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 2g8a_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLEQPYLDLA KKVLDEGHFK PDRTHTGTYS IFGHQMRFDL SKGFPLLTTK DATA SEQUENCE KVPFGLIKSE LLWFLHGDTN IRFLLQHRNH IWDEWAFEKW VKSDEYHGPD DATA SEQUENCE MTDFGHRSQK DPEFAAVYHE EMAKFDDRVL HDDAFAAKYG DLGLVYGSQW DATA SEQUENCE RAWHTSKGDT IDQLGDVIEQ IKTHPYSRRL IVSAWNPEDV PTMALPPCHT DATA SEQUENCE LYQFYVNDGK LSLQLYQRSA DIFLGVPFNI ASYALLTHLV AHECGLEVGE DATA SEQUENCE FIHTFGDAHL MVNHLDQIKE QLSRTPRPAP TLQLNPDKHD IFDFDMKDIK DATA SEQUENCE LLNYDPYPAI KAPVAV 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 0.000 176.364 176.300 0.107 0.000 1.140 1 M CA 0.000 55.350 55.300 0.083 0.000 0.988 1 M CB 0.000 32.655 32.600 0.092 0.000 1.302 2 L N 1.664 122.968 121.223 0.135 0.000 2.341 2 L HA 0.045 4.385 4.340 0.001 0.000 0.214 2 L C 1.857 178.901 176.870 0.290 0.000 1.115 2 L CA 1.361 56.321 54.840 0.199 0.000 0.820 2 L CB -0.208 41.967 42.059 0.193 0.000 0.944 2 L HN 0.780 nan 8.230 nan 0.000 0.452 3 E N -1.128 119.208 120.200 0.227 0.000 2.482 3 E HA -0.255 4.095 4.350 0.001 0.000 0.196 3 E C 1.733 178.523 176.600 0.317 0.000 1.047 3 E CA 0.188 56.768 56.400 0.299 0.000 0.869 3 E CB -0.125 29.688 29.700 0.189 0.000 0.836 3 E HN 0.391 nan 8.360 nan 0.000 0.520 4 Q N 1.847 121.765 119.800 0.197 0.000 2.118 4 Q HA -0.150 4.191 4.340 0.001 0.000 0.211 4 Q C -0.681 175.392 176.000 0.121 0.000 0.998 4 Q CA 2.307 58.185 55.803 0.126 0.000 0.872 4 Q CB -1.238 27.539 28.738 0.064 0.000 0.925 4 Q HN 0.334 nan 8.270 nan 0.000 0.414 5 P HA -0.136 nan 4.420 nan 0.000 0.222 5 P C 0.612 178.003 177.300 0.152 0.000 1.147 5 P CA 1.028 64.153 63.100 0.042 0.000 0.790 5 P CB -0.229 31.355 31.700 -0.193 0.000 0.780 6 Y N 0.585 121.013 120.300 0.212 0.000 2.153 6 Y HA -0.128 4.422 4.550 0.001 0.000 0.289 6 Y C 1.991 177.934 175.900 0.072 0.000 1.127 6 Y CA 1.415 59.630 58.100 0.191 0.000 1.131 6 Y CB -1.085 37.504 38.460 0.215 0.000 0.995 6 Y HN -0.242 nan 8.280 nan 0.000 0.505 7 L N 0.193 121.451 121.223 0.058 0.000 2.079 7 L HA -0.249 4.092 4.340 0.001 0.000 0.210 7 L C 2.030 178.818 176.870 -0.138 0.000 1.081 7 L CA 1.577 56.377 54.840 -0.068 0.000 0.752 7 L CB -0.648 41.446 42.059 0.057 0.000 0.896 7 L HN 0.253 nan 8.230 nan 0.000 0.433 8 D N 0.040 120.391 120.400 -0.082 0.000 2.144 8 D HA -0.177 4.464 4.640 0.001 0.000 0.200 8 D C 2.262 178.455 176.300 -0.178 0.000 0.978 8 D CA 0.880 54.825 54.000 -0.091 0.000 0.833 8 D CB -0.179 40.602 40.800 -0.033 0.000 0.961 8 D HN 0.267 nan 8.370 nan 0.000 0.470 9 L N 0.767 121.841 121.223 -0.249 0.000 2.043 9 L HA -0.241 4.099 4.340 0.001 0.000 0.212 9 L C 2.205 178.794 176.870 -0.469 0.000 1.075 9 L CA 1.682 56.238 54.840 -0.474 0.000 0.752 9 L CB -0.208 41.535 42.059 -0.528 0.000 0.891 9 L HN -0.027 nan 8.230 nan 0.000 0.432 10 A N 0.055 122.595 122.820 -0.466 0.000 1.898 10 A HA -0.213 4.108 4.320 0.001 0.000 0.216 10 A C 2.167 179.611 177.584 -0.233 0.000 1.181 10 A CA 1.682 53.507 52.037 -0.354 0.000 0.620 10 A CB -0.293 18.499 19.000 -0.347 0.000 0.819 10 A HN 0.501 nan 8.150 nan 0.000 0.442 11 K N 0.024 120.306 120.400 -0.197 0.000 2.025 11 K HA -0.122 4.198 4.320 0.001 0.000 0.207 11 K C 2.110 178.618 176.600 -0.153 0.000 1.049 11 K CA 1.438 57.638 56.287 -0.145 0.000 0.933 11 K CB -0.227 32.209 32.500 -0.108 0.000 0.714 11 K HN 0.399 nan 8.250 nan 0.000 0.438 12 K N 1.189 121.488 120.400 -0.168 0.000 2.089 12 K HA -0.200 4.121 4.320 0.001 0.000 0.210 12 K C 1.938 178.433 176.600 -0.173 0.000 1.048 12 K CA 1.622 57.813 56.287 -0.161 0.000 0.926 12 K CB -0.073 32.322 32.500 -0.175 0.000 0.714 12 K HN -0.014 nan 8.250 nan 0.000 0.448 13 V N 1.305 121.098 119.914 -0.202 0.000 2.548 13 V HA -0.192 3.928 4.120 0.001 0.000 0.249 13 V C 2.207 178.206 176.094 -0.159 0.000 1.055 13 V CA 1.168 63.371 62.300 -0.162 0.000 1.065 13 V CB -0.231 31.502 31.823 -0.150 0.000 0.681 13 V HN 0.324 nan 8.190 nan 0.000 0.462 14 L N 0.876 121.993 121.223 -0.176 0.000 2.027 14 L HA -0.117 4.224 4.340 0.001 0.000 0.206 14 L C 1.164 177.896 176.870 -0.229 0.000 1.074 14 L CA 1.852 56.561 54.840 -0.218 0.000 0.745 14 L CB -0.374 41.582 42.059 -0.172 0.000 0.898 14 L HN 0.618 nan 8.230 nan 0.000 0.433 15 D N -2.130 118.168 120.400 -0.169 0.000 3.068 15 D HA 0.165 4.806 4.640 0.001 0.000 0.327 15 D C 0.314 176.533 176.300 -0.135 0.000 1.361 15 D CA -0.136 53.776 54.000 -0.147 0.000 0.877 15 D CB 0.707 41.441 40.800 -0.110 0.000 1.088 15 D HN 0.180 nan 8.370 nan 0.000 0.489 16 E N -0.975 119.124 120.200 -0.170 0.000 1.837 16 E HA 0.088 4.438 4.350 0.001 0.000 0.194 16 E C 0.596 177.019 176.600 -0.296 0.000 0.926 16 E CA -0.193 56.093 56.400 -0.191 0.000 1.221 16 E CB 0.208 29.828 29.700 -0.133 0.000 3.585 16 E HN 0.322 nan 8.360 nan 0.000 0.813 17 G N 1.183 109.858 108.800 -0.208 0.000 2.442 17 G HA2 0.233 4.193 3.960 0.001 0.000 0.249 17 G HA3 0.233 4.193 3.960 0.001 0.000 0.249 17 G C -0.232 174.592 174.900 -0.126 0.000 1.263 17 G CA -0.155 44.860 45.100 -0.142 0.000 0.846 17 G HN 0.071 nan 8.290 nan 0.000 0.555 18 H N 0.534 119.711 119.070 0.178 0.000 2.499 18 H HA 0.225 4.782 4.556 0.001 0.000 0.352 18 H C -0.519 174.934 175.328 0.209 0.000 1.237 18 H CA -0.456 55.722 56.048 0.217 0.000 1.343 18 H CB 1.439 31.282 29.762 0.135 0.000 1.578 18 H HN 0.387 nan 8.280 nan 0.000 0.577 19 F N 1.324 121.381 119.950 0.177 0.000 2.456 19 F HA 0.212 4.740 4.527 0.001 0.000 0.358 19 F C 0.126 175.881 175.800 -0.076 0.000 1.095 19 F CA 0.100 58.014 58.000 -0.144 0.000 1.216 19 F CB 0.334 39.230 39.000 -0.173 0.000 1.125 19 F HN 0.256 nan 8.300 nan 0.000 0.549 20 K N 7.902 127.912 120.400 -0.649 0.000 2.426 20 K HA 0.459 4.780 4.320 0.001 0.000 0.254 20 K C -2.814 173.437 176.600 -0.582 0.000 0.936 20 K CA -2.261 53.812 56.287 -0.356 0.000 0.801 20 K CB 2.025 34.391 32.500 -0.224 0.000 1.139 20 K HN 0.297 nan 8.250 nan 0.000 0.424 21 P HA 0.060 nan 4.420 nan 0.000 0.275 21 P C -1.104 176.061 177.300 -0.225 0.000 1.228 21 P CA -0.174 62.835 63.100 -0.152 0.000 0.786 21 P CB 0.779 32.519 31.700 0.067 0.000 0.927 22 D N 1.924 122.167 120.400 -0.261 0.000 2.658 22 D HA 0.272 4.913 4.640 0.001 0.000 0.243 22 D C 0.978 177.079 176.300 -0.332 0.000 1.159 22 D CA -0.454 53.382 54.000 -0.274 0.000 1.084 22 D CB 0.796 41.417 40.800 -0.299 0.000 1.227 22 D HN 0.117 nan 8.370 nan 0.000 0.636 23 R N -0.445 119.889 120.500 -0.278 0.000 2.056 23 R HA 0.023 4.363 4.340 0.001 0.000 0.227 23 R C 0.902 176.970 176.300 -0.386 0.000 1.149 23 R CA 1.427 57.345 56.100 -0.303 0.000 0.937 23 R CB -0.860 29.366 30.300 -0.122 0.000 0.835 23 R HN 0.657 nan 8.270 nan 0.000 0.430 24 T N 0.699 115.149 114.554 -0.172 0.000 2.848 24 T HA 0.052 4.403 4.350 0.001 0.000 0.283 24 T C -0.169 174.506 174.700 -0.041 0.000 0.919 24 T CA -0.413 61.668 62.100 -0.032 0.000 1.071 24 T CB 0.074 68.928 68.868 -0.024 0.000 0.912 24 T HN 0.231 nan 8.240 nan 0.000 0.570 25 H N 2.658 121.736 119.070 0.014 0.000 4.787 25 H HA 0.114 4.670 4.556 0.001 0.000 0.172 25 H C 1.564 176.898 175.328 0.010 0.000 1.110 25 H CA 0.109 56.162 56.048 0.009 0.000 1.314 25 H CB -0.827 28.948 29.762 0.022 0.000 1.491 25 H HN 0.634 nan 8.280 nan 0.000 0.894 26 T N -0.470 114.104 114.554 0.034 0.000 2.904 26 T HA 0.091 4.441 4.350 0.001 0.000 0.267 26 T C 1.323 176.020 174.700 -0.004 0.000 1.059 26 T CA 0.800 62.901 62.100 0.002 0.000 1.137 26 T CB -0.215 68.614 68.868 -0.065 0.000 0.879 26 T HN 0.883 nan 8.240 nan 0.000 0.467 27 G N 1.341 110.083 108.800 -0.095 0.000 2.846 27 G HA2 0.034 3.994 3.960 0.001 0.000 0.660 27 G HA3 0.034 3.994 3.960 0.001 0.000 0.660 27 G C -0.134 174.463 174.900 -0.504 0.000 1.464 27 G CA -0.310 44.588 45.100 -0.337 0.000 0.891 27 G HN 1.064 nan 8.290 nan 0.000 0.552 28 T N -2.247 111.741 114.554 -0.943 0.000 2.827 28 T HA 0.589 4.940 4.350 0.001 0.000 0.328 28 T C -1.192 173.047 174.700 -0.767 0.000 1.598 28 T CA -0.823 60.920 62.100 -0.593 0.000 1.043 28 T CB 1.473 70.100 68.868 -0.403 0.000 1.447 28 T HN 1.319 nan 8.240 nan 0.000 0.491 29 Y N 1.327 121.526 120.300 -0.169 0.000 2.331 29 Y HA 0.688 5.238 4.550 0.001 0.000 0.338 29 Y C 0.789 176.656 175.900 -0.054 0.000 0.992 29 Y CA -0.300 57.738 58.100 -0.104 0.000 1.121 29 Y CB 1.996 40.429 38.460 -0.046 0.000 1.184 29 Y HN 0.971 nan 8.280 nan 0.000 0.469 30 S N 5.293 121.041 115.700 0.080 0.000 2.536 30 S HA 0.839 5.309 4.470 0.001 0.000 0.287 30 S C -0.953 173.700 174.600 0.089 0.000 1.101 30 S CA -0.674 57.578 58.200 0.087 0.000 0.950 30 S CB 0.625 63.858 63.200 0.055 0.000 1.056 30 S HN 0.673 nan 8.310 nan 0.000 0.481 31 I N 0.721 121.336 120.570 0.074 0.000 3.023 31 I HA 0.821 4.991 4.170 0.001 0.000 0.312 31 I C -1.468 174.766 176.117 0.196 0.000 1.056 31 I CA -1.373 59.987 61.300 0.100 0.000 1.033 31 I CB 1.941 39.945 38.000 0.008 0.000 1.233 31 I HN 0.699 nan 8.210 nan 0.000 0.462 32 F N 2.563 122.545 119.950 0.054 0.000 2.499 32 F HA 0.722 5.250 4.527 0.001 0.000 0.333 32 F C 0.184 176.036 175.800 0.086 0.000 1.138 32 F CA 0.055 58.099 58.000 0.072 0.000 0.945 32 F CB 1.357 40.402 39.000 0.075 0.000 1.181 32 F HN 0.989 nan 8.300 nan 0.000 0.435 33 G N 4.158 112.719 108.800 -0.398 0.000 3.269 33 G HA2 0.010 3.971 3.960 0.001 0.000 0.668 33 G HA3 0.010 3.971 3.960 0.001 0.000 0.668 33 G C -1.729 173.150 174.900 -0.036 0.000 1.100 33 G CA -0.289 44.611 45.100 -0.333 0.000 0.940 33 G HN 1.251 nan 8.290 nan 0.000 0.438 34 H N 0.625 119.654 119.070 -0.068 0.000 3.008 34 H HA 0.816 5.373 4.556 0.001 0.000 0.354 34 H C -0.654 174.718 175.328 0.073 0.000 1.252 34 H CA -0.281 55.751 56.048 -0.028 0.000 1.117 34 H CB 2.152 31.845 29.762 -0.114 0.000 1.857 34 H HN 0.776 nan 8.280 nan 0.000 0.547 35 Q N 3.810 123.330 119.800 -0.467 0.000 2.281 35 Q HA 0.434 4.775 4.340 0.001 0.000 0.263 35 Q C -1.811 174.050 176.000 -0.232 0.000 0.989 35 Q CA -0.734 54.963 55.803 -0.177 0.000 0.852 35 Q CB 1.567 30.193 28.738 -0.186 0.000 1.337 35 Q HN 0.673 nan 8.270 nan 0.000 0.418 36 M N 2.538 122.095 119.600 -0.071 0.000 2.664 36 M HA 0.663 5.143 4.480 0.001 0.000 0.314 36 M C -0.719 175.382 176.300 -0.331 0.000 1.200 36 M CA -0.828 54.352 55.300 -0.200 0.000 0.916 36 M CB 2.410 34.950 32.600 -0.099 0.000 1.717 36 M HN 0.452 nan 8.290 nan 0.000 0.470 37 R N 1.120 121.318 120.500 -0.502 0.000 2.599 37 R HA 0.715 5.055 4.340 0.001 0.000 0.295 37 R C -1.772 174.130 176.300 -0.663 0.000 0.963 37 R CA -0.510 55.326 56.100 -0.440 0.000 0.883 37 R CB 1.765 31.914 30.300 -0.251 0.000 1.171 37 R HN 0.482 nan 8.270 nan 0.000 0.450 38 F N 0.517 120.503 119.950 0.060 0.000 2.495 38 F HA 0.205 4.732 4.527 0.001 0.000 0.327 38 F C 0.285 176.146 175.800 0.102 0.000 1.103 38 F CA -0.984 57.082 58.000 0.110 0.000 0.949 38 F CB 1.663 40.775 39.000 0.186 0.000 1.142 38 F HN 0.355 nan 8.300 nan 0.000 0.457 39 D N 3.621 124.160 120.400 0.232 0.000 2.380 39 D HA 0.225 4.865 4.640 0.001 0.000 0.230 39 D C 0.587 177.002 176.300 0.191 0.000 1.154 39 D CA -0.002 54.099 54.000 