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 3e5r_1_A DATA FIRST_RESID 2 DATA SEQUENCE GKIKIGINGF GRIGRLVARV ALQSEDVELV AVNDPFITTD YMTYMFKYDT DATA SEQUENCE VHGQWKHSDI KIKDSKTLLL GEKPVTVFGI RNPDEIPWAE AGAEYVVEST DATA SEQUENCE GVFTDKEKAA AHLKGGAKKV VISAPSKDAP MFVCGVNEDK YTSDIDIVSN DATA SEQUENCE ASCTTNCLAP LAKVIHDNFG IIEGLMTTVH AITATQKTVD GPSSKDWRGG DATA SEQUENCE RAASFNIIPS STGAAKAVGK VLPDLNGKLT GMSFRVPTVD VSVVDLTVRI DATA SEQUENCE EKAASYDAIK SAIKSASEGK LKGIIGYVEE DLVSTDFVGD SRSSIFDAKA DATA SEQUENCE GIALNDNFVK LVAWYDNEWG YSNRVIDLIR HMAKTQ 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 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.957 3.960 -0.006 0.000 0.244 2 G C 0.000 174.910 174.900 0.016 0.000 0.946 2 G CA 0.000 45.108 45.100 0.014 0.000 0.502 3 K N 0.422 120.833 120.400 0.017 0.000 2.559 3 K HA 0.087 4.403 4.320 -0.006 0.000 0.279 3 K C 0.367 176.982 176.600 0.025 0.000 0.967 3 K CA 0.325 56.622 56.287 0.016 0.000 1.000 3 K CB 1.213 33.724 32.500 0.018 0.000 0.890 3 K HN 0.275 nan 8.250 nan 0.000 0.501 4 I N 3.161 123.740 120.570 0.016 0.000 2.436 4 I HA -0.006 4.161 4.170 -0.006 0.000 0.289 4 I C 0.358 176.500 176.117 0.042 0.000 1.083 4 I CA 0.047 61.367 61.300 0.033 0.000 1.372 4 I CB 0.150 38.124 38.000 -0.043 0.000 1.408 4 I HN 0.308 nan 8.210 nan 0.000 0.516 5 K N 8.339 128.788 120.400 0.082 0.000 2.227 5 K HA 0.577 4.893 4.320 -0.006 0.000 0.280 5 K C -0.387 176.263 176.600 0.082 0.000 1.041 5 K CA -0.401 55.927 56.287 0.068 0.000 0.905 5 K CB 1.548 34.087 32.500 0.065 0.000 1.068 5 K HN 0.594 nan 8.250 nan 0.000 0.470 6 I N -1.821 118.772 120.570 0.037 0.000 3.002 6 I HA 0.761 4.928 4.170 -0.006 0.000 0.310 6 I C -0.420 175.677 176.117 -0.033 0.000 1.087 6 I CA -0.945 60.354 61.300 -0.001 0.000 1.017 6 I CB 2.439 40.416 38.000 -0.038 0.000 1.226 6 I HN 0.547 nan 8.210 nan 0.000 0.443 7 G N 3.579 112.278 108.800 -0.169 0.000 2.519 7 G HA2 0.750 4.706 3.960 -0.006 0.000 0.307 7 G HA3 0.750 4.706 3.960 -0.006 0.000 0.307 7 G C -1.384 173.355 174.900 -0.268 0.000 1.266 7 G CA -0.820 44.170 45.100 -0.185 0.000 0.970 7 G HN 0.630 nan 8.290 nan 0.000 0.481 8 I N 1.037 121.606 120.570 -0.001 0.000 2.436 8 I HA 0.267 4.434 4.170 -0.006 0.000 0.289 8 I C -0.856 175.426 176.117 0.276 0.000 1.010 8 I CA -0.918 60.426 61.300 0.073 0.000 1.098 8 I CB 2.392 40.492 38.000 0.166 0.000 1.266 8 I HN 0.334 nan 8.210 nan 0.000 0.434 9 N N 4.371 123.210 118.700 0.232 0.000 2.444 9 N HA 0.635 5.371 4.740 -0.006 0.000 0.262 9 N C -0.384 175.337 175.510 0.351 0.000 0.974 9 N CA 0.153 53.447 53.050 0.408 0.000 0.933 9 N CB 1.450 40.224 38.487 0.478 0.000 1.137 9 N HN 0.861 nan 8.380 nan 0.000 0.498 10 G N 2.836 111.854 108.800 0.364 0.000 3.383 10 G HA2 -0.188 3.769 3.960 -0.006 0.000 0.685 10 G HA3 -0.188 3.769 3.960 -0.006 0.000 0.685 10 G C -0.859 174.252 174.900 0.351 0.000 1.104 10 G CA -0.799 44.494 45.100 0.322 0.000 0.957 10 G HN 0.485 nan 8.290 nan 0.000 0.461 11 F N 3.912 123.945 119.950 0.139 0.000 2.640 11 F HA 0.542 5.066 4.527 -0.005 0.000 0.331 11 F C 1.146 176.995 175.800 0.082 0.000 1.200 11 F CA -0.027 58.035 58.000 0.102 0.000 1.278 11 F CB 0.020 39.069 39.000 0.083 0.000 1.571 11 F HN 0.656 nan 8.300 nan 0.000 0.576 12 G N 1.220 110.047 108.800 0.045 0.000 2.736 12 G HA2 0.192 4.149 3.960 -0.006 0.000 0.229 12 G HA3 0.192 4.149 3.960 -0.006 0.000 0.229 12 G C 0.987 175.840 174.900 -0.078 0.000 1.380 12 G CA -0.421 44.670 45.100 -0.015 0.000 1.040 12 G HN 0.109 nan 8.290 nan 0.000 0.568 13 R N -0.726 119.763 120.500 -0.018 0.000 2.094 13 R HA -0.081 4.255 4.340 -0.006 0.000 0.239 13 R C 2.429 178.737 176.300 0.014 0.000 1.137 13 R CA 0.974 57.077 56.100 0.004 0.000 0.943 13 R CB -0.969 29.362 30.300 0.051 0.000 0.850 13 R HN 0.422 nan 8.270 nan 0.000 0.433 14 I N -0.162 120.437 120.570 0.049 0.000 2.202 14 I HA -0.109 4.057 4.170 -0.006 0.000 0.242 14 I C 2.436 178.578 176.117 0.042 0.000 1.091 14 I CA 1.560 62.911 61.300 0.086 0.000 1.368 14 I CB -1.849 36.243 38.000 0.153 0.000 1.058 14 I HN 0.223 nan 8.210 nan 0.000 0.410 15 G N 1.240 110.062 108.800 0.037 0.000 2.476 15 G HA2 -0.264 3.692 3.960 -0.006 0.000 0.218 15 G HA3 -0.264 3.692 3.960 -0.006 0.000 0.218 15 G C 1.859 176.730 174.900 -0.049 0.000 1.164 15 G CA 0.535 45.670 45.100 0.059 0.000 0.768 15 G HN 0.338 nan 8.290 nan 0.000 0.560 16 R N -0.158 120.141 120.500 -0.336 0.000 2.075 16 R HA 0.094 4.431 4.340 -0.006 0.000 0.232 16 R C 2.638 178.894 176.300 -0.074 0.000 1.126 16 R CA 0.900 56.714 56.100 -0.476 0.000 0.963 16 R CB -0.490 29.418 30.300 -0.654 0.000 0.858 16 R HN 0.356 nan 8.270 nan 0.000 0.435 17 L N 0.254 121.457 121.223 -0.033 0.000 2.156 17 L HA -0.080 4.257 4.340 -0.006 0.000 0.208 17 L C 2.380 179.262 176.870 0.020 0.000 1.095 17 L CA 0.546 55.428 54.840 0.071 0.000 0.770 17 L CB -0.333 41.779 42.059 0.088 0.000 0.914 17 L HN -0.019 nan 8.230 nan 0.000 0.439 18 V N 0.359 120.263 119.914 -0.017 0.000 2.407 18 V HA -0.264 3.852 4.120 -0.006 0.000 0.248 18 V C 2.764 178.863 176.094 0.009 0.000 1.055 18 V CA 1.755 64.020 62.300 -0.057 0.000 1.049 18 V CB -0.609 31.191 31.823 -0.039 0.000 0.662 18 V HN 0.468 nan 8.190 nan 0.000 0.455 19 A N -0.202 122.674 122.820 0.093 0.000 1.902 19 A HA -0.209 4.108 4.320 -0.006 0.000 0.217 19 A C 2.375 180.069 177.584 0.182 0.000 1.181 19 A CA 1.631 53.753 52.037 0.142 0.000 0.623 19 A CB -0.454 18.696 19.000 0.251 0.000 0.818 19 A HN 0.490 nan 8.150 nan 0.000 0.443 20 R N -0.607 120.049 120.500 0.260 0.000 2.073 20 R HA -0.101 4.236 4.340 -0.006 0.000 0.234 20 R C 2.088 178.604 176.300 0.359 0.000 1.134 20 R CA 1.564 57.895 56.100 0.385 0.000 0.952 20 R CB -0.707 29.881 30.300 0.481 0.000 0.850 20 R HN 0.405 nan 8.270 nan 0.000 0.433 21 V N 1.226 121.219 119.914 0.132 0.000 2.287 21 V HA -0.287 3.829 4.120 -0.006 0.000 0.248 21 V C 2.532 178.645 176.094 0.033 0.000 1.053 21 V CA 2.052 64.339 62.300 -0.021 0.000 1.027 21 V CB -0.877 30.774 31.823 -0.285 0.000 0.646 21 V HN 0.421 nan 8.190 nan 0.000 0.447 22 A N -0.123 122.714 122.820 0.028 0.000 1.865 22 A HA -0.180 4.137 4.320 -0.006 0.000 0.217 22 A C 2.065 179.709 177.584 0.101 0.000 1.191 22 A CA 1.877 53.932 52.037 0.030 0.000 0.623 22 A CB -0.647 18.360 19.000 0.011 0.000 0.826 22 A HN 0.411 nan 8.150 nan 0.000 0.444 23 L N -0.240 121.091 121.223 0.181 0.000 2.265 23 L HA -0.140 4.196 4.340 -0.006 0.000 0.215 23 L C 2.426 179.518 176.870 0.370 0.000 1.117 23 L CA 1.710 56.732 54.840 0.303 0.000 0.782 23 L CB -0.976 41.306 42.059 0.371 0.000 0.914 23 L HN 0.512 nan 8.230 nan 0.000 0.441 24 Q N -1.388 118.555 119.800 0.240 0.000 2.402 24 Q HA 0.069 4.406 4.340 -0.006 0.000 0.206 24 Q C 1.048 177.070 176.000 0.037 0.000 0.919 24 Q CA 0.222 56.018 55.803 -0.013 0.000 0.923 24 Q CB 0.257 28.943 28.738 -0.087 0.000 1.048 24 Q HN 0.545 nan 8.270 nan 0.000 0.515 25 S N 0.258 115.997 115.700 0.065 0.000 2.614 25 S HA 0.080 4.547 4.470 -0.006 0.000 0.265 25 S C 0.737 175.371 174.600 0.056 0.000 1.303 25 S CA -0.514 57.709 58.200 0.039 0.000 1.000 25 S CB 0.949 64.154 63.200 0.008 0.000 0.935 25 S HN 0.128 nan 8.310 nan 0.000 0.551 26 E N -0.033 120.189 120.200 0.036 0.000 2.460 26 E HA 0.020 4.367 4.350 -0.006 0.000 0.200 26 E C 0.779 177.392 176.600 0.021 0.000 1.011 26 E CA -0.046 56.377 56.400 0.038 0.000 0.912 26 E CB -0.015 29.704 29.700 0.030 0.000 0.953 26 E HN 0.722 nan 8.360 nan 0.000 0.494 27 D N 1.317 121.721 120.400 0.006 0.000 2.084 27 D HA -0.057 4.580 4.640 -0.006 0.000 0.199 27 D C 0.731 177.019 176.300 -0.019 0.000 0.981 27 D CA 0.990 54.981 54.000 -0.014 0.000 0.841 27 D CB 0.594 41.373 40.800 -0.035 0.000 0.997 27 D HN 0.029 nan 8.370 nan 0.000 0.454 28 V N -0.239 119.663 119.914 -0.020 0.000 2.919 28 V HA 0.477 4.593 4.120 -0.006 0.000 0.316 28 V C -1.058 175.039 176.094 0.005 0.000 1.077 28 V CA -0.670 61.615 62.300 -0.025 0.000 0.977 28 V CB 2.106 33.888 31.823 -0.069 0.000 1.039 28 V HN 0.119 nan 8.190 nan 0.000 0.441 29 E N 4.360 124.566 120.200 0.009 0.000 2.185 29 E HA 0.379 4.726 4.350 -0.006 0.000 0.261 29 E C -1.281 175.329 176.600 0.018 0.000 0.879 29 E CA -0.727 55.687 56.400 0.023 0.000 0.756 29 E CB 1.777 31.495 29.700 0.029 0.000 1.152 29 E HN 0.921 nan 8.360 nan 0.000 0.416 30 L N 6.631 127.863 121.223 0.014 0.000 2.385 30 L HA 0.114 4.451 4.340 -0.006 0.000 0.281 30 L C 0.749 177.622 176.870 0.004 0.000 1.106 30 L CA -0.071 54.771 54.840 0.004 0.000 0.856 30 L CB 0.910 42.959 42.059 -0.016 0.000 1.186 30 L HN 0.729 nan 8.230 nan 0.000 0.453 31 V N 1.834 121.767 119.914 0.031 0.000 3.621 31 V HA 0.570 4.687 4.120 -0.006 0.000 0.263 31 V C 0.488 176.610 176.094 0.046 0.000 1.272 31 V CA 0.621 62.945 62.300 0.039 0.000 1.080 31 V CB 0.164 32.030 31.823 0.072 0.000 0.816 31 V HN 0.739 nan 8.190 nan 0.000 0.451 32 A N -0.627 122.252 122.820 0.098 0.000 2.605 32 A HA 0.803 5.119 4.320 -0.006 0.000 0.294 32 A C -1.363 176.348 177.584 0.211 0.000 1.062 32 A CA -0.320 51.794 52.037 0.129 0.000 0.682 32 A CB 1.983 21.196 19.000 0.355 0.000 1.278 32 A HN 0.528 nan 8.150 nan 0.000 0.410 33 V N 1.301 121.269 119.914 0.091 0.000 2.760 33 V HA 0.596 4.713 4.120 -0.006 0.000 0.309 33 V C -0.725 175.455 176.094 0.143 0.000 1.077 33 V CA -0.665 61.697 62.300 0.104 0.000 0.910 33 V CB 2.261 33.941 31.823 -0.238 0.000 1.008 33 V HN 0.985 nan 8.190 nan 0.000 0.424 34 N N 2.373 121.250 118.700 0.295 0.000 2.354 34 N HA 0.610 5.346 4.740 -0.006 0.000 0.287 34 N C -1.780 173.872 175.510 0.237 0.000 1.016 34 N CA -0.306 52.902 53.050 0.263 0.000 0.871 34 N CB 1.697 40.346 38.487 0.271 0.000 1.299 34 N HN 0.732 nan 8.380 nan 0.000 0.482 35 D N 3.561 124.068 120.400 0.177 0.000 2.369 35 D HA 0.175 4.811 4.640 -0.006 0.000 0.212 35 D C -2.421 173.979 176.300 0.167 0.000 1.326 35 D CA -0.960 53.176 54.000 0.227 0.000 0.933 35 D CB 2.212 43.156 40.800 0.239 0.000 1.516 35 D HN 0.390 nan 8.370 nan 0.000 0.557 36 P HA 0.107 nan 4.420 nan 0.000 0.249 36 P C 0.906 178.088 177.300 -0.197 0.000 1.229 36 P CA 0.091 63.157 63.100 -0.057 0.000 0.788 36 P CB 0.014 31.628 31.700 -0.145 0.000 1.072 37 F N 1.033 121.057 119.950 0.124 0.000 2.727 37 F HA 0.293 4.817 4.527 -0.006 0.000 0.302 37 F C 1.318 177.225 175.800 0.178 0.000 1.097 37 F CA -0.097 57.986 58.000 0.137 0.000 1.330 37 F CB 0.156 39.236 39.000 0.133 0.000 1.084 37 F HN -0.154 nan 8.300 nan 0.000 0.578 38 I N -3.308 117.430 120.570 0.280 0.000 2.586 38 I HA 0.407 4.573 4.170 -0.006 0.000 0.288 38 I C -0.068 176.172 176.117 0.205 0.000 1.147 38 I CA -0.636 60.840 61.300 0.293 0.000 1.047 38 I CB 1.162 39.256 38.000 0.158 0.000 1.244 38 I HN -0.353 nan 8.210 nan 0.000 0.429 39 T N 3.727 118.432 114.554 0.251 0.000 2.716 39 T HA 0.009 4.356 4.350 -0.006 0.000 0.335 39 T C 1.399 176.172 174.700 0.122 0.000 1.081 39 T CA 0.800 62.994 62.100 0.157 0.000 1.073 39 T CB 0.829 69.790 68.868 0.155 0.000 0.993 39 T HN 0.837 nan 8.240 nan 0.000 0.547 40 T N 1.575 116.164 114.554 0.057 0.000 2.777 40 T HA -0.107 4.240 4.350 -0.006 0.000 0.266 40 T C 1.775 176.513 174.700 0.064 0.000 1.040 40 T CA 1.006 63.113 62.100 0.011 0.000 1.141 40 T CB -0.211 68.643 68.868 -0.024 0.000 0.868 40 T HN 0.550 nan 8.240 nan 0.000 0.444 41 D N -0.047 120.415 120.400 0.102 0.000 2.097 41 D HA -0.098 4.539 4.640 -0.006 0.000 0.195 41 D C 1.850 178.305 176.300 0.259 0.000 0.989 41 D CA 1.015 55.100 54.000 0.142 0.000 0.827 41 D CB -0.206 40.663 40.800 0.114 0.000 0.966 41 D HN 0.294 nan 8.370 nan 0.000 0.456 42 Y N 1.287 121.656 120.300 0.115 0.000 2.224 42 Y HA -0.121 4.426 4.550 -0.006 0.000 0.289 42 Y C 2.253 178.311 175.900 0.264 0.000 1.146 42 Y CA 0.923 59.131 58.100 0.180 0.000 1.182 42 Y CB -0.647 37.899 38.460 0.144 0.000 0.983 42 Y HN -0.083 nan 8.280 nan 0.000 0.524 43 M N -0.357 119.360 119.600 0.195 0.000 