56.424 54.840 -0.138 0.000 0.749 313 L CB -0.784 41.190 42.059 -0.143 0.000 0.893 313 L HN 0.083 nan 8.230 nan 0.000 0.432 314 K N -1.388 118.841 120.400 -0.285 0.000 2.209 314 K HA -0.133 4.188 4.320 0.001 0.000 0.204 314 K C 1.412 177.731 176.600 -0.468 0.000 1.048 314 K CA 0.951 56.981 56.287 -0.429 0.000 0.940 314 K CB -0.076 32.021 32.500 -0.672 0.000 0.729 314 K HN 0.463 nan 8.250 nan 0.000 0.451 315 H N -1.617 117.434 119.070 -0.031 0.000 2.652 315 H HA 0.173 4.729 4.556 0.001 0.000 0.274 315 H C -0.102 175.210 175.328 -0.028 0.000 1.021 315 H CA 0.092 56.124 56.048 -0.026 0.000 1.187 315 H CB 0.977 30.726 29.762 -0.022 0.000 1.505 315 H HN -0.103 nan 8.280 nan 0.000 0.530 316 S N 0.728 116.441 115.700 0.021 0.000 2.652 316 S HA 0.148 4.618 4.470 0.001 0.000 0.252 316 S C 0.275 174.859 174.600 -0.027 0.000 1.219 316 S CA -0.634 57.568 58.200 0.004 0.000 1.151 316 S CB 0.887 64.085 63.200 -0.003 0.000 1.080 316 S HN 0.064 nan 8.310 nan 0.000 0.481 317 D N 2.823 123.212 120.400 -0.019 0.000 2.144 317 D HA -0.088 4.553 4.640 0.001 0.000 0.199 317 D C 1.853 178.135 176.300 -0.030 0.000 0.984 317 D CA 1.172 55.155 54.000 -0.028 0.000 0.834 317 D CB 0.260 41.050 40.800 -0.016 0.000 0.955 317 D HN 0.439 nan 8.370 nan 0.000 0.465 318 V N 0.600 120.501 119.914 -0.023 0.000 2.343 318 V HA -0.210 3.911 4.120 0.001 0.000 0.247 318 V C 2.393 178.465 176.094 -0.036 0.000 1.051 318 V CA 1.155 63.442 62.300 -0.022 0.000 1.036 318 V CB -0.368 31.447 31.823 -0.014 0.000 0.654 318 V HN 0.368 nan 8.190 nan 0.000 0.451 319 L N -0.323 120.872 121.223 -0.046 0.000 2.005 319 L HA -0.178 4.163 4.340 0.001 0.000 0.207 319 L C 2.782 179.593 176.870 -0.099 0.000 1.072 319 L CA 1.972 56.769 54.840 -0.072 0.000 0.744 319 L CB -0.425 41.587 42.059 -0.078 0.000 0.895 319 L HN 0.264 nan 8.230 nan 0.000 0.433 320 R N 0.129 120.572 120.500 -0.094 0.000 2.083 320 R HA -0.224 4.117 4.340 0.001 0.000 0.237 320 R C 2.289 178.535 176.300 -0.090 0.000 1.137 320 R CA 1.791 57.828 56.100 -0.106 0.000 0.951 320 R CB -0.040 30.206 30.300 -0.090 0.000 0.851 320 R HN 0.332 nan 8.270 nan 0.000 0.434 321 K N -0.100 120.262 120.400 -0.063 0.000 2.148 321 K HA -0.168 4.152 4.320 0.001 0.000 0.204 321 K C 2.026 178.599 176.600 -0.045 0.000 1.050 321 K CA 1.369 57.627 56.287 -0.048 0.000 0.942 321 K CB -0.029 32.455 32.500 -0.028 0.000 0.724 321 K HN 0.325 nan 8.250 nan 0.000 0.446 322 E N 1.026 121.200 120.200 -0.044 0.000 2.047 322 E HA -0.172 4.178 4.350 0.001 0.000 0.191 322 E C 1.992 178.583 176.600 -0.014 0.000 0.987 322 E CA 1.019 57.404 56.400 -0.025 0.000 0.799 322 E CB 0.062 29.747 29.700 -0.025 0.000 0.752 322 E HN 0.203 nan 8.360 nan 0.000 0.449 323 M N 0.441 120.003 