0.168 0.000 0.859 39 D CB 1.021 41.886 40.800 0.109 0.000 1.045 39 D HN 0.571 nan 8.370 nan 0.000 0.495 40 L N 2.783 124.116 121.223 0.184 0.000 2.395 40 L HA -0.090 4.250 4.340 0.001 0.000 0.218 40 L C 2.316 179.299 176.870 0.188 0.000 1.130 40 L CA 0.645 55.602 54.840 0.194 0.000 0.826 40 L CB -0.246 41.883 42.059 0.117 0.000 0.941 40 L HN 0.399 nan 8.230 nan 0.000 0.451 41 S N -0.885 114.899 115.700 0.141 0.000 2.474 41 S HA -0.084 4.387 4.470 0.001 0.000 0.235 41 S C 1.646 176.322 174.600 0.127 0.000 0.997 41 S CA 0.534 58.812 58.200 0.129 0.000 0.949 41 S CB -0.117 63.142 63.200 0.098 0.000 0.766 41 S HN 0.267 nan 8.310 nan 0.000 0.517 42 K N 1.664 122.144 120.400 0.132 0.000 2.417 42 K HA 0.401 4.722 4.320 0.001 0.000 0.196 42 K C 0.977 177.655 176.600 0.130 0.000 1.023 42 K CA 0.568 56.925 56.287 0.118 0.000 1.122 42 K CB -0.009 32.556 32.500 0.109 0.000 0.850 42 K HN 0.579 nan 8.250 nan 0.000 0.521 43 G N 1.151 110.048 108.800 0.161 0.000 2.357 43 G HA2 -0.077 3.884 3.960 0.001 0.000 0.643 43 G HA3 -0.077 3.884 3.960 0.001 0.000 0.643 43 G C -1.798 173.228 174.900 0.211 0.000 1.358 43 G CA -1.112 44.086 45.100 0.164 0.000 0.986 43 G HN 0.067 nan 8.290 nan 0.000 0.620 44 F N 1.843 121.791 119.950 -0.002 0.000 2.420 44 F HA 0.683 5.211 4.527 0.001 0.000 0.342 44 F C -1.793 173.945 175.800 -0.104 0.000 1.113 44 F CA -2.570 55.402 58.000 -0.047 0.000 1.059 44 F CB 2.448 41.346 39.000 -0.169 0.000 1.128 44 F HN 0.182 nan 8.300 nan 0.000 0.475 45 P HA 0.022 nan 4.420 nan 0.000 0.262 45 P C -0.785 176.180 177.300 -0.558 0.000 1.647 45 P CA 0.210 62.978 63.100 -0.553 0.000 0.865 45 P CB -0.289 30.913 31.700 -0.831 0.000 1.834 46 L N 0.487 121.466 121.223 -0.407 0.000 2.290 46 L HA 0.186 4.526 4.340 0.001 0.000 0.284 46 L C -0.035 176.739 176.870 -0.160 0.000 1.078 46 L CA -0.437 54.185 54.840 -0.363 0.000 0.815 46 L CB 0.081 41.802 42.059 -0.563 0.000 1.162 46 L HN -0.004 nan 8.230 nan 0.000 0.435 47 L N 4.387 125.521 121.223 -0.149 0.000 2.490 47 L HA 0.108 4.448 4.340 0.001 0.000 0.274 47 L C 1.514 178.502 176.870 0.196 0.000 1.201 47 L CA 0.311 55.126 54.840 -0.043 0.000 0.869 47 L CB 0.491 42.449 42.059 -0.169 0.000 1.123 47 L HN 0.840 nan 8.230 nan 0.000 0.484 48 T N -3.847 110.810 114.554 0.172 0.000 3.054 48 T HA -0.087 4.263 4.350 0.001 0.000 0.259 48 T C 1.440 176.211 174.700 0.119 0.000 1.092 48 T CA 0.619 62.819 62.100 0.166 0.000 1.121 48 T CB -0.284 68.669 68.868 0.143 0.000 0.912 48 T HN 0.748 nan 8.240 nan 0.000 0.489 49 T N -0.521 114.053 114.554 0.033 0.000 3.284 49 T HA 0.250 4.600 4.350 0.001 0.000 0.252 49 T C 0.188 174.856 174.700 -0.054 0.000 1.144 49 T CA -0.235 61.792 62.100 -0.122 0.000 1.021 49 T CB -0.574 68.190 68.868 -0.172 0.000 0.984 49 T HN 0.718 nan 8.240 nan 0.000 0.545 50 K N 0.058 120.483 120.400 0.041 0.000 2.675 50 K HA 0.238 4.559 4.320 0.001 0.000 0.280 50 K C -1.994 174.629 176.600 0.038 0.000 0.993 50 K CA -0.847 55.467 56.287 0.044 0.000 0.863 50 K CB 1.189 33.692 32.500 0.005 0.000 1.438 50 K HN -0.000 nan 8.250 nan 0.000 0.389 51 K N 3.516 123.936 120.400 0.034 0.000 2.263 51 K HA 0.277 4.597 4.320 0.001 0.000 0.282 51 K C -1.118 175.511 176.600 0.048 0.000 1.089 51 K CA -0.585 55.740 56.287 0.063 0.000 0.907 51 K CB 0.957 33.479 32.500 0.037 0.000 1.148 51 K HN 0.364 nan 8.250 nan 0.000 0.470 52 V N 6.589 126.554 119.914 0.084 0.000 2.439 52 V HA 0.301 4.422 4.120 0.001 0.000 0.282 52 V C -2.089 174.013 176.094 0.012 0.000 1.039 52 V CA -2.012 60.206 62.300 -0.136 0.000 0.913 52 V CB 1.221 32.843 31.823 -0.336 0.000 0.983 52 V HN 0.796 nan 8.190 nan 0.000 0.460 53 P HA 0.153 nan 4.420 nan 0.000 0.277 53 P C 0.491 177.917 177.300 0.210 0.000 1.354 53 P CA -0.250 62.945 63.100 0.158 0.000 0.891 53 P CB 0.292 32.108 31.700 0.193 0.000 1.058 54 F N 3.987 123.915 119.950 -0.036 0.000 2.154 54 F HA -0.155 4.373 4.527 0.001 0.000 0.301 54 F C 2.217 178.020 175.800 0.004 0.000 1.087 54 F CA 2.301 60.268 58.000 -0.056 0.000 1.274 54 F CB -0.994 37.930 39.000 -0.126 0.000 1.009 54 F HN 0.336 nan 8.300 nan 0.000 0.485 55 G N 0.145 108.984 108.800 0.065 0.000 2.418 55 G HA2 -0.223 3.738 3.960 0.001 0.000 0.217 55 G HA3 -0.223 3.738 3.960 0.001 0.000 0.217 55 G C 1.829 176.678 174.900 -0.085 0.000 1.158 55 G CA 0.897 45.958 45.100 -0.064 0.000 0.771 55 G HN 0.421 nan 8.290 nan 0.000 0.545 56 L N -0.109 121.131 121.223 0.028 0.000 2.187 56 L HA -0.042 4.298 4.340 0.001 0.000 0.213 56 L C 2.737 179.614 176.870 0.011 0.000 1.100 56 L CA 0.541 55.405 54.840 0.041 0.000 0.765 56 L CB -0.341 41.806 42.059 0.147 0.000 0.904 56 L HN 0.240 nan 8.230 nan 0.000 0.437 57 I N -0.406 120.164 120.570 0.001 0.000 2.235 57 I HA -0.238 3.933 4.170 0.001 0.000 0.241 57 I C 2.634 178.616 176.117 -0.225 0.000 1.085 57 I CA 1.015 62.302 61.300 -0.021 0.000 1.378 57 I CB -0.191 37.854 38.000 0.075 0.000 1.076 57 I HN 0.098 nan 8.210 nan 0.000 0.415 58 K N 0.953 121.071 120.400 -0.471 0.000 2.034 58 K HA -0.247 4.074 4.320 0.001 0.000 0.214 58 K C 2.282 178.730 176.600 -0.252 0.000 1.051 58 K CA 2.427 58.454 56.287 -0.433 0.000 0.931 58 K CB -0.134 32.032 32.500 -0.557 0.000 0.715 58 K HN 0.397 nan 8.250 nan 0.000 0.446 59 S N 0.405 115.967 115.700 -0.229 0.000 2.382 59 S HA -0.194 4.276 4.470 0.001 0.000 0.228 59 S C 1.936 176.462 174.600 -0.124 0.000 1.027 59 S CA 1.336 59.415 58.200 -0.200 0.000 0.991 59 S CB -0.304 62.731 63.200 -0.274 0.000 0.823 59 S HN 0.368 nan 8.310 nan 0.000 0.469 60 E N 0.424 120.507 120.200 -0.196 0.000 2.107 60 E HA -0.065 4.285 4.350 0.001 0.000 0.191 60 E C 1.971 178.175 176.600 -0.661 0.000 0.982 60 E CA 0.770 56.968 56.400 -0.336 0.000 0.809 60 E CB -0.111 29.448 29.700 -0.234 0.000 0.756 60 E HN 0.412 nan 8.360 nan 0.000 0.459 61 L N 1.047 122.042 121.223 -0.379 0.000 2.005 61 L HA -0.151 4.190 4.340 0.001 0.000 0.207 61 L C 2.217 178.996 176.870 -0.151 0.000 1.072 61 L CA 1.500 56.211 54.840 -0.215 0.000 0.744 61 L CB -0.623 41.388 42.059 -0.080 0.000 0.895 61 L HN 0.172 nan 8.230 nan 0.000 0.433 62 L N -1.985 119.138 121.223 -0.167 0.000 2.081 62 L HA -0.277 4.063 4.340 0.001 0.000 0.212 62 L C 2.415 178.925 176.870 -0.600 0.000 1.080 62 L CA 1.688 56.354 54.840 -0.291 0.000 0.754 62 L CB -0.852 41.066 42.059 -0.235 0.000 0.893 62 L HN 0.524 nan 8.230 nan 0.000 0.433 63 W N 0.808 121.710 121.300 -0.664 0.000 2.358 63 W HA -0.211 4.450 4.660 0.001 0.000 0.303 63 W C 2.271 178.543 176.519 -0.412 0.000 1.208 63 W CA 1.415 58.321 57.345 -0.731 0.000 1.274 63 W CB -0.541 28.651 29.460 -0.447 0.000 1.138 63 W HN -0.025 nan 8.180 nan 0.000 0.515 64 F N -0.382 119.417 119.950 -0.252 0.000 2.134 64 F HA -0.242 4.286 4.527 0.001 0.000 0.299 64 F C 2.181 177.860 175.800 -0.203 0.000 1.097 64 F CA 0.543 58.267 58.000 -0.459 0.000 1.264 64 F CB -0.907 37.744 39.000 -0.581 0.000 1.001 64 F HN -0.183 nan 8.300 nan 0.000 0.479 65 L N -0.360 120.997 121.223 0.225 0.000 2.131 65 L HA -0.229 4.112 4.340 0.001 0.000 0.210 65 L C 1.943 178.973 176.870 0.267 0.000 1.092 65 L CA 1.831 56.892 54.840 0.369 0.000 0.759 65 L CB -0.948 41.344 42.059 0.389 0.000 0.903 65 L HN 0.204 nan 8.230 nan 0.000 0.435 66 H N -1.580 117.454 119.070 -0.060 0.000 2.547 66 H HA 0.172 4.728 4.556 0.001 0.000 0.266 66 H C 1.462 176.644 175.328 -0.242 0.000 0.988 66 H CA 0.215 56.164 56.048 -0.165 0.000 1.147 66 H CB 0.159 29.759 29.762 -0.270 0.000 1.365 66 H HN 0.416 nan 8.280 nan 0.000 0.589 67 G N 1.771 110.493 108.800 -0.130 0.000 2.160 67 G HA2 -0.273 3.687 3.960 0.001 0.000 0.251 67 G HA3 -0.273 3.687 3.960 0.001 0.000 0.251 67 G C -0.185 174.537 174.900 -0.297 0.000 1.008 67 G CA 0.411 45.390 45.100 -0.201 0.000 0.724 67 G HN 0.425 nan 8.290 nan 0.000 0.514 68 D N -0.187 119.947 120.400 -0.444 0.000 2.313 68 D HA 0.580 5.221 4.640 0.001 0.000 0.247 68 D C 1.582 177.423 176.300 -0.766 0.000 1.094 68 D CA 0.684 54.394 54.000 -0.483 0.000 0.925 68 D CB 0.990 41.509 40.800 -0.468 0.000 1.188 68 D HN 0.298 nan 8.370 nan 0.000 0.430 69 T N -0.865 113.443 114.554 -0.410 0.000 3.144 69 T HA 0.163 4.513 4.350 0.001 0.000 0.290 69 T C 0.368 175.136 174.700 0.113 0.000 0.966 69 T CA -0.651 61.231 62.100 -0.363 0.000 0.907 69 T CB -0.021 68.703 68.868 -0.239 0.000 1.152 69 T HN 0.231 nan 8.240 nan 0.000 0.532 70 N N 1.959 120.848 118.700 0.314 0.000 2.469 70 N HA 0.247 4.988 4.740 0.001 0.000 0.253 70 N C 1.046 176.833 175.510 0.460 0.000 0.970 70 N CA -0.491 52.757 53.050 0.331 0.000 0.940 70 N CB 0.898 39.495 38.487 0.184 0.000 1.128 70 N HN -0.110 nan 8.380 nan 0.000 0.503 71 I N 3.098 123.840 120.570 0.287 0.000 2.231 71 I HA -0.360 3.811 4.170 0.001 0.000 0.251 71 I C 2.402 178.514 176.117 -0.008 0.000 1.076 71 I CA 1.317 62.651 61.300 0.057 0.000 1.347 71 I CB -0.798 37.283 38.000 0.134 0.000 1.038 71 I HN 0.681 nan 8.210 nan 0.000 0.429 72 R N 0.218 120.759 120.500 0.068 0.000 2.091 72 R HA -0.252 4.088 4.340 0.001 0.000 0.238 72 R C 2.540 178.869 176.300 0.048 0.000 1.136 72 R CA 1.854 57.969 56.100 0.025 0.000 0.959 72 R CB -0.629 29.694 30.300 0.039 0.000 0.856 72 R HN 0.288 nan 8.270 nan 0.000 0.437 73 F N 1.179 121.136 119.950 0.012 0.000 2.154 73 F HA -0.238 4.290 4.527 0.001 0.000 0.301 73 F C 1.702 177.486 175.800 -0.025 0.000 1.087 73 F CA 1.590 59.623 58.000 0.056 0.000 1.274 73 F CB -0.050 39.074 39.000 0.206 0.000 1.009 73 F HN 0.032 nan 8.300 nan 0.000 0.485 74 L N -0.572 120.521 121.223 -0.216 0.000 2.049 74 L HA -0.176 4.165 4.340 0.001 0.000 0.203 74 L C 2.460 179.149 176.870 -0.302 0.000 1.074 74 L CA 0.926 55.550 54.840 -0.359 0.000 0.749 74 L CB -0.769 40.968 42.059 -0.536 0.000 0.907 74 L HN 0.156 nan 8.230 nan 0.000 0.439 75 L N -0.536 120.516 121.223 -0.285 0.000 2.012 75 L HA -0.274 4.066 4.340 0.001 0.000 0.210 75 L C 2.679 179.387 176.870 -0.270 0.000 1.073 75 L CA 1.424 56.072 54.840 -0.319 0.000 0.748 75 L CB -0.723 41.202 42.059 -0.222 0.000 0.891 75 L HN 0.355 nan 8.230 nan 0.000 0.431 76 Q N -0.527 119.125 119.800 -0.247 0.000 2.242 76 Q HA -0.252 4.088 4.340 0.001 0.000 0.211 76 Q C 1.105 176.824 176.000 -0.468 0.000 0.992 76 Q CA 1.751 57.357 55.803 -0.329 0.000 0.889 76 Q CB -0.234 28.293 28.738 -0.352 0.000 0.913 76 Q HN 0.640 nan 8.270 nan 0.000 0.422 77 H N -0.752 118.083 119.070 -0.392 0.000 2.507 77 H HA 0.291 4.847 4.556 0.001 0.000 0.294 77 H C -0.453 174.733 175.328 -0.237 0.000 1.064 77 H CA -0.197 55.661 56.048 -0.317 0.000 1.138 77 H CB 0.388 29.928 29.762 -0.370 0.000 1.515 77 H HN 0.089 nan 8.280 nan 0.000 0.547 78 R N 0.365 120.760 120.500 -0.174 0.000 3.423 78 R HA -0.167 4.174 4.340 0.001 0.000 0.271 78 R C -0.689 175.511 176.300 -0.168 0.000 1.093 78 R CA 0.307 56.317 56.100 -0.151 0.000 0.730 78 R CB -2.257 28.025 30.300 -0.031 0.000 1.190 78 R HN 0.323 nan 8.270 nan 0.000 0.437 79 N N 0.600 119.113 118.700 -0.312 0.000 2.483 79 N HA 0.158 4.899 4.740 0.001 0.000 0.267 79 N C 0.269 175.592 175.510 -0.311 0.000 0.998 79 N CA -0.493 52.434 53.050 -0.205 0.000 