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 1siw_1_C DATA FIRST_RESID 2 DATA SEQUENCE QFLNMFFFDI YPYIAGAVFL IGSWLRYDYG QYTWRAASSQ MLDRKGMNLA DATA SEQUENCE SNLFHIGILG IFVGHFFGML TXXXXXXAWL 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 0.000 176.136 176.000 0.226 0.000 1.003 2 Q CA 0.000 55.914 55.803 0.185 0.000 1.022 2 Q CB 0.000 28.826 28.738 0.147 0.000 1.108 3 F N 1.453 121.474 119.950 0.118 0.000 2.084 3 F HA 0.099 4.626 4.527 -0.000 0.000 0.296 3 F C 1.413 177.312 175.800 0.165 0.000 1.111 3 F CA 1.806 59.874 58.000 0.113 0.000 1.224 3 F CB -0.093 38.943 39.000 0.060 0.000 0.991 3 F HN 0.137 nan 8.300 nan 0.000 0.471 4 L N 0.536 121.926 121.223 0.279 0.000 2.187 4 L HA -0.237 4.103 4.340 -0.000 0.000 0.213 4 L C 2.142 179.215 176.870 0.337 0.000 1.100 4 L CA 1.640 56.641 54.840 0.268 0.000 0.765 4 L CB -0.973 41.360 42.059 0.458 0.000 0.904 4 L HN 0.321 nan 8.230 nan 0.000 0.437 5 N N 0.426 119.316 118.700 0.317 0.000 2.142 5 N HA -0.161 4.579 4.740 -0.000 0.000 0.186 5 N C 1.913 177.636 175.510 0.355 0.000 1.023 5 N CA 1.403 54.701 53.050 0.412 0.000 0.852 5 N CB -0.027 38.635 38.487 0.291 0.000 0.998 5 N HN 0.175 nan 8.380 nan 0.000 0.424 6 M N -1.054 118.647 119.600 0.169 0.000 2.319 6 M HA -0.020 4.460 4.480 -0.000 0.000 0.265 6 M C 1.494 177.818 176.300 0.039 0.000 1.068 6 M CA 0.709 56.081 55.300 0.120 0.000 1.118 6 M CB -0.269 32.368 32.600 0.062 0.000 1.395 6 M HN 0.192 nan 8.290 nan 0.000 0.435 7 F N 1.185 120.967 119.950 -0.280 0.000 2.014 7 F HA -0.158 4.369 4.527 -0.000 0.000 0.295 7 F C 1.810 177.442 175.800 -0.280 0.000 1.145 7 F CA 1.573 59.322 58.000 -0.419 0.000 1.178 7 F CB -0.876 37.648 39.000 -0.794 0.000 0.972 7 F HN -0.067 nan 8.300 nan 0.000 0.476 8 F N -0.901 118.679 119.950 -0.617 0.000 2.202 8 F HA -0.201 4.326 4.527 -0.000 0.000 0.301 8 F C 1.618 176.903 175.800 -0.857 0.000 1.082 8 F CA 1.217 58.654 58.000 -0.938 0.000 1.313 8 F CB -0.452 37.914 39.000 -1.057 0.000 1.024 8 F HN -0.028 nan 8.300 nan 0.000 0.495 9 F N -1.827 118.228 119.950 0.176 0.000 2.682 9 F HA 0.154 4.681 4.527 -0.000 0.000 0.308 9 F C 1.093 177.095 175.800 0.337 0.000 1.093 9 F CA -0.132 58.062 58.000 0.324 0.000 1.244 9 F CB 0.045 39.165 39.000 0.201 0.000 1.052 9 F HN -0.159 nan 8.300 nan 0.000 0.573 10 D N -0.845 119.710 120.400 0.258 0.000 2.434 10 D HA 0.174 4.814 4.640 -0.000 0.000 0.288 10 D C 2.179 178.601 176.300 0.203 0.000 1.083 10 D CA 0.559 54.698 54.000 0.232 0.000 0.903 10 D CB 0.719 41.642 40.800 0.205 0.000 1.476 10 D HN -0.036 nan 8.370 nan 0.000 0.502 11 I N 0.332 120.948 120.570 0.077 0.000 2.594 11 I HA -0.085 4.085 4.170 -0.000 0.000 0.237 11 I C 2.252 178.375 176.117 0.009 0.000 1.071 11 I CA 0.445 61.797 61.300 0.087 0.000 1.427 11 I CB -1.362 36.692 38.000 0.089 0.000 1.218 11 I HN -0.058 nan 8.210 nan 0.000 0.444 12 Y N 4.083 124.108 120.300 -0.459 0.000 2.096 12 Y HA -0.210 4.340 4.550 -0.000 0.000 0.278 12 Y C -0.501 175.258 175.900 -0.236 0.000 1.192 12 Y CA 2.457 60.276 58.100 -0.468 0.000 1.143 12 Y CB -2.073 35.902 38.460 -0.809 0.000 0.963 12 Y HN 0.157 nan 8.280 nan 0.000 0.505 13 P HA -0.230 nan 4.420 nan 0.000 0.218 13 P C 0.967 177.929 177.300 -0.564 0.000 1.146 13 P CA 1.994 64.803 63.100 -0.484 0.000 0.813 13 P CB -0.403 30.994 31.700 -0.505 0.000 0.778 14 Y N -0.795 119.397 120.300 -0.180 0.000 2.448 14 Y HA 0.084 4.634 4.550 -0.000 0.000 0.289 14 Y C 2.663 178.532 175.900 -0.052 0.000 1.114 14 Y CA 0.297 58.331 58.100 -0.110 0.000 1.235 14 Y CB -0.832 37.598 38.460 -0.050 0.000 1.045 14 Y HN -0.156 nan 8.280 nan 0.000 0.554 15 I N -0.641 119.955 120.570 0.042 0.000 2.193 15 I HA -0.258 3.912 4.170 -0.000 0.000 0.240 15 I C 2.521 178.638 176.117 -0.001 0.000 1.084 15 I CA 1.204 62.538 61.300 0.057 0.000 1.365 15 I CB -0.562 37.490 38.000 0.087 0.000 1.064 15 I HN 0.145 nan 8.210 nan 0.000 0.410 16 A N 0.857 123.552 122.820 -0.209 0.000 1.972 16 A HA -0.121 4.199 4.320 -0.000 0.000 0.219 16 A C 2.362 179.954 177.584 0.013 0.000 1.169 16 A CA 1.863 53.804 52.037 -0.160 0.000 0.635 16 A CB -1.282 17.459 19.000 -0.432 0.000 0.810 16 A HN 0.493 nan 8.150 nan 0.000 0.446 17 G N -0.861 107.912 108.800 -0.045 0.000 2.421 17 G HA2 0.114 4.074 3.960 -0.000 0.000 0.217 17 G HA3 0.114 4.074 3.960 -0.000 0.000 0.217 17 G C 1.645 176.686 174.900 0.235 0.000 1.143 17 G CA 1.150 46.289 45.100 0.064 0.000 0.784 17 G HN 0.724 nan 8.290 nan 0.000 0.541 18 A N 0.209 123.150 122.820 0.201 0.000 1.897 18 A HA 0.188 4.508 4.320 -0.000 0.000 0.215 18 A C 2.535 180.252 177.584 0.222 0.000 1.181 18 A CA 1.498 53.664 52.037 0.215 0.000 0.620 18 A CB -0.472 18.640 19.000 0.186 0.000 0.821 18 A HN 0.203 nan 8.150 nan 0.000 0.443 19 V N -0.875 119.178 119.914 0.232 0.000 2.427 19 V HA -0.220 3.900 4.120 -0.000 0.000 0.248 19 V C 2.284 178.535 176.094 0.263 0.000 1.051 19 V CA 2.004 64.462 62.300 0.263 0.000 1.048 19 V CB -0.991 31.018 31.823 0.311 0.000 0.666 19 V HN 0.655 nan 8.190 nan 0.000 0.456 20 F N 0.298 120.345 119.950 0.163 0.000 2.134 20 F HA -0.137 4.390 4.527 -0.000 0.000 0.299 20 F C 1.929 177.873 175.800 0.240 0.000 1.097 20 F CA 1.676 59.787 58.000 0.185 0.000 1.264 20 F CB -0.199 38.911 39.000 0.184 0.000 1.001 20 F HN 0.026 nan 8.300 nan 0.000 0.479 21 L N -0.664 120.595 121.223 0.060 0.000 2.034 21 L HA -0.088 4.252 4.340 -0.000 0.000 0.203 21 L C 2.407 179.336 176.870 0.098 0.000 1.074 21 L CA 0.937 55.773 54.840 -0.008 0.000 0.748 21 L CB -0.704 