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 1g4b_1_L DATA FIRST_RESID 2 DATA SEQUENCE SEMTPREIVS ELDKHIIGQD NAKRSVAIAL RNRWRRMQLN EELRHEVTPK DATA SEQUENCE NILMIGPTGV GKTEIARRLA KLANAPFIKV EATKFTEVGY VGKEVDSIIR DATA SEQUENCE DLTDAAVKMV RVQAIEKNRY RAEELAEERI LDVLIPPAKN NWGQTEQQQE DATA SEQUENCE PSAARQAFRK KLREGXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXLKIKDA MKLLIEEEAA KLVNPEELKQ DAIDAVEQHG DATA SEQUENCE IVFIDEIDKI CKRGESSGPD VSREGVQRDL LPLVEGCTVS TKHGMVKTDH DATA SEQUENCE ILFIASGAFQ IAKPSDLIPE LQGRLPIRVE LQALTTSDFE RILTEPNASI DATA SEQUENCE TVQYKALMAT EGVNIEFTDS GIKRIAEAAW QVNESTENIG ARRLHTVLER DATA SEQUENCE LMEEISYDAS DLSGQNITID ADYVSKHLDA LVADEDLSRF IL 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.518 174.600 -0.136 0.000 1.055 2 S CA 0.000 58.219 58.200 0.031 0.000 1.107 2 S CB 0.000 63.219 63.200 0.032 0.000 0.593 3 E N 1.667 121.648 120.200 -0.366 0.000 2.322 3 E HA 0.493 4.843 4.350 -0.000 0.000 0.257 3 E C 0.452 176.828 176.600 -0.374 0.000 1.155 3 E CA -0.629 55.583 56.400 -0.313 0.000 0.936 3 E CB 0.618 30.161 29.700 -0.262 0.000 1.130 3 E HN 0.660 nan 8.360 nan 0.000 0.465 4 M N 0.512 119.975 119.600 -0.229 0.000 2.228 4 M HA 0.098 4.578 4.480 -0.000 0.000 0.326 4 M C 0.791 176.959 176.300 -0.220 0.000 1.122 4 M CA -0.112 55.074 55.300 -0.190 0.000 1.161 4 M CB 0.500 33.036 32.600 -0.107 0.000 1.437 4 M HN 0.449 nan 8.290 nan 0.000 0.465 5 T N -1.410 113.037 114.554 -0.178 0.000 2.816 5 T HA 0.270 4.620 4.350 -0.000 0.000 0.282 5 T C -2.211 172.444 174.700 -0.076 0.000 0.993 5 T CA -1.661 60.352 62.100 -0.145 0.000 0.994 5 T CB 0.726 69.525 68.868 -0.114 0.000 1.025 5 T HN 0.347 nan 8.240 nan 0.000 0.529 6 P HA -0.092 nan 4.420 nan 0.000 0.214 6 P C 1.788 179.080 177.300 -0.013 0.000 1.163 6 P CA 1.221 64.314 63.100 -0.012 0.000 0.889 6 P CB 0.045 31.748 31.700 0.005 0.000 0.790 7 R N -0.397 120.093 120.500 -0.017 0.000 2.105 7 R HA -0.188 4.152 4.340 -0.000 0.000 0.239 7 R C 2.258 178.545 176.300 -0.020 0.000 1.135 7 R CA 1.555 57.646 56.100 -0.015 0.000 0.967 7 R CB -0.551 29.739 30.300 -0.017 0.000 0.861 7 R HN 0.334 nan 8.270 nan 0.000 0.442 8 E N 0.334 120.513 120.200 -0.034 0.000 2.047 8 E HA -0.147 4.203 4.350 -0.000 0.000 0.191 8 E C 1.957 178.542 176.600 -0.026 0.000 0.987 8 E CA 1.099 57.476 56.400 -0.037 0.000 0.799 8 E CB -0.006 29.658 29.700 -0.060 0.000 0.752 8 E HN 0.293 nan 8.360 nan 0.000 0.449 9 I N 0.248 120.803 120.570 -0.025 0.000 2.179 9 I HA -0.259 3.911 4.170 -0.000 0.000 0.242 9 I C 2.232 178.350 176.117 0.002 0.000 1.088 9 I CA 0.706 61.999 61.300 -0.011 0.000 1.357 9 I CB -0.254 37.742 38.000 -0.006 0.000 1.051 9 I HN 0.021 nan 8.210 nan 0.000 0.409 10 V N 0.051 119.967 119.914 0.003 0.000 2.287 10 V HA -0.310 3.810 4.120 -0.000 0.000 0.248 10 V C 2.574 178.673 176.094 0.008 0.000 1.053 10 V CA 2.122 64.427 62.300 0.010 0.000 1.027 10 V CB -0.727 31.101 31.823 0.009 0.000 0.646 10 V HN 0.367 nan 8.190 nan 0.000 0.447 11 S N -0.627 115.073 115.700 -0.001 0.000 2.377 11 S HA -0.315 4.155 4.470 -0.000 0.000 0.224 11 S C 2.077 176.677 174.600 0.001 0.000 1.042 11 S CA 2.109 60.306 58.200 -0.005 0.000 1.086 11 S CB -0.407 62.786 63.200 -0.013 0.000 0.995 11 S HN 0.662 nan 8.310 nan 0.000 0.428 12 E N 0.709 120.914 120.200 0.008 0.000 2.114 12 E HA -0.143 4.207 4.350 -0.000 0.000 0.199 12 E C 1.869 178.514 176.600 0.076 0.000 1.008 12 E CA 1.004 57.424 56.400 0.032 0.000 0.810 12 E CB -0.474 29.243 29.700 0.029 0.000 0.739 12 E HN 0.253 nan 8.360 nan 0.000 0.456 13 L N 0.997 122.256 121.223 0.059 0.000 2.083 13 L HA -0.157 4.183 4.340 -0.000 0.000 0.209 13 L C 1.647 178.556 176.870 0.066 0.000 1.083 13 L CA 1.770 56.656 54.840 0.076 0.000 0.752 13 L CB -0.873 41.211 42.059 0.041 0.000 0.899 13 L HN 0.131 nan 8.230 nan 0.000 0.433 14 D N -0.445 119.970 120.400 0.025 0.000 2.218 14 D HA -0.171 4.469 4.640 -0.000 0.000 0.204 14 D C 2.006 178.283 176.300 -0.038 0.000 0.976 14 D CA 0.846 54.847 54.000 0.002 0.000 0.853 14 D CB -0.047 40.749 40.800 -0.008 0.000 0.939 14 D HN 0.304 nan 8.370 nan 0.000 0.481 15 K N -0.500 119.852 120.400 -0.079 0.000 2.515 15 K HA -0.050 4.270 4.320 -0.000 0.000 0.196 15 K C 1.050 177.346 176.600 -0.506 0.000 1.038 15 K CA 0.733 56.862 56.287 -0.264 0.000 0.967 15 K CB 0.206 32.518 32.500 -0.314 0.000 0.780 15 K HN 0.386 nan 8.250 nan 0.000 0.483 16 H N -1.585 117.477 119.070 -0.014 0.000 3.583 16 H HA 0.258 4.814 4.556 0.000 0.000 0.251 16 H C 0.052 175.377 175.328 -0.007 0.000 1.060 16 H CA 0.030 56.069 56.048 -0.015 0.000 1.159 16 H CB 1.164 30.909 29.762 -0.028 0.000 1.496 16 H HN -0.043 nan 8.280 nan 0.000 0.540 17 I N 1.938 122.563 120.570 0.093 0.000 2.465 17 I HA 0.210 4.380 4.170 -0.000 0.000 0.291 17 I C -0.729 175.415 176.117 0.045 0.000 1.014 17 I CA -1.008 60.332 61.300 0.067 0.000 1.093 17 I CB 2.521 40.558 38.000 0.062 0.000 1.267 17 I HN -0.188 nan 8.210 nan 0.000 0.431 18 I N 5.131 125.730 120.570 0.049 0.000 2.371 18 I HA 0.564 4.734 4.170 -0.000 0.000 0.290 18 I C 0.930 177.075 176.117 0.047 0.000 1.028 18 I CA 0.724 62.050 61.300 0.043 0.000 1.345 18 I CB 0.526 38.557 38.000 0.052 0.000 1.407 18 I HN 0.856 nan 8.210 nan 0.000 0.501 19 G N 5.314 114.135 108.800 0.035 0.000 2.569 19 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.259 19 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.259 19 G C 0.006 174.930 174.900 0.039 0.000 1.263 19 G CA 0.029 45.149 45.100 0.035 0.000 0.928 19 G HN 0.689 nan 8.290 nan 0.000 0.572 20 Q N -1.111 118.715 119.800 0.042 0.000 2.452 20 Q HA -0.171 4.169 4.340 -0.000 0.000 0.318 20 Q C 0.817 176.841 176.000 0.041 0.000 1.386 20 Q CA 1.785 57.615 55.803 0.047 0.000 0.872 20 Q CB -1.376 27.396 28.738 0.057 0.000 1.151 20 Q HN 0.871 nan 8.270 nan 0.000 0.417 21 D N -0.717 119.703 120.400 0.033 0.000 2.097 21 D HA -0.115 4.525 4.640 -0.000 0.000 0.195 21 D C 1.271 177.589 176.300 0.031 0.000 0.989 21 D CA 1.915 55.932 54.000 0.028 0.000 0.827 21 D CB 0.050 40.862 40.800 0.021 0.000 0.966 21 D HN 0.632 nan 8.370 nan 0.000 0.456 22 N N -0.345 118.374 118.700 0.032 0.000 2.036 22 N HA -0.240 4.500 4.740 -0.000 0.000 0.195 22 N C 1.857 177.392 175.510 0.041 0.000 1.037 22 N CA 1.125 54.195 53.050 0.033 0.000 0.855 22 N CB -0.210 38.296 38.487 0.032 0.000 1.033 22 N HN 0.197 nan 8.380 nan 0.000 0.423 23 A N 1.444 124.294 122.820 0.050 0.000 1.948 23 A HA -0.211 4.109 4.320 -0.000 0.000 0.220 23 A C 2.029 179.648 177.584 0.059 0.000 1.177 23 A CA 1.484 53.559 52.037 0.062 0.000 0.636 23 A CB -0.334 18.711 19.000 0.075 0.000 0.815 23 A HN 0.257 nan 8.150 nan 0.000 0.449 24 K N -0.686 119.743 120.400 0.048 0.000 2.001 24 K HA -0.103 4.217 4.320 -0.000 0.000 0.208 24 K C 2.276 178.899 176.600 0.038 0.000 1.048 24 K CA 1.470 57.782 56.287 0.041 0.000 0.932 24 K CB -0.230 32.290 32.500 0.034 0.000 0.715 24 K HN 0.403 nan 8.250 nan 0.000 0.437 25 R N 0.674 121.194 120.500 0.034 0.000 2.105 25 R HA -0.107 4.233 4.340 -0.000 0.000 0.239 25 R C 2.505 178.828 176.300 0.039 0.000 1.135 25 R CA 1.494 57.612 56.100 0.032 0.000 0.967 25 R CB -0.312 30.005 30.300 0.027 0.000 0.861 25 R HN 0.092 nan 8.270 nan 0.000 0.442 26 S N 0.413 116.140 115.700 0.044 0.000 2.344 26 S HA -0.117 4.353 4.470 -0.000 0.000 0.217 26 S C 1.979 176.615 174.600 0.060 0.000 1.033 26 S CA 1.216 59.446 58.200 0.051 0.000 1.017 26 S CB -0.330 62.904 63.200 0.055 0.000 0.941 26 S HN 0.111 nan 8.310 nan 0.000 0.430 27 V N 1.620 121.574 119.914 0.066 0.000 2.867 27 V HA -0.132 3.988 4.120 -0.000 0.000 0.260 27 V C 2.218 178.349 176.094 0.061 0.000 1.099 27 V CA 1.441 63.785 62.300 0.073 0.000 1.122 27 V CB -0.749 31.120 31.823 0.078 0.000 0.708 27 V HN 0.505 nan 8.190 nan 0.000 0.490 28 A N -0.457 122.393 122.820 0.050 0.000 1.930 28 A HA -0.008 4.312 4.320 -0.000 0.000 0.215 28 A C 2.041 179.655 177.584 0.049 0.000 1.176 28 A CA 1.266 53.328 52.037 0.041 0.000 0.632 28 A CB -0.344 18.674 19.000 0.029 0.000 0.819 28 A HN 0.508 nan 8.150 nan 0.000 0.445 29 I N -0.101 120.501 120.570 0.053 0.000 2.394 29 I HA -0.234 3.936 4.170 -0.000 0.000 0.251 29 I C 2.901 179.063 176.117 0.075 0.000 1.136 29 I CA 0.801 62.138 61.300 0.061 0.000 1.425 29 I CB -0.307 37.726 38.000 0.055 0.000 1.079 29 I HN 0.364 nan 8.210 nan 0.000 0.425 30 A N 1.163 124.027 122.820 0.075 0.000 1.865 30 A HA -0.201 4.119 4.320 -0.000 0.000 0.217 30 A C 2.365 180.005 177.584 0.094 0.000 1.191 30 A CA 1.426 53.514 52.037 0.084 0.000 0.623 30 A CB -0.878 18.173 19.000 0.086 0.000 0.826 30 A HN 0.361 nan 8.150 nan 0.000 0.444 31 L N -1.240 120.036 121.223 0.089 0.000 1.989 31 L HA -0.222 4.118 4.340 -0.000 0.000 0.211 31 L C 2.842 179.788 176.870 0.126 0.000 1.071 31 L CA 2.099 56.999 54.840 0.099 0.000 0.749 31 L CB -0.362 41.740 42.059 0.073 0.000 0.890 31 L HN 0.441 nan 8.230 nan 0.000 0.431 32 R N 0.663 121.230 120.500 0.111 0.000 2.103 32 R HA -0.221 4.119 4.340 -0.000 0.000 0.242 32 R C 1.787 178.233 176.300 0.243 0.000 1.142 32 R CA 2.233 58.427 56.100 0.156 0.000 0.960 32 R CB -0.724 29.639 30.300 0.105 0.000 0.858 32 R HN 0.440 nan 8.270 nan 0.000 0.439 33 N N -0.514 118.288 118.700 0.168 0.000 2.205 33 N HA -0.120 4.620 4.740 -0.000 0.000 0.186 33 N C 1.548 177.138 175.510 0.134 0.000 1.015 33 N CA 1.062 54.199 53.050 0.145 0.000 0.862 33 N CB -0.012 38.535 38.487 0.101 0.000 0.986 33 N HN 0.202 nan 8.380 nan 0.000 0.429 34 R N -0.561 120.026 120.500 0.145 0.000 2.120 34 R HA -0.153 4.187 4.340 -0.000 0.000 0.234 34 R C 1.802 178.185 176.300 0.138 0.000 1.123 34 R CA 1.114 57.281 56.100 0.112 0.000 0.975 34 R CB -0.363 30.007 30.300 0.117 0.000 0.866 34 R HN 0.466 nan 8.270 nan 0.000 0.446 35 W N 2.120 123.437 121.300 0.029 0.000 2.408 35 W HA -0.104 4.556 4.660 -0.000 0.000 0.311 35 W C 2.045 178.573 176.519 0.014 0.000 1.190 35 W CA 1.093 58.453 57.345 0.025 0.000 1.321 35 W CB -0.164 29.312 29.460 0.027 0.000 1.143 35 W HN -0.157 nan 8.180 nan 0.000 0.501 36 R N 0.044 120.585 120.500 0.068 0.000 2.119 36 R HA -0.242 4.098 4.340 -0.000 0.000 0.246 36 R C 2.412 178.564 176.300 -0.246 0.000 1.146 36 R CA 2.062 58.051 56.100 -0.186 0.000 0.962 36 R CB -0.735 29.608 30.300 0.071 0.000 0.863 36 R HN 0.276 nan 8.270 nan 0.000 0.442 37 R N 0.439 120.862 120.500 -0.129 0.000 2.075 37 R HA -0.108 4.232 4.340 -0.000 0.000 0.232 37 R C 2.071 178.263 176.300 -0.180 0.000 1.126 37 R CA 1.455 57.483 56.100 -0.121 0.000 0.963 37 R CB -0.128 30.131 30.300 -0.068 0.000 0.858 37 R HN 0.045 nan 8.270 nan 0.000 0.435 38 M N 1.053 120.525 119.600 -0.212 0.000 2.346 38 M HA -0.127 4.353 4.480 -0.000 0.000 0.263 38 M C 1.272 177.421 176.300 -0.251 0.000 1.064 38 M CA 1.513 56.689 55.300 -0.208 0.000 1.083 38 M CB 0.142 32.642 32.600 -0.167 0.000 1.399 38 M HN 0.093 nan 8.290 nan 0.000 0.435 39 Q N -0.030 119.545 119.800 -0.376 0.000 2.329 39 Q HA 0.213 4.553 4.340 -0.000 0.000 0.208 39 Q C -0.093 175.772 176.000 -0.224 0.000 0.934 39 Q CA 0.337 55.918 55.803 -0.371 0.000 0.951 39 Q CB -0.125 28.238 28.738 -0.626 0.000 1.017 39 Q HN 0.443 nan 8.270 nan 0.000 0.490 40 L N 0.766 121.891 121.223 -0.163 0.000 2.260 40 L HA 0.345 4.685 4.340 -0.000 0.000 0.265 40 L C 0.559 177.388 176.870 -0.068 0.000 1.015 40 L CA -1.281 53.498 54.840 -0.102 0.000 0.826 40 L CB 0.620 42.631 42.059 -0.080 0.000 1.373 40 L HN 0.050 nan 8.230 nan 0.000 0.450 41 N N -0.058 118.617 118.700 -0.041 0.000 2.503 41 N HA -0.041 4.699 4.740 -0.000 0.000 0.267 41 N C 0.382 175.890 175.510 -0.003 0.000 1.214 41 N CA -0.278 52.758 53.050 -0.022 0.000 0.959 41 N CB 1.356 39.835 38.487 -0.014 0.000 1.142 41 N HN 0.773 nan 8.380 nan 0.000 0.455 42 E N 0.563 120.768 120.200 0.009 0.000 2.114 42 E HA -0.354 3.996 4.350 -0.000 0.000 0.199 42 E C 1.417 178.067 176.600 0.083 0.000 1.008 42 E CA 1.844 58.272 56.400 0.046 0.000 0.810 42 E CB 0.003 29.727 29.700 0.040 0.000 0.739 42 E HN 0.808 nan 8.360 nan 0.000 0.456 43 E N 0.269 120.494 120.200 0.042 0.000 2.012 43 E HA -0.233 4.117 4.350 -0.000 0.000 0.197 43 E C 2.305 178.946 176.600 0.069 0.000 1.007 43 E CA 1.675 58.098 56.400 0.038 0.000 0.816 43 E CB -0.262 29.444 29.700 0.010 0.000 0.762 43 E HN 0.352 nan 8.360 nan 0.000 0.451 44 L N 0.347 121.595 121.223 0.042 0.000 2.079 44 L HA -0.184 4.156 4.340 -0.000 0.000 0.210 44 L C 2.856 179.759 176.870 0.054 0.000 1.081 44 L CA 1.181 56.045 54.840 0.040 0.000 0.752 44 L CB -0.441 41.624 42.059 0.011 0.000 0.896 44 L HN 0.184 nan 8.230 nan 0.000 0.433 45 R N -0.965 119.559 120.500 0.039 0.000 2.170 45 R HA -0.207 4.133 4.340 -0.000 0.000 0.242 45 R C 2.038 178.351 176.300 0.023 0.000 1.145 45 R CA 1.378 57.474 56.100 -0.006 0.000 0.984 45 R CB -0.327 29.939 30.300 -0.056 0.000 0.869 45 R HN 0.475 nan 8.270 nan 0.000 0.455 46 H N -0.246 118.851 119.070 0.045 0.000 2.384 46 H HA 0.032 4.588 4.556 -0.000 0.000 0.300 46 H C 1.923 177.307 175.328 0.094 0.000 1.057 46 H CA 0.839 56.943 56.048 0.094 0.000 1.370 46 H CB 0.347 30.140 29.762 0.052 0.000 1.417 46 H HN 0.045 nan 8.280 nan 0.000 0.527 47 E N 0.462 120.769 120.200 0.178 0.000 2.150 47 E HA -0.041 4.309 4.350 -0.000 0.000 0.193 47 E C 0.250 176.897 176.600 0.078 0.000 0.985 47 E CA 0.340 56.801 56.400 0.102 0.000 0.814 47 E CB -0.098 29.642 29.700 0.067 0.000 0.752 47 E HN 0.128 nan 8.360 nan 0.000 0.466 48 V N 3.696 123.662 119.914 0.087 0.000 2.387 48 V HA 0.049 4.169 4.120 -0.000 0.000 0.260 48 V C 0.574 176.734 176.094 0.111 0.000 1.054 48 V CA -0.020 62.325 62.300 0.076 0.000 0.967 48 V CB 0.350 32.206 31.823 0.054 0.000 1.036 48 V HN 0.171 nan 8.190 nan 0.000 0.481 49 T N 4.347 118.937 114.554 0.059 0.000 2.936 49 T HA 0.610 4.960 4.350 -0.000 0.000 0.282 49 T C -2.676 172.060 174.700 0.060 0.000 1.003 49 T CA -2.315 59.800 62.100 0.025 0.000 1.005 49 T CB 1.465 70.300 68.868 -0.055 0.000 1.097 49 T HN 0.372 nan 8.240 nan 0.000 0.532 50 P HA 0.270 nan 4.420 nan 0.000 0.265 50 P C -0.733 176.612 177.300 0.075 0.000 1.193 50 P CA -0.398 62.754 63.100 0.085 0.000 0.765 50 P CB 0.228 31.986 31.700 0.096 0.000 0.823 51 K N 3.184 123.629 120.400 0.074 0.000 2.150 51 K HA 0.196 4.516 4.320 -0.000 0.000 0.261 51 K C -0.049 176.597 176.600 0.077 0.000 1.127 51 K CA -0.115 56.210 56.287 0.064 0.000 0.989 51 K CB -0.888 31.647 32.500 0.058 0.000 1.475 51 K HN 0.311 nan 8.250 nan 0.000 0.391 52 N N 2.256 121.008 118.700 0.086 0.000 2.492 52 N HA 0.093 4.833 4.740 -0.000 0.000 0.260 52 N C 0.062 175.619 175.510 0.078 0.000 1.215 52 N CA 0.225 53.342 53.050 0.111 0.000 0.923 52 N CB 0.727 39.295 38.487 0.136 0.000 1.092 52 N HN 0.337 nan 8.380 nan 0.000 0.448 53 I N 1.209 121.833 120.570 0.089 0.000 2.562 53 I HA 0.306 4.476 4.170 -0.000 0.000 0.301 53 I C -0.417 175.733 176.117 0.056 0.000 1.003 53 I CA -1.023 60.319 61.300 0.069 0.000 1.127 53 I CB 1.771 39.823 38.000 0.087 0.000 1.304 53 I HN 0.179 nan 8.210 nan 0.000 0.446 54 L N 6.634 127.881 121.223 0.039 0.000 2.342 54 L HA 0.532 4.872 4.340 -0.000 0.000 0.276 54 L C -0.827 176.077 176.870 0.058 0.000 0.997 54 L CA -0.259 54.603 54.840 0.037 0.000 0.838 54 L CB 1.208 43.270 42.059 0.005 0.000 1.224 54 L HN 0.524 nan 8.230 nan 0.000 0.416 55 M N 6.092 125.747 119.600 0.093 0.000 2.180 55 M HA 0.432 4.912 4.480 -0.000 0.000 0.358 55 M C -0.739 175.661 176.300 0.166 0.000 1.233 55 M CA 0.041 55.416 55.300 0.124 0.000 1.114 55 M CB 1.112 33.812 32.600 0.168 0.000 1.594 55 M HN 0.469 nan 8.290 nan 0.000 0.467 56 I N 2.574 123.229 120.570 0.141 0.000 2.389 56 I HA 0.793 4.963 4.170 -0.000 0.000 0.288 56 I C 0.269 176.479 176.117 0.157 0.000 0.999 56 I CA -0.400 61.015 61.300 0.191 0.000 1.129 56 I CB 1.743 39.801 38.000 0.096 0.000 1.288 56 I HN 0.862 nan 8.210 nan 0.000 0.444 57 G N 6.883 115.786 108.800 0.172 0.000 2.338 57 G HA2 0.329 4.289 3.960 -0.000 0.000 0.295 57 G HA3 0.329 4.289 3.960 -0.000 0.000 0.295 57 G C -3.333 171.633 174.900 0.109 0.000 1.461 57 G CA -0.681 44.494 45.100 0.125 0.000 0.817 57 G HN 0.287 nan 8.290 nan 0.000 0.556 58 P HA 0.281 nan 4.420 nan 0.000 0.273 58 P C 0.523 177.868 177.300 0.075 0.000 1.250 58 P CA 0.078 63.219 63.100 0.068 0.000 0.793 58 P CB 0.235 31.968 31.700 0.055 0.000 1.011 59 T N -1.110 113.481 114.554 0.061 0.000 2.855 59 T HA 0.227 4.577 4.350 -0.000 0.000 0.322 59 T C 1.202 175.950 174.700 0.079 0.000 1.088 59 T CA 0.687 62.827 62.100 0.066 0.000 1.104 59 T CB -0.858 68.038 68.868 0.047 0.000 0.996 59 T HN 0.796 nan 8.240 nan 0.000 0.549 60 G N 0.451 109.299 108.800 0.080 0.000 2.359 60 G HA2 -0.122 3.838 3.960 -0.000 0.000 0.278 60 G HA3 -0.122 3.838 3.960 -0.000 0.000 0.278 60 G C 0.534 175.499 174.900 0.108 0.000 0.872 60 G CA 0.510 45.661 45.100 0.086 0.000 1.185 60 G HN 1.560 nan 8.290 nan 0.000 0.474 61 V N -2.496 117.482 119.914 0.106 0.000 3.346 61 V HA 0.730 4.850 4.120 -0.000 0.000 0.309 61 V C 1.441 177.595 176.094 0.101 0.000 1.457 61 V CA 0.836 63.206 62.300 0.116 0.000 1.069 61 V CB 0.161 32.048 31.823 0.106 0.000 0.944 61 V HN 1.948 nan 8.190 nan 0.000 0.449 62 G N 0.673 109.526 108.800 0.088 0.000 2.421 62 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.188 62 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.188 62 G C 0.857 175.797 174.900 0.067 0.000 1.001 62 G CA 0.200 45.343 45.100 0.071 0.000 0.693 62 G HN 0.372 nan 8.290 nan 0.000 0.479 63 K N 0.429 120.894 120.400 0.107 0.000 1.990 63 K HA -0.180 4.140 4.320 -0.000 0.000 0.225 63 K C 2.428 179.070 176.600 0.070 0.000 1.053 63 K CA 2.302 58.692 56.287 0.172 0.000 0.982 63 K CB -1.002 31.669 32.500 0.285 0.000 0.734 63 K HN 0.342 nan 8.250 nan 0.000 0.448 64 T N 1.826 116.319 114.554 -0.102 0.000 2.635 64 T HA -0.160 4.190 4.350 -0.000 0.000 0.267 64 T C 1.820 176.344 174.700 -0.294 0.000 1.040 64 T CA 1.362 63.179 62.100 -0.470 0.000 1.156 64 T CB -0.266 68.358 68.868 -0.408 0.000 0.863 64 T HN 0.228 nan 8.240 nan 0.000 0.430 65 E N 0.807 120.914 120.200 -0.154 0.000 2.086 65 E HA -0.129 4.221 4.350 -0.000 0.000 0.200 65 E C 2.230 178.744 176.600 -0.144 0.000 1.012 65 E CA 0.998 57.316 56.400 -0.136 0.000 0.812 65 E CB -0.493 29.176 29.700 -0.052 0.000 0.743 65 E HN 0.534 nan 8.360 nan 0.000 0.453 66 I N 0.627 121.151 120.570 -0.076 0.000 2.099 66 I HA -0.318 3.852 4.170 -0.000 0.000 0.239 66 I C 2.500 178.560 176.117 -0.096 0.000 1.066 66 I CA 1.306 62.580 61.300 -0.044 0.000 1.324 66 I CB -0.497 37.522 38.000 0.031 0.000 1.037 66 I HN 0.036 nan 8.210 nan 0.000 0.401 67 A N 0.510 123.275 122.820 -0.092 0.000 1.940 67 A HA -0.251 4.069 4.320 -0.000 0.000 0.219 67 A C 2.388 179.655 177.584 -0.529 0.000 1.176 67 A CA 1.816 53.791 52.037 -0.104 0.000 0.631 67 A CB -0.633 18.455 19.000 0.148 0.000 0.814 67 A HN 0.318 nan 8.150 nan 0.000 0.446 68 R N -1.124 118.955 120.500 -0.701 0.000 2.066 68 R HA -0.043 4.297 4.340 -0.000 0.000 0.232 68 R C 2.417 178.395 176.300 -0.537 0.000 1.131 68 R CA 1.237 56.788 56.100 -0.914 0.000 0.955 68 R CB -0.146 29.801 30.300 -0.587 0.000 0.851 68 R HN 0.321 nan 8.270 nan 0.000 0.432 69 R N 0.510 120.802 120.500 -0.347 0.000 2.115 69 R HA -0.082 4.258 4.340 -0.000 0.000 0.230 69 R C 2.227 178.410 176.300 -0.194 0.000 1.111 69 R CA 0.812 56.753 56.100 -0.266 0.000 0.976 69 R CB -0.803 29.377 30.300 -0.199 0.000 0.870 69 R HN 0.323 nan 8.270 nan 0.000 0.445 70 L N 0.491 121.615 121.223 -0.166 0.000 1.970 70 L HA -0.180 4.160 4.340 -0.000 0.000 0.212 70 L C 2.279 179.096 176.870 -0.088 0.000 1.071 70 L CA 1.831 56.620 54.840 -0.086 0.000 0.751 70 L CB -0.641 41.396 42.059 -0.036 0.000 0.889 70 L HN 0.164 nan 8.230 nan 0.000 0.432 71 A N -0.114 122.619 122.820 -0.145 0.000 1.892 71 A HA -0.321 3.999 4.320 -0.000 0.000 0.218 71 A C 2.220 179.755 177.584 -0.081 0.000 1.188 71 A CA 2.302 54.292 52.037 -0.079 0.000 0.631 71 A CB -0.557 18.370 19.000 -0.121 0.000 0.822 71 A HN 0.348 nan 8.150 nan 0.000 0.447 72 K N -0.814 119.496 120.400 -0.150 0.000 2.009 72 K HA -0.128 4.192 4.320 -0.000 0.000 0.210 72 K C 1.780 178.330 176.600 -0.083 0.000 1.049 72 K CA 1.498 57.712 56.287 -0.121 0.000 0.929 72 K CB -0.588 31.806 32.500 -0.177 0.000 0.714 72 K HN 0.342 nan 8.250 nan 0.000 0.440 73 L N 0.104 121.279 121.223 -0.082 0.000 2.127 73 L HA -0.066 4.274 4.340 -0.000 0.000 0.211 73 L C 1.756 178.605 176.870 -0.035 0.000 1.089 73 L CA 2.151 56.962 54.840 -0.049 0.000 0.757 73 L CB -0.759 41.278 42.059 -0.037 0.000 0.899 73 L HN 0.232 nan 8.230 nan 0.000 0.434 74 A N -1.454 121.350 122.820 -0.026 0.000 2.251 74 A HA 0.001 4.321 4.320 -0.000 0.000 0.209 74 A C 1.363 178.923 177.584 -0.041 0.000 1.187 74 A CA 0.559 52.589 52.037 -0.013 0.000 0.823 74 A CB -0.737 18.283 19.000 0.034 0.000 0.846 74 A HN 0.712 nan 8.150 nan 0.000 0.486 75 N N -2.227 116.449 118.700 -0.040 0.000 2.741 75 N HA -0.206 4.534 4.740 -0.000 0.000 0.251 75 N C 0.179 175.671 175.510 -0.030 0.000 1.112 75 N CA 0.095 53.119 53.050 -0.044 0.000 0.750 75 N CB -1.090 37.358 38.487 -0.065 0.000 1.119 75 N HN 0.650 nan 8.380 nan 0.000 0.561 76 A N 0.826 123.652 122.820 0.010 0.000 2.354 76 A HA 0.500 4.820 4.320 -0.000 0.000 0.269 76 A C -2.031 175.616 177.584 0.105 0.000 1.109 76 A CA -0.960 51.122 52.037 0.074 0.000 0.800 76 A CB 0.507 19.588 19.000 0.135 0.000 1.045 76 A HN 0.264 nan 8.150 nan 0.000 0.489 77 P HA 0.241 nan 4.420 nan 0.000 0.268 77 P C -1.023 176.379 177.300 0.171 0.000 1.204 77 P CA 0.413 63.580 63.100 0.111 0.000 0.768 77 P CB 0.426 32.171 31.700 0.075 0.000 0.842 78 F N 4.359 124.311 119.950 0.003 0.000 2.577 78 F HA 0.695 5.222 4.527 0.000 0.000 0.318 78 F C -1.310 174.497 175.800 0.012 0.000 1.065 78 F CA -1.181 56.822 58.000 0.004 0.000 0.929 78 F CB 1.590 40.587 39.000 -0.005 0.000 1.237 78 F HN 0.168 nan 8.300 nan 0.000 0.468 79 I N 4.993 124.899 120.570 -1.106 0.000 2.722 79 I HA 0.307 4.477 4.170 -0.000 0.000 0.292 79 I C -1.795 173.817 176.117 -0.842 0.000 1.267 79 I CA -0.531 60.337 61.300 -0.721 0.000 1.036 79 I CB 2.139 39.967 38.000 -0.286 0.000 1.281 79 I HN 0.760 nan 8.210 nan 0.000 0.423 80 K N 5.808 125.957 120.400 -0.418 0.000 2.123 80 K HA 0.787 5.107 4.320 -0.000 0.000 0.259 80 K C -1.872 174.750 176.600 0.037 0.000 0.960 80 K CA -0.496 55.742 56.287 -0.081 0.000 0.872 80 K CB 2.012 34.547 32.500 0.058 0.000 1.079 80 K HN 0.430 nan 8.250 nan 0.000 0.440 81 V N 2.908 122.911 119.914 0.149 0.000 2.851 81 V HA 0.177 4.297 4.120 -0.000 0.000 0.307 81 V C -1.607 174.575 176.094 0.146 0.000 1.129 81 V CA -0.873 61.507 62.300 0.133 0.000 0.932 81 V CB 2.280 34.212 31.823 0.181 0.000 1.024 81 V HN 0.825 nan 8.190 nan 0.000 0.426 82 E N 2.659 122.894 120.200 0.060 0.000 2.167 82 E HA 0.588 4.938 4.350 -0.000 0.000 0.284 82 E C 0.886 177.500 176.600 0.023 0.000 1.016 82 E CA 0.349 56.767 56.400 0.030 0.000 0.817 82 E CB 1.644 31.326 29.700 -0.030 0.000 1.080 82 E HN 0.755 nan 8.360 nan 0.000 0.397 83 A N 2.962 125.846 122.820 0.106 0.000 1.892 83 A HA -0.249 4.071 4.320 -0.000 0.000 0.218 83 A C 2.052 179.724 177.584 0.146 0.000 1.188 83 A CA 2.394 54.552 52.037 0.202 0.000 0.631 83 A CB -1.142 17.924 19.000 0.109 0.000 0.822 83 A HN 0.702 nan 8.150 nan 0.000 0.447 84 T N -1.538 113.027 114.554 0.019 0.000 2.946 84 T HA -0.177 4.173 4.350 -0.000 0.000 0.271 84 T C 1.691 176.334 174.700 -0.095 0.000 1.104 84 T CA 1.571 63.664 62.100 -0.013 0.000 1.114 84 T CB -0.383 68.469 68.868 -0.026 0.000 0.867 84 T HN 0.617 nan 8.240 nan 0.000 0.513 85 K N 0.635 120.873 120.400 -0.271 0.000 2.089 85 K HA -0.171 4.149 4.320 -0.000 0.000 0.210 85 K C 1.520 177.842 176.600 -0.463 0.000 1.048 85 K CA 1.742 57.739 56.287 -0.484 0.000 0.926 85 K CB -0.397 31.585 32.500 -0.863 0.000 0.714 85 K HN 0.486 nan 8.250 nan 0.000 0.448 86 F N 0.795 120.741 119.950 -0.007 0.000 2.512 86 F HA -0.030 4.497 4.527 -0.000 0.000 0.296 86 F C 2.457 178.241 175.800 -0.027 0.000 1.110 86 F CA 1.182 59.173 58.000 -0.016 0.000 1.446 86 F CB -0.885 38.102 39.000 -0.021 0.000 1.092 86 F HN 0.101 nan 8.300 nan 0.000 0.554 87 T N -2.093 112.525 114.554 0.106 0.000 2.897 87 T HA -0.203 4.147 4.350 -0.000 0.000 0.271 87 T C 1.660 176.356 174.700 -0.006 0.000 1.084 87 T CA 1.279 63.401 62.100 0.037 0.000 1.123 87 T CB -0.429 68.450 68.868 0.018 0.000 0.865 87 T HN 0.371 nan 8.240 nan 0.000 0.496 88 E N 0.945 121.153 120.200 0.014 0.000 2.268 88 E HA -0.082 4.268 4.350 -0.000 0.000 0.195 88 E C 2.338 178.946 176.600 0.013 0.000 0.995 88 E CA 1.062 57.486 56.400 0.040 0.000 0.836 88 E CB -0.305 29.421 29.700 0.043 0.000 0.763 88 E HN 0.658 nan 8.360 nan 0.000 0.491 89 V N -1.884 118.039 119.914 0.014 0.000 2.944 89 V HA -0.139 3.981 4.120 -0.000 0.000 0.265 89 V C 1.881 177.930 176.094 -0.074 0.000 1.125 89 V CA 1.726 64.033 62.300 0.011 0.000 1.145 89 V CB -1.169 30.683 31.823 0.049 0.000 0.725 89 V HN 0.205 nan 8.190 nan 0.000 0.510 90 G N -2.177 106.495 108.800 -0.214 0.000 3.061 90 G HA2 0.111 4.071 3.960 -0.000 0.000 0.208 90 G HA3 0.111 4.071 3.960 -0.000 0.000 0.208 90 G C 0.903 175.396 174.900 -0.678 0.000 1.175 90 G CA 0.628 45.480 45.100 -0.414 0.000 0.812 90 G HN 0.659 nan 8.290 nan 0.000 0.523 91 Y N -2.443 117.863 120.300 0.010 0.000 2.844 91 Y HA 0.190 4.740 4.550 -0.000 0.000 0.256 91 Y C 1.857 177.761 175.900 0.007 0.000 1.134 91 Y CA 0.421 58.524 58.100 0.005 0.000 1.209 91 Y CB 1.145 39.605 38.460 0.001 0.000 1.418 91 Y HN 0.154 nan 8.280 nan 0.000 0.459 92 V N -4.949 115.055 119.914 0.150 0.000 4.177 92 V HA 0.454 4.574 4.120 -0.000 0.000 0.162 92 V C 1.241 177.376 176.094 0.067 0.000 1.439 92 V CA 0.397 62.751 62.300 0.089 0.000 0.986 92 V CB -0.454 31.421 31.823 0.086 0.000 1.049 92 V HN 0.478 nan 8.190 nan 0.000 0.594 93 G N 2.195 111.038 108.800 0.073 0.000 2.684 93 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.342 93 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.342 93 G C 0.025 174.956 174.900 0.052 0.000 1.316 93 G CA 2.044 47.173 45.100 0.049 0.000 0.994 93 G HN 1.322 nan 8.290 nan 0.000 0.541 94 K N -0.049 120.409 120.400 0.096 0.000 2.615 94 K HA 0.562 4.882 4.320 -0.000 0.000 0.291 94 K C -1.464 175.280 176.600 0.239 0.000 1.017 94 K CA -0.092 56.275 56.287 0.134 0.000 0.882 94 K CB 1.021 33.587 32.500 0.110 0.000 1.522 94 K HN 0.889 nan 8.250 nan 0.000 0.412 95 E N 0.682 120.989 120.200 0.179 0.000 2.214 95 E HA 0.337 4.687 4.350 -0.000 0.000 0.274 95 E C 0.511 177.143 176.600 0.052 0.000 0.977 95 E CA -0.849 55.614 56.400 0.106 0.000 0.827 95 E CB 1.182 30.900 29.700 0.031 0.000 1.130 95 E HN 0.181 nan 8.360 nan 0.000 0.394 96 V N 1.627 121.406 119.914 -0.224 0.000 2.439 96 V HA -0.325 3.795 4.120 -0.000 0.000 0.253 96 V C 0.837 176.819 176.094 -0.187 0.000 1.074 96 V CA 2.331 64.335 62.300 -0.494 0.000 1.076 96 V CB -0.785 30.713 31.823 -0.542 0.000 0.664 96 V HN 0.688 nan 8.190 nan 0.000 0.461 97 D N 0.608 120.953 120.400 -0.092 0.000 2.265 97 D HA -0.155 4.485 4.640 -0.000 0.000 0.208 97 D C 2.284 178.582 176.300 -0.002 0.000 0.977 97 D CA 1.436 55.412 54.000 -0.040 0.000 0.871 97 D CB -0.344 40.440 40.800 -0.027 0.000 0.925 97 D HN 0.658 nan 8.370 nan 0.000 0.485 98 S N 0.012 115.733 115.700 0.036 0.000 2.419 98 S HA -0.160 4.310 4.470 -0.000 0.000 0.233 98 S C 2.011 176.650 174.600 0.066 0.000 1.016 98 S CA 0.447 58.687 58.200 0.066 0.000 0.974 98 S CB -0.586 62.692 63.200 0.130 0.000 0.786 98 S HN 0.309 nan 8.310 nan 0.000 0.492 99 I N 1.484 122.101 120.570 0.078 0.000 2.127 99 I HA -0.162 4.008 4.170 -0.000 0.000 0.241 99 I C 2.252 178.386 176.117 0.028 0.000 1.075 99 I CA 1.274 62.620 61.300 0.077 0.000 1.334 99 I CB -0.448 37.600 38.000 0.080 0.000 1.040 99 I HN 0.284 nan 8.210 nan 0.000 0.405 100 I N 0.371 120.952 