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_F 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 58.218 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 0.453 176.829 176.600 -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 0.512 119.974 119.600 -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 0.499 33.035 32.600 -0.107 0.000 1.437 4 M HN 0.449 nan 8.290 nan 0.000 0.465 5 T N -1.409 113.038 114.554 -0.178 0.000 2.816 5 T HA 0.270 4.620 4.350 -0.000 0.000 0.282 5 T C -2.211 172.443 174.700 -0.076 0.000 0.993 5 T CA -1.661 60.352 62.100 -0.145 0.000 0.994 5 T CB 0.728 69.527 68.868 -0.114 0.000 1.025 5 T HN 0.347 nan 8.240 nan 0.000 0.529 6 P HA -0.093 nan 4.420 nan 0.000 0.214 6 P C 1.788 179.080 177.300 -0.014 0.000 1.163 6 P CA 1.223 64.315 63.100 -0.012 0.000 0.889 6 P CB 0.044 31.748 31.700 0.005 0.000 0.790 7 R N -0.397 120.092 120.500 -0.018 0.000 2.105 7 R HA -0.188 4.152 4.340 -0.000 0.000 0.239 7 R C 2.258 178.546 176.300 -0.020 0.000 1.135 7 R CA 1.557 57.648 56.100 -0.015 0.000 0.967 7 R CB -0.552 29.738 30.300 -0.017 0.000 0.861 7 R HN 0.334 nan 8.270 nan 0.000 0.442 8 E N 0.332 120.511 120.200 -0.034 0.000 2.047 8 E HA -0.146 4.204 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 1.095 57.473 56.400 -0.037 0.000 0.799 8 E CB -0.005 29.659 29.700 -0.060 0.000 0.752 8 E HN 0.293 nan 8.360 nan 0.000 0.449 9 I N 0.249 120.804 120.570 -0.025 0.000 2.179 9 I HA -0.258 3.912 4.170 -0.000 0.000 0.242 9 I C 2.231 178.349 176.117 0.002 0.000 1.088 9 I CA 0.705 61.998 61.300 -0.011 0.000 1.357 9 I CB -0.252 37.744 38.000 -0.006 0.000 1.051 9 I HN 0.021 nan 8.210 nan 0.000 0.409 10 V N 0.050 119.965 119.914 0.003 0.000 2.287 10 V HA -0.310 3.810 4.120 -0.000 0.000 0.248 10 V C 2.573 178.672 176.094 0.008 0.000 1.053 10 V CA 2.120 64.426 62.300 0.010 0.000 1.027 10 V CB -0.726 31.102 31.823 0.009 0.000 0.646 10 V HN 0.367 nan 8.190 nan 0.000 0.447 11 S N -0.626 115.074 115.700 -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 2.108 60.305 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 0.710 120.915 120.200 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 1.005 57.425 56.400 0.032 0.000 0.810 12 E CB -0.475 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 0.998 122.256 121.223 0.059 0.000 2.083 13 L HA -0.157 4.183 4.340 -0.000 0.000 0.209 13 L C 1.648 178.557 176.870 0.066 0.000 1.083 13 L CA 1.771 56.657 54.840 0.076 0.000 0.752 13 L CB -0.875 41.209 42.059 0.041 0.000 0.899 13 L HN 0.131 nan 8.230 nan 0.000 0.433 14 D N -0.446 119.969 120.400 0.025 0.000 2.218 14 D HA -0.171 4.468 4.640 -0.000 0.000 0.204 14 D C 2.006 178.283 176.300 -0.039 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 -0.501 119.852 120.400 -0.079 0.000 2.515 15 K HA -0.049 4.271 4.320 -0.000 0.000 0.196 15 K C 1.046 177.342 176.600 -0.507 0.000 1.038 15 K CA 0.730 56.859 56.287 -0.264 0.000 0.967 15 K CB 0.208 32.520 32.500 -0.314 0.000 0.780 15 K HN 0.386 nan 8.250 nan 0.000 0.483 16 H N -1.584 117.477 119.070 -0.014 0.000 3.583 16 H HA 0.257 4.813 4.556 -0.000 0.000 0.251 16 H C 0.051 175.375 175.328 -0.007 0.000 1.060 16 H CA 0.029 56.069 56.048 -0.015 0.000 1.159 16 H CB 1.165 30.910 29.762 -0.028 0.000 1.496 16 H HN -0.043 nan 8.280 nan 0.000 0.540 17 I N 1.935 122.561 120.570 0.093 0.000 2.465 17 I HA 0.211 4.381 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 2.522 40.559 38.000 0.062 0.000 1.267 17 I HN -0.188 nan 8.210 nan 0.000 0.431 18 I N 5.127 125.726 120.570 0.049 0.000 2.371 18 I HA 0.565 4.735 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 0.725 62.050 61.300 0.043 0.000 1.345 18 I CB 0.531 38.563 38.000 0.052 0.000 1.407 18 I HN 0.856 nan 8.210 nan 0.000 0.501 19 G N 5.312 114.133 108.800 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 0.007 174.931 174.900 0.039 0.000 1.263 19 G CA 0.031 45.151 45.100 0.035 0.000 0.928 19 G HN 0.689 nan 8.290 nan 0.000 0.572 20 Q N -1.112 118.713 119.800 0.042 0.000 2.451 20 Q HA -0.172 4.168 4.340 -0.000 0.000 0.305 20 Q C 0.818 176.842 176.000 0.041 0.000 1.345 20 Q CA 1.786 57.617 55.803 0.047 0.000 0.854 20 Q CB -1.377 27.395 28.738 0.057 0.000 1.162 20 Q HN 0.872 nan 8.270 nan 0.000 0.440 21 D N -0.719 119.701 120.400 0.033 0.000 2.097 21 D HA -0.115 4.525 4.640 -0.000 0.000 0.195 21 D C 1.271 177.590 176.300 0.031 0.000 0.989 21 D CA 1.916 55.933 54.000 0.028 0.000 0.827 21 D CB 0.049 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 -0.344 118.375 118.700 0.032 0.000 2.036 22 N HA -0.241 4.499 4.740 -0.000 0.000 0.195 22 N C 1.858 177.393 175.510 0.041 0.000 1.037 22 N CA 1.128 54.198 53.050 0.033 0.000 0.855 22 N CB -0.211 38.295 38.487 0.032 0.000 1.033 22 N HN 0.197 nan 8.380 nan 0.000 0.423 23 A N 1.444 124.293 122.820 0.050 0.000 1.948 23 A HA -0.211 4.109 4.320 -0.000 0.000 0.220 23 A C 2.030 179.649 177.584 0.059 0.000 1.177 23 A CA 1.488 53.562 52.037 0.062 0.000 0.636 23 A CB -0.336 18.709 19.000 0.075 0.000 0.815 23 A HN 0.258 nan 8.150 nan 0.000 0.449 24 K N -0.691 119.738 120.400 0.048 0.000 2.001 24 K HA -0.102 4.218 4.320 -0.000 0.000 0.208 24 K C 2.277 178.900 176.600 0.038 0.000 1.048 24 K CA 1.467 57.779 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 0.404 nan 8.250 nan 0.000 0.437 25 R N 0.673 121.194 120.500 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 1.495 57.614 56.100 0.032 0.000 0.967 25 R CB -0.312 30.004 30.300 0.027 0.000 0.861 25 R HN 0.092 nan 8.270 nan 0.000 0.442 26 S N 0.415 116.141 115.700 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 1.217 59.448 58.200 0.051 0.000 1.017 26 S CB -0.331 62.902 63.200 0.055 0.000 0.941 26 S HN 0.111 nan 8.310 nan 0.000 0.430 27 V N 1.620 121.573 119.914 0.066 0.000 2.867 27 V HA -0.131 3.989 4.120 -0.000 0.000 0.260 27 V C 2.216 178.347 176.094 0.061 0.000 1.099 27 V CA 1.438 63.782 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 -0.456 122.393 122.820 0.050 0.000 1.930 28 A HA -0.008 4.312 4.320 -0.000 0.000 0.215 28 A C 2.041 179.654 177.584 0.049 0.000 1.176 28 A CA 1.262 53.324 52.037 0.041 0.000 0.632 28 A CB -0.343 18.675 19.000 0.029 0.000 0.819 28 A HN 0.507 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 1.164 124.029 122.820 0.075 0.000 1.865 30 A HA -0.201 4.119 4.320 -0.000 0.000 0.217 30 A C 2.364 180.005 177.584 0.094 0.000 1.191 30 A CA 1.425 53.512 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 -1.238 120.038 121.223 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 2.103 57.002 54.840 0.099 0.000 0.749 31 L CB -0.363 41.740 42.059 0.072 0.000 0.890 31 L HN 0.441 nan 8.230 nan 0.000 0.431 32 R N 0.662 121.229 120.500 0.111 0.000 2.103 32 R HA -0.221 4.119 4.340 -0.000 0.000 0.242 32 R C 1.788 178.234 176.300 0.243 0.000 1.142 32 R CA 2.236 58.429 56.100 0.156 0.000 0.960 32 R CB -0.725 29.638 30.300 0.105 0.000 0.858 32 R HN 0.440 nan 8.270 nan 0.000 0.439 33 N N -0.514 118.287 118.700 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 1.059 54.196 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 -0.559 120.028 120.500 0.146 0.000 2.096 34 R HA -0.153 4.186 4.340 -0.000 0.000 0.235 34 R C 1.803 178.186 176.300 0.138 0.000 1.127 34 R CA 1.119 57.286 56.100 0.112 0.000 0.968 34 R CB -0.364 30.006 30.300 0.117 0.000 0.861 34 R HN 0.467 nan 8.270 nan 0.000 0.440 35 W N 2.117 123.434 121.300 0.029 0.000 2.408 35 W HA -0.103 4.557 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 1.091 58.451 57.345 0.025 0.000 1.321 35 W CB -0.163 29.313 29.460 0.027 0.000 1.143 35 W HN -0.157 nan 8.180 nan 0.000 0.501 36 R N 0.046 120.587 120.500 0.069 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 2.060 58.049 56.100 -0.186 0.000 0.962 36 R CB -0.733 29.609 30.300 0.071 0.000 0.863 36 R HN 0.276 nan 8.270 nan 0.000 0.442 37 R N 0.440 120.863 120.500 -0.129 0.000 2.066 37 R HA -0.109 4.231 4.340 -0.000 0.000 0.232 37 R C 2.071 178.263 176.300 -0.180 0.000 1.131 37 R CA 1.458 57.485 56.100 -0.121 0.000 0.955 37 R CB -0.129 30.131 30.300 -0.068 0.000 0.851 37 R HN 0.045 nan 8.270 nan 0.000 0.432 38 M N 1.052 120.525 119.600 -0.212 0.000 2.346 38 M HA -0.127 4.353 4.480 -0.000 0.000 0.263 38 M C 1.274 177.423 176.300 -0.251 0.000 1.064 38 M CA 1.514 56.689 55.300 -0.207 0.000 1.083 38 M CB 0.141 32.641 32.600 -0.167 0.000 1.399 38 M HN 0.093 nan 8.290 nan 0.000 0.435 39 Q N -0.032 119.543 119.800 -0.376 0.000 2.329 39 Q HA 0.213 4.553 4.340 -0.000 0.000 0.208 39 Q C -0.091 175.774 176.000 -0.224 0.000 0.934 39 Q CA 0.337 55.918 55.803 -0.371 0.000 0.951 39 Q CB -0.123 28.240 28.738 -0.626 0.000 1.017 39 Q HN 0.443 nan 8.270 nan 0.000 0.490 40 L N 0.765 121.890 121.223 -0.163 0.000 2.260 40 L HA 0.345 4.685 4.340 -0.000 0.000 0.265 40 L C 0.558 177.388 176.870 -0.068 0.000 1.015 40 L CA -1.282 53.497 54.840 -0.102 0.000 0.826 40 L CB 0.618 42.629 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 0.381 175.890 175.510 -0.003 0.000 1.214 41 N CA -0.278 52.759 53.050 -0.022 0.000 0.959 41 N CB 1.361 39.839 38.487 -0.014 0.000 1.142 41 N HN 0.772 nan 8.380 nan 0.000 0.455 42 E N 0.567 120.773 120.200 0.009 0.000 2.114 42 E HA -0.354 3.996 4.350 -0.000 0.000 0.199 42 E C 1.416 178.066 176.600 0.084 0.000 1.008 42 E CA 1.843 58.270 56.400 0.046 0.000 0.810 42 E CB 0.004 29.728 29.700 0.040 0.000 0.739 42 E HN 0.808 nan 8.360 nan 0.000 0.456 43 E N 0.268 120.493 120.200 0.042 0.000 2.012 43 E HA -0.233 4.117 4.350 -0.000 0.000 0.197 43 E C 2.304 178.946 176.600 0.069 0.000 1.007 43 E CA 1.673 58.096 56.400 0.038 0.000 0.816 43 E CB -0.261 29.445 29.700 0.011 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 2.855 179.758 176.870 0.054 0.000 1.081 44 L CA 1.177 56.041 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 0.183 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 2.036 178.350 176.300 0.022 0.000 1.145 45 R CA 1.375 57.471 56.100 -0.006 0.000 0.984 45 R CB -0.327 29.940 30.300 -0.056 0.000 0.869 45 R HN 0.475 nan 8.270 nan 0.000 0.455 46 H N -0.247 118.850 119.070 0.045 0.000 2.384 46 H HA 0.032 4.588 4.556 -0.000 0.000 0.300 46 H C 1.923 177.308 175.328 0.094 0.000 1.057 46 H CA 0.839 56.943 56.048 0.093 0.000 1.370 46 H CB 0.348 30.141 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 0.251 176.897 176.600 0.078 0.000 0.985 47 E CA 0.341 56.802 56.400 0.102 0.000 0.814 47 E CB -0.100 29.640 29.700 0.067 0.000 0.752 47 E HN 0.127 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 0.572 176.733 176.094 0.111 0.000 1.054 48 V CA -0.020 62.325 62.300 0.075 0.000 0.967 48 V CB 0.352 32.207 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 0.060 0.000 2.936 49 T HA 0.610 4.960 4.350 -0.000 0.000 0.282 49 T C -2.677 172.059 174.700 0.060 0.000 1.003 49 T CA -2.316 59.799 62.100 0.025 0.000 1.005 49 T CB 1.466 70.301 68.868 -0.054 0.000 1.097 49 T HN 0.372 nan 8.240 nan 0.000 0.532 50 P HA 0.269 nan 4.420 nan 0.000 0.265 50 P C -0.732 176.613 177.300 0.075 0.000 1.193 50 P CA -0.397 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 3.186 123.631 120.400 0.074 0.000 2.150 51 K HA 0.196 4.516 4.320 -0.000 0.000 0.261 51 K C -0.048 176.598 176.600 0.077 0.000 1.127 51 K CA -0.115 56.211 56.287 0.064 0.000 0.989 51 K CB -0.889 31.646 32.500 0.058 0.000 1.475 51 K HN 0.311 nan 8.250 nan 0.000 0.391 52 N N 2.259 121.011 118.700 0.086 0.000 2.492 52 N HA 0.092 4.832 4.740 -0.000 0.000 0.260 52 N C 