41.459 42.059 0.173 0.000 0.905 21 L HN 0.163 nan 8.230 nan 0.000 0.439 22 I N 0.405 121.073 120.570 0.163 0.000 2.394 22 I HA -0.127 4.043 4.170 -0.000 0.000 0.251 22 I C 2.210 178.411 176.117 0.141 0.000 1.136 22 I CA 1.318 62.718 61.300 0.167 0.000 1.425 22 I CB -0.508 37.564 38.000 0.119 0.000 1.079 22 I HN 0.121 nan 8.210 nan 0.000 0.425 23 G N -1.071 107.793 108.800 0.107 0.000 2.408 23 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.217 23 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.217 23 G C 1.706 176.648 174.900 0.070 0.000 1.150 23 G CA 0.835 45.959 45.100 0.040 0.000 0.776 23 G HN 0.435 nan 8.290 nan 0.000 0.542 24 S N -0.533 115.213 115.700 0.076 0.000 2.355 24 S HA -0.094 4.376 4.470 -0.000 0.000 0.222 24 S C 1.833 176.569 174.600 0.226 0.000 1.031 24 S CA 1.009 59.304 58.200 0.158 0.000 0.993 24 S CB -0.317 62.868 63.200 -0.025 0.000 0.859 24 S HN 0.595 nan 8.310 nan 0.000 0.453 25 W N 2.544 123.790 121.300 -0.090 0.000 2.333 25 W HA -0.061 4.599 4.660 -0.000 0.000 0.316 25 W C 1.724 178.279 176.519 0.061 0.000 1.215 25 W CA 1.047 58.341 57.345 -0.085 0.000 1.278 25 W CB -1.098 28.309 29.460 -0.088 0.000 1.154 25 W HN 0.244 nan 8.180 nan 0.000 0.486 26 L N 0.225 121.617 121.223 0.281 0.000 2.046 26 L HA -0.199 4.141 4.340 -0.000 0.000 0.208 26 L C 2.780 179.859 176.870 0.348 0.000 1.077 26 L CA 1.896 56.886 54.840 0.250 0.000 0.747 26 L CB -0.842 41.318 42.059 0.169 0.000 0.896 26 L HN -0.079 nan 8.230 nan 0.000 0.432 27 R N -1.137 119.568 120.500 0.341 0.000 2.189 27 R HA -0.200 4.140 4.340 -0.000 0.000 0.218 27 R C 2.291 178.829 176.300 0.396 0.000 1.074 27 R CA 1.016 57.343 56.100 0.380 0.000 0.991 27 R CB -0.181 30.345 30.300 0.378 0.000 0.883 27 R HN 0.305 nan 8.270 nan 0.000 0.457 28 Y N 0.683 121.086 120.300 0.173 0.000 2.243 28 Y HA -0.099 4.451 4.550 -0.000 0.000 0.293 28 Y C 1.374 177.161 175.900 -0.189 0.000 1.124 28 Y CA 1.752 59.703 58.100 -0.248 0.000 1.159 28 Y CB 0.197 38.337 38.460 -0.534 0.000 1.008 28 Y HN 0.103 nan 8.280 nan 0.000 0.527 29 D N -1.338 119.061 120.400 -0.001 0.000 2.194 29 D HA -0.110 4.529 4.640 -0.000 0.000 0.204 29 D C 0.728 176.682 176.300 -0.577 0.000 0.964 29 D CA 1.410 55.229 54.000 -0.302 0.000 0.846 29 D CB -0.100 40.495 40.800 -0.342 0.000 0.962 29 D HN 0.443 nan 8.370 nan 0.000 0.490 30 Y N -1.316 119.004 120.300 0.035 0.000 2.557 30 Y HA 0.447 4.997 4.550 -0.000 0.000 0.247 30 Y C 1.560 177.493 175.900 0.055 0.000 1.164 30 Y CA -0.305 57.815 58.100 0.033 0.000 1.218 30 Y CB 1.316 39.802 38.460 0.043 0.000 1.210 30 Y HN -0.089 nan 8.280 nan 0.000 0.529 31 G N -0.728 108.158 108.800 0.144 0.000 4.773 31 G HA2 0.043 4.003 3.960 -0.000 0.000 0.269 31 G HA3 0.043 4.003 3.960 -0.000 0.000 0.269 31 G C 0.823 175.812 174.900 0.148 0.000 0.992 31 G CA -0.141 45.067 45.100 0.180 0.000 0.775 31 G HN -0.073 nan 8.290 nan 0.000 0.471 32 Q N -0.048 119.750 119.800 -0.003 0.000 2.133 32 Q HA -0.225 4.115 4.340 -0.000 0.000 0.208 32 Q C 1.637 177.697 176.000 0.100 0.000 0.991 32 Q CA 1.343 57.100 55.803 -0.076 0.000 0.867 32 Q CB -0.210 28.412 28.738 -0.195 0.000 0.911 32 Q HN 0.749 nan 8.270 nan 0.000 0.417 33 Y N 1.153 121.463 120.300 0.016 0.000 2.497 33 Y HA -0.170 4.380 4.550 -0.000 0.000 0.292 33 Y C 2.135 178.078 175.900 0.071 0.000 1.137 33 Y CA 1.580 59.700 58.100 0.035 0.000 1.285 33 Y CB 0.269 38.742 38.460 0.021 0.000 0.991 33 Y HN 0.239 nan 8.280 nan 0.000 0.556 34 T N -3.471 111.144 114.554 0.102 0.000 3.086 34 T HA -0.074 4.276 4.350 -0.000 0.000 0.250 34 T C 0.400 175.149 174.700 0.082 0.000 1.074 34 T CA -0.391 61.737 62.100 0.046 0.000 0.988 34 T CB -0.398 68.539 68.868 0.114 0.000 0.988 34 T HN 0.363 nan 8.240 nan 0.000 0.530 35 W N 5.094 126.354 121.300 -0.065 0.000 2.226 35 W HA 0.412 5.072 4.660 0.000 0.000 0.379 35 W C -0.397 176.097 176.519 -0.043 0.000 0.923 35 W CA -0.784 56.544 57.345 -0.027 0.000 1.524 35 W CB 0.084 29.534 29.460 -0.017 0.000 1.552 35 W HN 0.284 nan 8.180 nan 0.000 0.337 36 R N 2.591 123.093 120.500 0.004 0.000 2.752 36 R HA 0.571 4.911 4.340 -0.000 0.000 0.271 36 R C -0.241 175.992 176.300 -0.111 0.000 1.026 36 R CA -0.227 55.864 56.100 -0.014 0.000 0.901 36 R CB 0.507 30.765 30.300 -0.070 0.000 1.243 36 R HN 0.128 nan 8.270 nan 0.000 0.463 37 A N 0.701 123.452 122.820 -0.115 0.000 2.167 37 A HA 0.362 4.682 4.320 -0.000 0.000 0.214 37 A C 0.997 178.419 177.584 -0.270 0.000 1.151 37 A CA 1.017 52.892 52.037 -0.270 0.000 0.735 37 A CB -0.736 18.134 19.000 -0.218 0.000 0.802 37 A HN 1.812 nan 8.150 nan 0.000 0.467 38 A N -0.239 122.474 122.820 -0.179 0.000 2.578 38 A HA -0.083 4.237 4.320 -0.000 0.000 0.298 38 A C 0.642 178.141 177.584 -0.143 0.000 1.472 38 A CA 0.806 52.751 52.037 -0.154 0.000 0.734 38 A CB -2.412 16.492 19.000 -0.159 0.000 1.091 38 A HN 1.571 nan 8.150 nan 0.000 0.426 39 S N 0.031 115.658 115.700 -0.121 0.000 2.568 39 S HA 0.488 4.958 4.470 -0.000 0.000 0.282 39 S C 1.341 175.891 174.600 -0.083 0.000 1.338 39 S CA 0.599 58.739 58.200 -0.101 0.000 1.045 39 S CB 0.466 63.618 63.200 -0.081 0.000 0.873 39 S HN 1.940 nan 8.310 nan 0.000 0.516 40 S N 2.907 118.563 115.700 -0.074 0.000 2.733 40 S HA 0.161 4.631 4.470 -0.000 0.000 0.247 40 S C 1.308 175.880 174.600 -0.047 0.000 1.043 40 S CA -0.157 58.007 58.200 -0.061 0.000 1.066 40 S CB -0.162 62.997 63.200 -0.069 0.000 1.045 40 S HN 0.796 nan 8.310 nan 0.000 0.586 41 Q N 1.506 121.279 119.800 -0.045 0.000 2.077 41 Q HA -0.193 4.147 4.340 -0.000 0.000 0.206 41 Q C 2.078 178.063 176.000 -0.025 0.000 0.989 41 Q CA 2.031 57.815 55.803 -0.032 0.000 0.853 41 Q CB -0.315 28.405 28.738 -0.031 0.000 0.907 41 Q HN 0.761 nan 8.270 nan 0.000 0.418 42 M N 0.059 119.643 119.600 -0.027 0.000 2.108 42 M HA -0.205 4.275 4.480 -0.000 0.000 0.261 42 M C 1.748 178.037 176.300 -0.018 0.000 1.066 42 M CA 1.467 56.755 55.300 -0.021 0.000 1.107 42 M CB -0.043 32.544 32.600 -0.021 0.000 1.356 42 M HN 0.308 nan 8.290 nan 0.000 0.406 43 L N -0.550 120.660 121.223 -0.021 0.000 2.201 43 L HA -0.078 4.262 4.340 -0.000 0.000 0.212 43 L C 0.085 176.946 176.870 -0.014 0.000 1.105 43 L CA 0.774 55.604 54.840 -0.018 0.000 0.775 43 L CB -0.374 41.671 42.059 -0.023 0.000 0.913 43 L HN 0.365 nan 8.230 nan 0.000 0.440 44 D N -1.662 118.729 120.400 -0.015 0.000 2.312 44 D HA 0.151 4.791 4.640 -0.000 0.000 0.229 44 D C 0.652 176.947 176.300 -0.009 0.000 1.337 44 D CA -0.268 53.726 54.000 -0.009 0.000 0.964 44 D CB 0.780 41.576 40.800 -0.008 0.000 1.456 44 D HN -0.184 nan 8.370 nan 0.000 0.547 45 R N 1.596 122.092 120.500 -0.006 0.000 2.193 45 R HA 0.043 4.383 4.340 -0.000 0.000 0.213 45 R C 0.714 177.015 176.300 0.001 0.000 1.055 45 R CA 0.275 56.373 56.100 -0.004 0.000 0.995 45 R CB 0.136 30.434 30.300 -0.003 0.000 0.893 45 R HN 0.184 nan 8.270 nan 0.000 0.459 46 K N 0.556 120.958 120.400 0.004 0.000 2.466 46 K HA -0.102 4.218 4.320 -0.000 0.000 0.278 46 K C 0.664 177.271 176.600 0.011 0.000 1.048 46 K CA 0.965 57.257 56.287 0.008 0.000 1.088 46 K CB 0.210 32.716 32.500 0.009 0.000 0.884 46 K HN 0.348 nan 8.250 nan 0.000 0.478 47 G N 4.163 112.972 108.800 0.014 0.000 2.220 47 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.269 47 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.269 47 G C 0.839 175.750 174.900 0.020 0.000 0.977 47 G CA 0.422 45.533 45.100 0.019 0.000 0.634 47 G HN 0.581 nan 8.290 nan 0.000 0.539 48 M N 0.601 120.210 119.600 0.014 0.000 2.229 48 M HA -0.003 4.477 4.480 -0.000 0.000 0.264 48 M C 2.204 178.521 176.300 0.028 0.000 1.063 48 M CA 1.641 56.950 55.300 0.014 0.000 1.114 48 M CB -1.155 31.446 32.600 0.002 0.000 1.387 48 M HN 0.499 nan 8.290 nan 0.000 0.420 49 N N 0.944 119.660 118.700 0.026 0.000 2.039 49 N HA -0.164 4.576 4.740 -0.000 0.000 0.193 49 N C 1.787 177.325 175.510 0.048 0.000 1.044 49 N CA 1.201 54.270 53.050 0.033 0.000 0.847 49 N CB -0.203 38.299 38.487 0.025 0.000 1.030 49 N HN 0.253 nan 8.380 nan 0.000 0.422 50 L N 1.354 122.604 121.223 0.044 0.000 1.976 50 L HA -0.101 4.239 4.340 -0.000 0.000 0.209 50 L C 2.437 179.349 176.870 0.070 0.000 1.071 50 L CA 2.086 56.957 54.840 0.052 0.000 0.746 50 L CB -1.557 40.527 42.059 0.042 0.000 0.890 50 L HN 0.197 nan 8.230 nan 0.000 0.432 51 A N -0.834 122.024 122.820 0.063 0.000 1.865 51 A HA -0.265 4.055 4.320 -0.000 0.000 0.217 51 A C 2.548 180.203 177.584 0.118 0.000 1.191 51 A CA 2.352 54.433 52.037 0.074 0.000 0.623 51 A CB -1.095 17.928 19.000 0.039 0.000 0.826 51 A HN 0.566 nan 8.150 nan 0.000 0.444 52 S N -0.475 115.296 115.700 0.118 0.000 2.383 52 S HA -0.148 4.322 4.470 -0.000 0.000 0.227 52 S C 1.989 176.774 174.600 0.309 0.000 1.026 52 S CA 1.339 59.670 58.200 0.218 0.000 0.981 52 S CB -0.569 62.728 63.200 0.162 0.000 0.818 52 S HN 0.636 nan 8.310 nan 0.000 0.472 53 N N 1.347 120.159 118.700 0.186 0.000 2.142 53 N HA 0.016 4.756 4.740 -0.000 0.000 0.186 53 N C 1.817 177.426 175.510 0.165 0.000 1.023 53 N CA 1.098 54.247 53.050 0.164 0.000 0.852 53 N CB -0.503 38.043 38.487 0.098 0.000 0.998 53 N HN 0.396 nan 8.380 nan 0.000 0.424 54 L N -0.171 121.140 121.223 0.146 0.000 2.012 54 L HA -0.181 4.159 4.340 -0.000 0.000 0.210 54 L C 2.325 179.271 176.870 0.128 0.000 1.073 54 L CA 1.212 56.124 54.840 0.119 0.000 0.748 54 L CB -0.521 41.602 42.059 0.106 0.000 0.891 54 L HN 0.087 nan 8.230 nan 0.000 0.431 55 F N 0.258 120.221 119.950 0.022 0.000 2.113 55 F HA -0.224 4.303 4.527 -0.000 0.000 0.297 55 F C 2.457 178.206 175.800 -0.084 0.000 1.103 55 F CA 1.812 59.785 58.000 -0.046 0.000 1.248 55 F CB -0.264 38.677 39.000 -0.099 0.000 0.999 55 F HN 0.055 nan 8.300 nan 0.000 0.475 56 H N -0.230 118.944 119.070 0.174 0.000 2.363 56 H HA 0.003 4.559 4.556 -0.000 0.000 0.301 56 H C 2.293 177.596 175.328 -0.042 0.000 1.074 56 H CA 2.138 58.217 56.048 0.052 0.000 1.354 56 H CB -0.181 29.673 29.762 0.154 0.000 1.397 56 H HN 0.269 nan 8.280 nan 0.000 0.516 57 I N -0.236 120.401 120.570 0.112 0.000 2.315 57 I HA -0.162 4.008 4.170 -0.000 0.000 0.248 57 I C 2.620 178.738 176.117 0.003 0.000 1.117 57 I CA 1.132 62.468 61.300 0.061 0.000 1.404 57 I CB -0.358 37.683 38.000 0.068 0.000 1.071 57 I HN 0.351 nan 8.210 nan 0.000 0.419 58 G N 1.086 109.857 108.800 -0.048 0.000 2.414 58 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.215 58 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.215 58 G C 1.647 176.455 174.900 -0.153 0.000 1.188 58 G CA 0.476 45.525 45.100 -0.085 0.000 0.783 58 G HN 0.274 nan 8.290 nan 0.000 0.537 59 I N 0.628 121.000 120.570 -0.331 0.000 2.423 59 I HA -0.054 4.116 4.170 -0.000 0.000 0.254 59 I C 2.474 178.503 176.117 -0.146 0.000 1.151 59 I CA 0.884 61.963 61.300 -0.368 0.000 1.421 59 I CB -0.000 37.569 38.000 -0.717 0.000 1.079 59 I HN 0.122 nan 8.210 nan 0.000 0.431 60 L N -0.575 120.604 121.223 -0.074 0.000 2.179 60 L HA 0.005 4.345 4.340 -0.000 0.000 0.208 60 L C 2.494 179.428 176.870 0.107 0.000 1.096 60 L CA 1.028 55.885 54.840 0.028 0.000 0.779 60 L CB -1.194 40.881 42.059 0.027 0.000 0.922 60 L HN 0.357 nan 8.230 nan 0.000 0.443 61 G N 0.567 109.404 108.800 0.062 0.000 2.421 61 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.216 61 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.216 61 G C 1.503 176.467 174.900 0.107 0.000 1.171 61 G CA 0.409 45.563 45.100 0.090 0.000 0.775 61 G HN 0.103 nan 8.290 nan 0.000 0.543 62 I N 0.482 121.081 120.570 0.048 0.000 2.127 62 I HA -0.142 4.028 4.170 -0.000 0.000 0.241 62 I C 2.471 178.594 176.117 0.010 0.000 1.075 62 I CA 0.966 62.273 61.300 0.012 0.000 1.334 62 I CB -1.331 36.592 38.000 -0.128 0.000 1.040 62 I HN 0.225 nan 8.210 nan 0.000 0.405 63 F N 1.583 121.467 119.950 -0.111 0.000 2.126 63 F HA -0.223 4.304 4.527 -0.000 0.000 0.299 63 F C 2.434 178.270 175.800 0.061 0.000 1.096 63 F CA 1.603 59.561 58.000 -0.069 0.000 1.255 63 F CB -0.342 38.595 39.000 -0.105 0.000 0.997 63 F HN -0.162 nan 8.300 nan 0.000 0.479 64 V N 0.516 120.543 119.914 0.189 0.000 2.295 64 V HA -0.228 3.892 4.120 -0.000 0.000 0.246 64 V C 2.784 179.023 176.094 0.243 0.000 1.049 64 V CA 1.926 64.355 62.300 0.215 0.000 1.024 64 V CB -1.691 30.337 31.823 0.341 0.000 0.648 64 V HN 0.550 nan 8.190 nan 0.000 0.447 65 G N -1.001 107.936 108.800 0.228 0.000 2.459 65 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.217 65 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.217 65 G C 1.351 176.370 174.900 0.199 0.000 1.183 65 G CA 1.256 46.499 45.100 0.238 0.000 0.776 65 G HN 0.579 nan 8.290 nan 0.000 0.552 66 H N -0.786 118.270 119.070 -0.024 0.000 2.352 66 H HA -0.026 4.530 4.556 -0.000 0.000 0.299 66 H C 2.039 177.262 175.328 -0.174 0.000 1.097 66 H CA 1.290 57.293 56.048 -0.074 0.000 1.311 66 H CB -0.557 29.163 29.762 -0.069 0.000 1.377 66 H HN 0.384 nan 8.280 nan 0.000 0.504 67 F N -0.020 119.710 119.950 -0.367 0.000 2.075 67 F HA -0.197 4.330 4.527 -0.000 0.000 0.297 67 F C 1.662 177.192 175.800 -0.449 0.000 1.113 67 F CA 1.331 58.980 58.000 -0.586 0.000 1.218 67 F CB -0.352 38.023 39.000 -1.041 0.000 0.984 67 F HN 0.031 nan 8.300 nan 0.000 0.472 68 F N 0.201 120.154 119.950 0.006 0.000 2.558 68 F HA 0.145 4.672 4.527 -0.000 0.000 0.298 68 F C 2.468 178.205 175.800 -0.103 0.000 1.119 68 F CA 0.885 58.854 58.000 -0.052 0.000 1.451 68 F CB -1.206 37.844 39.000 0.083 0.000 1.091 68 F HN 0.049 nan 8.300 nan 0.000 0.563 69 G N -0.641 108.186 108.800 0.045 0.000 2.426 69 G HA2 -0.081 3.879 3.960 -0.000 0.000 0.214 69 G HA3 -0.081 3.879 3.960 -0.000 0.000 0.214 69 G C 1.533 176.377 174.900 -0.093 0.000 1.156 69 G CA 0.280 45.372 45.100 -0.012 0.000 0.802 69 G HN 0.264 nan 8.290 nan 0.000 0.534 70 M N -0.247 119.257 119.600 -0.159 0.000 2.414 70 M HA 0.394 4.874 4.480 -0.000 0.000 0.251 70 M C 1.575 177.726 176.300 -0.248 0.000 1.116 70 M CA 0.335 55.525 55.300 -0.183 0.000 1.056 70 M CB 0.517 33.018 32.600 -0.165 0.000 1.388 70 M HN 0.053 nan 8.290 nan 0.000 0.487 71 L N -0.929 120.086 121.223 -0.347 0.000 2.664 71 L HA 0.210 4.550 4.340 -0.000 0.000 0.233 71 L C 0.583 177.278 176.870 -0.292 0.000 1.113 71 L CA 0.017 54.614 54.840 -0.405 0.000 0.896 71 L CB -0.013 41.621 42.059 -0.708 0.000 1.163 71 L HN 0.088 nan 8.230 nan 0.000 0.497 80 W N 1.515 122.807 121.300 -0.013 0.000 2.678 80 W HA 0.415 5.075 4.660 -0.000 0.000 0.256 80 W C 0.833 177.343 176.519 -0.015 0.000 1.280 80 W CA 1.392 58.729 57.345 -0.014 0.000 1.345 80 W CB 0.171 29.622 29.460 -0.016 0.000 1.118 80 W HN 0.407 nan 8.180 nan 0.000 0.629 81 L N -1.923 119.411 121.223 0.184 0.000 2.448 81 L HA 0.519 4.859 4.340 -0.000 0.000 0.257 81 L C -2.690 174.217 176.870 0.062 0.000 1.504 81 L CA -1.764 53.137 54.840 0.102 0.000 0.852 81 L CB 0.460 42.575 42.059 0.094 0.000 1.051 81 L HN -0.385 nan 8.230 nan 0.000 0.518 82 P HA 0.128 nan 4.420 nan 0.000 0.274 82 P C 1.127 178.437 177.300 0.017 0.000 1.246 82 P CA -0.452 62.662 63.100 0.023 0.000 0.795 82 P CB 1.949 33.656 31.700 0.011 0.000 1.006 83 I N 1.422 121.997 120.570 0.008 0.000 2.185 83 I HA -0.303 3.867 4.170 -0.000 0.000 0.246 83 I C 2.173 178.296 176.117 0.009 0.000 1.088 83 I CA 2.068 63.368 61.300 0.001 0.000 1.347 83 I CB -0.874 37.120 38.000 -0.009 0.000 1.041 83 I HN 0.566 nan 8.210 nan 0.000 0.415 84 E N -0.823 119.385 120.200 0.014 0.000 2.274 84 E HA -0.129 4.221 4.350 -0.000 0.000 0.194 84 E C 1.925 178.544 176.600 0.032 0.000 0.996 84 E CA 1.360 57.774 56.400 0.024 0.000 0.840 84 E CB -0.582 29.131 29.700 0.021 0.000 0.772 84 E HN 0.401 nan 8.360 nan 0.000 0.491 85 V N 1.491 121.421 119.914 0.026 0.000 2.407 85 V HA -0.174 3.946 4.120 -0.000 0.000 0.245 85 V C 2.234 178.354 176.094 0.043 0.000 1.041 85 V CA 1.815 64.133 62.300 0.030 0.000 1.040 85 V CB -0.400 31.436 31.823 0.023 0.000 0.671 85 V HN 0.203 nan 8.190 nan 0.000 0.455 86 K N 0.003 120.426 120.400 0.038 0.000 2.063 86 K HA -0.278 4.042 4.320 -0.000 0.000 0.208 86 K C 2.275 178.904 176.600 0.049 0.000 1.048 86 K CA 1.912 58.223 56.287 0.040 0.000 0.928 86 K CB -0.203 32.311 32.500 0.024 0.000 0.713 86 K HN 0.486 nan 8.250 nan 0.000 0.442 87 Q N 1.397 121.223 119.800 0.044 0.000 2.084 87 Q HA -0.164 4.176 4.340 -0.000 0.000 0.202 87 Q C 1.712 177.773 176.000 0.101 0.000 0.978 87 Q CA 1.516 57.351 55.803 0.053 0.000 0.844 87 Q CB 0.174 28.938 28.738 0.043 0.000 0.898 87 Q HN 0.183 nan 8.270 nan 0.000 0.426 88 K N -0.176 120.298 120.400 0.123 0.000 2.097 88 K HA -0.137 4.183 4.320 -0.000 0.000 0.206 88 K C 2.129 178.893 176.600 0.274 0.000 