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 3ir5_1_C DATA FIRST_RESID 2 DATA SEQUENCE QFLNMFFFDI YPYIAGAVFL IGSWLRYDYG QYTWRAASSQ MLDRKGMNLA DATA SEQUENCE SNLFHIGILG IFVGHFFGML TXXXXXEAWL PIEVKQKMAM FAGGASGVLC DATA SEQUENCE LIGGVLLLKR RLFSPRVRAT TTGADILILS LLVIQCALGL LTIPFSAQHM DATA SEQUENCE DGSEMMKLVG WAQSVVTFHG GASQHLDGVA FIFRLHLVLG MTLFLLFPFS DATA SEQUENCE RLIHIWSVPV EYLTRKYQLV RARH 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 2 Q C 0.000 176.152 176.000 0.253 0.000 1.003 2 Q CA 0.000 55.925 55.803 0.203 0.000 1.022 2 Q CB 0.000 28.835 28.738 0.163 0.000 1.108 3 F N 1.351 121.383 119.950 0.136 0.000 2.113 3 F HA 0.056 4.583 4.527 -0.000 0.000 0.297 3 F C 1.395 177.314 175.800 0.198 0.000 1.103 3 F CA 1.835 59.916 58.000 0.135 0.000 1.248 3 F CB -0.004 39.045 39.000 0.081 0.000 0.999 3 F HN 0.145 nan 8.300 nan 0.000 0.475 4 L N 0.493 121.827 121.223 0.186 0.000 2.046 4 L HA -0.255 4.085 4.340 -0.000 0.000 0.208 4 L C 2.268 179.339 176.870 0.336 0.000 1.077 4 L CA 1.777 56.745 54.840 0.213 0.000 0.747 4 L CB -1.050 41.251 42.059 0.403 0.000 0.896 4 L HN 0.283 nan 8.230 nan 0.000 0.432 5 N N 0.274 119.180 118.700 0.344 0.000 2.149 5 N HA -0.211 4.529 4.740 -0.000 0.000 0.188 5 N C 1.871 177.626 175.510 0.409 0.000 1.019 5 N CA 1.678 54.996 53.050 0.447 0.000 0.857 5 N CB -0.038 38.632 38.487 0.304 0.000 0.997 5 N HN 0.222 nan 8.380 nan 0.000 0.426 6 M N -1.393 118.342 119.600 0.224 0.000 2.236 6 M HA -0.012 4.468 4.480 -0.000 0.000 0.266 6 M C 1.625 177.980 176.300 0.092 0.000 1.070 6 M CA 0.707 56.111 55.300 0.173 0.000 1.137 6 M CB -0.304 32.372 32.600 0.127 0.000 1.378 6 M HN 0.172 nan 8.290 nan 0.000 0.426 7 F N 1.190 121.011 119.950 -0.216 0.000 2.026 7 F HA -0.217 4.310 4.527 -0.000 0.000 0.296 7 F C 1.849 177.498 175.800 -0.253 0.000 1.133 7 F CA 1.721 59.510 58.000 -0.352 0.000 1.188 7 F CB -0.832 37.744 39.000 -0.706 0.000 0.968 7 F HN -0.062 nan 8.300 nan 0.000 0.476 8 F N -0.986 118.665 119.950 -0.497 0.000 2.202 8 F HA -0.198 4.329 4.527 -0.000 0.000 0.301 8 F C 1.564 176.868 175.800 -0.828 0.000 1.082 8 F CA 1.274 58.770 58.000 -0.840 0.000 1.313 8 F CB -0.397 38.020 39.000 -0.972 0.000 1.024 8 F HN -0.032 nan 8.300 nan 0.000 0.495 9 F N -1.855 118.224 119.950 0.215 0.000 2.682 9 F HA 0.157 4.684 4.527 -0.000 0.000 0.308 9 F C 1.069 177.079 175.800 0.349 0.000 1.093 9 F CA -0.167 58.061 58.000 0.379 0.000 1.244 9 F CB 0.062 39.239 39.000 0.295 0.000 1.052 9 F HN -0.159 nan 8.300 nan 0.000 0.573 10 D N -0.777 119.775 120.400 0.252 0.000 2.526 10 D HA 0.260 4.900 4.640 -0.000 0.000 0.293 10 D C 2.109 178.520 176.300 0.185 0.000 1.081 10 D CA 0.636 54.765 54.000 0.214 0.000 0.924 10 D CB 0.545 41.471 40.800 0.211 0.000 1.498 10 D HN 0.140 nan 8.370 nan 0.000 0.497 11 I N -0.087 120.517 120.570 0.057 0.000 2.681 11 I HA -0.099 4.071 4.170 -0.000 0.000 0.247 11 I C 2.169 178.250 176.117 -0.059 0.000 1.091 11 I CA 0.118 61.450 61.300 0.054 0.000 1.442 11 I CB -0.134 37.890 38.000 0.040 0.000 1.219 11 I HN -0.129 nan 8.210 nan 0.000 0.451 12 Y N 3.039 123.003 120.300 -0.560 0.000 2.132 12 Y HA -0.225 4.325 4.550 -0.000 0.000 0.280 12 Y C -0.696 175.034 175.900 -0.284 0.000 1.193 12 Y CA 2.058 59.819 58.100 -0.565 0.000 1.157 12 Y CB -1.871 36.068 38.460 -0.870 0.000 0.966 12 Y HN 0.101 nan 8.280 nan 0.000 0.511 13 P HA -0.203 nan 4.420 nan 0.000 0.217 13 P C 0.934 177.892 177.300 -0.571 0.000 1.148 13 P CA 2.034 64.840 63.100 -0.490 0.000 0.828 13 P CB -0.262 31.094 31.700 -0.573 0.000 0.783 14 Y N -1.984 118.203 120.300 -0.188 0.000 2.490 14 Y HA 0.090 4.640 4.550 -0.000 0.000 0.285 14 Y C 2.203 178.063 175.900 -0.066 0.000 1.117 14 Y CA 0.291 58.322 58.100 -0.116 0.000 1.262 14 Y CB -0.755 37.673 38.460 -0.053 0.000 1.043 14 Y HN -0.089 nan 8.280 nan 0.000 0.553 15 I N -0.648 119.937 120.570 0.024 0.000 2.233 15 I HA -0.250 3.920 4.170 -0.000 0.000 0.243 15 I C 2.494 178.597 176.117 -0.023 0.000 1.093 15 I CA 1.235 62.556 61.300 0.035 0.000 1.380 15 I CB -0.518 37.517 38.000 0.058 0.000 1.067 15 I HN 0.154 nan 8.210 nan 0.000 0.413 16 A N 0.834 123.519 122.820 -0.225 0.000 1.969 16 A HA -0.083 4.237 4.320 -0.000 0.000 0.218 16 A C 2.370 179.949 177.584 -0.009 0.000 1.169 16 A CA 1.744 53.672 52.037 -0.182 0.000 0.635 16 A CB -1.234 17.498 19.000 -0.447 0.000 0.810 16 A HN 0.473 nan 8.150 nan 0.000 0.445 17 G N -0.802 107.955 108.800 -0.071 0.000 2.421 17 G HA2 0.112 4.072 3.960 -0.000 0.000 0.217 17 G HA3 0.112 4.072 3.960 -0.000 0.000 0.217 17 G C 1.612 176.641 174.900 0.216 0.000 1.143 17 G CA 1.161 46.282 45.100 0.036 0.000 0.784 17 G HN 0.718 nan 8.290 nan 0.000 0.541 18 A N 0.116 123.045 122.820 0.182 0.000 1.930 18 A HA 0.231 4.551 4.320 -0.000 0.000 0.215 18 A C 2.514 180.217 177.584 0.199 0.000 1.176 18 A CA 1.385 53.542 52.037 0.200 0.000 0.632 18 A CB -0.377 18.728 19.000 0.175 0.000 0.819 18 A HN 0.193 nan 8.150 nan 0.000 0.445 19 V N -0.868 119.164 119.914 0.197 0.000 2.427 19 V HA -0.204 3.916 4.120 -0.000 0.000 0.248 19 V C 2.264 178.476 176.094 0.196 0.000 1.051 19 V CA 1.947 64.371 62.300 0.206 0.000 1.048 19 V CB -0.970 30.991 31.823 0.231 0.000 0.666 19 V HN 0.652 nan 8.190 nan 0.000 0.456 20 F N 0.381 120.395 119.950 0.106 0.000 2.102 20 F HA -0.162 4.365 4.527 -0.000 0.000 0.298 20 F C 1.977 177.899 175.800 0.204 0.000 1.105 20 F CA 1.730 59.806 58.000 0.127 0.000 1.239 20 F CB -0.248 38.840 39.000 0.147 0.000 0.991 20 F HN 0.021 nan 8.300 nan 0.000 0.474 21 L N -0.647 120.591 121.223 0.026 0.000 2.049 21 L HA -0.114 4.226 4.340 -0.000 0.000 0.203 21 L C 2.416 179.340 176.870 0.091 0.000 1.074 21 L CA 1.016 55.843 54.840 -0.022 0.000 0.749 21 L CB -0.625 41.538 42.059 0.174 0.000 0.907 21 L HN 0.189 nan 8.230 nan 0.000 0.439 22 I N 0.203 120.866 120.570 0.154 0.000 2.439 22 I HA -0.104 4.066 4.170 -0.000 0.000 0.251 22 I C 2.244 178.455 176.117 0.157 0.000 1.139 22 I CA 1.191 62.594 61.300 0.171 0.000 1.438 22 I CB -0.435 37.639 38.000 0.123 0.000 1.085 22 I HN 0.099 nan 8.210 nan 0.000 0.427 23 G N -1.077 107.796 108.800 0.122 0.000 2.422 23 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.218 23 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.218 23 G C 1.714 176.694 174.900 0.133 0.000 1.140 23 G CA 0.869 46.028 45.100 0.099 0.000 0.775 23 G HN 0.426 nan 8.290 nan 0.000 0.545 24 S N -0.660 115.109 115.700 0.116 0.000 2.357 24 S HA -0.064 4.406 4.470 -0.000 0.000 0.221 24 S C 1.818 176.579 174.600 0.269 0.000 1.031 24 S CA 0.846 59.172 58.200 0.211 0.000 0.982 24 S CB -0.285 62.944 63.200 0.048 0.000 0.853 24 S HN 0.597 nan 8.310 nan 0.000 0.458 25 W N 2.627 123.891 121.300 -0.059 0.000 2.333 25 W HA -0.044 4.616 4.660 -0.000 0.000 0.316 25 W C 1.691 178.260 176.519 0.084 0.000 1.215 25 W CA 1.026 58.332 57.345 -0.065 0.000 1.278 25 W CB -1.114 28.302 29.460 -0.074 0.000 1.154 25 W HN 0.236 nan 8.180 nan 0.000 0.486 26 L N 0.316 121.722 121.223 0.306 0.000 2.083 26 L HA -0.203 4.137 4.340 -0.000 0.000 0.209 26 L C 2.794 179.895 176.870 0.384 0.000 1.083 26 L CA 1.869 56.874 54.840 0.275 0.000 0.752 26 L CB -0.789 41.388 42.059 0.196 0.000 0.899 26 L HN -0.059 nan 8.230 nan 0.000 0.433 27 R N -1.225 119.514 120.500 0.397 0.000 2.193 27 R HA -0.187 4.153 4.340 -0.000 0.000 0.213 27 R C 2.279 178.851 176.300 0.453 0.000 1.055 27 R CA 0.902 57.266 56.100 0.439 0.000 0.995 27 R CB -0.133 30.442 30.300 0.458 0.000 0.893 27 R HN 0.300 nan 8.270 nan 0.000 0.459 28 Y N 0.700 121.136 120.300 0.227 0.000 2.243 28 Y HA -0.092 4.458 4.550 -0.000 0.000 0.293 28 Y C 1.386 177.196 175.900 -0.150 0.000 1.124 28 Y CA 1.719 59.699 58.100 -0.200 0.000 1.159 28 Y CB 0.194 38.350 