0.918 79 N CB 0.731 39.120 38.487 -0.162 0.000 1.215 79 N HN 0.202 nan 8.380 nan 0.000 0.500 80 H N 3.735 122.795 119.070 -0.017 0.000 2.586 80 H HA 0.140 4.696 4.556 0.001 0.000 0.273 80 H C 1.283 176.617 175.328 0.011 0.000 0.997 80 H CA -0.293 55.754 56.048 -0.001 0.000 1.177 80 H CB 0.982 30.735 29.762 -0.014 0.000 1.471 80 H HN 0.441 nan 8.280 nan 0.000 0.538 81 I N 0.064 120.673 120.570 0.065 0.000 2.191 81 I HA -0.311 3.859 4.170 0.001 0.000 0.248 81 I C 1.260 177.318 176.117 -0.098 0.000 1.061 81 I CA 1.466 62.715 61.300 -0.085 0.000 1.329 81 I CB -1.015 36.875 38.000 -0.182 0.000 1.024 81 I HN 0.355 nan 8.210 nan 0.000 0.423 82 W N 0.346 121.713 121.300 0.113 0.000 3.239 82 W HA 0.146 4.806 4.660 0.001 0.000 0.368 82 W C 1.759 178.457 176.519 0.299 0.000 1.154 82 W CA -0.462 57.061 57.345 0.296 0.000 1.860 82 W CB -0.314 29.271 29.460 0.208 0.000 1.094 82 W HN 0.023 nan 8.180 nan 0.000 0.643 83 D N 1.179 121.777 120.400 0.331 0.000 2.097 83 D HA -0.205 4.435 4.640 0.001 0.000 0.195 83 D C 2.131 178.549 176.300 0.198 0.000 0.989 83 D CA 1.760 55.927 54.000 0.278 0.000 0.827 83 D CB -0.508 40.404 40.800 0.188 0.000 0.966 83 D HN 0.241 nan 8.370 nan 0.000 0.456 84 E N 0.241 120.464 120.200 0.038 0.000 2.265 84 E HA -0.193 4.158 4.350 0.001 0.000 0.196 84 E C 1.984 178.648 176.600 0.106 0.000 0.996 84 E CA 0.643 57.037 56.400 -0.009 0.000 0.832 84 E CB -1.068 28.619 29.700 -0.023 0.000 0.756 84 E HN 0.538 nan 8.360 nan 0.000 0.491 85 W N 1.400 122.870 121.300 0.283 0.000 2.476 85 W HA 0.234 4.894 4.660 0.001 0.000 0.281 85 W C 2.618 179.308 176.519 0.284 0.000 1.230 85 W CA 0.756 58.279 57.345 0.296 0.000 1.287 85 W CB -0.112 29.568 29.460 0.366 0.000 1.108 85 W HN 0.174 nan 8.180 nan 0.000 0.567 86 A N -0.507 122.616 122.820 0.506 0.000 1.935 86 A HA -0.071 4.250 4.320 0.001 0.000 0.214 86 A C 1.677 179.405 177.584 0.239 0.000 1.178 86 A CA 0.977 53.276 52.037 0.437 0.000 0.640 86 A CB -0.985 18.345 19.000 0.549 0.000 0.825 86 A HN 0.337 nan 8.150 nan 0.000 0.447 87 F N 1.045 120.845 119.950 -0.251 0.000 2.234 87 F HA -0.012 4.515 4.527 0.001 0.000 0.296 87 F C 1.999 177.623 175.800 -0.292 0.000 1.089 87 F CA 1.636 59.145 58.000 -0.818 0.000 1.343 87 F CB -0.310 38.174 39.000 -0.860 0.000 1.040 87 F HN 0.405 nan 8.300 nan 0.000 0.498 88 E N 0.959 121.342 120.200 0.306 0.000 2.136 88 E HA -0.311 4.039 4.350 0.001 0.000 0.202 88 E C 1.962 178.631 176.600 0.115 0.000 1.019 88 E CA 2.280 58.864 56.400 0.306 0.000 0.819 88 E CB -0.173 29.755 29.700 0.379 0.000 0.739 88 E HN 0.537 nan 8.360 nan 0.000 0.458 89 K N 0.008 120.504 120.400 0.161 0.000 2.097 89 K HA -0.169 4.151 4.320 0.001 0.000 0.205 89 K C 2.147 178.849 176.600 0.169 0.000 1.050 89 K CA 1.217 57.623 56.287 0.198 0.000 0.938 89 K CB -0.667 32.015 32.500 0.304 0.000 0.718 89 K HN 0.450 nan 8.250 nan 0.000 0.442 90 W N 2.183 123.304 121.300 -0.298 0.000 2.301 90 W HA -0.326 4.335 4.660 0.001 0.000 0.325 90 W C 1.885 178.001 176.519 -0.672 0.000 1.250 90 W CA 1.072 58.032 57.345 -0.642 0.000 1.261 90 W CB -0.230 28.741 29.460 -0.815 0.000 1.157 90 W HN -0.182 nan 8.180 nan 0.000 0.473 91 V N 1.219 120.594 119.914 -0.898 0.000 2.231 91 V HA -0.302 3.819 4.120 0.001 0.000 0.248 91 V C 1.556 177.352 176.094 -0.497 0.000 1.054 91 V CA 2.141 63.681 62.300 -1.266 0.000 1.015 91 V CB -0.903 30.362 31.823 -0.931 0.000 0.638 91 V HN 0.074 nan 8.190 nan 0.000 0.444 92 K N 1.262 121.557 120.400 -0.174 0.000 2.121 92 K HA 0.186 4.506 4.320 0.001 0.000 0.235 92 K C -0.386 176.232 176.600 0.030 0.000 1.200 92 K CA 0.522 56.801 56.287 -0.013 0.000 1.115 92 K CB -0.229 32.303 32.500 0.053 0.000 1.474 92 K HN 0.521 nan 8.250 nan 0.000 0.295 93 S N 1.804 117.515 115.700 0.017 0.000 2.606 93 S HA 0.054 4.524 4.470 0.001 0.000 0.290 93 S C -0.090 174.526 174.600 0.027 0.000 1.103 93 S CA -0.796 57.452 58.200 0.080 0.000 0.870 93 S CB 0.860 64.188 63.200 0.213 0.000 1.077 93 S HN 0.474 nan 8.310 nan 0.000 0.448 94 D N 2.176 122.619 120.400 0.073 0.000 2.157 94 D HA -0.142 4.498 4.640 0.001 0.000 0.191 94 D C 1.381 177.663 176.300 -0.030 0.000 1.004 94 D CA 2.349 56.383 54.000 0.056 0.000 0.854 94 D CB -0.035 40.839 40.800 0.123 0.000 0.936 94 D HN 0.819 nan 8.370 nan 0.000 0.446 95 E N -1.288 118.963 120.200 0.085 0.000 2.502 95 E HA -0.030 4.320 4.350 0.001 0.000 0.194 95 E C -0.081 176.338 176.600 -0.302 0.000 1.062 95 E CA -0.181 56.293 56.400 0.123 0.000 0.867 95 E CB 0.024 30.017 29.700 0.488 0.000 0.888 95 E HN 0.466 nan 8.360 nan 0.000 0.510 96 Y N 1.889 121.686 120.300 -0.837 0.000 2.350 96 Y HA 0.095 4.646 4.550 0.001 0.000 0.340 96 Y C -0.524 174.685 175.900 -1.152 0.000 1.006 96 Y CA -0.670 56.688 58.100 -1.238 0.000 1.166 96 Y CB 0.420 38.130 38.460 -1.251 0.000 1.168 96 Y HN 0.021 nan 8.280 nan 0.000 0.502 97 H N 5.024 123.572 119.070 -0.870 0.000 2.906 97 H HA 0.630 5.187 4.556 0.001 0.000 0.324 97 H C -0.078 174.790 175.328 -0.767 0.000 0.973 97 H CA -0.466 55.139 56.048 -0.737 0.000 1.321 97 H CB 1.272 30.837 29.762 -0.327 0.000 1.535 97 H HN 0.966 nan 8.280 nan 0.000 0.518 98 G N 2.587 110.943 108.800 -0.740 0.000 2.320 98 G HA2 0.121 4.082 3.960 0.001 0.000 0.297 98 G HA3 0.121 4.082 3.960 0.001 0.000 0.297 98 G C -3.051 171.673 174.900 -0.292 0.000 1.344 98 G CA -1.175 43.648 45.100 -0.462 0.000 0.851 98 G HN 0.215 nan 8.290 nan 0.000 0.567 99 P HA 0.142 nan 4.420 nan 0.000 0.256 99 P C 0.843 178.181 177.300 0.065 0.000 1.189 99 P CA 0.364 63.447 63.100 -0.028 0.000 0.808 99 P CB 0.566 32.230 31.700 -0.060 0.000 0.793 100 D N 5.333 125.777 120.400 0.075 0.000 2.311 100 D HA -0.274 4.366 4.640 0.001 0.000 0.204 100 D C 0.742 177.193 176.300 0.252 0.000 1.000 100 D CA 0.881 54.975 54.000 0.156 0.000 0.910 100 D CB -0.382 40.488 40.800 0.117 0.000 0.900 100 D HN 0.284 nan 8.370 nan 0.000 0.463 101 M N -0.041 119.723 119.600 0.274 0.000 2.375 101 M HA -0.167 4.314 4.480 0.001 0.000 0.197 101 M C -0.385 176.232 176.300 0.528 0.000 0.414 101 M CA 0.834 56.395 55.300 0.435 0.000 0.442 101 M CB -3.193 29.587 32.600 0.299 0.000 1.527 101 M HN 0.008 nan 8.290 nan 0.000 0.864 102 T N 1.879 116.651 114.554 0.362 0.000 2.817 102 T HA 0.086 4.437 4.350 0.001 0.000 0.295 102 T C 0.847 175.644 174.700 0.162 0.000 0.958 102 T CA 0.124 62.360 62.100 0.228 0.000 1.157 102 T CB 0.597 69.547 68.868 0.136 0.000 0.898 102 T HN 0.435 nan 8.240 nan 0.000 0.536 103 D N 2.508 122.922 120.400 0.023 0.000 2.740 103 D HA -0.215 4.425 4.640 0.001 0.000 0.231 103 D C 0.664 176.858 176.300 -0.178 0.000 1.194 103 D CA 0.348 54.238 54.000 -0.182 0.000 0.673 103 D CB -0.922 39.771 40.800 -0.178 0.000 0.995 103 D HN 0.697 nan 8.370 nan 0.000 0.411 104 F N -1.208 118.758 119.950 0.027 0.000 2.502 104 F HA 0.190 4.718 4.527 0.001 0.000 0.298 104 F C 2.146 177.776 175.800 -0.282 0.000 1.111 104 F CA 0.424 58.396 58.000 -0.047 0.000 1.445 104 F CB -0.879 38.182 39.000 0.102 0.000 1.081 104 F HN 0.080 nan 8.300 nan 0.000 0.558 105 G N 1.160 109.459 108.800 -0.835 0.000 2.719 105 G HA2 -0.368 3.593 3.960 0.001 0.000 0.219 105 G HA3 -0.368 3.593 3.960 0.001 0.000 0.219 105 G C 1.187 175.909 174.900 -0.297 0.000 1.234 105 G CA 2.012 46.795 45.100 -0.528 0.000 0.788 105 G HN 0.486 nan 8.290 nan 0.000 0.619 106 H N -0.512 118.361 119.070 -0.329 0.000 2.294 106 H HA 0.200 4.756 4.556 0.001 0.000 0.306 106 H C 2.556 177.690 175.328 -0.323 0.000 1.065 106 H CA 0.860 56.754 56.048 -0.256 0.000 1.343 106 H CB -0.372 29.267 29.762 -0.206 0.000 1.396 106 H HN 0.140 nan 8.280 nan 0.000 0.506 107 R N 1.110 121.446 120.500 -0.273 0.000 2.438 107 R HA -0.102 4.239 4.340 0.001 0.000 0.227 107 R C 1.000 176.707 176.300 -0.988 0.000 1.153 107 R CA 1.223 56.928 56.100 -0.658 0.000 1.059 107 R CB -0.174 29.603 30.300 -0.872 0.000 0.831 107 R HN 0.453 nan 8.270 nan 0.000 0.487 108 S N -1.762 113.626 115.700 -0.520 0.000 2.539 108 S HA 0.122 4.593 4.470 0.001 0.000 0.221 108 S C 1.322 175.879 174.600 -0.073 0.000 0.987 108 S CA -0.509 57.597 58.200 -0.156 0.000 0.929 108 S CB 0.721 63.877 63.200 -0.074 0.000 0.832 108 S HN 0.175 nan 8.310 nan 0.000 0.492 109 Q N 1.055 120.776 119.800 -0.131 0.000 2.394 109 Q HA 0.208 4.548 4.340 0.001 0.000 0.218 109 Q C 0.689 176.657 176.000 -0.054 0.000 0.907 109 Q CA 0.563 56.318 55.803 -0.079 0.000 0.919 109 Q CB 0.202 28.871 28.738 -0.114 0.000 1.051 109 Q HN 0.501 nan 8.270 nan 0.000 0.538 110 K N 0.659 121.014 120.400 -0.075 0.000 2.437 110 K HA 0.176 4.497 4.320 0.001 0.000 0.205 110 K C -0.268 176.315 176.600 -0.028 0.000 1.026 110 K CA 0.142 56.401 56.287 -0.046 0.000 1.153 110 K CB 0.769 33.241 32.500 -0.048 0.000 0.863 110 K HN -0.099 nan 8.250 nan 0.000 0.502 111 D N 0.963 121.357 120.400 -0.009 0.000 2.826 111 D HA 0.122 4.763 4.640 0.001 0.000 0.239 111 D C -2.083 174.284 176.300 0.113 0.000 1.329 111 D CA -1.552 52.475 54.000 0.045 0.000 0.854 111 D CB 1.283 42.102 40.800 0.032 0.000 1.494 111 D HN -0.223 nan 8.370 nan 0.000 0.540 112 P HA -0.233 nan 4.420 nan 0.000 0.219 112 P C 1.038 178.411 177.300 0.121 0.000 1.149 112 P CA 1.260 64.414 63.100 0.090 0.000 0.835 112 P CB 0.632 32.367 31.700 0.059 0.000 0.778 113 E N -0.555 119.727 120.200 0.138 0.000 2.004 113 E HA -0.142 4.209 4.350 0.001 0.000 0.193 113 E C 2.058 178.783 176.600 0.208 0.000 0.985 113 E CA 0.645 57.131 56.400 0.144 0.000 0.832 113 E CB -1.434 28.347 29.700 0.134 0.000 0.787 113 E HN 0.232 nan 8.360 nan 0.000 0.466 114 F N 2.100 122.094 119.950 0.074 0.000 2.082 114 F HA -0.291 4.236 4.527 0.001 0.000 0.298 114 F C 2.105 177.990 175.800 0.141 0.000 1.091 114 F CA 1.834 59.894 58.000 0.100 0.000 1.230 114 F CB -0.098 38.951 39.000 0.082 0.000 0.983 114 F HN 0.059 nan 8.300 nan 0.000 0.485 115 A N -0.705 122.430 122.820 0.524 0.000 2.263 115 A HA 0.289 4.609 4.320 0.001 0.000 0.205 115 A C 1.579 179.349 177.584 0.309 0.000 1.226 115 A CA 1.070 53.362 52.037 0.426 0.000 0.810 115 A CB -1.189 17.968 19.000 0.261 0.000 0.784 115 A HN 0.542 nan 8.150 nan 0.000 0.486 116 A N -2.228 120.726 122.820 0.223 0.000 2.377 116 A HA 0.379 4.700 4.320 0.001 0.000 0.209 116 A C 1.620 179.266 177.584 0.103 0.000 1.359 116 A CA 0.806 52.931 52.037 0.147 0.000 1.026 116 A CB -0.127 18.929 19.000 0.094 0.000 1.224 116 A HN 0.552 nan 8.150 nan 0.000 0.528 117 V N -0.966 118.988 119.914 0.066 0.000 2.446 117 V HA -0.091 4.030 4.120 0.001 0.000 0.244 117 V C 1.965 178.061 176.094 0.004 0.000 1.039 117 V CA 2.285 64.572 62.300 -0.020 0.000 1.045 117 V CB -0.469 31.265 31.823 -0.150 0.000 0.681 117 V HN 0.658 nan 8.190 nan 0.000 0.459 118 Y N 0.792 121.029 120.300 -0.104 0.000 2.109 118 Y HA -0.240 4.310 4.550 0.001 0.000 0.285 118 Y C 2.488 178.354 175.900 -0.056 0.000 1.131 118 Y CA 2.343 60.410 58.100 -0.056 0.000 1.121 118 Y CB -0.712 37.799 38.460 0.086 0.000 0.987 118 Y HN 0.496 nan 8.280 nan 0.000 0.495 119 H N -0.324 118.687 119.070 -0.098 0.000 2.557 119 H HA -0.095 4.461 4.556 0.001 0.000 0.287 119 H C 1.768 