1.049 88 K CA 1.681 58.098 56.287 0.217 0.000 0.933 88 K CB -0.085 32.499 32.500 0.141 0.000 0.717 88 K HN 0.317 nan 8.250 nan 0.000 0.442 89 M N 0.231 119.926 119.600 0.159 0.000 2.086 89 M HA -0.158 4.322 4.480 -0.000 0.000 0.261 89 M C 2.467 178.866 176.300 0.164 0.000 1.067 89 M CA 1.688 57.077 55.300 0.149 0.000 1.116 89 M CB -0.404 32.252 32.600 0.093 0.000 1.348 89 M HN 0.187 nan 8.290 nan 0.000 0.407 90 A N 0.456 123.348 122.820 0.121 0.000 1.883 90 A HA -0.197 4.123 4.320 -0.000 0.000 0.217 90 A C 2.157 179.790 177.584 0.081 0.000 1.186 90 A CA 1.887 53.980 52.037 0.093 0.000 0.624 90 A CB -0.729 18.301 19.000 0.049 0.000 0.822 90 A HN 0.487 nan 8.150 nan 0.000 0.444 91 M N -2.190 117.452 119.600 0.071 0.000 2.159 91 M HA -0.100 4.380 4.480 -0.000 0.000 0.263 91 M C 1.854 178.041 176.300 -0.188 0.000 1.063 91 M CA 1.565 56.825 55.300 -0.066 0.000 1.110 91 M CB -0.362 32.167 32.600 -0.118 0.000 1.374 91 M HN 0.492 nan 8.290 nan 0.000 0.411 92 F N -0.557 119.413 119.950 0.032 0.000 2.222 92 F HA 0.180 4.707 4.527 -0.000 0.000 0.285 92 F C 2.613 178.434 175.800 0.034 0.000 1.068 92 F CA 0.910 58.928 58.000 0.029 0.000 1.265 92 F CB -1.028 37.987 39.000 0.024 0.000 1.087 92 F HN -0.006 nan 8.300 nan 0.000 0.511 93 A N 0.458 123.422 122.820 0.239 0.000 1.858 93 A HA -0.050 4.270 4.320 -0.000 0.000 0.216 93 A C 2.468 180.121 177.584 0.114 0.000 1.190 93 A CA 1.963 54.090 52.037 0.151 0.000 0.617 93 A CB -1.659 17.419 19.000 0.131 0.000 0.827 93 A HN 0.411 nan 8.150 nan 0.000 0.443 94 G N -0.863 108.004 108.800 0.112 0.000 2.422 94 G HA2 0.050 4.010 3.960 -0.000 0.000 0.218 94 G HA3 0.050 4.010 3.960 -0.000 0.000 0.218 94 G C 1.481 176.418 174.900 0.061 0.000 1.146 94 G CA 1.283 46.444 45.100 0.100 0.000 0.769 94 G HN 0.736 nan 8.290 nan 0.000 0.547 95 G N 1.027 109.844 108.800 0.027 0.000 2.402 95 G HA2 0.069 4.029 3.960 -0.000 0.000 0.216 95 G HA3 0.069 4.029 3.960 -0.000 0.000 0.216 95 G C 2.023 176.925 174.900 0.002 0.000 1.162 95 G CA 1.474 46.562 45.100 -0.020 0.000 0.777 95 G HN 0.607 nan 8.290 nan 0.000 0.539 96 A N 0.676 123.516 122.820 0.033 0.000 1.898 96 A HA 0.056 4.376 4.320 -0.000 0.000 0.216 96 A C 2.689 180.294 177.584 0.033 0.000 1.181 96 A CA 2.143 54.205 52.037 0.042 0.000 0.620 96 A CB -0.667 18.374 19.000 0.069 0.000 0.819 96 A HN 0.290 nan 8.150 nan 0.000 0.442 97 S N -0.418 115.306 115.700 0.039 0.000 2.370 97 S HA -0.104 4.366 4.470 -0.000 0.000 0.226 97 S C 2.006 176.603 174.600 -0.004 0.000 1.033 97 S CA 1.261 59.475 58.200 0.022 0.000 1.011 97 S CB -0.607 62.614 63.200 0.035 0.000 0.852 97 S HN 0.779 nan 8.310 nan 0.000 0.457 98 G N 0.457 109.260 108.800 0.004 0.000 2.471 98 G HA2 -0.079 3.881 3.960 -0.000 0.000 0.219 98 G HA3 -0.079 3.881 3.960 -0.000 0.000 0.219 98 G C 1.309 176.207 174.900 -0.004 0.000 1.125 98 G CA 0.671 45.766 45.100 -0.008 0.000 0.775 98 G HN 0.438 nan 8.290 nan 0.000 0.548 99 V N 0.308 120.225 119.914 0.005 0.000 2.446 99 V HA -0.007 4.113 4.120 -0.000 0.000 0.244 99 V C 2.724 178.830 176.094 0.020 0.000 1.039 99 V CA 0.862 63.169 62.300 0.012 0.000 1.045 99 V CB -0.155 31.675 31.823 0.013 0.000 0.681 99 V HN 0.220 nan 8.190 nan 0.000 0.459 100 L N -0.319 120.915 121.223 0.017 0.000 2.027 100 L HA -0.145 4.195 4.340 -0.000 0.000 0.206 100 L C 2.600 179.484 176.870 0.023 0.000 1.074 100 L CA 2.030 56.886 54.840 0.026 0.000 0.745 100 L CB -1.340 40.733 42.059 0.024 0.000 0.898 100 L HN 0.495 nan 8.230 nan 0.000 0.433 101 C N -0.437 118.846 119.300 -0.028 0.000 2.413 101 C HA -0.191 4.269 4.460 -0.000 0.000 0.277 101 C C 2.847 177.862 174.990 0.041 0.000 1.228 101 C CA 1.022 59.982 59.018 -0.096 0.000 1.731 101 C CB -0.963 26.650 27.740 -0.212 0.000 2.042 101 C HN 0.546 nan 8.230 nan 0.000 0.468 102 L N 1.159 122.406 121.223 0.039 0.000 2.042 102 L HA -0.062 4.278 4.340 -0.000 0.000 0.210 102 L C 2.263 179.188 176.870 0.091 0.000 1.076 102 L CA 2.029 56.914 54.840 0.075 0.000 0.749 102 L CB -0.791 41.295 42.059 0.045 0.000 0.893 102 L HN 0.334 nan 8.230 nan 0.000 0.432 103 I N -0.279 120.336 120.570 0.075 0.000 2.142 103 I HA -0.179 3.991 4.170 -0.000 0.000 0.240 103 I C 2.591 178.766 176.117 0.096 0.000 1.078 103 I CA 1.475 62.818 61.300 0.072 0.000 1.343 103 I CB -2.252 35.782 38.000 0.058 0.000 1.046 103 I HN 0.378 nan 8.210 nan 0.000 0.405 104 G N 0.765 109.646 108.800 0.134 0.000 2.459 104 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.217 104 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.217 104 G C 1.772 176.768 174.900 0.160 0.000 1.183 104 G CA 0.949 46.151 45.100 0.170 0.000 0.776 104 G HN 0.477 nan 8.290 nan 0.000 0.552 105 G N 0.338 109.316 108.800 0.296 0.000 2.469 105 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.219 105 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.219 105 G C 1.789 176.715 174.900 0.044 0.000 1.150 105 G CA 1.344 46.556 45.100 0.187 0.000 0.763 105 G HN 0.347 nan 8.290 nan 0.000 0.561 106 V N 0.736 120.694 119.914 0.072 0.000 2.427 106 V HA -0.087 4.033 4.120 -0.000 0.000 0.248 106 V C 2.906 179.024 176.094 0.039 0.000 1.051 106 V CA 1.389 63.719 62.300 0.050 0.000 1.048 106 V CB -0.325 31.532 31.823 0.058 0.000 0.666 106 V HN 0.347 nan 8.190 nan 0.000 0.456 107 L N -0.878 120.369 121.223 0.040 0.000 2.093 107 L HA -0.153 4.187 4.340 -0.000 0.000 0.208 107 L C 2.364 179.238 176.870 0.006 0.000 1.085 107 L CA 1.381 56.241 54.840 0.034 0.000 0.755 107 L CB -0.460 41.623 42.059 0.039 0.000 