120.570 0.019 0.000 2.394 100 I HA -0.202 3.968 4.170 -0.000 0.000 0.251 100 I C 2.585 178.687 176.117 -0.025 0.000 1.136 100 I CA 1.359 62.659 61.300 -0.001 0.000 1.425 100 I CB -1.319 36.687 38.000 0.009 0.000 1.079 100 I HN 0.271 nan 8.210 nan 0.000 0.425 101 R N 0.828 121.313 120.500 -0.025 0.000 2.062 101 R HA -0.150 4.190 4.340 -0.000 0.000 0.231 101 R C 1.954 178.215 176.300 -0.064 0.000 1.136 101 R CA 1.522 57.587 56.100 -0.057 0.000 0.948 101 R CB -0.031 30.245 30.300 -0.040 0.000 0.845 101 R HN 0.223 nan 8.270 nan 0.000 0.430 102 D N 0.752 121.136 120.400 -0.026 0.000 2.149 102 D HA -0.199 4.441 4.640 -0.000 0.000 0.198 102 D C 1.820 178.101 176.300 -0.031 0.000 0.990 102 D CA 0.778 54.766 54.000 -0.020 0.000 0.839 102 D CB -0.141 40.663 40.800 0.006 0.000 0.948 102 D HN 0.216 nan 8.370 nan 0.000 0.460 103 L N 0.649 121.850 121.223 -0.037 0.000 2.017 103 L HA -0.188 4.152 4.340 -0.000 0.000 0.208 103 L C 2.034 178.885 176.870 -0.033 0.000 1.073 103 L CA 1.454 56.267 54.840 -0.046 0.000 0.745 103 L CB -0.467 41.558 42.059 -0.058 0.000 0.894 103 L HN 0.065 nan 8.230 nan 0.000 0.432 104 T N -0.620 113.904 114.554 -0.049 0.000 2.746 104 T HA -0.176 4.174 4.350 -0.000 0.000 0.267 104 T C 1.402 176.077 174.700 -0.041 0.000 1.039 104 T CA 1.438 63.507 62.100 -0.051 0.000 1.142 104 T CB -0.337 68.469 68.868 -0.102 0.000 0.866 104 T HN 0.373 nan 8.240 nan 0.000 0.444 105 D N 1.548 121.897 120.400 -0.085 0.000 2.104 105 D HA -0.058 4.582 4.640 -0.000 0.000 0.194 105 D C 2.330 178.662 176.300 0.054 0.000 0.994 105 D CA 1.413 55.409 54.000 -0.006 0.000 0.830 105 D CB -0.495 40.293 40.800 -0.020 0.000 0.959 105 D HN 0.434 nan 8.370 nan 0.000 0.452 106 A N 0.633 123.468 122.820 0.025 0.000 1.968 106 A HA 0.080 4.400 4.320 -0.000 0.000 0.217 106 A C 2.232 179.844 177.584 0.046 0.000 1.169 106 A CA 1.702 53.760 52.037 0.035 0.000 0.638 106 A CB -0.470 18.542 19.000 0.021 0.000 0.812 106 A HN 0.221 nan 8.150 nan 0.000 0.446 107 A N -0.825 122.020 122.820 0.043 0.000 2.067 107 A HA 0.140 4.460 4.320 -0.000 0.000 0.219 107 A C 2.114 179.740 177.584 0.069 0.000 1.158 107 A CA 1.549 53.618 52.037 0.053 0.000 0.661 107 A CB -0.445 18.583 19.000 0.046 0.000 0.801 107 A HN 0.308 nan 8.150 nan 0.000 0.452 108 V N -0.328 119.643 119.914 0.095 0.000 2.341 108 V HA -0.113 4.007 4.120 -0.000 0.000 0.240 108 V C 2.474 178.609 176.094 0.070 0.000 1.035 108 V CA 1.648 64.015 62.300 0.111 0.000 1.033 108 V CB -0.396 31.556 31.823 0.215 0.000 0.678 108 V HN 0.409 nan 8.190 nan 0.000 0.464 109 K N -0.312 120.130 120.400 0.070 0.000 2.189 109 K HA -0.234 4.086 4.320 -0.000 0.000 0.207 109 K C 1.970 178.591 176.600 0.036 0.000 1.046 109 K CA 1.969 58.284 56.287 0.047 0.000 0.928 109 K CB -0.370 32.158 32.500 0.045 0.000 0.720 109 K HN 0.409 nan 8.250 nan 0.000 0.458 110 M N -0.425 119.199 119.600 0.039 0.000 2.111 110 M HA -0.169 4.311 4.480 -0.000 0.000 0.257 110 M C 2.185 178.500 176.300 0.025 0.000 1.096 110 M CA 1.582 56.900 55.300 0.031 0.000 1.117 110 M CB -0.595 32.026 32.600 0.035 0.000 1.265 110 M HN -0.029 nan 8.290 nan 0.000 0.427 111 V N -0.363 119.568 119.914 0.030 0.000 2.418 111 V HA -0.353 3.767 4.120 -0.000 0.000 0.258 111 V C 2.097 178.202 176.094 0.018 0.000 1.088 111 V CA 2.442 64.757 62.300 0.024 0.000 1.091 111 V CB -1.381 30.461 31.823 0.032 0.000 0.669 111 V HN 0.522 nan 8.190 nan 0.000 0.461 112 R N 0.416 120.928 120.500 0.019 0.000 2.082 112 R HA -0.043 4.297 4.340 -0.000 0.000 0.218 112 R C 2.318 178.625 176.300 0.011 0.000 1.171 112 R CA 2.032 58.139 56.100 0.011 0.000 0.914 112 R CB -0.693 29.613 30.300 0.011 0.000 0.806 112 R HN 0.345 nan 8.270 nan 0.000 0.453 113 V N 1.353 121.274 119.914 0.012 0.000 2.428 113 V HA -0.309 3.811 4.120 -0.000 0.000 0.255 113 V C 2.455 178.554 176.094 0.009 0.000 1.080 113 V CA 2.231 64.538 62.300 0.011 0.000 1.083 113 V CB -0.688 31.141 31.823 0.011 0.000 0.665 113 V HN 0.483 nan 8.190 nan 0.000 0.461 114 Q N -0.531 119.275 119.800 0.010 0.000 2.079 114 Q HA -0.039 4.301 4.340 -0.000 0.000 0.200 114 Q C 2.216 178.221 176.000 0.008 0.000 0.974 114 Q CA 1.887 57.694 55.803 0.007 0.000 0.840 114 Q CB -0.421 28.320 28.738 0.006 0.000 0.898 114 Q HN 0.680 nan 8.270 nan 0.000 0.430 115 A N -0.556 122.270 122.820 0.010 0.000 1.943 115 A HA 0.016 4.336 4.320 -0.000 0.000 0.213 115 A C 1.977 179.569 177.584 0.013 0.000 1.181 115 A CA 0.541 52.585 52.037 0.011 0.000 0.653 115 A CB -0.382 18.623 19.000 0.009 0.000 0.833 115 A HN 0.367 nan 8.150 nan 0.000 0.451 116 I N -0.140 120.437 120.570 0.011 0.000 2.226 116 I HA -0.232 3.938 4.170 -0.000 0.000 0.245 116 I C 2.484 178.613 176.117 0.019 0.000 1.100 116 I CA 1.311 62.619 61.300 0.012 0.000 1.374 116 I CB -0.244 37.761 38.000 0.009 0.000 1.057 116 I HN 0.413 nan 8.210 nan 0.000 0.413 117 E N 0.604 120.814 120.200 0.018 0.000 2.072 117 E HA -0.237 4.113 4.350 -0.000 0.000 0.191 117 E C 1.427 178.047 176.600 0.034 0.000 0.985 117 E CA 0.825 57.239 56.400 0.023 0.000 0.801 117 E CB -0.061 29.647 29.700 0.014 0.000 0.750 117 E HN 0.118 nan 8.360 nan 0.000 0.452 118 K N 0.987 121.404 120.400 0.028 0.000 3.277 118 K HA 0.030 4.350 4.320 -0.000 0.000 0.291 118 K C 0.393 177.022 176.600 0.047 0.000 0.994 118 K CA 0.285 56.594 56.287 0.036 0.000 1.147 118 K CB -0.539 31.975 32.500 0.023 0.000 1.185 118 K HN 0.092 nan 8.250 nan 0.000 0.422 119 N N -1.287 117.447 118.700 0.056 0.000 2.056 119 N HA -0.072 4.668 4.740 -0.000 0.000 0.291 119 N C 0.816 176.358 175.510 0.053 0.000 1.096 119 N CA -0.061 53.017 53.050 0.048 0.000 0.725 119 N CB 0.163 38.664 38.487 0.023 0.000 1.802 119 N HN 0.174 nan 8.380 nan 0.000 0.682 120 R N 0.396 120.932 120.500 0.061 0.000 2.316 120 R HA -0.176 4.164 4.340 -0.000 0.000 0.232 120 R C 1.499 177.861 176.300 0.102 0.000 1.137 120 R CA 1.276 57.413 56.100 0.060 0.000 1.012 120 R CB -0.513 29.820 30.300 0.055 0.000 0.859 120 R HN 0.385 nan 8.270 nan 0.000 0.474 121 Y N 1.170 121.468 120.300 -0.004 0.000 2.343 121 Y HA 0.174 4.724 4.550 -0.000 0.000 0.294 121 Y C 2.107 178.005 175.900 -0.003 0.000 1.122 121 Y CA 0.473 58.571 58.100 -0.003 0.000 1.173 121 Y CB 0.181 38.639 38.460 -0.003 0.000 1.077 121 Y HN -0.156 nan 8.280 nan 0.000 0.542 122 R N 0.404 120.792 120.500 -0.185 0.000 2.075 122 R HA -0.046 4.294 4.340 -0.000 0.000 0.232 122 R C 2.376 178.563 176.300 -0.187 0.000 1.126 122 R CA 1.142 57.085 56.100 -0.261 0.000 0.963 122 R CB -0.999 29.244 30.300 -0.096 0.000 0.858 122 R HN 0.441 nan 8.270 nan 0.000 0.435 123 A N 1.203 123.963 122.820 -0.100 0.000 1.972 123 A HA -0.191 4.129 4.320 -0.000 0.000 0.219 123 A C 2.037 179.574 177.584 -0.078 0.000 1.169 123 A CA 1.463 53.458 52.037 -0.069 0.000 0.635 123 A CB -0.330 18.650 19.000 -0.033 0.000 0.810 123 A HN 0.425 nan 8.150 nan 0.000 0.446 124 E N -0.466 119.679 120.200 -0.093 0.000 2.158 124 E HA -0.178 4.172 4.350 -0.000 0.000 0.191 124 E C 1.928 178.462 176.600 -0.110 0.000 0.982 124 E CA 1.047 57.403 56.400 -0.073 0.000 0.823 124 E CB -0.089 29.594 29.700 -0.029 0.000 0.766 124 E HN 0.766 nan 8.360 nan 0.000 0.468 125 E N 0.054 120.132 120.200 -0.204 0.000 2.076 125 E HA -0.152 4.198 4.350 -0.000 0.000 0.190 125 E C 2.108 178.631 176.600 -0.130 0.000 0.979 125 E CA 0.539 56.818 56.400 -0.201 0.000 0.807 125 E CB 0.041 29.532 29.700 -0.347 0.000 0.761 125 E HN 0.230 nan 8.360 nan 0.000 0.454 126 L N 0.561 121.710 121.223 -0.124 0.000 2.217 126 L HA 0.060 4.400 4.340 -0.000 0.000 0.211 126 L C 2.096 178.925 176.870 -0.068 0.000 1.107 126 L CA 1.694 56.482 54.840 -0.086 0.000 0.783 126 L CB -0.472 41.541 42.059 -0.077 0.000 0.919 126 L HN 0.167 nan 8.230 nan 0.000 0.442 127 A N 0.294 123.074 122.820 -0.066 0.000 1.883 127 A HA -0.263 4.056 4.320 -0.000 0.000 0.217 127 A C 2.155 179.714 177.584 -0.043 0.000 1.186 127 A CA 1.872 53.880 52.037 -0.048 0.000 0.624 127 A CB -0.764 18.212 19.000 -0.040 0.000 0.822 127 A HN 0.716 nan 8.150 nan 0.000 0.444 128 E N -0.358 119.816 120.200 -0.044 0.000 2.268 128 E HA -0.189 4.161 4.350 -0.000 0.000 0.195 128 E C 1.647 178.221 176.600 -0.044 0.000 0.995 128 E CA 1.175 57.555 56.400 -0.033 0.000 0.836 128 E CB -0.342 29.344 29.700 -0.024 0.000 0.763 128 E HN 0.760 nan 8.360 nan 0.000 0.491 129 E N 0.413 120.581 120.200 -0.054 0.000 2.511 129 E HA -0.094 4.256 4.350 -0.000 0.000 0.196 129 E C 1.918 178.480 176.600 -0.064 0.000 1.066 129 E CA 0.055 56.419 56.400 -0.060 0.000 0.871 129 E CB 0.208 29.872 29.700 -0.060 0.000 0.863 129 E HN 0.023 nan 8.360 nan 0.000 0.520 130 R N 0.450 120.916 120.500 -0.058 0.000 2.225 130 R HA 0.076 4.416 4.340 -0.000 0.000 0.194 130 R C 1.774 178.038 176.300 -0.061 0.000 0.957 130 R CA 0.203 56.269 56.100 -0.057 0.000 1.042 130 R CB -0.179 30.094 30.300 -0.046 0.000 1.004 130 R HN 0.251 nan 8.270 nan 0.000 0.509 131 I N 0.530 121.067 120.570 -0.055 0.000 2.585 131 I HA -0.000 4.170 4.170 -0.000 0.000 0.254 131 I C 1.374 177.440 176.117 -0.085 0.000 1.129 131 I CA 0.600 61.869 61.300 -0.052 0.000 1.455 131 I CB -0.247 37.738 38.000 -0.025 0.000 1.111 131 I HN 0.086 nan 8.210 nan 0.000 0.433 132 L N 0.621 121.792 121.223 -0.086 0.000 2.693 132 L HA -0.095 4.245 4.340 -0.000 0.000 0.242 132 L C 0.886 177.652 176.870 -0.173 0.000 1.157 132 L CA 0.852 55.613 54.840 -0.132 0.000 0.929 132 L CB -0.471 41.541 42.059 -0.078 0.000 1.103 132 L HN 0.250 nan 8.230 nan 0.000 0.430 133 D N -1.892 118.418 120.400 -0.150 0.000 2.479 133 D HA -0.054 4.586 4.640 -0.000 0.000 0.221 133 D C 1.389 177.596 176.300 -0.155 0.000 1.104 133 D CA 0.253 54.163 54.000 -0.149 0.000 0.849 133 D CB 0.760 41.495 40.800 -0.109 0.000 1.072 133 D HN -0.018 nan 8.370 nan 0.000 0.502 134 V N 0.860 120.686 119.914 -0.146 0.000 3.342 134 V HA 0.332 4.452 4.120 -0.000 0.000 0.322 134 V C 0.625 176.618 176.094 -0.167 0.000 1.370 134 V CA 0.329 62.553 62.300 -0.126 0.000 1.170 134 V CB -0.198 31.576 31.823 -0.081 0.000 1.101 134 V HN 0.261 nan 8.190 nan 0.000 0.442 135 L N -0.282 120.770 121.223 -0.284 0.000 3.076 135 L HA 0.477 4.817 4.340 -0.000 0.000 0.271 135 L C -0.245 176.287 176.870 -0.564 0.000 1.152 135 L CA 0.086 54.642 54.840 -0.474 0.000 0.996 135 L CB 1.193 42.778 42.059 -0.790 0.000 1.453 135 L HN 0.053 nan 8.230 nan 0.000 0.571 136 I N 2.165 122.479 120.570 -0.427 0.000 2.594 136 I HA 0.184 4.354 4.170 -0.000 0.000 0.272 136 I C -2.701 173.245 176.117 -0.286 0.000 1.225 136 I CA -0.688 60.404 61.300 -0.347 0.000 1.084 136 I CB 2.203 39.982 38.000 -0.368 0.000 1.324 136 I HN -0.134 nan 8.210 nan 0.000 0.481 137 P HA 0.385 nan 4.420 nan 0.000 0.208 137 P C -2.134 174.977 177.300 -0.315 0.000 1.863 137 P CA -0.930 62.028 63.100 -0.238 0.000 1.037 137 P CB 0.075 31.670 31.700 -0.174 0.000 1.881 138 P HA 0.231 nan 4.420 nan 0.000 0.236 138 P C 0.601 177.669 177.300 -0.386 0.000 1.709 138 P CA -0.180 62.528 63.100 -0.654 0.000 0.942 138 P CB 0.067 31.215 31.700 -0.921 0.000 1.615 139 A N 1.060 123.735 122.820 -0.241 0.000 2.250 139 A HA 0.190 4.510 4.320 -0.000 0.000 0.284 139 A C 0.766 178.298 177.584 -0.086 0.000 1.269 139 A CA 0.742 52.696 52.037 -0.137 0.000 0.834 139 A CB -0.378 18.558 19.000 -0.106 0.000 1.146 139 A HN 0.297 nan 8.150 nan 0.000 0.509 140 K N -2.774 117.599 120.400 -0.045 0.000 1.079 140 K HA -0.189 4.131 4.320 -0.000 0.000 0.797 140 K C -0.375 176.231 176.600 0.011 0.000 2.041 140 K CA 1.267 57.548 56.287 -0.009 0.000 1.300 140 K CB -0.761 31.744 32.500 0.008 0.000 2.431 140 K HN 1.159 nan 8.250 nan 0.000 0.332 141 N N 1.822 120.541 118.700 0.031 0.000 2.457 141 N HA 0.416 5.156 4.740 -0.000 0.000 0.250 141 N C -0.221 175.333 175.510 0.073 0.000 0.982 141 N CA -0.442 52.633 53.050 0.041 0.000 0.941 141 N CB 0.951 39.456 38.487 0.029 0.000 1.120 141 N HN 0.675 nan 8.380 nan 0.000 0.505 142 N N 1.003 119.758 118.700 0.092 0.000 1.416 142 N HA -0.259 4.481 4.740 -0.000 0.000 0.193 142 N C -0.504 175.172 175.510 0.276 0.000 0.901 142 N CA 1.032 54.161 53.050 0.133 0.000 1.131 142 N CB -0.888 37.653 38.487 0.089 0.000 1.521 142 N HN 0.803 nan 8.380 nan 0.000 0.464 143 W N -0.790 120.506 121.300 -0.006 0.000 0.516 143 W HA -0.041 4.619 4.660 0.000 0.000 0.166 143 W C 0.658 177.175 176.519 -0.004 0.000 0.736 143 W CA 2.007 59.349 57.345 -0.006 0.000 0.245 143 W CB -1.549 27.907 29.460 -0.008 0.000 1.188 143 W HN 0.929 nan 8.180 nan 0.000 0.309 144 G N 0.551 109.321 108.800 -0.049 0.000 2.890 144 G HA2 0.444 4.404 3.960 -0.000 0.000 0.199 144 G HA3 0.444 4.404 3.960 -0.000 0.000 0.199 144 G C 0.163 175.015 174.900 -0.080 0.000 1.729 144 G CA 0.336 45.301 45.100 -0.224 0.000 0.767 144 G HN 0.277 nan 8.290 nan 0.000 0.804 145 Q N -0.010 119.770 119.800 -0.033 0.000 2.222 145 Q HA 0.413 4.753 4.340 -0.000 0.000 0.211 145 Q C 0.524 176.535 176.000 0.018 0.000 1.013 145 Q CA 0.209 56.005 55.803 -0.012 0.000 0.993 145 Q CB 0.664 29.399 28.738 -0.005 0.000 1.151 145 Q HN 0.348 nan 8.270 nan 0.000 0.544 146 T N -2.144 112.418 114.554 0.013 0.000 3.040 146 T HA 0.033 4.383 4.350 -0.000 0.000 0.252 146 T C 0.941 175.655 174.700 0.023 0.000 1.064 146 T CA 1.087 63.199 62.100 0.021 0.000 1.110 146 T CB 0.263 69.138 68.868 0.013 0.000 0.921 146 T HN 0.612 nan 8.240 nan 0.000 0.480 147 E N -0.085 120.125 120.200 0.018 0.000 2.720 147 E HA 0.040 4.390 4.350 -0.000 0.000 0.260 147 E C 2.177 178.791 176.600 0.023 0.000 0.967 147 E CA 0.054 56.465 56.400 0.018 0.000 1.055 147 E CB -0.062 29.645 29.700 0.012 0.000 2.411 147 E HN 0.441 nan 8.360 nan 0.000 0.570 148 Q N 0.252 120.063 119.800 0.018 0.000 1.985 148 Q HA -0.239 4.101 4.340 -0.000 0.000 0.207 148 Q C 1.983 178.001 176.000 0.031 0.000 0.996 148 Q CA 1.341 57.157 55.803 0.021 0.000 0.851 148 Q CB -0.480 28.266 28.738 0.012 0.000 0.921 148 Q HN 0.280 nan 8.270 nan 0.000 0.418 149 Q N 0.509 120.324 