38.460 -0.508 0.000 1.008 28 Y HN 0.089 nan 8.280 nan 0.000 0.527 29 D N -1.281 119.135 120.400 0.027 0.000 2.194 29 D HA -0.114 4.526 4.640 -0.000 0.000 0.204 29 D C 0.697 176.666 176.300 -0.551 0.000 0.964 29 D CA 1.425 55.251 54.000 -0.289 0.000 0.846 29 D CB -0.099 40.488 40.800 -0.355 0.000 0.962 29 D HN 0.441 nan 8.370 nan 0.000 0.490 30 Y N -1.338 118.998 120.300 0.059 0.000 2.557 30 Y HA 0.462 5.012 4.550 -0.000 0.000 0.247 30 Y C 1.438 177.383 175.900 0.075 0.000 1.164 30 Y CA -0.334 57.797 58.100 0.051 0.000 1.218 30 Y CB 1.342 39.836 38.460 0.055 0.000 1.210 30 Y HN -0.096 nan 8.280 nan 0.000 0.529 31 G N -0.611 108.290 108.800 0.169 0.000 5.084 31 G HA2 0.048 4.008 3.960 -0.000 0.000 0.241 31 G HA3 0.048 4.008 3.960 -0.000 0.000 0.241 31 G C 0.740 175.747 174.900 0.178 0.000 0.918 31 G CA -0.169 45.052 45.100 0.201 0.000 0.754 31 G HN -0.087 nan 8.290 nan 0.000 0.478 32 Q N -0.066 119.753 119.800 0.031 0.000 2.112 32 Q HA -0.209 4.131 4.340 -0.000 0.000 0.206 32 Q C 1.667 177.745 176.000 0.129 0.000 0.987 32 Q CA 1.337 57.116 55.803 -0.041 0.000 0.858 32 Q CB -0.193 28.444 28.738 -0.168 0.000 0.905 32 Q HN 0.752 nan 8.270 nan 0.000 0.420 33 Y N 1.240 121.560 120.300 0.033 0.000 2.403 33 Y HA -0.189 4.361 4.550 -0.000 0.000 0.291 33 Y C 2.196 178.145 175.900 0.082 0.000 1.143 33 Y CA 1.631 59.759 58.100 0.046 0.000 1.257 33 Y CB 0.233 38.711 38.460 0.030 0.000 0.984 33 Y HN 0.251 nan 8.280 nan 0.000 0.550 34 T N -3.346 111.272 114.554 0.106 0.000 3.107 34 T HA -0.097 4.253 4.350 -0.000 0.000 0.249 34 T C 0.489 175.235 174.700 0.076 0.000 1.096 34 T CA -0.364 61.758 62.100 0.038 0.000 1.012 34 T CB -0.429 68.504 68.868 0.109 0.000 0.977 34 T HN 0.379 nan 8.240 nan 0.000 0.527 35 W N 5.178 126.447 121.300 -0.051 0.000 2.247 35 W HA 0.381 5.041 4.660 0.000 0.000 0.394 35 W C -0.321 176.178 176.519 -0.032 0.000 0.939 35 W CA -0.770 56.568 57.345 -0.012 0.000 1.548 35 W CB 0.009 29.472 29.460 0.004 0.000 1.610 35 W HN 0.285 nan 8.180 nan 0.000 0.336 36 R N 2.650 123.146 120.500 -0.006 0.000 2.781 36 R HA 0.600 4.940 4.340 -0.000 0.000 0.269 36 R C -0.090 176.142 176.300 -0.114 0.000 1.025 36 R CA -0.167 55.922 56.100 -0.019 0.000 0.914 36 R CB 0.542 30.797 30.300 -0.075 0.000 1.236 36 R HN 0.129 nan 8.270 nan 0.000 0.465 37 A N 0.827 123.584 122.820 -0.106 0.000 2.066 37 A HA 0.319 4.639 4.320 -0.000 0.000 0.218 37 A C 1.074 178.502 177.584 -0.260 0.000 1.157 37 A CA 1.332 53.223 52.037 -0.244 0.000 0.670 37 A CB -0.741 18.157 19.000 -0.171 0.000 0.804 37 A HN 1.835 nan 8.150 nan 0.000 0.453 38 A N -0.478 122.238 122.820 -0.173 0.000 2.734 38 A HA -0.083 4.237 4.320 -0.000 0.000 0.296 38 A C 0.645 178.147 177.584 -0.136 0.000 1.474 38 A CA 0.827 52.773 52.037 -0.151 0.000 0.735 38 A CB -2.465 16.438 19.000 -0.163 0.000 1.062 38 A HN 1.581 nan 8.150 nan 0.000 0.463 39 S N -0.079 115.553 115.700 -0.114 0.000 2.568 39 S HA 0.471 4.941 4.470 -0.000 0.000 0.282 39 S C 1.359 175.913 174.600 -0.076 0.000 1.338 39 S CA 0.670 58.814 58.200 -0.092 0.000 1.045 39 S CB 0.432 63.588 63.200 -0.073 0.000 0.873 39 S HN 1.932 nan 8.310 nan 0.000 0.516 40 S N 3.018 118.678 115.700 -0.066 0.000 2.733 40 S HA 0.170 4.640 4.470 -0.000 0.000 0.247 40 S C 1.314 175.890 174.600 -0.041 0.000 1.043 40 S CA -0.236 57.931 58.200 -0.055 0.000 1.066 40 S CB -0.151 63.012 63.200 -0.062 0.000 1.045 40 S HN 0.786 nan 8.310 nan 0.000 0.586 41 Q N 1.345 121.122 119.800 -0.038 0.000 2.096 41 Q HA -0.192 4.148 4.340 -0.000 0.000 0.208 41 Q C 2.057 178.045 176.000 -0.021 0.000 0.993 41 Q CA 2.021 57.808 55.803 -0.027 0.000 0.862 41 Q CB -0.296 28.426 28.738 -0.025 0.000 0.915 41 Q HN 0.715 nan 8.270 nan 0.000 0.416 42 M N 0.150 119.737 119.600 -0.023 0.000 2.149 42 M HA -0.197 4.283 4.480 -0.000 0.000 0.261 42 M C 1.794 178.085 176.300 -0.015 0.000 1.064 42 M CA 1.383 56.673 55.300 -0.017 0.000 1.102 42 M CB -0.039 32.550 32.600 -0.018 0.000 1.369 42 M HN 0.296 nan 8.290 nan 0.000 0.408 43 L N -0.509 120.703 121.223 -0.018 0.000 2.275 43 L HA -0.081 4.259 4.340 -0.000 0.000 0.215 43 L C -0.010 176.853 176.870 -0.011 0.000 1.119 43 L CA 0.614 55.444 54.840 -0.015 0.000 0.790 43 L CB -0.346 41.701 42.059 -0.020 0.000 0.919 43 L HN 0.330 nan 8.230 nan 0.000 0.443 44 D N -1.589 118.805 120.400 -0.011 0.000 2.296 44 D HA 0.113 4.753 4.640 -0.000 0.000 0.224 44 D C 0.626 176.923 176.300 -0.005 0.000 1.324 44 D CA -0.281 53.716 54.000 -0.006 0.000 0.940 44 D CB 0.675 41.473 40.800 -0.004 0.000 1.492 44 D HN -0.186 nan 8.370 nan 0.000 0.531 45 R N 1.171 121.669 120.500 -0.003 0.000 2.189 45 R HA 0.045 4.385 4.340 -0.000 0.000 0.218 45 R C 0.701 177.004 176.300 0.004 0.000 1.074 45 R CA 0.191 56.291 56.100 -0.001 0.000 0.991 45 R CB 0.164 30.464 30.300 0.000 0.000 0.883 45 R HN 0.106 nan 8.270 nan 0.000 0.457 46 K N 0.922 121.326 120.400 0.006 0.000 2.473 46 K HA -0.097 4.223 4.320 -0.000 0.000 0.277 46 K C 0.901 177.509 176.600 0.013 0.000 1.052 46 K CA 1.212 57.505 56.287 0.010 0.000 1.114 46 K CB 0.423 32.929 32.500 0.011 0.000 0.869 46 K HN 0.491 nan 8.250 nan 0.000 0.481 47 G N 4.091 112.901 108.800 0.016 0.000 2.257 47 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.267 47 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.267 47 G C 1.068 175.981 174.900 0.023 0.000 0.984 47 G CA 0.475 45.587 45.100 0.020 0.000 0.626 47 G HN 0.535 nan 8.290 nan 0.000 0.540 48 M N 0.350 119.961 119.600 0.018 0.000 2.213 48 M HA -0.023 4.457 4.480 -0.000 0.000 0.263 48 M C 2.112 178.433 176.300 0.034 0.000 1.062 48 M CA 1.984 57.296 55.300 0.020 0.000 1.105 48 M CB -1.161 31.444 32.600 0.008 0.000 1.385 48 M HN 0.445 nan 8.290 nan 0.000 0.417 49 N N 0.766 119.484 118.700 0.029 0.000 2.039 49 N HA -0.136 4.604 4.740 -0.000 0.000 0.193 49 N C 1.634 177.173 175.510 0.048 0.000 1.044 49 N CA 1.191 54.261 53.050 0.034 0.000 0.847 49 N CB -0.393 38.109 38.487 0.026 0.000 1.030 49 N HN 0.222 nan 8.380 nan 0.000 0.422 50 L N 0.504 121.754 121.223 0.045 0.000 1.988 50 L HA -0.035 4.305 4.340 -0.000 0.000 0.207 50 L C 2.114 179.028 176.870 0.073 0.000 1.071 50 L CA 2.044 56.916 54.840 0.053 0.000 0.744 50 L CB -1.573 40.511 42.059 0.043 0.000 0.893 50 L HN 0.256 nan 8.230 nan 0.000 0.433 51 A N -0.664 122.196 122.820 0.067 0.000 1.859 51 A HA -0.304 4.016 4.320 -0.000 0.000 0.217 51 A C 2.550 180.216 177.584 0.136 0.000 1.198 51 A CA 2.621 54.707 52.037 0.081 0.000 0.629 51 A CB -1.268 17.759 19.000 0.045 0.000 0.830 51 A HN 0.558 nan 8.150 nan 0.000 0.446 52 S N -0.476 115.307 115.700 0.138 0.000 2.368 52 S HA -0.188 4.282 4.470 -0.000 0.000 0.225 52 S C 2.045 176.843 174.600 0.330 0.000 1.030 52 S CA 1.525 59.880 58.200 0.258 0.000 0.999 52 S CB -0.632 62.682 63.200 0.189 0.000 0.844 52 S HN 0.641 nan 8.310 nan 0.000 0.459 53 N N 1.284 120.099 118.700 0.190 0.000 2.084 53 N HA -0.033 4.707 4.740 -0.000 0.000 0.190 53 N C 1.857 177.460 175.510 0.155 0.000 1.030 53 N CA 1.295 54.438 53.050 0.156 0.000 0.849 53 N CB -0.606 37.936 38.487 0.093 0.000 1.012 53 N HN 0.388 nan 8.380 nan 0.000 0.423 54 L N -0.056 121.251 121.223 0.139 0.000 1.971 54 L HA -0.215 4.125 4.340 -0.000 0.000 0.215 54 L C 2.368 179.310 176.870 0.119 0.000 1.072 54 L CA 1.419 56.326 54.840 0.112 0.000 0.758 54 L CB -0.622 41.502 42.059 0.108 0.000 0.889 54 L HN 0.102 nan 8.230 nan 0.000 0.433 55 F N 0.210 120.173 119.950 0.023 0.000 2.095 55 F HA -0.281 4.246 4.527 -0.000 0.000 0.298 55 F C 2.473 178.219 175.800 -0.090 0.000 1.104 55 F CA 2.014 59.986 58.000 -0.047 0.000 1.232 55 F CB -0.240 38.704 39.000 -0.093 0.000 0.987 55 F HN 0.080 nan 8.300 nan 0.000 0.475 56 H N -0.159 118.925 119.070 0.023 