2.108 43 M HA -0.232 4.245 4.480 -0.006 0.000 0.261 43 M C 2.160 178.588 176.300 0.214 0.000 1.066 43 M CA 2.568 57.931 55.300 0.105 0.000 1.107 43 M CB -0.373 32.172 32.600 -0.093 0.000 1.356 43 M HN 0.456 nan 8.290 nan 0.000 0.406 44 T N -2.027 112.642 114.554 0.191 0.000 2.788 44 T HA -0.250 4.097 4.350 -0.006 0.000 0.268 44 T C 1.603 176.480 174.700 0.295 0.000 1.044 44 T CA 1.541 63.766 62.100 0.208 0.000 1.139 44 T CB -0.970 67.993 68.868 0.159 0.000 0.867 44 T HN 0.633 nan 8.240 nan 0.000 0.454 45 Y N 1.624 122.077 120.300 0.256 0.000 2.184 45 Y HA 0.142 4.689 4.550 -0.006 0.000 0.290 45 Y C 2.484 178.556 175.900 0.286 0.000 1.129 45 Y CA 1.159 59.454 58.100 0.325 0.000 1.144 45 Y CB -0.338 38.376 38.460 0.423 0.000 0.995 45 Y HN 0.088 nan 8.280 nan 0.000 0.513 46 M N -1.091 118.651 119.600 0.237 0.000 2.213 46 M HA -0.162 4.315 4.480 -0.006 0.000 0.263 46 M C 2.002 178.312 176.300 0.016 0.000 1.062 46 M CA 1.860 57.191 55.300 0.051 0.000 1.105 46 M CB -0.471 32.131 32.600 0.004 0.000 1.385 46 M HN 0.451 nan 8.290 nan 0.000 0.417 47 F N 0.931 120.888 119.950 0.011 0.000 2.234 47 F HA -0.110 4.414 4.527 -0.005 0.000 0.296 47 F C 2.364 178.079 175.800 -0.142 0.000 1.089 47 F CA 1.415 59.380 58.000 -0.057 0.000 1.343 47 F CB -0.040 39.011 39.000 0.084 0.000 1.040 47 F HN -0.080 nan 8.300 nan 0.000 0.498 48 K N -0.543 119.757 120.400 -0.167 0.000 2.001 48 K HA -0.136 4.180 4.320 -0.006 0.000 0.208 48 K C -0.325 175.935 176.600 -0.567 0.000 1.048 48 K CA 1.052 57.100 56.287 -0.399 0.000 0.932 48 K CB -0.262 31.938 32.500 -0.499 0.000 0.715 48 K HN 0.191 nan 8.250 nan 0.000 0.437 49 Y N 0.642 120.800 120.300 -0.237 0.000 2.342 49 Y HA 0.314 4.860 4.550 -0.006 0.000 0.334 49 Y C -0.443 175.334 175.900 -0.206 0.000 1.067 49 Y CA -1.084 56.880 58.100 -0.228 0.000 1.128 49 Y CB 1.423 39.687 38.460 -0.325 0.000 1.200 49 Y HN 0.014 nan 8.280 nan 0.000 0.464 50 D N 0.999 121.412 120.400 0.022 0.000 2.890 50 D HA 0.136 4.773 4.640 -0.006 0.000 0.233 50 D C 0.176 176.469 176.300 -0.012 0.000 1.306 50 D CA -0.167 53.828 54.000 -0.009 0.000 0.929 50 D CB 2.175 42.966 40.800 -0.014 0.000 1.512 50 D HN 0.609 nan 8.370 nan 0.000 0.568 51 T N 1.725 116.270 114.554 -0.016 0.000 2.699 51 T HA -0.136 4.210 4.350 -0.006 0.000 0.268 51 T C 1.598 176.236 174.700 -0.102 0.000 1.036 51 T CA 1.712 63.789 62.100 -0.038 0.000 1.147 51 T CB 0.193 69.047 68.868 -0.023 0.000 0.862 51 T HN 0.388 nan 8.240 nan 0.000 0.446 52 V N -0.061 119.747 119.914 -0.176 0.000 3.085 52 V HA 0.102 4.218 4.120 -0.006 0.000 0.245 52 V C 1.507 177.282 176.094 -0.532 0.000 1.114 52 V CA 0.702 62.784 62.300 -0.363 0.000 1.108 52 V CB -0.217 31.326 31.823 -0.467 0.000 0.798 52 V HN 0.517 nan 8.190 nan 0.000 0.471 53 H N 1.018 120.016 119.070 -0.119 0.000 2.529 53 H HA 0.493 5.046 4.556 -0.005 0.000 0.277 53 H C 1.204 176.424 175.328 -0.179 0.000 1.004 53 H CA 0.676 56.607 56.048 -0.196 0.000 1.167 53 H CB 0.039 29.662 29.762 -0.232 0.000 1.445 53 H HN 0.629 nan 8.280 nan 0.000 0.554 54 G N 1.353 110.111 108.800 -0.070 0.000 2.829 54 G HA2 -0.258 3.699 3.960 -0.006 0.000 0.628 54 G HA3 -0.258 3.699 3.960 -0.006 0.000 0.628 54 G C -0.381 174.500 174.900 -0.031 0.000 1.412 54 G CA -0.495 44.574 45.100 -0.052 0.000 0.864 54 G HN 0.448 nan 8.290 nan 0.000 0.544 55 Q N -0.408 119.385 119.800 -0.012 0.000 2.352 55 Q HA 0.272 4.609 4.340 -0.006 0.000 0.260 55 Q C 0.321 176.302 176.000 -0.031 0.000 0.976 55 Q CA -0.709 55.076 55.803 -0.029 0.000 0.881 55 Q CB 0.539 29.293 28.738 0.026 0.000 1.235 55 Q HN 0.706 nan 8.270 nan 0.000 0.419 56 W N 5.827 126.967 121.300 -0.267 0.000 2.419 56 W HA 0.159 4.816 4.660 -0.005 0.000 0.312 56 W C -0.905 175.563 176.519 -0.085 0.000 1.323 56 W CA -0.006 57.217 57.345 -0.203 0.000 1.293 56 W CB 0.583 29.843 29.460 -0.332 0.000 1.324 56 W HN 0.798 nan 8.180 nan 0.000 0.512 57 K N 3.231 123.420 120.400 -0.352 0.000 2.447 57 K HA -0.083 4.234 4.320 -0.006 0.000 0.205 57 K C 1.282 177.655 176.600 -0.377 0.000 1.059 57 K CA -0.161 55.974 56.287 -0.252 0.000 1.065 57 K CB 0.282 32.696 32.500 -0.142 0.000 0.885 57 K HN 0.462 nan 8.250 nan 0.000 0.545 58 H N 1.619 120.119 119.070 -0.950 0.000 2.353 58 H HA -0.049 4.504 4.556 -0.006 0.000 0.300 58 H C 0.523 175.667 175.328 -0.305 0.000 1.090 58 H CA 1.632 57.233 56.048 -0.744 0.000 1.327 58 H CB 0.367 29.373 29.762 -1.259 0.000 1.383 58 H HN 0.125 nan 8.280 nan 0.000 0.508 59 S N -1.402 114.209 115.700 -0.148 0.000 2.651 59 S HA 0.281 4.747 4.470 -0.006 0.000 0.279 59 S C -1.032 173.717 174.600 0.249 0.000 1.148 59 S CA -0.956 57.298 58.200 0.091 0.000 0.837 59 S CB 2.263 65.625 63.200 0.270 0.000 1.138 59 S HN 0.211 nan 8.310 nan 0.000 0.478 60 D N 0.005 120.505 120.400 0.167 0.000 2.339 60 D HA 0.468 5.104 4.640 -0.006 0.000 0.245 60 D C -0.792 175.631 176.300 0.205 0.000 1.115 60 D CA -0.295 53.801 54.000 0.160 0.000 0.917 60 D CB 0.495 41.349 40.800 0.090 0.000 1.192 60 D HN 0.565 nan 8.370 nan 0.000 0.428 61 I N 3.023 123.701 120.570 0.181 0.000 2.418 61 I HA 0.313 4.480 4.170 -0.006 0.000 0.287 61 I C -0.035 176.137 176.117 0.091 0.000 1.008 61 I CA -0.700 60.684 61.300 0.140 0.000 1.104 61 I CB 1.220 39.325 38.000 0.175 0.000 1.264 61 I HN 0.301 nan 8.210 nan 0.000 0.438 62 K N 5.250 125.681 120.400 0.053 0.000 2.533 62 K HA 0.668 4.984 4.320 -0.006 0.000 0.272 62 K C -1.544 175.064 176.600 0.014 0.000 0.985 62 K CA -0.958 55.355 56.287 0.043 0.000 0.876 62 K CB 2.414 34.939 32.500 0.042 0.000 1.452 62 K HN 0.214 nan 8.250 nan 0.000 0.439 63 I N 1.995 122.576 120.570 0.018 0.000 2.331 63 I HA 0.229 4.396 4.170 -0.006 0.000 0.292 63 I C 1.398 177.511 176.117 -0.006 0.000 0.998 63 I CA -0.213 61.086 61.300 -0.002 0.000 1.267 63 I CB 1.490 39.496 38.000 0.010 0.000 1.386 63 I HN 0.778 nan 8.210 nan 0.000 0.476 64 K N 3.344 123.730 120.400 -0.023 0.000 2.166 64 K HA 0.007 4.323 4.320 -0.006 0.000 0.201 64 K C -0.313 176.275 176.600 -0.020 0.000 1.052 64 K CA 1.359 57.634 56.287 -0.021 0.000 0.969 64 K CB 0.373 32.855 32.500 -0.031 0.000 0.761 64 K HN 0.896 nan 8.250 nan 0.000 0.459 65 D N -1.731 118.651 120.400 -0.029 0.000 4.356 65 D HA 0.070 4.707 4.640 -0.006 0.000 0.212 65 D C -1.151 175.129 176.300 -0.033 0.000 1.367 65 D CA -0.313 53.672 54.000 -0.026 0.000 0.791 65 D CB -0.555 40.229 40.800 -0.026 0.000 1.503 65 D HN -0.004 nan 8.370 nan 0.000 0.800 66 S N 0.520 116.197 115.700 -0.038 0.000 3.294 66 S HA -0.115 4.352 4.470 -0.006 0.000 0.853 66 S C 0.667 175.222 174.600 -0.075 0.000 1.111 66 S CA 0.276 58.450 58.200 -0.044 0.000 1.104 66 S CB -0.124 63.059 63.200 -0.029 0.000 0.765 66 S HN 0.673 nan 8.310 nan 0.000 0.265 67 K N -1.589 118.748 120.400 -0.106 0.000 3.577 67 K HA -0.244 4.073 4.320 -0.006 0.000 0.300 67 K C -0.141 176.340 176.600 -0.199 0.000 1.235 67 K CA 2.000 58.184 56.287 -0.172 0.000 1.028 67 K CB -1.615 30.805 32.500 -0.133 0.000 1.306 67 K HN 0.760 nan 8.250 nan 0.000 0.432 68 T N 0.882 115.350 114.554 -0.142 0.000 3.031 68 T HA 0.494 4.841 4.350 -0.006 0.000 0.305 68 T C -1.043 173.590 174.700 -0.111 0.000 0.985 68 T CA -0.788 61.231 62.100 -0.135 0.000 1.008 68 T CB 1.679 70.487 68.868 -0.101 0.000 1.005 68 T HN -0.034 nan 8.240 nan 0.000 0.444 69 L N 3.260 124.402 121.223 -0.135 0.000 2.344 69 L HA 0.632 4.968 4.340 -0.006 0.000 0.272 69 L C -0.805 176.006 176.870 -0.097 0.000 1.035 69 L CA -0.961 53.805 54.840 -0.123 0.000 0.807 69 L CB 1.282 43.229 42.059 -0.187 0.000 1.237 69 L HN 0.489 nan 8.230 nan 0.000 0.442 70 L N 4.723 125.908 121.223 -0.064 0.000 2.343 70 L HA 0.371 4.708 4.340 -0.006 0.000 0.278 70 L C -0.837 176.026 176.870 -0.012 0.000 0.996 70 L CA -0.299 54.521 54.840 -0.033 0.000 0.831 70 L CB 1.767 43.821 42.059 -0.010 0.000 1.232 70 L HN 0.371 nan 8.230 nan 0.000 0.413 71 L N 4.086 125.307 121.223 -0.003 0.000 2.417 71 L HA 0.432 4.769 4.340 -0.006 0.000 0.258 71 L C 1.069 178.002 176.870 0.105 0.000 1.088 71 L CA 0.276 55.156 54.840 0.066 0.000 0.975 71 L CB 0.226 42.310 42.059 0.041 0.000 1.341 71 L HN 0.956 nan 8.230 nan 0.000 0.431 72 G N 3.415 112.269 108.800 0.089 0.000 3.226 72 G HA2 -0.332 3.625 3.960 -0.006 0.000 0.270 72 G HA3 -0.332 3.625 3.960 -0.006 0.000 0.270 72 G C 0.595 175.518 174.900 0.037 0.000 1.592 72 G CA 0.462 45.599 45.100 0.063 0.000 1.055 72 G HN 0.483 nan 8.290 nan 0.000 0.582 73 E N 1.059 121.278 120.200 0.031 0.000 2.676 73 E HA 0.315 4.662 4.350 -0.006 0.000 0.222 73 E C 0.410 177.020 176.600 0.017 0.000 0.968 73 E CA 0.660 57.072 56.400 0.020 0.000 1.090 73 E CB 0.197 29.907 29.700 0.016 0.000 1.066 73 E HN 0.732 nan 8.360 nan 0.000 0.496 74 K N 1.016 121.430 120.400 0.023 0.000 2.240 74 K HA 0.465 4.782 4.320 -0.006 0.000 0.271 74 K C -2.536 174.059 176.600 -0.008 0.000 1.018 74 K CA -2.046 54.251 56.287 0.015 0.000 0.874 74 K CB 1.410 33.931 32.500 0.034 0.000 1.098 74 K HN -0.190 nan 8.250 nan 0.000 0.458 75 P HA 0.071 nan 4.420 nan 0.000 0.279 75 P C -0.848 176.413 177.300 -0.066 0.000 1.239 75 P CA -0.546 62.527 63.100 -0.045 0.000 0.789 75 P CB 1.326 33.004 31.700 -0.038 0.000 0.933 76 V N 3.286 123.136 119.914 -0.107 0.000 2.447 76 V HA 0.182 4.299 4.120 -0.006 0.000 0.292 76 V C 0.449 176.428 176.094 -0.192 0.000 1.021 76 V CA -0.411 61.806 62.300 -0.139 0.000 0.850 76 V CB 1.599 33.311 31.823 -0.184 0.000 1.005 76 V HN 0.520 nan 8.190 nan 0.000 0.426 77 T N 4.622 119.048 114.554 -0.214 0.000 2.916 77 T HA 0.348 4.694 4.350 -0.006 0.000 0.303 77 T C 0.004 174.396 174.700 -0.514 0.000 1.025 77 T CA 0.107 61.983 62.100 -0.374 0.000 1.142 77 T CB 0.998 69.593 68.868 -0.455 0.000 0.947 77 T HN 0.379 nan 8.240 nan 0.000 0.544 78 V N 4.985 124.575 119.914 -0.541 0.000 2.417 78 V HA 0.514 4.630 4.120 -0.006 0.000 0.291 78 V C -0.586 175.195 176.094 -0.522 0.000 1.024 78 V CA -0.785 61.240 62.300 -0.458 0.000 0.861 78 V CB 0.806 32.459 31.823 -0.283 0.000 0.985 78 V HN 0.677 nan 8.190 nan 0.000 0.436 79 F N 1.812 121.689 119.950 -0.121 0.000 2.483 79 F HA 0.768 5.292 4.527 -0.006 0.000 0.329 79 F C 0.995 176.742 175.800 -0.090 0.000 1.064 79 F CA -1.121 56.799 58.000 -0.134 0.000 0.986 79 F CB 2.048 40.910 39.000 -0.229 0.000 1.218 79 F HN 0.498 nan 8.300 nan 0.000 0.484 80 G N 2.671 111.558 108.800 0.145 0.000 4.885 80 G HA2 0.369 4.326 3.960 -0.006 0.000 0.263 80 G HA3 0.369 4.326 3.960 -0.006 0.000 0.263 80 G C -0.652 174.263 174.900 0.024 0.000 1.168 80 G CA -0.157 44.979 45.100 0.060 0.000 0.906 80 G HN 0.260 nan 8.290 nan 0.000 0.575 81 I N 0.186 120.767 120.570 0.019 0.000 2.440 81 I HA 0.382 4.549 4.170 -0.006 0.000 0.294 81 I C 1.205 177.331 176.117 0.016 0.000 0.995 81 I CA -0.509 60.769 61.300 -0.037 0.000 1.306 81 I CB 1.762 39.673 38.000 -0.149 0.000 1.407 81 I HN 0.221 nan 8.210 nan 0.000 0.501 82 R N 3.961 124.466 120.500 0.009 0.000 2.105 82 R HA 0.133 4.470 4.340 -0.006 0.000 0.214 82 R C 0.375 176.737 176.300 0.103 0.000 1.091 82 R CA 0.438 56.584 56.100 0.076 0.000 1.007 82 R CB 0.310 30.634 30.300 0.040 0.000 0.912 82 R HN 0.659 nan 8.270 nan 0.000 0.450 83 N N 1.275 119.977 118.700 0.005 0.000 2.422 83 N HA 0.094 4.831 4.740 -0.006 0.000 0.264 83 N C -2.240 173.173 175.510 -0.162 0.000 1.063 83 N CA -1.494 51.515 53.050 -0.068 0.000 0.959 83 N CB 1.721 40.163 38.487 -0.075 0.000 1.087 83 N HN 0.003 nan 8.380 nan 0.000 0.483 84 P HA -0.170 nan 4.420 nan 0.000 0.218 84 P C 0.519 177.651 177.300 -0.281 0.000 1.148 84 P CA 1.102 63.975 63.100 -0.379 0.000 0.822 84 P CB 0.107 31.290 31.700 -0.862 0.000 0.784 85 D N -0.767 119.481 120.400 -0.252 0.000 2.371 85 D HA -0.127 4.510 4.640 -0.006 0.000 0.234 85 D C 0.960 177.174 176.300 -0.144 0.000 1.049 85 D CA 0.720 54.621 54.000 -0.165 0.000 0.907 85 D CB -0.770 39.949 40.800 -0.136 0.000 0.891 85 D HN 0.278 nan 8.370 nan 0.000 0.531 86 E N -0.369 119.720 120.200 -0.184 0.000 2.601 86 E HA 0.218 4.564 4.350 -0.006 0.000 0.219 86 E C 0.175 176.567 176.600 -0.347 0.000 0.964 86 E CA -0.323 55.953 56.400 -0.208 0.000 1.050 86 E CB 0.871 30.472 29.700 -0.164 0.000 1.068 86 E HN 0.315 nan 8.360 nan 0.000 0.496 87 I N 4.622 124.911 120.570 -0.468 0.000 2.421 87 I HA 0.061 4.228 4.170 -0.006 0.000 0.291 87 I C -1.934 173.630 176.117 -0.921 0.000 1.089 87 I CA -1.623 59.108 61.300 -0.949 0.000 1.354 87 I CB 0.353 37.590 38.000 -1.272 0.000 1.413 87 I HN -0.226 nan 8.210 nan 0.000 0.513 88 P HA -0.014 nan 4.420 nan 0.000 0.230 88 P C 0.489 177.625 177.300 -0.273 0.000 1.791 88 P CA -0.110 62.735 63.100 -0.425 0.000 1.020 88 P CB -0.225 31.312 31.700 -0.272 0.000 1.977 89 W N 1.959 123.190 121.300 -0.116 0.000 2.325 89 W HA -0.221 4.435 4.660 -0.006 0.000 0.299 89 W C 2.469 179.015 176.519 0.046 0.000 1.215 89 W CA 0.975 58.327 57.345 0.011 0.000 1.244 89 W CB -1.143 28.320 29.460 0.005 0.000 1.140 89 W HN 0.222 nan 8.180 nan 0.000 0.523 90 A N 0.494 123.454 122.820 0.233 0.000 2.024 90 A HA -0.241 4.075 4.320 -0.006 0.000 0.220 90 A C 1.772 179.429 177.584 0.121 0.000 1.164 90 A CA 1.833 53.956 52.037 0.144 0.000 0.643 90 A CB -0.663 18.389 19.000 0.087 0.000 0.806 90 A HN 0.442 nan 8.150 nan 0.000 0.451 91 E N -0.379 119.892 120.200 0.119 0.000 2.106 91 E HA -0.095 4.252 4.350 -0.006 0.000 0.192 91 E C 2.118 178.801 176.600 0.139 0.000 0.984 91 E CA 1.002 57.470 56.400 0.113 0.000 0.806 91 E CB -0.223 29.547 29.700 0.116 0.000 0.750 91 E HN 0.631 nan 8.360 nan 0.000 0.458 92 A N 0.192 123.139 122.820 0.210 0.000 2.123 92 A HA 0.242 4.558 4.320 -0.006 0.000 0.214 92 A C 1.786 179.460 177.584 0.149 0.000 1.152 92 A CA 0.922 53.068 52.037 0.183 0.000 0.728 92 A CB -0.033 19.125 19.000 0.262 0.000 0.814 92 A HN 0.339 nan 8.150 nan 0.000 0.464 93 G N -1.899 106.995 108.800 0.156 0.000 2.131 93 G HA2 0.113 4.070 3.960 -0.006 0.000 0.223 93 G HA3 0.113 4.070 3.960 -0.006 0.000 0.223 93 G C 0.334 175.302 174.900 0.113 0.000 0.990 93 G CA 0.206 45.373 45.100 0.112 0.000 0.671 93 G HN 1.554 nan 8.290 nan 0.000 0.521 94 A N 0.131 123.052 122.820 0.168 0.000 2.444 94 A HA 0.642 4.959 4.320 -0.006 0.000 0.273 94 A C 1.070 178.669 177.584 0.025 0.000 1.136 94 A CA 1.115 53.215 52.037 0.105 0.000 0.799 94 A CB 0.429 19.512 19.000 0.138 0.000 1.081 94 A HN 0.615 nan 8.150 nan 0.000 0.509 95 E N 2.157 122.353 120.200 -0.005 0.000 2.140 95 E HA 0.006 4.353 4.350 -0.006 0.000 0.191 95 E C -0.752 175.691 176.600 -0.263 0.000 0.973 95 E CA 0.520 56.851 56.400 -0.115 0.000 0.829 95 E CB 0.085 29.726 29.700 -0.099 0.000 0.781 95 E HN 0.760 nan 8.360 nan 0.000 0.466 96 Y N 0.167 120.377 120.300 -0.151 0.000 2.341 96 Y HA 0.389 4.936 4.550 -0.005 0.000 0.337 96 Y C -0.550 175.144 175.900 -0.344 0.000 1.014 96 Y CA -0.888 57.092 58.100 -0.201 0.000 1.111 96 Y CB 2.009 40.376 38.460 -0.155 0.000 1.194 96 Y HN -0.244 nan 8.280 nan 0.000 0.462 97 V N 4.562 124.303 119.914 -0.287 0.000 2.448 97 V HA 0.344 4.461 4.120 -0.006 0.000 0.295 97 V C -0.599 175.297 176.094 -0.330 0.000 1.025 97 V CA -0.997 60.946 62.300 -0.596 0.000 0.859 97 V CB 1.737 32.909 31.823 -1.085 0.000 0.988 97 V HN 0.485 nan 8.190 nan 0.000 0.431 98 V N 3.970 123.722 119.914 -0.270 0.000 2.348 98 V HA 0.284 4.400 4.120 -0.006 0.000 0.270 98 V C 0.264 176.323 176.094 -0.059 0.000 1.037 98 V CA -0.444 61.791 62.300 -0.109 0.000 0.872 98 V CB 1.356 33.143 31.823 -0.059 0.000 1.002 98 V HN 0.911 nan 8.190 nan 0.000 0.464 99 E N 4.247 124.463 120.200 0.026 0.000 1.941 99 E HA 0.171 4.518 4.350 -0.006 0.000 0.275 99 E C 0.755 177.469 176.600 0.190 0.000 1.113 99 E CA -0.059 56.443 56.400 0.170 0.000 0.878 99 E CB 0.513 30.372 29.700 0.266 0.000 1.070 99 E HN 0.681 nan 8.360 nan 0.000 0.399 100 S N 1.241 117.058 115.700 0.196 0.000 2.664 100 S HA 0.012 4.478 4.470 -0.006 0.000 0.245 100 S C 1.214 175.910 174.600 0.160 0.000 1.019 100 S CA 0.119 58.421 58.200 0.171 0.000 0.996 100 S CB -0.106 63.185 63.200 0.151 0.000 0.878 100 S HN 0.436 nan 8.310 nan 0.000 0.493 101 T N -2.166 112.500 114.554 0.186 0.000 3.014 101 T HA 0.369 4.716 4.350 -0.006 0.000 0.263 101 T C 1.896 176.590 174.700 -0.010 0.000 1.078 101 T CA 1.188 63.350 62.100 0.102 0.000 1.135 101 T CB -0.691 68.243 68.868 0.110 0.000 0.895 101 T HN 1.267 nan 8.240 nan 0.000 0.480 102 G N 0.631 109.434 108.800 0.004 0.000 2.225 102 G HA2 -0.322 3.635 3.960 -0.006 0.000 0.254 102 G HA3 -0.322 3.635 3.960 -0.006 0.000 0.254 102 G C 0.916 175.748 174.900 -0.113 0.000 0.988 102 G CA 0.603 45.684 45.100 -0.033 0.000 0.625 102 G HN 1.491 nan 8.290 nan 0.000 0.527 103 V N -3.094 116.645 119.914 -0.292 0.000 3.483 103 V HA 0.702 4.819 4.120 -0.006 0.000 0.301 103 V C 0.813 176.596 176.094 -0.519 0.000 1.389 103 V CA 0.282 62.312 62.300 -0.450 0.000 1.101 103 V CB -0.497 30.954 31.823 -0.619 0.000 0.971 103 V HN 0.333 nan 8.190 nan 0.000 0.434 104 F N 1.219 121.217 119.950 0.079 0.000 2.749 104 F HA 0.356 4.879 4.527 -0.006 0.000 0.380 104 F C 1.789 177.635 175.800 0.077 0.000 1.365 104 F CA -0.228 57.817 58.000 0.076 0.000 1.186 104 F CB -0.041 39.017 39.000 0.095 0.000 1.080 104 F HN 0.158 nan 8.300 nan 0.000 0.513 105 T N -4.052 110.608 114.554 0.176 0.000 2.995 105 T HA -0.031 4.316 4.350 -0.006 0.000 0.269 105 T C 0.500 175.268 174.700 0.114 0.000 1.091 105 T CA 0.388 62.567 62.100 0.132 0.000 1.128 105 T CB -0.238 68.676 68.868 0.076 0.000 0.891 105 T HN -0.077 nan 8.240 nan 0.000 0.492 106 D N 1.924 122.392 120.400 0.113 0.000 2.455 106 D HA 0.100 4.736 4.640 -0.006 0.000 0.241 106 D C 1.176 177.529 176.300 0.089 0.000 1.138 106 D CA -0.086 53.965 54.000 0.086 0.000 0.877 106 D CB 1.026 41.875 40.800 0.081 0.000 1.187 106 D HN 0.294 nan 8.370 nan 0.000 0.451 107 K N 2.594 123.035 120.400 0.068 0.000 2.113 107 K HA -0.269 4.047 4.320 -0.006 0.000 0.208 107 K C 1.554 178.188 176.600 0.056 0.000 1.047 107 K CA 1.727 58.054 56.287 0.065 0.000 0.928 107 K CB 0.130 32.661 32.500 0.052 0.000 0.716 107 K HN 0.544 nan 8.250 nan 0.000 0.446 108 E N 0.865 121.092 120.200 0.045 0.000 2.047 108 E HA -0.193 4.154 4.350 -0.006 0.000 0.191 108 E C 1.725 178.335 176.600 0.015 0.000 0.987 108 E CA 1.489 57.906 56.400 0.028 0.000 0.799 108 E CB -0.076 29.639 29.700 0.025 0.000 0.752 108 E HN 0.257 nan 8.360 nan 0.000 0.449 109 K N 0.309 120.734 120.400 0.041 0.000 2.147 109 K HA -0.021 4.296 4.320 -0.006 0.000 0.205 109 K C 2.241 178.810 176.600 -0.052 0.000 1.049 109 K CA 1.102 57.401 56.287 0.020 0.000 0.936 109 K CB -0.172 32.431 32.500 0.171 0.000 0.722 109 K HN 0.286 nan 8.250 nan 0.000 0.446 110 A N 1.342 124.190 122.820 0.046 0.000 2.014 110 A HA 0.000 4.317 4.320 -0.006 0.000 0.218 110 A C 2.273 179.874 177.584 0.028 0.000 1.163 110 A CA 1.384 53.467 52.037 0.078 0.000 0.652 110 A CB -0.443 18.651 19.000 0.157 0.000 0.808 110 A HN 0.298 nan 8.150 nan 0.000 0.449 111 A N -0.087 122.737 122.820 0.007 0.000 2.125 111 A HA 0.206 4.522 4.320 -0.006 0.000 0.219 111 A C 2.297 179.858 177.584 -0.037 0.000 1.156 111 A CA 1.570 53.612 52.037 0.008 0.000 0.671 111 A CB -0.752 18.254 19.000 0.009 0.000 0.794 111 A HN 1.002 nan 8.150 nan 0.000 0.459 112 A N -0.710 122.022 122.820 -0.146 0.000 1.978 112 A HA -0.230 4.087 4.320 -0.006 0.000 0.220 112 A C 1.895 179.402 177.584 -0.129 0.000 1.170 112 A CA 1.605 53.522 52.037 -0.201 0.000 0.636 112 A CB -0.893 17.889 19.000 -0.364 0.000 0.810 112 A HN 0.675 nan 8.150 nan 0.000 0.448 113 H N -0.198 118.909 119.070 0.062 0.000 2.491 113 H HA 0.004 4.556 4.556 -0.006 0.000 0.290 113 H C 1.896 177.311 175.328 0.145 0.000 1.050 113 H CA 1.295 57.458 56.048 0.191 0.000 1.309 113 H CB -0.246 29.580 29.762 0.107 0.000 1.392 113 H HN 0.478 nan 8.280 nan 0.000 0.554 114 L N 0.265 121.579 121.223 0.151 0.000 2.141 114 L HA -0.137 4.200 4.340 -0.006 0.000 0.209 114 L C 2.550 179.465 176.870 0.075 0.000 1.094 114 L CA 0.891 55.785 54.840 0.089 0.000 0.763 114 L CB -0.292 41.793 42.059 0.044 0.000 0.908 114 L HN 0.072 nan 8.230 nan 0.000 0.437 115 K N 0.981 121.412 120.400 0.052 0.000 2.103 115 K HA -0.134 4.182 4.320 -0.006 0.000 0.207 115 K C 1.810 178.428 176.600 0.029 0.000 1.048 115 K CA 1.419 57.717 56.287 0.018 0.000 0.930 115 K CB -0.468 32.020 32.500 -0.020 0.000 0.716 115 K HN 0.283 nan 8.250 nan 0.000 0.444 116 G N -2.011 106.837 108.800 0.080 0.000 2.920 116 G HA2 0.206 4.162 3.960 -0.006 0.000 0.208 116 G HA3 0.206 4.162 3.960 -0.006 0.000 0.208 116 G C 0.802 175.773 174.900 0.118 0.000 1.159 116 G CA 0.379 45.516 45.100 0.061 0.000 0.784 116 G HN 0.510 nan 8.290 nan 0.000 0.535 117 G N -1.417 107.456 108.800 0.122 0.000 2.201 117 G HA2 0.143 4.100 3.960 -0.006 0.000 0.212 117 G HA3 0.143 4.100 3.960 -0.006 0.000 0.212 117 G C 0.585 175.541 174.900 0.094 0.000 0.994 117 G CA 0.129 45.286 45.100 0.096 0.000 0.644 117 G HN 1.250 nan 8.290 nan 0.000 0.508 118 A N 0.214 123.113 122.820 0.131 0.000 2.445 118 A HA 0.638 4.955 4.320 -0.006 0.000 0.242 118 A C 1.415 178.966 177.584 -0.054 0.000 1.075 118 A CA 1.021 53.055 52.037 -0.005 0.000 0.777 118 A CB 0.459 19.385 19.000 -0.124 0.000 1.013 118 A HN 0.161 nan 8.150 nan 0.000 0.493 119 K N 0.469 120.779 120.400 -0.149 0.000 2.214 119 K HA 0.129 4.446 4.320 -0.006 0.000 0.201 119 K C 0.010 176.499 176.600 -0.186 0.000 1.049 119 K CA 0.997 57.184 56.287 -0.168 0.000 0.978 119 K CB 0.062 32.420 32.500 -0.236 0.000 0.842 119 K HN 0.588 nan 8.250 nan 0.000 0.474 120 K N 0.954 121.179 120.400 -0.292 0.000 2.435 120 K HA 0.467 4.783 4.320 -0.006 0.000 0.251 120 K C -0.767 175.785 176.600 -0.080 0.000 0.954 120 K CA -0.824 55.358 56.287 -0.176 0.000 0.820 120 K CB 2.770 35.103 32.500 -0.280 0.000 1.292 120 K HN -0.277 nan 8.250 nan 0.000 0.436 121 V N 1.401 121.328 119.914 0.022 0.000 2.588 121 V HA 0.384 4.500 4.120 -0.006 0.000 0.304 121 V C -0.664 175.479 176.094 0.081 0.000 1.042 121 V CA -0.995 61.322 62.300 0.028 0.000 0.877 121 V CB 2.152 34.031 31.823 0.093 0.000 0.996 121 V HN 0.431 nan 8.190 nan 0.000 0.425 122 V N 6.064 126.010 119.914 0.053 0.000 2.350 122 V HA 0.449 4.566 4.120 -0.006 0.000 0.285 122 V C 0.000 176.139 176.094 0.075 0.000 1.014 122 V CA -0.381 61.958 62.300 0.064 0.000 0.831 122 V CB 1.536 33.365 31.823 0.010 0.000 1.000 122 V HN 0.701 nan 8.190 nan 0.000 0.433 123 I N 4.401 125.040 120.570 0.114 0.000 2.436 123 I HA 0.105 4.272 4.170 -0.006 0.000 0.289 123 I C 1.264 177.473 176.117 0.153 0.000 1.083 123 I CA 0.228 61.611 61.300 0.138 0.000 1.372 123 I CB 1.333 39.417 38.000 0.140 0.000 1.408 123 I HN 0.722 nan 8.210 nan 0.000 0.516 124 S N 5.265 121.070 115.700 0.175 0.000 3.033 124 S HA 0.566 5.033 4.470 -0.006 0.000 0.258 124 S C 0.153 174.928 174.600 0.291 0.000 1.207 124 S CA -0.226 58.146 58.200 0.286 0.000 1.248 124 S CB -0.360 63.003 63.200 0.273 0.000 0.932 124 S HN 0.772 nan 8.310 nan 0.000 0.472 125 A N 0.714 123.657 122.820 0.205 0.000 2.566 125 A HA 0.759 5.075 4.320 -0.006 0.000 0.290 125 A C -3.374 174.258 177.584 0.079 0.000 1.071 125 A CA -1.550 50.544 52.037 0.095 0.000 0.658 125 A CB 0.142 19.176 19.000 0.056 0.000 1.285 125 A HN 0.316 nan 8.150 nan 0.000 0.427 126 P HA 0.398 nan 4.420 nan 0.000 0.272 126 P C -0.446 176.870 177.300 0.027 0.000 1.223 126 P CA 0.077 63.190 63.100 0.021 0.000 0.784 126 P CB 1.194 32.891 31.700 -0.005 0.000 0.923 127 S N 0.689 116.401 115.700 0.020 0.000 2.542 127 S HA 0.298 4.764 4.470 -0.006 0.000 0.293 127 S C 0.989 175.594 174.600 0.008 0.000 1.089 127 S CA -0.771 57.444 58.200 0.026 0.000 0.961 127 S CB 0.912 64.136 63.200 0.040 0.000 1.062 127 S HN 0.460 nan 8.310 nan 0.000 0.483 128 K N 1.636 122.044 120.400 0.013 0.000 2.217 128 K HA -0.005 4.311 4.320 -0.006 0.000 0.202 128 K C 0.169 176.768 176.600 -0.001 0.000 1.051 128 K CA 1.844 58.133 56.287 0.003 0.000 