119.800 0.025 0.000 2.291 149 Q HA -0.097 4.243 4.340 -0.000 0.000 0.205 149 Q C 2.012 178.059 176.000 0.079 0.000 0.970 149 Q CA 1.019 56.844 55.803 0.038 0.000 0.876 149 Q CB -0.296 28.439 28.738 -0.005 0.000 0.935 149 Q HN 0.505 nan 8.270 nan 0.000 0.455 150 Q N 1.422 121.261 119.800 0.067 0.000 1.935 150 Q HA -0.208 4.132 4.340 -0.000 0.000 0.212 150 Q C 0.080 176.141 176.000 0.102 0.000 1.008 150 Q CA 1.165 57.020 55.803 0.086 0.000 0.868 150 Q CB -0.185 28.587 28.738 0.056 0.000 0.946 150 Q HN 0.225 nan 8.270 nan 0.000 0.418 151 E N 1.876 122.118 120.200 0.071 0.000 2.924 151 E HA -0.102 4.248 4.350 -0.000 0.000 0.236 151 E C -1.842 174.807 176.600 0.081 0.000 1.028 151 E CA -0.248 56.189 56.400 0.061 0.000 0.952 151 E CB 0.761 30.488 29.700 0.046 0.000 0.918 151 E HN 0.253 nan 8.360 nan 0.000 0.536 152 P HA 0.019 nan 4.420 nan 0.000 0.251 152 P C 0.735 178.052 177.300 0.028 0.000 1.223 152 P CA 0.159 63.295 63.100 0.062 0.000 0.796 152 P CB 0.520 32.216 31.700 -0.007 0.000 1.068 153 S N 1.181 116.896 115.700 0.025 0.000 2.381 153 S HA -0.243 4.227 4.470 -0.000 0.000 0.230 153 S C 2.070 176.696 174.600 0.042 0.000 1.052 153 S CA 1.613 59.827 58.200 0.023 0.000 1.068 153 S CB -1.171 62.043 63.200 0.024 0.000 0.918 153 S HN 0.333 nan 8.310 nan 0.000 0.448 154 A N 2.019 124.871 122.820 0.053 0.000 2.467 154 A HA -0.354 3.966 4.320 -0.000 0.000 0.251 154 A C 2.352 179.981 177.584 0.075 0.000 2.121 154 A CA 3.050 55.125 52.037 0.063 0.000 1.025 154 A CB -1.765 17.280 19.000 0.074 0.000 0.632 154 A HN 0.858 nan 8.150 nan 0.000 0.490 155 A N -1.767 121.109 122.820 0.093 0.000 1.933 155 A HA -0.132 4.188 4.320 -0.000 0.000 0.218 155 A C 2.261 179.962 177.584 0.195 0.000 1.175 155 A CA 2.011 54.130 52.037 0.138 0.000 0.628 155 A CB -0.521 18.572 19.000 0.154 0.000 0.814 155 A HN 0.648 nan 8.150 nan 0.000 0.444 156 R N -0.456 120.113 120.500 0.114 0.000 2.070 156 R HA -0.216 4.124 4.340 -0.000 0.000 0.233 156 R C 2.475 178.854 176.300 0.131 0.000 1.137 156 R CA 1.925 58.078 56.100 0.087 0.000 0.945 156 R CB -0.383 29.907 30.300 -0.017 0.000 0.845 156 R HN 0.767 nan 8.270 nan 0.000 0.430 157 Q N -0.010 119.841 119.800 0.085 0.000 1.967 157 Q HA -0.227 4.113 4.340 -0.000 0.000 0.210 157 Q C 1.846 177.898 176.000 0.086 0.000 1.005 157 Q CA 2.408 58.252 55.803 0.069 0.000 0.862 157 Q CB -0.344 28.423 28.738 0.049 0.000 0.939 157 Q HN 0.464 nan 8.270 nan 0.000 0.417 158 A N -0.517 122.350 122.820 0.078 0.000 2.131 158 A HA -0.165 4.155 4.320 -0.000 0.000 0.220 158 A C 1.707 179.318 177.584 0.044 0.000 1.158 158 A CA 1.088 53.152 52.037 0.044 0.000 0.665 158 A CB -0.710 18.301 19.000 0.019 0.000 0.795 158 A HN 0.588 nan 8.150 nan 0.000 0.460 159 F N 0.592 120.539 119.950 -0.006 0.000 2.219 159 F HA -0.010 4.517 4.527 -0.000 0.000 0.294 159 F C 2.482 178.275 175.800 -0.011 0.000 1.086 159 F CA 1.367 59.362 58.000 -0.010 0.000 1.330 159 F CB -0.200 38.791 39.000 -0.016 0.000 1.047 159 F HN 0.371 nan 8.300 nan 0.000 0.495 160 R N 0.468 121.117 120.500 0.247 0.000 2.073 160 R HA -0.126 4.214 4.340 -0.000 0.000 0.229 160 R C 2.229 178.581 176.300 0.087 0.000 1.120 160 R CA 1.715 57.902 56.100 0.145 0.000 0.967 160 R CB -0.781 29.566 30.300 0.077 0.000 0.862 160 R HN 0.191 nan 8.270 nan 0.000 0.436 161 K N 1.231 121.669 120.400 0.063 0.000 2.032 161 K HA -0.171 4.149 4.320 -0.000 0.000 0.209 161 K C 2.045 178.655 176.600 0.016 0.000 1.048 161 K CA 1.801 58.107 56.287 0.033 0.000 0.927 161 K CB -0.064 32.449 32.500 0.023 0.000 0.712 161 K HN 0.170 nan 8.250 nan 0.000 0.441 162 K N 0.500 120.897 120.400 -0.004 0.000 2.281 162 K HA -0.152 4.168 4.320 -0.000 0.000 0.203 162 K C 2.002 178.589 176.600 -0.022 0.000 1.046 162 K CA 1.327 57.585 56.287 -0.048 0.000 0.938 162 K CB -0.035 32.378 32.500 -0.145 0.000 0.737 162 K HN 0.261 nan 8.250 nan 0.000 0.458 163 L N -1.851 119.388 121.223 0.028 0.000 2.286 163 L HA 0.217 4.557 4.340 -0.000 0.000 0.203 163 L C 2.098 178.988 176.870 0.033 0.000 1.068 163 L CA 0.726 55.594 54.840 0.046 0.000 0.811 163 L CB -0.673 41.447 42.059 0.102 0.000 0.989 163 L HN -0.225 nan 8.230 nan 0.000 0.467 164 R N 0.566 121.087 120.500 0.034 0.000 2.082 164 R HA -0.187 4.153 4.340 -0.000 0.000 0.234 164 R C 2.473 178.785 176.300 0.019 0.000 1.136 164 R CA 2.042 58.159 56.100 0.027 0.000 0.935 164 R CB -0.695 29.623 30.300 0.029 0.000 0.842 164 R HN 0.600 nan 8.270 nan 0.000 0.430 165 E N 0.192 120.401 120.200 0.014 0.000 2.208 165 E HA -0.020 4.330 4.350 -0.000 0.000 0.193 165 E C 0.555 177.156 176.600 0.003 0.000 0.988 165 E CA 0.910 57.315 56.400 0.008 0.000 0.828 165 E CB -0.350 29.352 29.700 0.004 0.000 0.763 165 E HN 0.390 nan 8.360 nan 0.000 0.478 217 K N 0.711 121.116 120.400 0.008 0.000 7.036 217 K HA -0.126 4.194 4.320 -0.000 0.000 0.759 217 K C 0.715 177.322 176.600 0.011 0.000 2.417 217 K CA 0.923 57.216 56.287 0.010 0.000 1.750 217 K CB -0.573 31.931 32.500 0.007 0.000 1.984 217 K HN 0.521 nan 8.250 nan 0.000 0.300 218 I N 3.268 123.848 120.570 0.018 0.000 2.094 218 I HA -0.485 3.685 4.170 -0.000 0.000 0.236 218 I C 2.457 178.581 176.117 0.012 0.000 1.016 218 I CA 2.339 63.651 61.300 0.019 0.000 1.294 218 I CB -0.446 37.573 38.000 0.032 0.000 1.006 218 I HN 0.835 nan 8.210 nan 0.000 0.397 219 K N 0.914 121.322 120.400 0.013 0.000 2.044 219 K HA -0.320 4.000 4.320 -0.000 0.000 0.210 219 K C 1.950 178.554 176.600 0.006 0.000 1.049 219 K CA 2.485 58.778 56.287 0.009 0.000 0.927 219 K CB -0.410 32.095 32.500 0.009 0.000 0.713 219 K HN 0.300 nan 8.250 nan 0.000 0.443 220 D N 0.172 120.575 120.400 0.005 0.000 2.182 220 D HA -0.120 4.520 4.640 -0.000 0.000 0.201 220 D C 1.704 178.004 176.300 0.001 0.000 0.986 220 D CA 1.431 55.433 54.000 0.003 0.000 0.847 220 D CB -0.048 40.754 40.800 0.003 0.000 0.942 220 D HN 0.417 nan 8.370 nan 0.000 0.467 221 A N 0.327 123.148 122.820 0.001 0.000 1.874 221 A HA -0.038 4.282 4.320 -0.000 0.000 0.214 221 A C 2.380 179.961 177.584 -0.006 0.000 1.189 221 A CA 1.398 53.433 52.037 -0.003 0.000 0.615 221 A CB -0.683 18.315 19.000 -0.004 0.000 0.830 221 A HN 0.349 nan 8.150 nan 0.000 0.443 222 M N -0.700 118.897 119.600 -0.004 0.000 2.065 222 M HA -0.238 4.242 4.480 -0.000 0.000 0.259 222 M C 1.970 178.266 176.300 -0.007 0.000 1.069 222 M CA 2.241 57.537 55.300 -0.007 0.000 1.110 222 M CB -0.174 32.424 32.600 -0.003 0.000 1.328 222 M HN 0.212 nan 8.290 nan 0.000 0.405 223 K N 0.513 120.912 120.400 -0.002 0.000 2.113 223 K HA -0.189 4.131 4.320 -0.000 0.000 0.208 223 K C 1.699 178.296 176.600 -0.004 0.000 1.047 223 K CA 1.348 57.634 56.287 -0.002 0.000 0.928 223 K CB -0.902 31.599 32.500 0.001 0.000 0.716 223 K HN 0.313 nan 8.250 nan 0.000 0.446 224 L N 0.168 121.388 121.223 -0.005 0.000 2.093 224 L HA -0.079 4.261 4.340 -0.000 0.000 0.208 224 L C 1.609 178.473 176.870 -0.010 0.000 1.085 224 L CA 1.578 56.414 54.840 -0.007 0.000 0.755 224 L CB -0.287 41.768 42.059 -0.007 0.000 0.904 224 L HN 0.139 nan 8.230 nan 0.000 0.435 225 L N -0.853 120.363 121.223 -0.013 0.000 2.179 225 L HA -0.107 4.233 4.340 -0.000 0.000 0.208 225 L C 2.471 179.331 176.870 -0.018 0.000 1.096 225 L CA 1.337 56.166 54.840 -0.017 0.000 0.779 225 L CB -0.791 41.255 42.059 -0.021 0.000 0.922 225 L HN 0.324 nan 8.230 nan 0.000 0.443 226 I N -0.169 120.392 120.570 -0.014 0.000 2.252 226 I HA -0.267 3.903 4.170 -0.000 0.000 0.245 226 I C 1.926 178.037 176.117 -0.010 0.000 1.102 226 I CA 1.149 62.441 61.300 -0.013 0.000 1.385 226 I CB -0.170 37.826 38.000 -0.006 0.000 1.064 226 I HN 0.244 nan 8.210 nan 0.000 0.414 227 E N 0.758 120.953 120.200 -0.008 0.000 2.365 227 E HA -0.110 4.240 4.350 -0.000 0.000 0.188 227 E C 1.437 178.031 176.600 -0.009 0.000 1.102 227 E CA 0.056 56.452 56.400 -0.007 0.000 0.927 227 E CB 0.224 29.921 29.700 -0.005 0.000 1.073 227 E HN 0.452 nan 8.360 nan 0.000 0.467 228 E N -0.663 119.530 120.200 -0.012 0.000 2.489 228 E HA -0.069 4.281 4.350 -0.000 0.000 0.208 228 E C 1.470 178.060 176.600 -0.016 0.000 0.814 228 E CA 0.127 56.519 56.400 -0.014 0.000 1.348 228 E CB 0.245 29.936 29.700 -0.015 0.000 1.334 228 E HN 0.067 nan 8.360 nan 0.000 0.672 229 E N 0.979 121.168 120.200 -0.019 0.000 2.102 229 E HA 0.121 4.471 4.350 -0.000 0.000 0.190 229 E C 1.714 178.303 176.600 -0.019 0.000 0.971 229 E CA 1.373 57.760 56.400 -0.022 0.000 0.821 229 E CB -0.042 29.640 29.700 -0.029 0.000 0.777 229 E HN 0.277 nan 8.360 nan 0.000 0.460 230 A N 1.225 124.036 122.820 -0.015 0.000 1.865 230 A HA -0.099 4.221 4.320 -0.000 0.000 0.217 230 A C 2.477 180.055 177.584 -0.009 0.000 1.191 230 A CA 2.387 54.418 52.037 -0.010 0.000 0.623 230 A CB -1.224 17.773 19.000 -0.005 0.000 0.826 230 A HN 0.377 nan 8.150 nan 0.000 0.444 231 A N 0.687 123.501 122.820 -0.009 0.000 1.902 231 A HA -0.175 4.145 4.320 -0.000 0.000 0.217 231 A C 1.946 179.524 177.584 -0.011 0.000 1.181 231 A CA 1.896 53.928 52.037 -0.009 0.000 0.623 231 A CB -0.563 18.431 19.000 -0.010 0.000 0.818 231 A HN 0.686 nan 8.150 nan 0.000 0.443 232 K N -0.701 119.692 120.400 -0.012 0.000 2.668 232 K HA 0.142 4.462 4.320 -0.000 0.000 0.204 232 K C 0.628 177.220 176.600 -0.013 0.000 1.016 232 K CA 0.800 57.079 56.287 -0.013 0.000 1.131 232 K CB -0.142 32.349 32.500 -0.015 0.000 0.891 232 K HN 0.337 nan 8.250 nan 0.000 0.499 233 L N -0.428 120.789 121.223 -0.011 0.000 3.467 233 L HA 0.252 4.592 4.340 -0.000 0.000 0.315 233 L C -0.788 176.078 176.870 -0.006 0.000 1.184 233 L CA -0.085 54.749 54.840 -0.010 0.000 1.124 233 L CB 1.361 43.413 42.059 -0.011 0.000 1.585 233 L HN -0.052 nan 8.230 nan 0.000 0.617 234 V N 2.229 122.139 119.914 -0.007 0.000 2.607 234 V HA 0.305 4.425 4.120 -0.000 0.000 0.289 234 V C -0.236 175.855 176.094 -0.006 0.000 1.053 234 V CA -0.243 62.054 62.300 -0.005 0.000 0.996 234 V CB 1.250 33.069 31.823 -0.006 0.000 0.995 234 V HN 0.643 nan 8.190 nan 0.000 0.476 235 N N 4.722 123.419 118.700 -0.005 0.000 2.707 235 N HA 0.347 5.087 4.740 -0.000 0.000 0.235 235 N C -1.867 173.639 175.510 -0.007 0.000 1.028 235 N CA -1.741 51.306 53.050 -0.005 0.000 0.906 235 N CB 1.332 39.818 38.487 -0.002 0.000 1.131 235 N HN 0.346 nan 8.380 nan 0.000 0.509 236 P HA -0.124 nan 4.420 nan 0.000 0.236 236 P C 0.217 177.507 177.300 -0.018 0.000 1.172 236 P CA 0.891 63.979 63.100 -0.019 0.000 0.759 236 P CB 0.576 32.260 31.700 -0.026 0.000 0.843 237 E N 1.159 121.354 120.200 -0.009 0.000 2.022 237 E HA -0.110 4.240 4.350 -0.000 0.000 0.190 237 E C 1.858 178.459 176.600 0.002 0.000 0.973 237 E CA 1.229 57.627 56.400 -0.004 0.000 0.816 237 E CB -0.604 29.096 29.700 -0.001 0.000 0.781 237 E HN 0.325 nan 8.360 nan 0.000 0.456 238 E N 1.289 121.492 120.200 0.005 0.000 2.268 238 E HA -0.126 4.224 4.350 -0.000 0.000 0.195 238 E C 1.954 178.561 176.600 0.012 0.000 0.995 238 E CA 0.227 56.633 56.400 0.010 0.000 0.836 238 E CB -0.231 29.475 29.700 0.010 0.000 0.763 238 E HN 0.024 nan 8.360 nan 0.000 0.491 239 L N 1.188 122.415 121.223 0.005 0.000 2.083 239 L HA -0.138 4.202 4.340 -0.000 0.000 0.209 239 L C 2.103 178.979 176.870 0.010 0.000 1.083 239 L CA 1.747 56.590 54.840 0.005 0.000 0.752 239 L CB -0.194 41.862 42.059 -0.005 0.000 0.899 239 L HN 0.003 nan 8.230 nan 0.000 0.433 240 K N -1.087 119.314 120.400 0.003 0.000 2.103 240 K HA -0.215 4.105 4.320 -0.000 0.000 0.204 240 K C 2.120 178.747 176.600 0.044 0.000 1.052 240 K CA 1.529 57.823 56.287 0.012 0.000 0.945 240 K CB -0.060 32.437 32.500 -0.004 0.000 0.722 240 K HN 0.500 nan 8.250 nan 0.000 0.443 241 Q N 0.218 120.039 119.800 0.034 0.000 2.302 241 Q HA -0.130 4.210 4.340 -0.000 0.000 0.202 241 Q C 1.423 177.449 176.000 0.042 0.000 0.936 241 Q CA 1.058 56.884 55.803 0.039 0.000 0.886 241 Q CB 0.083 28.839 28.738 0.030 0.000 0.986 241 Q HN 0.266 nan 8.270 nan 0.000 0.487 242 D N 0.610 121.032 120.400 0.037 0.000 2.106 242 D HA -0.201 4.439 4.640 -0.000 0.000 0.191 242 D C 1.685 178.016 176.300 0.052 0.000 0.997 242 D CA 1.967 55.990 54.000 0.039 0.000 0.834 242 D CB -0.198 40.620 40.800 0.030 0.000 0.956 242 D HN 0.353 nan 8.370 nan 0.000 0.448 243 A N 0.398 123.253 122.820 0.058 0.000 1.883 243 A HA -0.150 4.170 4.320 -0.000 0.000 0.217 243 A C 2.661 180.287 177.584 0.069 0.000 1.186 243 A CA 1.669 53.748 52.037 0.070 0.000 0.624 243 A CB -0.914 18.142 19.000 0.093 0.000 0.822 243 A HN 0.421 nan 8.150 nan 0.000 0.444 244 I N 0.244 120.854 120.570 0.067 0.000 2.151 244 I HA -0.299 3.871 4.170 -0.000 0.000 0.243 244 I C 1.929 178.076 176.117 0.049 0.000 1.080 244 I CA 1.724 63.056 61.300 0.054 0.000 1.339 244 I CB -0.735 37.296 38.000 0.051 0.000 1.039 244 I HN 0.328 nan 8.210 nan 0.000 0.409 245 D N 1.364 121.796 120.400 0.053 0.000 2.133 245 D HA -0.197 4.443 4.640 -0.000 0.000 0.195 245 D C 2.204 178.557 176.300 0.087 0.000 0.997 245 D CA 1.658 55.691 54.000 0.055 0.000 0.840 245 D CB -0.361 40.476 40.800 0.061 0.000 0.947 245 D HN 0.414 nan 8.370 nan 0.000 0.452 246 A N 1.236 124.127 122.820 0.118 0.000 1.834 246 A HA -0.188 4.132 4.320 -0.000 0.000 0.216 246 A C 2.647 180.311 177.584 0.133 0.000 1.203 246 A CA 2.081 54.231 52.037 0.189 0.000 0.621 246 A CB -1.092 17.981 19.000 0.121 0.000 0.841 246 A HN 0.122 nan 8.150 nan 0.000 0.446 247 V N 0.300 120.258 119.914 0.073 0.000 2.252 247 V HA -0.387 3.733 4.120 -0.000 0.000 0.255 247 V C 2.455 178.554 176.094 0.008 0.000 1.071 247 V CA 2.660 64.980 62.300 0.032 0.000 1.050 247 V CB -1.118 30.715 31.823 0.017 0.000 0.654 247 V HN 0.668 nan 8.190 nan 0.000 0.448 248 E N -0.899 119.306 120.200 0.009 0.000 2.153 248 E HA -0.209 4.141 4.350 -0.000 0.000 0.194 248 E C 2.253 178.820 176.600 -0.056 0.000 0.988 248 E CA 1.121 57.518 56.400 -0.004 0.000 0.811 248 E CB -0.064 29.641 29.700 0.008 0.000 0.746 248 E HN 0.655 nan 8.360 nan 0.000 0.466 249 Q N -1.030 118.678 119.800 -0.155 0.000 2.350 