176.963 175.328 -0.222 0.000 1.043 119 H CA 1.524 57.412 56.048 -0.267 0.000 1.226 119 H CB 0.153 29.903 29.762 -0.019 0.000 1.361 119 H HN 0.393 nan 8.280 nan 0.000 0.592 120 E N 0.036 120.199 120.200 -0.062 0.000 2.110 120 E HA -0.035 4.315 4.350 0.001 0.000 0.193 120 E C 1.944 178.538 176.600 -0.009 0.000 0.950 120 E CA 0.637 57.028 56.400 -0.015 0.000 0.840 120 E CB 0.030 29.751 29.700 0.034 0.000 0.809 120 E HN 0.425 nan 8.360 nan 0.000 0.465 121 E N 0.179 120.394 120.200 0.024 0.000 2.118 121 E HA -0.219 4.131 4.350 0.001 0.000 0.195 121 E C 1.937 178.678 176.600 0.235 0.000 0.992 121 E CA 1.266 57.754 56.400 0.146 0.000 0.804 121 E CB -0.195 29.628 29.700 0.204 0.000 0.741 121 E HN 0.191 nan 8.360 nan 0.000 0.458 122 M N 1.254 120.879 119.600 0.042 0.000 2.088 122 M HA -0.231 4.250 4.480 0.001 0.000 0.256 122 M C 2.201 178.521 176.300 0.034 0.000 1.071 122 M CA 2.129 57.371 55.300 -0.096 0.000 1.097 122 M CB -0.687 31.442 32.600 -0.786 0.000 1.315 122 M HN 0.058 nan 8.290 nan 0.000 0.406 123 A N 0.046 122.825 122.820 -0.067 0.000 1.940 123 A HA -0.300 4.020 4.320 0.001 0.000 0.221 123 A C 2.107 179.727 177.584 0.060 0.000 1.190 123 A CA 2.535 54.565 52.037 -0.012 0.000 0.647 123 A CB -0.873 18.120 19.000 -0.012 0.000 0.821 123 A HN 0.717 nan 8.150 nan 0.000 0.457 124 K N -1.811 118.649 120.400 0.100 0.000 1.991 124 K HA -0.028 4.293 4.320 0.001 0.000 0.207 124 K C 1.900 178.561 176.600 0.102 0.000 1.045 124 K CA 1.247 57.592 56.287 0.097 0.000 0.937 124 K CB -0.541 32.030 32.500 0.118 0.000 0.720 124 K HN 0.435 nan 8.250 nan 0.000 0.438 125 F N 3.432 123.418 119.950 0.060 0.000 2.063 125 F HA -0.354 4.174 4.527 0.001 0.000 0.297 125 F C 1.557 177.405 175.800 0.079 0.000 1.099 125 F CA 2.031 60.055 58.000 0.039 0.000 1.220 125 F CB -0.278 38.822 39.000 0.166 0.000 0.972 125 F HN 0.045 nan 8.300 nan 0.000 0.487 126 D N -0.175 120.341 120.400 0.193 0.000 2.221 126 D HA -0.181 4.459 4.640 0.001 0.000 0.204 126 D C 1.772 178.018 176.300 -0.090 0.000 0.982 126 D CA 1.658 55.688 54.000 0.051 0.000 0.857 126 D CB -0.444 40.451 40.800 0.159 0.000 0.934 126 D HN 0.540 nan 8.370 nan 0.000 0.475 127 D N -0.557 119.801 120.400 -0.070 0.000 2.162 127 D HA -0.004 4.637 4.640 0.001 0.000 0.205 127 D C 2.026 178.226 176.300 -0.166 0.000 0.964 127 D CA 0.464 54.399 54.000 -0.109 0.000 0.847 127 D CB 0.275 41.078 40.800 0.005 0.000 0.988 127 D HN -0.089 nan 8.370 nan 0.000 0.480 128 R N -0.073 120.322 120.500 -0.175 0.000 2.113 128 R HA -0.167 4.173 4.340 0.001 0.000 0.231 128 R C 2.311 178.593 176.300 -0.029 0.000 1.129 128 R CA 1.899 57.842 56.100 -0.261 0.000 0.915 128 R CB -0.746 29.098 30.300 -0.760 0.000 0.837 128 R HN 0.069 nan 8.270 nan 0.000 0.430 129 V N 1.486 121.444 119.914 0.073 0.000 2.277 129 V HA -0.361 3.759 4.120 0.001 0.000 0.255 129 V C 2.363 178.382 176.094 -0.125 0.000 1.074 129 V CA 2.275 64.533 62.300 -0.071 0.000 1.058 129 V CB -0.568 31.060 31.823 -0.324 0.000 0.656 129 V HN 0.384 nan 8.190 nan 0.000 0.449 130 L N -1.214 119.866 121.223 -0.238 0.000 2.079 130 L HA -0.196 4.144 4.340 0.001 0.000 0.210 130 L C 2.529 179.197 176.870 -0.336 0.000 1.081 130 L CA 1.661 56.287 54.840 -0.357 0.000 0.752 130 L CB -0.663 41.023 42.059 -0.621 0.000 0.896 130 L HN 0.509 nan 8.230 nan 0.000 0.433 131 H N -2.218 116.837 119.070 -0.025 0.000 2.422 131 H HA 0.099 4.656 4.556 0.001 0.000 0.303 131 H C 0.383 175.705 175.328 -0.010 0.000 1.033 131 H CA 0.037 56.071 56.048 -0.024 0.000 1.335 131 H CB -0.021 29.718 29.762 -0.039 0.000 1.458 131 H HN 0.097 nan 8.280 nan 0.000 0.556 132 D N 2.052 122.513 120.400 0.102 0.000 2.374 132 D HA 0.006 4.646 4.640 0.001 0.000 0.240 132 D C 0.317 176.683 176.300 0.110 0.000 1.229 132 D CA -0.112 53.941 54.000 0.090 0.000 0.895 132 D CB 0.550 41.383 40.800 0.054 0.000 1.046 132 D HN -0.003 nan 8.370 nan 0.000 0.498 133 D N 2.780 123.224 120.400 0.073 0.000 2.133 133 D HA -0.217 4.424 4.640 0.001 0.000 0.192 133 D C 1.692 178.019 176.300 0.045 0.000 1.001 133 D CA 1.961 55.991 54.000 0.050 0.000 0.844 133 D CB 0.063 40.886 40.800 0.037 0.000 0.944 133 D HN 0.545 nan 8.370 nan 0.000 0.447 134 A N -1.043 121.815 122.820 0.064 0.000 2.119 134 A HA -0.018 4.302 4.320 0.001 0.000 0.216 134 A C 1.803 179.423 177.584 0.060 0.000 1.152 134 A CA 0.350 52.414 52.037 0.044 0.000 0.708 134 A CB -0.548 18.487 19.000 0.058 0.000 0.805 134 A HN 0.221 nan 8.150 nan 0.000 0.460 135 F N 0.925 120.842 119.950 -0.055 0.000 2.053 135 F HA 0.092 4.620 4.527 0.001 0.000 0.292 135 F C 2.570 178.318 175.800 -0.087 0.000 1.125 135 F CA 0.906 58.868 58.000 -0.064 0.000 1.193 135 F CB -0.892 38.041 39.000 -0.112 0.000 0.996 135 F HN 0.245 nan 8.300 nan 0.000 0.470 136 A N 0.733 123.470 122.820 -0.138 0.000 1.944 136 A HA -0.351 3.970 4.320 0.001 0.000 0.222 136 A C 2.375 179.851 177.584 -0.181 0.000 1.237 136 A CA 2.879 54.808 52.037 -0.179 0.000 0.668 136 A CB -1.807 17.156 19.000 -0.061 0.000 0.830 136 A HN 0.615 nan 8.150 nan 0.000 0.471 137 A N -1.583 121.152 122.820 -0.141 0.000 2.015 137 A HA -0.068 4.252 4.320 0.001 0.000 0.219 137 A C 2.058 179.511 177.584 -0.217 0.000 1.163 137 A CA 2.320 54.277 52.037 -0.132 0.000 0.646 137 A CB -0.267 18.679 19.000 -0.090 0.000 0.806 137 A HN 0.471 nan 8.150 nan 0.000 0.448 138 K N -2.217 117.958 120.400 -0.375 0.000 2.202 138 K HA 0.130 4.450 4.320 0.001 0.000 0.201 138 K C 0.943 177.086 176.600 -0.762 0.000 1.051 138 K CA 1.117 57.035 56.287 -0.614 0.000 0.977 138 K CB -0.174 31.840 32.500 -0.809 0.000 0.792 138 K HN 0.449 nan 8.250 nan 0.000 0.469 139 Y N -2.044 118.014 120.300 -0.403 0.000 2.467 139 Y HA 0.367 4.917 4.550 0.001 0.000 0.259 139 Y C 1.790 177.602 175.900 -0.146 0.000 1.084 139 Y CA 0.310 58.207 58.100 -0.339 0.000 1.275 139 Y CB 0.562 38.564 38.460 -0.763 0.000 1.208 139 Y HN 0.109 nan 8.280 nan 0.000 0.511 140 G N -1.131 107.613 108.800 -0.093 0.000 2.887 140 G HA2 -0.033 3.927 3.960 0.001 0.000 0.211 140 G HA3 -0.033 3.927 3.960 0.001 0.000 0.211 140 G C -0.242 174.707 174.900 0.082 0.000 1.152 140 G CA 0.024 45.132 45.100 0.014 0.000 0.769 140 G HN 0.091 nan 8.290 nan 0.000 0.541 141 D N 0.089 120.506 120.400 0.028 0.000 2.304 141 D HA 0.311 4.951 4.640 0.001 0.000 0.250 141 D C 1.248 177.588 176.300 0.067 0.000 1.107 141 D CA -0.286 53.739 54.000 0.041 0.000 0.885 141 D CB 1.431 42.219 40.800 -0.021 0.000 1.192 141 D HN -0.018 nan 8.370 nan 0.000 0.436 142 L N 2.493 123.759 121.223 0.071 0.000 2.515 142 L HA 0.308 4.648 4.340 0.001 0.000 0.223 142 L C 1.845 178.699 176.870 -0.027 0.000 1.079 142 L CA 0.404 55.285 54.840 0.068 0.000 0.857 142 L CB -0.207 41.917 42.059 0.108 0.000 1.050 142 L HN 0.779 nan 8.230 nan 0.000 0.476 143 G N 0.893 109.644 108.800 -0.080 0.000 4.315 143 G HA2 -0.289 3.672 3.960 0.001 0.000 0.280 143 G HA3 -0.289 3.672 3.960 0.001 0.000 0.280 143 G C 0.018 174.814 174.900 -0.174 0.000 1.649 143 G CA -0.187 44.844 45.100 -0.116 0.000 1.108 143 G HN 0.053 nan 8.290 nan 0.000 0.667 144 L N 1.585 122.690 121.223 -0.196 0.000 2.264 144 L HA 0.696 5.036 4.340 0.001 0.000 0.287 144 L C -0.199 176.467 176.870 -0.340 0.000 1.039 144 L CA -0.788 53.896 54.840 -0.260 0.000 0.829 144 L CB 1.447 43.352 42.059 -0.257 0.000 1.211 144 L HN 0.435 nan 8.230 nan 0.000 0.427 145 V N 1.025 120.676 119.914 -0.438 0.000 3.178 145 V HA 0.191 4.311 4.120 0.001 0.000 0.302 145 V C 0.196 175.849 176.094 -0.734 0.000 1.262 145 V CA -0.830 61.093 62.300 -0.627 0.000 1.030 145 V CB 1.805 33.252 31.823 -0.628 0.000 1.074 145 V HN 0.443 nan 8.190 nan 0.000 0.438 146 Y N 2.185 122.035 120.300 -0.750 0.000 2.096 146 Y HA -0.262 4.288 4.550 0.001 0.000 0.278 146 Y C 2.458 177.665 175.900 -1.155 0.000 1.192 146 Y CA 2.569 59.954 58.100 -1.191 0.000 1.143 146 Y CB -1.017 36.156 38.460 -2.146 0.000 0.963 146 Y HN 0.868 nan 8.280 nan 0.000 0.505 147 G N -1.189 107.128 108.800 -0.805 0.000 2.505 147 G HA2 -0.361 3.599 3.960 0.001 0.000 0.220 147 G HA3 -0.361 3.599 3.960 0.001 0.000 0.220 147 G C 1.917 176.634 174.900 -0.305 0.000 1.145 147 G CA 1.785 46.567 45.100 -0.529 0.000 0.761 147 G HN 0.505 nan 8.290 nan 0.000 0.571 148 S N -0.577 114.939 115.700 -0.306 0.000 2.456 148 S HA 0.031 4.501 4.470 0.001 0.000 0.224 148 S C 2.275 176.846 174.600 -0.048 0.000 1.035 148 S CA 1.120 59.216 58.200 -0.172 0.000 0.940 148 S CB -0.142 62.942 63.200 -0.194 0.000 0.799 148 S HN 0.431 nan 8.310 nan 0.000 0.508 149 Q N 0.074 119.839 119.800 -0.057 0.000 2.079 149 Q HA -0.005 4.335 4.340 0.001 0.000 0.200 149 Q C 1.709 177.978 176.000 0.449 0.000 0.974 149 Q CA 1.893 57.827 55.803 0.219 0.000 0.840 149 Q CB -0.258 28.621 28.738 0.235 0.000 0.898 149 Q HN 0.653 nan 8.270 nan 0.000 0.430 150 W N 0.487 121.863 121.300 0.126 0.000 2.388 150 W HA -0.020 4.640 4.660 0.001 0.000 0.294 150 W C 1.531 178.092 176.519 0.070 0.000 1.212 150 W CA 0.796 58.217 57.345 0.127 0.000 1.271 150 W CB -0.178 29.368 29.460 0.144 0.000 1.126 150 W HN 0.122 nan 8.180 nan 0.000 0.535 151 R N -0.962 119.679 120.500 0.235 0.000 2.476 151 R HA 0.433 4.773 4.340 0.001 0.000 0.276 151 R C 0.234 176.536 176.300 0.003 0.000 0.941 151 R CA 0.552 56.691 56.100 0.066 0.000 1.088 151 R CB 0.667 30.942 30.300 -0.041 0.000 1.216 151 R HN -0.072 nan 8.270 nan 0.000 0.533 152 A N 0.676 123.516 122.820 0.035 0.000 3.306 152 A HA 0.055 4.376 4.320 0.001 0.000 0.236 152 A C -1.332 176.218 177.584 -0.056 0.000 1.182 152 A CA -0.642 51.358 52.037 -0.061 0.000 1.024 152 A CB -0.192 18.731 19.000 -0.129 0.000 1.384 152 A HN 0.353 nan 8.150 nan 0.000 0.751 153 W N 2.937 124.157 121.300 -0.133 0.000 2.446 153 W HA 0.288 4.948 4.660 0.001 0.000 0.316 153 W C -0.626 175.786 176.519 -0.178 0.000 1.376 153 W CA 0.624 57.916 57.345 -0.089 0.000 1.300 153 W CB 0.032 29.480 29.460 -0.021 0.000 1.351 153 W HN 0.627 nan 8.180 nan 0.000 0.530 154 H N 3.349 122.320 119.070 -0.166 0.000 3.046 154 H HA 0.028 4.585 4.556 0.001 0.000 0.303 154 H C 0.886 176.206 175.328 -0.013 0.000 1.002 154 H CA 1.044 57.032 56.048 -0.100 0.000 1.460 154 H CB 0.638 30.297 29.762 -0.172 0.000 1.493 154 H HN 0.189 nan 8.280 nan 0.000 0.559 155 T N -0.243 114.393 114.554 0.137 0.000 2.904 155 T HA 0.060 4.410 4.350 0.001 0.000 0.290 155 T C 1.600 176.366 174.700 0.110 0.000 1.018 155 T CA -0.393 61.801 62.100 0.156 0.000 1.075 155 T CB 1.209 70.146 68.868 0.115 0.000 0.986 155 T HN 0.642 nan 8.240 nan 0.000 0.523 156 S N 0.735 116.492 115.700 0.096 0.000 2.493 156 S HA -0.110 4.361 4.470 0.001 0.000 0.243 156 S C 1.037 175.666 174.600 0.048 0.000 0.991 156 S CA 0.522 58.757 58.200 0.059 0.000 0.957 156 S CB -0.569 62.665 63.200 0.056 0.000 0.756 156 S HN 0.805 nan 8.310 nan 0.000 0.521 157 K N 0.527 120.959 120.400 0.054 0.000 2.576 157 K HA 0.406 4.727 4.320 0.001 0.000 0.209 157 K C 1.163 177.788 176.600 0.041 0.000 1.049 157 K CA 0.198 56.509 56.287 0.040 0.000 1.140 157 K CB 0.207 32.728 32.500 0.036 0.000 0.871 157 K HN 0.401 nan 8.250 nan 0.000 0.479 