0.061 175.618 175.510 0.078 0.000 1.215 52 N CA 0.227 53.344 53.050 0.111 0.000 0.923 52 N CB 0.725 39.293 38.487 0.136 0.000 1.092 52 N HN 0.337 nan 8.380 nan 0.000 0.448 53 I N 1.211 121.835 120.570 0.089 0.000 2.562 53 I HA 0.306 4.476 4.170 -0.000 0.000 0.301 53 I C -0.418 175.733 176.117 0.056 0.000 1.003 53 I CA -1.023 60.319 61.300 0.069 0.000 1.127 53 I CB 1.772 39.824 38.000 0.087 0.000 1.304 53 I HN 0.179 nan 8.210 nan 0.000 0.446 54 L N 6.634 127.880 121.223 0.039 0.000 2.342 54 L HA 0.532 4.872 4.340 -0.000 0.000 0.276 54 L C -0.827 176.078 176.870 0.058 0.000 0.997 54 L CA -0.259 54.604 54.840 0.037 0.000 0.838 54 L CB 1.206 43.269 42.059 0.005 0.000 1.224 54 L HN 0.523 nan 8.230 nan 0.000 0.416 55 M N 6.091 125.747 119.600 0.093 0.000 2.180 55 M HA 0.431 4.911 4.480 -0.000 0.000 0.358 55 M C -0.738 175.662 176.300 0.166 0.000 1.233 55 M CA 0.043 55.418 55.300 0.124 0.000 1.114 55 M CB 1.108 33.809 32.600 0.168 0.000 1.594 55 M HN 0.469 nan 8.290 nan 0.000 0.467 56 I N 2.577 123.232 120.570 0.141 0.000 2.389 56 I HA 0.793 4.963 4.170 -0.000 0.000 0.288 56 I C 0.270 176.481 176.117 0.157 0.000 0.999 56 I CA -0.399 61.015 61.300 0.191 0.000 1.129 56 I CB 1.741 39.798 38.000 0.096 0.000 1.288 56 I HN 0.862 nan 8.210 nan 0.000 0.444 57 G N 6.887 115.790 108.800 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 -3.334 171.632 174.900 0.109 0.000 1.461 57 G CA -0.681 44.495 45.100 0.125 0.000 0.817 57 G HN 0.287 nan 8.290 nan 0.000 0.556 58 P HA 0.283 nan 4.420 nan 0.000 0.273 58 P C 0.522 177.867 177.300 0.075 0.000 1.250 58 P CA 0.075 63.216 63.100 0.068 0.000 0.793 58 P CB 0.239 31.972 31.700 0.055 0.000 1.011 59 T N -1.115 113.475 114.554 0.061 0.000 2.855 59 T HA 0.226 4.576 4.350 -0.000 0.000 0.322 59 T C 1.203 175.950 174.700 0.079 0.000 1.088 59 T CA 0.686 62.826 62.100 0.066 0.000 1.104 59 T CB -0.861 68.035 68.868 0.047 0.000 0.996 59 T HN 0.796 nan 8.240 nan 0.000 0.549 60 G N 0.449 109.297 108.800 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 0.536 175.501 174.900 0.108 0.000 0.872 60 G CA 0.510 45.662 45.100 0.086 0.000 1.185 60 G HN 1.559 nan 8.290 nan 0.000 0.474 61 V N -2.495 117.483 119.914 0.106 0.000 3.346 61 V HA 0.730 4.850 4.120 -0.000 0.000 0.309 61 V C 1.441 177.596 176.094 0.101 0.000 1.457 61 V CA 0.836 63.205 62.300 0.116 0.000 1.069 61 V CB 0.163 32.049 31.823 0.106 0.000 0.944 61 V HN 1.945 nan 8.190 nan 0.000 0.449 62 G N 0.668 109.521 108.800 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 0.856 175.797 174.900 0.067 0.000 1.001 62 G CA 0.199 45.342 45.100 0.071 0.000 0.693 62 G HN 0.371 nan 8.290 nan 0.000 0.479 63 K N 0.431 120.895 120.400 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 -1.001 31.670 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 -0.101 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 1.361 63.179 62.100 -0.470 0.000 1.156 64 T CB -0.266 68.358 68.868 -0.407 0.000 0.863 64 T HN 0.228 nan 8.240 nan 0.000 0.430 65 E N 0.809 120.916 120.200 -0.154 0.000 2.086 65 E HA -0.130 4.220 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 1.004 57.323 56.400 -0.136 0.000 0.812 65 E CB -0.496 29.173 29.700 -0.051 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 -0.075 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 1.308 62.581 61.300 -0.043 0.000 1.324 66 I CB -0.496 37.522 38.000 0.031 0.000 1.037 66 I HN 0.037 nan 8.210 nan 0.000 0.401 67 A N 0.508 123.273 122.820 -0.092 0.000 1.940 67 A HA -0.252 4.068 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 1.818 53.793 52.037 -0.103 0.000 0.631 67 A CB -0.633 18.456 19.000 0.148 0.000 0.814 67 A HN 0.319 nan 8.150 nan 0.000 0.446 68 R N -1.125 118.955 120.500 -0.700 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 1.235 56.787 56.100 -0.914 0.000 0.955 68 R CB -0.147 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 0.512 120.803 120.500 -0.347 0.000 2.115 69 R HA -0.082 4.258 4.340 -0.000 0.000 0.230 69 R C 2.226 178.410 176.300 -0.194 0.000 1.111 69 R CA 0.811 56.752 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 0.491 121.614 121.223 -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 1.833 56.621 54.840 -0.086 0.000 0.751 70 L CB -0.642 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 -0.115 122.618 122.820 -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 -0.558 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 -0.812 119.498 120.400 -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 -0.084 0.000 1.049 72 K CA 1.502 57.716 56.287 -0.121 0.000 0.929 72 K CB -0.590 31.803 32.500 -0.177 0.000 0.714 72 K HN 0.342 nan 8.250 nan 0.000 0.440 73 L N 0.108 121.282 121.223 -0.082 0.000 2.127 73 L HA -0.068 4.272 4.340 -0.000 0.000 0.211 73 L C 1.758 178.607 176.870 -0.035 0.000 1.089 73 L CA 2.155 56.965 54.840 -0.049 0.000 0.757 73 L CB -0.761 41.276 42.059 -0.037 0.000 0.899 73 L HN 0.232 nan 8.230 nan 0.000 0.434 74 A N -1.455 121.350 122.820 -0.026 0.000 2.251 74 A HA 0.000 4.320 4.320 -0.000 0.000 0.209 74 A C 1.365 178.924 177.584 -0.041 0.000 1.187 74 A CA 0.561 52.590 52.037 -0.013 0.000 0.823 74 A CB -0.736 18.284 19.000 0.034 0.000 0.846 74 A HN 0.712 nan 8.150 nan 0.000 0.486 75 N N -2.231 116.445 118.700 -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 0.096 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 -0.959 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 0.414 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 4.356 124.308 119.950 0.003 0.000 2.577 78 F HA 0.695 5.222 4.527 -0.000 0.000 0.318 78 F C -1.311 174.496 175.800 0.012 0.000 1.065 78 F CA -1.180 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 4.993 124.900 120.570 -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 5.806 125.955 120.400 -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 0.036 0.000 0.960 80 K CA -0.496 55.742 56.287 -0.081 0.000 0.872 80 K CB 2.014 34.548 32.500 0.057 0.000 1.079 80 K HN 0.431 nan 8.250 nan 0.000 0.440 81 V N 2.903 122.907 119.914 0.149 0.000 2.891 81 V HA 0.177 4.297 4.120 -0.000 0.000 0.304 81 V C -1.607 174.574 176.094 0.146 0.000 1.171 81 V CA -0.873 61.507 62.300 0.133 0.000 0.943 81 V CB 2.282 34.213 31.823 0.181 0.000 1.037 81 V HN 0.826 nan 8.190 nan 0.000 0.427 82 E N 2.655 122.891 120.200 0.060 0.000 2.167 82 E HA 0.588 4.938 4.350 -0.000 0.000 0.284 82 E C 0.884 177.499 176.600 0.023 0.000 1.016 82 E CA 0.349 56.767 56.400 0.030 0.000 0.817 82 E CB 1.645 31.328 29.700 -0.030 0.000 1.080 82 E HN 0.755 nan 8.360 nan 0.000 0.397 83 A N 2.959 125.843 122.820 0.106 0.000 1.892 83 A HA -0.248 4.072 4.320 -0.000 0.000 0.218 83 A C 2.052 179.723 177.584 0.146 0.000 1.188 83 A CA 2.390 54.548 52.037 0.202 0.000 0.631 83 A CB -1.139 17.926 19.000 0.109 0.000 0.822 83 A HN 0.701 nan 8.150 nan 0.000 0.447 84 T N -1.536 113.029 114.554 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 1.570 63.663 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 0.636 120.874 120.400 -0.271 0.000 2.089 85 K HA -0.171 4.149 4.320 -0.000 0.000 0.210 85 K C 1.519 177.841 176.600 -0.464 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 -0.864 0.000 0.714 85 K HN 0.486 nan 8.250 nan 0.000 0.448 86 F N 0.793 120.738 119.950 -0.007 0.000 2.512 86 F HA -0.030 4.497 4.527 -0.000 0.000 0.296 86 F C 2.457 178.240 175.800 -0.027 0.000 1.110 86 F CA 1.180 59.171 58.000 -0.016 0.000 1.446 86 F CB -0.884 38.104 39.000 -0.021 0.000 1.092 86 F HN 0.101 nan 8.300 nan 0.000 0.554 87 T N -2.094 112.524 114.554 0.106 0.000 2.897 87 T HA -0.203 4.147 4.350 -0.000 0.000 0.271 87 T C 1.659 176.355 174.700 -0.006 0.000 1.084 87 T CA 1.277 63.399 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 1.060 57.484 56.400 0.040 0.000 0.836 88 E CB -0.304 29.422 29.700 0.043 0.000 0.763 88 E HN 0.658 nan 8.360 nan 0.000 0.491 89 V N -1.884 118.038 119.914 0.014 0.000 2.944 89 V HA -0.139 3.981 4.120 -0.000 0.000 0.265 89 V C 1.881 177.931 176.094 -0.074 0.000 1.125 89 V CA 1.727 64.034 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 -2.178 106.494 108.800 -0.214 0.000 3.061 90 G HA2 0.110 4.070 3.960 -0.000 0.000 0.208 90 G HA3 0.110 4.070 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 0.629 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 -2.445 117.861 120.300 0.010 0.000 2.844 91 Y HA 0.190 4.740 4.550 -0.000 0.000 0.256 91 Y C 1.856 177.760 175.900 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 -4.946 115.058 119.914 0.150 0.000 4.177 92 V HA 0.455 4.575 4.120 -0.000 0.000 0.162 92 V C 1.240 177.374 176.094 0.067 0.000 1.439 92 V CA 0.397 62.750 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 0.479 nan 8.190 nan 0.000 0.594 93 G N 2.194 111.038 108.800 0.073 0.000 2.684 93 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.342 93 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.342 93 G C 0.023 174.954 174.900 0.052 0.000 1.316 93 G CA 2.042 47.171 45.100 0.049 0.000 0.994 93 G HN 1.324 nan 8.290 nan 0.000 0.541 94 K N -0.048 120.409 120.400 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 -0.093 56.275 56.287 0.134 0.000 0.882 94 K CB 1.023 33.589 32.500 0.110 0.000 1.522 94 K HN 0.889 nan 8.250 nan 0.000 0.412 95 E N 0.688 120.995 120.200 0.179 0.000 2.214 95 E HA 0.337 4.687 4.350 -0.000 0.000 0.274 95 E C 0.510 177.142 176.600 0.053 0.000 0.977 95 E CA -0.849 55.614 56.400 0.106 0.000 0.827 95 E CB 1.183 30.901 29.700 0.031 0.000 1.130 95 E HN 0.181 nan 8.360 nan 0.000 0.394 96 V N 1.629 121.408 119.914 -0.224 0.000 2.439 96 V HA -0.325 3.795 4.120 -0.000 0.000 0.253 96 V C 0.835 176.817 176.094 -0.187 0.000 1.074 96 V CA 2.331 64.334 62.300 -0.494 0.000 1.076 96 V CB -0.783 30.715 31.823 -0.541 0.000 0.664 96 V HN 0.688 nan 8.190 nan 0.000 0.461 97 D N 0.602 120.947 120.400 -0.092 0.000 2.265 97 D HA -0.154 4.486 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 1.432 55.408 54.000 -0.040 0.000 0.871 97 D CB -0.343 40.441 40.800 -0.027 0.000 0.925 97 D HN 0.658 nan 8.370 nan 0.000 0.485 98 S N 0.013 115.734 115.700 0.036 0.000 2.419 98 S HA -0.160 4.310 4.470 -0.000 0.000 0.233 98 S C 2.010 176.650 174.600 0.066 0.000 1.016 98 S CA 0.448 58.688 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 1.485 122.102 120.570 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 1.272 62.618 61.300 0.077 0.000 1.334 99 I CB -0.449 37.599 38.000 0.080 0.000 1.040 99 I HN 0.284 nan 8.210 nan 0.000 0.405 100 I N 0.374 120.955 120.570 0.019 0.000 2.394 100 I HA -0.203 3.967 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 1.362 62.662 61.300 -0.001 0.000 1.425 100 I CB -1.320 36.685 38.000 0.009 0.000 1.079 100 I HN 0.272 nan 8.210 nan 0.000 0.425 101 R N 0.828 121.313 120.500 -0.025 0.000 2.057 101 R HA -0.150 4.190 4.340 -0.000 0.000 0.229 101 R C 1.954 178.216 176.300 -0.064 0.000 1.136 101 R CA 1.520 57.585 56.100 -0.057 0.000 0.952 101 R CB -0.030 30.246 30.300 -0.040 0.000 0.848 101 R HN 0.223 nan 8.270 nan 0.000 0.430 102 D N 0.755 121.139 120.400 -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 0.779 54.767 54.000 -0.020 0.000 0.839 102 D CB -0.142 40.662 40.800 0.006 0.000 0.948 102 D HN 0.216 nan 8.370 nan 0.000 0.460 103 L N 0.650 121.851 121.223 -0.037 0.000 2.017 103 L HA -0.188 4.152 4.340 -0.000 0.000 0.208 103 L C 2.035 178.885 176.870 -0.033 0.000 1.073 103 L CA 1.456 56.268 54.840 -0.046 0.000 