249 Q HA 0.036 4.376 4.340 -0.000 0.000 0.225 249 Q C 0.420 175.940 176.000 -0.801 0.000 0.878 249 Q CA 0.502 56.029 55.803 -0.459 0.000 0.935 249 Q CB 0.712 29.110 28.738 -0.567 0.000 1.099 249 Q HN 0.435 nan 8.270 nan 0.000 0.527 250 H N -1.790 117.292 119.070 0.020 0.000 3.367 250 H HA 0.228 4.784 4.556 -0.000 0.000 0.257 250 H C 0.496 175.834 175.328 0.016 0.000 1.201 250 H CA -0.049 56.014 56.048 0.025 0.000 1.102 250 H CB 0.646 30.425 29.762 0.029 0.000 1.656 250 H HN 0.077 nan 8.280 nan 0.000 0.662 251 G N 1.409 110.231 108.800 0.037 0.000 2.321 251 G HA2 0.266 4.226 3.960 -0.000 0.000 0.237 251 G HA3 0.266 4.226 3.960 -0.000 0.000 0.237 251 G C -0.251 174.618 174.900 -0.052 0.000 1.282 251 G CA 0.061 45.153 45.100 -0.012 0.000 0.886 251 G HN 0.330 nan 8.290 nan 0.000 0.528 252 I N 2.097 122.657 120.570 -0.017 0.000 2.468 252 I HA 0.186 4.356 4.170 -0.000 0.000 0.284 252 I C -0.481 175.574 176.117 -0.104 0.000 1.038 252 I CA -0.736 60.574 61.300 0.016 0.000 1.083 252 I CB 2.260 40.422 38.000 0.270 0.000 1.223 252 I HN 0.104 nan 8.210 nan 0.000 0.443 253 V N 6.595 126.345 119.914 -0.273 0.000 2.398 253 V HA 0.340 4.460 4.120 -0.000 0.000 0.286 253 V C -0.610 175.486 176.094 0.004 0.000 1.026 253 V CA -0.596 61.551 62.300 -0.254 0.000 0.868 253 V CB 1.724 33.288 31.823 -0.433 0.000 0.982 253 V HN 0.439 nan 8.190 nan 0.000 0.443 254 F N 6.243 126.107 119.950 -0.142 0.000 2.388 254 F HA 0.642 5.169 4.527 -0.000 0.000 0.358 254 F C -0.130 175.716 175.800 0.077 0.000 1.122 254 F CA -0.589 57.441 58.000 0.050 0.000 1.056 254 F CB 0.942 40.023 39.000 0.136 0.000 1.155 254 F HN 0.349 nan 8.300 nan 0.000 0.461 255 I N 6.180 126.573 120.570 -0.295 0.000 2.371 255 I HA 0.194 4.364 4.170 -0.000 0.000 0.282 255 I C -0.276 175.681 176.117 -0.268 0.000 1.031 255 I CA -0.530 60.695 61.300 -0.124 0.000 1.180 255 I CB 0.710 38.696 38.000 -0.023 0.000 1.336 255 I HN 0.505 nan 8.210 nan 0.000 0.467 256 D N 5.486 125.860 120.400 -0.044 0.000 2.312 256 D HA 0.122 4.762 4.640 -0.000 0.000 0.248 256 D C 0.501 176.812 176.300 0.019 0.000 1.086 256 D CA 0.184 54.211 54.000 0.045 0.000 0.948 256 D CB 1.148 42.111 40.800 0.273 0.000 1.162 256 D HN 0.606 nan 8.370 nan 0.000 0.446 257 E N 0.498 120.695 120.200 -0.006 0.000 2.971 257 E HA -0.209 4.141 4.350 -0.000 0.000 0.278 257 E C 1.401 177.951 176.600 -0.083 0.000 1.009 257 E CA -0.188 56.181 56.400 -0.052 0.000 0.862 257 E CB -0.470 29.217 29.700 -0.020 0.000 1.436 257 E HN 0.456 nan 8.360 nan 0.000 0.434 258 I N 1.622 122.142 120.570 -0.082 0.000 2.194 258 I HA -0.285 3.885 4.170 -0.000 0.000 0.246 258 I C 2.377 178.418 176.117 -0.125 0.000 1.093 258 I CA 2.486 63.757 61.300 -0.049 0.000 1.355 258 I CB -0.944 37.077 38.000 0.035 0.000 1.046 258 I HN 0.365 nan 8.210 nan 0.000 0.413 259 D N 0.810 120.970 120.400 -0.401 0.000 2.221 259 D HA -0.235 4.405 4.640 -0.000 0.000 0.204 259 D C 1.552 177.697 176.300 -0.259 0.000 0.982 259 D CA 1.083 54.725 54.000 -0.597 0.000 0.857 259 D CB -0.632 39.388 40.800 -1.300 0.000 0.934 259 D HN 0.297 nan 8.370 nan 0.000 0.475 260 K N -0.132 120.160 120.400 -0.180 0.000 2.504 260 K HA 0.031 4.351 4.320 -0.000 0.000 0.195 260 K C 1.129 177.699 176.600 -0.050 0.000 1.036 260 K CA 0.095 56.324 56.287 -0.096 0.000 0.984 260 K CB 0.465 32.923 32.500 -0.070 0.000 0.788 260 K HN 0.315 nan 8.250 nan 0.000 0.488 261 I N 0.244 120.789 120.570 -0.041 0.000 3.904 261 I HA -0.002 4.168 4.170 -0.000 0.000 0.333 261 I C 0.945 177.061 176.117 -0.002 0.000 1.361 261 I CA -0.163 61.132 61.300 -0.008 0.000 1.116 261 I CB -1.083 36.921 38.000 0.008 0.000 1.028 261 I HN -0.051 nan 8.210 nan 0.000 0.398 262 C N 0.449 119.746 119.300 -0.005 0.000 2.551 262 C HA 0.246 4.706 4.460 -0.000 0.000 0.377 262 C C 2.145 177.141 174.990 0.011 0.000 1.622 262 C CA -0.458 58.572 59.018 0.019 0.000 1.980 262 C CB 1.666 29.437 27.740 0.052 0.000 1.946 262 C HN 0.343 nan 8.230 nan 0.000 0.525 263 K N -0.053 120.359 120.400 0.020 0.000 2.046 263 K HA 0.162 4.482 4.320 -0.000 0.000 0.197 263 K C -0.057 176.549 176.600 0.010 0.000 1.038 263 K CA 0.919 57.214 56.287 0.013 0.000 1.022 263 K CB -0.065 32.445 32.500 0.016 0.000 1.283 263 K HN 0.611 nan 8.250 nan 0.000 0.496 264 R N -2.525 117.983 120.500 0.013 0.000 1.006 264 R HA -0.095 4.245 4.340 -0.000 0.000 0.432 264 R C 0.114 176.419 176.300 0.007 0.000 1.343 264 R CA 0.643 56.749 56.100 0.010 0.000 0.824 264 R CB -1.444 28.860 30.300 0.007 0.000 2.802 264 R HN 0.688 nan 8.270 nan 0.000 0.525 265 G N 3.335 112.140 108.800 0.007 0.000 2.687 265 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.209 265 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.209 265 G C 0.856 175.759 174.900 0.004 0.000 1.146 265 G CA 0.615 45.718 45.100 0.005 0.000 0.787 265 G HN 0.714 nan 8.290 nan 0.000 0.532 266 E N 0.104 120.307 120.200 0.004 0.000 2.059 266 E HA -0.181 4.169 4.350 -0.000 0.000 0.237 266 E C 0.684 177.286 176.600 0.004 0.000 1.023 266 E CA 1.520 57.922 56.400 0.004 0.000 0.918 266 E CB -0.175 29.526 29.700 0.003 0.000 0.824 266 E HN 0.348 nan 8.360 nan 0.000 0.534 267 S N -2.725 112.977 115.700 0.003 0.000 2.565 267 S HA 0.183 4.653 4.470 -0.000 0.000 0.274 267 S C 0.277 174.877 174.600 0.001 0.000 1.144 267 S CA 0.230 58.432 58.200 0.003 0.000 0.849 267 S CB 1.300 64.504 63.200 0.006 0.000 1.103 267 S HN 0.254 nan 8.310 nan 0.000 0.455 268 S N 2.877 118.577 115.700 -0.000 0.000 2.392 268 S HA -0.075 4.395 4.470 -0.000 0.000 0.225 268 S C 2.065 176.661 174.600 -0.007 0.000 1.041 268 S CA 2.906 61.104 58.200 -0.003 0.000 1.100 268 S CB -1.485 61.713 63.200 -0.003 0.000 1.029 268 S HN 1.239 nan 8.310 nan 0.000 0.424 269 G N 2.865 111.662 108.800 -0.005 0.000 2.681 269 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.220 269 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.220 269 G C -0.304 174.586 174.900 -0.016 0.000 1.210 269 G CA 1.395 46.489 45.100 -0.010 0.000 0.783 269 G HN 0.613 nan 8.290 nan 0.000 0.609 270 P HA -0.068 nan 4.420 nan 0.000 0.215 270 P C 0.843 178.136 177.300 -0.011 0.000 1.153 270 P CA 1.650 64.746 63.100 -0.007 0.000 0.853 270 P CB -0.100 31.602 31.700 0.003 0.000 0.788 271 D N -0.283 120.112 120.400 -0.009 0.000 2.219 271 D HA -0.076 4.564 4.640 -0.000 0.000 0.205 271 D C 2.107 178.399 176.300 -0.014 0.000 0.970 271 D CA 0.735 54.730 54.000 -0.008 0.000 0.851 271 D CB -0.574 40.223 40.800 -0.005 0.000 0.943 271 D HN 0.068 nan 8.370 nan 0.000 0.488 272 V N 0.863 120.766 119.914 -0.019 0.000 2.453 272 V HA -0.174 3.946 4.120 -0.000 0.000 0.247 272 V C 2.447 178.521 176.094 -0.034 0.000 1.048 272 V CA 1.445 63.729 62.300 -0.026 0.000 1.049 272 V CB -0.291 31.515 31.823 -0.029 0.000 0.672 272 V HN 0.138 nan 8.190 nan 0.000 0.457 273 S N -0.409 115.268 115.700 -0.040 0.000 2.371 273 S HA -0.124 4.346 4.470 -0.000 0.000 0.224 273 S C 2.057 176.643 174.600 -0.023 0.000 1.029 273 S CA 1.214 59.385 58.200 -0.048 0.000 0.978 273 S CB -0.200 62.959 63.200 -0.068 0.000 0.833 273 S HN 0.526 nan 8.310 nan 0.000 0.466 274 R N 1.475 121.966 120.500 -0.015 0.000 2.082 274 R HA -0.025 4.315 4.340 -0.000 0.000 0.228 274 R C 2.357 178.653 176.300 -0.006 0.000 1.140 274 R CA 1.461 57.559 56.100 -0.004 0.000 0.920 274 R CB -0.410 29.887 30.300 -0.005 0.000 0.828 274 R HN 0.417 nan 8.270 nan 0.000 0.430 275 E N -0.085 120.107 120.200 -0.012 0.000 2.219 275 E HA -0.178 4.172 4.350 -0.000 0.000 0.198 275 E C 2.023 178.607 176.600 -0.027 0.000 0.998 275 E CA 1.160 57.550 56.400 -0.018 0.000 0.818 275 E CB -0.219 29.471 29.700 -0.017 0.000 0.741 275 E HN 0.562 nan 8.360 nan 0.000 0.477 276 G N 1.141 109.924 108.800 -0.028 0.000 2.418 276 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.217 276 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.217 276 G C 1.763 176.636 174.900 -0.044 0.000 1.158 276 G CA 0.753 45.831 45.100 -0.036 0.000 0.771 276 G HN 0.154 nan 8.290 nan 0.000 0.545 277 V N 0.491 120.390 119.914 -0.025 0.000 2.490 277 V HA -0.250 3.870 4.120 -0.000 0.000 0.250 277 V C 2.823 178.868 176.094 -0.080 0.000 1.061 277 V CA 2.059 64.339 62.300 -0.034 0.000 1.064 277 V CB -0.633 31.222 31.823 0.053 0.000 0.670 277 V HN 0.423 nan 8.190 nan 0.000 0.461 278 Q N -0.484 119.283 119.800 -0.057 0.000 2.046 278 Q HA -0.155 4.185 4.340 -0.000 0.000 0.200 278 Q C 2.629 178.574 176.000 -0.092 0.000 0.975 278 Q CA 1.164 56.925 55.803 -0.070 0.000 0.836 278 Q CB -0.208 28.504 28.738 -0.044 0.000 0.896 278 Q HN 0.481 nan 8.270 nan 0.000 0.428 279 R N 0.946 121.400 120.500 -0.077 0.000 2.073 279 R HA -0.116 4.224 4.340 -0.000 0.000 0.234 279 R C 1.577 177.816 176.300 -0.101 0.000 1.134 279 R CA 1.280 57.333 56.100 -0.079 0.000 0.952 279 R CB -0.642 29.621 30.300 -0.061 0.000 0.850 279 R HN 0.330 nan 8.270 nan 0.000 0.433 280 D N 0.454 120.785 120.400 -0.114 0.000 2.309 280 D HA -0.106 4.534 4.640 -0.000 0.000 0.212 280 D C 1.659 177.845 176.300 -0.190 0.000 0.968 280 D CA 0.539 54.453 54.000 -0.143 0.000 0.882 280 D CB 0.030 40.736 40.800 -0.156 0.000 0.918 280 D HN 0.017 nan 8.370 nan 0.000 0.503 281 L N -0.088 121.014 121.223 -0.202 0.000 2.209 281 L HA 0.025 4.365 4.340 -0.000 0.000 0.207 281 L C 1.888 178.616 176.870 -0.238 0.000 1.094 281 L CA 0.640 55.332 54.840 -0.246 0.000 0.790 281 L CB -0.569 41.346 42.059 -0.241 0.000 0.932 281 L HN -0.027 nan 8.230 nan 0.000 0.447 282 L N 0.790 121.905 121.223 -0.181 0.000 1.976 282 L HA -0.237 4.103 4.340 -0.000 0.000 0.223 282 L C -0.321 176.455 176.870 -0.156 0.000 1.081 282 L CA 2.755 57.499 54.840 -0.160 0.000 0.784 282 L CB -2.070 39.922 42.059 -0.113 0.000 0.896 282 L HN 0.217 nan 8.230 nan 0.000 0.438 283 P HA -0.219 nan 4.420 nan 0.000 0.216 283 P C 2.127 179.365 177.300 -0.103 0.000 1.153 283 P CA 1.743 64.785 63.100 -0.098 0.000 0.858 283 P CB -0.064 31.590 31.700 -0.077 0.000 0.789 284 L N -0.863 120.279 121.223 -0.136 0.000 2.012 284 L HA -0.140 4.200 4.340 -0.000 0.000 0.210 284 L C 2.702 179.479 176.870 -0.154 0.000 1.073 284 L CA 1.535 56.316 54.840 -0.099 0.000 0.748 284 L CB -0.981 40.995 42.059 -0.138 0.000 0.891 284 L HN -0.122 nan 8.230 nan 0.000 0.431 285 V N -0.850 118.831 119.914 -0.388 0.000 2.788 285 V HA -0.157 3.963 4.120 -0.000 0.000 0.251 285 V C 2.149 178.140 176.094 -0.172 0.000 1.068 285 V CA 1.213 63.255 62.300 -0.429 0.000 1.090 285 V CB -0.090 31.385 31.823 -0.580 0.000 0.710 285 V HN 0.398 nan 8.190 nan 0.000 0.467 286 E N -0.132 119.986 120.200 -0.137 0.000 2.299 286 E HA 0.274 4.624 4.350 -0.000 0.000 0.193 286 E C 0.905 177.463 176.600 -0.069 0.000 0.998 286 E CA 0.606 56.952 56.400 -0.090 0.000 0.851 286 E CB 0.439 30.090 29.700 -0.081 0.000 0.795 286 E HN 0.582 nan 8.360 nan 0.000 0.492 287 G N 0.808 109.572 108.800 -0.060 0.000 3.306 287 G HA2 -0.061 3.899 3.960 -0.000 0.000 0.672 287 G HA3 -0.061 3.899 3.960 -0.000 0.000 0.672 287 G C -0.436 174.445 174.900 -0.031 0.000 1.212 287 G CA -0.576 44.496 45.100 -0.047 0.000 1.150 287 G HN 0.310 nan 8.290 nan 0.000 0.509 288 C N -0.225 119.065 119.300 -0.017 0.000 3.311 288 C HA 0.974 5.434 4.460 -0.000 0.000 0.366 288 C C 0.244 175.234 174.990 0.000 0.000 1.694 288 C CA -0.262 58.748 59.018 -0.012 0.000 1.244 288 C CB 1.587 29.313 27.740 -0.023 0.000 2.038 288 C HN 1.191 nan 8.230 nan 0.000 0.436 289 T N 1.273 115.826 114.554 -0.000 0.000 2.807 289 T HA 0.675 5.025 4.350 -0.000 0.000 0.279 289 T C -0.622 174.079 174.700 0.000 0.000 0.993 289 T CA -0.253 61.850 62.100 0.005 0.000 0.970 289 T CB 1.413 70.286 68.868 0.007 0.000 0.950 289 T HN 0.773 nan 8.240 nan 0.000 0.441 290 V N 2.319 122.234 119.914 0.002 0.000 2.628 290 V HA 0.432 4.552 4.120 -0.000 0.000 0.306 290 V C 0.275 176.367 176.094 -0.004 0.000 1.045 290 V CA -0.929 61.369 62.300 -0.003 0.000 0.905 290 V CB 2.111 33.932 31.823 -0.004 0.000 0.997 290 V HN 0.923 nan 8.190 nan 0.000 0.436 291 S N 2.732 118.429 115.700 -0.005 0.000 2.405 291 S HA 0.282 4.752 4.470 -0.000 0.000 0.291 291 S C 0.283 174.875 174.600 -0.013 0.000 1.137 291 S CA -0.133 58.065 58.200 -0.003 0.000 1.061 291 S CB 0.144 63.344 63.200 0.000 0.000 1.001 291 S HN 0.820 nan 8.310 nan 0.000 0.507 292 T N 3.373 117.918 114.554 -0.015 0.000 2.837 292 T HA 0.209 4.559 4.350 -0.000 0.000 0.285 292 T C 1.417 176.101 174.700 -0.027 0.000 0.984 292 T CA -0.735 61.336 62.100 -0.049 0.000 1.049 292 T CB 1.240 70.072 68.868 -0.059 0.000 0.947 292 T HN 0.600 nan 8.240 nan 0.000 0.472 293 K N 1.937 122.294 120.400 -0.072 0.000 2.362 293 K HA -0.174 4.146 4.320 -0.000 0.000 0.202 293 K C 0.655 177.410 176.600 0.258 0.000 1.045 293 K CA 1.682 57.996 56.287 0.045 0.000 0.936 293 K CB -0.056 32.449 32.500 0.007 0.000 0.747 293 K HN 0.774 nan 8.250 nan 0.000 0.467 294 H N -1.864 117.213 119.070 0.013 0.000 2.923 294 H HA 0.299 4.855 4.556 -0.000 0.000 0.268 294 H C 0.495 175.831 175.328 0.013 0.000 1.148 294 H CA -0.636 55.419 56.048 0.012 0.000 1.146 294 H CB 1.240 31.010 29.762 0.013 0.000 1.607 294 H HN 0.345 nan 8.280 nan 0.000 0.566 295 G N 0.741 109.603 108.800 0.103 0.000 2.339 295 G HA2 0.064 4.024 3.960 -0.000 0.000 0.275 295 G HA3 0.064 4.024 3.960 -0.000 0.000 0.275 295 G C -1.648 173.272 174.900 0.034 0.000 1.323 295 G CA -0.991 44.147 45.100 0.063 0.000 0.927 295 G HN -0.029 nan 8.290 nan 0.000 0.486 296 M N 1.012 120.629 119.600 0.029 0.000 2.181 296 M HA 0.568 5.048 4.480 -0.000 0.000 0.323 296 M C -0.529 175.783 176.300 0.020 0.000 1.004 296 M CA -0.677 54.635 55.300 0.020 0.000 0.941 296 M CB 1.398 34.011 32.600 0.020 0.000 1.579 296 M HN 0.338 nan 8.290 nan 0.000 0.427 297 V N 3.742 123.664 119.914 0.013 0.000 2.581 297 V HA 0.442 4.562 4.120 -0.000 0.000 0.303 297 V C 0.074 176.179 176.094 0.018 0.000 1.041 297 V CA -0.952 61.357 62.300 0.015 0.000 0.907 297 V CB 2.365 34.193 31.823 