158 G N 1.374 110.207 108.800 0.055 0.000 2.245 158 G HA2 -0.338 3.622 3.960 0.001 0.000 0.264 158 G HA3 -0.338 3.622 3.960 0.001 0.000 0.264 158 G C 0.249 175.196 174.900 0.078 0.000 0.985 158 G CA 0.788 45.929 45.100 0.069 0.000 0.625 158 G HN 0.473 nan 8.290 nan 0.000 0.536 159 D N 0.430 120.859 120.400 0.049 0.000 2.425 159 D HA 0.639 5.279 4.640 0.001 0.000 0.274 159 D C 0.890 177.164 176.300 -0.043 0.000 1.242 159 D CA 0.946 54.954 54.000 0.014 0.000 1.060 159 D CB 0.677 41.482 40.800 0.008 0.000 1.112 159 D HN 0.613 nan 8.370 nan 0.000 0.561 160 T N -0.903 113.600 114.554 -0.085 0.000 2.991 160 T HA 0.496 4.846 4.350 0.001 0.000 0.303 160 T C -0.399 174.271 174.700 -0.051 0.000 1.015 160 T CA -0.971 61.035 62.100 -0.157 0.000 1.007 160 T CB 0.566 69.243 68.868 -0.319 0.000 1.034 160 T HN 0.211 nan 8.240 nan 0.000 0.446 161 I N 2.635 123.218 120.570 0.021 0.000 2.474 161 I HA 0.337 4.508 4.170 0.001 0.000 0.287 161 I C 0.295 176.433 176.117 0.034 0.000 1.048 161 I CA -0.378 60.942 61.300 0.033 0.000 1.383 161 I CB 0.779 38.805 38.000 0.044 0.000 1.412 161 I HN 0.801 nan 8.210 nan 0.000 0.531 162 D N 5.560 125.966 120.400 0.009 0.000 2.557 162 D HA 0.176 4.816 4.640 0.001 0.000 0.236 162 D C 1.060 177.378 176.300 0.031 0.000 1.154 162 D CA -0.253 53.755 54.000 0.015 0.000 0.985 162 D CB 0.576 41.364 40.800 -0.019 0.000 1.010 162 D HN 0.425 nan 8.370 nan 0.000 0.516 163 Q N 0.940 120.763 119.800 0.038 0.000 2.045 163 Q HA -0.205 4.136 4.340 0.001 0.000 0.206 163 Q C 1.634 177.651 176.000 0.027 0.000 0.991 163 Q CA 1.188 56.983 55.803 -0.012 0.000 0.851 163 Q CB 0.025 28.729 28.738 -0.057 0.000 0.911 163 Q HN 0.423 nan 8.270 nan 0.000 0.418 164 L N 0.571 121.849 121.223 0.091 0.000 1.994 164 L HA -0.079 4.261 4.340 0.001 0.000 0.208 164 L C 2.200 179.187 176.870 0.194 0.000 1.071 164 L CA 2.386 57.312 54.840 0.144 0.000 0.745 164 L CB -1.150 41.056 42.059 0.244 0.000 0.892 164 L HN 0.226 nan 8.230 nan 0.000 0.431 165 G N -1.338 107.604 108.800 0.237 0.000 2.442 165 G HA2 -0.283 3.678 3.960 0.001 0.000 0.219 165 G HA3 -0.283 3.678 3.960 0.001 0.000 0.219 165 G C 1.264 176.231 174.900 0.112 0.000 1.141 165 G CA 0.872 46.134 45.100 0.269 0.000 0.763 165 G HN 0.425 nan 8.290 nan 0.000 0.554 166 D N 0.124 120.559 120.400 0.059 0.000 2.123 166 D HA -0.093 4.548 4.640 0.001 0.000 0.196 166 D C 2.704 179.003 176.300 -0.001 0.000 0.992 166 D CA 0.707 54.718 54.000 0.018 0.000 0.833 166 D CB -0.349 40.450 40.800 -0.001 0.000 0.954 166 D HN 0.224 nan 8.370 nan 0.000 0.455 167 V N 0.967 120.880 119.914 -0.001 0.000 2.407 167 V HA -0.137 3.984 4.120 0.001 0.000 0.245 167 V C 2.470 178.509 176.094 -0.092 0.000 1.041 167 V CA 0.769 63.057 62.300 -0.021 0.000 1.040 167 V CB -0.202 31.639 31.823 0.031 0.000 0.671 167 V HN 0.199 nan 8.190 nan 0.000 0.455 168 I N 0.342 120.846 120.570 -0.111 0.000 2.264 168 I HA -0.262 3.909 4.170 0.001 0.000 0.248 168 I C 2.609 178.643 176.117 -0.139 0.000 1.111 168 I CA 1.839 63.027 61.300 -0.187 0.000 1.382 168 I CB -0.408 37.497 38.000 -0.159 0.000 1.060 168 I HN 0.393 nan 8.210 nan 0.000 0.418 169 E N 1.184 121.336 120.200 -0.079 0.000 2.058 169 E HA -0.260 4.090 4.350 0.001 0.000 0.194 169 E C 2.183 178.720 176.600 -0.106 0.000 0.997 169 E CA 1.590 57.943 56.400 -0.078 0.000 0.801 169 E CB -0.143 29.533 29.700 -0.040 0.000 0.746 169 E HN 0.340 nan 8.360 nan 0.000 0.450 170 Q N -0.273 119.482 119.800 -0.076 0.000 2.224 170 Q HA -0.081 4.259 4.340 0.001 0.000 0.203 170 Q C 2.433 178.371 176.000 -0.104 0.000 0.970 170 Q CA 1.143 56.914 55.803 -0.053 0.000 0.865 170 Q CB -0.102 28.640 28.738 0.007 0.000 0.922 170 Q HN 0.460 nan 8.270 nan 0.000 0.445 171 I N 0.489 120.971 120.570 -0.148 0.000 2.202 171 I HA -0.283 3.887 4.170 0.001 0.000 0.242 171 I C 2.145 178.136 176.117 -0.209 0.000 1.091 171 I CA 1.154 62.341 61.300 -0.188 0.000 1.368 171 I CB -0.107 37.737 38.000 -0.259 0.000 1.058 171 I HN 0.094 nan 8.210 nan 0.000 0.410 172 K N 0.234 120.512 120.400 -0.203 0.000 2.063 172 K HA -0.179 4.142 4.320 0.001 0.000 0.208 172 K C 2.073 178.529 176.600 -0.240 0.000 1.048 172 K CA 2.145 58.310 56.287 -0.203 0.000 0.928 172 K CB -0.383 32.011 32.500 -0.177 0.000 0.713 172 K HN 0.487 nan 8.250 nan 0.000 0.442 173 T N -2.184 112.195 114.554 -0.292 0.000 3.044 173 T HA -0.008 4.343 4.350 0.001 0.000 0.255 173 T C 0.533 174.821 174.700 -0.688 0.000 1.073 173 T CA 0.331 62.147 62.100 -0.473 0.000 1.125 173 T CB 0.135 68.684 68.868 -0.532 0.000 0.908 173 T HN 0.069 nan 8.240 nan 0.000 0.480 174 H N 1.297 120.281 119.070 -0.144 0.000 2.538 174 H HA 0.301 4.858 4.556 0.001 0.000 0.239 174 H C -2.212 172.979 175.328 -0.227 0.000 1.401 174 H CA -2.046 53.910 56.048 -0.153 0.000 1.499 174 H CB 1.440 31.152 29.762 -0.083 0.000 1.624 174 H HN 0.218 nan 8.280 nan 0.000 0.524 175 P HA -0.176 nan 4.420 nan 0.000 0.218 175 P C 0.670 177.707 177.300 -0.437 0.000 1.146 175 P CA 1.321 64.137 63.100 -0.473 0.000 0.813 175 P CB 0.097 31.344 31.700 -0.755 0.000 0.778 176 Y N -0.617 119.664 120.300 -0.031 0.000 2.495 176 Y HA 0.199 4.749 4.550 0.001 0.000 0.293 176 Y C 1.461 177.336 175.900 -0.041 0.000 1.186 176 Y CA -0.680 57.376 58.100 -0.073 0.000 1.266 176 Y CB 0.094 38.519 38.460 -0.058 0.000 1.101 176 Y HN -0.099 nan 8.280 nan 0.000 0.517 177 S N 1.077 116.819 115.700 0.072 0.000 2.549 177 S HA 0.149 4.620 4.470 0.001 0.000 0.279 177 S C 0.987 175.632 174.600 0.075 0.000 1.321 177 S CA -0.495 57.742 58.200 0.060 0.000 1.054 177 S CB 0.605 63.833 63.200 0.046 0.000 0.899 177 S HN 0.482 nan 8.310 nan 0.000 0.497 178 R N 2.911 123.452 120.500 0.068 0.000 2.480 178 R HA 0.245 4.586 4.340 0.001 0.000 0.277 178 R C 0.757 177.094 176.300 0.062 0.000 1.008 178 R CA 0.054 56.208 56.100 0.089 0.000 1.090 178 R CB 0.198 30.545 30.300 0.078 0.000 1.234 178 R HN 0.581 nan 8.270 nan 0.000 0.549 179 R N 0.027 120.555 120.500 0.047 0.000 2.572 179 R HA 0.228 4.568 4.340 0.001 0.000 0.370 179 R C -0.127 176.189 176.300 0.026 0.000 1.005 179 R CA -0.175 55.936 56.100 0.020 0.000 1.146 179 R CB 0.711 31.010 30.300 -0.003 0.000 1.390 179 R HN 0.023 nan 8.270 nan 0.000 0.553 180 L N 2.320 123.586 121.223 0.071 0.000 2.400 180 L HA 0.230 4.570 4.340 0.001 0.000 0.262 180 L C -0.290 176.657 176.870 0.129 0.000 1.309 180 L CA 0.531 55.442 54.840 0.119 0.000 1.186 180 L CB -0.387 41.784 42.059 0.187 0.000 1.375 180 L HN 0.059 nan 8.230 nan 0.000 0.433 181 I N 1.145 121.722 120.570 0.010 0.000 2.545 181 I HA 0.393 4.564 4.170 0.001 0.000 0.292 181 I C -0.503 175.480 176.117 -0.223 0.000 1.040 181 I CA -0.624 60.609 61.300 -0.112 0.000 1.068 181 I CB 2.811 40.747 38.000 -0.105 0.000 1.251 181 I HN -0.071 nan 8.210 nan 0.000 0.424 182 V N 4.774 124.403 119.914 -0.474 0.000 2.495 182 V HA 0.462 4.582 4.120 0.001 0.000 0.298 182 V C -0.207 175.609 176.094 -0.464 0.000 1.031 182 V CA -0.419 61.539 62.300 -0.570 0.000 0.871 182 V CB 1.895 33.134 31.823 -0.974 0.000 0.988 182 V HN 0.742 nan 8.190 nan 0.000 0.432 183 S N 3.507 119.062 115.700 -0.241 0.000 2.482 183 S HA 0.739 5.209 4.470 0.001 0.000 0.303 183 S C 0.527 175.279 174.600 0.253 0.000 1.091 183 S CA 0.175 58.358 58.200 -0.027 0.000 1.057 183 S CB 1.894 65.055 63.200 -0.064 0.000 1.031 183 S HN 0.986 nan 8.310 nan 0.000 0.485 184 A N 4.305 127.408 122.820 0.471 0.000 2.390 184 A HA 0.280 4.601 4.320 0.001 0.000 0.232 184 A C 0.176 178.085 177.584 0.543 0.000 1.233 184 A CA -0.512 51.892 52.037 0.612 0.000 0.907 184 A CB 0.055 19.493 19.000 0.730 0.000 0.967 184 A HN 0.840 nan 8.150 nan 0.000 0.512 185 W N 2.261 123.781 121.300 0.367 0.000 2.316 185 W HA 0.287 4.948 4.660 0.001 0.000 0.339 185 W C -0.885 175.850 176.519 0.360 0.000 1.002 185 W CA -0.693 56.816 57.345 0.274 0.000 1.465 185 W CB 0.309 29.887 29.460 0.198 0.000 1.300 185 W HN 0.160 nan 8.180 nan 0.000 0.378 186 N N 6.874 125.550 118.700 -0.040 0.000 2.420 186 N HA 0.130 4.870 4.740 0.001 0.000 0.249 186 N C -1.691 173.679 175.510 -0.233 0.000 1.033 186 N CA -1.529 51.455 53.050 -0.112 0.000 0.944 186 N CB 1.709 39.870 38.487 -0.544 0.000 1.113 186 N HN 0.163 nan 8.380 nan 0.000 0.502 187 P HA -0.080 nan 4.420 nan 0.000 0.223 187 P C 0.586 177.852 177.300 -0.058 0.000 1.151 187 P CA 1.100 64.201 63.100 0.002 0.000 0.787 187 P CB 0.351 32.157 31.700 0.177 0.000 0.788 188 E N 0.048 120.201 120.200 -0.080 0.000 2.072 188 E HA -0.143 4.207 4.350 0.001 0.000 0.190 188 E C 1.117 177.626 176.600 -0.151 0.000 0.982 188 E CA 0.950 57.293 56.400 -0.096 0.000 0.803 188 E CB -0.964 28.686 29.700 -0.083 0.000 0.755 188 E HN 0.208 nan 8.360 nan 0.000 0.453 189 D N 1.069 121.332 120.400 -0.229 0.000 2.312 189 D HA -0.063 4.578 4.640 0.001 0.000 0.211 189 D C 1.956 178.097 176.300 -0.264 0.000 0.964 189 D CA 0.438 54.289 54.000 -0.247 0.000 0.877 189 D CB 0.137 40.757 40.800 -0.300 0.000 0.924 189 D HN 0.070 nan 8.370 nan 0.000 0.515 190 V N 1.345 121.066 119.914 -0.322 0.000 2.871 190 V HA -0.089 4.031 4.120 0.001 0.000 0.256 190 V C -0.745 175.220 176.094 -0.214 0.000 1.082 190 V CA 1.177 63.223 62.300 -0.423 0.000 1.105 190 V CB -0.648 30.697 31.823 -0.797 0.000 0.713 190 V HN 0.142 nan 8.190 nan 0.000 0.473 191 P HA -0.050 nan 4.420 nan 0.000 0.220 191 P C 1.097 178.369 177.300 -0.047 0.000 1.152 191 P CA 1.227 64.300 63.100 -0.046 0.000 0.812 191 P CB -0.108 31.578 31.700 -0.022 0.000 0.792 192 T N -3.617 110.893 114.554 -0.073 0.000 3.218 192 T HA 0.502 4.852 4.350 0.001 0.000 0.241 192 T C 0.088 174.752 174.700 -0.060 0.000 0.929 192 T CA -0.277 61.792 62.100 -0.051 0.000 0.979 192 T CB -1.106 67.728 68.868 -0.056 0.000 1.129 192 T HN -0.152 nan 8.240 nan 0.000 0.559 193 M N 0.350 119.910 119.600 -0.066 0.000 2.518 193 M HA 0.658 5.139 4.480 0.001 0.000 0.300 193 M C 1.204 177.490 176.300 -0.022 0.000 1.175 193 M CA -0.984 54.268 55.300 -0.081 0.000 0.890 193 M CB 2.145 34.646 32.600 -0.165 0.000 1.710 193 M HN 0.165 nan 8.290 nan 0.000 0.453 194 A N 2.047 124.870 122.820 0.005 0.000 1.930 194 A HA 0.100 4.420 4.320 0.001 0.000 0.217 194 A C 0.546 178.200 177.584 0.117 0.000 1.175 194 A CA 1.362 53.483 52.037 0.140 0.000 0.627 194 A CB 0.093 19.284 19.000 0.318 0.000 0.815 194 A HN 0.601 nan 8.150 nan 0.000 0.443 195 L N 0.623 121.786 121.223 -0.101 0.000 2.492 195 L HA 0.360 4.701 4.340 0.001 0.000 0.259 195 L C -2.775 174.019 176.870 -0.127 0.000 1.229 195 L CA -1.816 52.960 54.840 -0.108 0.000 0.903 195 L CB 1.590 43.465 42.059 -0.307 0.000 1.114 195 L HN -0.059 nan 8.230 nan 0.000 0.494 196 P HA 0.135 nan 4.420 nan 0.000 0.264 196 P C -2.520 174.807 177.300 0.046 0.000 1.183 196 P CA -0.651 62.355 63.100 -0.157 0.000 0.763 196 P CB -0.396 31.187 31.700 -0.195 0.000 0.807 197 P HA -0.067 nan 4.420 nan 0.000 0.264 197 P C 0.657 178.198 177.300 0.401 0.000 1.179 197 P CA 0.111 63.353 63.100 0.237 0.000 0.763 197 P CB 0.376 32.267 31.700 0.318 0.000 0.806 198 C N 1.395 120.871 119.300 0.293 0.000 2.475 198 C HA -0.040 4.421 4.460 