0.745 103 L CB -0.467 41.557 42.059 -0.058 0.000 0.894 103 L HN 0.065 nan 8.230 nan 0.000 0.432 104 T N -0.619 113.906 114.554 -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 1.439 63.508 62.100 -0.051 0.000 1.142 104 T CB -0.337 68.470 68.868 -0.102 0.000 0.866 104 T HN 0.373 nan 8.240 nan 0.000 0.444 105 D N 1.546 121.895 120.400 -0.085 0.000 2.104 105 D HA -0.057 4.583 4.640 -0.000 0.000 0.194 105 D C 2.330 178.663 176.300 0.054 0.000 0.994 105 D CA 1.411 55.408 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 0.433 nan 8.370 nan 0.000 0.452 106 A N 0.637 123.472 122.820 0.025 0.000 1.968 106 A HA 0.078 4.398 4.320 -0.000 0.000 0.217 106 A C 2.233 179.844 177.584 0.046 0.000 1.169 106 A CA 1.706 53.764 52.037 0.035 0.000 0.638 106 A CB -0.473 18.540 19.000 0.021 0.000 0.812 106 A HN 0.221 nan 8.150 nan 0.000 0.446 107 A N -0.827 122.019 122.820 0.043 0.000 2.067 107 A HA 0.140 4.460 4.320 -0.000 0.000 0.219 107 A C 2.115 179.740 177.584 0.069 0.000 1.158 107 A CA 1.551 53.620 52.037 0.053 0.000 0.661 107 A CB -0.446 18.582 19.000 0.046 0.000 0.801 107 A HN 0.308 nan 8.150 nan 0.000 0.452 108 V N -0.330 119.641 119.914 0.095 0.000 2.341 108 V HA -0.112 4.008 4.120 -0.000 0.000 0.240 108 V C 2.473 178.609 176.094 0.070 0.000 1.035 108 V CA 1.647 64.014 62.300 0.111 0.000 1.033 108 V CB -0.395 31.557 31.823 0.215 0.000 0.678 108 V HN 0.409 nan 8.190 nan 0.000 0.464 109 K N -0.310 120.132 120.400 0.070 0.000 2.189 109 K HA -0.233 4.087 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 1.966 58.282 56.287 0.047 0.000 0.928 109 K CB -0.369 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 -0.423 119.201 119.600 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 1.585 56.903 55.300 0.031 0.000 1.117 110 M CB -0.598 32.023 32.600 0.035 0.000 1.265 110 M HN -0.028 nan 8.290 nan 0.000 0.427 111 V N -0.363 119.569 119.914 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 2.446 64.760 62.300 0.024 0.000 1.091 111 V CB -1.381 30.462 31.823 0.032 0.000 0.669 111 V HN 0.522 nan 8.190 nan 0.000 0.461 112 R N 0.413 120.924 120.500 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 1.352 121.274 119.914 0.012 0.000 2.428 113 V HA -0.308 3.812 4.120 -0.000 0.000 0.255 113 V C 2.454 178.554 176.094 0.009 0.000 1.080 113 V CA 2.230 64.536 62.300 0.010 0.000 1.083 113 V CB -0.687 31.142 31.823 0.011 0.000 0.665 113 V HN 0.483 nan 8.190 nan 0.000 0.461 114 Q N -0.530 119.276 119.800 0.010 0.000 2.079 114 Q HA -0.039 4.301 4.340 -0.000 0.000 0.200 114 Q C 2.215 178.220 176.000 0.008 0.000 0.974 114 Q CA 1.886 57.693 55.803 0.007 0.000 0.840 114 Q CB -0.420 28.321 28.738 0.006 0.000 0.898 114 Q HN 0.680 nan 8.270 nan 0.000 0.430 115 A N -0.560 122.266 122.820 0.010 0.000 1.943 115 A HA 0.017 4.337 4.320 -0.000 0.000 0.213 115 A C 1.977 179.568 177.584 0.013 0.000 1.181 115 A CA 0.538 52.581 52.037 0.011 0.000 0.653 115 A CB -0.380 18.625 19.000 0.009 0.000 0.833 115 A HN 0.367 nan 8.150 nan 0.000 0.451 116 I N -0.141 120.435 120.570 0.011 0.000 2.226 116 I HA -0.232 3.938 4.170 -0.000 0.000 0.245 116 I C 2.485 178.613 176.117 0.019 0.000 1.100 116 I CA 1.311 62.618 61.300 0.012 0.000 1.374 116 I CB -0.244 37.762 38.000 0.009 0.000 1.057 116 I HN 0.412 nan 8.210 nan 0.000 0.413 117 E N 0.604 120.815 120.200 0.018 0.000 2.072 117 E HA -0.238 4.112 4.350 -0.000 0.000 0.191 117 E C 1.427 178.048 176.600 0.034 0.000 0.985 117 E CA 0.827 57.240 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 0.985 121.402 120.400 0.028 0.000 3.277 118 K HA 0.030 4.350 4.320 -0.000 0.000 0.291 118 K C 0.395 177.024 176.600 0.047 0.000 0.994 118 K CA 0.285 56.594 56.287 0.036 0.000 1.147 118 K CB -0.538 31.976 32.500 0.023 0.000 1.185 118 K HN 0.092 nan 8.250 nan 0.000 0.422 119 N N -1.288 117.446 118.700 0.056 0.000 2.056 119 N HA -0.071 4.669 4.740 -0.000 0.000 0.291 119 N C 0.815 176.357 175.510 0.053 0.000 1.096 119 N CA -0.062 53.017 53.050 0.048 0.000 0.725 119 N CB 0.164 38.665 38.487 0.023 0.000 1.802 119 N HN 0.173 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 1.497 177.858 176.300 0.102 0.000 1.137 120 R CA 1.275 57.411 56.100 0.060 0.000 1.012 120 R CB -0.512 29.821 30.300 0.055 0.000 0.859 120 R HN 0.385 nan 8.270 nan 0.000 0.474 121 Y N 1.169 121.466 120.300 -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 0.471 58.569 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 0.406 120.795 120.500 -0.185 0.000 2.075 122 R HA -0.046 4.294 4.340 -0.000 0.000 0.232 122 R C 2.375 178.563 176.300 -0.187 0.000 1.126 122 R CA 1.143 57.086 56.100 -0.261 0.000 0.963 122 R CB -1.000 29.242 30.300 -0.096 0.000 0.858 122 R HN 0.442 nan 8.270 nan 0.000 0.435 123 A N 1.204 123.964 122.820 -0.099 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 53.459 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 -0.467 119.678 120.200 -0.093 0.000 2.158 124 E HA -0.177 4.173 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 -0.088 29.594 29.700 -0.030 0.000 0.766 124 E HN 0.766 nan 8.360 nan 0.000 0.468 125 E N 0.053 120.131 120.200 -0.205 0.000 2.076 125 E HA -0.151 4.199 4.350 -0.000 0.000 0.190 125 E C 2.108 178.630 176.600 -0.130 0.000 0.979 125 E CA 0.535 56.814 56.400 -0.201 0.000 0.807 125 E CB 0.041 29.533 29.700 -0.347 0.000 0.761 125 E HN 0.230 nan 8.360 nan 0.000 0.454 126 L N 0.563 121.712 121.223 -0.124 0.000 2.217 126 L HA 0.059 4.399 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 0.295 123.076 122.820 -0.066 0.000 1.883 127 A HA -0.264 4.056 4.320 -0.000 0.000 0.217 127 A C 2.156 179.714 177.584 -0.043 0.000 1.186 127 A CA 1.875 53.883 52.037 -0.048 0.000 0.624 127 A CB -0.766 18.210 19.000 -0.040 0.000 0.822 127 A HN 0.716 nan 8.150 nan 0.000 0.444 128 E N -0.358 119.815 120.200 -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 1.176 57.556 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 0.412 120.580 120.200 -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 0.450 120.915 120.500 -0.058 0.000 2.225 130 R HA 0.077 4.416 4.340 -0.000 0.000 0.194 130 R C 1.774 178.037 176.300 -0.061 0.000 0.957 130 R CA 0.203 56.269 56.100 -0.057 0.000 1.042 130 R CB -0.178 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 0.529 121.066 120.570 -0.055 0.000 2.585 131 I HA 0.000 4.170 4.170 -0.000 0.000 0.254 131 I C 1.373 177.439 176.117 -0.085 0.000 1.129 131 I CA 0.599 61.868 61.300 -0.052 0.000 1.455 131 I CB -0.245 37.741 38.000 -0.025 0.000 1.111 131 I HN 0.086 nan 8.210 nan 0.000 0.433 132 L N 0.620 121.791 121.223 -0.086 0.000 2.693 132 L HA -0.095 4.245 4.340 -0.000 0.000 0.242 132 L C 0.885 177.651 176.870 -0.173 0.000 1.157 132 L CA 0.852 55.613 54.840 -0.132 0.000 0.929 132 L CB -0.470 41.542 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 -0.053 4.586 4.640 -0.000 0.000 0.221 133 D C 1.388 177.595 176.300 -0.155 0.000 1.104 133 D CA 0.252 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 0.861 120.687 119.914 -0.146 0.000 3.342 134 V HA 0.331 4.451 4.120 -0.000 0.000 0.322 134 V C 0.626 176.620 176.094 -0.168 0.000 1.370 134 V CA 0.328 62.553 62.300 -0.126 0.000 1.170 134 V CB -0.199 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 -0.241 176.291 176.870 -0.563 0.000 1.152 135 L CA 0.087 54.642 54.840 -0.474 0.000 0.996 135 L CB 1.190 42.775 42.059 -0.789 0.000 1.453 135 L HN 0.053 nan 8.230 nan 0.000 0.571 136 I N 2.163 122.478 120.570 -0.427 0.000 2.594 136 I HA 0.184 4.354 4.170 -0.000 0.000 0.272 136 I C -2.699 173.246 176.117 -0.286 0.000 1.225 136 I CA -0.689 60.403 61.300 -0.347 0.000 1.084 136 I CB 2.197 39.977 38.000 -0.368 0.000 1.324 136 I HN -0.134 nan 8.210 nan 0.000 0.481 137 P HA 0.384 nan 4.420 nan 0.000 0.208 137 P C -2.133 174.978 177.300 -0.315 0.000 1.863 137 P CA -0.928 62.029 63.100 -0.238 0.000 1.037 137 P CB 0.070 31.666 31.700 -0.174 0.000 1.881 138 P HA 0.231 nan 4.420 nan 0.000 0.236 138 P C 0.602 177.670 177.300 -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 31.214 31.700 -0.921 0.000 1.615 139 A N 1.059 123.734 122.820 -0.242 0.000 2.250 139 A HA 0.190 4.510 4.320 -0.000 0.000 0.284 139 A C 0.767 178.299 177.584 -0.086 0.000 1.269 139 A CA 0.742 52.697 52.037 -0.138 0.000 0.834 139 A CB -0.379 18.558 19.000 -0.106 0.000 1.146 139 A HN 0.296 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 -0.375 176.232 176.600 0.011 0.000 2.041 140 K CA 1.268 57.550 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 1.820 120.538 118.700 0.031 0.000 2.457 141 N HA 0.416 5.156 4.740 -0.000 0.000 0.250 141 N C -0.220 175.333 175.510 0.073 0.000 0.982 141 N CA -0.441 52.633 53.050 0.041 0.000 0.941 141 N CB 0.952 39.457 38.487 0.029 0.000 1.120 141 N HN 0.675 nan 8.380 nan 0.000 0.505 142 N N 1.005 119.761 118.700 0.092 0.000 1.416 142 N HA -0.258 4.482 4.740 -0.000 0.000 0.193 142 N C -0.502 175.173 175.510 0.276 0.000 0.901 142 N CA 1.031 54.161 53.050 0.133 0.000 1.131 142 N CB -0.889 37.652 38.487 0.089 0.000 1.521 142 N HN 0.803 nan 8.380 nan 0.000 0.464 143 W N -0.786 120.511 121.300 -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 2.010 59.352 57.345 -0.006 0.000 0.245 143 W CB -1.550 27.905 29.460 -0.008 0.000 1.188 143 W HN 0.929 nan 8.180 nan 0.000 0.309 144 G N 0.549 109.320 108.800 -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 -0.012 119.768 119.800 -0.033 0.000 2.222 145 Q HA 0.414 4.754 4.340 -0.000 0.000 0.211 145 Q C 0.523 176.534 176.000 0.018 0.000 1.013 145 Q CA 0.208 56.003 55.803 -0.012 0.000 0.993 145 Q CB 0.666 29.401 28.738 -0.005 0.000 1.151 145 Q HN 0.349 nan 8.270 nan 0.000 0.544 146 T N -2.143 112.419 114.554 0.013 0.000 3.040 146 T HA 0.033 4.383 4.350 -0.000 0.000 0.252 146 T C 0.941 175.654 174.700 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 69.139 68.868 0.013 0.000 0.921 146 T HN 0.612 nan 8.240 nan 0.000 0.480 147 E N -0.084 120.127 120.200 0.018 0.000 2.720 147 E HA 0.040 4.390 4.350 -0.000 0.000 0.260 147 E C 2.178 178.792 176.600 0.023 0.000 0.967 147 E CA 0.055 56.466 56.400 0.018 0.000 1.055 147 E CB -0.061 29.646 29.700 0.012 0.000 2.411 147 E HN 0.441 nan 8.360 nan 0.000 0.570 148 Q N 0.251 120.062 119.800 0.018 0.000 1.985 148 Q HA -0.239 4.101 4.340 -0.000 0.000 0.207 148 Q C 1.982 178.000 176.000 0.031 0.000 0.996 148 Q CA 1.343 57.159 55.803 0.021 0.000 0.851 148 Q CB -0.479 28.266 28.738 0.012 0.000 0.921 148 Q HN 0.279 nan 8.270 nan 0.000 0.418 149 Q N 0.506 120.321 119.800 0.025 0.000 2.297 149 Q HA -0.097 4.243 4.340 -0.000 0.000 0.204 149 Q C 2.012 178.059 176.000 0.079 0.000 0.962 149 Q CA 1.015 56.841 55.803 0.038 0.000 0.879 149 Q CB -0.294 28.441 28.738 -0.005 0.000 0.947 149 Q HN 0.504 nan 8.270 nan 0.000 0.462 150 Q N 1.422 121.262 119.800 0.067 0.000 1.935 150 Q HA -0.208 4.132 4.340 -0.000 0.000 0.212 150 Q C 0.079 176.140 176.000 0.102 0.000 1.008 150 Q CA 1.166 57.021 55.803 0.086 0.000 0.868 150 Q CB -0.186 28.586 28.738 0.056 0.000 0.946 150 Q HN 0.225 nan 8.270 nan 0.000 0.418 151 E N 1.874 122.117 120.200 0.071 0.000 2.924 151 E HA -0.102 4.248 4.350 -0.000 0.000 0.236 151 E C -1.841 174.807 176.600 0.081 0.000 1.028 151 E CA -0.245 56.192 56.400 0.061 0.000 0.952 151 E CB 0.759 30.487 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 0.737 178.054 177.300 0.028 0.000 1.223 152 P CA 0.160 63.297 63.100 0.061 0.000 0.796 152 P CB 0.519 32.215 31.700 -0.007 0.000 1.068 153 S N 1.182 116.897 