0.008 0.000 0.994 297 V HN 0.680 nan 8.190 nan 0.000 0.442 298 K N 2.173 122.588 120.400 0.024 0.000 2.281 298 K HA 0.262 4.582 4.320 -0.000 0.000 0.272 298 K C 1.042 177.660 176.600 0.029 0.000 1.048 298 K CA -0.091 56.212 56.287 0.027 0.000 0.898 298 K CB 1.552 34.075 32.500 0.037 0.000 1.128 298 K HN 0.931 nan 8.250 nan 0.000 0.460 299 T N -1.186 113.387 114.554 0.032 0.000 3.051 299 T HA -0.130 4.220 4.350 -0.000 0.000 0.269 299 T C 1.078 175.800 174.700 0.036 0.000 1.127 299 T CA 0.879 63.016 62.100 0.061 0.000 1.107 299 T CB -0.057 68.881 68.868 0.117 0.000 0.898 299 T HN 0.379 nan 8.240 nan 0.000 0.517 300 D N 1.845 122.225 120.400 -0.032 0.000 2.263 300 D HA -0.181 4.459 4.640 -0.000 0.000 0.193 300 D C 1.100 177.129 176.300 -0.452 0.000 1.013 300 D CA 1.596 55.472 54.000 -0.207 0.000 0.892 300 D CB -0.274 40.397 40.800 -0.215 0.000 0.909 300 D HN 0.737 nan 8.370 nan 0.000 0.449 301 H N -1.854 117.209 119.070 -0.012 0.000 2.916 301 H HA 0.359 4.915 4.556 -0.000 0.000 0.262 301 H C 0.157 175.457 175.328 -0.047 0.000 1.178 301 H CA -0.464 55.564 56.048 -0.033 0.000 1.090 301 H CB 0.592 30.304 29.762 -0.084 0.000 1.657 301 H HN 0.027 nan 8.280 nan 0.000 0.601 302 I N 1.660 122.235 120.570 0.008 0.000 2.692 302 I HA -0.058 4.112 4.170 -0.000 0.000 0.284 302 I C -0.070 175.949 176.117 -0.164 0.000 1.159 302 I CA -0.349 60.871 61.300 -0.133 0.000 1.423 302 I CB 0.663 38.495 38.000 -0.280 0.000 1.380 302 I HN 0.090 nan 8.210 nan 0.000 0.580 303 L N 7.345 128.450 121.223 -0.196 0.000 2.276 303 L HA 0.446 4.786 4.340 -0.000 0.000 0.286 303 L C -1.149 175.576 176.870 -0.242 0.000 1.061 303 L CA 0.376 55.164 54.840 -0.087 0.000 0.807 303 L CB 0.453 42.520 42.059 0.014 0.000 1.177 303 L HN 0.215 nan 8.230 nan 0.000 0.429 304 F N 5.874 125.848 119.950 0.040 0.000 2.444 304 F HA 0.535 5.062 4.527 0.000 0.000 0.342 304 F C 0.060 175.875 175.800 0.026 0.000 1.121 304 F CA -0.393 57.621 58.000 0.023 0.000 0.997 304 F CB 1.404 40.395 39.000 -0.015 0.000 1.130 304 F HN 0.267 nan 8.300 nan 0.000 0.454 305 I N 3.908 124.588 120.570 0.182 0.000 2.464 305 I HA 0.429 4.599 4.170 -0.000 0.000 0.277 305 I C -0.157 175.867 176.117 -0.154 0.000 1.040 305 I CA -0.584 60.772 61.300 0.093 0.000 1.153 305 I CB 0.982 39.118 38.000 0.226 0.000 1.274 305 I HN 0.639 nan 8.210 nan 0.000 0.469 306 A N 4.743 127.502 122.820 -0.102 0.000 2.322 306 A HA 0.768 5.088 4.320 -0.000 0.000 0.269 306 A C 0.141 177.603 177.584 -0.202 0.000 1.094 306 A CA -0.284 51.639 52.037 -0.190 0.000 0.807 306 A CB 0.735 19.710 19.000 -0.041 0.000 1.047 306 A HN 0.702 nan 8.150 nan 0.000 0.487 307 S N 0.244 115.804 115.700 -0.233 0.000 2.547 307 S HA 0.802 5.272 4.470 -0.000 0.000 0.281 307 S C -0.424 174.202 174.600 0.042 0.000 1.118 307 S CA -0.023 58.156 58.200 -0.036 0.000 0.947 307 S CB 1.514 64.723 63.200 0.014 0.000 1.053 307 S HN 1.888 nan 8.310 nan 0.000 0.482 308 G N 0.319 109.219 108.800 0.166 0.000 2.719 308 G HA2 0.676 4.636 3.960 -0.000 0.000 0.298 308 G HA3 0.676 4.636 3.960 -0.000 0.000 0.298 308 G C 0.510 175.439 174.900 0.048 0.000 1.411 308 G CA -0.335 44.707 45.100 -0.097 0.000 0.991 308 G HN 1.102 nan 8.290 nan 0.000 0.509 309 A N 1.425 124.169 122.820 -0.126 0.000 1.873 309 A HA 0.277 4.597 4.320 -0.000 0.000 0.215 309 A C 1.346 179.018 177.584 0.146 0.000 1.186 309 A CA 1.542 53.587 52.037 0.013 0.000 0.616 309 A CB -0.772 18.203 19.000 -0.042 0.000 0.823 309 A HN 1.468 nan 8.150 nan 0.000 0.442 310 F N -1.522 118.438 119.950 0.017 0.000 3.084 310 F HA -0.304 4.223 4.527 -0.000 0.000 0.286 310 F C 1.571 177.377 175.800 0.010 0.000 0.855 310 F CA 0.820 58.826 58.000 0.011 0.000 1.091 310 F CB -1.857 37.149 39.000 0.009 0.000 1.177 310 F HN 0.289 nan 8.300 nan 0.000 0.542 311 Q N -0.097 119.754 119.800 0.086 0.000 2.020 311 Q HA -0.148 4.192 4.340 -0.000 0.000 0.202 311 Q C 2.470 178.501 176.000 0.052 0.000 0.982 311 Q CA 1.547 57.387 55.803 0.062 0.000 0.838 311 Q CB -0.151 28.601 28.738 0.025 0.000 0.899 311 Q HN 0.496 nan 8.270 nan 0.000 0.423 312 I N -0.249 120.334 120.570 0.022 0.000 2.406 312 I HA -0.034 4.136 4.170 -0.000 0.000 0.249 312 I C 0.933 177.079 176.117 0.049 0.000 1.122 312 I CA 0.517 61.829 61.300 0.020 0.000 1.431 312 I CB -0.605 37.392 38.000 -0.005 0.000 1.087 312 I HN -0.062 nan 8.210 nan 0.000 0.424 313 A N 0.384 123.252 122.820 0.080 0.000 2.423 313 A HA 0.631 4.951 4.320 -0.000 0.000 0.304 313 A C -0.263 177.542 177.584 0.368 0.000 1.104 313 A CA -0.588 51.539 52.037 0.150 0.000 0.757 313 A CB 1.615 20.672 19.000 0.095 0.000 1.313 313 A HN 0.075 nan 8.150 nan 0.000 0.423 314 K N 0.981 121.560 120.400 0.299 0.000 2.259 314 K HA 0.450 4.770 4.320 -0.000 0.000 0.249 314 K C -2.200 174.432 176.600 0.053 0.000 0.942 314 K CA -1.895 54.500 56.287 0.181 0.000 0.816 314 K CB 2.004 34.535 32.500 0.051 0.000 1.155 314 K HN 0.255 nan 8.250 nan 0.000 0.428 315 P HA -0.193 nan 4.420 nan 0.000 0.223 315 P C 0.698 177.930 177.300 -0.113 0.000 1.144 315 P CA 1.161 64.028 63.100 -0.387 0.000 0.783 315 P CB 0.195 31.535 31.700 -0.600 0.000 0.771 316 S N -2.151 113.504 115.700 -0.076 0.000 2.561 316 S HA -0.058 4.412 4.470 -0.000 0.000 0.225 316 S C 1.424 176.024 174.600 0.000 0.000 0.977 316 S CA 0.692 58.871 58.200 -0.036 0.000 0.926 316 S CB -0.715 62.465 63.200 -0.033 0.000 0.769 316 S HN 0.097 nan 8.310 nan 0.000 0.533 317 D N 0.720 121.140 120.400 0.034 0.000 2.333 317 D HA 0.202 4.842 4.640 -0.000 0.000 0.208 317 D C 0.467 176.795 176.300 0.047 0.000 0.984 317 D CA 0.006 54.035 54.000 0.048 0.000 0.873 317 D CB -0.177 40.668 40.800 0.076 0.000 0.935 317 D HN 0.297 nan 8.370 nan 0.000 0.521 318 L N 1.152 122.408 121.223 0.056 0.000 2.492 318 L HA 0.007 4.347 4.340 -0.000 0.000 0.280 318 L C 0.318 177.194 176.870 0.009 0.000 1.240 318 L CA -0.234 54.633 54.840 0.045 0.000 0.831 318 L CB 0.225 42.311 42.059 0.044 0.000 1.100 318 L HN -0.122 nan 8.230 nan 0.000 0.505 319 I N 5.416 125.984 120.570 -0.003 0.000 2.710 319 I HA 0.052 4.222 4.170 -0.000 0.000 0.286 319 I C -1.349 174.754 176.117 -0.024 0.000 1.181 319 I CA -1.230 60.060 61.300 -0.017 0.000 1.430 319 I CB 0.604 38.587 38.000 -0.028 0.000 1.367 319 I HN 0.583 nan 8.210 nan 0.000 0.577 320 P HA -0.227 nan 4.420 nan 0.000 0.217 320 P C 1.074 178.354 177.300 -0.034 0.000 1.158 320 P CA 1.547 64.630 63.100 -0.027 0.000 0.887 320 P CB 0.216 31.902 31.700 -0.024 0.000 0.792 321 E N -1.314 118.862 120.200 -0.040 0.000 2.160 321 E HA -0.163 4.187 4.350 -0.000 0.000 0.195 321 E C 1.811 178.375 176.600 -0.060 0.000 0.991 321 E CA 0.831 57.202 56.400 -0.049 0.000 0.810 321 E CB -1.027 28.640 29.700 -0.056 0.000 0.742 321 E HN 0.129 nan 8.360 nan 0.000 0.466 322 L N 0.608 121.794 121.223 -0.061 0.000 2.068 322 L HA -0.091 4.249 4.340 -0.000 0.000 0.204 322 L C 1.968 178.804 176.870 -0.056 0.000 1.076 322 L CA 1.666 56.463 54.840 -0.071 0.000 0.753 322 L CB -0.546 41.475 42.059 -0.064 0.000 0.910 322 L HN 0.101 nan 8.230 nan 0.000 0.439 323 Q N -0.870 118.904 119.800 -0.043 0.000 2.112 323 Q HA -0.211 4.129 4.340 -0.000 0.000 0.206 323 Q C 2.033 178.009 176.000 -0.040 0.000 0.987 323 Q CA 1.563 57.341 55.803 -0.041 0.000 0.858 323 Q CB -0.612 28.103 28.738 -0.038 0.000 0.905 323 Q HN 0.669 nan 8.270 nan 0.000 0.420 324 G N 0.515 109.291 108.800 -0.039 0.000 2.442 324 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.219 324 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.219 324 G C 1.392 176.272 174.900 -0.035 0.000 1.141 324 G CA 0.446 45.525 45.100 -0.034 0.000 0.763 324 G HN 0.091 nan 8.290 nan 0.000 0.554 325 R N -0.778 119.693 120.500 -0.048 0.000 2.391 325 R HA 0.357 4.697 4.340 -0.000 0.000 0.249 325 R C -0.188 176.091 176.300 -0.035 0.000 0.957 325 R CA -0.140 55.930 56.100 -0.050 0.000 1.093 325 R CB -0.086 30.162 30.300 -0.087 0.000 1.156 325 R HN 0.184 nan 8.270 nan 0.000 0.526 326 L N 0.914 122.120 121.223 -0.027 0.000 2.913 326 L HA 0.311 4.651 4.340 -0.000 0.000 0.283 326 L C -1.735 175.129 176.870 -0.011 0.000 1.336 326 L CA -1.591 53.242 54.840 -0.013 0.000 0.815 326 L CB 1.628 43.673 42.059 -0.024 0.000 1.188 326 L HN -0.044 nan 8.230 nan 0.000 0.551 327 P HA -0.168 nan 4.420 nan 0.000 0.219 327 P C 0.516 177.817 177.300 0.001 0.000 1.144 327 P CA 1.326 64.425 63.100 -0.002 0.000 0.806 327 P CB 0.732 32.437 31.700 0.008 0.000 0.771 328 I N 0.442 121.017 120.570 0.009 0.000 2.378 328 I HA 0.289 4.459 4.170 -0.000 0.000 0.291 328 I C 0.522 176.640 176.117 0.002 0.000 0.992 328 I CA -0.941 60.367 61.300 0.012 0.000 1.154 328 I CB 1.520 39.538 38.000 0.031 0.000 1.315 328 I HN -0.273 nan 8.210 nan 0.000 0.448 329 R N 5.151 125.646 120.500 -0.008 0.000 2.637 329 R HA 0.785 5.125 4.340 -0.000 0.000 0.291 329 R C -1.240 175.058 176.300 -0.003 0.000 0.963 329 R CA -0.946 55.140 56.100 -0.023 0.000 0.901 329 R CB 2.445 32.712 30.300 -0.054 0.000 1.160 329 R HN 0.409 nan 8.270 nan 0.000 0.457 330 V N 0.979 120.898 119.914 0.007 0.000 2.969 330 V HA 0.335 4.455 4.120 -0.000 0.000 0.304 330 V C -1.117 174.999 176.094 0.036 0.000 1.192 330 V CA -0.665 61.650 62.300 0.026 0.000 0.962 330 V CB 2.555 34.405 31.823 0.044 0.000 1.045 330 V HN 0.853 nan 8.190 nan 0.000 0.428 331 E N 3.824 124.046 120.200 0.037 0.000 2.207 331 E HA 0.729 5.079 4.350 -0.000 0.000 0.270 331 E C -1.856 174.780 176.600 0.059 0.000 0.927 331 E CA -0.734 55.695 56.400 0.048 0.000 0.799 331 E CB 1.922 31.643 29.700 0.035 0.000 1.172 331 E HN 0.574 nan 8.360 nan 0.000 0.404 332 L N 2.788 124.054 121.223 0.072 0.000 2.362 332 L HA 0.362 4.702 4.340 -0.000 0.000 0.271 332 L C -0.450 176.458 176.870 0.065 0.000 1.002 332 L CA -0.655 54.227 54.840 0.072 0.000 0.818 332 L CB 1.827 43.939 42.059 0.089 0.000 1.298 332 L HN 0.546 nan 8.230 nan 0.000 0.420 333 Q N 0.998 120.831 119.800 0.055 0.000 2.212 333 Q HA 0.760 5.100 4.340 -0.000 0.000 0.238 333 Q C -0.238 175.792 176.000 0.050 0.000 0.955 333 Q CA -0.384 55.448 55.803 0.047 0.000 0.906 333 Q CB 1.399 30.158 28.738 0.035 0.000 1.215 333 Q HN 0.721 nan 8.270 nan 0.000 0.478 334 A N 1.209 124.054 122.820 0.042 0.000 2.386 334 A HA 0.397 4.717 4.320 -0.000 0.000 0.248 334 A C -0.647 176.950 177.584 0.021 0.000 1.082 334 A CA -0.342 51.718 52.037 0.038 0.000 0.789 334 A CB -0.009 19.007 19.000 0.027 0.000 1.025 334 A HN 0.655 nan 8.150 nan 0.000 0.490 335 L N 1.448 122.678 121.223 0.013 0.000 2.350 335 L HA 0.407 4.747 4.340 -0.000 0.000 0.275 335 L C 1.101 177.841 176.870 -0.216 0.000 1.099 335 L CA -0.447 54.360 54.840 -0.055 0.000 0.808 335 L CB 1.227 43.322 42.059 0.059 0.000 1.149 335 L HN 0.908 nan 8.230 nan 0.000 0.442 336 T N -2.512 111.920 114.554 -0.204 0.000 2.927 336 T HA 0.199 4.549 4.350 -0.000 0.000 0.281 336 T C 1.110 175.583 174.700 -0.380 0.000 0.998 336 T CA -0.573 61.399 62.100 -0.214 0.000 1.019 336 T CB 1.470 70.265 68.868 -0.122 0.000 1.061 336 T HN 0.621 nan 8.240 nan 0.000 0.518 337 T N 1.213 115.553 114.554 -0.358 0.000 2.699 337 T HA -0.186 4.164 4.350 -0.000 0.000 0.268 337 T C 2.192 176.822 174.700 -0.117 0.000 1.036 337 T CA 1.834 63.761 62.100 -0.289 0.000 1.147 337 T CB -0.691 67.966 68.868 -0.351 0.000 0.862 337 T HN 0.738 nan 8.240 nan 0.000 0.446 338 S N 0.986 116.613 115.700 -0.122 0.000 2.359 338 S HA -0.207 4.263 4.470 -0.000 0.000 0.224 338 S C 1.828 176.425 174.600 -0.004 0.000 1.035 338 S CA 1.597 59.765 58.200 -0.053 0.000 1.018 338 S CB -0.687 62.477 63.200 -0.061 0.000 0.876 338 S HN 0.376 nan 8.310 nan 0.000 0.448 339 D N 0.516 120.900 120.400 -0.027 0.000 2.116 339 D HA -0.100 4.540 4.640 -0.000 0.000 0.193 339 D C 1.729 178.139 176.300 0.183 0.000 0.998 339 D CA 1.107 55.132 54.000 0.041 0.000 0.836 339 D CB -0.506 40.296 40.800 0.003 0.000 0.951 339 D HN 0.377 nan 8.370 nan 0.000 0.449 340 F N 1.550 121.509 119.950 0.014 0.000 2.069 340 F HA -0.136 4.391 4.527 -0.000 0.000 0.298 340 F C 2.423 178.206 175.800 -0.028 0.000 1.113 340 F CA 0.900 58.899 58.000 -0.001 0.000 1.214 340 F CB -1.156 37.858 39.000 0.024 0.000 0.978 340 F HN 0.105 nan 8.300 nan 0.000 0.474 341 E N -0.132 120.176 120.200 0.182 0.000 2.114 341 E HA -0.265 4.085 4.350 -0.000 0.000 0.199 341 E C 2.246 178.867 176.600 0.035 0.000 1.008 341 E CA 1.687 58.128 56.400 0.069 0.000 0.810 341 E CB -0.295 29.427 29.700 0.037 0.000 0.739 341 E HN 0.437 nan 8.360 nan 0.000 0.456 342 R N 0.425 120.954 120.500 0.048 0.000 2.075 342 R HA -0.091 4.249 4.340 -0.000 0.000 0.232 342 R C 2.519 178.831 176.300 0.020 0.000 1.126 342 R CA 1.193 57.309 56.100 0.026 0.000 0.963 342 R CB -0.448 29.869 30.300 0.028 0.000 0.858 342 R HN 0.197 nan 8.270 nan 0.000 0.435 343 I N 0.882 121.480 120.570 0.046 0.000 2.151 343 I HA -0.314 3.856 4.170 -0.000 0.000 0.243 343 I C 2.029 178.129 176.117 -0.028 0.000 1.080 343 I CA 1.063 62.376 61.300 0.022 0.000 1.339 343 I CB -0.361 37.661 38.000 0.037 0.000 1.039 343 I HN 0.101 nan 8.210 nan 0.000 0.409 344 L N 0.482 121.667 121.223 -0.063 0.000 2.089 344 L HA -0.245 4.095 4.340 -0.000 0.000 0.213 344 L C 2.536 179.337 176.870 -0.116 0.000 1.079 344 L CA 2.707 57.471 54.840 -0.126 0.000 0.758 344 L CB -1.618 40.341 42.059 -0.167 0.000 0.891 344 L HN 0.564 nan 8.230 nan 0.000 0.433 345 T N -6.739 107.772 114.554 -0.071 0.000 3.125 345 T HA 0.071 4.420 4.350 -0.000 0.000 0.252 345 T C 1.580 176.264 174.700 -0.028 0.000 0.981 345 T CA 0.091 62.160 62.100 -0.052 0.000 1.069 345 T CB -0.078 68.765 68.868 -0.042 0.000 1.091 345 T HN 0.186 nan 8.240 nan 0.000 0.460 346 E N 2.173 122.360 120.200 -0.022 0.000 2.070 346 E HA -0.002 4.348 4.350 -0.000 0.000 0.197 346 E C -1.536 175.041 176.600 -0.038 0.000 1.004 346 E CA 0.716 57.102 56.400 -0.024 0.000 0.805 346 E CB -1.483 28.207 29.700 -0.017 0.000 0.744 346 E HN 0.445 nan 8.360 nan 0.000 0.451 347 P HA -0.097 