0.001 0.000 0.279 198 C C 1.262 176.269 174.990 0.028 0.000 1.322 198 C CA 0.646 59.719 59.018 0.093 0.000 1.734 198 C CB -1.700 25.962 27.740 -0.130 0.000 2.005 198 C HN 0.637 nan 8.230 nan 0.000 0.495 199 H N 0.601 119.947 119.070 0.460 0.000 2.882 199 H HA 0.161 4.717 4.556 0.001 0.000 0.258 199 H C 1.246 176.844 175.328 0.450 0.000 1.579 199 H CA -0.127 56.111 56.048 0.316 0.000 1.340 199 H CB 0.240 30.093 29.762 0.152 0.000 1.645 199 H HN 0.185 nan 8.280 nan 0.000 0.541 200 T N 1.944 116.781 114.554 0.473 0.000 2.746 200 T HA -0.067 4.283 4.350 0.001 0.000 0.267 200 T C 0.369 175.311 174.700 0.403 0.000 1.039 200 T CA 1.108 63.498 62.100 0.483 0.000 1.142 200 T CB -0.056 69.025 68.868 0.356 0.000 0.866 200 T HN 0.398 nan 8.240 nan 0.000 0.444 201 L N -1.501 119.914 121.223 0.321 0.000 2.869 201 L HA 0.643 4.984 4.340 0.001 0.000 0.265 201 L C -1.756 175.207 176.870 0.155 0.000 1.011 201 L CA -1.984 52.956 54.840 0.167 0.000 0.913 201 L CB 1.009 43.094 42.059 0.042 0.000 1.490 201 L HN 0.240 nan 8.230 nan 0.000 0.410 202 Y N -1.325 118.937 120.300 -0.062 0.000 2.588 202 Y HA 0.866 5.417 4.550 0.001 0.000 0.343 202 Y C -0.951 174.814 175.900 -0.226 0.000 1.065 202 Y CA -0.860 57.134 58.100 -0.177 0.000 1.038 202 Y CB 1.751 40.053 38.460 -0.263 0.000 1.297 202 Y HN 0.959 nan 8.280 nan 0.000 0.467 203 Q N 1.823 121.567 119.800 -0.093 0.000 2.305 203 Q HA 0.493 4.833 4.340 0.001 0.000 0.271 203 Q C -2.110 173.830 176.000 -0.099 0.000 1.046 203 Q CA -0.733 55.016 55.803 -0.089 0.000 0.798 203 Q CB 1.755 30.484 28.738 -0.014 0.000 1.286 203 Q HN 0.717 nan 8.270 nan 0.000 0.435 204 F N 2.383 122.414 119.950 0.134 0.000 2.371 204 F HA 0.418 4.946 4.527 0.001 0.000 0.329 204 F C -0.386 175.532 175.800 0.196 0.000 1.107 204 F CA -0.107 57.981 58.000 0.146 0.000 1.137 204 F CB 0.811 39.867 39.000 0.094 0.000 1.214 204 F HN 0.479 nan 8.300 nan 0.000 0.536 205 Y N 1.308 121.756 120.300 0.247 0.000 2.433 205 Y HA 0.669 5.219 4.550 0.001 0.000 0.337 205 Y C -1.915 174.069 175.900 0.139 0.000 1.026 205 Y CA -0.998 57.195 58.100 0.155 0.000 1.037 205 Y CB 1.520 40.044 38.460 0.107 0.000 1.245 205 Y HN 0.334 nan 8.280 nan 0.000 0.443 206 V N 6.949 126.689 119.914 -0.291 0.000 2.540 206 V HA 0.514 4.635 4.120 0.001 0.000 0.302 206 V C -0.958 174.963 176.094 -0.289 0.000 1.035 206 V CA -0.733 61.451 62.300 -0.193 0.000 0.873 206 V CB 1.724 33.450 31.823 -0.161 0.000 0.992 206 V HN 0.883 nan 8.190 nan 0.000 0.428 207 N N 2.550 121.188 118.700 -0.103 0.000 2.636 207 N HA 0.209 4.949 4.740 0.001 0.000 0.261 207 N C -1.503 174.050 175.510 0.071 0.000 1.195 207 N CA -0.525 52.534 53.050 0.015 0.000 0.902 207 N CB 1.981 40.420 38.487 -0.079 0.000 1.627 207 N HN 0.692 nan 8.380 nan 0.000 0.491 208 D N 1.913 122.365 120.400 0.085 0.000 2.689 208 D HA -0.145 4.495 4.640 0.001 0.000 0.237 208 D C 0.795 177.128 176.300 0.054 0.000 1.148 208 D CA 1.600 55.639 54.000 0.065 0.000 0.656 208 D CB -1.621 39.215 40.800 0.060 0.000 1.050 208 D HN 1.024 nan 8.370 nan 0.000 0.426 209 G N -0.153 108.674 108.800 0.045 0.000 2.337 209 G HA2 -0.372 3.589 3.960 0.001 0.000 0.290 209 G HA3 -0.372 3.589 3.960 0.001 0.000 0.290 209 G C 0.233 175.145 174.900 0.020 0.000 1.003 209 G CA 1.040 46.149 45.100 0.015 0.000 0.825 209 G HN 0.488 nan 8.290 nan 0.000 0.509 210 K N -0.895 119.527 120.400 0.038 0.000 2.259 210 K HA 0.610 4.930 4.320 0.001 0.000 0.252 210 K C -0.647 175.994 176.600 0.068 0.000 0.936 210 K CA -1.104 55.217 56.287 0.056 0.000 0.810 210 K CB 2.413 34.962 32.500 0.083 0.000 1.143 210 K HN 0.092 nan 8.250 nan 0.000 0.427 211 L N 1.415 122.682 121.223 0.073 0.000 2.295 211 L HA 0.341 4.681 4.340 0.001 0.000 0.285 211 L C -0.630 176.350 176.870 0.184 0.000 1.035 211 L CA 0.303 55.213 54.840 0.116 0.000 0.806 211 L CB 1.595 43.695 42.059 0.070 0.000 1.214 211 L HN 0.531 nan 8.230 nan 0.000 0.426 212 S N 4.625 120.490 115.700 0.275 0.000 2.677 212 S HA 0.793 5.263 4.470 0.001 0.000 0.304 212 S C -1.261 173.507 174.600 0.279 0.000 1.108 212 S CA -0.656 57.702 58.200 0.262 0.000 0.944 212 S CB 1.835 65.183 63.200 0.246 0.000 1.127 212 S HN 0.671 nan 8.310 nan 0.000 0.511 213 L N 1.605 122.945 121.223 0.196 0.000 2.493 213 L HA 0.527 4.867 4.340 0.001 0.000 0.265 213 L C -1.455 175.451 176.870 0.059 0.000 0.954 213 L CA -0.275 54.630 54.840 0.109 0.000 0.844 213 L CB 2.014 44.164 42.059 0.151 0.000 1.302 213 L HN 0.717 nan 8.230 nan 0.000 0.405 214 Q N 4.246 124.023 119.800 -0.039 0.000 2.353 214 Q HA 0.552 4.892 4.340 0.001 0.000 0.268 214 Q C -2.037 173.905 176.000 -0.097 0.000 1.045 214 Q CA -0.669 55.059 55.803 -0.125 0.000 0.811 214 Q CB 2.439 31.115 28.738 -0.104 0.000 1.305 214 Q HN 0.682 nan 8.270 nan 0.000 0.447 215 L N 5.010 126.123 121.223 -0.183 0.000 2.333 215 L HA 0.446 4.786 4.340 0.001 0.000 0.280 215 L C -1.798 175.005 176.870 -0.112 0.000 1.004 215 L CA -0.744 53.991 54.840 -0.175 0.000 0.820 215 L CB 1.254 43.068 42.059 -0.409 0.000 1.247 215 L HN 0.867 nan 8.230 nan 0.000 0.416 216 Y N 4.882 125.125 120.300 -0.095 0.000 2.454 216 Y HA 0.252 4.803 4.550 0.001 0.000 0.345 216 Y C -0.005 175.888 175.900 -0.012 0.000 0.970 216 Y CA -0.109 57.949 58.100 -0.071 0.000 1.204 216 Y CB 0.819 39.244 38.460 -0.058 0.000 1.122 216 Y HN 0.628 nan 8.280 nan 0.000 0.514 217 Q N 6.851 126.390 119.800 -0.434 0.000 2.425 217 Q HA 0.236 4.577 4.340 0.001 0.000 0.254 217 Q C 0.943 176.765 176.000 -0.296 0.000 1.032 217 Q CA -0.717 54.979 55.803 -0.178 0.000 0.798 217 Q CB 0.751 29.442 28.738 -0.078 0.000 1.210 217 Q HN 0.964 nan 8.270 nan 0.000 0.491 218 R N 1.429 121.892 120.500 -0.061 0.000 2.117 218 R HA -0.073 4.267 4.340 0.001 0.000 0.243 218 R C 0.327 176.706 176.300 0.131 0.000 1.143 218 R CA 1.450 57.596 56.100 0.077 0.000 0.968 218 R CB -0.000 30.414 30.300 0.190 0.000 0.863 218 R HN 0.321 nan 8.270 nan 0.000 0.444 219 S N -0.658 115.134 115.700 0.153 0.000 2.566 219 S HA 0.668 5.139 4.470 0.001 0.000 0.273 219 S C -1.576 173.139 174.600 0.191 0.000 1.157 219 S CA -0.353 57.987 58.200 0.233 0.000 0.938 219 S CB 1.947 65.310 63.200 0.272 0.000 1.087 219 S HN 0.498 nan 8.310 nan 0.000 0.474 220 A N 3.124 125.991 122.820 0.078 0.000 2.393 220 A HA 0.649 4.970 4.320 0.001 0.000 0.306 220 A C -1.097 176.197 177.584 -0.484 0.000 1.050 220 A CA -0.630 51.410 52.037 0.005 0.000 0.724 220 A CB 1.445 20.600 19.000 0.258 0.000 1.248 220 A HN 0.776 nan 8.150 nan 0.000 0.424 221 D N 3.076 123.377 120.400 -0.166 0.000 2.380 221 D HA 0.297 4.937 4.640 0.001 0.000 0.230 221 D C 0.890 177.235 176.300 0.076 0.000 1.154 221 D CA -0.210 53.743 54.000 -0.079 0.000 0.859 221 D CB 0.697 41.600 40.800 0.171 0.000 1.045 221 D HN 0.465 nan 8.370 nan 0.000 0.495 222 I N 3.540 124.128 120.570 0.030 0.000 2.127 222 I HA -0.253 3.917 4.170 0.001 0.000 0.241 222 I C 2.107 178.421 176.117 0.327 0.000 1.075 222 I CA 0.957 62.324 61.300 0.113 0.000 1.334 222 I CB -0.198 37.776 38.000 -0.044 0.000 1.040 222 I HN 0.445 nan 8.210 nan 0.000 0.405 223 F N 1.011 121.069 119.950 0.180 0.000 2.046 223 F HA -0.256 4.272 4.527 0.001 0.000 0.297 223 F C 2.245 178.132 175.800 0.145 0.000 1.123 223 F CA 1.792 59.884 58.000 0.154 0.000 1.199 223 F CB 0.037 39.030 39.000 -0.011 0.000 0.972 223 F HN -0.122 nan 8.300 nan 0.000 0.474 224 L N -1.199 120.056 121.223 0.053 0.000 2.298 224 L HA 0.121 4.461 4.340 0.001 0.000 0.209 224 L C 2.469 179.459 176.870 0.199 0.000 1.084 224 L CA 0.896 55.741 54.840 0.007 0.000 0.816 224 L CB -0.793 41.365 42.059 0.166 0.000 0.967 224 L HN 0.310 nan 8.230 nan 0.000 0.460 225 G N -0.818 108.126 108.800 0.241 0.000 2.570 225 G HA2 -0.048 3.912 3.960 0.001 0.000 0.209 225 G HA3 -0.048 3.912 3.960 0.001 0.000 0.209 225 G C 1.481 176.608 174.900 0.379 0.000 1.168 225 G CA 0.312 45.595 45.100 0.306 0.000 0.831 225 G HN 0.026 nan 8.290 nan 0.000 0.564 226 V N 2.392 122.515 119.914 0.349 0.000 2.392 226 V HA -0.107 4.014 4.120 0.001 0.000 0.249 226 V C 0.001 176.243 176.094 0.248 0.000 1.059 226 V CA 2.191 64.741 62.300 0.417 0.000 1.051 226 V CB -1.043 31.068 31.823 0.481 0.000 0.658 226 V HN 0.289 nan 8.190 nan 0.000 0.455 227 P HA -0.107 nan 4.420 nan 0.000 0.222 227 P C 1.427 178.624 177.300 -0.173 0.000 1.147 227 P CA 1.433 64.368 63.100 -0.275 0.000 0.790 227 P CB -0.077 31.332 31.700 -0.483 0.000 0.780 228 F N 0.029 119.989 119.950 0.018 0.000 2.179 228 F HA -0.012 4.516 4.527 0.001 0.000 0.292 228 F C 2.094 177.949 175.800 0.091 0.000 1.089 228 F CA 1.229 59.262 58.000 0.055 0.000 1.295 228 F CB -1.191 37.866 39.000 0.094 0.000 1.041 228 F HN -0.105 nan 8.300 nan 0.000 0.487 229 N N 0.809 119.760 118.700 0.418 0.000 2.094 229 N HA -0.213 4.527 4.740 0.001 0.000 0.191 229 N C 1.849 177.480 175.510 0.201 0.000 1.023 229 N CA 1.613 54.879 53.050 0.360 0.000 0.857 229 N CB -0.335 38.464 38.487 0.520 0.000 1.013 229 N HN 0.199 nan 8.380 nan 0.000 0.426 230 I N 1.312 121.984 120.570 0.170 0.000 2.151 230 I HA -0.296 3.874 4.170 0.001 0.000 0.243 230 I C 2.598 178.493 176.117 -0.371 0.000 1.080 230 I CA 1.162 62.421 61.300 -0.069 0.000 1.339 230 I CB -0.591 37.356 38.000 -0.089 0.000 1.039 230 I HN 0.188 nan 8.210 nan 0.000 0.409 231 A N 0.560 123.234 122.820 -0.243 0.000 1.902 231 A HA -0.188 4.133 4.320 0.001 0.000 0.217 231 A C 2.514 180.081 177.584 -0.028 0.000 1.181 231 A CA 2.217 54.145 52.037 -0.183 0.000 0.623 231 A CB -0.742 18.300 19.000 0.071 0.000 0.818 231 A HN 0.443 nan 8.150 nan 0.000 0.443 232 S N -0.882 114.789 115.700 -0.049 0.000 2.353 232 S HA -0.197 4.273 4.470 0.001 0.000 0.222 232 S C 1.841 176.168 174.600 -0.455 0.000 1.035 232 S CA 1.759 59.846 58.200 -0.189 0.000 1.025 232 S CB -0.711 62.336 63.200 -0.256 0.000 0.902 232 S HN 0.664 nan 8.310 nan 0.000 0.440 233 Y N 1.857 121.898 120.300 -0.431 0.000 2.242 233 Y HA -0.043 4.507 4.550 0.001 0.000 0.291 233 Y C 2.737 178.229 175.900 -0.681 0.000 1.137 233 Y CA 0.612 58.318 58.100 -0.655 0.000 1.181 233 Y CB -0.828 37.114 38.460 -0.864 0.000 0.989 233 Y HN 0.268 nan 8.280 nan 0.000 0.527 234 A N 0.137 122.526 122.820 -0.718 0.000 1.883 234 A HA -0.186 4.135 4.320 0.001 0.000 0.217 234 A C 2.299 179.986 177.584 0.172 0.000 1.186 234 A CA 1.560 53.367 52.037 -0.383 0.000 0.624 234 A CB -1.099 17.551 19.000 -0.583 0.000 0.822 234 A HN 0.499 nan 8.150 nan 0.000 0.444 235 L N -0.686 120.718 121.223 0.303 0.000 1.989 235 L HA -0.188 4.153 4.340 0.001 0.000 0.211 235 L C 2.612 179.553 176.870 0.118 0.000 1.071 235 L CA 1.699 56.724 54.840 0.309 0.000 0.749 235 L CB -0.343 41.814 42.059 0.163 0.000 0.890 235 L HN 0.514 nan 8.230 nan 0.000 0.431 236 L N -0.540 120.659 121.223 -0.040 0.000 1.997 236 L HA -0.341 4.000 4.340 0.001 0.000 0.216 236 L C 2.507 179.397 176.870 0.034 0.000 1.074 236 L CA 2.438 57.237 54.840 -0.068 0.000 0.763 236 L CB -0.605 41.300 42.059 -0.258 0.000 0.890 236 L HN 0.385 nan 8.230 nan 0.000 0.434 237 T N -1.571 113.009 114.554 0.044 0.000 2.665 237 T HA -0.257 4.094 4.350 