115.700 0.025 0.000 2.381 153 S HA -0.243 4.227 4.470 -0.000 0.000 0.230 153 S C 2.071 176.697 174.600 0.042 0.000 1.052 153 S CA 1.615 59.829 58.200 0.023 0.000 1.068 153 S CB -1.172 62.042 63.200 0.024 0.000 0.918 153 S HN 0.333 nan 8.310 nan 0.000 0.448 154 A N 2.018 124.870 122.820 0.053 0.000 2.250 154 A HA -0.354 3.966 4.320 -0.000 0.000 0.259 154 A C 2.352 179.982 177.584 0.075 0.000 2.387 154 A CA 3.051 55.126 52.037 0.063 0.000 0.996 154 A CB -1.764 17.281 19.000 0.074 0.000 0.701 154 A HN 0.858 nan 8.150 nan 0.000 0.499 155 A N -1.769 121.107 122.820 0.093 0.000 1.933 155 A HA -0.131 4.189 4.320 -0.000 0.000 0.218 155 A C 2.260 179.961 177.584 0.195 0.000 1.175 155 A CA 2.007 54.126 52.037 0.138 0.000 0.628 155 A CB -0.520 18.572 19.000 0.154 0.000 0.814 155 A HN 0.647 nan 8.150 nan 0.000 0.444 156 R N -0.454 120.115 120.500 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 1.927 58.080 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 0.766 nan 8.270 nan 0.000 0.430 157 Q N -0.012 119.839 119.800 0.085 0.000 1.967 157 Q HA -0.227 4.113 4.340 -0.000 0.000 0.210 157 Q C 1.846 177.897 176.000 0.086 0.000 1.005 157 Q CA 2.406 58.251 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 0.465 nan 8.270 nan 0.000 0.417 158 A N -0.518 122.349 122.820 0.078 0.000 2.131 158 A HA -0.165 4.155 4.320 -0.000 0.000 0.220 158 A C 1.706 179.317 177.584 0.044 0.000 1.158 158 A CA 1.085 53.148 52.037 0.043 0.000 0.665 158 A CB -0.708 18.303 19.000 0.019 0.000 0.795 158 A HN 0.588 nan 8.150 nan 0.000 0.460 159 F N 0.595 120.541 119.950 -0.006 0.000 2.219 159 F HA -0.009 4.518 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 1.365 59.360 58.000 -0.010 0.000 1.330 159 F CB -0.201 38.789 39.000 -0.016 0.000 1.047 159 F HN 0.371 nan 8.300 nan 0.000 0.495 160 R N 0.471 121.119 120.500 0.247 0.000 2.073 160 R HA -0.127 4.213 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 1.720 57.907 56.100 0.145 0.000 0.967 160 R CB -0.782 29.564 30.300 0.077 0.000 0.862 160 R HN 0.192 nan 8.270 nan 0.000 0.436 161 K N 1.228 121.666 120.400 0.063 0.000 2.032 161 K HA -0.171 4.149 4.320 -0.000 0.000 0.209 161 K C 2.044 178.654 176.600 0.016 0.000 1.048 161 K CA 1.797 58.103 56.287 0.033 0.000 0.927 161 K CB -0.063 32.450 32.500 0.023 0.000 0.712 161 K HN 0.170 nan 8.250 nan 0.000 0.441 162 K N 0.502 120.899 120.400 -0.004 0.000 2.281 162 K HA -0.151 4.169 4.320 -0.000 0.000 0.203 162 K C 2.001 178.588 176.600 -0.022 0.000 1.046 162 K CA 1.320 57.579 56.287 -0.048 0.000 0.938 162 K CB -0.034 32.379 32.500 -0.145 0.000 0.737 162 K HN 0.260 nan 8.250 nan 0.000 0.458 163 L N -1.849 119.390 121.223 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 -0.672 41.448 42.059 0.102 0.000 0.989 163 L HN -0.225 nan 8.230 nan 0.000 0.467 164 R N 0.568 121.088 120.500 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 2.045 58.161 56.100 0.027 0.000 0.935 164 R CB -0.697 29.621 30.300 0.029 0.000 0.842 164 R HN 0.600 nan 8.270 nan 0.000 0.430 165 E N 0.193 120.401 120.200 0.014 0.000 2.208 165 E HA -0.020 4.330 4.350 -0.000 0.000 0.193 165 E C 0.555 177.157 176.600 0.003 0.000 0.988 165 E CA 0.914 57.319 56.400 0.008 0.000 0.828 165 E CB -0.352 29.351 29.700 0.004 0.000 0.763 165 E HN 0.390 nan 8.360 nan 0.000 0.478 217 K N 0.712 121.117 120.400 0.008 0.000 7.036 217 K HA -0.126 4.194 4.320 -0.000 0.000 0.759 217 K C 0.716 177.323 176.600 0.011 0.000 2.417 217 K CA 0.923 57.217 56.287 0.010 0.000 1.750 217 K CB -0.572 31.932 32.500 0.007 0.000 1.984 217 K HN 0.521 nan 8.250 nan 0.000 0.300 218 I N 3.266 123.847 120.570 0.018 0.000 2.094 218 I HA -0.485 3.685 4.170 -0.000 0.000 0.236 218 I C 2.456 178.580 176.117 0.012 0.000 1.016 218 I CA 2.340 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 0.834 nan 8.210 nan 0.000 0.397 219 K N 0.914 121.321 120.400 0.013 0.000 2.044 219 K HA -0.320 4.000 4.320 -0.000 0.000 0.210 219 K C 1.951 178.554 176.600 0.006 0.000 1.049 219 K CA 2.481 58.774 56.287 0.009 0.000 0.927 219 K CB -0.409 32.097 32.500 0.009 0.000 0.713 219 K HN 0.299 nan 8.250 nan 0.000 0.443 220 D N 0.176 120.579 120.400 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 1.432 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 1.397 53.432 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 -0.702 118.895 119.600 -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 2.237 57.533 55.300 -0.007 0.000 1.110 222 M CB -0.173 32.425 32.600 -0.003 0.000 1.328 222 M HN 0.212 nan 8.290 nan 0.000 0.405 223 K N 0.515 120.914 120.400 -0.002 0.000 2.113 223 K HA -0.189 4.131 4.320 -0.000 0.000 0.208 223 K C 1.699 178.297 176.600 -0.004 0.000 1.047 223 K CA 1.350 57.636 56.287 -0.002 0.000 0.928 223 K CB -0.904 31.597 32.500 0.001 0.000 0.716 223 K HN 0.313 nan 8.250 nan 0.000 0.446 224 L N 0.172 121.392 121.223 -0.005 0.000 2.093 224 L HA -0.080 4.260 4.340 -0.000 0.000 0.208 224 L C 1.611 178.475 176.870 -0.010 0.000 1.085 224 L CA 1.580 56.416 54.840 -0.007 0.000 0.755 224 L CB -0.289 41.766 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 2.156 225 L HA -0.108 4.232 4.340 -0.000 0.000 0.208 225 L C 2.473 179.332 176.870 -0.018 0.000 1.095 225 L CA 1.341 56.171 54.840 -0.017 0.000 0.770 225 L CB -0.792 41.254 42.059 -0.021 0.000 0.914 225 L HN 0.324 nan 8.230 nan 0.000 0.439 226 I N -0.171 120.391 120.570 -0.014 0.000 2.252 226 I HA -0.267 3.903 4.170 -0.000 0.000 0.245 226 I C 1.927 178.038 176.117 -0.010 0.000 1.102 226 I CA 1.147 62.439 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 0.757 120.952 120.200 -0.008 0.000 2.365 227 E HA -0.110 4.240 4.350 -0.000 0.000 0.188 227 E C 1.437 178.032 176.600 -0.009 0.000 1.102 227 E CA 0.057 56.453 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 -0.666 119.527 120.200 -0.012 0.000 2.489 228 E HA -0.069 4.281 4.350 -0.000 0.000 0.208 228 E C 1.469 178.060 176.600 -0.016 0.000 0.814 228 E CA 0.126 56.518 56.400 -0.014 0.000 1.348 228 E CB 0.244 29.935 29.700 -0.015 0.000 1.334 228 E HN 0.067 nan 8.360 nan 0.000 0.672 229 E N 0.982 121.171 120.200 -0.019 0.000 2.102 229 E HA 0.120 4.470 4.350 -0.000 0.000 0.190 229 E C 1.715 178.304 176.600 -0.019 0.000 0.971 229 E CA 1.376 57.763 56.400 -0.022 0.000 0.821 229 E CB -0.044 29.638 29.700 -0.029 0.000 0.777 229 E HN 0.277 nan 8.360 nan 0.000 0.460 230 A N 1.225 124.035 122.820 -0.015 0.000 1.865 230 A HA -0.100 4.220 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 2.390 54.421 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 0.685 123.500 122.820 -0.009 0.000 1.902 231 A HA -0.174 4.146 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 1.895 53.926 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 -0.700 119.692 120.400 -0.012 0.000 2.668 232 K HA 0.142 4.462 4.320 -0.000 0.000 0.204 232 K C 0.626 177.218 176.600 -0.013 0.000 1.016 232 K CA 0.797 57.076 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 -0.427 120.789 121.223 -0.011 0.000 3.467 233 L HA 0.252 4.592 4.340 -0.000 0.000 0.315 233 L C -0.789 176.077 176.870 -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 -0.051 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 -0.233 175.858 176.094 -0.006 0.000 1.053 234 V CA -0.241 62.055 62.300 -0.005 0.000 0.996 234 V CB 1.248 33.068 31.823 -0.006 0.000 0.995 234 V HN 0.644 nan 8.190 nan 0.000 0.476 235 N N 4.724 123.421 118.700 -0.005 0.000 2.707 235 N HA 0.347 5.087 4.740 -0.000 0.000 0.235 235 N C -1.869 173.637 175.510 -0.007 0.000 1.028 235 N CA -1.740 51.307 53.050 -0.005 0.000 0.906 235 N CB 1.330 39.816 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 0.217 177.506 177.300 -0.018 0.000 1.172 236 P CA 0.889 63.978 63.100 -0.019 0.000 0.759 236 P CB 0.575 32.260 31.700 -0.026 0.000 0.843 237 E N 1.161 121.355 120.200 -0.009 0.000 2.022 237 E HA -0.110 4.240 4.350 -0.000 0.000 0.190 237 E C 1.856 178.457 176.600 0.002 0.000 0.973 237 E CA 1.229 57.626 56.400 -0.004 0.000 0.816 237 E CB -0.604 29.095 29.700 -0.001 0.000 0.781 237 E HN 0.325 nan 8.360 nan 0.000 0.456 238 E N 1.288 121.491 120.200 0.005 0.000 2.268 238 E HA -0.126 4.224 4.350 -0.000 0.000 0.195 238 E C 1.952 178.559 176.600 0.012 0.000 0.995 238 E CA 0.225 56.631 56.400 0.010 0.000 0.836 238 E CB -0.229 29.477 29.700 0.010 0.000 0.763 238 E HN 0.024 nan 8.360 nan 0.000 0.491 239 L N 1.184 122.410 121.223 0.006 0.000 2.083 239 L HA -0.136 4.204 4.340 -0.000 0.000 0.209 239 L C 2.101 178.977 176.870 0.010 0.000 1.083 239 L CA 1.744 56.587 54.840 0.005 0.000 0.752 239 L CB -0.193 41.863 42.059 -0.005 0.000 0.899 239 L HN 0.003 nan 8.230 nan 0.000 0.433 240 K N -1.083 119.318 120.400 0.003 0.000 2.103 240 K HA -0.216 4.104 4.320 -0.000 0.000 0.204 240 K C 2.121 178.747 176.600 0.044 0.000 1.052 240 K CA 1.533 57.827 56.287 0.012 0.000 0.945 240 K CB -0.061 32.436 32.500 -0.004 0.000 0.722 240 K HN 0.499 nan 8.250 nan 0.000 0.443 241 Q N 0.217 120.038 119.800 0.034 0.000 2.302 241 Q HA -0.130 4.210 4.340 -0.000 0.000 0.202 241 Q C 1.424 177.449 176.000 0.042 0.000 0.936 241 Q CA 1.059 56.886 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 0.608 121.031 120.400 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 1.965 55.989 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 0.399 123.254 122.820 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 0.420 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 1.929 178.075 176.117 0.049 0.000 1.080 244 I CA 1.725 63.057 61.300 0.054 0.000 1.339 244 I CB -0.734 37.296 38.000 0.051 0.000 1.039 244 I HN 0.327 nan 8.210 nan 0.000 0.409 245 D N 1.364 121.795 120.400 0.053 0.000 2.133 245 D HA -0.197 4.443 4.640 -0.000 0.000 0.195 245 D C 2.204 178.556 176.300 0.087 0.000 0.997 245 D CA 1.655 55.688 54.000 0.055 0.000 0.840 245 D CB -0.360 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 1.237 124.127 122.820 0.118 0.000 1.834 246 A HA -0.188 4.132 4.320 -0.000 0.000 0.216 246 A C 2.646 180.310 177.584 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 0.302 120.260 119.914 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 2.661 64.980 62.300 0.032 0.000 1.050 247 V CB -1.118 30.716 31.823 0.017 0.000 0.654 247 V HN 0.668 nan 8.190 nan 0.000 0.448 248 E N -0.901 119.304 120.200 0.009 0.000 2.153 248 E HA -0.208 4.142 4.350 -0.000 0.000 0.194 248 E C 2.253 178.819 176.600 -0.056 0.000 0.988 248 E CA 1.117 57.514 56.400 -0.004 0.000 0.811 248 E CB -0.063 29.642 29.700 0.008 0.000 0.746 248 E HN 0.655 nan 8.360 nan 0.000 0.466 249 Q N -1.029 118.678 119.800 -0.155 0.000 2.350 249 Q HA 0.037 4.376 4.340 -0.000 0.000 0.225 249 Q C 0.420 175.939 176.000 -0.802 0.000 0.878 249 Q CA 0.501 56.028 55.803 -0.460 0.000 0.935 249 Q CB 0.713 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 -1.789 117.293 119.070 0.020 0.000 3.367 250 H HA 0.228 4.784 4.556 -0.000 0.000 0.257 250 H C 0.498 175.835 175.328 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 0.076 nan 8.280 nan 0.000 0.662 251 G N 1.409 110.232 108.800 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 -0.252 174.617 174.900 -0.052 0.000 1.282 251 G CA 0.061 45.154 45.100 -0.013 0.000 0.886 251 G HN 0.330 nan 8.290 nan 0.000 0.528 252 I N 2.096 122.656 120.570 -0.017 0.000 2.468 252 I HA 0.187 4.357 4.170 -0.000 0.000 0.284 252 I C -0.482 175.573 176.117 -0.104 0.000 1.038 252 I CA -0.736 60.574 61.300 0.016 0.000 1.083 252 I CB 