nan 4.420 nan 0.000 0.264 347 P C -0.162 177.094 177.300 -0.074 0.000 1.179 347 P CA 0.507 63.571 63.100 -0.060 0.000 0.763 347 P CB 0.327 32.023 31.700 -0.007 0.000 0.806 348 N N 2.062 120.675 118.700 -0.145 0.000 2.520 348 N HA -0.062 4.678 4.740 -0.000 0.000 0.185 348 N C 0.677 176.164 175.510 -0.039 0.000 1.068 348 N CA 1.011 53.999 53.050 -0.103 0.000 0.911 348 N CB -0.353 38.046 38.487 -0.146 0.000 0.961 348 N HN 0.324 nan 8.380 nan 0.000 0.446 349 A N -0.124 122.693 122.820 -0.005 0.000 2.643 349 A HA 0.380 4.700 4.320 -0.000 0.000 0.295 349 A C 0.458 178.064 177.584 0.038 0.000 1.065 349 A CA -0.363 51.694 52.037 0.033 0.000 0.986 349 A CB -0.608 18.435 19.000 0.072 0.000 1.212 349 A HN 0.327 nan 8.150 nan 0.000 0.516 350 S N 0.232 115.945 115.700 0.021 0.000 2.527 350 S HA 0.014 4.484 4.470 -0.000 0.000 0.274 350 S C 1.502 176.123 174.600 0.035 0.000 1.349 350 S CA 0.365 58.577 58.200 0.020 0.000 1.011 350 S CB -0.177 63.018 63.200 -0.009 0.000 0.837 350 S HN 1.044 nan 8.310 nan 0.000 0.524 351 I N -1.413 119.182 120.570 0.042 0.000 2.226 351 I HA -0.126 4.044 4.170 -0.000 0.000 0.245 351 I C 2.296 178.462 176.117 0.081 0.000 1.100 351 I CA 2.034 63.383 61.300 0.081 0.000 1.374 351 I CB -1.601 36.469 38.000 0.117 0.000 1.057 351 I HN 0.687 nan 8.210 nan 0.000 0.413 352 T N 1.400 115.938 114.554 -0.026 0.000 2.720 352 T HA -0.100 4.250 4.350 -0.000 0.000 0.268 352 T C 2.002 176.769 174.700 0.113 0.000 1.037 352 T CA 1.844 63.899 62.100 -0.075 0.000 1.144 352 T CB -0.268 68.418 68.868 -0.303 0.000 0.864 352 T HN 0.275 nan 8.240 nan 0.000 0.444 353 V N 1.215 121.172 119.914 0.072 0.000 2.358 353 V HA -0.174 3.946 4.120 -0.000 0.000 0.246 353 V C 2.570 178.717 176.094 0.089 0.000 1.047 353 V CA 1.625 63.974 62.300 0.082 0.000 1.035 353 V CB -0.578 31.271 31.823 0.043 0.000 0.658 353 V HN 0.542 nan 8.190 nan 0.000 0.452 354 Q N -1.283 118.564 119.800 0.078 0.000 2.050 354 Q HA -0.244 4.096 4.340 -0.000 0.000 0.202 354 Q C 2.232 178.251 176.000 0.032 0.000 0.980 354 Q CA 2.190 58.018 55.803 0.040 0.000 0.840 354 Q CB -0.306 28.447 28.738 0.026 0.000 0.898 354 Q HN 0.683 nan 8.270 nan 0.000 0.424 355 Y N 1.377 121.715 120.300 0.064 0.000 2.145 355 Y HA -0.281 4.269 4.550 -0.000 0.000 0.286 355 Y C 2.500 178.456 175.900 0.092 0.000 1.145 355 Y CA 1.872 60.028 58.100 0.093 0.000 1.148 355 Y CB -0.014 38.537 38.460 0.152 0.000 0.981 355 Y HN -0.015 nan 8.280 nan 0.000 0.507 356 K N -0.138 120.432 120.400 0.283 0.000 2.032 356 K HA -0.216 4.104 4.320 -0.000 0.000 0.209 356 K C 2.221 178.866 176.600 0.076 0.000 1.048 356 K CA 1.470 57.861 56.287 0.173 0.000 0.927 356 K CB -0.427 32.170 32.500 0.160 0.000 0.712 356 K HN 0.270 nan 8.250 nan 0.000 0.441 357 A N 1.224 124.073 122.820 0.049 0.000 1.858 357 A HA -0.151 4.169 4.320 -0.000 0.000 0.216 357 A C 2.199 179.770 177.584 -0.022 0.000 1.190 357 A CA 1.608 53.650 52.037 0.008 0.000 0.617 357 A CB -0.876 18.125 19.000 0.001 0.000 0.827 357 A HN 0.368 nan 8.150 nan 0.000 0.443 358 L N -1.064 120.122 121.223 -0.062 0.000 2.043 358 L HA -0.269 4.071 4.340 -0.000 0.000 0.212 358 L C 2.856 179.682 176.870 -0.074 0.000 1.075 358 L CA 1.505 56.279 54.840 -0.110 0.000 0.752 358 L CB -0.398 41.511 42.059 -0.249 0.000 0.891 358 L HN 0.396 nan 8.230 nan 0.000 0.432 359 M N -1.170 118.409 119.600 -0.035 0.000 2.175 359 M HA -0.124 4.356 4.480 -0.000 0.000 0.264 359 M C 2.560 178.857 176.300 -0.006 0.000 1.063 359 M CA 1.732 57.034 55.300 0.003 0.000 1.119 359 M CB -1.305 31.330 32.600 0.058 0.000 1.377 359 M HN 0.287 nan 8.290 nan 0.000 0.415 360 A N -0.089 122.729 122.820 -0.004 0.000 1.917 360 A HA -0.194 4.126 4.320 -0.000 0.000 0.219 360 A C 2.315 179.890 177.584 -0.015 0.000 1.182 360 A CA 2.464 54.495 52.037 -0.008 0.000 0.633 360 A CB -1.318 17.679 19.000 -0.005 0.000 0.819 360 A HN 0.450 nan 8.150 nan 0.000 0.448 361 T N -0.767 113.774 114.554 -0.021 0.000 2.680 361 T HA -0.211 4.139 4.350 -0.000 0.000 0.268 361 T C 1.598 176.284 174.700 -0.024 0.000 1.033 361 T CA 2.132 64.217 62.100 -0.025 0.000 1.152 361 T CB -0.222 68.625 68.868 -0.035 0.000 0.859 361 T HN 0.608 nan 8.240 nan 0.000 0.452 362 E N -0.271 119.914 120.200 -0.024 0.000 2.403 362 E HA 0.310 4.660 4.350 -0.000 0.000 0.187 362 E C 1.082 177.671 176.600 -0.019 0.000 1.073 362 E CA 0.361 56.747 56.400 -0.023 0.000 0.888 362 E CB -0.512 29.174 29.700 -0.024 0.000 1.035 362 E HN 0.470 nan 8.360 nan 0.000 0.471 363 G N 0.086 108.876 108.800 -0.016 0.000 2.249 363 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.273 363 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.273 363 G C -0.096 174.795 174.900 -0.014 0.000 1.036 363 G CA 0.504 45.596 45.100 -0.015 0.000 0.824 363 G HN 0.194 nan 8.290 nan 0.000 0.504 364 V N -0.235 119.671 119.914 -0.014 0.000 2.540 364 V HA 0.553 4.673 4.120 -0.000 0.000 0.302 364 V C 0.047 176.127 176.094 -0.023 0.000 1.035 364 V CA -1.148 61.142 62.300 -0.017 0.000 0.873 364 V CB 2.048 33.863 31.823 -0.013 0.000 0.992 364 V HN 0.352 nan 8.190 nan 0.000 0.428 365 N N 4.167 122.847 118.700 -0.034 0.000 2.437 365 N HA 0.477 5.217 4.740 -0.000 0.000 0.259 365 N C -0.889 174.573 175.510 -0.079 0.000 0.983 365 N CA -0.380 52.645 53.050 -0.043 0.000 0.937 365 N CB 0.593 39.058 38.487 -0.038 0.000 1.122 365 N HN 0.494 nan 8.380 nan 0.000 0.499 366 I N 1.983 122.498 120.570 -0.092 0.000 2.498 366 I HA 0.427 4.597 4.170 -0.000 0.000 0.301 366 I C -0.056 175.928 176.117 -0.221 0.000 0.984 366 I CA -0.492 60.688 61.300 -0.199 0.000 1.204 366 I CB 1.564 39.442 38.000 -0.203 0.000 1.362 366 I HN 0.456 nan 8.210 nan 0.000 0.471 367 E N 4.837 124.822 120.200 -0.358 0.000 2.275 367 E HA 0.404 4.754 4.350 -0.000 0.000 0.270 367 E C -1.557 174.790 176.600 -0.422 0.000 0.882 367 E CA -0.474 55.770 56.400 -0.262 0.000 0.758 367 E CB 2.348 31.960 29.700 -0.146 0.000 1.195 367 E HN 0.229 nan 8.360 nan 0.000 0.419 368 F N 1.046 120.963 119.950 -0.055 0.000 2.385 368 F HA 0.232 4.759 4.527 -0.000 0.000 0.360 368 F C 1.237 177.014 175.800 -0.039 0.000 1.122 368 F CA -0.308 57.656 58.000 -0.060 0.000 1.090 368 F CB 1.586 40.554 39.000 -0.053 0.000 1.150 368 F HN 0.075 nan 8.300 nan 0.000 0.472 369 T N 2.815 117.436 114.554 0.111 0.000 2.898 369 T HA -0.014 4.336 4.350 -0.000 0.000 0.301 369 T C 0.988 175.743 174.700 0.091 0.000 1.049 369 T CA -0.354 61.789 62.100 0.072 0.000 1.095 369 T CB 0.597 69.489 68.868 0.040 0.000 0.976 369 T HN 0.533 nan 8.240 nan 0.000 0.539 370 D N 1.551 121.986 120.400 0.057 0.000 2.097 370 D HA -0.068 4.572 4.640 -0.000 0.000 0.195 370 D C 2.235 178.561 176.300 0.044 0.000 0.989 370 D CA 1.210 55.238 54.000 0.045 0.000 0.827 370 D CB -0.333 40.483 40.800 0.027 0.000 0.966 370 D HN 0.412 nan 8.370 nan 0.000 0.456 371 S N 0.315 116.040 115.700 0.041 0.000 2.419 371 S HA -0.083 4.387 4.470 -0.000 0.000 0.233 371 S C 2.051 176.685 174.600 0.057 0.000 1.016 371 S CA 1.069 59.293 58.200 0.039 0.000 0.974 371 S CB -0.477 62.744 63.200 0.035 0.000 0.786 371 S HN 0.424 nan 8.310 nan 0.000 0.492 372 G N 2.212 111.060 108.800 0.080 0.000 2.404 372 G HA2 -0.115 3.845 3.960 -0.000 0.000 0.215 372 G HA3 -0.115 3.845 3.960 -0.000 0.000 0.215 372 G C 1.294 176.255 174.900 0.102 0.000 1.174 372 G CA 0.566 45.735 45.100 0.116 0.000 0.780 372 G HN 0.396 nan 8.290 nan 0.000 0.537 373 I N 1.861 122.479 120.570 0.079 0.000 2.127 373 I HA -0.192 3.978 4.170 -0.000 0.000 0.241 373 I C 2.719 178.844 176.117 0.013 0.000 1.075 373 I CA 1.912 63.214 61.300 0.003 0.000 1.334 373 I CB -0.951 37.040 38.000 -0.014 0.000 1.040 373 I HN 0.366 nan 8.210 nan 0.000 0.405 374 K N 1.356 121.772 120.400 0.026 0.000 2.044 374 K HA -0.263 4.057 4.320 -0.000 0.000 0.210 374 K C 2.326 178.947 176.600 0.036 0.000 1.049 374 K CA 1.950 58.251 56.287 0.024 0.000 0.927 374 K CB -0.257 32.251 32.500 0.013 0.000 0.713 374 K HN 0.002 nan 8.250 nan 0.000 0.443 375 R N 0.859 121.386 120.500 0.045 0.000 2.081 375 R HA 0.028 4.368 4.340 -0.000 0.000 0.235 375 R C 2.248 178.588 176.300 0.066 0.000 1.131 375 R CA 1.659 57.794 56.100 0.058 0.000 0.960 375 R CB -0.339 30.003 30.300 0.071 0.000 0.856 375 R HN 0.364 nan 8.270 nan 0.000 0.436 376 I N -0.186 120.415 120.570 0.052 0.000 2.142 376 I HA -0.288 3.882 4.170 -0.000 0.000 0.240 376 I C 2.331 178.477 176.117 0.048 0.000 1.078 376 I CA 1.399 62.717 61.300 0.030 0.000 1.343 376 I CB -0.545 37.435 38.000 -0.034 0.000 1.046 376 I HN 0.283 nan 8.210 nan 0.000 0.405 377 A N 0.713 123.573 122.820 0.066 0.000 1.883 377 A HA -0.258 4.062 4.320 -0.000 0.000 0.217 377 A C 2.194 179.935 177.584 0.262 0.000 1.186 377 A CA 1.958 54.101 52.037 0.176 0.000 0.624 377 A CB -0.737 18.372 19.000 0.181 0.000 0.822 377 A HN 0.482 nan 8.150 nan 0.000 0.444 378 E N -0.211 120.082 120.200 0.156 0.000 2.058 378 E HA -0.178 4.172 4.350 -0.000 0.000 0.194 378 E C 2.375 179.121 176.600 0.243 0.000 0.997 378 E CA 0.989 57.482 56.400 0.155 0.000 0.801 378 E CB -0.409 29.326 29.700 0.059 0.000 0.746 378 E HN 0.624 nan 8.360 nan 0.000 0.450 379 A N 1.978 124.901 122.820 0.172 0.000 1.859 379 A HA -0.272 4.048 4.320 -0.000 0.000 0.218 379 A C 2.520 180.217 177.584 0.188 0.000 1.209 379 A CA 2.421 54.551 52.037 0.155 0.000 0.639 379 A CB -1.142 17.919 19.000 0.102 0.000 0.835 379 A HN 0.329 nan 8.150 nan 0.000 0.450 380 A N -1.983 120.939 122.820 0.170 0.000 1.927 380 A HA -0.262 4.058 4.320 -0.000 0.000 0.220 380 A C 2.050 179.830 177.584 0.327 0.000 1.185 380 A CA 1.921 54.048 52.037 0.150 0.000 0.639 380 A CB -1.083 17.903 19.000 -0.024 0.000 0.820 380 A HN 0.908 nan 8.150 nan 0.000 0.451 381 W N 0.095 121.569 121.300 0.290 0.000 2.355 381 W HA -0.200 4.460 4.660 0.000 0.000 0.309 381 W C 2.420 179.003 176.519 0.107 0.000 1.206 381 W CA 2.051 59.527 57.345 0.219 0.000 1.284 381 W CB -0.176 29.339 29.460 0.092 0.000 1.145 381 W HN 0.399 nan 8.180 nan 0.000 0.502 382 Q N 0.408 120.522 119.800 0.524 0.000 2.061 382 Q HA -0.205 4.135 4.340 -0.000 0.000 0.204 382 Q C 2.035 178.086 176.000 0.085 0.000 0.984 382 Q CA 2.787 58.797 55.803 0.345 0.000 0.846 382 Q CB -1.030 27.878 28.738 0.284 0.000 0.902 382 Q HN 0.254 nan 8.270 nan 0.000 0.421 383 V N 0.863 120.825 119.914 0.080 0.000 2.287 383 V HA -0.303 3.817 4.120 -0.000 0.000 0.248 383 V C 1.933 177.998 176.094 -0.049 0.000 1.053 383 V CA 2.201 64.513 62.300 0.021 0.000 1.027 383 V CB -0.773 31.071 31.823 0.034 0.000 0.646 383 V HN 0.494 nan 8.190 nan 0.000 0.447 384 N N -0.720 117.935 118.700 -0.075 0.000 2.205 384 N HA -0.231 4.509 4.740 -0.000 0.000 0.186 384 N C 1.955 177.303 175.510 -0.270 0.000 1.015 384 N CA 1.321 54.284 53.050 -0.145 0.000 0.862 384 N CB -0.016 38.400 38.487 -0.118 0.000 0.986 384 N HN 0.592 nan 8.380 nan 0.000 0.429 385 E N 0.143 120.089 120.200 -0.422 0.000 2.140 385 E HA -0.071 4.279 4.350 -0.000 0.000 0.191 385 E C 1.753 178.224 176.600 -0.215 0.000 0.973 385 E CA 0.801 56.923 56.400 -0.464 0.000 0.829 385 E CB 0.206 29.396 29.700 -0.850 0.000 0.781 385 E HN 0.364 nan 8.360 nan 0.000 0.466 386 S N -0.257 115.364 115.700 -0.131 0.000 2.406 386 S HA -0.093 4.377 4.470 -0.000 0.000 0.228 386 S C 1.848 176.420 174.600 -0.046 0.000 1.020 386 S CA 1.300 59.468 58.200 -0.052 0.000 0.965 386 S CB -0.172 63.025 63.200 -0.005 0.000 0.798 386 S HN 0.361 nan 8.310 nan 0.000 0.488 387 T N -0.226 114.294 114.554 -0.057 0.000 2.818 387 T HA 0.409 4.759 4.350 -0.000 0.000 0.177 387 T C -0.303 174.361 174.700 -0.060 0.000 0.760 387 T CA -0.511 61.562 62.100 -0.045 0.000 1.490 387 T CB -0.052 68.797 68.868 -0.031 0.000 2.555 387 T HN 0.284 nan 8.240 nan 0.000 0.410 388 E N 1.298 121.462 120.200 -0.061 0.000 2.234 388 E HA 0.377 4.727 4.350 -0.000 0.000 0.266 388 E C -1.436 175.126 176.600 -0.064 0.000 0.877 388 E CA -0.525 55.839 56.400 -0.060 0.000 0.758 388 E CB 2.157 31.828 29.700 -0.048 0.000 1.170 388 E HN 0.511 nan 8.360 nan 0.000 0.415 389 N N 3.599 122.256 118.700 -0.073 0.000 2.401 389 N HA 0.122 4.862 4.740 -0.000 0.000 0.255 389 N C 0.458 175.956 175.510 -0.019 0.000 1.110 389 N CA -0.048 52.963 53.050 -0.065 0.000 0.949 389 N CB 0.350 38.782 38.487 -0.091 0.000 1.110 389 N HN 0.524 nan 8.380 nan 0.000 0.490 390 I N 1.265 121.836 120.570 0.002 0.000 3.936 390 I HA 0.500 4.670 4.170 -0.000 0.000 0.330 390 I C 0.840 176.986 176.117 0.048 0.000 1.509 390 I CA -0.530 60.781 61.300 0.018 0.000 1.126 390 I CB -0.090 37.914 38.000 0.006 0.000 1.115 390 I HN 0.617 nan 8.210 nan 0.000 0.424 391 G N 1.834 110.691 108.800 0.095 0.000 2.645 391 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.246 391 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.246 391 G C 0.830 175.787 174.900 0.096 0.000 1.322 391 G CA 0.359 45.565 45.100 0.176 0.000 0.898 391 G HN 0.773 nan 8.290 nan 0.000 0.573 392 A N -0.614 122.243 122.820 0.063 0.000 2.042 392 A HA -0.156 4.164 4.320 -0.000 0.000 0.222 392 A C 2.461 179.825 177.584 -0.366 0.000 1.167 392 A CA 2.432 54.306 52.037 -0.271 0.000 0.649 392 A CB -0.473 18.472 19.000 -0.091 0.000 0.809 392 A HN 0.763 nan 8.150 nan 0.000 0.457 393 R N -1.141 119.298 120.500 -0.101 0.000 2.119 393 R HA -0.228 4.112 4.340 -0.000 0.000 0.246 393 R C 2.360 178.591 176.300 -0.116 0.000 1.146 393 R CA 1.772 57.897 56.100 0.042 0.000 0.962 393 R CB -0.365 29.988 30.300 0.088 0.000 0.863 393 R HN 0.550 nan 8.270 nan 0.000 0.442 394 R N 1.194 121.591 120.500 -0.171 0.000 2.139 394 R HA -0.133 4.207 4.340 -0.000 0.000 0.243 394 R C 2.189 178.330 176.300 -0.264 0.000 1.145 394 R CA 1.199 57.200 56.100 -0.165 0.000 0.976 394 R CB -0.394 29.831 30.300 -0.125 0.000 0.866 394 R HN 0.215 nan 8.270 nan 0.000 0.449 395 L N -0.587 120.329 121.223 -0.512 0.000 1.989 395 L HA -0.283 4.057 4.340 -0.000 0.000 0.211 395 L C 2.427 179.095 176.870 -0.337 0.000 1.071 