119.600 -0.063 0.000 2.117 323 M HA -0.168 4.313 4.480 0.001 0.000 0.262 323 M C 2.427 178.762 176.300 0.060 0.000 1.065 323 M CA 1.227 56.507 55.300 -0.034 0.000 1.114 323 M CB -0.211 32.165 32.600 -0.373 0.000 1.361 323 M HN 0.224 nan 8.290 nan 0.000 0.408 324 L N -0.506 120.663 121.223 -0.090 0.000 2.012 324 L HA -0.233 4.107 4.340 0.001 0.000 0.210 324 L C 2.846 179.495 176.870 -0.368 0.000 1.073 324 L CA 1.666 56.338 54.840 -0.279 0.000 0.748 324 L CB -0.682 41.225 42.059 -0.254 0.000 0.891 324 L HN 0.407 nan 8.230 nan 0.000 0.431 325 S N 0.185 115.803 115.700 -0.136 0.000 2.382 325 S HA -0.182 4.289 4.470 0.001 0.000 0.228 325 S C 1.945 176.549 174.600 0.007 0.000 1.027 325 S CA 1.154 59.333 58.200 -0.035 0.000 0.991 325 S CB -0.338 62.867 63.200 0.008 0.000 0.823 325 S HN 0.345 nan 8.310 nan 0.000 0.469 326 I N 2.154 122.748 120.570 0.040 0.000 2.252 326 I HA -0.218 3.953 4.170 0.001 0.000 0.245 326 I C 2.918 179.034 176.117 -0.002 0.000 1.102 326 I CA 1.654 62.992 61.300 0.065 0.000 1.385 326 I CB -0.479 37.622 38.000 0.170 0.000 1.064 326 I HN 0.602 nan 8.210 nan 0.000 0.414 327 Q N 0.379 120.159 119.800 -0.033 0.000 2.119 327 Q HA -0.221 4.120 4.340 0.001 0.000 0.201 327 Q C 1.854 177.885 176.000 0.051 0.000 0.972 327 Q CA 1.650 57.392 55.803 -0.102 0.000 0.847 327 Q CB -0.599 28.075 28.738 -0.107 0.000 0.903 327 Q HN 0.598 nan 8.270 nan 0.000 0.433 328 H N 0.189 119.274 119.070 0.025 0.000 2.428 328 H HA -0.062 4.495 4.556 0.001 0.000 0.296 328 H C 1.236 176.583 175.328 0.032 0.000 1.062 328 H CA 0.832 56.903 56.048 0.038 0.000 1.350 328 H CB 0.242 30.028 29.762 0.039 0.000 1.403 328 H HN 0.418 nan 8.280 nan 0.000 0.533 329 D N 0.435 120.923 120.400 0.146 0.000 2.084 329 D HA -0.143 4.498 4.640 0.001 0.000 0.194 329 D C 2.017 178.353 176.300 0.060 0.000 0.990 329 D CA 0.882 54.932 54.000 0.083 0.000 0.826 329 D CB 0.078 40.912 40.800 0.056 0.000 0.971 329 D HN 0.153 nan 8.370 nan 0.000 0.453 330 I N 0.550 121.143 120.570 0.039 0.000 2.208 330 I HA -0.200 3.970 4.170 0.001 0.000 0.245 330 I C 2.318 178.485 176.117 0.083 0.000 1.097 330 I CA 0.760 62.079 61.300 0.032 0.000 1.363 330 I CB -1.067 36.914 38.000 -0.033 0.000 1.051 330 I HN 0.216 nan 8.210 nan 0.000 0.413 331 L N 1.598 122.887 121.223 0.111 0.000 2.012 331 L HA -0.200 4.141 4.340 0.001 0.000 0.210 331 L C 2.140 179.019 176.870 0.015 0.000 1.073 331 L CA 1.909 56.824 54.840 0.125 0.000 0.748 331 L CB -1.119 41.031 42.059 0.151 0.000 0.891 331 L HN 0.225 nan 8.230 nan 0.000 0.431 332 N N -0.015 118.706 118.700 0.035 0.000 2.166 332 N HA -0.166 4.575 4.740 0.001 0.000 0.186 332 N C 1.727 177.234 175.510 -0.005 0.000 1.019 332 N CA 1.322 54.377 53.050 0.008 0.000 0.856 332 N