0.952 128 K CB -0.150 32.355 32.500 0.008 0.000 0.736 128 K HN 0.640 nan 8.250 nan 0.000 0.453 129 D N -0.494 119.909 120.400 0.006 0.000 2.453 129 D HA 0.146 4.783 4.640 -0.006 0.000 0.256 129 D C 0.004 176.305 176.300 0.002 0.000 1.152 129 D CA -0.217 53.784 54.000 0.002 0.000 0.818 129 D CB -0.112 40.694 40.800 0.010 0.000 1.259 129 D HN 0.234 nan 8.370 nan 0.000 0.531 130 A N 1.581 124.408 122.820 0.012 0.000 2.440 130 A HA 0.525 4.842 4.320 -0.006 0.000 0.251 130 A C -2.364 175.200 177.584 -0.034 0.000 1.089 130 A CA -0.957 51.093 52.037 0.021 0.000 0.779 130 A CB -0.136 18.897 19.000 0.056 0.000 1.022 130 A HN -0.054 nan 8.150 nan 0.000 0.492 131 P HA 0.033 nan 4.420 nan 0.000 0.261 131 P C -0.275 176.750 177.300 -0.459 0.000 1.183 131 P CA 0.543 63.500 63.100 -0.238 0.000 0.761 131 P CB 0.269 31.902 31.700 -0.111 0.000 0.785 132 M N 4.590 123.851 119.600 -0.564 0.000 2.209 132 M HA 0.507 4.984 4.480 -0.006 0.000 0.355 132 M C -1.413 174.455 176.300 -0.721 0.000 1.171 132 M CA -0.236 54.791 55.300 -0.455 0.000 1.069 132 M CB 0.352 32.826 32.600 -0.210 0.000 1.622 132 M HN 0.126 nan 8.290 nan 0.000 0.459 133 F N 3.486 123.458 119.950 0.038 0.000 2.569 133 F HA 0.602 5.126 4.527 -0.006 0.000 0.312 133 F C -0.768 175.026 175.800 -0.011 0.000 1.109 133 F CA -0.872 57.137 58.000 0.015 0.000 0.919 133 F CB 1.931 40.941 39.000 0.017 0.000 1.211 133 F HN 0.159 nan 8.300 nan 0.000 0.446 134 V N 2.197 122.204 119.914 0.155 0.000 2.444 134 V HA 0.288 4.405 4.120 -0.006 0.000 0.294 134 V C -0.343 175.764 176.094 0.022 0.000 1.022 134 V CA -1.021 61.319 62.300 0.066 0.000 0.850 134 V CB 1.624 33.470 31.823 0.038 0.000 0.992 134 V HN 0.935 nan 8.190 nan 0.000 0.426 135 C N 4.112 123.396 119.300 -0.026 0.000 2.657 135 C HA 0.454 4.910 4.460 -0.006 0.000 0.420 135 C C 1.765 176.722 174.990 -0.055 0.000 1.323 135 C CA 1.163 60.135 59.018 -0.076 0.000 1.894 135 C CB -0.461 27.221 27.740 -0.097 0.000 2.681 135 C HN 1.386 nan 8.230 nan 0.000 0.613 136 G N 2.088 110.846 108.800 -0.071 0.000 2.205 136 G HA2 -0.226 3.730 3.960 -0.006 0.000 0.261 136 G HA3 -0.226 3.730 3.960 -0.006 0.000 0.261 136 G C 0.408 175.291 174.900 -0.028 0.000 0.980 136 G CA 0.553 45.626 45.100 -0.046 0.000 0.632 136 G HN 0.655 nan 8.290 nan 0.000 0.533 137 V N 0.439 120.342 119.914 -0.019 0.000 2.948 137 V HA 0.245 4.361 4.120 -0.006 0.000 0.234 137 V C 1.456 177.561 176.094 0.018 0.000 1.205 137 V CA 1.710 64.011 62.300 0.002 0.000 1.234 137 V CB 0.366 32.195 31.823 0.010 0.000 1.020 137 V HN 0.719 nan 8.190 nan 0.000 0.491 138 N N 0.169 118.896 118.700 0.044 0.000 2.286 138 N HA -0.041 4.695 4.740 -0.006 0.000 0.245 138 N C 1.140 176.733 175.510 0.138 0.000 1.363 138 N CA 0.455 53.563 53.050 0.096 0.000 0.822 138 N CB -0.081 38.486 38.487 0.134 0.000 1.345 138 N HN 0.519 nan 8.380 nan 0.000 0.494 139 E N 0.652 120.839 120.200 -0.020 0.000 2.333 139 E HA -0.166 4.181 4.350 -0.006 0.000 0.198 139 E C -0.116 176.311 176.600 -0.287 0.000 1.007 139 E CA 0.899 57.166 56.400 -0.223 0.000 0.845 139 E CB -0.228 29.186 29.700 -0.477 0.000 0.766 139 E HN 0.176 nan 8.360 nan 0.000 0.507 140 D N 0.793 121.118 120.400 -0.124 0.000 2.347 140 D HA -0.029 4.608 4.640 -0.006 0.000 0.215 140 D C 1.306 177.670 176.300 0.106 0.000 0.976 140 D CA 0.407 54.430 54.000 0.039 0.000 0.884 140 D CB 0.139 40.962 40.800 0.039 0.000 0.915 140 D HN 0.087 nan 8.370 nan 0.000 0.526 141 K N 0.182 120.660 120.400 0.130 0.000 2.432 141 K HA -0.061 4.255 4.320 -0.006 0.000 0.196 141 K C 0.536 177.249 176.600 0.188 0.000 1.038 141 K CA -0.201 56.204 56.287 0.196 0.000 0.986 141 K CB -0.360 32.320 32.500 0.300 0.000 0.782 141 K HN 0.282 nan 8.250 nan 0.000 0.485 142 Y N 2.488 122.680 120.300 -0.179 0.000 2.610 142 Y HA -0.036 4.510 4.550 -0.005 0.000 0.332 142 Y C 0.210 176.050 175.900 -0.100 0.000 1.201 142 Y CA -0.069 57.786 58.100 -0.409 0.000 1.465 142 Y CB 0.487 38.458 38.460 -0.815 0.000 1.283 142 Y HN -0.025 nan 8.280 nan 0.000 0.563 143 T N 1.282 115.292 114.554 -0.906 0.000 2.863 143 T HA 0.292 4.639 4.350 -0.006 0.000 0.285 143 T C 0.805 174.910 174.700 -0.991 0.000 1.009 143 T CA -0.302 61.388 62.100 -0.682 0.000 0.989 143 T CB 1.337 70.035 68.868 -0.282 0.000 1.004 143 T HN 0.729 nan 8.240 nan 0.000 0.455 144 S N 1.087 116.461 115.700 -0.544 0.000 2.462 144 S HA -0.205 4.262 4.470 -0.006 0.000 0.243 144 S C 1.389 175.897 174.600 -0.155 0.000 1.003 144 S CA 1.286 59.331 58.200 -0.258 0.000 0.970 144 S CB -0.713 62.441 63.200 -0.076 0.000 0.762 144 S HN 0.914 nan 8.310 nan 0.000 0.510 145 D N 1.005 121.303 120.400 -0.170 0.000 2.363 145 D HA 0.015 4.652 4.640 -0.006 0.000 0.220 145 D C 0.501 176.772 176.300 -0.048 0.000 0.994 145 D CA 0.113 54.064 54.000 -0.082 0.000 0.890 145 D CB -0.226 40.533 40.800 -0.068 0.000 0.906 145 D HN 0.461 nan 8.370 nan 0.000 0.530 146 I N 1.890 122.413 120.570 -0.077 0.000 2.325 146 I HA 0.045 4.211 4.170 -0.006 0.000 0.291 146 I C 0.400 176.617 176.117 0.167 0.000 1.019 146 I CA -0.408 60.925 61.300 0.056 0.000 1.302 146 I CB 1.350 39.415 38.000 0.109 0.000 1.401 146 I HN -0.283 nan 8.210 nan 0.000 0.485 147 D N 6.190 126.669 120.400 0.132 0.000 2.389 147 D HA 0.283 4.919 4.640 -0.006 0.000 0.206 147 D C 0.343 176.723 176.300 0.135 0.000 1.055 147 D CA 0.774 54.845 54.000 0.118 0.000 0.856 147 D CB 0.972 41.803 40.800 0.052 0.000 0.957 147 D HN 0.336 nan 8.370 nan 0.000 0.509 148 I N 1.757 122.422 120.570 0.159 0.000 2.439 148 I HA 0.230 4.397 4.170 -0.006 0.000 0.285 148 I C -0.337 175.902 176.117 0.203 0.000 1.021 148 I CA -0.953 60.439 61.300 0.154 0.000 1.091 148 I CB 2.176 40.245 38.000 0.115 0.000 1.242 148 I HN -0.298 nan 8.210 nan 0.000 0.439 149 V N 2.092 122.140 119.914 0.222 0.000 3.126 149 V HA 0.767 4.884 4.120 -0.006 0.000 0.314 149 V C -0.473 175.729 176.094 0.179 0.000 1.138 149 V CA -0.629 61.836 62.300 0.273 0.000 1.034 149 V CB 1.988 34.090 31.823 0.464 0.000 1.075 149 V HN 0.665 nan 8.190 nan 0.000 0.442 150 S N 0.641 116.425 115.700 0.140 0.000 2.513 150 S HA 0.488 4.955 4.470 -0.006 0.000 0.299 150 S C 0.057 174.732 174.600 0.126 0.000 1.087 150 S CA -0.435 57.829 58.200 0.106 0.000 1.012 150 S CB 1.413 64.644 63.200 0.050 0.000 1.044 150 S HN 0.986 nan 8.310 nan 0.000 0.485 151 N N 2.879 121.665 118.700 0.143 0.000 2.276 151 N HA 0.442 5.179 4.740 -0.006 0.000 0.212 151 N C 0.496 176.139 175.510 0.221 0.000 1.127 151 N CA 0.741 53.873 53.050 0.137 0.000 0.834 151 N CB -0.070 38.426 38.487 0.016 0.000 1.014 151 N HN 1.027 nan 8.380 nan 0.000 0.491 152 A N -0.728 122.193 122.820 0.169 0.000 6.226 152 A HA -0.163 4.153 4.320 -0.006 0.000 0.254 152 A C 0.299 177.972 177.584 0.149 0.000 2.160 152 A CA 0.595 52.707 52.037 0.126 0.000 0.705 152 A CB -2.059 16.996 19.000 0.092 0.000 1.036 152 A HN 0.778 nan 8.150 nan 0.000 0.366 153 S N -1.526 114.194 115.700 0.033 0.000 2.718 153 S HA 0.524 4.990 4.470 -0.006 0.000 0.300 153 S C 1.428 175.952 174.600 -0.127 0.000 1.117 153 S CA 0.184 58.295 58.200 -0.147 0.000 1.002 153 S CB 0.976 64.118 63.200 -0.097 0.000 1.092 153 S HN 2.401 nan 8.310 nan 0.000 0.542 154 C N -0.255 118.871 119.300 -0.290 0.000 2.425 154 C HA 0.005 4.462 4.460 -0.006 0.000 0.277 154 C C 2.469 177.437 174.990 -0.037 0.000 1.280 154 C CA 1.127 60.144 59.018 -0.001 0.000 1.744 154 C CB -2.253 25.550 27.740 0.105 0.000 1.989 154 C HN 0.892 nan 8.230 nan 0.000 0.491 155 T N 1.288 115.821 114.554 -0.035 0.000 2.821 155 T HA -0.115 4.232 4.350 -0.006 0.000 0.267 155 T C 1.852 176.430 174.700 -0.204 0.000 1.046 155 T CA 2.326 64.314 62.100 -0.187 0.000 1.139 155 T CB -0.602 68.285 68.868 0.031 0.000 0.871 155 T HN 0.694 nan 8.240 nan 0.000 0.454 156 T N 2.154 116.653 114.554 -0.093 0.000 2.951 156 T HA -0.017 4.330 4.350 -0.006 0.000 0.268 156 T C 1.925 176.589 174.700 -0.060 0.000 1.073 156 T CA 0.591 62.651 62.100 -0.065 0.000 1.134 156 T CB -0.221 68.632 68.868 -0.025 0.000 0.884 156 T HN 0.374 nan 8.240 nan 0.000 0.479 157 N N 0.348 119.027 118.700 -0.034 0.000 2.396 157 N HA -0.055 4.682 4.740 -0.006 0.000 0.180 157 N C 2.015 177.475 175.510 -0.082 0.000 1.028 157 N CA 0.586 53.633 53.050 -0.006 0.000 0.893 157 N CB -0.126 38.420 38.487 0.099 0.000 0.967 157 N HN 0.386 nan 8.380 nan 0.000 0.440 158 C N 0.087 119.250 119.300 -0.228 0.000 2.538 158 C HA 0.131 4.588 4.460 -0.006 0.000 0.281 158 C C 2.607 177.489 174.990 -0.180 0.000 1.320 158 C CA -0.032 58.808 59.018 -0.297 0.000 1.714 158 C CB -1.008 26.250 27.740 -0.803 0.000 2.095 158 C HN 0.318 nan 8.230 nan 0.000 0.497 159 L N 2.261 123.375 121.223 -0.182 0.000 2.056 159 L HA 0.179 4.515 4.340 -0.006 0.000 0.207 159 L C 2.624 179.461 176.870 -0.054 0.000 1.078 159 L CA 2.560 57.340 54.840 -0.099 0.000 0.749 159 L CB -1.057 40.946 42.059 -0.093 0.000 0.901 159 L HN 0.373 nan 8.230 nan 0.000 0.433 160 A N 0.049 122.837 122.820 -0.052 0.000 1.883 160 A HA -0.092 4.224 4.320 -0.006 0.000 0.217 160 A C 0.090 177.665 177.584 -0.016 0.000 1.186 160 A CA 1.906 53.925 52.037 -0.030 0.000 0.624 160 A CB -2.017 16.969 19.000 -0.024 0.000 0.822 160 A HN 0.443 nan 8.150 nan 0.000 0.444 161 P HA -0.121 nan 4.420 nan 0.000 0.216 161 P C 1.715 179.015 177.300 -0.000 0.000 1.153 161 P CA 0.852 63.949 63.100 -0.005 0.000 0.848 161 P CB -0.082 31.617 31.700 -0.001 0.000 0.787 162 L N 0.042 121.267 121.223 0.003 0.000 1.989 162 L HA -0.145 4.192 4.340 -0.006 0.000 0.211 162 L C 2.243 179.122 176.870 0.015 0.000 1.071 162 L CA 2.305 57.152 54.840 0.011 0.000 0.749 162 L CB -1.612 40.468 42.059 0.035 0.000 0.890 162 L HN -0.110 nan 8.230 nan 0.000 0.431 163 A N -0.570 122.259 122.820 0.016 0.000 1.940 163 A HA -0.299 4.018 4.320 -0.006 0.000 0.219 163 A C 2.467 180.083 177.584 0.053 0.000 1.176 163 A CA 2.132 54.186 52.037 0.028 0.000 0.631 163 A CB -0.711 18.287 19.000 -0.003 0.000 0.814 163 A HN 0.567 nan 8.150 nan 0.000 0.446 164 K N -0.364 120.055 120.400 0.033 0.000 2.057 164 K HA -0.086 4.230 4.320 -0.006 0.000 0.207 164 K C 1.754 178.377 176.600 0.038 0.000 1.049 164 K CA 1.580 57.896 56.287 0.049 0.000 0.931 164 K CB -0.245 32.268 32.500 0.021 0.000 0.714 164 K HN 0.227 nan 8.250 nan 0.000 0.440 165 V N 1.163 121.082 119.914 0.007 0.000 2.358 165 V HA -0.231 3.885 4.120 -0.006 0.000 0.246 165 V C 2.179 178.258 176.094 -0.024 0.000 1.047 165 V CA 1.518 63.799 62.300 -0.031 0.000 1.035 165 V CB -0.319 31.474 31.823 -0.050 0.000 0.658 165 V HN 0.267 nan 8.190 nan 0.000 0.452 166 I N -0.596 120.007 120.570 0.055 0.000 2.286 166 I HA -0.187 3.980 4.170 -0.006 0.000 0.245 166 I C 2.416 178.631 176.117 0.163 0.000 1.104 166 I CA 1.551 62.952 61.300 0.168 0.000 1.397 166 I CB -0.603 37.509 38.000 0.186 0.000 1.072 166 I HN 0.340 nan 8.210 nan 0.000 0.417 167 H N 0.941 120.027 119.070 0.028 0.000 2.321 167 H HA -0.154 4.399 4.556 -0.006 0.000 0.300 167 H C 1.696 177.002 175.328 -0.037 0.000 1.087 167 H CA 1.863 57.920 56.048 0.016 0.000 1.319 167 H CB -0.150 29.617 29.762 0.008 0.000 1.379 167 H HN 0.223 nan 8.280 nan 0.000 0.501 168 D N -0.508 119.822 120.400 -0.116 0.000 2.219 168 D HA -0.113 4.523 4.640 -0.006 0.000 0.205 168 D C 1.536 177.661 176.300 -0.291 0.000 0.970 168 D CA 0.744 54.621 54.000 -0.205 0.000 0.851 168 D CB -0.052 40.675 40.800 -0.121 0.000 0.943 168 D HN 0.490 nan 8.370 nan 0.000 0.488 169 N N -0.867 117.589 118.700 -0.405 0.000 2.387 169 N HA 0.011 4.748 4.740 -0.006 0.000 0.176 169 N C 0.762 175.725 175.510 -0.912 0.000 1.022 169 N CA 0.527 53.108 53.050 -0.781 0.000 0.883 169 N CB 0.335 38.090 38.487 -1.220 0.000 1.019 169 N HN 0.179 nan 8.380 nan 0.000 0.435 170 F N -0.386 119.527 119.950 -0.061 0.000 2.831 170 F HA 0.368 4.891 4.527 -0.006 0.000 0.334 170 F C 0.863 176.642 175.800 -0.035 0.000 1.071 170 F CA -0.218 57.761 58.000 -0.036 0.000 1.172 170 F CB 0.306 39.303 