0.001 0.000 0.268 237 T C 1.722 176.461 174.700 0.065 0.000 1.035 237 T CA 1.511 63.677 62.100 0.111 0.000 1.151 237 T CB -0.466 68.450 68.868 0.079 0.000 0.862 237 T HN 0.466 nan 8.240 nan 0.000 0.438 238 H N 0.808 119.927 119.070 0.083 0.000 2.270 238 H HA 0.018 4.575 4.556 0.001 0.000 0.299 238 H C 2.479 177.807 175.328 0.002 0.000 1.077 238 H CA 1.344 57.427 56.048 0.058 0.000 1.294 238 H CB -0.586 29.204 29.762 0.048 0.000 1.371 238 H HN 0.279 nan 8.280 nan 0.000 0.491 239 L N 0.184 121.449 121.223 0.069 0.000 2.013 239 L HA -0.212 4.128 4.340 0.001 0.000 0.212 239 L C 2.800 179.616 176.870 -0.090 0.000 1.073 239 L CA 1.082 55.862 54.840 -0.100 0.000 0.753 239 L CB -0.576 41.374 42.059 -0.182 0.000 0.890 239 L HN 0.072 nan 8.230 nan 0.000 0.432 240 V N -0.024 119.848 119.914 -0.070 0.000 2.343 240 V HA -0.287 3.834 4.120 0.001 0.000 0.247 240 V C 2.711 178.741 176.094 -0.106 0.000 1.051 240 V CA 1.816 64.032 62.300 -0.140 0.000 1.036 240 V CB -0.987 30.721 31.823 -0.192 0.000 0.654 240 V HN 0.506 nan 8.190 nan 0.000 0.451 241 A N -0.838 121.968 122.820 -0.022 0.000 2.019 241 A HA -0.262 4.058 4.320 0.001 0.000 0.219 241 A C 2.081 179.686 177.584 0.035 0.000 1.164 241 A CA 2.112 54.145 52.037 -0.007 0.000 0.644 241 A CB -0.701 18.305 19.000 0.009 0.000 0.805 241 A HN 0.735 nan 8.150 nan 0.000 0.449 242 H N -0.374 118.669 119.070 -0.045 0.000 2.317 242 H HA 0.011 4.567 4.556 0.001 0.000 0.304 242 H C 1.978 177.288 175.328 -0.030 0.000 1.067 242 H CA 1.797 57.840 56.048 -0.008 0.000 1.352 242 H CB -0.168 29.582 29.762 -0.020 0.000 1.398 242 H HN 0.563 nan 8.280 nan 0.000 0.510 243 E N -0.604 119.545 120.200 -0.085 0.000 2.110 243 E HA -0.132 4.218 4.350 0.001 0.000 0.193 243 E C 1.175 177.660 176.600 -0.191 0.000 0.988 243 E CA 1.277 57.570 56.400 -0.177 0.000 0.804 243 E CB -0.118 29.452 29.700 -0.217 0.000 0.745 243 E HN 0.502 nan 8.360 nan 0.000 0.458 244 C N 0.420 119.617 119.300 -0.172 0.000 2.673 244 C HA 0.317 4.778 4.460 0.001 0.000 0.274 244 C C 1.423 176.324 174.990 -0.148 0.000 1.276 244 C CA 0.309 59.224 59.018 -0.173 0.000 1.701 244 C CB -0.934 26.696 27.740 -0.184 0.000 1.836 244 C HN 0.703 nan 8.230 nan 0.000 0.596 245 G N 1.251 109.966 108.800 -0.142 0.000 2.203 245 G HA2 -0.268 3.693 3.960 0.001 0.000 0.263 245 G HA3 -0.268 3.693 3.960 0.001 0.000 0.263 245 G C -0.002 174.860 174.900 -0.064 0.000 1.012 245 G CA 0.400 45.433 45.100 -0.113 0.000 0.749 245 G HN 0.564 nan 8.290 nan 0.000 0.512 246 L N -0.473 120.720 121.223 -0.050 0.000 2.448 246 L HA 0.587 4.927 4.340 0.001 0.000 0.258 246 L C 0.938 177.816 176.870 0.014 0.000 1.104 246 L CA -1.190 53.634 54.840 -0.026 0.000 0.800 246 L CB 0.424 42.459 42.059 -0.041 0.000 1.241 246 L HN 0.066 nan 8.230 nan 0.000 0.472 247 E N 0.019 120.234 120.200 0.024 0.000 2.342 247 E HA 0.256 4.607 4.350 0.001 0.000 0.257 247 E C -0.831 175.787 176.600 0.031 0.000 1.150 247 E CA -0.557 55.869 56.400 0.043 0.000 0.926 247 E CB 1.933 31.662 29.700 0.049 0.000 1.074 247 E HN 0.155 nan 8.360 nan 0.000 0.449 248 V N 0.742 120.667 119.914 0.018 0.000 2.567 248 V HA 0.421 4.542 4.120 0.001 0.000 0.289 248 V C 0.640 176.750 176.094 0.026 0.000 1.049 248 V CA 0.497 62.774 62.300 -0.039 0.000 0.969 248 V CB 1.396 33.108 31.823 -0.186 0.000 0.995 248 V HN 0.811 nan 8.190 nan 0.000 0.471 249 G N 4.294 113.128 108.800 0.056 0.000 2.930 249 G HA2 0.391 4.351 3.960 0.001 0.000 0.209 249 G HA3 0.391 4.351 3.960 0.001 0.000 0.209 249 G C -0.276 174.690 174.900 0.109 0.000 2.018 249 G CA -0.140 45.016 45.100 0.094 0.000 0.751 249 G HN 0.603 nan 8.290 nan 0.000 0.770 250 E N -0.985 119.295 120.200 0.135 0.000 2.277 250 E HA 0.508 4.858 4.350 0.001 0.000 0.266 250 E C -1.875 174.865 176.600 0.234 0.000 0.901 250 E CA -0.769 55.728 56.400 0.161 0.000 0.782 250 E CB 2.830 32.587 29.700 0.095 0.000 1.228 250 E HN 0.185 nan 8.360 nan 0.000 0.424 251 F N 2.749 122.775 119.950 0.126 0.000 2.411 251 F HA 0.496 5.024 4.527 0.001 0.000 0.352 251 F C -1.342 174.566 175.800 0.180 0.000 1.123 251 F CA -0.802 57.273 58.000 0.125 0.000 1.044 251 F CB 0.379 39.456 39.000 0.129 0.000 1.135 251 F HN 0.260 nan 8.300 nan 0.000 0.461 252 I N 6.014 126.253 120.570 -0.551 0.000 2.392 252 I HA 0.293 4.463 4.170 0.001 0.000 0.295 252 I C -0.705 174.915 176.117 -0.829 0.000 0.985 252 I CA -0.319 60.647 61.300 -0.557 0.000 1.221 252 I CB 1.482 39.307 38.000 -0.291 0.000 1.366 252 I HN 0.641 nan 8.210 nan 0.000 0.467 253 H N 4.296 122.953 119.070 -0.688 0.000 2.800 253 H HA 0.488 5.045 4.556 0.001 0.000 0.322 253 H C -1.181 173.853 175.328 -0.490 0.000 0.979 253 H CA -0.526 55.133 56.048 -0.649 0.000 1.277 253 H CB 0.932 30.450 29.762 -0.405 0.000 1.484 253 H HN 0.577 nan 8.280 nan 0.000 0.512 254 T N 5.485 119.836 114.554 -0.338 0.000 2.824 254 T HA 0.319 4.669 4.350 0.001 0.000 0.280 254 T C -0.823 173.512 174.700 -0.610 0.000 0.995 254 T CA -0.336 61.585 62.100 -0.298 0.000 1.009 254 T CB 0.611 69.388 68.868 -0.151 0.000 0.955 254 T HN 0.274 nan 8.240 nan 0.000 0.452 255 F N 0.161 119.941 119.950 -0.283 0.000 2.579 255 F HA 0.684 5.211 4.527 0.001 0.000 0.324 255 F C 1.109 176.634 175.800 -0.458 0.000 1.058 255 F CA -0.772 57.012 58.000 -0.360 0.000 0.944 255 F CB 1.588 40.463 39.000 -0.208 0.000 1.245 255 F HN 0.687 nan 8.300 nan 0.000 0.477 256 G N -0.527 108.144 108.800 -0.215 0.000 2.766 256 G HA2 0.040 4.000 3.960 0.001 0.000 0.206 256 G HA3 0.040 4.000 3.960 0.001 0.000 0.206 256 G C -0.753 174.228 174.900 0.135 0.000 2.072 256 G CA 0.057 45.075 45.100 -0.137 0.000 0.798 256 G HN 0.505 nan 8.290 nan 0.000 0.703 257 D N 1.597 122.214 120.400 0.362 0.000 2.411 257 D HA 0.497 5.137 4.640 0.001 0.000 0.225 257 D C -0.023 176.445 176.300 0.280 0.000 1.156 257 D CA -0.391 53.846 54.000 0.394 0.000 0.874 257 D CB 0.614 41.623 40.800 0.348 0.000 1.034 257 D HN 0.317 nan 8.370 nan 0.000 0.502 258 A N 5.330 128.221 122.820 0.118 0.000 2.276 258 A HA 0.533 4.853 4.320 0.001 0.000 0.300 258 A C -0.201 177.343 177.584 -0.067 0.000 1.235 258 A CA -0.547 51.421 52.037 -0.116 0.000 0.867 258 A CB 0.379 19.114 19.000 -0.442 0.000 1.137 258 A HN 0.759 nan 8.150 nan 0.000 0.527 259 H N 1.133 120.186 119.070 -0.028 0.000 2.928 259 H HA 0.680 5.236 4.556 0.001 0.000 0.371 259 H C -2.090 173.259 175.328 0.035 0.000 1.186 259 H CA -1.183 54.859 56.048 -0.009 0.000 1.134 259 H CB 1.126 30.882 29.762 -0.009 0.000 1.824 259 H HN 0.446 nan 8.280 nan 0.000 0.554 260 L N 2.416 123.764 121.223 0.208 0.000 2.307 260 L HA 0.281 4.622 4.340 0.001 0.000 0.284 260 L C -0.124 176.863 176.870 0.196 0.000 1.023 260 L CA -0.973 53.995 54.840 0.213 0.000 0.810 260 L CB 1.365 43.530 42.059 0.175 0.000 1.231 260 L HN 0.625 nan 8.230 nan 0.000 0.423 261 M N 3.798 123.497 119.600 0.164 0.000 2.245 261 M HA 0.048 4.528 4.480 0.001 0.000 0.344 261 M C 1.364 177.649 176.300 -0.024 0.000 1.170 261 M CA 0.225 55.492 55.300 -0.055 0.000 1.135 261 M CB 0.578 32.943 32.600 -0.391 0.000 1.574 261 M HN 0.445 nan 8.290 nan 0.000 0.452 262 V N 3.417 123.301 119.914 -0.050 0.000 2.913 262 V HA -0.151 3.969 4.120 0.001 0.000 0.260 262 V C 1.319 177.467 176.094 0.090 0.000 1.098 262 V CA 1.575 63.926 62.300 0.085 0.000 1.121 262 V CB -0.651 31.208 31.823 0.060 0.000 0.714 262 V HN 0.899 nan 8.190 nan 0.000 0.487 263 N N -1.175 117.512 118.700 -0.022 0.000 2.761 263 N HA 0.122 4.862 4.740 0.001 0.000 0.317 263 N C 0.235 175.778 175.510 0.055 0.000 1.546 263 N CA -0.232 52.817 53.050 -0.001 0.000 1.015 263 N CB -0.062 38.405 38.487 -0.034 0.000 1.343 263 N HN 0.661 nan 8.380 nan 0.000 0.504 264 H N -0.870 118.172 119.070 -0.046 0.000 3.650 264 H HA 0.203 4.760 4.556 0.001 0.000 0.260 264 H C 0.780 175.969 175.328 -0.232 0.000 1.194 264 H CA -0.325 55.606 56.048 -0.195 0.000 1.135 264 H CB 0.877 30.553 29.762 -0.143 0.000 1.612 264 H HN -0.007 nan 8.280 nan 0.000 0.703 265 L N 0.882 122.112 121.223 0.011 0.000 2.046 265 L HA -0.154 4.187 4.340 0.001 0.000 0.208 265 L C 1.856 178.680 176.870 -0.076 0.000 1.077 265 L CA 1.627 56.449 54.840 -0.030 0.000 0.747 265 L CB -0.270 41.791 42.059 0.004 0.000 0.896 265 L HN 0.271 nan 8.230 nan 0.000 0.432 266 D N -0.959 119.401 120.400 -0.066 0.000 2.084 266 D HA -0.179 4.461 4.640 0.001 0.000 0.194 266 D C 2.250 178.482 176.300 -0.112 0.000 0.990 266 D CA 1.023 54.982 54.000 -0.068 0.000 0.826 266 D CB -0.078 40.698 40.800 -0.040 0.000 0.971 266 D HN 0.263 nan 8.370 nan 0.000 0.453 267 Q N 0.318 119.996 119.800 -0.202 0.000 2.002 267 Q HA -0.133 4.207 4.340 0.001 0.000 0.204 267 Q C 2.184 178.013 176.000 -0.284 0.000 0.988 267 Q CA 0.822 56.443 55.803 -0.304 0.000 0.843 267 Q CB -0.460 27.878 28.738 -0.667 0.000 0.908 267 Q HN 0.229 nan 8.270 nan 0.000 0.420 268 I N 0.821 121.150 120.570 -0.402 0.000 2.264 268 I HA -0.285 3.886 4.170 0.001 0.000 0.248 268 I C 1.506 177.588 176.117 -0.058 0.000 1.111 268 I CA 1.653 62.865 61.300 -0.147 0.000 1.382 268 I CB -0.240 37.697 38.000 -0.105 0.000 1.060 268 I HN 0.120 nan 8.210 nan 0.000 0.418 269 K N -0.048 120.305 120.400 -0.079 0.000 2.063 269 K HA -0.232 4.088 4.320 0.001 0.000 0.208 269 K C 2.140 178.719 176.600 -0.035 0.000 1.048 269 K CA 1.467 57.722 56.287 -0.054 0.000 0.928 269 K CB -0.313 32.154 32.500 -0.055 0.000 0.713 269 K HN 0.352 nan 8.250 nan 0.000 0.442 270 E N 1.529 121.710 120.200 -0.033 0.000 2.058 270 E HA -0.268 4.082 4.350 0.001 0.000 0.194 270 E C 1.985 178.581 176.600 -0.006 0.000 0.997 270 E CA 1.508 57.902 56.400 -0.010 0.000 0.801 270 E CB 0.007 29.709 29.700 0.003 0.000 0.746 270 E HN 0.328 nan 8.360 nan 0.000 0.450 271 Q N 0.060 119.868 119.800 0.013 0.000 2.096 271 Q HA -0.131 4.209 4.340 0.001 0.000 0.204 271 Q C 2.554 178.537 176.000 -0.027 0.000 0.982 271 Q CA 1.365 57.179 55.803 0.019 0.000 0.850 271 Q CB -0.144 28.672 28.738 0.129 0.000 0.901 271 Q HN 0.307 nan 8.270 nan 0.000 0.422 272 L N 0.403 121.620 121.223 -0.010 0.000 2.450 272 L HA -0.189 4.152 4.340 0.001 0.000 0.225 272 L C 2.351 179.196 176.870 -0.042 0.000 1.145 272 L CA 0.619 55.443 54.840 -0.026 0.000 0.801 272 L CB -0.205 41.836 42.059 -0.030 0.000 0.924 272 L HN 0.145 nan 8.230 nan 0.000 0.447 273 S N -0.915 114.758 115.700 -0.045 0.000 2.406 273 S HA -0.000 4.470 4.470 0.001 0.000 0.228 273 S C 0.978 175.539 174.600 -0.065 0.000 1.020 273 S CA 0.569 58.747 58.200 -0.038 0.000 0.965 273 S CB -0.037 63.153 63.200 -0.017 0.000 0.798 273 S HN 0.376 nan 8.310 nan 0.000 0.488 274 R N 1.160 121.561 120.500 -0.165 0.000 2.615 274 R HA 0.322 4.663 4.340 0.001 0.000 0.270 274 R C -0.468 175.689 176.300 -0.238 0.000 1.081 274 R CA 0.176 56.059 56.100 -0.361 0.000 1.154 274 R CB 0.289 30.020 30.300 -0.949 0.000 1.063 274 R HN -0.017 nan 8.270 nan 0.000 0.519 275 T N 3.821 118.289 114.554 -0.144 0.000 2.788 275 T HA 0.245 4.596 4.350 0.001 0.000 0.296 275 T C -2.281 172.449 174.700 0.050 0.000 1.009 275 T CA -1.589 60.509 62.100 -0.003 0.000 0.949 275 T CB 1.386 70.304 68.868 0.083 0.000 