0.000 2.363 56 H HA -0.022 4.534 4.556 -0.000 0.000 0.301 56 H C 2.297 177.550 175.328 -0.124 0.000 1.074 56 H CA 2.174 58.165 56.048 -0.094 0.000 1.354 56 H CB -0.241 29.565 29.762 0.072 0.000 1.397 56 H HN 0.268 nan 8.280 nan 0.000 0.516 57 I N -0.103 120.506 120.570 0.065 0.000 2.286 57 I HA -0.199 3.971 4.170 -0.000 0.000 0.248 57 I C 2.641 178.740 176.117 -0.031 0.000 1.115 57 I CA 1.170 62.486 61.300 0.027 0.000 1.392 57 I CB -0.530 37.497 38.000 0.045 0.000 1.065 57 I HN 0.361 nan 8.210 nan 0.000 0.418 58 G N 1.252 110.007 108.800 -0.076 0.000 2.484 58 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.215 58 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.215 58 G C 1.728 176.524 174.900 -0.172 0.000 1.219 58 G CA 0.669 45.706 45.100 -0.105 0.000 0.791 58 G HN 0.364 nan 8.290 nan 0.000 0.550 59 I N 0.309 120.663 120.570 -0.359 0.000 2.530 59 I HA -0.069 4.101 4.170 -0.000 0.000 0.257 59 I C 2.428 178.431 176.117 -0.190 0.000 1.179 59 I CA 0.682 61.760 61.300 -0.371 0.000 1.440 59 I CB 0.082 37.660 38.000 -0.704 0.000 1.087 59 I HN 0.133 nan 8.210 nan 0.000 0.440 60 L N -0.309 120.830 121.223 -0.140 0.000 2.313 60 L HA -0.002 4.338 4.340 -0.000 0.000 0.214 60 L C 2.413 179.320 176.870 0.063 0.000 1.119 60 L CA 0.943 55.762 54.840 -0.036 0.000 0.809 60 L CB -0.785 41.252 42.059 -0.037 0.000 0.933 60 L HN 0.329 nan 8.230 nan 0.000 0.449 61 G N 0.395 109.211 108.800 0.026 0.000 2.404 61 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.214 61 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.214 61 G C 1.546 176.488 174.900 0.070 0.000 1.189 61 G CA 0.465 45.603 45.100 0.063 0.000 0.789 61 G HN 0.208 nan 8.290 nan 0.000 0.533 62 I N -0.002 120.569 120.570 0.002 0.000 2.087 62 I HA -0.241 3.929 4.170 -0.000 0.000 0.240 62 I C 2.480 178.532 176.117 -0.110 0.000 1.054 62 I CA 1.657 62.907 61.300 -0.082 0.000 1.311 62 I CB -0.429 37.449 38.000 -0.203 0.000 1.024 62 I HN 0.186 nan 8.210 nan 0.000 0.402 63 F N 1.359 121.189 119.950 -0.200 0.000 2.154 63 F HA -0.230 4.297 4.527 -0.000 0.000 0.301 63 F C 2.264 178.061 175.800 -0.005 0.000 1.087 63 F CA 1.648 59.570 58.000 -0.130 0.000 1.274 63 F CB -0.265 38.646 39.000 -0.149 0.000 1.009 63 F HN -0.212 nan 8.300 nan 0.000 0.485 64 V N 0.146 120.150 119.914 0.150 0.000 2.379 64 V HA -0.153 3.967 4.120 -0.000 0.000 0.245 64 V C 2.761 178.975 176.094 0.201 0.000 1.044 64 V CA 1.791 64.187 62.300 0.160 0.000 1.036 64 V CB -1.516 30.485 31.823 0.297 0.000 0.664 64 V HN 0.512 nan 8.190 nan 0.000 0.453 65 G N -0.989 107.930 108.800 0.198 0.000 2.421 65 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.216 65 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.216 65 G C 1.372 176.413 174.900 0.235 0.000 1.171 65 G CA 1.069 46.310 45.100 0.235 0.000 0.775 65 G HN 0.560 nan 8.290 nan 0.000 0.543 66 H N -0.810 118.256 119.070 -0.006 0.000 2.353 66 H HA 0.029 4.585 4.556 -0.000 0.000 0.300 66 H C 2.016 177.256 175.328 -0.147 0.000 1.090 66 H CA 0.922 56.937 56.048 -0.055 0.000 1.327 66 H CB -0.574 29.158 29.762 -0.051 0.000 1.383 66 H HN 0.387 nan 8.280 nan 0.000 0.508 67 F N 0.150 119.904 119.950 -0.327 0.000 2.010 67 F HA -0.233 4.294 4.527 -0.000 0.000 0.296 67 F C 1.813 177.379 175.800 -0.390 0.000 1.146 67 F CA 1.390 59.061 58.000 -0.548 0.000 1.181 67 F CB -0.422 38.002 39.000 -0.960 0.000 0.965 67 F HN 0.024 nan 8.300 nan 0.000 0.480 68 F N 0.779 120.734 119.950 0.008 0.000 2.451 68 F HA 0.021 4.548 4.527 -0.000 0.000 0.299 68 F C 2.352 178.098 175.800 -0.089 0.000 1.101 68 F CA 0.835 58.797 58.000 -0.063 0.000 1.436 68 F CB -1.522 37.513 39.000 0.059 0.000 1.074 68 F HN 0.081 nan 8.300 nan 0.000 0.553 69 G N 0.003 108.840 108.800 0.062 0.000 2.496 69 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.214 69 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.214 69 G C 1.553 176.411 174.900 -0.070 0.000 1.234 69 G CA 0.549 45.658 45.100 0.015 0.000 0.807 69 G HN 0.267 nan 8.290 nan 0.000 0.543 70 M N 0.114 119.634 119.600 -0.134 0.000 2.541 70 M HA 0.354 4.834 4.480 -0.000 0.000 0.252 70 M C 1.764 177.933 176.300 -0.219 0.000 1.125 70 M CA 0.409 55.612 55.300 -0.161 0.000 1.091 70 M CB 0.292 32.801 32.600 -0.151 0.000 1.420 70 M HN 0.065 nan 8.290 nan 0.000 0.486 71 L N -0.923 120.112 121.223 -0.314 0.000 2.640 71 L HA 0.179 4.519 4.340 -0.000 0.000 0.230 71 L C 0.540 177.237 176.870 -0.288 0.000 1.123 71 L CA -0.032 54.582 54.840 -0.377 0.000 0.900 71 L CB -0.312 41.361 42.059 -0.643 0.000 1.146 71 L HN 0.124 nan 8.230 nan 0.000 0.484 79 A N -0.552 122.346 122.820 0.130 0.000 1.909 79 A HA 0.353 4.673 4.320 -0.000 0.000 0.209 79 A C 1.849 179.461 177.584 0.046 0.000 1.247 79 A CA 1.490 53.574 52.037 0.077 0.000 0.660 79 A CB -0.512 18.556 19.000 0.114 0.000 0.910 79 A HN 0.663 nan 8.150 nan 0.000 0.465 80 W N -0.287 121.005 121.300 -0.013 0.000 3.256 80 W HA 0.451 5.111 4.660 -0.000 0.000 0.269 80 W C -0.030 176.480 176.519 -0.014 0.000 1.310 80 W CA 0.199 57.536 57.345 -0.014 0.000 1.673 80 W CB -0.088 29.362 29.460 -0.017 0.000 1.115 80 W HN 0.060 nan 8.180 nan 0.000 0.686 81 L N 1.672 123.007 121.223 0.187 0.000 2.804 81 L HA 0.272 4.612 4.340 -0.000 0.000 0.294 81 L C -2.235 174.673 176.870 0.063 0.000 1.355 81 L CA -1.460 53.445 54.840 0.108 0.000 0.749 81 L CB 0.331 42.445 42.059 0.092 0.000 1.103 81 L HN -0.384 nan 8.230 nan 0.000 0.542 82 P HA 0.033 nan 4.420 nan 0.000 0.269 82 P C 1.351 178.664 177.300 0.021 0.000 1.209 82 P CA -0.025 63.089 63.100 0.024 0.000 0.776 82 P CB 1.876 33.581 31.700 0.009 0.000 0.876 83 I N 2.006 122.583 120.570 0.011 0.000 2.290 83 I HA -0.360 3.810 4.170 -0.000 0.000 0.253 83 I C 2.247 178.373 176.117 0.015 0.000 1.112 83 I CA 2.188 63.492 61.300 0.006 0.000 1.377 83 I CB -0.127 37.868 38.000 -0.009 0.000 1.060 83 I HN 0.525 nan 8.210 nan 0.000 0.428 84 E N -0.089 120.122 120.200 0.017 0.000 2.150 84 E HA -0.176 4.174 4.350 -0.000 0.000 0.193 84 E C 1.861 178.483 176.600 0.037 0.000 0.985 84 E CA 1.713 58.130 56.400 0.027 0.000 0.814 84 E CB -0.483 29.230 29.700 0.022 0.000 0.752 84 E HN 0.402 nan 8.360 nan 0.000 0.466 85 V N 1.128 121.062 119.914 0.033 0.000 2.488 85 V HA -0.153 3.967 4.120 -0.000 0.000 0.246 85 V C 2.208 178.334 176.094 0.053 0.000 1.046 85 V CA 1.915 64.238 62.300 0.039 0.000 1.053 85 V CB -0.445 31.399 31.823 0.034 0.000 0.679 85 V HN 0.231 nan 8.190 nan 0.000 0.458 86 K N 0.123 120.553 120.400 0.049 0.000 2.097 86 K HA -0.222 4.098 4.320 -0.000 0.000 0.205 86 K C 2.249 178.888 176.600 0.065 0.000 1.050 86 K CA 1.520 57.841 56.287 0.055 0.000 0.938 86 K CB -0.145 32.379 32.500 0.041 0.000 0.718 86 K HN 0.502 nan 8.250 nan 0.000 0.442 87 Q N 1.750 121.584 119.800 0.057 0.000 2.030 87 Q HA -0.188 4.152 4.340 -0.000 0.000 0.204 87 Q C 1.782 177.850 176.000 0.112 0.000 0.986 87 Q CA 1.735 57.577 55.803 0.066 0.000 0.843 87 Q CB 0.140 28.911 28.738 0.056 0.000 0.904 87 Q HN 0.127 nan 8.270 nan 0.000 0.420 88 K N -0.130 120.349 120.400 0.132 0.000 2.044 88 K HA -0.195 4.125 4.320 -0.000 0.000 0.210 88 K C 2.200 178.960 176.600 0.267 0.000 1.049 88 K CA 1.969 58.388 56.287 0.221 0.000 0.927 88 K CB -0.244 32.343 32.500 0.145 0.000 0.713 88 K HN 0.355 nan 8.250 nan 0.000 0.443 89 M N 0.389 120.087 119.600 0.162 0.000 2.065 89 M HA -0.190 4.290 4.480 -0.000 0.000 0.259 89 M C 2.472 178.875 176.300 0.172 0.000 1.069 89 M CA 1.827 57.220 55.300 0.155 0.000 1.110 89 M CB -0.468 32.195 32.600 0.104 0.000 1.328 89 M HN 0.215 nan 8.290 nan 0.000 0.405 90 A N 0.185 123.088 122.820 0.139 0.000 1.908 90 A HA -0.204 4.116 4.320 -0.000 0.000 0.218 90 A C 2.139 179.790 177.584 0.112 0.000 1.181 90 A CA 1.932 