0.904 107 L HN 0.293 nan 8.230 nan 0.000 0.435 108 L N -0.867 120.333 121.223 -0.038 0.000 2.046 108 L HA -0.227 4.113 4.340 -0.000 0.000 0.208 108 L C 2.507 179.320 176.870 -0.094 0.000 1.077 108 L CA 0.717 55.499 54.840 -0.097 0.000 0.747 108 L CB -0.412 41.514 42.059 -0.222 0.000 0.896 108 L HN 0.250 nan 8.230 nan 0.000 0.432 109 L N 0.308 121.484 121.223 -0.078 0.000 2.093 109 L HA -0.195 4.145 4.340 -0.000 0.000 0.208 109 L C 2.545 179.382 176.870 -0.056 0.000 1.085 109 L CA 1.727 56.520 54.840 -0.078 0.000 0.755 109 L CB -0.625 41.404 42.059 -0.049 0.000 0.904 109 L HN 0.161 nan 8.230 nan 0.000 0.435 110 K N -0.464 119.957 120.400 0.037 0.000 2.026 110 K HA -0.253 4.067 4.320 -0.000 0.000 0.208 110 K C 2.411 179.094 176.600 0.137 0.000 1.048 110 K CA 1.606 58.001 56.287 0.180 0.000 0.929 110 K CB -0.231 32.384 32.500 0.191 0.000 0.713 110 K HN 0.309 nan 8.250 nan 0.000 0.439 111 R N 0.851 121.382 120.500 0.051 0.000 2.070 111 R HA -0.170 4.170 4.340 -0.000 0.000 0.233 111 R C 2.529 178.804 176.300 -0.042 0.000 1.137 111 R CA 1.922 58.035 56.100 0.023 0.000 0.945 111 R CB -0.305 29.993 30.300 -0.004 0.000 0.845 111 R HN 0.174 nan 8.270 nan 0.000 0.430 112 R N 0.284 120.728 120.500 -0.093 0.000 2.127 112 R HA -0.107 4.233 4.340 -0.000 0.000 0.238 112 R C 2.142 178.321 176.300 -0.202 0.000 1.134 112 R CA 1.597 57.618 56.100 -0.131 0.000 0.975 112 R CB -0.167 30.050 30.300 -0.139 0.000 0.865 112 R HN 0.334 nan 8.270 nan 0.000 0.447 113 L N -1.119 119.899 121.223 -0.342 0.000 2.249 113 L HA 0.040 4.380 4.340 -0.000 0.000 0.207 113 L C 1.079 177.489 176.870 -0.766 0.000 1.090 113 L CA 0.628 55.076 54.840 -0.653 0.000 0.802 113 L CB 0.073 41.506 42.059 -1.043 0.000 0.947 113 L HN 0.172 nan 8.230 nan 0.000 0.453 114 F N -1.969 117.971 119.950 -0.018 0.000 2.706 114 F HA 0.201 4.728 4.527 0.000 0.000 0.308 114 F C 1.286 177.078 175.800 -0.014 0.000 1.095 114 F CA -0.398 57.594 58.000 -0.014 0.000 1.244 114 F CB 0.091 39.084 39.000 -0.011 0.000 1.063 114 F HN -0.240 nan 8.300 nan 0.000 0.582 115 S N 3.986 119.737 115.700 0.085 0.000 2.400 115 S HA 0.166 4.636 4.470 -0.000 0.000 0.295 115 S C -1.061 173.551 174.600 0.021 0.000 1.113 115 S CA -1.624 56.607 58.200 0.052 0.000 1.064 115 S CB 0.494 63.708 63.200 0.023 0.000 0.990 115 S HN -0.082 nan 8.310 nan 0.000 0.502 116 P HA -0.257 nan 4.420 nan 0.000 0.219 116 P C 1.062 178.361 177.300 -0.001 0.000 1.161 116 P CA 1.595 64.705 63.100 0.017 0.000 0.909 116 P CB 0.074 31.787 31.700 0.022 0.000 0.793 117 R N -0.656 119.842 120.500 -0.003 0.000 2.115 117 R HA -0.026 4.314 4.340 -0.000 0.000 0.230 117 R C 2.443 178.730 176.300 -0.022 0.000 1.111 117 R CA 1.032 57.126 56.100 -0.011 0.000 0.976 117 R CB -0.800 29.494 30.300 -0.009 0.000 0.870 117 R HN 0.158 nan 8.270 nan 0.000 0.445 118 V N 0.625 120.523 119.914 -0.027 0.000 2.407 118 V HA -0.150 3.970 4.120 -0.000 0.000 0.245 118 V C 2.282 178.343 176.094 -0.055 0.000 1.041 118 V CA 1.471 63.745 62.300 -0.044 0.000 1.040 118 V CB -0.382 31.411 31.823 -0.049 0.000 0.671 118 V HN 0.152 nan 8.190 nan 0.000 0.455 119 R N 1.528 121.995 120.500 -0.056 0.000 2.075 119 R HA -0.031 4.309 4.340 -0.000 0.000 0.232 119 R C 2.119 178.389 176.300 -0.051 0.000 1.126 119 R CA 1.904 57.962 56.100 -0.070 0.000 0.963 119 R CB -1.046 29.210 30.300 -0.074 0.000 0.858 119 R HN 0.413 nan 8.270 nan 0.000 0.435 120 A N -0.845 121.955 122.820 -0.034 0.000 2.070 120 A HA -0.106 4.214 4.320 -0.000 0.000 0.220 120 A C 1.796 179.364 177.584 -0.027 0.000 1.159 120 A CA 1.885 53.907 52.037 -0.025 0.000 0.656 120 A CB -0.665 18.326 19.000 -0.015 0.000 0.800 120 A HN 0.588 nan 8.150 nan 0.000 0.453 121 T N -4.817 109.717 114.554 -0.033 0.000 3.044 121 T HA 0.237 4.587 4.350 -0.000 0.000 0.260 121 T C 0.646 175.320 174.700 -0.042 0.000 1.019 121 T CA 0.554 62.635 62.100 -0.033 0.000 0.921 121 T CB -0.275 68.574 68.868 -0.031 0.000 1.053 121 T HN 0.191 nan 8.240 nan 0.000 0.533 122 T N 3.124 117.648 114.554 -0.051 0.000 2.849 122 T HA 0.493 4.843 4.350 -0.000 0.000 0.284 122 T C 0.333 175.002 174.700 -0.051 0.000 1.004 122 T CA -0.077 61.987 62.100 -0.061 0.000 1.021 122 T CB 0.937 69.759 68.868 -0.077 0.000 1.013 122 T HN 0.586 nan 8.240 nan 0.000 0.527 123 T N 0.499 115.021 114.554 -0.053 0.000 2.944 123 T HA 0.552 4.902 4.350 -0.000 0.000 0.284 123 T C 1.624 176.298 174.700 -0.042 0.000 1.010 123 T CA -0.281 61.795 62.100 -0.040 0.000 1.025 123 T CB 1.155 70.003 68.868 -0.034 0.000 1.079 123 T HN 0.590 nan 8.240 nan 0.000 0.516 124 G N 0.337 109.119 108.800 -0.030 0.000 2.446 124 G HA2 -0.038 3.922 3.960 -0.000 0.000 0.217 124 G HA3 -0.038 3.922 3.960 -0.000 0.000 0.217 124 G C 1.752 176.636 174.900 -0.026 0.000 1.168 124 G CA 0.751 45.835 45.100 -0.028 0.000 0.771 124 G HN 1.122 nan 8.290 nan 0.000 0.551 125 A N 1.028 123.837 122.820 -0.018 0.000 1.978 125 A HA -0.092 4.228 4.320 -0.000 0.000 0.220 125 A C 2.060 179.623 177.584 -0.035 0.000 1.170 125 A CA 2.132 54.163 52.037 -0.011 0.000 0.636 125 A CB -0.359 18.643 19.000 0.003 0.000 0.810 125 A HN 0.328 nan 8.150 nan 0.000 0.448 126 D N -0.057 120.310 120.400 -0.055 0.000 2.144 126 D HA -0.085 4.555 4.640 -0.000 0.000 0.200 126 D C 1.877 178.127 176.300 -0.082 0.000 0.978 126 D CA 1.130 55.082 54.000 -0.080 0.000 0.833 126 D CB -0.260 40.484 40.800 -0.092 0.000 0.961 126 D HN 0.548 nan 8.370 nan 0.000 0.470 127 I N 0.421 120.947 120.570 -0.073 0.000 2.286 127 I HA -0.190 3.980 4.170 -0.000 