2.262 40.424 38.000 0.270 0.000 1.223 252 I HN 0.105 nan 8.210 nan 0.000 0.443 253 V N 6.595 126.346 119.914 -0.273 0.000 2.398 253 V HA 0.341 4.461 4.120 -0.000 0.000 0.286 253 V C -0.611 175.486 176.094 0.005 0.000 1.026 253 V CA -0.597 61.550 62.300 -0.254 0.000 0.868 253 V CB 1.726 33.290 31.823 -0.432 0.000 0.982 253 V HN 0.439 nan 8.190 nan 0.000 0.443 254 F N 6.238 126.102 119.950 -0.142 0.000 2.388 254 F HA 0.642 5.169 4.527 -0.000 0.000 0.358 254 F C -0.129 175.717 175.800 0.077 0.000 1.122 254 F CA -0.589 57.441 58.000 0.050 0.000 1.056 254 F CB 0.943 40.024 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 -0.529 60.696 61.300 -0.125 0.000 1.180 255 I CB 0.706 38.693 38.000 -0.023 0.000 1.336 255 I HN 0.505 nan 8.210 nan 0.000 0.467 256 D N 5.483 125.857 120.400 -0.044 0.000 2.312 256 D HA 0.122 4.762 4.640 -0.000 0.000 0.248 256 D C 0.502 176.813 176.300 0.019 0.000 1.086 256 D CA 0.184 54.211 54.000 0.045 0.000 0.948 256 D CB 1.149 42.112 40.800 0.273 0.000 1.162 256 D HN 0.606 nan 8.370 nan 0.000 0.446 257 E N 0.494 120.691 120.200 -0.006 0.000 3.070 257 E HA -0.209 4.141 4.350 -0.000 0.000 0.285 257 E C 1.401 177.951 176.600 -0.083 0.000 0.972 257 E CA -0.187 56.182 56.400 -0.052 0.000 0.915 257 E CB -0.471 29.217 29.700 -0.020 0.000 1.466 257 E HN 0.455 nan 8.360 nan 0.000 0.432 258 I N 1.624 122.145 120.570 -0.082 0.000 2.194 258 I HA -0.285 3.885 4.170 -0.000 0.000 0.246 258 I C 2.377 178.419 176.117 -0.125 0.000 1.093 258 I CA 2.485 63.756 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 0.809 120.968 120.400 -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 -0.596 0.000 0.857 259 D CB -0.631 39.389 40.800 -1.300 0.000 0.934 259 D HN 0.297 nan 8.370 nan 0.000 0.475 260 K N -0.133 120.159 120.400 -0.180 0.000 2.504 260 K HA 0.032 4.352 4.320 -0.000 0.000 0.195 260 K C 1.128 177.699 176.600 -0.050 0.000 1.036 260 K CA 0.094 56.323 56.287 -0.096 0.000 0.984 260 K CB 0.467 32.925 32.500 -0.070 0.000 0.788 260 K HN 0.315 nan 8.250 nan 0.000 0.488 261 I N 0.246 120.792 120.570 -0.041 0.000 3.904 261 I HA -0.002 4.168 4.170 -0.000 0.000 0.333 261 I C 0.943 177.059 176.117 -0.002 0.000 1.361 261 I CA -0.164 61.132 61.300 -0.008 0.000 1.116 261 I CB -1.083 36.922 38.000 0.008 0.000 1.028 261 I HN -0.051 nan 8.210 nan 0.000 0.398 262 C N 0.450 119.747 119.300 -0.005 0.000 2.551 262 C HA 0.246 4.706 4.460 -0.000 0.000 0.377 262 C C 2.145 177.142 174.990 0.011 0.000 1.622 262 C CA -0.457 58.572 59.018 0.019 0.000 1.980 262 C CB 1.665 29.436 27.740 0.052 0.000 1.946 262 C HN 0.344 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 0.161 4.481 4.320 -0.000 0.000 0.197 263 K C -0.056 176.550 176.600 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 32.444 32.500 0.016 0.000 1.283 263 K HN 0.611 nan 8.250 nan 0.000 0.496 264 R N -2.523 117.984 120.500 0.013 0.000 1.006 264 R HA -0.095 4.245 4.340 -0.000 0.000 0.432 264 R C 0.116 176.420 176.300 0.007 0.000 1.343 264 R CA 0.643 56.750 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 3.335 112.139 108.800 0.007 0.000 2.687 265 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.209 265 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.209 265 G C 0.857 175.759 174.900 0.004 0.000 1.146 265 G CA 0.616 45.720 45.100 0.005 0.000 0.787 265 G HN 0.714 nan 8.290 nan 0.000 0.532 266 E N 0.103 120.306 120.200 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 1.519 57.921 56.400 0.004 0.000 0.918 266 E CB -0.175 29.527 29.700 0.003 0.000 0.824 266 E HN 0.347 nan 8.360 nan 0.000 0.534 267 S N -2.721 112.981 115.700 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 1.301 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 2.883 118.582 115.700 -0.000 0.000 2.392 268 S HA -0.076 4.394 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 2.907 61.105 58.200 -0.003 0.000 1.100 268 S CB -1.486 61.713 63.200 -0.003 0.000 1.029 268 S HN 1.240 nan 8.310 nan 0.000 0.424 269 G N 2.866 111.663 108.800 -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 -0.017 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 -0.069 nan 4.420 nan 0.000 0.215 270 P C 0.844 178.137 177.300 -0.011 0.000 1.153 270 P CA 1.652 64.747 63.100 -0.007 0.000 0.853 270 P CB -0.101 31.601 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 2.107 178.398 176.300 -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 40.222 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 2.448 178.521 176.094 -0.034 0.000 1.048 272 V CA 1.445 63.730 62.300 -0.026 0.000 1.049 272 V CB -0.292 31.514 31.823 -0.029 0.000 0.672 272 V HN 0.138 nan 8.190 nan 0.000 0.457 273 S N -0.410 115.267 115.700 -0.040 0.000 2.371 273 S HA -0.124 4.345 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 1.215 59.386 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 1.473 121.964 120.500 -0.015 0.000 2.082 274 R HA -0.024 4.316 4.340 -0.000 0.000 0.228 274 R C 2.356 178.653 176.300 -0.006 0.000 1.140 274 R CA 1.458 57.555 56.100 -0.004 0.000 0.920 274 R CB -0.408 29.889 30.300 -0.004 0.000 0.828 274 R HN 0.417 nan 8.270 nan 0.000 0.430 275 E N -0.087 120.106 120.200 -0.012 0.000 2.219 275 E HA -0.177 4.173 4.350 -0.000 0.000 0.198 275 E C 2.021 178.605 176.600 -0.027 0.000 0.998 275 E CA 1.158 57.547 56.400 -0.018 0.000 0.818 275 E CB -0.217 29.473 29.700 -0.017 0.000 0.741 275 E HN 0.561 nan 8.360 nan 0.000 0.477 276 G N 1.137 109.920 108.800 -0.028 0.000 2.418 276 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.217 276 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.217 276 G C 1.762 176.635 174.900 -0.044 0.000 1.158 276 G CA 0.746 45.824 45.100 -0.036 0.000 0.771 276 G HN 0.153 nan 8.290 nan 0.000 0.545 277 V N 0.492 120.390 119.914 -0.025 0.000 2.490 277 V HA -0.249 3.871 4.120 -0.000 0.000 0.250 277 V C 2.822 178.868 176.094 -0.080 0.000 1.061 277 V CA 2.054 64.334 62.300 -0.033 0.000 1.064 277 V CB -0.630 31.225 31.823 0.053 0.000 0.670 277 V HN 0.423 nan 8.190 nan 0.000 0.461 278 Q N -0.482 119.284 119.800 -0.057 0.000 2.046 278 Q HA -0.155 4.185 4.340 -0.000 0.000 0.200 278 Q C 2.630 178.574 176.000 -0.092 0.000 0.975 278 Q CA 1.165 56.926 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 0.948 121.402 120.500 -0.077 0.000 2.073 279 R HA -0.116 4.224 4.340 -0.000 0.000 0.234 279 R C 1.579 177.818 176.300 -0.101 0.000 1.134 279 R CA 1.281 57.334 56.100 -0.079 0.000 0.952 279 R CB -0.644 29.619 30.300 -0.061 0.000 0.850 279 R HN 0.330 nan 8.270 nan 0.000 0.433 280 D N 0.456 120.787 120.400 -0.114 0.000 2.309 280 D HA -0.107 4.533 4.640 -0.000 0.000 0.212 280 D C 1.659 177.846 176.300 -0.190 0.000 0.968 280 D CA 0.541 54.455 54.000 -0.143 0.000 0.882 280 D CB 0.029 40.735 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 0.026 4.366 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 0.638 55.331 54.840 -0.246 0.000 0.790 281 L CB -0.568 41.347 42.059 -0.241 0.000 0.932 281 L HN -0.027 nan 8.230 nan 0.000 0.447 282 L N 0.791 121.906 121.223 -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 2.752 57.496 54.840 -0.160 0.000 0.784 282 L CB -2.066 39.925 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 1.739 64.781 63.100 -0.098 0.000 0.858 283 P CB -0.063 31.591 31.700 -0.077 0.000 0.789 284 L N -0.858 120.284 121.223 -0.136 0.000 2.012 284 L HA -0.141 4.199 4.340 -0.000 0.000 0.210 284 L C 2.700 179.478 176.870 -0.154 0.000 1.073 284 L CA 1.539 56.320 54.840 -0.098 0.000 0.748 284 L CB -0.985 40.992 42.059 -0.137 0.000 0.891 284 L HN -0.122 nan 8.230 nan 0.000 0.431 285 V N -0.854 118.828 119.914 -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 1.211 63.253 62.300 -0.429 0.000 1.090 285 V CB -0.088 31.387 31.823 -0.580 0.000 0.710 285 V HN 0.398 nan 8.190 nan 0.000 0.467 286 E N -0.128 119.990 120.200 -0.137 0.000 2.299 286 E HA 0.274 4.624 4.350 -0.000 0.000 0.193 286 E C 0.906 177.464 176.600 -0.069 0.000 0.998 286 E CA 0.606 56.952 56.400 -0.090 0.000 0.851 286 E CB 0.438 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 0.811 109.575 108.800 -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 -0.437 174.445 174.900 -0.031 0.000 1.212 287 G CA -0.575 44.497 45.100 -0.047 0.000 1.150 287 G HN 0.310 nan 8.290 nan 0.000 0.509 288 C N -0.223 119.067 119.300 -0.017 0.000 3.311 288 C HA 0.974 5.434 4.460 -0.000 0.000 0.366 288 C C 0.243 175.233 174.990 0.000 0.000 1.694 288 C CA -0.263 58.748 59.018 -0.012 0.000 1.244 288 C CB 1.588 29.314 27.740 -0.023 0.000 2.038 288 C HN 1.191 nan 8.230 nan 0.000 0.436 289 T N 1.275 115.829 114.554 -0.000 0.000 2.807 289 T HA 0.674 5.024 4.350 -0.000 0.000 0.279 289 T C -0.622 174.078 174.700 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 2.323 122.238 119.914 0.002 0.000 2.628 290 V HA 0.431 4.551 4.120 -0.000 0.000 0.306 290 V C 0.278 176.370 176.094 -0.004 0.000 1.045 290 V CA -0.929 61.369 62.300 -0.003 0.000 0.905 290 V CB 2.108 33.929 31.823 -0.004 0.000 0.997 290 V HN 0.923 nan 8.190 nan 0.000 0.436 291 S N 2.740 118.436 115.700 -0.005 0.000 2.414 291 S HA 0.280 4.750 4.470 -0.000 0.000 0.290 291 S C 0.284 174.876 174.600 -0.013 0.000 1.160 291 S CA -0.131 58.067 58.200 -0.003 0.000 1.069 291 S CB 0.141 63.341 63.200 -0.000 0.000 1.012 291 S HN 0.820 nan 8.310 nan 0.000 0.510 292 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 1.415 176.099 174.700 -0.027 0.000 0.984 292 T CA -0.736 61.335 62.100 -0.049 0.000 1.049 292 T CB 1.241 70.074 68.868 -0.059 0.000 0.947 292 T HN 0.600 nan 8.240 nan 0.000 0.472 293 K N 1.936 122.292 120.400 -0.072 0.000 2.362 293 K HA -0.173 4.147 4.320 -0.000 0.000 0.202 293 K C 0.654 177.409 176.600 0.258 0.000 1.045 293 K CA 1.680 57.993 56.287 0.045 0.000 0.936 293 K CB -0.055 32.449 32.500 0.007 0.000 0.747 293 K HN 0.773 nan 8.250 nan 0.000 0.467 294 H N -1.864 117.214 119.070 0.013 0.000 2.923 294 H HA 0.299 4.855 4.556 -0.000 0.000 0.268 294 H C 0.495 175.830 175.328 0.013 0.000 1.148 294 H CA -0.637 55.419 56.048 0.012 0.000 1.146 294 H CB 1.241 31.011 29.762 0.013 0.000 1.607 294 H HN 0.344 nan 8.280 nan 0.000 0.566 295 G N 0.742 109.604 108.800 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 -1.647 173.273 174.900 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 1.014 120.631 119.600 0.029 0.000 2.181 296 M HA 0.568 5.048 4.480 -0.000 0.000 0.323 296 M C -0.528 175.784 176.300 0.020 0.000 1.004 296 M CA -0.676 54.635 55.300 0.020 0.000 0.941 296 M CB 1.397 34.009 32.600 0.020 0.000 1.579 296 M HN 0.338 nan 8.290 nan 0.000 0.427 297 V N 3.745 123.667 119.914 0.013 0.000 2.581 297 V HA 0.442 4.562 4.120 -0.000 0.000 0.303 297 V C 0.075 176.180 176.094 0.018 0.000 1.041 297 V CA -0.952 61.357 62.300 0.015 0.000 0.907 297 V CB 2.363 34.191 31.823 0.008 0.000 0.994 297 V HN 0.680 nan 8.190 nan 0.000 0.442 298 K N 2.173 122.587 120.400 0.024 0.000 2.281 298 K HA 0.262 4.582 4.320 -0.000 0.000 0.272 298 K C 1.041 177.659 176.600 0.029 0.000 1.048 298 K CA -0.091 56.212 56.287 0.027 0.000 0.898 298 K CB 1.553 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 -0.129 4.221 4.350 -0.000 0.000 0.269 299 T C 1.077 175.799 174.700 0.036 0.000 1.127 299 T CA 0.878 63.015 62.100 0.061 0.000 1.107 299 T CB -0.057 68.881 68.868 0.116 0.000 0.898 299 T HN 0.379 nan 8.240 nan 0.000 0.517 300 D N 1.844 122.225 120.400 -0.032 0.000 2.263 300 D HA -0.181 4.459 4.640 -0.000 0.000 0.193 300 D C 1.102 