54.044 52.037 0.125 0.000 0.627 90 A CB -0.694 18.362 19.000 0.093 0.000 0.818 90 A HN 0.507 nan 8.150 nan 0.000 0.445 91 M N -2.393 117.273 119.600 0.110 0.000 2.132 91 M HA -0.020 4.460 4.480 -0.000 0.000 0.263 91 M C 1.914 178.151 176.300 -0.105 0.000 1.065 91 M CA 1.439 56.738 55.300 -0.001 0.000 1.122 91 M CB -0.309 32.271 32.600 -0.033 0.000 1.365 91 M HN 0.458 nan 8.290 nan 0.000 0.411 92 F N -0.120 119.854 119.950 0.041 0.000 2.164 92 F HA 0.131 4.658 4.527 -0.000 0.000 0.287 92 F C 2.648 178.471 175.800 0.039 0.000 1.086 92 F CA 1.099 59.120 58.000 0.035 0.000 1.249 92 F CB -0.962 38.055 39.000 0.029 0.000 1.059 92 F HN 0.018 nan 8.300 nan 0.000 0.490 93 A N 0.344 123.306 122.820 0.237 0.000 1.858 93 A HA -0.064 4.256 4.320 -0.000 0.000 0.216 93 A C 2.481 180.132 177.584 0.112 0.000 1.190 93 A CA 1.958 54.086 52.037 0.152 0.000 0.617 93 A CB -1.650 17.430 19.000 0.134 0.000 0.827 93 A HN 0.410 nan 8.150 nan 0.000 0.443 94 G N -0.934 107.934 108.800 0.113 0.000 2.422 94 G HA2 0.077 4.037 3.960 -0.000 0.000 0.218 94 G HA3 0.077 4.037 3.960 -0.000 0.000 0.218 94 G C 1.465 176.400 174.900 0.059 0.000 1.140 94 G CA 1.241 46.399 45.100 0.097 0.000 0.775 94 G HN 0.729 nan 8.290 nan 0.000 0.545 95 G N 0.979 109.797 108.800 0.030 0.000 2.408 95 G HA2 0.098 4.058 3.960 -0.000 0.000 0.217 95 G HA3 0.098 4.058 3.960 -0.000 0.000 0.217 95 G C 2.004 176.905 174.900 0.001 0.000 1.150 95 G CA 1.422 46.513 45.100 -0.015 0.000 0.776 95 G HN 0.589 nan 8.290 nan 0.000 0.542 96 A N 0.811 123.648 122.820 0.027 0.000 1.873 96 A HA 0.039 4.359 4.320 -0.000 0.000 0.215 96 A C 2.695 180.298 177.584 0.031 0.000 1.186 96 A CA 2.183 54.243 52.037 0.038 0.000 0.616 96 A CB -0.686 18.355 19.000 0.068 0.000 0.823 96 A HN 0.288 nan 8.150 nan 0.000 0.442 97 S N -0.383 115.337 115.700 0.033 0.000 2.370 97 S HA -0.091 4.379 4.470 -0.000 0.000 0.226 97 S C 2.057 176.655 174.600 -0.004 0.000 1.033 97 S CA 1.206 59.415 58.200 0.015 0.000 1.011 97 S CB -0.673 62.537 63.200 0.017 0.000 0.852 97 S HN 0.782 nan 8.310 nan 0.000 0.457 98 G N 0.855 109.658 108.800 0.005 0.000 2.432 98 G HA2 -0.143 3.817 3.960 -0.000 0.000 0.219 98 G HA3 -0.143 3.817 3.960 -0.000 0.000 0.219 98 G C 1.373 176.279 174.900 0.011 0.000 1.135 98 G CA 0.957 46.059 45.100 0.004 0.000 0.767 98 G HN 0.447 nan 8.290 nan 0.000 0.550 99 V N 0.286 120.207 119.914 0.013 0.000 2.488 99 V HA -0.023 4.097 4.120 -0.000 0.000 0.246 99 V C 2.757 178.867 176.094 0.028 0.000 1.046 99 V CA 0.925 63.236 62.300 0.019 0.000 1.053 99 V CB -0.174 31.658 31.823 0.015 0.000 0.679 99 V HN 0.222 nan 8.190 nan 0.000 0.458 100 L N -0.535 120.702 121.223 0.023 0.000 2.056 100 L HA -0.129 4.211 4.340 -0.000 0.000 0.207 100 L C 2.553 179.444 176.870 0.035 0.000 1.078 100 L CA 1.933 56.791 54.840 0.030 0.000 0.749 100 L CB -1.156 40.917 42.059 0.022 0.000 0.901 100 L HN 0.478 nan 8.230 nan 0.000 0.433 101 C N -0.698 118.601 119.300 -0.002 0.000 2.436 101 C HA -0.153 4.307 4.460 -0.000 0.000 0.277 101 C C 2.815 177.872 174.990 0.111 0.000 1.241 101 C CA 0.788 59.789 59.018 -0.028 0.000 1.721 101 C CB -0.894 26.764 27.740 -0.136 0.000 2.043 101 C HN 0.535 nan 8.230 nan 0.000 0.472 102 L N 1.186 122.458 121.223 0.081 0.000 2.042 102 L HA -0.061 4.279 4.340 -0.000 0.000 0.210 102 L C 2.229 179.158 176.870 0.099 0.000 1.076 102 L CA 2.030 56.929 54.840 0.098 0.000 0.749 102 L CB -0.836 41.261 42.059 0.063 0.000 0.893 102 L HN 0.429 nan 8.230 nan 0.000 0.432 103 I N -0.833 119.786 120.570 0.082 0.000 2.179 103 I HA -0.233 3.937 4.170 -0.000 0.000 0.242 103 I C 2.466 178.637 176.117 0.090 0.000 1.088 103 I CA 1.339 62.683 61.300 0.072 0.000 1.357 103 I CB -1.154 36.881 38.000 0.058 0.000 1.051 103 I HN 0.419 nan 8.210 nan 0.000 0.409 104 G N 0.547 109.426 108.800 0.132 0.000 2.433 104 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.216 104 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.216 104 G C 1.728 176.703 174.900 0.126 0.000 1.186 104 G CA 0.835 46.033 45.100 0.164 0.000 0.779 104 G HN 0.487 nan 8.290 nan 0.000 0.543 105 G N 0.473 109.409 108.800 0.226 0.000 2.476 105 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.218 105 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.218 105 G C 1.804 176.693 174.900 -0.019 0.000 1.164 105 G CA 1.416 46.544 45.100 0.047 0.000 0.768 105 G HN 0.338 nan 8.290 nan 0.000 0.560 106 V N 0.803 120.741 119.914 0.040 0.000 2.407 106 V HA -0.129 3.991 4.120 -0.000 0.000 0.248 106 V C 2.918 179.025 176.094 0.023 0.000 1.055 106 V CA 1.520 63.838 62.300 0.030 0.000 1.049 106 V CB -0.385 31.466 31.823 0.046 0.000 0.662 106 V HN 0.346 nan 8.190 nan 0.000 0.455 107 L N -0.966 120.271 121.223 0.024 0.000 2.056 107 L HA -0.147 4.193 4.340 -0.000 0.000 0.207 107 L C 2.388 179.257 176.870 -0.003 0.000 1.078 107 L CA 1.388 56.242 54.840 0.024 0.000 0.749 107 L CB -0.460 41.618 42.059 0.032 0.000 0.901 107 L HN 0.282 nan 8.230 nan 0.000 0.433 108 L N -0.765 120.428 121.223 -0.050 0.000 2.079 108 L HA -0.245 4.095 4.340 -0.000 0.000 0.210 108 L C 2.503 179.314 176.870 -0.099 0.000 1.081 108 L CA 0.808 55.586 54.840 -0.103 0.000 0.752 108 L CB -0.384 41.537 42.059 -0.231 0.000 0.896 108 L HN 0.268 nan 8.230 nan 0.000 0.433 109 L N 0.259 121.430 121.223 -0.088 0.000 2.109 109 L HA -0.181 4.159 4.340 -0.000 0.000 0.207 109 L C 2.527 179.373 176.870 -0.040 0.000 1.086 109 L CA 1.682 56.474 54.840 -0.080 0.000 0.760 109 L CB -0.622 41.401 42.059 -0.061 0.000 0.910 109 L HN 0.166 nan 8.230 nan 0.000 0.437 110 K N -0.498 119.930 120.400 0.046 0.000 2.147 110 K HA -0.235 4.085 4.320 -0.000 0.000 0.205 110 K C 2.357 179.057 176.600 0.167 0.000 1.049 110 K CA 1.395 57.799 56.287 0.195 0.000 0.936 110 K CB -0.133 32.478 32.500 0.185 0.000 0.722 110 K HN 0.322 nan 8.250 nan 0.000 0.446 111 R N 0.804 121.336 120.500 0.054 0.000 2.057 111 R HA -0.099 4.241 4.340 -0.000 0.000 0.229 111 R C 2.518 178.800 176.300 -0.030 0.000 1.136 111 R CA 1.460 57.577 56.100 0.028 0.000 0.952 111 R CB -0.222 30.078 30.300 -0.001 0.000 0.848 111 R HN 0.134 nan 8.270 nan 0.000 0.430 112 R N 0.292 120.743 120.500 -0.082 0.000 2.127 112 R HA -0.085 4.255 4.340 -0.000 0.000 0.238 112 R C 2.026 178.214 176.300 -0.187 0.000 1.134 112 R CA 1.478 57.506 56.100 -0.121 0.000 0.975 112 R CB -0.120 30.101 30.300 -0.131 0.000 0.865 112 R HN 0.312 nan 8.270 nan 0.000 0.447 113 L N -1.208 119.830 121.223 -0.307 0.000 2.249 113 L HA 0.064 4.404 4.340 -0.000 0.000 0.207 113 L C 1.045 177.478 176.870 -0.729 0.000 1.090 113 L CA 0.543 55.019 54.840 -0.605 0.000 0.802 113 L CB 0.092 41.586 42.059 -0.942 0.000 0.947 113 L HN 0.156 nan 8.230 nan 0.000 0.453 114 F N -1.792 118.146 119.950 -0.020 0.000 2.706 114 F HA 0.201 4.728 4.527 0.000 0.000 0.308 114 F C 1.305 177.096 175.800 -0.015 0.000 1.095 114 F CA -0.378 57.613 58.000 -0.015 0.000 1.244 114 F CB 0.157 39.150 39.000 -0.013 0.000 1.063 114 F HN -0.240 nan 8.300 nan 0.000 0.582 115 S N 3.855 119.610 115.700 0.090 0.000 2.405 115 S HA 0.160 4.630 4.470 -0.000 0.000 0.291 115 S C -1.089 173.525 174.600 0.024 0.000 1.137 115 S CA -1.587 56.646 58.200 0.055 0.000 1.061 115 S CB 0.519 63.734 63.200 0.025 0.000 1.001 115 S HN -0.081 nan 8.310 nan 0.000 0.507 116 P HA -0.229 nan 4.420 nan 0.000 0.218 116 P C 1.052 178.352 177.300 -0.001 0.000 1.154 116 P CA 1.471 64.581 63.100 0.017 0.000 0.872 116 P CB 0.124 31.838 31.700 0.023 0.000 0.790 117 R N -0.637 119.862 120.500 -0.002 0.000 2.090 117 R HA -0.012 4.328 4.340 -0.000 0.000 0.228 117 R C 2.455 178.742 176.300 -0.021 0.000 1.110 117 R CA 0.943 57.037 56.100 -0.010 0.000 0.973 117 R CB -0.816 29.479 30.300 -0.008 0.000 