39.000 -0.006 0.000 1.054 170 F HN -0.156 nan 8.300 nan 0.000 0.572 171 G N 2.614 111.437 108.800 0.039 0.000 3.316 171 G HA2 -0.229 3.728 3.960 -0.006 0.000 0.445 171 G HA3 -0.229 3.728 3.960 -0.006 0.000 0.445 171 G C -0.489 174.558 174.900 0.244 0.000 1.002 171 G CA -0.729 44.375 45.100 0.007 0.000 0.818 171 G HN 0.235 nan 8.290 nan 0.000 0.404 172 I N 2.860 123.743 120.570 0.521 0.000 2.416 172 I HA 0.231 4.398 4.170 -0.006 0.000 0.288 172 I C 1.730 177.967 176.117 0.201 0.000 1.051 172 I CA -0.572 60.905 61.300 0.296 0.000 1.375 172 I CB 0.905 39.016 38.000 0.185 0.000 1.407 172 I HN 0.464 nan 8.210 nan 0.000 0.516 173 I N 4.867 125.522 120.570 0.141 0.000 2.512 173 I HA 0.011 4.177 4.170 -0.006 0.000 0.247 173 I C 0.457 176.615 176.117 0.069 0.000 1.094 173 I CA 0.735 62.094 61.300 0.100 0.000 1.427 173 I CB 0.219 38.270 38.000 0.086 0.000 1.149 173 I HN 0.666 nan 8.210 nan 0.000 0.438 174 E N -0.045 120.203 120.200 0.080 0.000 2.380 174 E HA 0.629 4.975 4.350 -0.006 0.000 0.281 174 E C -0.899 175.753 176.600 0.086 0.000 0.999 174 E CA -1.019 55.419 56.400 0.064 0.000 0.800 174 E CB 1.839 31.574 29.700 0.057 0.000 1.228 174 E HN 0.048 nan 8.360 nan 0.000 0.436 175 G N 1.102 109.938 108.800 0.059 0.000 2.704 175 G HA2 0.605 4.561 3.960 -0.006 0.000 0.293 175 G HA3 0.605 4.561 3.960 -0.006 0.000 0.293 175 G C -1.633 173.290 174.900 0.039 0.000 1.421 175 G CA -0.885 44.251 45.100 0.060 0.000 0.870 175 G HN 0.357 nan 8.290 nan 0.000 0.492 176 L N 1.399 122.645 121.223 0.038 0.000 2.386 176 L HA 0.667 5.003 4.340 -0.006 0.000 0.271 176 L C -0.131 176.744 176.870 0.009 0.000 0.993 176 L CA -0.715 54.140 54.840 0.024 0.000 0.819 176 L CB 2.416 44.499 42.059 0.041 0.000 1.294 176 L HN 0.497 nan 8.230 nan 0.000 0.414 177 M N 2.192 121.790 119.600 -0.002 0.000 2.456 177 M HA 0.569 5.045 4.480 -0.006 0.000 0.324 177 M C -1.380 174.918 176.300 -0.003 0.000 1.124 177 M CA -0.057 55.240 55.300 -0.005 0.000 0.959 177 M CB 2.159 34.751 32.600 -0.014 0.000 1.692 177 M HN 0.539 nan 8.290 nan 0.000 0.444 178 T N 2.223 116.786 114.554 0.016 0.000 2.861 178 T HA 0.446 4.793 4.350 -0.006 0.000 0.287 178 T C -1.016 173.721 174.700 0.063 0.000 1.003 178 T CA -0.357 61.769 62.100 0.043 0.000 0.977 178 T CB 1.758 70.699 68.868 0.121 0.000 0.996 178 T HN 0.717 nan 8.240 nan 0.000 0.448 179 T N 2.379 116.987 114.554 0.090 0.000 2.812 179 T HA 0.543 4.890 4.350 -0.006 0.000 0.282 179 T C -0.768 174.040 174.700 0.180 0.000 0.990 179 T CA -0.472 61.710 62.100 0.137 0.000 0.960 179 T CB 0.582 69.571 68.868 0.203 0.000 0.948 179 T HN 0.317 nan 8.240 nan 0.000 0.438 180 V N 7.299 127.287 119.914 0.124 0.000 2.334 180 V HA 0.351 4.467 4.120 -0.006 0.000 0.267 180 V C 0.187 176.342 176.094 0.101 0.000 1.040 180 V CA -0.708 61.668 62.300 0.126 0.000 0.866 180 V CB 0.376 32.210 31.823 0.019 0.000 1.019 180 V HN 0.798 nan 8.190 nan 0.000 0.468 181 H N 3.628 122.723 119.070 0.041 0.000 2.492 181 H HA 0.697 5.250 4.556 -0.005 0.000 0.345 181 H C 0.080 175.404 175.328 -0.007 0.000 1.136 181 H CA -0.208 55.839 56.048 -0.000 0.000 1.202 181 H CB 2.116 31.895 29.762 0.028 0.000 1.524 181 H HN 0.693 nan 8.280 nan 0.000 0.506 182 A N 4.752 127.593 122.820 0.035 0.000 2.406 182 A HA 0.275 4.592 4.320 -0.006 0.000 0.243 182 A C 0.841 178.564 177.584 0.232 0.000 1.082 182 A CA -0.414 51.668 52.037 0.076 0.000 0.786 182 A CB -0.221 18.750 19.000 -0.048 0.000 1.029 182 A HN 0.753 nan 8.150 nan 0.000 0.495 183 I N -0.713 119.920 120.570 0.105 0.000 3.004 183 I HA 0.578 4.745 4.170 -0.006 0.000 0.287 183 I C 0.355 176.526 176.117 0.089 0.000 1.144 183 I CA 0.097 61.445 61.300 0.080 0.000 1.353 183 I CB 0.804 38.816 38.000 0.020 0.000 1.417 183 I HN 0.734 nan 8.210 nan 0.000 0.602 184 T N 0.792 115.382 114.554 0.059 0.000 2.804 184 T HA 0.631 4.978 4.350 -0.006 0.000 0.290 184 T C 0.721 175.437 174.700 0.027 0.000 1.099 184 T CA -0.344 61.789 62.100 0.055 0.000 1.011 184 T CB 1.359 70.261 68.868 0.057 0.000 1.291 184 T HN 0.775 nan 8.240 nan 0.000 0.523 185 A N 0.545 123.380 122.820 0.025 0.000 2.070 185 A HA 0.018 4.335 4.320 -0.006 0.000 0.220 185 A C 2.252 179.838 177.584 0.003 0.000 1.159 185 A CA 2.117 54.163 52.037 0.015 0.000 0.656 185 A CB -1.626 17.382 19.000 0.012 0.000 0.800 185 A HN 1.135 nan 8.150 nan 0.000 0.453 186 T N -2.568 111.984 114.554 -0.004 0.000 3.085 186 T HA 0.077 4.423 4.350 -0.006 0.000 0.263 186 T C 0.946 175.646 174.700 -0.001 0.000 1.127 186 T CA 0.346 62.440 62.100 -0.010 0.000 1.103 186 T CB -0.168 68.688 68.868 -0.021 0.000 0.921 186 T HN 0.588 nan 8.240 nan 0.000 0.510 187 Q N 0.729 120.531 119.800 0.004 0.000 2.316 187 Q HA 0.414 4.750 4.340 -0.006 0.000 0.215 187 Q C -0.309 175.703 176.000 0.020 0.000 1.020 187 Q CA -0.532 55.279 55.803 0.013 0.000 0.970 187 Q CB 0.627 29.372 28.738 0.012 0.000 1.187 187 Q HN 0.151 nan 8.270 nan 0.000 0.546 188 K N 0.466 120.884 120.400 0.029 0.000 2.318 188 K HA 0.215 4.532 4.320 -0.006 0.000 0.249 188 K C 0.730 177.363 176.600 0.054 0.000 0.942 188 K CA -0.246 56.064 56.287 0.038 0.000 0.808 188 K CB 1.743 34.265 32.500 0.037 0.000 1.189 188 K HN 0.777 nan 8.250 nan 0.000 0.428 189 T N -2.387 112.205 114.554 0.063 0.000 2.857 189 T HA -0.030 4.317 4.350 -0.006 0.000 0.266 189 T C 1.232 176.021 174.700 0.149 0.000 1.048 189 T CA 0.798 62.956 62.100 0.096 0.000 1.139 189 T CB -0.308 68.615 68.868 0.090 0.000 0.874 189 T HN 0.438 nan 8.240 nan 0.000 0.455 190 V N -1.733 118.243 119.914 0.103 0.000 3.102 190 V HA 0.571 4.688 4.120 -0.006 0.000 0.312 190 V C -1.543 174.586 176.094 0.058 0.000 1.135 190 V CA -1.625 60.730 62.300 0.092 0.000 1.022 190 V CB 1.670 33.525 31.823 0.053 0.000 1.056 190 V HN -0.038 nan 8.190 nan 0.000 0.436 191 D N 2.160 122.585 120.400 0.043 0.000 2.570 191 D HA 0.456 5.093 4.640 -0.006 0.000 0.243 191 D C 0.420 176.720 176.300 0.001 0.000 1.171 191 D CA 1.778 55.790 54.000 0.020 0.000 0.879 191 D CB 0.580 41.381 40.800 0.002 0.000 1.143 191 D HN 1.155 nan 8.370 nan 0.000 0.511 192 G N 1.834 110.633 108.800 -0.002 0.000 2.766 192 G HA2 0.597 4.554 3.960 -0.006 0.000 0.288 192 G HA3 0.597 4.554 3.960 -0.006 0.000 0.288 192 G C -2.918 171.964 174.900 -0.030 0.000 1.408 192 G CA -1.233 43.859 45.100 -0.014 0.000 0.852 192 G HN 0.156 nan 8.290 nan 0.000 0.487 193 P HA 0.384 nan 4.420 nan 0.000 0.276 193 P C -0.566 176.730 177.300 -0.006 0.000 1.243 193 P CA 0.038 63.112 63.100 -0.042 0.000 0.768 193 P CB 1.533 33.212 31.700 -0.035 0.000 0.856 194 S N 1.644 117.352 115.700 0.012 0.000 2.386 194 S HA 0.188 4.655 4.470 -0.006 0.000 0.152 194 S C 1.203 175.899 174.600 0.159 0.000 1.511 194 S CA -0.195 58.046 58.200 0.069 0.000 1.246 194 S CB -0.362 62.885 63.200 0.078 0.000 1.338 194 S HN 0.374 nan 8.310 nan 0.000 0.409 195 S N 2.825 118.608 115.700 0.138 0.000 2.387 195 S HA -0.149 4.318 4.470 -0.006 0.000 0.230 195 S C 1.553 176.313 174.600 0.266 0.000 1.035 195 S CA 1.142 59.479 58.200 0.228 0.000 1.014 195 S CB -0.343 62.938 63.200 0.135 0.000 0.836 195 S HN 0.662 nan 8.310 nan 0.000 0.466 196 K N 0.901 121.389 120.400 0.147 0.000 2.374 196 K HA 0.104 4.421 4.320 -0.006 0.000 0.196 196 K C -0.568 176.059 176.600 0.045 0.000 1.023 196 K CA 0.439 56.769 56.287 0.070 0.000 1.103 196 K CB 0.308 32.825 32.500 0.029 0.000 0.848 196 K HN 0.304 nan 8.250 nan 0.000 0.528 197 D N -0.548 119.928 120.400 0.127 0.000 2.527 197 D HA 0.053 4.690 4.640 -0.006 0.000 0.242 197 D C 0.147 176.591 176.300 0.240 0.000 1.285 197 D CA -0.485 53.573 54.000 0.098 0.000 0.886 197 D CB -0.019 40.808 40.800 0.046 0.000 1.402 197 D HN -0.088 nan 8.370 nan 0.000 0.528 198 W N 2.337 123.630 121.300 -0.010 0.000 2.335 198 W HA -0.052 4.605 4.660 -0.006 0.000 0.311 198 W C 2.020 178.540 176.519 0.001 0.000 1.213 198 W CA 0.615 57.958 57.345 -0.003 0.000 1.274 198 W CB -0.610 28.850 29.460 -0.001 0.000 1.148 198 W HN 0.404 nan 8.180 nan 0.000 0.498 199 R N -0.642 119.997 120.500 0.232 0.000 2.105 199 R HA -0.099 4.237 4.340 -0.006 0.000 0.239 199 R C 2.324 178.683 176.300 0.099 0.000 1.135 199 R CA 1.474 57.656 56.100 0.138 0.000 0.967 199 R CB -1.330 29.023 30.300 0.089 0.000 0.861 199 R HN 0.234 nan 8.270 nan 0.000 0.442 200 G N -0.039 108.813 108.800 0.087 0.000 2.708 200 G HA2 -0.112 3.844 3.960 -0.006 0.000 0.210 200 G HA3 -0.112 3.844 3.960 -0.006 0.000 0.210 200 G C 1.155 176.089 174.900 0.056 0.000 1.141 200 G CA 0.610 45.744 45.100 0.055 0.000 0.788 200 G HN 0.451 nan 8.290 nan 0.000 0.531 201 G N -0.120 108.721 108.800 0.069 0.000 2.719 201 G HA2 0.077 4.034 3.960 -0.006 0.000 0.211 201 G HA3 0.077 4.034 3.960 -0.006 0.000 0.211 201 G C 0.965 175.889 174.900 0.040 0.000 1.140 201 G CA -0.518 44.608 45.100 0.043 0.000 0.790 201 G HN 0.180 nan 8.290 nan 0.000 0.529 202 R N 0.914 121.447 120.500 0.054 0.000 2.694 202 R HA 0.347 4.684 4.340 -0.006 0.000 0.268 202 R C 0.527 176.874 176.300 0.079 0.000 1.061 202 R CA -0.155 55.981 56.100 0.061 0.000 1.133 202 R CB 0.094 30.436 30.300 0.070 0.000 1.020 202 R HN 0.118 nan 8.270 nan 0.000 0.475 203 A N 2.029 124.914 122.820 0.108 0.000 2.558 203 A HA 0.103 4.420 4.320 -0.006 0.000 0.262 203 A C 1.484 179.152 177.584 0.140 0.000 1.049 203 A CA 0.812 52.954 52.037 0.175 0.000 0.804 203 A CB -0.194 18.986 19.000 0.300 0.000 0.957 203 A HN 0.849 nan 8.150 nan 0.000 0.520 204 A N 3.111 125.974 122.820 0.073 0.000 1.858 204 A HA -0.075 4.242 4.320 -0.006 0.000 0.216 204 A C 2.278 179.807 177.584 -0.093 0.000 1.190 204 A CA 2.114 54.152 52.037 0.003 0.000 0.617 204 A CB -0.785 18.210 19.000 -0.007 0.000 0.827 204 A HN 1.837 nan 8.150 nan 0.000 0.443 205 S N -2.058 113.473 115.700 -0.282 0.000 2.671 205 S HA 0.303 4.769 4.470 -0.006 0.000 0.220 205 S C 0.226 174.319 174.600 -0.845 0.000 0.951 205 S CA -0.026 57.842 58.200 -0.553 0.000 0.932 205 S CB -0.501 62.291 63.200 -0.681 0.000 0.777 205 S HN 0.309 nan 8.310 nan 0.000 0.508 206 F N 1.030 120.993 119.950 0.021 0.000 2.775 206 F HA 0.507 5.030 4.527 -0.006 0.000 0.313 206 F C 0.094 175.906 175.800 0.020 0.000 1.121 206 F CA -1.015 56.995 58.000 0.017 0.000 1.206 206 F CB -0.145 38.863 39.000 0.013 0.000 1.052 206 F HN 0.145 nan 8.300 nan 0.000 0.524 207 N N -0.442 118.321 118.700 0.106 0.000 2.591 207 N HA 0.512 5.249 4.740 -0.006 0.000 0.263 207 N C -1.492 174.055 175.510 0.062 0.000 1.308 207 N CA -0.632 52.473 53.050 0.091 0.000 0.837 207 N CB 2.352 40.900 38.487 0.101 0.000 1.548 207 N HN -0.146 nan 8.380 nan 0.000 0.493 208 I N 1.879 122.489 120.570 0.066 0.000 2.315 208 I HA 0.399 4.566 4.170 -0.006 0.000 0.291 208 I C -0.669 175.526 176.117 0.130 0.000 1.006 208 I CA -0.337 61.010 61.300 0.078 0.000 1.265 208 I CB 0.656 38.672 38.000 0.027 0.000 1.387 208 I HN 0.321 nan 8.210 nan 0.000 0.475 209 I N 8.686 129.349 120.570 0.155 0.000 2.420 209 I HA 0.321 4.487 4.170 -0.006 0.000 0.282 209 I C -2.374 173.823 176.117 0.134 0.000 1.019 209 I CA -2.043 59.338 61.300 0.135 0.000 1.130 209 I CB 1.513 39.563 38.000 0.082 0.000 1.262 209 I HN 0.225 nan 8.210 nan 0.000 0.454 210 P HA 0.067 nan 4.420 nan 0.000 0.267 210 P C -0.497 176.745 177.300 -0.097 0.000 1.200 210 P CA 0.118 63.180 63.100 -0.063 0.000 0.772 210 P CB 0.806 32.477 31.700 -0.048 0.000 0.855 211 S N 1.093 116.681 115.700 -0.187 0.000 2.579 211 S HA 0.570 5.037 4.470 -0.006 0.000 0.272 211 S C -0.946 173.557 174.600 -0.161 0.000 1.141 211 S CA -0.561 57.556 58.200 -0.139 0.000 0.843 211 S CB 0.822 63.948 63.200 -0.123 0.000 1.122 211 S HN 0.243 nan 8.310 nan 0.000 0.468 212 S N 1.549 117.176 115.700 -0.122 0.000 2.617 212 S HA 0.777 5.243 4.470 -0.006 0.000 0.283 212 S C -0.439 174.100 174.600 -0.100 0.000 1.189 212 S CA -0.515 57.617 58.200 -0.112 0.000 1.036 212 S CB 1.556 64.700 63.200 -0.092 0.000 1.014 212 S HN 0.782 nan 8.310 nan 0.000 0.522 213 T N -0.162 