177.131 176.300 -0.452 0.000 1.013 300 D CA 1.596 55.471 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 0.736 nan 8.370 nan 0.000 0.449 301 H N -1.851 117.212 119.070 -0.012 0.000 2.785 301 H HA 0.359 4.915 4.556 -0.000 0.000 0.268 301 H C 0.158 175.458 175.328 -0.047 0.000 1.153 301 H CA -0.464 55.564 56.048 -0.033 0.000 1.111 301 H CB 0.592 30.304 29.762 -0.084 0.000 1.633 301 H HN 0.028 nan 8.280 nan 0.000 0.576 302 I N 1.660 122.235 120.570 0.007 0.000 2.692 302 I HA -0.059 4.111 4.170 -0.000 0.000 0.284 302 I C -0.069 175.949 176.117 -0.164 0.000 1.159 302 I CA -0.346 60.874 61.300 -0.133 0.000 1.423 302 I CB 0.662 38.493 38.000 -0.280 0.000 1.380 302 I HN 0.090 nan 8.210 nan 0.000 0.580 303 L N 7.352 128.458 121.223 -0.196 0.000 2.276 303 L HA 0.445 4.785 4.340 -0.000 0.000 0.286 303 L C -1.147 175.578 176.870 -0.242 0.000 1.061 303 L CA 0.377 55.165 54.840 -0.087 0.000 0.807 303 L CB 0.448 42.515 42.059 0.014 0.000 1.177 303 L HN 0.215 nan 8.230 nan 0.000 0.429 304 F N 5.877 125.851 119.950 0.040 0.000 2.444 304 F HA 0.534 5.061 4.527 -0.000 0.000 0.342 304 F C 0.061 175.877 175.800 0.026 0.000 1.121 304 F CA -0.393 57.621 58.000 0.023 0.000 0.997 304 F CB 1.400 40.391 39.000 -0.015 0.000 1.130 304 F HN 0.267 nan 8.300 nan 0.000 0.454 305 I N 3.912 124.591 120.570 0.182 0.000 2.464 305 I HA 0.429 4.599 4.170 -0.000 0.000 0.277 305 I C -0.155 175.869 176.117 -0.154 0.000 1.040 305 I CA -0.585 60.771 61.300 0.093 0.000 1.153 305 I CB 0.981 39.117 38.000 0.226 0.000 1.274 305 I HN 0.638 nan 8.210 nan 0.000 0.469 306 A N 4.744 127.503 122.820 -0.102 0.000 2.322 306 A HA 0.768 5.088 4.320 -0.000 0.000 0.269 306 A C 0.141 177.604 177.584 -0.202 0.000 1.094 306 A CA -0.284 51.639 52.037 -0.189 0.000 0.807 306 A CB 0.735 19.711 19.000 -0.041 0.000 1.047 306 A HN 0.702 nan 8.150 nan 0.000 0.487 307 S N 0.246 115.807 115.700 -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 -0.022 58.156 58.200 -0.036 0.000 0.947 307 S CB 1.512 64.720 63.200 0.013 0.000 1.053 307 S HN 1.887 nan 8.310 nan 0.000 0.482 308 G N 0.323 109.222 108.800 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 0.511 175.440 174.900 0.048 0.000 1.411 308 G CA -0.336 44.706 45.100 -0.097 0.000 0.991 308 G HN 1.103 nan 8.290 nan 0.000 0.509 309 A N 1.422 124.166 122.820 -0.126 0.000 1.873 309 A HA 0.277 4.597 4.320 -0.000 0.000 0.215 309 A C 1.347 179.018 177.584 0.146 0.000 1.186 309 A CA 1.540 53.585 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 1.467 nan 8.150 nan 0.000 0.442 310 F N -1.520 118.440 119.950 0.017 0.000 3.084 310 F HA -0.305 4.222 4.527 -0.000 0.000 0.286 310 F C 1.572 177.378 175.800 0.010 0.000 0.855 310 F CA 0.820 58.827 58.000 0.011 0.000 1.091 310 F CB -1.856 37.150 39.000 0.009 0.000 1.177 310 F HN 0.289 nan 8.300 nan 0.000 0.542 311 Q N -0.097 119.755 119.800 0.086 0.000 2.020 311 Q HA -0.149 4.191 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 1.550 57.391 55.803 0.062 0.000 0.838 311 Q CB -0.153 28.600 28.738 0.025 0.000 0.899 311 Q HN 0.496 nan 8.270 nan 0.000 0.423 312 I N -0.250 120.333 120.570 0.022 0.000 2.406 312 I HA -0.034 4.136 4.170 -0.000 0.000 0.249 312 I C 0.934 177.080 176.117 0.049 0.000 1.122 312 I CA 0.519 61.831 61.300 0.020 0.000 1.431 312 I CB -0.607 37.390 38.000 -0.005 0.000 1.087 312 I HN -0.061 nan 8.210 nan 0.000 0.424 313 A N 0.383 123.251 122.820 0.079 0.000 2.423 313 A HA 0.631 4.951 4.320 -0.000 0.000 0.304 313 A C -0.263 177.541 177.584 0.367 0.000 1.104 313 A CA -0.588 51.538 52.037 0.150 0.000 0.757 313 A CB 1.614 20.671 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 54.501 56.287 0.181 0.000 0.816 314 K CB 2.005 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 -0.192 nan 4.420 nan 0.000 0.223 315 P C 0.696 177.928 177.300 -0.113 0.000 1.144 315 P CA 1.159 64.026 63.100 -0.387 0.000 0.783 315 P CB 0.195 31.536 31.700 -0.599 0.000 0.771 316 S N -2.153 113.502 115.700 -0.076 0.000 2.561 316 S HA -0.057 4.413 4.470 -0.000 0.000 0.225 316 S C 1.423 176.023 174.600 0.000 0.000 0.977 316 S CA 0.689 58.868 58.200 -0.036 0.000 0.926 316 S CB -0.713 62.467 63.200 -0.033 0.000 0.769 316 S HN 0.097 nan 8.310 nan 0.000 0.533 317 D N 0.722 121.143 120.400 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 0.007 54.035 54.000 0.048 0.000 0.873 317 D CB -0.178 40.667 40.800 0.076 0.000 0.935 317 D HN 0.297 nan 8.370 nan 0.000 0.521 318 L N 1.153 122.409 121.223 0.056 0.000 2.492 318 L HA 0.006 4.346 4.340 -0.000 0.000 0.280 318 L C 0.319 177.195 176.870 0.009 0.000 1.240 318 L CA -0.232 54.634 54.840 0.045 0.000 0.831 318 L CB 0.224 42.310 42.059 0.044 0.000 1.100 318 L HN -0.122 nan 8.230 nan 0.000 0.505 319 I N 5.420 125.988 120.570 -0.003 0.000 2.710 319 I HA 0.053 4.223 4.170 -0.000 0.000 0.286 319 I C -1.348 174.754 176.117 -0.024 0.000 1.181 319 I CA -1.231 60.058 61.300 -0.017 0.000 1.430 319 I CB 0.605 38.589 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 -1.312 118.864 120.200 -0.040 0.000 2.160 321 E HA -0.163 4.187 4.350 -0.000 0.000 0.195 321 E C 1.812 178.376 176.600 -0.060 0.000 0.991 321 E CA 0.833 57.204 56.400 -0.049 0.000 0.810 321 E CB -1.028 28.639 29.700 -0.056 0.000 0.742 321 E HN 0.129 nan 8.360 nan 0.000 0.466 322 L N 0.607 121.793 121.223 -0.061 0.000 2.068 322 L HA -0.091 4.249 4.340 -0.000 0.000 0.204 322 L C 1.968 178.805 176.870 -0.056 0.000 1.076 322 L CA 1.666 56.463 54.840 -0.071 0.000 0.753 322 L CB -0.544 41.476 42.059 -0.064 0.000 0.910 322 L HN 0.101 nan 8.230 nan 0.000 0.439 323 Q N -0.873 118.901 119.800 -0.043 0.000 2.112 323 Q HA -0.210 4.130 4.340 -0.000 0.000 0.206 323 Q C 2.033 178.010 176.000 -0.040 0.000 0.987 323 Q CA 1.560 57.338 55.803 -0.041 0.000 0.858 323 Q CB -0.610 28.105 28.738 -0.038 0.000 0.905 323 Q HN 0.669 nan 8.270 nan 0.000 0.420 324 G N 0.519 109.295 108.800 -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 1.393 176.273 174.900 -0.035 0.000 1.141 324 G CA 0.449 45.528 45.100 -0.034 0.000 0.763 324 G HN 0.091 nan 8.290 nan 0.000 0.554 325 R N -0.780 119.692 120.500 -0.048 0.000 2.391 325 R HA 0.357 4.697 4.340 -0.000 0.000 0.249 325 R C -0.185 176.093 176.300 -0.035 0.000 0.957 325 R CA -0.138 55.932 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 0.185 nan 8.270 nan 0.000 0.526 326 L N 0.913 122.120 121.223 -0.027 0.000 2.913 326 L HA 0.311 4.651 4.340 -0.000 0.000 0.283 326 L C -1.735 175.128 176.870 -0.011 0.000 1.336 326 L CA -1.591 53.241 54.840 -0.013 0.000 0.815 326 L CB 1.628 43.672 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 0.733 32.438 31.700 0.008 0.000 0.771 328 I N 0.438 121.014 120.570 0.009 0.000 2.378 328 I HA 0.290 4.460 4.170 -0.000 0.000 0.291 328 I C 0.520 176.638 176.117 0.002 0.000 0.992 328 I CA -0.942 60.365 61.300 0.012 0.000 1.154 328 I CB 1.524 39.542 38.000 0.031 0.000 1.315 328 I HN -0.274 nan 8.210 nan 0.000 0.448 329 R N 5.149 125.644 120.500 -0.008 0.000 2.637 329 R HA 0.784 5.124 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 2.443 32.711 30.300 -0.054 0.000 1.160 329 R HN 0.408 nan 8.270 nan 0.000 0.457 330 V N 0.982 120.901 119.914 0.007 0.000 2.969 330 V HA 0.334 4.454 4.120 -0.000 0.000 0.304 330 V C -1.115 175.000 176.094 0.036 0.000 1.192 330 V CA -0.665 61.650 62.300 0.026 0.000 0.962 330 V CB 2.554 34.403 31.823 0.044 0.000 1.045 330 V HN 0.852 nan 8.190 nan 0.000 0.428 331 E N 3.828 124.050 120.200 0.037 0.000 2.207 331 E HA 0.728 5.078 4.350 -0.000 0.000 0.270 331 E C -1.854 174.781 176.600 0.059 0.000 0.927 331 E CA -0.734 55.695 56.400 0.048 0.000 0.799 331 E CB 1.921 31.641 29.700 0.035 0.000 1.172 331 E HN 0.574 nan 8.360 nan 0.000 0.404 332 L N 2.794 124.060 121.223 0.072 0.000 2.362 332 L HA 0.362 4.702 4.340 -0.000 0.000 0.271 332 L C -0.447 176.462 176.870 0.065 0.000 1.002 332 L CA -0.654 54.229 54.840 0.072 0.000 0.818 332 L CB 1.825 43.937 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 55.447 55.803 0.047 0.000 0.906 333 Q CB 1.398 30.157 28.738 0.035 0.000 1.215 333 Q HN 0.721 nan 8.270 nan 0.000 0.478 334 A N 1.200 124.045 122.820 0.042 0.000 2.386 334 A HA 0.398 4.718 4.320 -0.000 0.000 0.248 334 A C -0.648 176.949 177.584 0.022 0.000 1.082 334 A CA -0.342 51.718 52.037 0.038 0.000 0.789 334 A CB -0.008 19.008 19.000 0.027 0.000 1.025 334 A HN 0.654 nan 8.150 nan 0.000 0.490 335 L N 1.443 122.673 121.223 0.013 0.000 2.350 335 L HA 0.408 4.748 4.340 -0.000 0.000 0.275 335 L C 1.100 177.840 176.870 -0.216 0.000 1.099 335 L CA -0.449 54.358 54.840 -0.055 0.000 0.808 335 L CB 1.234 43.329 42.059 0.059 0.000 1.149 335 L HN 0.908 nan 8.230 nan 0.000 0.442 336 T N -2.513 111.919 114.554 -0.204 0.000 2.927 336 T HA 0.199 4.549 4.350 -0.000 0.000 0.281 336 T C 1.111 175.583 174.700 -0.380 0.000 0.998 336 T CA -0.572 61.400 62.100 -0.214 0.000 1.019 336 T CB 1.469 70.264 68.868 -0.122 0.000 1.061 336 T HN 0.621 nan 8.240 nan 0.000 0.518 337 T N 1.217 115.556 114.554 -0.358 0.000 2.699 337 T HA -0.187 4.163 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 1.837 63.764 62.100 -0.289 0.000 1.147 337 T CB -0.694 67.963 68.868 -0.352 0.000 0.862 337 T HN 0.738 nan 8.240 nan 0.000 0.446 338 S N 0.984 116.611 115.700 -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 1.600 59.768 58.200 -0.053 0.000 1.018 338 S CB -0.688 62.475 63.200 -0.061 0.000 0.876 338 S HN 0.377 nan 8.310 nan 0.000 0.448 339 D N 0.514 120.898 120.400 -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 -1.155 37.859 39.000 0.024 0.000 0.978 340 F HN 0.104 nan 8.300 nan 0.000 0.474 341 E N -0.131 120.178 120.200 0.182 0.000 2.114 341 E HA -0.265 4.085 4.350 -0.000 0.000 0.199 341 E C 2.245 178.866 176.600 0.035 0.000 1.008 341 E CA 1.689 58.130 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 0.428 120.956 120.500 0.048 0.000 2.073 342 R HA -0.092 4.248 4.340 -0.000 0.000 0.234 342 R C 2.520 178.832 176.300 0.020 0.000 1.134 342 R CA 1.201 57.316 56.100 0.026 0.000 0.952 342 R CB -0.452 29.865 30.300 0.028 0.000 0.850 342 R HN 0.198 nan 8.270 nan 0.000 0.433 343 I N 0.882 121.480 120.570 0.046 0.000 2.151 343 I HA -0.313 3.857 4.170 -0.000 0.000 0.243 343 I C 2.031 178.131 176.117 -0.028 0.000 1.080 343 I CA 1.064 62.376 61.300 0.022 0.000 1.339 343 I CB -0.361 37.660 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 2.536 179.336 176.870 -0.116 0.000 1.079 344 L CA 2.706 57.471 54.840 -0.126 0.000 0.758 344 L CB -1.616 40.343 42.059 -0.167 0.000 0.891 344 L HN 0.564 nan 8.230 nan 0.000 0.433 345 T N -6.748 107.763 114.554 -0.071 0.000 3.125 345 T HA 0.071 4.421 4.350 -0.000 0.000 0.252 345 T C 1.580 176.263 174.700 -0.028 0.000 0.981 345 T CA 0.090 62.159 62.100 -0.052 0.000 1.069 345 T CB -0.077 68.766 68.868 -0.042 0.000 1.091 345 T HN 0.185 nan 8.240 nan 0.000 0.460 346 E N 2.172 122.359 120.200 -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 -1.481 28.209 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 0.328 32.023 31.700 -0.007 0.000 0.806 348 N N 2.053 120.666 118.700 -0.145 0.000 2.520 348 N HA -0.061 4.679 4.740 -0.000 0.000 0.185 348 N C 0.676 176.163 175.510 -0.039 0.000 1.068 348 N CA 1.006 53.994 53.050 -0.103 0.000 0.911 348 N CB -0.352 38.048 38.487 -0.146 0.000 0.961 348 N HN 0.324 nan 8.380 nan 0.000 0.446 349 A N -0.122 122.695 122.820 -0.005 0.000 2.643 349 A HA 0.381 4.700 4.320 -0.000 0.000 0.295 349 A C 0.457 178.063 177.584 0.038 