0.869 117 R HN 0.121 nan 8.270 nan 0.000 0.440 118 V N 0.833 120.731 119.914 -0.026 0.000 2.379 118 V HA -0.188 3.932 4.120 -0.000 0.000 0.245 118 V C 2.321 178.383 176.094 -0.054 0.000 1.044 118 V CA 1.638 63.913 62.300 -0.041 0.000 1.036 118 V CB -0.419 31.377 31.823 -0.045 0.000 0.664 118 V HN 0.168 nan 8.190 nan 0.000 0.453 119 R N 1.343 121.810 120.500 -0.056 0.000 2.081 119 R HA -0.061 4.279 4.340 -0.000 0.000 0.235 119 R C 2.135 178.403 176.300 -0.054 0.000 1.131 119 R CA 1.936 57.993 56.100 -0.072 0.000 0.960 119 R CB -1.027 29.225 30.300 -0.081 0.000 0.856 119 R HN 0.425 nan 8.270 nan 0.000 0.436 120 A N -0.801 121.997 122.820 -0.036 0.000 1.972 120 A HA -0.117 4.203 4.320 -0.000 0.000 0.219 120 A C 1.883 179.449 177.584 -0.028 0.000 1.169 120 A CA 1.922 53.943 52.037 -0.027 0.000 0.635 120 A CB -0.771 18.219 19.000 -0.017 0.000 0.810 120 A HN 0.583 nan 8.150 nan 0.000 0.446 121 T N -4.233 110.302 114.554 -0.033 0.000 3.105 121 T HA 0.245 4.595 4.350 -0.000 0.000 0.253 121 T C 0.629 175.303 174.700 -0.043 0.000 1.047 121 T CA 0.561 62.641 62.100 -0.033 0.000 0.944 121 T CB -0.341 68.508 68.868 -0.030 0.000 1.016 121 T HN 0.222 nan 8.240 nan 0.000 0.544 122 T N 2.894 117.417 114.554 -0.051 0.000 2.816 122 T HA 0.512 4.862 4.350 -0.000 0.000 0.282 122 T C 0.224 174.893 174.700 -0.052 0.000 0.993 122 T CA -0.132 61.932 62.100 -0.060 0.000 0.994 122 T CB 0.998 69.821 68.868 -0.075 0.000 1.025 122 T HN 0.586 nan 8.240 nan 0.000 0.529 123 T N -0.126 114.396 114.554 -0.054 0.000 2.950 123 T HA 0.573 4.923 4.350 -0.000 0.000 0.288 123 T C 1.573 176.247 174.700 -0.044 0.000 1.035 123 T CA -0.269 61.805 62.100 -0.043 0.000 1.028 123 T CB 1.237 70.082 68.868 -0.038 0.000 1.109 123 T HN 0.589 nan 8.240 nan 0.000 0.514 124 G N 0.588 109.369 108.800 -0.032 0.000 2.476 124 G HA2 -0.087 3.873 3.960 -0.000 0.000 0.218 124 G HA3 -0.087 3.873 3.960 -0.000 0.000 0.218 124 G C 1.751 176.634 174.900 -0.028 0.000 1.164 124 G CA 0.941 46.023 45.100 -0.029 0.000 0.768 124 G HN 1.164 nan 8.290 nan 0.000 0.560 125 A N 1.208 124.017 122.820 -0.019 0.000 1.917 125 A HA -0.142 4.178 4.320 -0.000 0.000 0.219 125 A C 2.087 179.647 177.584 -0.039 0.000 1.182 125 A CA 2.239 54.268 52.037 -0.014 0.000 0.633 125 A CB -0.522 18.477 19.000 -0.002 0.000 0.819 125 A HN 0.343 nan 8.150 nan 0.000 0.448 126 D N -0.078 120.286 120.400 -0.059 0.000 2.149 126 D HA -0.129 4.511 4.640 -0.000 0.000 0.198 126 D C 1.876 178.124 176.300 -0.086 0.000 0.990 126 D CA 1.300 55.249 54.000 -0.084 0.000 0.839 126 D CB -0.303 40.440 40.800 -0.095 0.000 0.948 126 D HN 0.577 nan 8.370 nan 0.000 0.460 127 I N 0.268 120.793 120.570 -0.074 0.000 2.286 127 I HA -0.192 3.978 4.170 -0.000 0.000 0.245 127 I C 2.351 178.434 176.117 -0.057 0.000 1.104 127 I CA 0.261 61.514 61.300 -0.078 0.000 1.397 127 I CB -0.095 37.858 38.000 -0.078 0.000 1.072 127 I HN -0.016 nan 8.210 nan 0.000 0.417 128 L N 1.072 122.273 121.223 -0.035 0.000 1.955 128 L HA -0.224 4.116 4.340 -0.000 0.000 0.213 128 L C 2.357 179.220 176.870 -0.011 0.000 1.072 128 L CA 1.888 56.720 54.840 -0.013 0.000 0.755 128 L CB -0.691 41.373 42.059 0.008 0.000 0.888 128 L HN 0.084 nan 8.230 nan 0.000 0.432 129 I N -0.877 119.684 120.570 -0.016 0.000 2.151 129 I HA -0.294 3.876 4.170 -0.000 0.000 0.243 129 I C 2.311 178.410 176.117 -0.029 0.000 1.080 129 I CA 1.597 62.887 61.300 -0.016 0.000 1.339 129 I CB -0.520 37.458 38.000 -0.036 0.000 1.039 129 I HN 0.434 nan 8.210 nan 0.000 0.409 130 L N -0.513 120.669 121.223 -0.067 0.000 2.046 130 L HA -0.176 4.164 4.340 -0.000 0.000 0.208 130 L C 2.545 179.381 176.870 -0.057 0.000 1.077 130 L CA 1.958 56.737 54.840 -0.102 0.000 0.747 130 L CB -0.857 41.106 42.059 -0.160 0.000 0.896 130 L HN 0.196 nan 8.230 nan 0.000 0.432 131 S N -0.304 115.371 115.700 -0.042 0.000 2.356 131 S HA -0.152 4.318 4.470 -0.000 0.000 0.223 131 S C 1.911 176.516 174.600 0.008 0.000 1.032 131 S CA 1.746 59.936 58.200 -0.018 0.000 1.005 131 S CB -0.507 62.683 63.200 -0.016 0.000 0.867 131 S HN 0.477 nan 8.310 nan 0.000 0.449 132 L N 0.880 122.111 121.223 0.014 0.000 2.191 132 L HA -0.096 4.244 4.340 -0.000 0.000 0.212 132 L C 2.180 179.073 176.870 0.038 0.000 1.103 132 L CA 0.878 55.735 54.840 0.029 0.000 0.769 132 L CB -0.578 41.502 42.059 0.036 0.000 0.908 132 L HN 0.294 nan 8.230 nan 0.000 0.438 133 L N -1.193 120.057 121.223 0.046 0.000 2.072 133 L HA -0.150 4.190 4.340 -0.000 0.000 0.205 133 L C 2.528 179.461 176.870 0.104 0.000 1.079 133 L CA 0.642 55.533 54.840 0.085 0.000 0.752 133 L CB -0.383 41.762 42.059 0.143 0.000 0.906 133 L HN 0.001 nan 8.230 nan 0.000 0.436 134 V N 0.290 120.254 119.914 0.083 0.000 2.287 134 V HA -0.322 3.798 4.120 -0.000 0.000 0.248 134 V C 2.307 178.444 176.094 0.072 0.000 1.053 134 V CA 1.965 64.314 62.300 0.082 0.000 1.027 134 V CB -0.308 31.542 31.823 0.045 0.000 0.646 134 V HN 0.315 nan 8.190 nan 0.000 0.447 135 I N -0.339 120.264 120.570 0.055 0.000 2.226 135 I HA -0.282 3.888 4.170 -0.000 0.000 0.245 135 I C 2.638 178.796 176.117 0.069 0.000 1.100 135 I CA 1.703 63.035 61.300 0.052 0.000 1.374 135 I CB -0.327 37.696 38.000 0.039 0.000 1.057 135 I HN 0.355 nan 8.210 nan 0.000 0.413 136 Q N 0.369 120.209 119.800 0.067 0.000 2.124 136 Q HA -0.247 4.093 4.340 -0.000 0.000 0.202 136 Q C 2.334 178.437 176.000 0.171 0.000 0.977 136 Q CA 2.073 57.924 55.803 0.079 0.000 0.850 136 Q CB -0.663 28.085 28.738 0.017 0.000 0.901 136 Q HN 0.564 nan 8.270 nan 0.000 0.429 137 C N -0.465 118.913 119.300 0.130 0.000 2.435 137 C HA 0.164 4.624 4.460 -0.000 0.000 0.279 137 C C 2.621 177.672 174.990 0.101 0.000 1.321 137 C CA 0.872 59.965 59.018 0.124 0.000 1.752 137 C CB -1.348 26.448 27.740 0.094 0.000 1.959 137 C HN 0.663 nan 8.230 nan 0.000 0.500 138 A N 0.243 123.114 122.820 0.086 0.000 1.897 138 A HA 0.018 4.338 4.320 -0.000 0.000 0.215 138 A C 2.165 179.783 177.584 0.056 0.000 1.181 138 A CA 1.428 53.502 52.037 0.060 0.000 0.620 138 A CB -0.611 18.421 19.000 0.053 0.000 0.821 138 A HN 0.623 nan 8.150 nan 0.000 0.443 139 L N -0.602 120.673 121.223 0.086 0.000 1.994 139 L HA -0.152 4.188 4.340 -0.000 0.000 0.208 139 L C 2.899 179.773 176.870 0.006 0.000 1.071 139 L CA 1.250 56.135 54.840 0.074 0.000 0.745 139 L CB -1.189 40.968 42.059 0.163 0.000 0.892 139 L HN 0.495 nan 8.230 nan 0.000 0.431 140 G N 0.597 109.431 108.800 0.057 0.000 2.553 140 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.218 140 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.218 140 G C 1.591 176.427 174.900 -0.106 0.000 1.195 140 G CA 1.027 46.016 45.100 -0.185 0.000 0.779 140 G HN 0.259 nan 8.290 nan 0.000 0.577 141 L N -0.432 120.778 121.223 -0.021 0.000 2.127 141 L HA -0.084 4.256 4.340 -0.000 0.000 0.211 141 L C 2.761 179.614 176.870 -0.028 0.000 1.089 141 L CA 0.259 55.086 54.840 -0.021 0.000 0.757 141 L CB -0.383 41.674 42.059 -0.004 0.000 0.899 141 L HN 0.137 nan 8.230 nan 0.000 0.434 142 L N -0.219 120.992 121.223 -0.019 0.000 2.275 142 L HA -0.147 4.193 4.340 -0.000 0.000 0.215 142 L C 2.747 179.654 176.870 0.061 0.000 1.119 142 L CA 2.077 56.928 54.840 0.018 0.000 0.790 142 L CB -1.088 40.992 42.059 0.035 0.000 0.919 142 L HN 0.437 nan 8.230 nan 0.000 0.443 143 T N -4.285 110.224 114.554 -0.074 0.000 3.055 143 T HA -0.048 4.302 4.350 -0.000 0.000 0.265 143 T C 1.963 176.699 174.700 0.060 0.000 1.111 143 T CA 0.528 62.530 62.100 -0.163 0.000 1.118 143 T CB -0.414 68.226 68.868 -0.380 0.000 0.909 143 T HN 0.231 nan 8.240 nan 0.000 0.501 144 I N 2.608 123.191 120.570 0.023 0.000 2.118 144 I HA -0.108 4.062 4.170 -0.000 0.000 0.241 144 I C -0.132 175.981 176.117 -0.006 0.000 1.070 144 I CA 