0.946 275 T HN 0.333 nan 8.240 nan 0.000 0.453 276 P HA -0.016 nan 4.420 nan 0.000 0.267 276 P C 0.116 177.492 177.300 0.127 0.000 1.175 276 P CA 0.279 63.423 63.100 0.074 0.000 0.763 276 P CB 0.613 32.357 31.700 0.073 0.000 0.795 277 R N 2.739 123.323 120.500 0.140 0.000 2.943 277 R HA 0.562 4.903 4.340 0.001 0.000 0.246 277 R C -2.409 173.947 176.300 0.093 0.000 1.201 277 R CA -2.134 54.032 56.100 0.111 0.000 1.056 277 R CB -0.248 30.109 30.300 0.096 0.000 1.243 277 R HN 0.260 nan 8.270 nan 0.000 0.498 278 P HA 0.015 nan 4.420 nan 0.000 0.269 278 P C -0.878 176.478 177.300 0.092 0.000 1.209 278 P CA 0.171 63.316 63.100 0.076 0.000 0.776 278 P CB 0.549 32.285 31.700 0.060 0.000 0.876 279 A N 4.739 127.618 122.820 0.098 0.000 2.366 279 A HA 0.492 4.812 4.320 0.001 0.000 0.249 279 A C -1.997 175.652 177.584 0.107 0.000 1.084 279 A CA -1.035 51.069 52.037 0.112 0.000 0.794 279 A CB -1.013 18.046 19.000 0.099 0.000 1.034 279 A HN 0.415 nan 8.150 nan 0.000 0.491 280 P HA 0.330 nan 4.420 nan 0.000 0.274 280 P C -0.337 176.976 177.300 0.022 0.000 1.256 280 P CA -0.115 63.020 63.100 0.058 0.000 0.795 280 P CB 0.573 32.252 31.700 -0.035 0.000 1.038 281 T N 0.775 115.304 114.554 -0.042 0.000 2.823 281 T HA 0.430 4.780 4.350 0.001 0.000 0.279 281 T C -0.316 174.263 174.700 -0.203 0.000 0.998 281 T CA -0.329 61.733 62.100 -0.063 0.000 0.994 281 T CB 0.530 69.382 68.868 -0.027 0.000 0.960 281 T HN 0.176 nan 8.240 nan 0.000 0.448 282 L N 3.307 124.360 121.223 -0.284 0.000 2.375 282 L HA 0.567 4.907 4.340 0.001 0.000 0.271 282 L C -0.266 176.434 176.870 -0.284 0.000 1.107 282 L CA 0.152 54.708 54.840 -0.473 0.000 0.806 282 L CB 1.081 42.635 42.059 -0.842 0.000 1.146 282 L HN 0.597 nan 8.230 nan 0.000 0.447 283 Q N 3.982 123.641 119.800 -0.234 0.000 2.268 283 Q HA 0.495 4.835 4.340 0.001 0.000 0.266 283 Q C -1.874 174.053 176.000 -0.121 0.000 1.006 283 Q CA -0.515 55.202 55.803 -0.144 0.000 0.824 283 Q CB 1.875 30.555 28.738 -0.096 0.000 1.306 283 Q HN 0.630 nan 8.270 nan 0.000 0.424 284 L N 2.661 123.808 121.223 -0.128 0.000 2.317 284 L HA 0.425 4.765 4.340 0.001 0.000 0.281 284 L C 0.406 177.220 176.870 -0.094 0.000 1.024 284 L CA -0.692 54.061 54.840 -0.146 0.000 0.810 284 L CB 1.509 43.339 42.059 -0.382 0.000 1.240 284 L HN 0.646 nan 8.230 nan 0.000 0.427 285 N N 4.428 123.082 118.700 -0.076 0.000 2.355 285 N HA -0.041 4.700 4.740 0.001 0.000 0.282 285 N C -1.801 173.721 175.510 0.021 0.000 1.374 285 N CA -0.917 52.082 53.050 -0.084 0.000 0.929 285 N CB 0.834 39.175 38.487 -0.244 0.000 1.278 285 N HN 0.370 nan 8.380 nan 0.000 0.491 286 P HA 0.000 nan 4.420 nan 0.000 0.237 286 P C -0.063 177.251 177.300 0.025 0.000 1.178 286 P CA 0.569 63.745 63.100 0.126 0.000 0.766 286 P CB 0.353 32.110 31.700 0.096 0.000 0.876 287 D N -0.456 119.904 120.400 -0.067 0.000 2.197 287 D HA -0.019 4.622 4.640 0.001 0.000 0.212 287 D C 0.849 176.923 176.300 -0.377 0.000 0.963 287 D CA 0.686 54.605 54.000 -0.135 0.000 0.864 287 D CB -0.161 40.603 40.800 -0.060 0.000 1.009 287 D HN 0.155 nan 8.370 nan 0.000 0.479 288 K N 0.926 121.168 120.400 -0.263 0.000 2.350 288 K HA 0.020 4.340 4.320 0.001 0.000 0.279 288 K C 0.752 177.216 176.600 -0.226 0.000 1.027 288 K CA 0.128 56.299 56.287 -0.194 0.000 0.969 288 K CB 0.620 33.030 32.500 -0.149 0.000 0.954 288 K HN 0.130 nan 8.250 nan 0.000 0.474 289 H N 0.936 120.138 119.070 0.219 0.000 2.521 289 H HA -0.018 4.538 4.556 0.001 0.000 0.267 289 H C -0.158 175.220 175.328 0.083 0.000 0.963 289 H CA -0.284 55.831 56.048 0.112 0.000 1.175 289 H CB 0.145 29.838 29.762 -0.114 0.000 1.450 289 H HN 0.632 nan 8.280 nan 0.000 0.472 290 D N 2.781 123.302 120.400 0.202 0.000 2.433 290 D HA -0.041 4.599 4.640 0.001 0.000 0.274 290 D C 1.494 177.862 176.300 0.113 0.000 1.344 290 D CA -0.123 53.934 54.000 0.094 0.000 0.989 290 D CB 0.296 41.173 40.800 0.127 0.000 1.116 290 D HN 0.402 nan 8.370 nan 0.000 0.533 291 I N 0.650 121.103 120.570 -0.195 0.000 2.676 291 I HA -0.122 4.048 4.170 0.001 0.000 0.259 291 I C 1.513 177.596 176.117 -0.057 0.000 1.194 291 I CA 0.516 61.580 61.300 -0.393 0.000 1.473 291 I CB -0.341 37.299 38.000 -0.601 0.000 1.096 291 I HN 0.061 nan 8.210 nan 0.000 0.443 292 F N 1.871 121.888 119.950 0.111 0.000 2.216 292 F HA -0.095 4.432 4.527 0.001 0.000 0.300 292 F C 1.145 177.057 175.800 0.187 0.000 1.085 292 F CA 0.720 58.815 58.000 0.158 0.000 1.326 292 F CB -0.719 38.337 39.000 0.094 0.000 1.027 292 F HN 0.188 nan 8.300 nan 0.000 0.497 293 D N -0.471 120.137 120.400 0.346 0.000 3.133 293 D HA 0.128 4.768 4.640 0.001 0.000 0.288 293 D C -0.651 175.845 176.300 0.325 0.000 1.346 293 D CA 0.135 54.274 54.000 0.232 0.000 0.934 293 D CB -0.189 40.695 40.800 0.140 0.000 1.042 293 D HN 0.084 nan 8.370 nan 0.000 0.506 294 F N 0.668 120.727 119.950 0.182 0.000 2.492 294 F HA 0.288 4.815 4.527 0.001 0.000 0.327 294 F C 0.168 176.083 175.800 0.192 0.000 1.079 294 F CA -0.879 57.205 58.000 0.140 0.000 0.967 294 F CB 2.174 41.240 39.000 0.110 0.000 1.169 294 F HN -0.168 nan 8.300 nan 0.000 0.472 295 D N 2.485 122.917 120.400 0.053 0.000 2.601 295 D HA 0.282 4.922 4.640 0.001 0.000 0.230 295 D C 0.943 177.258 176.300 0.024 0.000 1.106 295 D CA -0.463 53.599 54.000 0.104 0.000 0.873 295 D CB 1.441 42.287 40.800 0.077 0.000 1.515 295 D HN 0.340 nan 8.370 nan 0.000 0.468 296 M N 1.860 121.488 119.600 0.046 0.000 2.221 296 M HA -0.304 4.177 4.480 0.001 0.000 0.247 296 M C 1.561 177.841 176.300 -0.034 0.000 1.077 296 M CA 2.145 57.440 55.300 -0.008 0.000 1.064 296 M CB -1.630 30.980 32.600 0.016 0.000 1.325 296 M HN 0.600 nan 8.290 nan 0.000 0.405 297 K N -0.828 119.546 120.400 -0.044 0.000 2.365 297 K HA -0.074 4.246 4.320 0.001 0.000 0.199 297 K C 0.982 177.512 176.600 -0.117 0.000 1.045 297 K CA 1.321 57.568 56.287 -0.067 0.000 0.962 297 K CB -0.254 32.210 32.500 -0.060 0.000 0.759 297 K HN 0.272 nan 8.250 nan 0.000 0.469 298 D N 0.705 120.986 120.400 -0.198 0.000 2.347 298 D HA 0.116 4.757 4.640 0.001 0.000 0.213 298 D C 0.087 176.287 176.300 -0.167 0.000 0.985 298 D CA 0.606 54.395 54.000 -0.353 0.000 0.879 298 D CB 0.195 40.428 40.800 -0.944 0.000 0.919 298 D HN 0.256 nan 8.370 nan 0.000 0.526 299 I N 0.632 121.168 120.570 -0.057 0.000 2.499 299 I HA 0.282 4.453 4.170 0.001 0.000 0.288 299 I C -0.531 175.579 176.117 -0.012 0.000 1.048 299 I CA -0.841 60.462 61.300 0.004 0.000 1.062 299 I CB 1.946 39.966 38.000 0.033 0.000 1.238 299 I HN -0.265 nan 8.210 nan 0.000 0.426 300 K N 5.303 125.690 120.400 -0.022 0.000 2.551 300 K HA 0.687 5.007 4.320 0.001 0.000 0.269 300 K C -1.942 174.632 176.600 -0.044 0.000 0.949 300 K CA -0.935 55.357 56.287 0.009 0.000 0.849 300 K CB 2.207 34.697 32.500 -0.017 0.000 1.411 300 K HN 0.318 nan 8.250 nan 0.000 0.432 301 L N 2.713 123.917 121.223 -0.032 0.000 2.272 301 L HA 0.443 4.784 4.340 0.001 0.000 0.289 301 L C -1.608 175.190 176.870 -0.120 0.000 1.032 301 L CA -0.741 53.971 54.840 -0.212 0.000 0.810 301 L CB 1.011 42.786 42.059 -0.474 0.000 1.205 301 L HN 0.671 nan 8.230 nan 0.000 0.422 302 L N 5.615 126.767 121.223 -0.119 0.000 2.317 302 L HA 0.529 4.869 4.340 0.001 0.000 0.281 302 L C 0.382 177.246 176.870 -0.011 0.000 1.024 302 L CA -0.162 54.650 54.840 -0.048 0.000 0.810 302 L CB 1.133 43.165 42.059 -0.044 0.000 1.240 302 L HN 0.675 nan 8.230 nan 0.000 0.427 303 N N 1.441 120.155 118.700 0.022 0.000 2.783 303 N HA -0.296 4.444 4.740 0.001 0.000 0.247 303 N C -0.921 174.649 175.510 0.099 0.000 1.089 303 N CA 0.476 53.551 53.050 0.041 0.000 0.690 303 N CB -1.442 37.063 38.487 0.030 0.000 0.991 303 N HN 0.535 nan 8.380 nan 0.000 0.552 304 Y N 1.602 121.865 120.300 -0.063 0.000 2.383 304 Y HA 0.361 4.911 4.550 0.001 0.000 0.344 304 Y C -0.094 175.782 175.900 -0.039 0.000 0.986 304 Y CA -0.913 57.148 58.100 -0.064 0.000 1.175 304 Y CB 0.707 39.103 38.460 -0.106 0.000 1.152 304 Y HN -0.022 nan 8.280 nan 0.000 0.511 305 D N 8.958 129.178 120.400 -0.298 0.000 2.456 305 D HA 0.291 4.932 4.640 0.001 0.000 0.287 305 D C -2.904 173.150 176.300 -0.411 0.000 1.186 305 D CA -1.812 51.993 54.000 -0.326 0.000 0.916 305 D CB 0.916 41.629 40.800 -0.146 0.000 1.029 305 D HN 0.314 nan 8.370 nan 0.000 0.498 306 P HA 0.225 nan 4.420 nan 0.000 0.282 306 P C -0.087 177.117 177.300 -0.161 0.000 1.259 306 P CA -0.436 62.411 63.100 -0.422 0.000 0.826 306 P CB 1.045 32.369 31.700 -0.626 0.000 1.064 307 Y N 0.704 120.918 120.300 -0.142 0.000 2.546 307 Y HA 0.028 4.579 4.550 0.001 0.000 0.351 307 Y C -1.205 174.652 175.900 -0.072 0.000 1.266 307 Y CA -0.820 57.234 58.100 -0.077 0.000 1.487 307 Y CB -1.050 37.391 38.460 -0.032 0.000 1.365 307 Y HN 0.345 nan 8.280 nan 0.000 0.642 308 P HA -0.036 nan 4.420 nan 0.000 0.270 308 P C -1.042 176.308 177.300 0.083 0.000 1.221 308 P CA 0.179 63.316 63.100 0.062 0.000 0.788 308 P CB 0.392 32.134 31.700 0.069 0.000 0.904 309 A N 2.087 124.944 122.820 0.062 0.000 2.280 309 A HA 0.543 4.863 4.320 0.001 0.000 0.268 309 A C -0.098 177.541 177.584 0.091 0.000 1.111 309 A CA -0.272 51.804 52.037 0.065 0.000 0.814 309 A CB -0.015 19.019 19.000 0.057 0.000 1.093 309 A HN 0.456 nan 8.150 nan 0.000 0.498 310 I N 0.928 121.566 120.570 0.114 0.000 2.468 310 I HA 0.230 4.400 4.170 0.001 0.000 0.284 310 I C 0.066 176.305 176.117 0.203 0.000 1.038 310 I CA -0.570 60.837 61.300 0.178 0.000 1.083 310 I CB 1.485 39.662 38.000 0.296 0.000 1.223 310 I HN 0.646 nan 8.210 nan 0.000 0.443 311 K N 4.576 125.066 120.400 0.150 0.000 2.489 311 K HA 0.447 4.767 4.320 0.001 0.000 0.278 311 K C -0.416 176.294 176.600 0.184 0.000 1.000 311 K CA 0.198 56.570 56.287 0.142 0.000 1.012 311 K CB 0.812 33.370 32.500 0.097 0.000 0.903 311 K HN 0.813 nan 8.250 nan 0.000 0.485 312 A N 5.492 128.440 122.820 0.214 0.000 2.486 312 A HA 0.530 4.850 4.320 0.001 0.000 0.300 312 A C -2.659 175.060 177.584 0.226 0.000 1.048 312 A CA -1.432 50.732 52.037 0.213 0.000 0.696 312 A CB 1.224 20.398 19.000 0.290 0.000 1.278 312 A HN 0.521 nan 8.150 nan 0.000 0.405 313 P HA 0.395 nan 4.420 nan 0.000 0.271 313 P C -0.495 176.965 177.300 0.267 0.000 1.216 313 P CA -0.206 63.003 63.100 0.182 0.000 0.776 313 P CB 0.704 32.472 31.700 0.114 0.000 0.881 314 V N 1.348 121.363 119.914 0.169 0.000 2.465 314 V HA 0.485 4.605 4.120 0.001 0.000 0.279 314 V C 0.704 176.821 176.094 0.039 0.000 1.045 314 V CA -1.062 61.330 62.300 0.154 0.000 0.938 314 V CB 0.625 32.507 31.823 0.098 0.000 0.986 314 V HN 0.714 nan 8.190 nan 0.000 0.467 315 A N 5.093 127.927 122.820 0.023 0.000 2.451 315 A HA 0.583 4.904 4.320 0.001 0.000 0.266 315 A C 0.178 177.686 177.584 -0.126 0.000 1.119 315 A CA -0.252 51.744 52.037 -0.069 0.000 0.786 315 A CB 0.052 19.012 19.000 -0.068 0.000 1.061 315 A HN 1.143 nan 8.150 nan 0.000 0.503 316 V N 0.000 119.768 119.914 -0.244 0.000 2.409 316 V HA 0.000 4.120 4.120 0.001 0.000 0.244 316 V CA 0.000 62.029 62.300 -0.452 0.000 1.235 316 V CB 0.000 31.394 31.823 -0.716 0.000 1.184 316 V HN 0.000 nan 8.190 nan 0.000 0.556