CB -0.170 38.336 38.487 0.031 0.000 0.993 332 N HN 0.480 nan 8.380 nan 0.000 0.426 333 K N -0.009 120.400 120.400 0.015 0.000 2.097 333 K HA -0.004 4.317 4.320 0.001 0.000 0.205 333 K C 1.830 178.432 176.600 0.005 0.000 1.050 333 K CA 1.172 57.469 56.287 0.016 0.000 0.938 333 K CB -0.131 32.386 32.500 0.029 0.000 0.718 333 K HN 0.152 nan 8.250 nan 0.000 0.442 334 T N 0.994 115.541 114.554 -0.012 0.000 2.812 334 T HA -0.056 4.295 4.350 0.001 0.000 0.264 334 T C 1.753 176.385 174.700 -0.113 0.000 1.042 334 T CA 0.951 63.014 62.100 -0.061 0.000 1.140 334 T CB -0.049 68.742 68.868 -0.127 0.000 0.870 334 T HN 0.218 nan 8.240 nan 0.000 0.445 335 R N 1.080 121.474 120.500 -0.177 0.000 2.189 335 R HA 0.134 4.475 4.340 0.001 0.000 0.223 335 R C 2.524 178.810 176.300 -0.024 0.000 1.092 335 R CA 0.883 56.886 56.100 -0.163 0.000 0.989 335 R CB -0.275 29.885 30.300 -0.233 0.000 0.876 335 R HN 0.308 nan 8.270 nan 0.000 0.457 336 A N 1.137 123.946 122.820 -0.017 0.000 2.209 336 A HA -0.085 4.236 4.320 0.001 0.000 0.212 336 A C 1.165 178.756 177.584 0.012 0.000 1.158 336 A CA 0.918 52.957 52.037 0.002 0.000 0.742 336 A CB 0.037 19.041 19.000 0.006 0.000 0.790 336 A HN 0.153 nan 8.150 nan 0.000 0.472 337 K N -0.365 120.048 120.400 0.021 0.000 2.681 337 K HA 0.145 4.466 4.320 0.001 0.000 0.211 337 K C 1.221 177.819 176.600 -0.003 0.000 1.075 337 K CA -0.145 56.159 56.287 0.029 0.000 1.141 337 K CB 0.388 32.919 32.500 0.051 0.000 0.896 337 K HN 0.418 nan 8.250 nan 0.000 0.470 338 K N 1.442 121.804 120.400 -0.064 0.000 2.057 338 K HA -0.156 4.164 4.320 0.001 0.000 0.207 338 K C 1.925 178.489 176.600 -0.060 0.000 1.049 338 K CA 1.469 57.610 56.287 -0.243 0.000 0.931 338 K CB -0.009 32.409 32.500 -0.136 0.000 0.714 338 K HN 0.225 nan 8.250 nan 0.000 0.440 339 A N 1.416 124.234 122.820 -0.004 0.000 1.902 339 A HA -0.186 4.134 4.320 0.001 0.000 0.217 339 A C 1.805 179.418 177.584 0.048 0.000 1.181 339 A CA 1.700 53.751 52.037 0.024 0.000 0.623 339 A CB -0.425 18.586 19.000 0.017 0.000 0.818 339 A HN 0.497 nan 8.150 nan 0.000 0.443 340 E N -1.857 118.380 120.200 0.061 0.000 2.106 340 E HA -0.217 4.134 4.350 0.001 0.000 0.192 340 E C 1.783 178.465 176.600 0.137 0.000 0.984 340 E CA 1.148 57.597 56.400 0.082 0.000 0.806 340 E CB -0.242 29.507 29.700 0.081 0.000 0.750 340 E HN 0.870 nan 8.360 nan 0.000 0.458 341 W N 2.221 123.485 121.300 -0.060 0.000 2.381 341 W HA -0.173 4.487 4.660 0.001 0.000 0.301 341 W C 2.072 178.657 176.519 0.110 0.000 1.205 341 W CA 1.533 58.872 57.345 -0.010 0.000 1.285 341 W CB 0.024 29.314 29.460 -0.283 0.000 1.133 341 W HN -0.015 nan 8.180 nan 0.000 0.521 342 Q N -0.180 119.708 119.800 0.147 0.000 2.084 342 Q HA -0.225 4.115 4.340 0.001 