114.339 114.554 -0.088 0.000 2.956 213 T HA 0.577 4.923 4.350 -0.006 0.000 0.312 213 T C 0.427 175.092 174.700 -0.058 0.000 1.151 213 T CA -0.409 61.649 62.100 -0.071 0.000 1.024 213 T CB 1.193 70.023 68.868 -0.062 0.000 1.140 213 T HN 0.632 nan 8.240 nan 0.000 0.473 214 G N 1.326 110.096 108.800 -0.049 0.000 3.393 214 G HA2 0.461 4.418 3.960 -0.006 0.000 0.255 214 G HA3 0.461 4.418 3.960 -0.006 0.000 0.255 214 G C 1.368 176.245 174.900 -0.039 0.000 1.097 214 G CA 0.529 45.602 45.100 -0.043 0.000 0.780 214 G HN 0.966 nan 8.290 nan 0.000 0.540 215 A N 1.127 123.925 122.820 -0.038 0.000 1.902 215 A HA 0.225 4.542 4.320 -0.006 0.000 0.217 215 A C 2.708 180.268 177.584 -0.040 0.000 1.181 215 A CA 2.174 54.189 52.037 -0.036 0.000 0.623 215 A CB -0.502 18.480 19.000 -0.032 0.000 0.818 215 A HN 0.663 nan 8.150 nan 0.000 0.443 216 A N -0.380 122.416 122.820 -0.039 0.000 1.898 216 A HA -0.123 4.194 4.320 -0.006 0.000 0.216 216 A C 2.130 179.691 177.584 -0.038 0.000 1.181 216 A CA 1.897 53.911 52.037 -0.038 0.000 0.620 216 A CB -0.433 18.547 19.000 -0.033 0.000 0.819 216 A HN 0.529 nan 8.150 nan 0.000 0.442 217 K N -0.249 120.129 120.400 -0.037 0.000 2.097 217 K HA -0.059 4.257 4.320 -0.006 0.000 0.206 217 K C 2.030 178.607 176.600 -0.038 0.000 1.049 217 K CA 1.113 57.378 56.287 -0.037 0.000 0.933 217 K CB -0.299 32.180 32.500 -0.035 0.000 0.717 217 K HN 0.368 nan 8.250 nan 0.000 0.442 218 A N 0.520 123.317 122.820 -0.038 0.000 2.019 218 A HA -0.094 4.223 4.320 -0.006 0.000 0.219 218 A C 2.098 179.658 177.584 -0.041 0.000 1.164 218 A CA 1.317 53.331 52.037 -0.038 0.000 0.644 218 A CB -0.476 18.503 19.000 -0.035 0.000 0.805 218 A HN 0.172 nan 8.150 nan 0.000 0.449 219 V N -0.064 119.825 119.914 -0.041 0.000 2.469 219 V HA -0.224 3.893 4.120 -0.006 0.000 0.251 219 V C 2.695 178.761 176.094 -0.047 0.000 1.064 219 V CA 1.830 64.105 62.300 -0.043 0.000 1.066 219 V CB -1.260 30.535 31.823 -0.047 0.000 0.667 219 V HN 0.635 nan 8.190 nan 0.000 0.461 220 G N -0.414 108.357 108.800 -0.048 0.000 2.470 220 G HA2 -0.199 3.757 3.960 -0.006 0.000 0.220 220 G HA3 -0.199 3.757 3.960 -0.006 0.000 0.220 220 G C 1.589 176.463 174.900 -0.043 0.000 1.121 220 G CA 0.454 45.525 45.100 -0.048 0.000 0.766 220 G HN 0.501 nan 8.290 nan 0.000 0.553 221 K N 0.082 120.455 120.400 -0.045 0.000 2.243 221 K HA 0.057 4.374 4.320 -0.006 0.000 0.201 221 K C 2.291 178.859 176.600 -0.054 0.000 1.051 221 K CA 1.110 57.365 56.287 -0.053 0.000 0.970 221 K CB 0.229 32.690 32.500 -0.066 0.000 0.755 221 K HN 0.419 nan 8.250 nan 0.000 0.465 222 V N -1.912 117.977 119.914 -0.042 0.000 3.660 222 V HA 0.243 4.360 4.120 -0.006 0.000 0.276 222 V C 0.614 176.705 176.094 -0.005 0.000 1.317 222 V CA 0.062 62.349 62.300 -0.022 0.000 1.097 222 V CB -0.169 31.647 31.823 -0.011 0.000 0.863 222 V HN 0.030 nan 8.190 nan 0.000 0.438 223 L N 0.802 122.014 121.223 -0.019 0.000 2.489 223 L HA 0.418 4.754 4.340 -0.006 0.000 0.257 223 L C -1.979 174.872 176.870 -0.031 0.000 1.215 223 L CA -1.318 53.511 54.840 -0.017 0.000 0.915 223 L CB 2.031 44.071 42.059 -0.032 0.000 1.146 223 L HN -0.023 nan 8.230 nan 0.000 0.494 224 P HA -0.239 nan 4.420 nan 0.000 0.218 224 P C 1.017 178.304 177.300 -0.022 0.000 1.154 224 P CA 1.333 64.425 63.100 -0.014 0.000 0.872 224 P CB 0.343 32.044 31.700 0.002 0.000 0.790 225 D N -1.572 118.819 120.400 -0.014 0.000 2.350 225 D HA -0.055 4.582 4.640 -0.006 0.000 0.216 225 D C 1.325 177.552 176.300 -0.122 0.000 0.968 225 D CA 0.657 54.649 54.000 -0.013 0.000 0.894 225 D CB -0.408 40.453 40.800 0.103 0.000 0.909 225 D HN 0.152 nan 8.370 nan 0.000 0.520 226 L N -0.241 120.885 121.223 -0.161 0.000 2.640 226 L HA 0.140 4.477 4.340 -0.006 0.000 0.230 226 L C 0.869 177.679 176.870 -0.100 0.000 1.123 226 L CA -0.312 54.412 54.840 -0.193 0.000 0.900 226 L CB -0.155 41.768 42.059 -0.227 0.000 1.146 226 L HN -0.041 nan 8.230 nan 0.000 0.484 227 N N 1.263 119.922 118.700 -0.068 0.000 2.447 227 N HA -0.013 4.724 4.740 -0.006 0.000 0.263 227 N C 1.121 176.609 175.510 -0.037 0.000 1.226 227 N CA 1.334 54.356 53.050 -0.046 0.000 0.906 227 N CB 1.114 39.581 38.487 -0.034 0.000 1.060 227 N HN 0.331 nan 8.380 nan 0.000 0.468 228 G N 3.444 112.225 108.800 -0.033 0.000 2.184 228 G HA2 -0.287 3.670 3.960 -0.006 0.000 0.264 228 G HA3 -0.287 3.670 3.960 -0.006 0.000 0.264 228 G C 0.784 175.671 174.900 -0.022 0.000 0.975 228 G CA 0.566 45.651 45.100 -0.024 0.000 0.642 228 G HN 0.695 nan 8.290 nan 0.000 0.536 229 K N -0.708 119.673 120.400 -0.032 0.000 2.353 229 K HA 0.493 4.810 4.320 -0.006 0.000 0.195 229 K C 0.549 177.137 176.600 -0.020 0.000 1.031 229 K CA 0.226 56.498 56.287 -0.026 0.000 1.079 229 K CB 0.538 33.010 32.500 -0.046 0.000 0.857 229 K HN 0.390 nan 8.250 nan 0.000 0.535 230 L N -0.327 120.880 121.223 -0.026 0.000 2.422 230 L HA 0.459 4.795 4.340 -0.006 0.000 0.264 230 L C -0.441 176.416 176.870 -0.022 0.000 0.984 230 L CA -0.722 54.106 54.840 -0.021 0.000 0.819 230 L CB 2.392 44.432 42.059 -0.031 0.000 1.330 230 L HN -0.191 nan 8.230 nan 0.000 0.410 231 T N 0.240 114.784 114.554 -0.017 0.000 2.711 231 T HA 0.859 5.206 4.350 -0.006 0.000 0.302 231 T C -0.962 173.724 174.700 -0.024 0.000 1.373 231 T CA 0.211 62.296 62.100 -0.024 0.000 1.000 231 T CB 2.125 70.979 68.868 -0.023 0.000 1.483 231 T HN 1.026 nan 8.240 nan 0.000 0.499 232 G N 0.573 109.352 108.800 -0.036 0.000 2.325 232 G HA2 0.568 4.524 3.960 -0.006 0.000 0.295 232 G HA3 0.568 4.524 3.960 -0.006 0.000 0.295 232 G C -1.748 173.108 174.900 -0.074 0.000 1.274 232 G CA -0.104 44.969 45.100 -0.044 0.000 0.857 232 G HN 1.041 nan 8.290 nan 0.000 0.499 233 M N -1.067 118.471 119.600 -0.102 0.000 3.213 233 M HA 0.869 5.346 4.480 -0.006 0.000 0.278 233 M C -0.277 175.902 176.300 -0.202 0.000 1.332 233 M CA -0.739 54.458 55.300 -0.171 0.000 0.810 233 M CB 1.631 34.086 32.600 -0.242 0.000 1.676 233 M HN 1.295 nan 8.290 nan 0.000 0.463 234 S N -0.769 114.757 115.700 -0.290 0.000 2.627 234 S HA 0.907 5.374 4.470 -0.006 0.000 0.283 234 S C -1.555 172.802 174.600 -0.404 0.000 1.127 234 S CA -0.714 57.350 58.200 -0.227 0.000 0.863 234 S CB 1.522 64.663 63.200 -0.098 0.000 1.121 234 S HN 0.563 nan 8.310 nan 0.000 0.479 235 F N 0.826 120.786 119.950 0.017 0.000 2.553 235 F HA 0.504 5.028 4.527 -0.005 0.000 0.335 235 F C 0.311 176.128 175.800 0.029 0.000 1.148 235 F CA -0.715 57.293 58.000 0.014 0.000 0.963 235 F CB 1.705 40.712 39.000 0.011 0.000 1.217 235 F HN 0.343 nan 8.300 nan 0.000 0.441 236 R N 2.901 123.503 120.500 0.170 0.000 2.267 236 R HA 0.560 4.897 4.340 -0.006 0.000 0.319 236 R C -0.495 175.874 176.300 0.116 0.000 1.067 236 R CA -0.369 55.803 56.100 0.119 0.000 0.936 236 R CB 1.139 31.466 30.300 0.045 0.000 1.006 236 R HN 0.512 nan 8.270 nan 0.000 0.452 237 V N 0.808 120.781 119.914 0.098 0.000 2.960 237 V HA 0.571 4.687 4.120 -0.006 0.000 0.315 237 V C -2.359 173.744 176.094 0.015 0.000 1.087 237 V CA -2.809 59.521 62.300 0.051 0.000 0.982 237 V CB 2.212 34.060 31.823 0.042 0.000 1.039 237 V HN 0.456 nan 8.190 nan 0.000 0.437 238 P HA 0.192 nan 4.420 nan 0.000 0.235 238 P C -0.164 177.100 177.300 -0.061 0.000 1.720 238 P CA 0.538 63.591 63.100 -0.078 0.000 1.003 238 P CB -0.862 30.753 31.700 -0.143 0.000 1.968 239 T N -4.144 110.392 114.554 -0.030 0.000 2.907 239 T HA 0.265 4.612 4.350 -0.006 0.000 0.292 239 T C 0.626 175.310 174.700 -0.026 0.000 1.043 239 T CA -0.706 61.377 62.100 -0.027 0.000 1.003 239 T CB 1.821 70.687 68.868 -0.003 0.000 1.084 239 T HN -0.145 nan 8.240 nan 0.000 0.483 240 V N 0.209 120.100 119.914 -0.038 0.000 2.719 240 V HA 0.181 4.298 4.120 -0.006 0.000 0.252 240 V C 0.165 176.242 176.094 -0.028 0.000 1.065 240 V CA 2.069 64.348 62.300 -0.035 0.000 1.086 240 V CB -0.686 31.105 31.823 -0.054 0.000 0.700 240 V HN 1.104 nan 8.190 nan 0.000 0.467 241 D N -2.699 117.677 120.400 -0.040 0.000 2.694 241 D HA 0.417 5.054 4.640 -0.006 0.000 0.260 241 D C -1.255 175.015 176.300 -0.050 0.000 1.250 241 D CA 0.505 54.483 54.000 -0.038 0.000 0.763 241 D CB 2.054 42.837 40.800 -0.029 0.000 1.311 241 D HN 0.082 nan 8.370 nan 0.000 0.420 242 V N 0.395 120.259 119.914 -0.083 0.000 3.322 242 V HA 0.050 4.167 4.120 -0.006 0.000 0.477 242 V C -0.431 175.540 176.094 -0.204 0.000 0.682 242 V CA 0.409 62.653 62.300 -0.092 0.000 2.020 242 V CB -1.213 30.642 31.823 0.052 0.000 2.473 242 V HN 0.655 nan 8.190 nan 0.000 0.500 243 S N 2.423 117.806 115.700 -0.528 0.000 2.709 243 S HA 0.930 5.396 4.470 -0.006 0.000 0.302 243 S C -0.479 173.831 174.600 -0.484 0.000 1.127 243 S CA -0.294 57.531 58.200 -0.626 0.000 0.905 243 S CB 2.575 65.111 63.200 -1.108 0.000 1.151 243 S HN 1.717 nan 8.310 nan 0.000 0.510 244 V N 1.262 121.019 119.914 -0.261 0.000 2.760 244 V HA 0.652 4.769 4.120 -0.006 0.000 0.309 244 V C -1.295 174.791 176.094 -0.013 0.000 1.077 244 V CA -0.485 61.660 62.300 -0.257 0.000 0.910 244 V CB 1.856 33.158 31.823 -0.870 0.000 1.008 244 V HN 0.675 nan 8.190 nan 0.000 0.424 245 V N 5.230 125.154 119.914 0.018 0.000 2.481 245 V HA 0.504 4.620 4.120 -0.006 0.000 0.286 245 V C -0.457 175.584 176.094 -0.088 0.000 1.042 245 V CA -0.252 62.046 62.300 -0.002 0.000 0.928 245 V CB 1.775 33.572 31.823 -0.043 0.000 0.986 245 V HN 0.952 nan 8.190 nan 0.000 0.462 246 D N 4.696 125.064 120.400 -0.053 0.000 2.454 246 D HA 0.287 4.924 4.640 -0.006 0.000 0.247 246 D C -1.101 175.181 176.300 -0.030 0.000 1.129 246 D CA -0.404 53.559 54.000 -0.061 0.000 0.877 246 D CB 1.511 42.283 40.800 -0.048 0.000 1.082 246 D HN 0.330 nan 8.370 nan 0.000 0.537 247 L N 3.525 124.735 121.223 -0.023 0.000 2.280 247 L HA 0.490 4.826 4.340 -0.006 0.000 0.287 247 L C -0.617 176.231 176.870 -0.036 0.000 1.023 247 L CA -0.087 54.746 54.840 -0.013 0.000 0.819 247 L CB 1.617 43.682 42.059 0.011 0.000 1.212 247 L HN 0.165 nan 8.230 nan 0.000 0.420 248 T N 5.055 119.575 114.554 -0.056 0.000 2.743 248 T HA 0.540 4.886 4.350 -0.006 0.000 0.292 248 T C -0.679 173.973 174.700 -0.080 0.000 0.972 248 T CA -0.217 61.798 62.100 -0.141 0.000 0.967 248 T CB 1.114 69.898 68.868 -0.139 0.000 0.926 248 T HN 0.459 nan 8.240 nan 0.000 0.459 249 V N 3.975 123.827 119.914 -0.104 0.000 2.962 249 V HA 0.658 4.774 4.120 -0.006 0.000 0.313 249 V C -0.967 175.214 176.094 0.145 0.000 1.099 249 V CA -1.166 61.157 62.300 0.039 0.000 0.971 249 V CB 2.216 34.072 31.823 0.054 0.000 1.028 249 V HN 0.732 nan 8.190 nan 0.000 0.430 250 R N 5.315 125.965 120.500 0.249 0.000 2.343 250 R HA 0.574 4.910 4.340 -0.006 0.000 0.320 250 R C -0.614 175.793 176.300 0.178 0.000 0.956 250 R CA -0.462 55.817 56.100 0.298 0.000 0.836 250 R CB 1.323 31.773 30.300 0.250 0.000 1.151 250 R HN 0.816 nan 8.270 nan 0.000 0.450 251 I N -0.176 120.487 120.570 0.155 0.000 2.707 251 I HA 0.368 4.535 4.170 -0.006 0.000 0.309 251 I C 0.760 176.949 176.117 0.120 0.000 1.001 251 I CA -0.780 60.606 61.300 0.142 0.000 1.129 251 I CB 1.876 39.955 38.000 0.130 0.000 1.308 251 I HN 0.526 nan 8.210 nan 0.000 0.466 252 E N 1.887 122.162 120.200 0.126 0.000 2.016 252 E HA -0.051 4.296 4.350 -0.006 0.000 0.190 252 E C 0.421 177.076 176.600 0.091 0.000 0.985 252 E CA 1.088 57.545 56.400 0.094 0.000 0.802 252 E CB 0.162 29.908 29.700 0.077 0.000 0.762 252 E HN 0.475 nan 8.360 nan 0.000 0.448 253 K N 1.230 121.708 120.400 0.129 0.000 2.276 253 K HA 0.302 4.619 4.320 -0.006 0.000 0.285 253 K C -0.909 175.763 176.600 0.121 0.000 1.062 253 K CA -0.415 55.956 56.287 0.140 0.000 0.918 253 K CB 1.062 33.682 32.500 0.200 0.000 1.055 253 K HN 0.014 nan 8.250 nan 0.000 0.477 254 A N 2.969 125.831 122.820 0.070 0.000 2.546 254 A HA 0.383 4.700 4.320 -0.006 0.000 0.243 254 A C -0.399 177.181 177.584 -0.006 0.000 1.063 254 A CA 0.347 52.399 52.037 0.026 0.000 0.757 254 A CB 0.102 19.120 19.000 0.029 0.000 0.991 254 A HN 0.776 nan 8.150 nan 0.000 0.503 255 