1.514 62.819 61.300 0.009 0.000 1.327 144 I CB -1.353 36.611 38.000 -0.060 0.000 1.034 144 I HN 0.252 nan 8.210 nan 0.000 0.405 145 P HA -0.158 nan 4.420 nan 0.000 0.222 145 P C 1.484 178.636 177.300 -0.247 0.000 1.147 145 P CA 1.633 64.610 63.100 -0.204 0.000 0.790 145 P CB -0.113 31.396 31.700 -0.319 0.000 0.780 146 F N 0.221 120.160 119.950 -0.018 0.000 2.473 146 F HA 0.050 4.577 4.527 -0.000 0.000 0.294 146 F C 2.470 178.410 175.800 0.233 0.000 1.103 146 F CA 0.989 59.027 58.000 0.064 0.000 1.442 146 F CB -0.687 38.276 39.000 -0.061 0.000 1.097 146 F HN -0.132 nan 8.300 nan 0.000 0.547 147 S N -0.288 115.653 115.700 0.402 0.000 2.496 147 S HA 0.062 4.532 4.470 -0.000 0.000 0.224 147 S C 2.136 176.835 174.600 0.166 0.000 0.996 147 S CA 0.657 59.057 58.200 0.334 0.000 0.927 147 S CB -0.250 63.112 63.200 0.271 0.000 0.774 147 S HN 0.288 nan 8.310 nan 0.000 0.524 148 A N 1.034 123.901 122.820 0.079 0.000 2.209 148 A HA 0.023 4.343 4.320 -0.000 0.000 0.212 148 A C 1.875 179.433 177.584 -0.043 0.000 1.158 148 A CA 0.598 52.639 52.037 0.006 0.000 0.742 148 A CB -0.247 18.726 19.000 -0.046 0.000 0.790 148 A HN 0.480 nan 8.150 nan 0.000 0.472 149 Q N -0.973 118.777 119.800 -0.084 0.000 2.408 149 Q HA 0.037 4.377 4.340 -0.000 0.000 0.205 149 Q C -0.250 175.455 176.000 -0.492 0.000 0.919 149 Q CA 0.458 56.092 55.803 -0.282 0.000 0.932 149 Q CB 0.280 28.813 28.738 -0.341 0.000 1.058 149 Q HN 0.751 nan 8.270 nan 0.000 0.517 150 H N -0.219 118.886 119.070 0.058 0.000 2.439 150 H HA 0.177 4.733 4.556 -0.000 0.000 0.230 150 H C 0.518 175.865 175.328 0.031 0.000 1.420 150 H CA -0.249 55.823 56.048 0.039 0.000 1.305 150 H CB 0.640 30.423 29.762 0.035 0.000 1.667 150 H HN 0.134 nan 8.280 nan 0.000 0.515 151 M N 0.984 120.636 119.600 0.086 0.000 2.706 151 M HA -0.101 4.379 4.480 -0.000 0.000 0.253 151 M C 1.146 177.487 176.300 0.068 0.000 1.063 151 M CA 0.866 56.210 55.300 0.074 0.000 1.067 151 M CB -0.651 31.981 32.600 0.054 0.000 1.423 151 M HN 0.405 nan 8.290 nan 0.000 0.530 152 D N -1.079 119.366 120.400 0.075 0.000 2.340 152 D HA 0.107 4.747 4.640 -0.000 0.000 0.220 152 D C 1.298 177.620 176.300 0.035 0.000 1.039 152 D CA 0.841 54.871 54.000 0.050 0.000 0.866 152 D CB -0.420 40.410 40.800 0.050 0.000 0.913 152 D HN 0.422 nan 8.370 nan 0.000 0.523 153 G N 0.653 109.479 108.800 0.042 0.000 2.143 153 G HA2 -0.367 3.593 3.960 -0.000 0.000 0.248 153 G HA3 -0.367 3.593 3.960 -0.000 0.000 0.248 153 G C 1.128 176.010 174.900 -0.031 0.000 0.991 153 G CA 0.924 46.029 45.100 0.007 0.000 0.689 153 G HN 0.562 nan 8.290 nan 0.000 0.522 154 S N -0.574 115.108 115.700 -0.030 0.000 2.368 154 S HA -0.046 4.424 4.470 -0.000 0.000 0.224 154 S C 1.831 176.324 174.600 -0.177 0.000 1.029 154 S CA 1.550 59.692 58.200 -0.096 0.000 0.988 154 S CB -0.081 63.050 63.200 -0.115 0.000 0.838 154 S HN 0.401 nan 8.310 nan 0.000 0.462 155 E N 1.373 121.440 120.200 -0.222 0.000 2.028 155 E HA -0.063 4.287 4.350 -0.000 0.000 0.191 155 E C 2.049 178.440 176.600 -0.348 0.000 0.988 155 E CA 1.180 57.368 56.400 -0.353 0.000 0.799 155 E CB -0.550 28.904 29.700 -0.410 0.000 0.755 155 E HN 0.642 nan 8.360 nan 0.000 0.447 156 M N -0.011 119.439 119.600 -0.249 0.000 2.144 156 M HA -0.234 4.246 4.480 -0.000 0.000 0.260 156 M C 2.258 178.464 176.300 -0.157 0.000 1.067 156 M CA 1.456 56.636 55.300 -0.201 0.000 1.095 156 M CB -0.048 32.487 32.600 -0.109 0.000 1.365 156 M HN 0.062 nan 8.290 nan 0.000 0.406 157 M N 0.466 119.992 119.600 -0.123 0.000 2.213 157 M HA -0.168 4.312 4.480 -0.000 0.000 0.263 157 M C 1.689 177.940 176.300 -0.081 0.000 1.062 157 M CA 1.874 57.122 55.300 -0.086 0.000 1.105 157 M CB -0.201 32.363 32.600 -0.060 0.000 1.385 157 M HN 0.162 nan 8.290 nan 0.000 0.417 158 K N -0.660 119.669 120.400 -0.119 0.000 1.984 158 K HA -0.086 4.234 4.320 -0.000 0.000 0.209 158 K C 1.789 178.336 176.600 -0.088 0.000 1.046 158 K CA 1.164 57.397 56.287 -0.090 0.000 0.934 158 K CB -0.422 31.974 32.500 -0.173 0.000 0.717 158 K HN 0.226 nan 8.250 nan 0.000 0.438 159 L N 1.061 122.171 121.223 -0.189 0.000 2.013 159 L HA -0.184 4.156 4.340 -0.000 0.000 0.212 159 L C 2.404 179.265 176.870 -0.014 0.000 1.073 159 L CA 1.615 56.369 54.840 -0.144 0.000 0.753 159 L CB -1.230 40.681 42.059 -0.246 0.000 0.890 159 L HN 0.033 nan 8.230 nan 0.000 0.432 160 V N 0.015 119.878 119.914 -0.085 0.000 2.626 160 V HA -0.139 3.981 4.120 -0.000 0.000 0.252 160 V C 2.633 178.631 176.094 -0.160 0.000 1.067 160 V CA 1.504 63.744 62.300 -0.100 0.000 1.081 160 V CB -1.092 30.666 31.823 -0.109 0.000 0.686 160 V HN 0.544 nan 8.190 nan 0.000 0.468 161 G N -1.073 107.615 108.800 -0.186 0.000 2.402 161 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.216 161 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.216 161 G C 1.293 175.733 174.900 -0.768 0.000 1.162 161 G CA 0.741 45.536 45.100 -0.508 0.000 0.777 161 G HN 0.616 nan 8.290 nan 0.000 0.539 162 W N 1.825 122.829 121.300 -0.494 0.000 2.329 162 W HA -0.012 4.648 4.660 0.000 0.000 0.324 162 W C 2.791 179.150 176.519 -0.268 0.000 1.222 162 W CA 2.715 59.887 57.345 -0.288 0.000 1.270 162 W CB -0.549 28.822 29.460 -0.148 0.000 1.167 162 W HN 0.266 nan 8.180 nan 0.000 0.467 163 A N 0.347 123.085 122.820 -0.137 0.000 1.903 163 A HA -0.363 3.957 4.320 -0.000 0.000 0.219 163 A C 1.929 179.221 177.584 -0.485 0.000 1.191 163 A CA 2.441 54.211 52.037 -0.444 0.000 0.638 163 A CB -1.205 17.716 19.000 -0.132 0.000 0.823 163 A HN 0.631 nan 8.150 nan 0.000 0.451 164 Q N -0.298 119.285 119.800 -0.361 0.000 2.170 164 Q HA -0.131 4.209 4.340 -0.000 0.000 0.203 164 Q C 2.386 178.205 176.000 -0.303 0.000 0.976 164 Q CA 1.756 57.371 55.803 -0.314 0.000 0.858 164 Q CB -0.229 28.352 28.738 -0.261 0.000 0.907 164 Q HN 0.889 nan 8.270 nan 0.000 0.433 165 S N -0.595 114.893 115.700 -0.354 0.000 2.470 165 S HA -0.011 4.459 4.470 -0.000 0.000 0.225 165 S C 1.993 176.464 174.600 -0.215 0.000 1.006 165 S CA 0.342 58.424 58.200 -0.197 0.000 0.934 165 S CB -0.143 62.995 63.200 -0.104 0.000 0.778 165 S HN 0.056 nan 8.310 nan 0.000 0.517 166 V N 2.636 122.252 119.914 -0.495 0.000 2.283 166 V HA -0.114 4.006 4.120 -0.000 0.000 0.243 166 V C 2.732 178.468 176.094 -0.596 0.000 1.039 166 V CA 1.677 63.591 62.300 -0.645 0.000 1.016 166 V CB -0.579 30.567 31.823 -1.129 0.000 0.650 166 V HN 0.627 nan 8.190 nan 0.000 0.449 167 V N -0.718 118.877 119.914 -0.532 0.000 2.970 167 V HA -0.080 4.040 4.120 -0.000 0.000 0.260 167 V C 1.851 177.804 176.094 -0.235 0.000 1.100 167 V CA 1.926 63.962 62.300 -0.441 0.000 1.122 167 V CB -1.251 30.388 31.823 -0.306 0.000 0.721 167 V HN 0.687 nan 8.190 nan 0.000 0.483 168 T N -4.122 110.379 114.554 -0.089 0.000 3.145 168 T HA 0.335 4.685 4.350 -0.000 0.000 0.255 168 T C 0.400 175.351 174.700 0.418 0.000 1.039 168 T CA -0.263 61.966 62.100 0.215 0.000 0.928 168 T CB -0.766 68.207 68.868 0.175 0.000 1.029 168 T HN 0.463 nan 8.240 nan 0.000 0.554 169 F N 0.816 120.828 119.950 0.103 0.000 2.969 169 F HA -0.163 4.364 4.527 -0.000 0.000 0.273 169 F C 0.249 176.059 175.800 0.016 0.000 0.986 169 F CA 0.021 58.065 58.000 0.072 0.000 0.926 169 F CB -2.901 36.070 39.000 -0.047 0.000 0.887 169 F HN 0.472 nan 8.300 nan 0.000 0.816 170 H N -0.080 119.055 119.070 0.107 0.000 2.541 170 H HA 0.568 5.124 4.556 -0.000 0.000 0.316 170 H C 0.847 176.226 175.328 0.084 0.000 1.043 170 H CA 0.100 56.197 56.048 0.082 0.000 1.232 170 H CB 0.983 30.779 29.762 0.058 0.000 1.406 170 H HN 0.401 nan 8.280 nan 0.000 0.469 171 G N 1.596 110.469 108.800 0.121 0.000 2.664 171 G HA2 0.340 4.300 3.960 -0.000 0.000 0.242 171 G HA3 0.340 4.300 3.960 -0.000 0.000 0.242 171 G C 0.938 175.938 