395 L CA 1.705 56.239 54.840 -0.511 0.000 0.749 395 L CB -0.944 40.701 42.059 -0.690 0.000 0.890 395 L HN 0.427 nan 8.230 nan 0.000 0.431 396 H N -0.747 118.260 119.070 -0.106 0.000 2.319 396 H HA -0.161 4.395 4.556 -0.000 0.000 0.297 396 H C 2.327 177.644 175.328 -0.018 0.000 1.097 396 H CA 1.971 57.993 56.048 -0.044 0.000 1.285 396 H CB -0.988 28.757 29.762 -0.028 0.000 1.368 396 H HN 0.346 nan 8.280 nan 0.000 0.495 397 T N 1.284 115.884 114.554 0.077 0.000 2.674 397 T HA -0.093 4.257 4.350 -0.000 0.000 0.265 397 T C 2.526 177.244 174.700 0.031 0.000 1.039 397 T CA 1.469 63.602 62.100 0.055 0.000 1.150 397 T CB -0.502 68.386 68.868 0.033 0.000 0.864 397 T HN 0.075 nan 8.240 nan 0.000 0.427 398 V N 1.595 121.503 119.914 -0.011 0.000 2.233 398 V HA -0.134 3.986 4.120 -0.000 0.000 0.247 398 V C 2.455 178.541 176.094 -0.014 0.000 1.050 398 V CA 1.568 63.864 62.300 -0.007 0.000 1.010 398 V CB -0.777 31.030 31.823 -0.027 0.000 0.637 398 V HN 0.323 nan 8.190 nan 0.000 0.444 399 L N 0.311 121.501 121.223 -0.056 0.000 2.081 399 L HA -0.218 4.122 4.340 -0.000 0.000 0.212 399 L C 2.353 179.176 176.870 -0.079 0.000 1.080 399 L CA 2.365 57.148 54.840 -0.094 0.000 0.754 399 L CB -0.666 41.322 42.059 -0.120 0.000 0.893 399 L HN 0.396 nan 8.230 nan 0.000 0.433 400 E N -0.664 119.553 120.200 0.028 0.000 2.107 400 E HA -0.220 4.130 4.350 -0.000 0.000 0.191 400 E C 2.282 178.934 176.600 0.088 0.000 0.982 400 E CA 0.907 57.368 56.400 0.102 0.000 0.809 400 E CB -0.152 29.640 29.700 0.153 0.000 0.756 400 E HN 0.373 nan 8.360 nan 0.000 0.459 401 R N 0.151 120.694 120.500 0.071 0.000 2.073 401 R HA -0.020 4.320 4.340 -0.000 0.000 0.229 401 R C 2.161 178.521 176.300 0.100 0.000 1.120 401 R CA 1.195 57.347 56.100 0.086 0.000 0.967 401 R CB -1.060 29.287 30.300 0.077 0.000 0.862 401 R HN 0.338 nan 8.270 nan 0.000 0.436 402 L N -0.105 121.161 121.223 0.071 0.000 2.079 402 L HA -0.048 4.292 4.340 -0.000 0.000 0.210 402 L C 1.555 178.454 176.870 0.048 0.000 1.081 402 L CA 1.851 56.739 54.840 0.080 0.000 0.752 402 L CB -0.273 41.813 42.059 0.045 0.000 0.896 402 L HN 0.236 nan 8.230 nan 0.000 0.433 403 M N -1.228 118.356 119.600 -0.026 0.000 2.495 403 M HA 0.031 4.511 4.480 -0.000 0.000 0.237 403 M C 1.726 178.099 176.300 0.123 0.000 1.131 403 M CA 0.394 55.665 55.300 -0.049 0.000 1.032 403 M CB -0.558 31.801 32.600 -0.402 0.000 1.513 403 M HN 0.361 nan 8.290 nan 0.000 0.488 404 E N 1.346 121.638 120.200 0.154 0.000 2.026 404 E HA -0.238 4.112 4.350 -0.000 0.000 0.206 404 E C 1.699 178.425 176.600 0.210 0.000 1.028 404 E CA 1.812 58.322 56.400 0.183 0.000 0.845 404 E CB -0.041 29.744 29.700 0.142 0.000 0.772 404 E HN 0.527 nan 8.360 nan 0.000 0.462 405 E N 0.276 120.605 120.200 0.214 0.000 2.086 405 E HA -0.265 4.085 4.350 -0.000 0.000 0.205 405 E C 2.201 178.950 176.600 0.249 0.000 1.027 405 E CA 1.568 58.106 56.400 0.230 0.000 0.830 405 E CB -0.311 29.551 29.700 0.270 0.000 0.751 405 E HN 0.336 nan 8.360 nan 0.000 0.456 406 I N 0.465 121.169 120.570 0.224 0.000 2.113 406 I HA -0.277 3.893 4.170 -0.000 0.000 0.238 406 I C 2.734 178.957 176.117 0.175 0.000 1.070 406 I CA 1.022 62.422 61.300 0.167 0.000 1.332 406 I CB -0.517 37.531 38.000 0.080 0.000 1.044 406 I HN 0.085 nan 8.210 nan 0.000 0.402 407 S N -0.081 115.748 115.700 0.216 0.000 2.413 407 S HA -0.307 4.163 4.470 -0.000 0.000 0.237 407 S C 2.073 176.777 174.600 0.174 0.000 1.044 407 S CA 1.879 60.209 58.200 0.217 0.000 1.024 407 S CB -0.459 62.910 63.200 0.282 0.000 0.829 407 S HN 0.493 nan 8.310 nan 0.000 0.475 408 Y N 1.491 121.846 120.300 0.091 0.000 2.201 408 Y HA 0.066 4.616 4.550 -0.000 0.000 0.292 408 Y C 1.926 177.859 175.900 0.055 0.000 1.119 408 Y CA 1.695 59.835 58.100 0.067 0.000 1.127 408 Y CB -0.309 38.192 38.460 0.067 0.000 1.019 408 Y HN 0.244 nan 8.280 nan 0.000 0.514 409 D N 0.432 120.936 120.400 0.174 0.000 2.312 409 D HA -0.053 4.587 4.640 -0.000 0.000 0.211 409 D C 2.163 178.470 176.300 0.012 0.000 0.964 409 D CA 0.896 54.946 54.000 0.082 0.000 0.877 409 D CB -0.534 40.356 40.800 0.150 0.000 0.924 409 D HN 0.459 nan 8.370 nan 0.000 0.515 410 A N 1.553 124.386 122.820 0.023 0.000 1.901 410 A HA -0.368 3.952 4.320 -0.000 0.000 0.227 410 A C 2.346 179.918 177.584 -0.019 0.000 1.551 410 A CA 3.587 55.629 52.037 0.008 0.000 0.769 410 A CB -1.334 17.673 19.000 0.011 0.000 0.845 410 A HN 0.377 nan 8.150 nan 0.000 0.481 411 S N -0.215 115.456 115.700 -0.048 0.000 2.444 411 S HA -0.246 4.224 4.470 -0.000 0.000 0.244 411 S C 1.206 175.783 174.600 -0.038 0.000 1.025 411 S CA 1.973 60.143 58.200 -0.050 0.000 0.995 411 S CB -0.701 62.454 63.200 -0.075 0.000 0.781 411 S HN 0.629 nan 8.310 nan 0.000 0.496 412 D N 0.800 121.179 120.400 -0.034 0.000 2.271 412 D HA 0.120 4.760 4.640 -0.000 0.000 0.206 412 D C 0.947 177.245 176.300 -0.003 0.000 0.967 412 D CA 0.363 54.353 54.000 -0.016 0.000 0.867 412 D CB -0.092 40.703 40.800 -0.008 0.000 0.960 412 D HN 0.271 nan 8.370 nan 0.000 0.509 413 L N 0.788 122.012 121.223 0.002 0.000 2.682 413 L HA 0.165 4.505 4.340 -0.000 0.000 0.240 413 L C 0.681 177.548 176.870 -0.004 0.000 1.178 413 L CA 0.003 54.846 54.840 0.005 0.000 0.970 413 L CB -1.752 40.313 42.059 0.010 0.000 1.179 413 L HN -0.151 nan 8.230 nan 0.000 0.435 414 S N 1.051 116.746 115.700 -0.008 0.000 2.737 414 S HA 0.253 4.723 4.470 -0.000 0.000 0.315 414 S C 1.524 176.119 174.600 -0.010 0.000 1.236 414 S CA 0.979 59.172 58.200 -0.011 0.000 1.093 414 S CB -0.145 63.047 63.200 -0.013 0.000 0.832 414 S HN 0.868 nan 8.310 nan 0.000 0.507 415 G N 3.640 112.434 108.800 -0.011 0.000 2.175 415 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.244 415 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.244 415 G C 0.030 174.923 174.900 -0.012 0.000 0.982 415 G CA 0.288 45.382 45.100 -0.011 0.000 0.641 415 G HN 0.714 nan 8.290 nan 0.000 0.527 416 Q N -0.400 119.393 119.800 -0.013 0.000 2.185 416 Q HA 0.484 4.824 4.340 -0.000 0.000 0.225 416 Q C -0.145 175.839 176.000 -0.026 0.000 0.983 416 Q CA -0.488 55.306 55.803 -0.015 0.000 0.950 416 Q CB 0.667 29.398 28.738 -0.010 0.000 1.176 416 Q HN 0.356 nan 8.270 nan 0.000 0.510 417 N N 0.877 119.558 118.700 -0.030 0.000 2.776 417 N HA 0.261 5.001 4.740 -0.000 0.000 0.245 417 N C -0.984 174.488 175.510 -0.063 0.000 1.121 417 N CA -0.225 52.798 53.050 -0.045 0.000 0.852 417 N CB 0.732 39.197 38.487 -0.037 0.000 1.142 417 N HN 0.295 nan 8.380 nan 0.000 0.514 418 I N 1.161 121.678 120.570 -0.089 0.000 2.581 418 I HA 0.144 4.314 4.170 -0.000 0.000 0.288 418 I C 0.977 176.977 176.117 -0.196 0.000 1.047 418 I CA 0.216 61.438 61.300 -0.130 0.000 1.374 418 I CB 1.364 39.269 38.000 -0.158 0.000 1.423 418 I HN 0.263 nan 8.210 nan 0.000 0.549 419 T N 6.604 121.030 114.554 -0.213 0.000 2.930 419 T HA 0.427 4.777 4.350 -0.000 0.000 0.313 419 T C -0.482 174.026 174.700 -0.319 0.000 1.019 419 T CA -0.599 61.355 62.100 -0.243 0.000 1.004 419 T CB 0.142 68.932 68.868 -0.129 0.000 0.987 419 T HN 0.217 nan 8.240 nan 0.000 0.456 420 I N 6.548 126.812 120.570 -0.511 0.000 2.311 420 I HA 0.280 4.450 4.170 -0.000 0.000 0.297 420 I C 0.523 176.531 176.117 -0.182 0.000 1.131 420 I CA -0.432 60.553 61.300 -0.525 0.000 1.289 420 I CB -0.711 36.839 38.000 -0.750 0.000 1.446 420 I HN 0.702 nan 8.210 nan 0.000 0.524 421 D N 4.771 125.146 120.400 -0.042 0.000 2.506 421 D HA 0.442 5.082 4.640 -0.000 0.000 0.254 421 D C 0.977 177.337 176.300 0.099 0.000 1.089 421 D CA -0.732 53.291 54.000 0.037 0.000 1.050 421 D CB 0.918 41.736 40.800 0.029 0.000 1.221 421 D HN 0.252 nan 8.370 nan 0.000 0.589 422 A N -0.063 122.809 122.820 0.085 0.000 2.032 422 A HA -0.220 4.100 4.320 -0.000 0.000 0.221 422 A C 1.406 179.053 177.584 0.106 0.000 1.165 422 A CA 2.021 54.113 52.037 0.091 0.000 0.645 422 A CB -0.915 18.123 19.000 0.063 0.000 0.807 422 A HN 0.594 nan 8.150 nan 0.000 0.453 423 D N -1.710 118.755 120.400 0.109 0.000 2.077 423 D HA -0.146 4.494 4.640 -0.000 0.000 0.193 423 D C 1.692 178.087 176.300 0.157 0.000 0.989 423 D CA 1.606 55.671 54.000 0.109 0.000 0.831 423 D CB -0.494 40.365 40.800 0.099 0.000 0.979 423 D HN 0.527 nan 8.370 nan 0.000 0.449 424 Y N 1.499 121.838 120.300 0.064 0.000 2.040 424 Y HA -0.313 4.237 4.550 -0.000 0.000 0.275 424 Y C 2.302 178.289 175.900 0.145 0.000 1.171 424 Y CA 1.430 59.593 58.100 0.104 0.000 1.123 424 Y CB -0.683 37.771 38.460 -0.011 0.000 0.963 424 Y HN -0.171 nan 8.280 nan 0.000 0.493 425 V N -0.448 119.678 119.914 0.354 0.000 2.220 425 V HA -0.435 3.685 4.120 -0.000 0.000 0.250 425 V C 2.437 178.638 176.094 0.178 0.000 1.056 425 V CA 2.387 64.836 62.300 0.249 0.000 1.016 425 V CB -1.276 30.651 31.823 0.173 0.000 0.639 425 V HN 0.483 nan 8.190 nan 0.000 0.446 426 S N -0.705 115.073 115.700 0.129 0.000 2.365 426 S HA -0.343 4.127 4.470 -0.000 0.000 0.225 426 S C 1.986 176.621 174.600 0.059 0.000 1.039 426 S CA 2.242 60.493 58.200 0.084 0.000 1.033 426 S CB -0.455 62.782 63.200 0.062 0.000 0.887 426 S HN 0.635 nan 8.310 nan 0.000 0.447 427 K N 0.740 121.166 120.400 0.043 0.000 2.044 427 K HA -0.200 4.120 4.320 -0.000 0.000 0.210 427 K C 2.036 178.567 176.600 -0.116 0.000 1.049 427 K CA 1.764 58.018 56.287 -0.055 0.000 0.927 427 K CB -0.241 32.189 32.500 -0.116 0.000 0.713 427 K HN 0.538 nan 8.250 nan 0.000 0.443 428 H N -0.608 118.386 119.070 -0.127 0.000 2.403 428 H HA -0.008 4.548 4.556 -0.000 0.000 0.298 428 H C 1.951 177.270 175.328 -0.015 0.000 1.059 428 H CA 1.533 57.528 56.048 -0.089 0.000 1.363 428 H CB 0.302 30.012 29.762 -0.086 0.000 1.410 428 H HN 0.233 nan 8.280 nan 0.000 0.528 429 L N -0.294 121.006 121.223 0.128 0.000 2.500 429 L HA 0.026 4.366 4.340 -0.000 0.000 0.219 429 L C 1.825 178.732 176.870 0.062 0.000 1.057 429 L CA -0.032 54.863 54.840 0.091 0.000 0.854 429 L CB 0.027 42.145 42.059 0.099 0.000 1.078 429 L HN -0.067 nan 8.230 nan 0.000 0.480 430 D N 1.625 122.058 120.400 0.054 0.000 2.154 430 D HA -0.256 4.384 4.640 -0.000 0.000 0.190 430 D C 2.201 178.520 176.300 0.032 0.000 1.003 430 D CA 1.918 55.944 54.000 0.043 0.000 0.849 430 D CB -0.130 40.691 40.800 0.034 0.000 0.942 430 D HN 0.325 nan 8.370 nan 0.000 0.446 431 A N 0.425 123.255 122.820 0.016 0.000 1.841 431 A HA -0.191 4.129 4.320 -0.000 0.000 0.216 431 A C 2.194 179.790 177.584 0.020 0.000 1.199 431 A CA 1.390 53.432 52.037 0.009 0.000 0.621 431 A CB -0.951 18.043 19.000 -0.010 0.000 0.835 431 A HN 0.162 nan 8.150 nan 0.000 0.445 432 L N -0.195 121.043 121.223 0.025 0.000 1.997 432 L HA -0.217 4.123 4.340 -0.000 0.000 0.216 432 L C 2.661 179.558 176.870 0.046 0.000 1.074 432 L CA 1.976 56.838 54.840 0.037 0.000 0.763 432 L CB -1.091 40.995 42.059 0.045 0.000 0.890 432 L HN 0.240 nan 8.230 nan 0.000 0.434 433 V N -0.352 119.593 119.914 0.052 0.000 2.317 433 V HA -0.364 3.756 4.120 -0.000 0.000 0.251 433 V C 2.660 178.787 176.094 0.055 0.000 1.065 433 V CA 1.817 64.153 62.300 0.060 0.000 1.049 433 V CB -1.462 30.404 31.823 0.072 0.000 0.651 433 V HN 0.545 nan 8.190 nan 0.000 0.450 434 A N -0.146 122.702 122.820 0.047 0.000 1.855 434 A HA -0.181 4.139 4.320 -0.000 0.000 0.215 434 A C 1.507 179.113 177.584 0.037 0.000 1.191 434 A CA 1.363 53.424 52.037 0.041 0.000 0.613 434 A CB -0.553 18.467 19.000 0.032 0.000 0.829 434 A HN 0.513 nan 8.150 nan 0.000 0.442 435 D N 0.489 120.909 120.400 0.033 0.000 2.429 435 D HA 0.104 4.744 4.640 -0.000 0.000 0.253 435 D C 1.009 177.337 176.300 0.046 0.000 1.294 435 D CA 0.161 54.180 54.000 0.033 0.000 1.063 435 D CB -0.044 40.771 40.800 0.025 0.000 1.096 435 D HN 0.489 nan 8.370 nan 0.000 0.516 436 E N 1.822 122.049 120.200 0.044 0.000 2.068 436 E HA -0.286 4.064 4.350 -0.000 0.000 0.207 436 E C 1.149 177.793 176.600 0.073 0.000 1.032 436 E CA 1.528 57.957 56.400 0.049 0.000 0.839 436 E CB 0.047 29.770 29.700 0.037 0.000 0.758 436 E HN 0.488 nan 8.360 nan 0.000 0.457 437 D N 0.513 120.964 120.400 0.084 0.000 2.149 437 D HA -0.147 4.493 4.640 -0.000 0.000 0.198 437 D C 1.905 178.340 176.300 0.224 0.000 0.990 437 D CA 0.762 54.848 54.000 0.145 0.000 0.839 437 D CB -0.152 40.717 40.800 0.114 0.000 0.948 437 D HN 0.092 nan 8.370 nan 0.000 0.460 438 L N -0.433 120.869 121.223 0.133 0.000 2.201 438 L HA -0.122 4.218 4.340 -0.000 0.000 0.212 438 L C 2.421 179.393 176.870 0.170 0.000 1.105 438 L CA 0.725 55.642 54.840 0.129 0.000 0.775 438 L CB -0.198 41.892 42.059 0.052 0.000 0.913 438 L HN 0.021 nan 8.230 nan 0.000 0.440 439 S N -0.230 115.544 115.700 0.124 0.000 2.368 439 S HA -0.135 4.335 4.470 -0.000 0.000 0.224 439 S C 1.856 176.504 174.600 0.079 0.000 1.029 439 S CA 1.027 59.280 58.200 0.089 0.000 0.988 439 S CB -0.055 63.180 63.200 0.057 0.000 0.838 439 S HN 0.409 nan 8.310 nan 0.000 0.462 440 R N -0.945 119.603 120.500 0.080 0.000 2.316 440 R HA 0.042 4.382 4.340 -0.000 0.000 0.202 440 R C 1.082 177.270 176.300 -0.185 0.000 1.029 440 R CA 0.772 56.843 56.100 -0.047 0.000 1.018 440 R CB -0.162 30.087 30.300 -0.083 0.000 0.888 440 R HN 0.423 nan 8.270 nan 0.000 0.471 441 F N -0.842 119.111 119.950 0.005 0.000 2.532 441 F HA 0.120 4.647 4.527 -0.000 0.000 0.278 441 F C 1.932 177.738 175.800 0.010 0.000 0.975 441 F CA 0.123 58.127 58.000 0.006 0.000 1.292 441 F CB 0.172 39.175 39.000 0.005 0.000 1.112 441 F HN -0.178 nan 8.300 nan 0.000 0.703 442 I N 0.195 120.894 120.570 0.216 0.000 3.030 442 I HA 0.069 4.239 4.170 -0.000 0.000 0.270 442 I C 0.651 176.817 176.117 0.082 0.000 1.211 442 I CA 0.923 62.299 61.300 0.128 0.000 1.479 442 I CB -0.956 37.107 38.000 0.104 0.000 1.105 442 I HN -0.033 nan 8.210 nan 0.000 0.447 443 L N 0.000 121.263 121.223 0.066 0.000 2.949 443 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 443 L CA 0.000 54.866 54.840 0.043 0.000 0.813 443 L CB 0.000 42.084 42.059 0.042 0.000 0.961 443 L HN 0.000 nan 8.230 nan 0.000 0.502