A N 2.536 125.289 122.820 -0.112 0.000 2.488 255 A HA 0.651 4.968 4.320 -0.006 0.000 0.295 255 A C 0.101 177.589 177.584 -0.160 0.000 1.045 255 A CA 0.047 51.960 52.037 -0.207 0.000 0.703 255 A CB 0.630 19.205 19.000 -0.709 0.000 1.271 255 A HN 2.059 nan 8.150 nan 0.000 0.400 256 S N 1.392 117.049 115.700 -0.071 0.000 2.593 256 S HA 0.254 4.721 4.470 -0.006 0.000 0.269 256 S C 0.860 175.460 174.600 -0.001 0.000 1.334 256 S CA 0.149 58.349 58.200 -0.000 0.000 1.015 256 S CB 0.194 63.413 63.200 0.032 0.000 0.912 256 S HN 1.114 nan 8.310 nan 0.000 0.541 257 Y N 1.355 121.636 120.300 -0.032 0.000 2.256 257 Y HA -0.159 4.387 4.550 -0.006 0.000 0.288 257 Y C 1.753 177.681 175.900 0.045 0.000 1.155 257 Y CA 2.183 60.283 58.100 -0.000 0.000 1.203 257 Y CB -0.490 37.986 38.460 0.027 0.000 0.980 257 Y HN 0.751 nan 8.280 nan 0.000 0.530 258 D N -0.363 120.066 120.400 0.048 0.000 2.178 258 D HA -0.134 4.503 4.640 -0.006 0.000 0.202 258 D C 2.244 178.531 176.300 -0.022 0.000 0.974 258 D CA 1.262 55.272 54.000 0.016 0.000 0.841 258 D CB -0.371 40.471 40.800 0.071 0.000 0.953 258 D HN 0.468 nan 8.370 nan 0.000 0.478 259 A N 0.583 123.390 122.820 -0.021 0.000 1.898 259 A HA -0.104 4.213 4.320 -0.006 0.000 0.216 259 A C 2.355 179.974 177.584 0.058 0.000 1.181 259 A CA 0.718 52.775 52.037 0.033 0.000 0.620 259 A CB -0.596 18.435 19.000 0.052 0.000 0.819 259 A HN 0.184 nan 8.150 nan 0.000 0.442 260 I N -0.513 119.981 120.570 -0.126 0.000 2.179 260 I HA -0.294 3.873 4.170 -0.006 0.000 0.242 260 I C 2.499 178.530 176.117 -0.143 0.000 1.088 260 I CA 1.697 62.917 61.300 -0.133 0.000 1.357 260 I CB -0.319 37.488 38.000 -0.322 0.000 1.051 260 I HN 0.282 nan 8.210 nan 0.000 0.409 261 K N 0.821 121.104 120.400 -0.195 0.000 2.009 261 K HA -0.185 4.131 4.320 -0.006 0.000 0.210 261 K C 2.319 178.904 176.600 -0.026 0.000 1.049 261 K CA 2.069 58.351 56.287 -0.010 0.000 0.929 261 K CB -0.308 32.256 32.500 0.106 0.000 0.714 261 K HN 0.395 nan 8.250 nan 0.000 0.440 262 S N 0.830 116.503 115.700 -0.045 0.000 2.400 262 S HA -0.145 4.322 4.470 -0.006 0.000 0.232 262 S C 2.218 176.752 174.600 -0.110 0.000 1.025 262 S CA 1.056 59.200 58.200 -0.093 0.000 0.993 262 S CB -0.322 62.855 63.200 -0.038 0.000 0.808 262 S HN 0.313 nan 8.310 nan 0.000 0.478 263 A N 1.879 124.669 122.820 -0.050 0.000 1.898 263 A HA 0.162 4.479 4.320 -0.006 0.000 0.216 263 A C 2.230 179.741 177.584 -0.123 0.000 1.181 263 A CA 1.329 53.328 52.037 -0.065 0.000 0.620 263 A CB -0.733 18.277 19.000 0.017 0.000 0.819 263 A HN 0.582 nan 8.150 nan 0.000 0.442 264 I N -0.713 119.756 120.570 -0.168 0.000 2.315 264 I HA -0.213 3.953 4.170 -0.006 0.000 0.248 264 I C 2.497 178.526 176.117 -0.146 0.000 1.117 264 I CA 1.630 62.818 61.300 -0.187 0.000 1.404 264 I CB -0.199 37.544 38.000 -0.429 0.000 1.071 264 I HN 0.349 nan 8.210 nan 0.000 0.419 265 K N 0.957 121.151 120.400 -0.344 0.000 2.057 265 K HA -0.166 4.150 4.320 -0.006 0.000 0.207 265 K C 2.265 178.711 176.600 -0.257 0.000 1.049 265 K CA 1.826 57.769 56.287 -0.573 0.000 0.931 265 K CB 0.029 31.944 32.500 -0.974 0.000 0.714 265 K HN 0.164 nan 8.250 nan 0.000 0.440 266 S N 0.731 116.315 115.700 -0.194 0.000 2.359 266 S HA -0.190 4.276 4.470 -0.006 0.000 0.224 266 S C 2.098 176.645 174.600 -0.087 0.000 1.035 266 S CA 1.308 59.436 58.200 -0.121 0.000 1.018 266 S CB -0.436 62.702 63.200 -0.104 0.000 0.876 266 S HN 0.536 nan 8.310 nan 0.000 0.448 267 A N 1.848 124.617 122.820 -0.084 0.000 1.908 267 A HA -0.132 4.185 4.320 -0.006 0.000 0.218 267 A C 2.364 179.932 177.584 -0.026 0.000 1.181 267 A CA 2.111 54.115 52.037 -0.055 0.000 0.627 267 A CB -1.045 17.920 19.000 -0.057 0.000 0.818 267 A HN 0.638 nan 8.150 nan 0.000 0.445 268 S N -0.605 115.088 115.700 -0.013 0.000 2.474 268 S HA -0.094 4.373 4.470 -0.006 0.000 0.235 268 S C 1.326 175.937 174.600 0.019 0.000 0.997 268 S CA 1.411 59.633 58.200 0.035 0.000 0.949 268 S CB -0.265 62.999 63.200 0.106 0.000 0.766 268 S HN 0.666 nan 8.310 nan 0.000 0.517 269 E N 0.349 120.539 120.200 -0.016 0.000 2.476 269 E HA 0.271 4.618 4.350 -0.006 0.000 0.199 269 E C 1.287 177.877 176.600 -0.016 0.000 1.021 269 E CA 0.202 56.593 56.400 -0.015 0.000 0.907 269 E CB 0.513 30.191 29.700 -0.037 0.000 0.974 269 E HN 0.653 nan 8.360 nan 0.000 0.489 270 G N 0.565 109.353 108.800 -0.020 0.000 3.392 270 G HA2 0.040 3.996 3.960 -0.006 0.000 0.188 270 G HA3 0.040 3.996 3.960 -0.006 0.000 0.188 270 G C 0.800 175.692 174.900 -0.014 0.000 1.485 270 G CA -0.258 44.830 45.100 -0.020 0.000 0.943 270 G HN -0.131 nan 8.290 nan 0.000 0.627 271 K N -0.251 120.138 120.400 -0.018 0.000 2.032 271 K HA 0.022 4.339 4.320 -0.006 0.000 0.209 271 K C 2.298 178.890 176.600 -0.013 0.000 1.048 271 K CA 0.874 57.151 56.287 -0.016 0.000 0.927 271 K CB -0.441 32.047 32.500 -0.020 0.000 0.712 271 K HN 0.190 nan 8.250 nan 0.000 0.441 272 L N 1.542 122.757 121.223 -0.012 0.000 2.711 272 L HA -0.018 4.319 4.340 -0.006 0.000 0.242 272 L C 0.842 177.718 176.870 0.010 0.000 1.153 272 L CA 0.031 54.868 54.840 -0.005 0.000 0.898 272 L CB -0.403 41.654 42.059 -0.004 0.000 1.044 272 L HN 0.090 nan 8.230 nan 0.000 0.437 273 K N 0.450 120.856 120.400 0.009 0.000 2.489 273 K HA 0.172 4.489 4.320 -0.006 0.000 0.278 273 K C 1.256 177.870 176.600 0.024 0.000 1.000 273 K CA 0.976 57.277 56.287 0.023 0.000 1.012 273 K CB 0.409 32.919 32.500 0.017 0.000 0.903 273 K HN 0.178 nan 8.250 nan 0.000 0.485 274 G N 3.593 112.417 108.800 0.041 0.000 2.268 274 G HA2 -0.236 3.721 3.960 -0.006 0.000 0.240 274 G HA3 -0.236 3.721 3.960 -0.006 0.000 0.240 274 G C 0.580 175.501 174.900 0.035 0.000 1.010 274 G CA 0.255 45.377 45.100 0.037 0.000 0.618 274 G HN 0.521 nan 8.290 nan 0.000 0.516 275 I N 0.795 121.384 120.570 0.032 0.000 2.899 275 I HA 0.380 4.547 4.170 -0.006 0.000 0.257 275 I C 1.436 177.587 176.117 0.057 0.000 1.115 275 I CA 0.621 61.938 61.300 0.028 0.000 1.451 275 I CB -0.436 37.567 38.000 0.005 0.000 1.251 275 I HN 0.151 nan 8.210 nan 0.000 0.456 276 I N 1.006 121.614 120.570 0.063 0.000 2.377 276 I HA 0.468 4.635 4.170 -0.006 0.000 0.293 276 I C 0.351 176.550 176.117 0.136 0.000 0.987 276 I CA -0.387 60.970 61.300 0.095 0.000 1.185 276 I CB 1.566 39.610 38.000 0.074 0.000 1.341 276 I HN 0.017 nan 8.210 nan 0.000 0.455 277 G N 4.472 113.386 108.800 0.189 0.000 2.537 277 G HA2 0.575 4.531 3.960 -0.006 0.000 0.323 277 G HA3 0.575 4.531 3.960 -0.006 0.000 0.323 277 G C -2.062 173.045 174.900 0.344 0.000 1.207 277 G CA -0.399 44.843 45.100 0.237 0.000 0.976 277 G HN 0.536 nan 8.290 nan 0.000 0.487 278 Y N 0.438 120.859 120.300 0.202 0.000 2.396 278 Y HA 0.522 5.069 4.550 -0.005 0.000 0.332 278 Y C -0.608 175.424 175.900 0.220 0.000 1.034 278 Y CA -0.929 57.322 58.100 0.251 0.000 1.057 278 Y CB 1.989 40.566 38.460 0.195 0.000 1.220 278 Y HN 0.714 nan 8.280 nan 0.000 0.440 279 V N 2.328 122.132 119.914 -0.184 0.000 3.007 279 V HA 0.691 4.808 4.120 -0.006 0.000 0.311 279 V C -0.971 174.963 176.094 -0.267 0.000 1.120 279 V CA -0.794 61.458 62.300 -0.080 0.000 0.980 279 V CB 2.016 33.896 31.823 0.095 0.000 1.033 279 V HN 0.855 nan 8.190 nan 0.000 0.429 280 E N 0.602 120.752 120.200 -0.082 0.000 3.843 280 E HA 0.490 4.837 4.350 -0.006 0.000 0.189 280 E C -0.517 176.089 176.600 0.010 0.000 1.013 280 E CA -0.519 55.852 56.400 -0.048 0.000 1.395 280 E CB 0.750 30.475 29.700 0.042 0.000 1.136 280 E HN 0.822 nan 8.360 nan 0.000 0.444 281 E N 0.645 120.847 120.200 0.003 0.000 2.299 281 E HA 0.238 4.584 4.350 -0.006 0.000 0.260 281 E C -0.848 175.752 176.600 -0.000 0.000 0.944 281 E CA -1.067 55.332 56.400 -0.002 0.000 0.815 281 E CB 1.058 30.744 29.700 -0.025 0.000 1.252 281 E HN 0.087 nan 8.360 nan 0.000 0.418 282 D N 2.023 122.416 120.400 -0.011 0.000 2.688 282 D HA 0.146 4.782 4.640 -0.006 0.000 0.228 282 D C -0.331 175.948 176.300 -0.035 0.000 1.116 282 D CA 0.297 54.296 54.000 -0.003 0.000 1.023 282 D CB -0.296 40.500 40.800 -0.007 0.000 1.100 282 D HN 0.180 nan 8.370 nan 0.000 0.487 283 L N 0.185 121.382 121.223 -0.043 0.000 2.416 283 L HA 0.567 4.904 4.340 -0.006 0.000 0.262 283 L C 0.693 177.486 176.870 -0.129 0.000 1.093 283 L CA -1.063 53.670 54.840 -0.180 0.000 0.801 283 L CB 1.297 43.124 42.059 -0.386 0.000 1.191 283 L HN -0.032 nan 8.230 nan 0.000 0.459 284 V N -2.840 116.905 119.914 -0.281 0.000 3.155 284 V HA 0.412 4.529 4.120 -0.006 0.000 0.313 284 V C 0.878 176.695 176.094 -0.463 0.000 1.162 284 V CA -0.051 62.120 62.300 -0.215 0.000 1.048 284 V CB 1.375 33.150 31.823 -0.080 0.000 1.092 284 V HN 0.893 nan 8.190 nan 0.000 0.447 285 S N 0.503 116.000 115.700 -0.339 0.000 2.372 285 S HA -0.293 4.174 4.470 -0.006 0.000 0.227 285 S C 1.825 176.343 174.600 -0.137 0.000 1.044 285 S CA 2.574 60.641 58.200 -0.222 0.000 1.050 285 S CB -1.651 61.635 63.200 0.142 0.000 0.901 285 S HN 1.731 nan 8.310 nan 0.000 0.447 286 T N -0.354 114.107 114.554 -0.154 0.000 2.929 286 T HA -0.094 4.252 4.350 -0.006 0.000 0.271 286 T C 1.210 175.761 174.700 -0.248 0.000 1.085 286 T CA 1.339 63.343 62.100 -0.159 0.000 1.125 286 T CB -0.711 68.074 68.868 -0.138 0.000 0.874 286 T HN 0.348 nan 8.240 nan 0.000 0.494 287 D N 0.750 120.895 120.400 -0.425 0.000 2.350 287 D HA 0.010 4.647 4.640 -0.006 0.000 0.216 287 D C 0.684 176.541 176.300 -0.738 0.000 0.968 287 D CA 0.711 54.336 54.000 -0.625 0.000 0.894 287 D CB -0.263 40.026 40.800 -0.851 0.000 0.909 287 D HN 0.550 nan 8.370 nan 0.000 0.520 288 F N 0.073 119.863 119.950 -0.266 0.000 2.653 288 F HA 0.131 4.655 4.527 -0.004 0.000 0.304 288 F C 0.740 176.497 175.800 -0.071 0.000 1.092 288 F CA -0.365 57.537 58.000 -0.164 0.000 1.279 288 F CB 0.205 39.093 39.000 -0.187 0.000 1.044 288 F HN -0.341 nan 8.300 nan 0.000 0.564 289 V N 1.253 121.170 119.914 0.004 0.000 2.485 289 V HA 0.332 4.448 4.120 -0.006 0.000 0.287 289 V C 1.198 177.267 176.094 -0.042 0.000 1.022 289 V CA 0.885 63.176 62.300 -0.016 0.000 1.067 289 V CB 0.194 31.942 31.823 -0.125 0.000 0.967 289 V HN 0.671 nan 8.190 nan 0.000 0.479 290 G N 3.593 112.382 108.800 -0.019 0.000 2.157 290 G HA2 -0.202 3.754 3.960 -0.006 0.000 0.239 290 G HA3 -0.202 3.754 3.960 -0.006 0.000 0.239 290 G C 0.085 175.013 174.900 0.048 0.000 0.982 290 G CA 0.118 45.043 45.100 -0.293 0.000 0.650 290 G HN 0.729 nan 8.290 nan 0.000 0.527 291 D N 0.997 121.551 120.400 0.256 0.000 2.312 291 D HA 0.431 5.068 4.640 -0.006 0.000 0.252 291 D C 1.797 178.380 176.300 0.472 0.000 1.150 291 D CA 0.486 54.679 54.000 0.323 0.000 0.870 291 D CB 1.106 42.096 40.800 0.317 0.000 1.153 291 D HN 0.304 nan 8.370 nan 0.000 0.457 292 S N 3.561 119.496 115.700 0.392 0.000 2.522 292 S HA 0.013 4.479 4.470 -0.006 0.000 0.227 292 S C 0.970 175.641 174.600 0.118 0.000 0.986 292 S CA -0.136 58.197 58.200 0.221 0.000 0.929 292 S CB 0.276 63.556 63.200 0.133 0.000 0.769 292 S HN 0.309 nan 8.310 nan 0.000 0.529 293 R N 1.632 122.227 120.500 0.159 0.000 2.738 293 R HA 0.394 4.731 4.340 -0.006 0.000 0.268 293 R C 1.375 177.753 176.300 0.130 0.000 1.062 293 R CA 0.465 56.640 56.100 0.125 0.000 1.158 293 R CB 0.155 30.544 30.300 0.149 0.000 1.046 293 R HN 0.155 nan 8.270 nan 0.000 0.493 294 S N -0.687 115.067 115.700 0.090 0.000 2.446 294 S HA 0.016 4.483 4.470 -0.006 0.000 0.225 294 S C 0.296 174.946 174.600 0.084 0.000 1.016 294 S CA 0.634 58.884 58.200 0.084 0.000 0.943 294 S CB 0.241 63.461 63.200 0.035 0.000 0.786 294 S HN 0.518 nan 8.310 nan 0.000 0.508 295 S N 0.503 116.261 115.700 0.095 0.000 2.689 295 S HA 0.542 5.008 4.470 -0.006 0.000 0.274 295 S C -1.562 173.129 174.600 0.152 0.000 1.176 295 S CA -0.657 57.601 58.200 0.097 0.000 1.014 295 S CB 0.284 63.513 63.200 0.048 0.000 1.071 295 S HN 0.099 nan 8.310 nan 0.000 0.478 296 I N 5.503 126.173 120.570 0.167 0.000 2.337 296 I HA 0.379 4.545 4.170 -0.006 0.000 0.285 296 I C -0.202 176.049 176.117 0.224 