0.000 0.202 342 Q C 1.775 177.750 176.000 -0.041 0.000 0.978 342 Q CA 1.805 57.613 55.803 0.009 0.000 0.844 342 Q CB -0.441 28.340 28.738 0.071 0.000 0.898 342 Q HN 0.238 nan 8.270 nan 0.000 0.426 343 D N 0.449 120.843 120.400 -0.010 0.000 2.097 343 D HA -0.132 4.509 4.640 0.001 0.000 0.195 343 D C 1.788 178.043 176.300 -0.075 0.000 0.989 343 D CA 1.388 55.368 54.000 -0.034 0.000 0.827 343 D CB -0.240 40.556 40.800 -0.006 0.000 0.966 343 D HN 0.253 nan 8.370 nan 0.000 0.456 344 A N 0.278 123.083 122.820 -0.026 0.000 1.972 344 A HA -0.175 4.145 4.320 0.001 0.000 0.219 344 A C 2.075 179.487 177.584 -0.286 0.000 1.169 344 A CA 0.944 52.973 52.037 -0.013 0.000 0.635 344 A CB -0.896 18.226 19.000 0.203 0.000 0.810 344 A HN 0.243 nan 8.150 nan 0.000 0.446 345 F N 0.675 120.230 119.950 -0.658 0.000 2.146 345 F HA -0.085 4.442 4.527 0.001 0.000 0.298 345 F C 2.106 177.512 175.800 -0.656 0.000 1.096 345 F CA 1.954 59.256 58.000 -1.163 0.000 1.275 345 F CB -0.173 38.129 39.000 -1.164 0.000 1.008 345 F HN 0.120 nan 8.300 nan 0.000 0.480 346 K N 0.238 120.388 120.400 -0.416 0.000 2.057 346 K HA -0.179 4.142 4.320 0.001 0.000 0.207 346 K C 2.058 178.423 176.600 -0.392 0.000 1.049 346 K CA 1.705 57.771 56.287 -0.369 0.000 0.931 346 K CB -0.193 32.205 32.500 -0.170 0.000 0.714 346 K HN 0.249 nan 8.250 nan 0.000 0.440 347 K N 0.436 120.650 120.400 -0.309 0.000 2.097 347 K HA -0.076 4.244 4.320 0.001 0.000 0.205 347 K C 2.160 178.591 176.600 -0.282 0.000 1.050 347 K CA 1.126 57.275 56.287 -0.231 0.000 0.938 347 K CB -0.099 32.316 32.500 -0.141 0.000 0.718 347 K HN 0.122 nan 8.250 nan 0.000 0.442 348 A N 1.753 124.314 122.820 -0.432 0.000 2.019 348 A HA -0.098 4.223 4.320 0.001 0.000 0.219 348 A C 1.839 179.177 177.584 -0.409 0.000 1.164 348 A CA 1.070 52.861 52.037 -0.410 0.000 0.644 348 A CB -0.636 18.018 19.000 -0.576 0.000 0.805 348 A HN 0.472 nan 8.150 nan 0.000 0.449 349 I N -5.006 115.172 120.570 -0.654 0.000 3.874 349 I HA 0.254 4.425 4.170 0.001 0.000 0.331 349 I C -0.894 174.909 176.117 -0.522 0.000 1.489 349 I CA -0.317 60.491 61.300 -0.819 0.000 1.187 349 I CB -0.124 37.208 38.000 -1.114 0.000 1.150 349 I HN -0.041 nan 8.210 nan 0.000 0.412 350 D N 1.728 121.988 120.400 -0.233 0.000 2.699 350 D HA -0.148 4.493 4.640 0.001 0.000 0.239 350 D C -0.248 175.974 176.300 -0.130 0.000 1.136 350 D CA 0.860 54.795 54.000 -0.108 0.000 0.668 350 D CB -1.124 39.695 40.800 0.031 0.000 1.060 350 D HN 0.492 nan 8.370 nan 0.000 0.429 351 L N 0.000 121.119 121.223 -0.173 0.000 2.949 351 L HA 0.000 4.341 4.340 0.001 0.000 0.249 351 L CA 0.000 54.760 54.840 -0.133 0.000 0.813 351 L CB 0.000 41.964 42.059 -0.159 0.000 0.961 351 L HN 0.000 nan 8.230 nan 0.000 0.502