174.900 0.166 0.000 1.225 171 G CA 0.046 45.223 45.100 0.129 0.000 0.849 171 G HN 1.036 nan 8.290 nan 0.000 0.581 172 G N -0.822 108.073 108.800 0.159 0.000 2.162 172 G HA2 0.013 3.973 3.960 -0.000 0.000 0.260 172 G HA3 0.013 3.973 3.960 -0.000 0.000 0.260 172 G C 1.476 176.503 174.900 0.212 0.000 0.976 172 G CA 1.267 46.461 45.100 0.156 0.000 0.655 172 G HN 1.789 nan 8.290 nan 0.000 0.533 173 A N 0.834 123.801 122.820 0.246 0.000 1.971 173 A HA -0.044 4.276 4.320 -0.000 0.000 0.222 173 A C 2.784 180.664 177.584 0.493 0.000 1.182 173 A CA 3.016 55.240 52.037 0.312 0.000 0.649 173 A CB -1.006 17.988 19.000 -0.010 0.000 0.818 173 A HN 1.835 nan 8.150 nan 0.000 0.458 174 S N -0.465 115.489 115.700 0.424 0.000 2.402 174 S HA -0.327 4.143 4.470 -0.000 0.000 0.233 174 S C 1.880 176.588 174.600 0.181 0.000 1.030 174 S CA 1.586 60.005 58.200 0.365 0.000 1.003 174 S CB -0.623 62.771 63.200 0.323 0.000 0.813 174 S HN 0.719 nan 8.310 nan 0.000 0.477 175 Q N 0.693 120.575 119.800 0.136 0.000 2.077 175 Q HA -0.175 4.165 4.340 -0.000 0.000 0.206 175 Q C 2.149 178.136 176.000 -0.022 0.000 0.989 175 Q CA 1.817 57.629 55.803 0.014 0.000 0.853 175 Q CB -0.481 28.223 28.738 -0.057 0.000 0.907 175 Q HN 0.717 nan 8.270 nan 0.000 0.418 176 H N -0.066 119.030 119.070 0.042 0.000 2.496 176 H HA -0.145 4.411 4.556 -0.000 0.000 0.296 176 H C 1.621 176.912 175.328 -0.061 0.000 1.107 176 H CA 1.053 57.106 56.048 0.009 0.000 1.263 176 H CB 0.028 29.830 29.762 0.066 0.000 1.369 176 H HN 0.283 nan 8.280 nan 0.000 0.541 177 L N 0.751 121.974 121.223 -0.000 0.000 2.592 177 L HA 0.020 4.360 4.340 -0.000 0.000 0.227 177 L C 0.134 176.909 176.870 -0.159 0.000 1.127 177 L CA -0.240 54.491 54.840 -0.182 0.000 0.884 177 L CB 0.038 41.835 42.059 -0.437 0.000 1.065 177 L HN -0.052 nan 8.230 nan 0.000 0.457 178 D N 2.262 122.607 120.400 -0.093 0.000 2.819 178 D HA -0.033 4.607 4.640 -0.000 0.000 0.236 178 D C 1.398 177.651 176.300 -0.077 0.000 1.181 178 D CA 1.434 55.392 54.000 -0.070 0.000 0.855 178 D CB 0.517 41.285 40.800 -0.052 0.000 1.146 178 D HN 0.420 nan 8.370 nan 0.000 0.540 179 G N 1.641 110.405 108.800 -0.060 0.000 2.168 179 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.263 179 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.263 179 G C 0.585 175.456 174.900 -0.049 0.000 0.977 179 G CA 0.363 45.439 45.100 -0.041 0.000 0.659 179 G HN 0.616 nan 8.290 nan 0.000 0.533 180 V N 0.840 120.695 119.914 -0.099 0.000 3.178 180 V HA 0.503 4.623 4.120 -0.000 0.000 0.306 180 V C 1.358 177.489 176.094 0.062 0.000 1.107 180 V CA 0.518 62.761 62.300 -0.096 0.000 1.195 180 V CB 0.834 32.520 31.823 -0.227 0.000 0.993 180 V HN 1.727 nan 8.190 nan 0.000 0.493 181 A N 5.143 128.113 122.820 0.251 0.000 2.540 181 A HA 0.167 4.487 4.320 -0.000 0.000 0.239 181 A C 0.672 178.288 177.584 0.054 0.000 1.061 181 A CA 0.257 52.398 52.037 0.173 0.000 0.758 181 A CB -0.373 18.687 19.000 0.100 0.000 0.991 181 A HN 1.037 nan 8.150 nan 0.000 0.502 182 F N 2.942 122.783 119.950 -0.182 0.000 2.087 182 F HA -0.277 4.250 4.527 -0.000 0.000 0.299 182 F C 1.751 177.389 175.800 -0.270 0.000 1.100 182 F CA 2.365 60.252 58.000 -0.189 0.000 1.226 182 F CB -0.344 38.557 39.000 -0.165 0.000 0.983 182 F HN 0.629 nan 8.300 nan 0.000 0.479 183 I N -0.016 120.255 120.570 -0.498 0.000 2.182 183 I HA -0.391 3.779 4.170 -0.000 0.000 0.248 183 I C 2.153 177.927 176.117 -0.572 0.000 1.073 183 I CA 1.860 62.767 61.300 -0.656 0.000 1.335 183 I CB -0.878 36.494 38.000 -1.047 0.000 1.031 183 I HN 0.120 nan 8.210 nan 0.000 0.420 184 F N 0.659 120.397 119.950 -0.353 0.000 2.171 184 F HA -0.161 4.366 4.527 0.000 0.000 0.300 184 F C 2.509 178.127 175.800 -0.303 0.000 1.090 184 F CA 1.251 59.085 58.000 -0.276 0.000 1.293 184 F CB -0.850 37.984 39.000 -0.278 0.000 1.013 184 F HN 0.018 nan 8.300 nan 0.000 0.486 185 R N 0.543 120.882 120.500 -0.268 0.000 2.073 185 R HA -0.125 4.215 4.340 -0.000 0.000 0.234 185 R C 2.303 178.437 176.300 -0.275 0.000 1.134 185 R CA 1.260 57.180 56.100 -0.300 0.000 0.952 185 R CB -1.303 28.707 30.300 -0.483 0.000 0.850 185 R HN 0.360 nan 8.270 nan 0.000 0.433 186 L N -0.550 120.395 121.223 -0.464 0.000 2.012 186 L HA -0.220 4.120 4.340 -0.000 0.000 0.210 186 L C 2.615 179.396 176.870 -0.149 0.000 1.073 186 L CA 1.735 56.371 54.840 -0.341 0.000 0.748 186 L CB -0.751 41.117 42.059 -0.318 0.000 0.891 186 L HN 0.232 nan 8.230 nan 0.000 0.431 187 H N 0.258 119.221 119.070 -0.177 0.000 2.352 187 H HA -0.159 4.397 4.556 -0.000 0.000 0.299 187 H C 2.191 177.504 175.328 -0.025 0.000 1.097 187 H CA 1.716 57.721 56.048 -0.072 0.000 1.311 187 H CB -0.015 29.717 29.762 -0.049 0.000 1.377 187 H HN 0.148 nan 8.280 nan 0.000 0.504 188 L N -0.976 120.247 121.223 0.001 0.000 2.056 188 L HA -0.142 4.198 4.340 -0.000 0.000 0.207 188 L C 2.462 179.328 176.870 -0.006 0.000 1.078 188 L CA 0.920 55.740 54.840 -0.033 0.000 0.749 188 L CB -0.358 41.601 42.059 -0.166 0.000 0.901 188 L HN 0.208 nan 8.230 nan 0.000 0.433 189 V N -0.093 119.782 119.914 -0.064 0.000 2.307 189 V HA -0.261 3.859 4.120 -0.000 0.000 0.245 189 V C 2.339 178.465 176.094 0.054 0.000 1.045 189 V CA 1.516 63.782 62.300 -0.056 0.000 1.024 189 V CB -0.348 31.263 31.823 -0.353 0.000 0.651 189 V HN 0.315 nan 8.190 nan 0.000 0.449 190 L N 1.450 122.656 121.223 -0.028 0.000 2.083 190 L HA -0.006 4.334 4.340 -0.000 0.000 0.209 190 L C 2.261 179.144 176.870 0.022 0.000 1.083 190 L CA 2.419 57.262 54.840 0.005 0.000 0.752 190 L CB -1.334 40.700 42.059 -0.041 0.000 0.899 190 L HN 0.263 nan 8.230 nan 0.000 0.433 191 G N -0.815 107.958 108.800 -0.045 0.000 2.408 191 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.217 191 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.217 191 G C 1.525 176.542 174.900 0.194 0.000 1.150 191 G CA 0.965 46.071 45.100 0.010 0.000 0.776 191 G HN 0.423 nan 8.290 nan 0.000 0.542 192 M N 0.355 120.051 119.600 0.160 0.000 2.200 192 M HA -0.021 4.459 4.480 -0.000 0.000 0.265 192 M C 2.774 179.165 176.300 0.151 0.000 1.066 192 M CA 1.308 56.682 55.300 0.123 0.000 1.127 192 M CB -0.398 32.211 32.600 0.015 0.000 1.379 192 M HN 0.109 nan 8.290 nan 0.000 0.420 193 T N 1.568 116.259 114.554 0.227 0.000 2.699 193 T HA -0.152 4.198 4.350 -0.000 0.000 0.268 193 T C 1.781 176.600 174.700 0.199 0.000 1.036 193 T CA 1.240 63.498 62.100 0.263 0.000 1.147 193 T CB -0.427 68.609 68.868 0.279 0.000 0.862 193 T HN 0.331 nan 8.240 nan 0.000 0.446 194 L N -0.464 120.857 121.223 0.162 0.000 2.127 194 L HA -0.078 4.262 4.340 -0.000 0.000 0.211 194 L C 2.200 179.116 176.870 0.077 0.000 1.089 194 L CA 1.245 56.143 54.840 0.097 0.000 0.757 194 L CB -0.540 41.532 42.059 0.023 0.000 0.899 194 L HN 0.227 nan 8.230 nan 0.000 0.434 195 F N -0.779 119.164 119.950 -0.012 0.000 2.259 195 F HA -0.176 4.351 4.527 -0.000 0.000 0.298 195 F C 2.193 178.048 175.800 0.091 0.000 1.088 195 F CA 0.983 58.919 58.000 -0.107 0.000 1.358 195 F CB -0.223 38.553 39.000 -0.372 0.000 1.040 195 F HN -0.041 nan 8.300 nan 0.000 0.505 196 L N -0.185 121.183 121.223 0.241 0.000 2.056 196 L HA -0.125 4.215 4.340 -0.000 0.000 0.207 196 L C 1.784 178.812 176.870 0.263 0.000 1.078 196 L CA 1.737 56.710 54.840 0.221 0.000 0.749 196 L CB -0.425 41.735 42.059 0.167 0.000 0.901 196 L HN 0.081 nan 8.230 nan 0.000 0.433 197 L N -1.848 119.529 121.223 0.256 0.000 2.509 197 L HA -0.068 4.272 4.340 -0.000 0.000 0.222 197 L C 2.208 179.185 176.870 0.179 0.000 1.123 197 L CA 0.268 55.267 54.840 0.264 0.000 0.856 197 L CB -0.626 41.559 42.059 0.209 0.000 0.985 197 L HN 0.258 nan 8.230 nan 0.000 0.456 198 F N 3.460 123.419 119.950 0.015 0.000 2.027 198 F HA -0.188 4.339 4.527 -0.000 0.000 0.297 198 F C -0.274 175.477 175.800 -0.081 0.000 1.129 198 F CA 2.131 60.127 58.000 -0.007 0.000 1.195 198 F CB -1.171 37.898 39.000 0.115 0.000 0.960 198 F HN 0.051 nan 8.300 nan 0.000 0.485 199 P HA -0.191 nan 4.420 nan 0.000 0.228 199 P C 0.550 177.622 177.300 -0.380 0.000 1.151 199 P CA 1.594 64.573 63.100 -0.203 0.000 0.770 199 P CB -0.549 30.913 31.700 -0.395 0.000 0.786 200 F N -0.221 119.785 119.950 0.093 0.000 2.698 200 F HA 0.196 4.723 4.527 -0.000 0.000 0.304 200 F C 1.363 177.148 175.800 -0.024 0.000 1.108 200 F CA -0.672 57.353 58.000 0.043 0.000 1.263 200 F CB 0.323 39.367 39.000 0.073 0.000 1.013 200 F HN -0.064 nan 8.300 nan 0.000 0.532 201 S N -0.050 115.641 115.700 -0.016 0.000 2.811 201 S HA 0.405 4.875 4.470 -0.000 0.000 0.311 201 S C 0.963 175.434 174.600 -0.215 0.000 1.152 201 S CA -0.991 57.155 58.200 -0.090 0.000 0.864 201 S CB 1.412 64.553 63.200 -0.098 0.000 1.226 201 S HN 0.322 nan 8.310 nan 0.000 0.541 202 R N -0.017 120.362 120.500 -0.202 0.000 2.280 202 R HA 0.209 4.549 4.340 -0.000 0.000 0.207 202 R C 1.323 177.484 176.300 -0.232 0.000 1.043 202 R CA 0.685 56.642 56.100 -0.239 0.000 1.006 202 R CB -0.981 29.185 30.300 -0.222 0.000 0.885 202 R HN 0.617 nan 8.270 nan 0.000 0.467 203 L N 1.601 122.619 121.223 -0.342 0.000 2.447 203 L HA -0.120 4.220 4.340 -0.000 0.000 0.225 203 L C 1.861 178.199 176.870 -0.887 0.000 1.148 203 L CA 0.657 55.187 54.840 -0.516 0.000 0.808 203 L CB -0.666 40.916 42.059 -0.795 0.000 0.928 203 L HN 0.287 nan 8.230 nan 0.000 0.448 204 I N -2.457 117.619 120.570 -0.823 0.000 2.700 204 I HA -0.260 3.910 4.170 -0.000 0.000 0.261 204 I C 2.594 178.526 176.117 -0.309 0.000 1.219 204 I CA 1.330 62.207 61.300 -0.705 0.000 1.463 204 I CB -1.288 35.931 38.000 -1.302 0.000 1.092 204 I HN 0.280 nan 8.210 nan 0.000 0.452 205 H N 1.848 120.712 119.070 -0.343 0.000 2.457 205 H HA -0.100 4.456 4.556 -0.000 0.000 0.297 205 H C 1.997 177.374 175.328 0.082 0.000 1.092 205 H CA 1.809 57.813 56.048 -0.074 0.000 1.309 205 H CB -1.077 28.640 29.762 -0.076 0.000 1.382 205 H HN 0.453 nan 8.280 nan 0.000 0.535 206 I N -0.220 120.116 120.570 -0.390 0.000 2.264 206 I HA -0.282 3.888 4.170 -0.000 0.000 0.248 206 I C 2.224 178.344 176.117 0.005 0.000 1.111 206 I CA 1.571 62.682 61.300 -0.316 0.000 1.382 206 I CB -0.615 37.198 38.000 -0.312 0.000 1.060 206 I HN 0.185 nan 8.210 nan 0.000 0.418 207 W N 0.871 122.295 121.300 0.207 0.000 2.364 207 W HA -0.169 4.491 4.660 -0.000 0.000 0.281 207 W C 2.315 178.964 176.519 0.216 0.000 1.219 207 W CA 0.753 58.263 57.345 0.274 0.000 1.220 207 W CB -0.183 29.597 29.460 0.533 0.000 1.127 207 W HN -0.028 nan 8.180 nan 0.000 0.556 208 S N 0.001 115.999 115.700 0.496 0.000 2.660 208 S HA 0.044 4.514 4.470 -0.000 0.000 0.227 208 S C 0.387 175.100 174.600 0.189 0.000 0.948 208 S CA -0.352 58.059 58.200 0.352 0.000 0.948 208 S CB -0.302 63.167 63.200 0.448 0.000 0.779 208 S HN -0.018 nan 8.310 nan 0.000 0.487 209 V N 5.597 125.582 119.914 0.118 0.000 2.539 209 V HA 0.054 4.174 4.120 -0.000 0.000 0.294 209 V C -1.841 174.296 176.094 0.072 0.000 0.994 209 V CA -1.429 60.902 62.300 0.053 0.000 1.169 209 V CB 0.287 32.103 31.823 -0.013 0.000 0.898 209 V HN 0.208 nan 8.190 nan 0.000 0.471 210 P HA -0.018 nan 4.420 nan 0.000 0.238 210 P C 1.032 178.400 177.300 0.113 0.000 1.649 210 P CA 0.656 63.805 63.100 0.081 0.000 0.960 210 P CB -0.019 31.706 31.700 0.041 0.000 1.911 211 V N 0.325 120.292 119.914 0.088 0.000 2.427 211 V HA -0.240 3.880 4.120 -0.000 0.000 0.248 211 V C 2.354 178.501 176.094 0.089 0.000 1.051 211 V CA 1.833 64.182 62.300 0.081 0.000 1.048 211 V CB -1.631 30.224 31.823 0.053 0.000 0.666 211 V HN 0.309 nan 8.190 nan 0.000 0.456 212 E N 0.163 120.416 120.200 0.088 0.000 2.267 212 E HA -0.317 4.033 4.350 -0.000 0.000 0.197 212 E C 2.041 178.711 176.600 0.117 0.000 0.998 212 E CA 1.843 58.290 56.400 0.078 0.000 0.830 212 E CB -1.011 28.729 29.700 0.066 0.000 0.751 212 E HN 0.774 nan 8.360 nan 0.000 0.491 213 Y N 1.429 121.734 120.300 0.008 0.000 2.128 213 Y HA -0.215 4.335 4.550 -0.000 0.000 0.284 213 Y C 1.971 177.864 175.900 -0.012 0.000 1.154 213 Y CA 1.514 59.620 58.100 0.009 0.000 1.149 213 Y CB -0.025 38.452 38.460 0.028 0.000 0.976 213 Y HN 0.030 nan 8.280 nan 0.000 0.505 214 L N -0.243 120.941 121.223 -0.065 0.000 2.263 214 L HA -0.242 4.098 4.340 -0.000 0.000 0.216 214 L C 1.745 178.499 176.870 -0.192 0.000 1.111 214 L CA 1.956 56.694 54.840 -0.170 0.000 0.773 214 L CB -0.682 41.344 42.059 -0.056 0.000 0.906 214 L HN 0.446 nan 8.230 nan 0.000 0.439 215 T N -4.862 109.611 114.554 -0.135 0.000 3.091 215 T HA 0.137 4.487 4.350 -0.000 0.000 0.277 215 T C 0.673 175.296 174.700 -0.129 0.000 0.996 215 T CA -0.466 61.558 62.100 -0.127 0.000 0.897 215 T CB 0.228 69.055 68.868 -0.070 0.000 1.109 215 T HN 0.080 nan 8.240 nan 0.000 0.534 216 R N 1.984 122.401 120.500 -0.137 0.000 2.441 216 R HA 0.316 4.656 4.340 -0.000 0.000 0.284 216 R C -0.265 175.939 176.300 -0.159 0.000 1.070 216 R CA -0.621 55.428 56.100 -0.084 0.000 1.047 216 R CB 0.557 30.880 30.300 0.039 0.000 1.016 216 R HN 0.051 nan 8.270 nan 0.000 0.477 217 K N 3.279 123.625 120.400 -0.091 0.000 2.355 217 K HA -0.063 4.257 4.320 -0.000 0.000 0.270 217 K C 0.940 177.534 176.600 -0.009 0.000 1.003 217 K CA 0.355 56.586 56.287 -0.094 0.000 0.957 217 K CB 0.371 32.858 32.500 -0.022 0.000 0.939 217 K HN 0.650 nan 8.250 nan 0.000 0.482 218 Y N 0.686 120.996 120.300 0.018 0.000 2.089 218 Y HA -0.210 4.340 4.550 -0.000 0.000 0.282 218 Y C 1.084 177.015 175.900 0.052 0.000 1.139 218 Y CA 0.807 58.934 58.100 0.045 0.000 1.123 218 Y CB 0.346 38.825 38.460 0.031 0.000 0.980 218 Y HN 0.389 nan 8.280 nan 0.000 0.493 219 Q N 1.292 121.216 119.800 0.207 0.000 2.279 219 Q HA 0.316 4.656 4.340 -0.000 0.000 0.256 219 Q C -0.996 175.055 176.000 0.084 0.000 0.937 219 Q CA 0.213 56.088 55.803 0.120 0.000 0.933 219 Q CB 1.374 30.164 28.738 0.086 0.000 1.189 219 Q HN 0.345 nan 8.270 nan 0.000 0.417 220 L N 2.252 123.517 121.223 0.070 0.000 2.322 220 L HA 0.619 4.959 4.340 -0.000 0.000 0.281 220 L C -0.451 176.439 176.870 0.033 0.000 1.014 220 L CA -0.998 53.871 54.840 0.049 0.000 0.815 220 L CB 1.784 43.872 42.059 0.048 0.000 1.247 220 L HN 0.183 nan 8.230 nan 0.000 0.421 221 V N 3.606 123.534 119.914 0.025 0.000 2.577 221 V HA 0.447 4.567 4.120 -0.000 0.000 0.303 221 V C -0.242 175.860 176.094 0.013 0.000 1.042 221 V CA -0.669 61.642 62.300 0.019 0.000 0.872 221 V CB 2.159 33.994 31.823 0.021 0.000 0.998 221 V HN 0.685 nan 8.190 nan 0.000 0.423 222 R N 2.940 123.446 120.500 0.009 0.000 2.255 222 R HA 0.734 5.074 4.340 -0.000 0.000 0.326 222 R C 0.219 176.530 176.300 0.019 0.000 0.986 222 R CA -0.298 55.804 56.100 0.003 0.000 0.847 222 R CB 1.845 32.138 30.300 -0.012 0.000 1.111 222 R HN 0.846 nan 8.270 nan 0.000 0.452 223 A N 3.430 126.269 122.820 0.031 0.000 2.346 223 A HA 0.202 4.522 4.320 -0.000 0.000 0.255 223 A C 0.157 177.786 177.584 0.076 0.000 1.113 223 A CA -0.350 51.717 52.037 0.050 0.000 0.798 223 A CB 0.317 19.354 19.000 0.060 0.000 1.073 223 A HN 0.705 nan 8.150 nan 0.000 0.502 224 R N -0.094 120.446 120.500 0.067 0.000 2.640 224 R HA 0.336 4.676 4.340 -0.000 0.000 0.270 224 R C -0.305 176.072 176.300 0.129 0.000 1.024 224 R CA 0.673 56.815 56.100 0.069 0.000 1.085 224 R CB 0.101 30.420 30.300 0.032 0.000 0.963 224 R HN 0.873 nan 8.270 nan 0.000 0.426 225 H N 0.000 119.068 119.070 -0.003 0.000 2.539 225 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 225 H CA 0.000 56.046 56.048 -0.004 0.000 1.023 225 H CB 0.000 29.759 29.762 -0.005 0.000 1.292 225 H HN 0.000 nan 8.280 nan 0.000 0.496