0.000 1.041 296 I CA -0.402 61.017 61.300 0.198 0.000 1.199 296 I CB 0.624 38.717 38.000 0.155 0.000 1.370 296 I HN 0.628 nan 8.210 nan 0.000 0.470 297 F N 5.993 126.000 119.950 0.094 0.000 2.543 297 F HA 0.099 4.623 4.527 -0.005 0.000 0.375 297 F C 0.773 176.578 175.800 0.008 0.000 1.075 297 F CA 0.057 58.087 58.000 0.050 0.000 1.225 297 F CB 0.350 39.399 39.000 0.082 0.000 1.099 297 F HN 0.450 nan 8.300 nan 0.000 0.561 298 D N 6.029 126.099 120.400 -0.551 0.000 2.479 298 D HA 0.266 4.902 4.640 -0.006 0.000 0.218 298 D C 0.870 176.722 176.300 -0.746 0.000 1.131 298 D CA 0.275 54.050 54.000 -0.375 0.000 0.916 298 D CB 1.298 42.083 40.800 -0.024 0.000 1.022 298 D HN 0.759 nan 8.370 nan 0.000 0.515 299 A N 4.805 127.222 122.820 -0.672 0.000 1.873 299 A HA -0.235 4.082 4.320 -0.006 0.000 0.218 299 A C 1.943 179.506 177.584 -0.035 0.000 1.193 299 A CA 1.430 53.259 52.037 -0.347 0.000 0.629 299 A CB -0.181 18.724 19.000 -0.159 0.000 0.826 299 A HN 0.572 nan 8.150 nan 0.000 0.447 300 K N -0.573 119.801 120.400 -0.043 0.000 2.288 300 K HA 0.132 4.449 4.320 -0.006 0.000 0.201 300 K C 2.098 178.677 176.600 -0.035 0.000 1.048 300 K CA 0.745 57.036 56.287 0.007 0.000 0.956 300 K CB -0.183 32.325 32.500 0.014 0.000 0.746 300 K HN 0.459 nan 8.250 nan 0.000 0.461 301 A N 1.776 124.555 122.820 -0.067 0.000 1.970 301 A HA 0.067 4.384 4.320 -0.006 0.000 0.216 301 A C 1.425 178.933 177.584 -0.125 0.000 1.170 301 A CA 0.888 52.877 52.037 -0.079 0.000 0.645 301 A CB -0.545 18.412 19.000 -0.071 0.000 0.816 301 A HN 0.312 nan 8.150 nan 0.000 0.447 302 G N -1.092 107.630 108.800 -0.129 0.000 2.634 302 G HA2 0.461 4.417 3.960 -0.006 0.000 0.255 302 G HA3 0.461 4.417 3.960 -0.006 0.000 0.255 302 G C -0.503 174.199 174.900 -0.329 0.000 1.205 302 G CA -0.099 44.931 45.100 -0.117 0.000 0.884 302 G HN 0.523 nan 8.290 nan 0.000 0.549 303 I N -0.691 119.686 120.570 -0.323 0.000 2.841 303 I HA 0.600 4.767 4.170 -0.006 0.000 0.298 303 I C -0.595 175.346 176.117 -0.293 0.000 1.304 303 I CA -1.019 60.029 61.300 -0.421 0.000 1.019 303 I CB 2.082 39.933 38.000 -0.248 0.000 1.282 303 I HN 0.714 nan 8.210 nan 0.000 0.432 304 A N 5.580 128.235 122.820 -0.276 0.000 2.330 304 A HA 0.539 4.855 4.320 -0.006 0.000 0.327 304 A C -0.153 177.398 177.584 -0.055 0.000 1.155 304 A CA -0.514 51.463 52.037 -0.101 0.000 0.803 304 A CB 1.554 20.561 19.000 0.011 0.000 1.208 304 A HN 0.811 nan 8.150 nan 0.000 0.477 305 L N 1.890 123.115 121.223 0.003 0.000 2.102 305 L HA 0.217 4.553 4.340 -0.006 0.000 0.202 305 L C 0.537 177.455 176.870 0.080 0.000 1.076 305 L CA 2.050 56.933 54.840 0.071 0.000 0.761 305 L CB -0.419 41.767 42.059 0.211 0.000 0.921 305 L HN 0.968 nan 8.230 nan 0.000 0.444 306 N N -3.957 114.806 118.700 0.106 0.000 3.243 306 N HA 0.173 4.909 4.740 -0.006 0.000 0.280 306 N C -0.320 175.234 175.510 0.075 0.000 1.545 306 N CA -0.339 52.761 53.050 0.083 0.000 0.854 306 N CB -0.196 38.343 38.487 0.087 0.000 1.612 306 N HN -0.220 nan 8.380 nan 0.000 0.577 307 D N -0.978 119.452 120.400 0.050 0.000 2.392 307 D HA -0.005 4.631 4.640 -0.006 0.000 0.228 307 D C -0.171 176.140 176.300 0.019 0.000 1.003 307 D CA 0.767 54.780 54.000 0.022 0.000 0.917 307 D CB -0.306 40.502 40.800 0.013 0.000 0.890 307 D HN 0.453 nan 8.370 nan 0.000 0.532 308 N N -0.650 118.095 118.700 0.074 0.000 2.143 308 N HA 0.016 4.753 4.740 -0.006 0.000 0.229 308 N C -0.784 174.858 175.510 0.221 0.000 1.294 308 N CA -0.190 52.919 53.050 0.099 0.000 0.883 308 N CB 1.470 40.006 38.487 0.082 0.000 1.148 308 N HN -0.019 nan 8.380 nan 0.000 0.511 309 F N 1.677 121.628 119.950 0.002 0.000 2.671 309 F HA 0.485 5.009 4.527 -0.005 0.000 0.332 309 F C -1.091 174.720 175.800 0.019 0.000 1.189 309 F CA -0.957 57.050 58.000 0.012 0.000 0.988 309 F CB 1.078 40.084 39.000 0.009 0.000 1.258 309 F HN -0.326 nan 8.300 nan 0.000 0.471 310 V N 5.675 125.407 119.914 -0.303 0.000 3.159 310 V HA 0.615 4.732 4.120 -0.006 0.000 0.308 310 V C -1.733 174.194 176.094 -0.279 0.000 1.190 310 V CA -0.797 61.369 62.300 -0.223 0.000 1.037 310 V CB 2.450 34.270 31.823 -0.006 0.000 1.060 310 V HN 0.724 nan 8.190 nan 0.000 0.437 311 K N 4.337 124.639 120.400 -0.162 0.000 2.450 311 K HA 0.673 4.989 4.320 -0.006 0.000 0.257 311 K C -1.807 174.803 176.600 0.017 0.000 0.953 311 K CA -0.597 55.618 56.287 -0.119 0.000 0.844 311 K CB 1.319 33.727 32.500 -0.153 0.000 1.103 311 K HN 0.697 nan 8.250 nan 0.000 0.429 312 L N 4.423 125.685 121.223 0.064 0.000 2.334 312 L HA 0.587 4.924 4.340 -0.006 0.000 0.276 312 L C -0.445 176.457 176.870 0.053 0.000 1.014 312 L CA -1.329 53.623 54.840 0.186 0.000 0.815 312 L CB 1.799 44.049 42.059 0.318 0.000 1.268 312 L HN 0.417 nan 8.230 nan 0.000 0.428 313 V N 1.246 121.126 119.914 -0.058 0.000 2.604 313 V HA 0.961 5.077 4.120 -0.006 0.000 0.305 313 V C -0.684 175.276 176.094 -0.223 0.000 1.043 313 V CA -0.148 62.035 62.300 -0.195 0.000 0.888 313 V CB 1.643 33.282 31.823 -0.306 0.000 0.995 313 V HN 0.879 nan 8.190 nan 0.000 0.429 314 A N 5.611 128.311 122.820 -0.200 0.000 2.408 314 A HA 0.788 5.105 4.320 -0.006 0.000 0.295 314 A C -1.222 176.275 177.584 -0.146 0.000 1.040 314 A CA -0.666 51.314 52.037 -0.096 0.000 0.707 314 A CB 0.807 19.855 19.000 0.079 0.000 1.235 314 A HN 0.977 nan 8.150 nan 0.000 0.418 315 W N 0.801 121.994 121.300 -0.179 0.000 2.183 315 W HA 0.609 5.267 4.660 -0.005 0.000 0.348 315 W C -0.011 176.514 176.519 0.010 0.000 1.257 315 W CA 0.578 57.759 57.345 -0.274 0.000 1.324 315 W CB 0.625 29.442 29.460 -1.072 0.000 1.144 315 W HN 0.702 nan 8.180 nan 0.000 0.622 316 Y N -0.966 119.379 120.300 0.075 0.000 2.357 316 Y HA 0.169 4.716 4.550 -0.005 0.000 0.319 316 Y C -1.081 174.889 175.900 0.117 0.000 1.225 316 Y CA -1.526 56.622 58.100 0.080 0.000 1.095 316 Y CB 0.555 39.047 38.460 0.053 0.000 1.302 316 Y HN 0.319 nan 8.280 nan 0.000 0.429 317 D N 4.825 125.356 120.400 0.218 0.000 2.383 317 D HA -0.006 4.630 4.640 -0.006 0.000 0.245 317 D C 0.788 177.206 176.300 0.196 0.000 1.263 317 D CA 0.272 54.381 54.000 0.182 0.000 0.936 317 D CB 0.496 41.488 40.800 0.320 0.000 1.053 317 D HN 0.850 nan 8.370 nan 0.000 0.507 318 N N 3.338 122.040 118.700 0.002 0.000 2.258 318 N HA -0.233 4.503 4.740 -0.006 0.000 0.187 318 N C 0.840 176.467 175.510 0.195 0.000 1.012 318 N CA 1.153 54.265 53.050 0.104 0.000 0.870 318 N CB 0.037 38.437 38.487 -0.145 0.000 0.977 318 N HN 0.565 nan 8.380 nan 0.000 0.434 319 E N -0.207 120.121 120.200 0.215 0.000 2.045 319 E HA -0.026 4.320 4.350 -0.006 0.000 0.190 319 E C 1.754 178.522 176.600 0.279 0.000 0.968 319 E CA 0.241 56.791 56.400 0.251 0.000 0.813 319 E CB -0.246 29.639 29.700 0.308 0.000 0.780 319 E HN 0.396 nan 8.360 nan 0.000 0.455 320 W N 1.539 122.874 121.300 0.058 0.000 2.407 320 W HA -0.074 4.584 4.660 -0.004 0.000 0.305 320 W C 2.071 178.623 176.519 0.055 0.000 1.196 320 W CA 1.542 58.879 57.345 -0.014 0.000 1.311 320 W CB -0.151 29.302 29.460 -0.011 0.000 1.135 320 W HN 0.115 nan 8.180 nan 0.000 0.514 321 G N -0.282 108.643 108.800 0.208 0.000 2.446 321 G HA2 -0.405 3.552 3.960 -0.006 0.000 0.217 321 G HA3 -0.405 3.552 3.960 -0.006 0.000 0.217 321 G C 1.253 176.159 174.900 0.011 0.000 1.168 321 G CA 1.261 46.413 45.100 0.087 0.000 0.771 321 G HN 0.385 nan 8.290 nan 0.000 0.551 322 Y N 2.084 122.390 120.300 0.009 0.000 2.165 322 Y HA -0.161 4.386 4.550 -0.006 0.000 0.286 322 Y C 3.140 178.984 175.900 -0.094 0.000 1.155 322 Y CA 1.798 59.889 58.100 -0.015 0.000 1.164 322 Y CB -0.296 38.191 38.460 0.045 0.000 0.978 322 Y HN 0.231 nan 8.280 nan 0.000 0.513 323 S N 0.437 116.052 115.700 -0.141 0.000 2.383 323 S HA -0.204 4.263 4.470 -0.006 0.000 0.229 323 S C 1.786 176.132 174.600 -0.425 0.000 1.030 323 S CA 1.307 59.338 58.200 -0.283 0.000 1.002 323 S CB -0.387 62.658 63.200 -0.257 0.000 0.829 323 S HN 0.574 nan 8.310 nan 0.000 0.467 324 N N 0.873 119.270 118.700 -0.505 0.000 2.188 324 N HA -0.003 4.734 4.740 -0.006 0.000 0.184 324 N C 1.754 177.068 175.510 -0.327 0.000 1.018 324 N CA 0.681 53.460 53.050 -0.452 0.000 0.858 324 N CB -0.110 38.103 38.487 -0.458 0.000 0.989 324 N HN 0.215 nan 8.380 nan 0.000 0.426 325 R N 0.973 121.278 120.500 -0.326 0.000 2.120 325 R HA -0.005 4.332 4.340 -0.006 0.000 0.234 325 R C 2.220 178.315 176.300 -0.341 0.000 1.123 325 R CA 0.390 56.312 56.100 -0.297 0.000 0.975 325 R CB -1.060 29.073 30.300 -0.279 0.000 0.866 325 R HN 0.112 nan 8.270 nan 0.000 0.446 326 V N 1.551 121.199 119.914 -0.444 0.000 2.332 326 V HA -0.227 3.889 4.120 -0.006 0.000 0.248 326 V C 2.363 178.294 176.094 -0.271 0.000 1.055 326 V CA 1.433 63.517 62.300 -0.361 0.000 1.038 326 V CB -0.368 31.251 31.823 -0.339 0.000 0.651 326 V HN 0.137 nan 8.190 nan 0.000 0.450 327 I N -0.089 120.322 120.570 -0.264 0.000 2.353 327 I HA -0.142 4.025 4.170 -0.006 0.000 0.248 327 I C 2.263 178.246 176.117 -0.224 0.000 1.119 327 I CA 1.416 62.575 61.300 -0.235 0.000 1.417 327 I CB -1.248 36.626 38.000 -0.209 0.000 1.078 327 I HN 0.328 nan 8.210 nan 0.000 0.421 328 D N 0.787 121.064 120.400 -0.206 0.000 2.144 328 D HA -0.171 4.465 4.640 -0.006 0.000 0.199 328 D C 2.155 178.357 176.300 -0.164 0.000 0.984 328 D CA 0.908 54.809 54.000 -0.165 0.000 0.834 328 D CB -0.164 40.548 40.800 -0.146 0.000 0.955 328 D HN 0.163 nan 8.370 nan 0.000 0.465 329 L N 0.763 121.870 121.223 -0.193 0.000 2.027 329 L HA -0.070 4.266 4.340 -0.006 0.000 0.206 329 L C 2.150 178.865 176.870 -0.258 0.000 1.074 329 L CA 1.293 56.016 54.840 -0.195 0.000 0.745 329 L CB -0.558 41.398 42.059 -0.172 0.000 0.898 329 L HN -0.011 nan 8.230 nan 0.000 0.433 330 I N -0.695 119.678 120.570 -0.328 0.000 2.208 330 I HA -0.351 3.815 4.170 -0.006 0.000 0.245 330 I C 2.644 178.470 176.117 -0.484 0.000 1.097 330 I CA 1.352 62.323 61.300 -0.549 0.000 1.363 330 I CB -0.319 37.304 38.000 -0.629 0.000 1.051 330 I HN 0.264 nan 8.210 nan 0.000 0.413 331 R N -0.582 119.734 120.500 -0.306 0.000 2.091 331 R HA -0.230 4.106 4.340 -0.006 0.000 0.238 331 R C 2.461 178.669 176.300 -0.153 0.000 1.136 331 R CA 1.550 57.527 56.100 -0.206 0.000 0.959 331 R CB -0.601 29.618 30.300 -0.135 0.000 0.856 331 R HN 0.507 nan 8.270 nan 0.000 0.437 332 H N 0.510 119.447 119.070 -0.222 0.000 2.357 332 H HA -0.036 4.516 4.556 -0.006 0.000 0.301 332 H C 2.029 177.236 175.328 -0.201 0.000 1.082 332 H CA 1.680 57.615 56.048 -0.188 0.000 1.342 332 H CB 0.113 29.755 29.762 -0.200 0.000 1.389 332 H HN 0.150 nan 8.280 nan 0.000 0.511 333 M N 0.142 119.548 119.600 -0.324 0.000 2.108 333 M HA -0.137 4.340 4.480 -0.006 0.000 0.261 333 M C 2.759 179.020 176.300 -0.065 0.000 1.066 333 M CA 1.566 56.640 55.300 -0.377 0.000 1.107 333 M CB -0.176 32.160 32.600 -0.440 0.000 1.356 333 M HN 0.311 nan 8.290 nan 0.000 0.406 334 A N 0.299 123.081 122.820 -0.063 0.000 2.015 334 A HA -0.125 4.191 4.320 -0.006 0.000 0.219 334 A C 1.885 179.454 177.584 -0.025 0.000 1.163 334 A CA 1.380 53.444 52.037 0.045 0.000 0.646 334 A CB -0.426 18.567 19.000 -0.012 0.000 0.806 334 A HN 0.463 nan 8.150 nan 0.000 0.448 335 K N -0.090 120.241 120.400 -0.116 0.000 2.417 335 K HA 0.093 4.409 4.320 -0.006 0.000 0.196 335 K C -0.493 176.021 176.600 -0.144 0.000 1.023 335 K CA 0.150 56.364 56.287 -0.122 0.000 1.122 335 K CB 0.297 32.710 32.500 -0.145 0.000 0.850 335 K HN 0.257 nan 8.250 nan 0.000 0.521 336 T N 2.452 116.933 114.554 -0.121 0.000 2.767 336 T HA 0.080 4.427 4.350 -0.006 0.000 0.284 336 T C 0.037 174.733 174.700 -0.008 0.000 0.973 336 T CA -0.749 61.308 62.100 -0.072 0.000 0.996 336 T CB 1.329 70.209 68.868 0.020 0.000 0.927 336 T HN 0.270 nan 8.240 nan 0.000 0.456 337 Q N 0.000 119.784 119.800 -0.027 0.000 2.315 337 Q HA 0.000 4.337 4.340 -0.006 0.000 0.214 337 Q CA 0.000 55.790 55.803 -0.022 0.000 1.022 337 Q CB 0.000 28.722 28.738 -0.027 0.000 1.108 337 Q HN 0.000 nan 8.270 nan 0.000 0.481