0.000 1.065 349 A CA -0.366 51.691 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 0.326 nan 8.150 nan 0.000 0.516 350 S N 0.231 115.944 115.700 0.021 0.000 2.540 350 S HA 0.014 4.484 4.470 -0.000 0.000 0.272 350 S C 1.502 176.123 174.600 0.035 0.000 1.357 350 S CA 0.364 58.576 58.200 0.020 0.000 1.011 350 S CB -0.176 63.019 63.200 -0.009 0.000 0.852 350 S HN 1.044 nan 8.310 nan 0.000 0.535 351 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 0.082 0.000 1.100 351 I CA 2.035 63.383 61.300 0.081 0.000 1.374 351 I CB -1.600 36.470 38.000 0.117 0.000 1.057 351 I HN 0.687 nan 8.210 nan 0.000 0.413 352 T N 1.401 115.939 114.554 -0.026 0.000 2.720 352 T HA -0.100 4.250 4.350 -0.000 0.000 0.268 352 T C 2.002 176.770 174.700 0.113 0.000 1.037 352 T CA 1.845 63.901 62.100 -0.074 0.000 1.144 352 T CB -0.269 68.417 68.868 -0.303 0.000 0.864 352 T HN 0.275 nan 8.240 nan 0.000 0.444 353 V N 1.217 121.175 119.914 0.072 0.000 2.358 353 V HA -0.175 3.945 4.120 -0.000 0.000 0.246 353 V C 2.571 178.718 176.094 0.089 0.000 1.047 353 V CA 1.628 63.978 62.300 0.082 0.000 1.035 353 V CB -0.580 31.269 31.823 0.043 0.000 0.658 353 V HN 0.542 nan 8.190 nan 0.000 0.452 354 Q N -1.284 118.563 119.800 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 2.193 58.020 55.803 0.040 0.000 0.840 354 Q CB -0.307 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 1.376 121.715 120.300 0.064 0.000 2.145 355 Y HA -0.281 4.269 4.550 -0.000 0.000 0.286 355 Y C 2.501 178.456 175.900 0.092 0.000 1.145 355 Y CA 1.874 60.029 58.100 0.093 0.000 1.148 355 Y CB -0.015 38.536 38.460 0.152 0.000 0.981 355 Y HN -0.015 nan 8.280 nan 0.000 0.507 356 K N -0.137 120.432 120.400 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 1.472 57.862 56.287 0.173 0.000 0.927 356 K CB -0.428 32.168 32.500 0.160 0.000 0.712 356 K HN 0.270 nan 8.250 nan 0.000 0.441 357 A N 1.225 124.075 122.820 0.049 0.000 1.858 357 A HA -0.152 4.168 4.320 -0.000 0.000 0.216 357 A C 2.200 179.771 177.584 -0.022 0.000 1.190 357 A CA 1.614 53.656 52.037 0.008 0.000 0.617 357 A CB -0.879 18.122 19.000 0.001 0.000 0.827 357 A HN 0.369 nan 8.150 nan 0.000 0.443 358 L N -1.065 120.121 121.223 -0.063 0.000 2.043 358 L HA -0.269 4.071 4.340 -0.000 0.000 0.212 358 L C 2.856 179.681 176.870 -0.074 0.000 1.075 358 L CA 1.503 56.277 54.840 -0.111 0.000 0.752 358 L CB -0.398 41.512 42.059 -0.249 0.000 0.891 358 L HN 0.397 nan 8.230 nan 0.000 0.432 359 M N -1.171 118.408 119.600 -0.035 0.000 2.175 359 M HA -0.124 4.356 4.480 -0.000 0.000 0.264 359 M C 2.560 178.856 176.300 -0.006 0.000 1.063 359 M CA 1.730 57.032 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 -0.086 122.732 122.820 -0.005 0.000 1.917 360 A HA -0.195 4.125 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 54.496 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 -0.767 113.775 114.554 -0.021 0.000 2.680 361 T HA -0.211 4.139 4.350 -0.000 0.000 0.268 361 T C 1.599 176.285 174.700 -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 -0.269 119.917 120.200 -0.024 0.000 2.403 362 E HA 0.310 4.660 4.350 -0.000 0.000 0.187 362 E C 1.083 177.671 176.600 -0.019 0.000 1.073 362 E CA 0.361 56.747 56.400 -0.023 0.000 0.888 362 E CB -0.514 29.172 29.700 -0.024 0.000 1.035 362 E HN 0.470 nan 8.360 nan 0.000 0.471 363 G N 0.088 108.878 108.800 -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 -0.097 174.795 174.900 -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 -0.233 119.673 119.914 -0.014 0.000 2.540 364 V HA 0.552 4.672 4.120 -0.000 0.000 0.302 364 V C 0.048 176.129 176.094 -0.023 0.000 1.035 364 V CA -1.147 61.142 62.300 -0.017 0.000 0.873 364 V CB 2.046 33.861 31.823 -0.013 0.000 0.992 364 V HN 0.353 nan 8.190 nan 0.000 0.428 365 N N 4.180 122.859 118.700 -0.034 0.000 2.437 365 N HA 0.476 5.216 4.740 -0.000 0.000 0.259 365 N C -0.886 174.576 175.510 -0.079 0.000 0.983 365 N CA -0.379 52.645 53.050 -0.043 0.000 0.937 365 N CB 0.590 39.054 38.487 -0.038 0.000 1.122 365 N HN 0.494 nan 8.380 nan 0.000 0.499 366 I N 1.980 122.495 120.570 -0.093 0.000 2.498 366 I HA 0.427 4.597 4.170 -0.000 0.000 0.301 366 I C -0.052 175.932 176.117 -0.221 0.000 0.984 366 I CA -0.490 60.690 61.300 -0.199 0.000 1.204 366 I CB 1.562 39.440 38.000 -0.203 0.000 1.362 366 I HN 0.456 nan 8.210 nan 0.000 0.471 367 E N 4.827 124.812 120.200 -0.358 0.000 2.275 367 E HA 0.404 4.754 4.350 -0.000 0.000 0.270 367 E C -1.558 174.789 176.600 -0.421 0.000 0.882 367 E CA -0.474 55.770 56.400 -0.261 0.000 0.758 367 E CB 2.347 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 1.044 120.961 119.950 -0.055 0.000 2.385 368 F HA 0.232 4.759 4.527 -0.000 0.000 0.360 368 F C 1.237 177.013 175.800 -0.039 0.000 1.122 368 F CA -0.308 57.657 58.000 -0.060 0.000 1.090 368 F CB 1.587 40.555 39.000 -0.053 0.000 1.150 368 F HN 0.075 nan 8.300 nan 0.000 0.472 369 T N 2.819 117.440 114.554 0.112 0.000 2.898 369 T HA -0.013 4.337 4.350 -0.000 0.000 0.301 369 T C 0.987 175.742 174.700 0.091 0.000 1.049 369 T CA -0.355 61.788 62.100 0.072 0.000 1.095 369 T CB 0.598 69.490 68.868 0.040 0.000 0.976 369 T HN 0.533 nan 8.240 nan 0.000 0.539 370 D N 1.556 121.991 120.400 0.057 0.000 2.097 370 D HA -0.068 4.572 4.640 -0.000 0.000 0.195 370 D C 2.233 178.559 176.300 0.044 0.000 0.989 370 D CA 1.211 55.238 54.000 0.045 0.000 0.827 370 D CB -0.331 40.486 40.800 0.027 0.000 0.966 370 D HN 0.412 nan 8.370 nan 0.000 0.456 371 S N 0.314 116.039 115.700 0.041 0.000 2.419 371 S HA -0.083 4.387 4.470 -0.000 0.000 0.233 371 S C 2.050 176.685 174.600 0.057 0.000 1.016 371 S CA 1.066 59.290 58.200 0.039 0.000 0.974 371 S CB -0.475 62.746 63.200 0.035 0.000 0.786 371 S HN 0.424 nan 8.310 nan 0.000 0.492 372 G N 2.219 111.067 108.800 0.080 0.000 2.404 372 G HA2 -0.115 3.844 3.960 -0.000 0.000 0.215 372 G HA3 -0.115 3.844 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 0.567 45.737 45.100 0.116 0.000 0.780 372 G HN 0.396 nan 8.290 nan 0.000 0.537 373 I N 1.863 122.480 120.570 0.079 0.000 2.127 373 I HA -0.193 3.977 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 1.915 63.217 61.300 0.003 0.000 1.334 373 I CB -0.954 37.037 38.000 -0.015 0.000 1.040 373 I HN 0.366 nan 8.210 nan 0.000 0.405 374 K N 1.356 121.771 120.400 0.026 0.000 2.044 374 K HA -0.264 4.056 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 1.956 58.257 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 0.003 nan 8.250 nan 0.000 0.443 375 R N 0.855 121.382 120.500 0.045 0.000 2.081 375 R HA 0.030 4.370 4.340 -0.000 0.000 0.235 375 R C 2.248 178.587 176.300 0.066 0.000 1.131 375 R CA 1.651 57.786 56.100 0.058 0.000 0.960 375 R CB -0.335 30.007 30.300 0.071 0.000 0.856 375 R HN 0.363 nan 8.270 nan 0.000 0.436 376 I N -0.184 120.417 120.570 0.052 0.000 2.142 376 I HA -0.287 3.883 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 1.395 62.713 61.300 0.030 0.000 1.343 376 I CB -0.545 37.435 38.000 -0.035 0.000 1.046 376 I HN 0.283 nan 8.210 nan 0.000 0.405 377 A N 0.718 123.578 122.820 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 1.964 54.106 52.037 0.176 0.000 0.624 377 A CB -0.739 18.370 19.000 0.181 0.000 0.822 377 A HN 0.482 nan 8.150 nan 0.000 0.444 378 E N -0.215 120.078 120.200 0.156 0.000 2.058 378 E HA -0.178 4.172 4.350 -0.000 0.000 0.194 378 E C 2.376 179.121 176.600 0.243 0.000 0.997 378 E CA 0.990 57.483 56.400 0.155 0.000 0.801 378 E CB -0.410 29.326 29.700 0.059 0.000 0.746 378 E HN 0.625 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 0.189 0.000 1.209 379 A CA 2.423 54.554 52.037 0.155 0.000 0.639 379 A CB -1.143 17.918 19.000 0.102 0.000 0.835 379 A HN 0.329 nan 8.150 nan 0.000 0.450 380 A N -1.984 120.938 122.820 0.171 0.000 1.927 380 A HA -0.263 4.057 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 1.923 54.050 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 0.093 121.567 121.300 0.290 0.000 2.355 381 W HA -0.199 4.461 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 2.048 59.525 57.345 0.219 0.000 1.284 381 W CB -0.177 29.338 29.460 0.092 0.000 1.145 381 W HN 0.399 nan 8.180 nan 0.000 0.502 382 Q N 0.411 120.525 119.800 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 2.789 58.799 55.803 0.345 0.000 0.846 382 Q CB -1.031 27.877 28.738 0.284 0.000 0.902 382 Q HN 0.255 nan 8.270 nan 0.000 0.421 383 V N 0.862 120.823 119.914 0.080 0.000 2.287 383 V HA -0.303 3.817 4.120 -0.000 0.000 0.248 383 V C 1.934 177.998 176.094 -0.049 0.000 1.053 383 V CA 2.201 64.514 62.300 0.021 0.000 1.027 383 V CB -0.772 31.072 31.823 0.034 0.000 0.646 383 V HN 0.495 nan 8.190 nan 0.000 0.447 384 N N -0.723 117.932 118.700 -0.075 0.000 2.205 384 N HA -0.231 4.509 4.740 -0.000 0.000 0.186 384 N C 1.954 177.302 175.510 -0.270 0.000 1.015 384 N CA 1.316 54.279 53.050 -0.145 0.000 0.862 384 N CB -0.015 38.401 38.487 -0.118 0.000 0.986 384 N HN 0.592 nan 8.380 nan 0.000 0.429 385 E N 0.138 120.085 120.200 -0.422 0.000 2.140 385 E HA -0.071 4.279 4.350 -0.000 0.000 0.191 385 E C 1.750 178.221 176.600 -0.215 0.000 0.973 385 E CA 0.796 56.917 56.400 -0.464 0.000 0.829 385 E CB 0.207 29.397 29.700 -0.849 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 1.849 176.421 174.600 -0.046 0.000 1.020 386 S CA 1.298 59.467 58.200 -0.052 0.000 0.965 386 S CB -0.170 63.027 63.200 -0.005 0.000 0.798 386 S HN 0.360 nan 8.310 nan 0.000 0.488 387 T N -0.223 114.297 114.554 -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 -0.510 61.563 62.100 -0.045 0.000 1.490 387 T CB -0.053 68.796 68.868 -0.032 0.000 2.555 387 T HN 0.284 nan 8.240 nan 0.000 0.410 388 E N 1.300 121.464 120.200 -0.061 0.000 2.256 388 E HA 0.377 4.727 4.350 -0.000 0.000 0.268 388 E C -1.437 175.125 176.600 -0.064 0.000 0.877 388 E CA -0.524 55.840 56.400 -0.060 0.000 0.757 388 E CB 2.156 31.828 29.700 -0.048 0.000 1.183 388 E HN 0.511 nan 8.360 nan 0.000 0.418 389 N N 3.605 122.262 118.700 -0.073 0.000 2.401 389 N HA 0.121 4.861 4.740 -0.000 0.000 0.255 389 N C 0.459 175.957 175.510 -0.019 0.000 1.110 389 N CA -0.046 52.965 53.050 -0.065 0.000 0.949 389 N CB 0.348 38.781 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 0.841 176.987 176.117 0.048 0.000 1.509 390 I CA -0.531 60.780 61.300 0.018 0.000 1.126 390 I CB -0.089 37.915 38.000 0.006 0.000 1.115 390 I HN 0.617 nan 8.210 nan 0.000 0.424 391 G N 1.835 110.692 108.800 0.095 0.000 2.645 391 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.246 391 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.246 391 G C 0.830 175.788 174.900 0.096 0.000 1.322 391 G CA 0.360 45.566 45.100 0.176 0.000 0.898 391 G HN 0.774 nan 8.290 nan 0.000 0.573 392 A N -0.614 122.243 122.820 0.062 0.000 2.093 392 A HA -0.156 4.164 4.320 -0.000 0.000 0.222 392 A C 2.460 179.825 177.584 -0.366 0.000 1.162 392 A CA 2.431 54.305 52.037 -0.271 0.000 0.655 392 A CB -0.473 18.472 19.000 -0.091 0.000 0.805 392 A HN 0.762 nan 8.150 nan 0.000 0.461 393 R N -1.141 119.299 120.500 -0.101 0.000 2.119 393 R HA -0.228 4.112 4.340 -0.000 0.000 0.246 393 R C 2.360 178.590 176.300 -0.116 0.000 1.146 393 R CA 1.770 57.895 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 1.195 121.593 120.500 -0.171 0.000 2.139 394 R HA -0.134 4.206 4.340 -0.000 0.000 0.243 394 R C 2.189 178.331 176.300 -0.264 0.000 1.145 394 R CA 1.202 57.203 56.100 -0.165 0.000 0.976 394 R CB -0.396 29.829 30.300 -0.125 0.000 0.866 394 R HN 0.215 nan 8.270 nan 0.000 0.449 395 L N -0.586 120.329 121.223 -0.512 0.000 1.989 395 L HA -0.284 4.056 4.340 -0.000 0.000 0.211 395 L C 2.428 179.096 176.870 -0.337 0.000 1.071 395 L CA 1.708 56.241 54.840 -0.511 0.000 0.749 395 L CB -0.944 40.700 42.059 -0.690 0.000 0.890 395 L HN 0.428 nan 8.230 nan 0.000 0.431 396 H N -0.748 118.258 119.070 -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 -0.986 28.759 29.762 -0.028 0.000 1.368 396 H HN 0.346 nan 8.280 nan 0.000 0.495 397 T N 1.282 115.883 114.554 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 1.594 121.502 119.914 -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 1.567 63.862 62.300 -0.007 0.000 1.010 398 V CB -0.776 31.031 31.823 -0.027 0.000 0.637 398 V HN 0.323 nan 8.190 nan 0.000 0.444 399 L N 0.312 121.502 121.223 -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 41.321 42.059 -0.120 0.000 0.893 399 L HN 0.396 nan 8.230 nan 0.000 0.433 400 E N -0.663 119.553 120.200 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 0.101 0.000 0.809 400 E CB -0.152 29.640 29.700 0.154 0.000 0.756 400 E HN 0.373 nan 8.360 nan 0.000 0.459 401 R N 0.150 120.693 120.500 0.071 0.000 2.073 401 R HA -0.019 4.321 4.340 -0.000 0.000 0.229 401 R C 2.160 178.520 176.300 0.100 0.000 1.120 401 R CA 1.192 57.344 56.100 0.086 0.000 0.967 401 R CB -1.059 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 -0.104 121.161 121.223 0.071 0.000 2.079 402 L HA -0.048 4.292 4.340 -0.000 0.000 0.210 402 L C 1.554 178.452 176.870 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 0.235 nan 8.230 nan 0.000 0.433 403 M N -1.225 118.359 119.600 -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 0.122 0.000 1.131 403 M CA 0.394 55.665 55.300 -0.049 0.000 1.032 403 M CB -0.558 31.800 32.600 -0.402 0.000 1.513 403 M HN 0.361 nan 8.290 nan 0.000 0.488 404 E N 1.344 121.636 120.200 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 1.808 58.318 56.400 0.183 0.000 0.845 404 E CB -0.040 29.745 29.700 0.142 0.000 0.772 404 E HN 0.527 nan 8.360 nan 0.000 0.462 405 E N 0.277 120.605 120.200 0.214 0.000 2.086 405 E HA -0.265 4.085 4.350 -0.000 0.000 0.205 405 E C 2.200 178.950 176.600 0.249 0.000 1.027 405 E CA 1.569 58.107 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 0.466 121.170 120.570 0.224 0.000 2.113 406 I HA -0.277 3.893 4.170 -0.000 0.000 0.238 406 I C 2.735 178.957 176.117 0.175 0.000 1.070 406 I CA 1.023 62.423 61.300 0.167 0.000 1.332 406 I CB -0.519 37.529 38.000 0.080 0.000 1.044 406 I HN 0.085 nan 8.210 nan 0.000 0.402 407 S N -0.078 115.752 115.700 0.216 0.000 2.413 407 S HA -0.307 4.163 4.470 -0.000 0.000 0.237 407 S C 2.075 176.779 174.600 0.174 0.000 1.044 407 S CA 1.881 60.211 58.200 0.217 0.000 1.024 407 S CB -0.461 62.909 63.200 0.283 0.000 0.829 407 S HN 0.493 nan 8.310 nan 0.000 0.475 408 Y N 1.496 121.851 120.300 0.091 0.000 2.201 408 Y HA 0.065 4.615 4.550 -0.000 0.000 0.292 408 Y C 1.928 177.861 175.900 0.055 0.000 1.119 408 Y CA 1.702 59.842 58.100 0.067 0.000 1.127 408 Y CB -0.310 38.191 38.460 0.067 0.000 1.019 408 Y HN 0.245 nan 8.280 nan 0.000 0.514 409 D N 0.427 120.931 120.400 0.174 0.000 2.312 409 D HA -0.052 4.588 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 0.895 54.944 54.000 0.082 0.000 0.877 409 D CB -0.534 40.357 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 1.883 410 A HA -0.368 3.952 4.320 -0.000 0.000 0.226 410 A C 2.346 179.919 177.584 -0.019 0.000 1.512 410 A CA 3.584 55.626 52.037 0.008 0.000 0.738 410 A CB -1.332 17.674 19.000 0.011 0.000 0.848 410 A HN 0.376 nan 8.150 nan 0.000 0.477 411 S N -0.212 115.459 115.700 -0.048 0.000 2.444 411 S HA -0.247 4.223 4.470 -0.000 0.000 0.244 411 S C 1.207 175.784 174.600 -0.038 0.000 1.025 411 S CA 1.973 60.143 58.200 -0.050 0.000 0.995 411 S CB -0.702 62.453 63.200 -0.075 0.000 0.781 411 S HN 0.629 nan 8.310 nan 0.000 0.496 412 D N 0.803 121.183 120.400 -0.034 0.000 2.271 412 D HA 0.119 4.759 4.640 -0.000 0.000 0.206 412 D C 0.946 177.244 176.300 -0.003 0.000 0.967 412 D CA 0.365 54.355 54.000 -0.016 0.000 0.867 412 D CB -0.093 40.702 40.800 -0.008 0.000 0.960 412 D HN 0.272 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 0.680 177.548 176.870 -0.004 0.000 1.178 413 L CA 0.003 54.845 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 0.254 4.724 4.470 -0.000 0.000 0.315 414 S C 1.523 176.118 174.600 -0.010 0.000 1.236 414 S CA 0.976 59.169 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 3.639 112.432 108.800 -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 0.029 174.922 174.900 -0.012 0.000 0.982 415 G CA 0.289 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 -0.406 119.386 119.800 -0.013 0.000 2.185 416 Q HA 0.485 4.825 4.340 -0.000 0.000 0.225 416 Q C -0.144 175.841 176.000 -0.026 0.000 0.983 416 Q CA -0.491 55.303 55.803 -0.015 0.000 0.950 416 Q CB 0.669 29.401 28.738 -0.010 0.000 1.176 416 Q HN 0.355 nan 8.270 nan 0.000 0.510 417 N N 0.873 119.555 118.700 -0.030 0.000 2.776 417 N HA 0.261 5.001 4.740 -0.000 0.000 0.245 417 N C -0.987 174.486 175.510 -0.063 0.000 1.121 417 N CA -0.224 52.798 53.050 -0.045 0.000 0.852 417 N CB 0.733 39.198 38.487 -0.037 0.000 1.142 417 N HN 0.295 nan 8.380 nan 0.000 0.514 418 I N 1.161 121.677 120.570 -0.089 0.000 2.581 418 I HA 0.145 4.315 4.170 -0.000 0.000 0.288 418 I C 0.976 176.975 176.117 -0.196 0.000 1.047 418 I CA 0.212 61.434 61.300 -0.130 0.000 1.374 418 I CB 1.366 39.272 38.000 -0.157 0.000 1.423 418 I HN 0.263 nan 8.210 nan 0.000 0.549 419 T N 6.605 121.031 114.554 -0.213 0.000 2.930 419 T HA 0.427 4.777 4.350 -0.000 0.000 0.313 419 T C -0.482 174.027 174.700 -0.319 0.000 1.019 419 T CA -0.599 61.355 62.100 -0.243 0.000 1.004 419 T CB 0.141 68.931 68.868 -0.129 0.000 0.987 419 T HN 0.217 nan 8.240 nan 0.000 0.456 420 I N 6.549 126.813 120.570 -0.510 0.000 2.311 420 I HA 0.280 4.450 4.170 -0.000 0.000 0.297 420 I C 0.522 176.530 176.117 -0.182 0.000 1.131 420 I CA -0.431 60.554 61.300 -0.524 0.000 1.289 420 I CB -0.708 36.842 38.000 -0.750 0.000 1.446 420 I HN 0.702 nan 8.210 nan 0.000 0.524 421 D N 4.772 125.147 120.400 -0.042 0.000 2.506 421 D HA 0.442 5.082 4.640 -0.000 0.000 0.254 421 D C 0.975 177.334 176.300 0.099 0.000 1.089 421 D CA -0.733 53.289 54.000 0.037 0.000 1.050 421 D CB 0.919 41.737 40.800 0.029 0.000 1.221 421 D HN 0.252 nan 8.370 nan 0.000 0.589 422 A N -0.065 122.806 122.820 0.085 0.000 2.032 422 A HA -0.219 4.101 4.320 -0.000 0.000 0.221 422 A C 1.404 179.051 177.584 0.106 0.000 1.165 422 A CA 2.015 54.106 52.037 0.091 0.000 0.645 422 A CB -0.913 18.125 19.000 0.063 0.000 0.807 422 A HN 0.593 nan 8.150 nan 0.000 0.453 423 D N -1.706 118.760 120.400 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 55.672 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 1.498 121.837 120.300 0.064 0.000 2.040 424 Y HA -0.312 4.238 4.550 -0.000 0.000 0.275 424 Y C 2.301 178.288 175.900 0.145 0.000 1.171 424 Y CA 1.430 59.593 58.100 0.104 0.000 1.123 424 Y CB -0.681 37.772 38.460 -0.011 0.000 0.963 424 Y HN -0.171 nan 8.280 nan 0.000 0.493 425 V N -0.447 119.679 119.914 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 2.386 64.835 62.300 0.249 0.000 1.016 425 V CB -1.275 30.652 31.823 0.173 0.000 0.639 425 V HN 0.482 nan 8.190 nan 0.000 0.446 426 S N -0.704 115.074 115.700 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 2.243 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 0.634 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 2.037 178.568 176.600 -0.115 0.000 1.049 427 K CA 1.763 58.017 56.287 -0.055 0.000 0.927 427 K CB -0.241 32.190 32.500 -0.116 0.000 0.713 427 K HN 0.538 nan 8.250 nan 0.000 0.443 428 H N -0.607 118.386 119.070 -0.127 0.000 2.403 428 H HA -0.008 4.548 4.556 -0.000 0.000 0.298 428 H C 1.951 177.269 175.328 -0.015 0.000 1.059 428 H CA 1.532 57.527 56.048 -0.089 0.000 1.363 428 H CB 0.302 30.013 29.762 -0.086 0.000 1.410 428 H HN 0.233 nan 8.280 nan 0.000 0.528 429 L N -0.295 121.005 121.223 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 54.862 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 1.626 122.058 120.400 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 1.920 55.946 54.000 0.043 0.000 0.849 430 D CB -0.131 40.689 40.800 0.034 0.000 0.942 430 D HN 0.325 nan 8.370 nan 0.000 0.446 431 A N 0.426 123.256 122.820 0.016 0.000 1.841 431 A HA -0.192 4.128 4.320 -0.000 0.000 0.216 431 A C 2.195 179.791 177.584 0.020 0.000 1.199 431 A CA 1.394 53.436 52.037 0.009 0.000 0.621 431 A CB -0.953 18.041 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 -0.218 4.122 4.340 -0.000 0.000 0.216 432 L C 2.661 179.559 176.870 0.046 0.000 1.074 432 L CA 1.977 56.840 54.840 0.037 0.000 0.763 432 L CB -1.092 40.993 42.059 0.045 0.000 0.890 432 L HN 0.240 nan 8.230 nan 0.000 0.434 433 V N -0.350 119.595 119.914 0.052 0.000 2.317 433 V HA -0.365 3.755 4.120 -0.000 0.000 0.251 433 V C 2.661 178.788 176.094 0.055 0.000 1.065 433 V CA 1.820 64.156 62.300 0.060 0.000 1.049 433 V CB -1.464 30.402 31.823 0.072 0.000 0.651 433 V HN 0.545 nan 8.190 nan 0.000 0.450 434 A N -0.144 122.705 122.820 0.047 0.000 1.855 434 A HA -0.182 4.138 4.320 -0.000 0.000 0.215 434 A C 1.508 179.114 177.584 0.037 0.000 1.191 434 A CA 1.368 53.430 52.037 0.041 0.000 0.613 434 A CB -0.554 18.465 19.000 0.032 0.000 0.829 434 A HN 0.514 nan 8.150 nan 0.000 0.442 435 D N 0.486 120.906 120.400 0.033 0.000 2.429 435 D HA 0.104 4.744 4.640 -0.000 0.000 0.253 435 D C 1.010 177.337 176.300 0.046 0.000 1.294 435 D CA 0.160 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 1.820 122.046 120.200 0.044 0.000 2.068 436 E HA -0.286 4.064 4.350 -0.000 0.000 0.207 436 E C 1.149 177.792 176.600 0.073 0.000 1.032 436 E CA 1.528 57.957 56.400 0.049 0.000 0.839 436 E CB 0.048 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 0.511 120.961 120.400 0.084 0.000 2.149 437 D HA -0.146 4.493 4.640 -0.000 0.000 0.198 437 D C 1.905 178.339 176.300 0.224 0.000 0.990 437 D CA 0.760 54.847 54.000 0.145 0.000 0.839 437 D CB -0.151 40.718 40.800 0.114 0.000 0.948 437 D HN 0.092 nan 8.370 nan 0.000 0.460 438 L N -0.434 120.868 121.223 0.133 0.000 2.201 438 L HA -0.121 4.218 4.340 -0.000 0.000 0.212 438 L C 2.420 179.391 176.870 0.170 0.000 1.105 438 L CA 0.720 55.637 54.840 0.130 0.000 0.775 438 L CB -0.197 41.893 42.059 0.053 0.000 0.913 438 L HN 0.021 nan 8.230 nan 0.000 0.440 439 S N -0.226 115.548 115.700 0.124 0.000 2.368 439 S HA -0.136 4.334 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 1.028 59.282 58.200 0.089 0.000 0.988 439 S CB -0.055 63.179 63.200 0.057 0.000 0.838 439 S HN 0.409 nan 8.310 nan 0.000 0.462 440 R N -0.945 119.602 120.500 0.080 0.000 2.316 440 R HA 0.042 4.382 4.340 -0.000 0.000 0.202 440 R C 1.081 177.270 176.300 -0.186 0.000 1.029 440 R CA 0.771 56.842 56.100 -0.047 0.000 1.018 440 R CB -0.163 30.087 30.300 -0.084 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 1.931 177.737 175.800 0.010 0.000 0.975 441 F CA 0.124 58.128 58.000 0.006 0.000 1.292 441 F CB 0.173 39.176 39.000 0.005 0.000 1.112 441 F HN -0.177 nan 8.300 nan 0.000 0.703 442 I N 0.193 120.892 120.570 0.215 0.000 3.030 442 I HA 0.070 4.240 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 0.921 62.298 61.300 0.127 0.000 1.479 442 I CB -0.955 37.108 38.000 0.104 0.000 1.105 442 I HN -0.034 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