0.000 0.245 127 I C 2.352 178.437 176.117 -0.055 0.000 1.104 127 I CA 0.318 61.572 61.300 -0.077 0.000 1.397 127 I CB -0.033 37.919 38.000 -0.080 0.000 1.072 127 I HN -0.025 nan 8.210 nan 0.000 0.417 128 L N 0.728 121.930 121.223 -0.035 0.000 1.994 128 L HA -0.190 4.150 4.340 -0.000 0.000 0.208 128 L C 2.276 179.141 176.870 -0.008 0.000 1.071 128 L CA 1.806 56.638 54.840 -0.013 0.000 0.745 128 L CB -0.600 41.461 42.059 0.004 0.000 0.892 128 L HN 0.135 nan 8.230 nan 0.000 0.431 129 I N -0.603 119.958 120.570 -0.015 0.000 2.226 129 I HA -0.244 3.926 4.170 -0.000 0.000 0.245 129 I C 2.358 178.463 176.117 -0.020 0.000 1.100 129 I CA 1.524 62.816 61.300 -0.012 0.000 1.374 129 I CB -0.489 37.493 38.000 -0.029 0.000 1.057 129 I HN 0.415 nan 8.210 nan 0.000 0.413 130 L N 0.390 121.581 121.223 -0.053 0.000 2.056 130 L HA -0.127 4.213 4.340 -0.000 0.000 0.207 130 L C 2.580 179.432 176.870 -0.030 0.000 1.078 130 L CA 1.782 56.578 54.840 -0.073 0.000 0.749 130 L CB -0.733 41.243 42.059 -0.139 0.000 0.901 130 L HN 0.069 nan 8.230 nan 0.000 0.433 131 S N -0.315 115.369 115.700 -0.027 0.000 2.370 131 S HA -0.148 4.322 4.470 -0.000 0.000 0.226 131 S C 1.919 176.528 174.600 0.015 0.000 1.033 131 S CA 1.698 59.894 58.200 -0.007 0.000 1.011 131 S CB -0.460 62.733 63.200 -0.012 0.000 0.852 131 S HN 0.461 nan 8.310 nan 0.000 0.457 132 L N 0.753 121.987 121.223 0.018 0.000 2.141 132 L HA -0.057 4.283 4.340 -0.000 0.000 0.209 132 L C 2.148 179.041 176.870 0.037 0.000 1.094 132 L CA 0.914 55.771 54.840 0.028 0.000 0.763 132 L CB -0.540 41.538 42.059 0.032 0.000 0.908 132 L HN 0.296 nan 8.230 nan 0.000 0.437 133 L N -1.168 120.086 121.223 0.052 0.000 2.109 133 L HA -0.136 4.204 4.340 -0.000 0.000 0.207 133 L C 2.477 179.409 176.870 0.103 0.000 1.086 133 L CA 0.492 55.383 54.840 0.086 0.000 0.760 133 L CB -0.305 41.850 42.059 0.159 0.000 0.910 133 L HN 0.020 nan 8.230 nan 0.000 0.437 134 V N -0.074 119.897 119.914 0.095 0.000 2.427 134 V HA -0.263 3.857 4.120 -0.000 0.000 0.248 134 V C 2.388 178.521 176.094 0.065 0.000 1.051 134 V CA 1.293 63.647 62.300 0.090 0.000 1.048 134 V CB -0.232 31.629 31.823 0.063 0.000 0.666 134 V HN 0.259 nan 8.190 nan 0.000 0.456 135 I N -0.056 120.544 120.570 0.051 0.000 2.163 135 I HA -0.226 3.944 4.170 -0.000 0.000 0.240 135 I C 2.540 178.691 176.117 0.056 0.000 1.081 135 I CA 1.751 63.076 61.300 0.043 0.000 1.353 135 I CB -1.320 36.698 38.000 0.030 0.000 1.054 135 I HN 0.386 nan 8.210 nan 0.000 0.407 136 Q N 0.438 120.272 119.800 0.057 0.000 2.135 136 Q HA -0.226 4.114 4.340 -0.000 0.000 0.204 136 Q C 2.519 178.615 176.000 0.160 0.000 0.981 136 Q CA 2.058 57.909 55.803 0.081 0.000 0.856 136 Q CB -0.658 28.087 28.738 0.012 0.000 0.902 136 Q HN 0.546 nan 8.270 nan 0.000 0.425 137 C N -0.633 118.728 119.300 0.102 0.000 2.466 137 C HA 0.144 4.604 4.460 -0.000 0.000 0.278 137 C C 2.662 177.689 174.990 0.061 0.000 1.288 137 C CA 0.941 60.009 59.018 0.084 0.000 1.722 137 C CB -1.363 26.406 27.740 0.048 0.000 2.017 137 C HN 0.668 nan 8.230 nan 0.000 0.488 138 A N 0.244 123.095 122.820 0.053 0.000 1.902 138 A HA -0.038 4.282 4.320 -0.000 0.000 0.217 138 A C 2.200 179.791 177.584 0.011 0.000 1.181 138 A CA 1.617 53.671 52.037 0.029 0.000 0.623 138 A CB -0.678 18.340 19.000 0.031 0.000 0.818 138 A HN 0.654 nan 8.150 nan 0.000 0.443 139 L N -0.750 120.493 121.223 0.034 0.000 2.017 139 L HA -0.154 4.186 4.340 -0.000 0.000 0.208 139 L C 2.894 179.695 176.870 -0.115 0.000 1.073 139 L CA 1.224 56.064 54.840 -0.000 0.000 0.745 139 L CB -1.012 41.109 42.059 0.103 0.000 0.894 139 L HN 0.508 nan 8.230 nan 0.000 0.432 140 G N 0.301 109.034 108.800 -0.112 0.000 2.491 140 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.218 140 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.218 140 G C 1.596 176.374 174.900 -0.203 0.000 1.180 140 G CA 0.859 45.733 45.100 -0.377 0.000 0.774 140 G HN 0.261 nan 8.290 nan 0.000 0.562 141 L N -0.446 120.724 121.223 -0.088 0.000 2.131 141 L HA -0.040 4.300 4.340 -0.000 0.000 0.210 141 L C 2.684 179.518 176.870 -0.061 0.000 1.092 141 L CA 0.183 54.987 54.840 -0.061 0.000 0.759 141 L CB -0.341 41.700 42.059 -0.030 0.000 0.903 141 L HN 0.131 nan 8.230 nan 0.000 0.435 142 L N -0.258 120.926 121.223 -0.064 0.000 2.275 142 L HA -0.133 4.207 4.340 -0.000 0.000 0.215 142 L C 2.731 179.610 176.870 0.015 0.000 1.119 142 L CA 2.001 56.833 54.840 -0.014 0.000 0.790 142 L CB -1.160 40.892 42.059 -0.012 0.000 0.919 142 L HN 0.417 nan 8.230 nan 0.000 0.443 143 T N -4.273 110.183 114.554 -0.162 0.000 3.085 143 T HA -0.019 4.331 4.350 -0.000 0.000 0.263 143 T C 1.934 176.627 174.700 -0.012 0.000 1.127 143 T CA 0.442 62.367 62.100 -0.293 0.000 1.103 143 T CB -0.350 68.150 68.868 -0.614 0.000 0.921 143 T HN 0.225 nan 8.240 nan 0.000 0.510 144 I N 2.515 123.081 120.570 -0.006 0.000 2.142 144 I HA -0.064 4.106 4.170 -0.000 0.000 0.240 144 I C -0.117 176.011 176.117 0.018 0.000 1.078 144 I CA 1.255 62.556 61.300 0.002 0.000 1.343 144 I CB -1.181 36.782 38.000 -0.062 0.000 1.046 144 I HN 0.242 nan 8.210 nan 0.000 0.405 145 P HA -0.170 nan 4.420 nan 0.000 0.222 145 P C 1.567 178.781 177.300 -0.143 0.000 1.147 145 P CA 1.662 64.692 63.100 -0.117 0.000 0.790 145 P CB -0.118 31.459 31.700 -0.205 0.000 0.780 146 F N 0.616 120.560 119.950 -0.010 0.000 2.187 146 F HA -0.025 4.502 4.527 -0.000 0.000 0.295 146 F C 2.617 178.538 175.800 0.200 0.000 1.091 146 F CA 1.235 59.276 58.000 0.068 0.000 1.308 146 F CB -0.949 38.019 39.000 -0.053 0.000 1.030 146 F HN -0.132 nan 8.300 nan 0.000 0.487 147 S N -0.124 115.805 115.700 0.381 0.000 2.447 147 S HA -0.087 4.383 4.470 -0.000 0.000 0.233 147 S C 2.232 176.953 174.600 0.201 0.000 1.006 147 S CA 0.782 59.160 58.200 0.297 0.000 0.957 147 S CB -0.470 62.871 63.200 0.235 0.000 0.773 147 S HN 0.340 nan 8.310 nan 0.000 0.507 148 A N 1.241 124.140 122.820 0.132 0.000 2.015 148 A HA -0.099 4.221 4.320 -0.000 0.000 0.219 148 A C 1.933 179.566 177.584 0.081 0.000 1.163 148 A CA 0.940 53.020 52.037 0.072 0.000 0.646 148 A CB -0.394 18.609 19.000 0.005 0.000 0.806 148 A HN 0.531 nan 8.150 nan 0.000 0.448 149 Q N -1.186 118.700 119.800 0.143 0.000 2.472 149 Q HA -0.050 4.290 4.340 -0.000 0.000 0.208 149 Q C -0.397 175.565 176.000 -0.063 0.000 0.958 149 Q CA 0.644 56.492 55.803 0.075 0.000 0.932 149 Q CB 0.081 28.902 28.738 0.138 0.000 1.007 149 Q HN 0.858 nan 8.270 nan 0.000 0.508 150 H N -1.113 117.985 119.070 0.046 0.000 2.511 150 H HA 0.177 4.733 4.556 -0.000 0.000 0.228 150 H C 0.326 175.669 175.328 0.024 0.000 1.424 150 H CA -0.284 55.782 56.048 0.031 0.000 1.321 150 H CB 0.428 30.207 29.762 0.028 0.000 1.720 150 H HN 0.040 nan 8.280 nan 0.000 0.512 151 M N 0.675 120.329 119.600 0.091 0.000 2.623 151 M HA -0.103 4.377 4.480 -0.000 0.000 0.258 151 M C 0.974 177.308 176.300 0.058 0.000 1.067 151 M CA 0.884 56.227 55.300 0.072 0.000 1.068 151 M CB -0.425 32.205 32.600 0.051 0.000 1.409 151 M HN 0.547 nan 8.290 nan 0.000 0.504 152 D N -0.914 119.519 120.400 0.056 0.000 2.336 152 D HA 0.073 4.713 4.640 -0.000 0.000 0.229 152 D C 1.212 177.535 176.300 0.038 0.000 1.061 152 D CA 0.802 54.825 54.000 0.038 0.000 0.875 152 D CB -0.488 40.330 40.800 0.030 0.000 0.904 152 D HN 0.438 nan 8.370 nan 0.000 0.525 153 G N 1.122 109.951 108.800 0.048 0.000 2.179 153 G HA2 -0.388 3.572 3.960 -0.000 0.000 0.257 153 G HA3 -0.388 3.572 3.960 -0.000 0.000 0.257 153 G C 1.103 176.000 174.900 -0.006 0.000 1.010 153 G CA 0.984 46.094 45.100 0.016 0.000 0.736 153 G HN 0.564 nan 8.290 nan 0.000 0.513 154 S N -0.779 114.936 115.700 0.026 0.000 2.355 154 S HA -0.057 4.413 4.470 -0.000 0.000 0.222 154 S C 1.861 176.403 174.600 -0.097 0.000 1.031 154 S CA 1.550 59.752 58.200 0.003 0.000 0.993 154 S CB -0.089 63.166 63.200 0.091 0.000 0.859 154 S HN 0.423 nan 8.310 nan 0.000 0.453 155 E N 1.434 121.525 120.200 -0.181 0.000 2.017 155 E HA -0.133 4.217 4.350 -0.000 0.000 0.193 155 E C 2.081 178.466 176.600 -0.358 0.000 0.997 155 E CA 1.383 57.555 56.400 -0.380 0.000 0.804 155 E CB -0.603 28.777 29.700 -0.532 0.000 0.757 155 E HN 0.661 nan 8.360 nan 0.000 0.448 156 M N 0.057 119.501 119.600 -0.259 0.000 2.106 156 M HA -0.251 4.229 4.480 -0.000 0.000 0.259 156 M C 2.301 178.503 176.300 -0.163 0.000 1.068 156 M CA 1.551 56.728 55.300 -0.206 0.000 1.100 156 M CB -0.076 32.456 32.600 -0.115 0.000 1.351 156 M HN 0.075 nan 8.290 nan 0.000 0.404 157 M N 0.646 120.171 119.600 -0.124 0.000 2.149 157 M HA -0.194 4.286 4.480 -0.000 0.000 0.261 157 M C 1.687 177.925 176.300 -0.103 0.000 1.064 157 M CA 1.944 57.187 55.300 -0.094 0.000 1.102 157 M CB -0.246 32.319 32.600 -0.058 0.000 1.369 157 M HN 0.188 nan 8.290 nan 0.000 0.408 158 K N -0.680 119.644 120.400 -0.126 0.000 2.001 158 K HA -0.087 4.233 4.320 -0.000 0.000 0.208 158 K C 1.820 178.359 176.600 -0.101 0.000 1.048 158 K CA 1.176 57.404 56.287 -0.098 0.000 0.932 158 K CB -0.434 31.973 32.500 -0.156 0.000 0.715 158 K HN 0.247 nan 8.250 nan 0.000 0.437 159 L N 1.035 122.150 121.223 -0.180 0.000 2.042 159 L HA -0.171 4.169 4.340 -0.000 0.000 0.210 159 L C 2.406 179.276 176.870 -0.001 0.000 1.076 159 L CA 1.565 56.337 54.840 -0.113 0.000 0.749 159 L CB -1.195 40.739 42.059 -0.208 0.000 0.893 159 L HN 0.022 nan 8.230 nan 0.000 0.432 160 V N 0.111 119.972 119.914 -0.089 0.000 2.515 160 V HA -0.147 3.973 4.120 -0.000 0.000 0.250 160 V C 2.642 178.627 176.094 -0.180 0.000 1.058 160 V CA 1.548 63.780 62.300 -0.113 0.000 1.064 160 V CB -1.059 30.689 31.823 -0.124 0.000 0.675 160 V HN 0.542 nan 8.190 nan 0.000 0.461 161 G N -1.101 107.558 108.800 -0.236 0.000 2.404 161 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.215 161 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.215 161 G C 1.311 175.808 174.900 -0.672 0.000 1.174 161 G CA 0.775 45.528 45.100 -0.579 0.000 0.780 161 G HN 0.624 nan 8.290 nan 0.000 0.537 162 W N 1.874 122.915 121.300 -0.432 0.000 2.332 162 W HA 0.016 4.676 4.660 0.000 0.000 0.321 162 W C 2.766 179.171 176.519 -0.190 0.000 1.219 162 W CA 2.585 59.817 57.345 -0.189 0.000 1.277 162 W CB -0.533 28.865 29.460 -0.104 0.000 1.161 162 W HN 0.275 nan 8.180 nan 0.000 0.476 163 A N 0.553 123.257 122.820 -0.194 0.000 1.884 163 A HA -0.364 3.956 4.320 -0.000 0.000 0.219 163 A C 1.898 179.188 177.584 -0.490 0.000 1.197 163 A CA 2.528 54.272 52.037 -0.490 0.000 0.637 163 A CB -1.247 17.645 19.000 -0.180 0.000 0.827 163 A HN 0.627 nan 8.150 nan 0.000 0.450 164 Q N -0.376 119.214 119.800 -0.351 0.000 2.291 164 Q HA -0.073 4.267 4.340 -0.000 0.000 0.205 164 Q C 2.262 178.091 176.000 -0.285 0.000 0.970 164 Q CA 1.351 56.974 55.803 -0.301 0.000 0.876 164 Q CB -0.173 28.412 28.738 -0.254 0.000 0.935 164 Q HN 0.674 nan 8.270 nan 0.000 0.455 165 S N 0.176 115.687 115.700 -0.315 0.000 2.395 165 S HA -0.068 4.402 4.470 -0.000 0.000 0.225 165 S C 2.123 176.608 174.600 -0.192 0.000 1.027 165 S CA 0.654 58.754 58.200 -0.168 0.000 0.965 165 S CB -0.018 63.163 63.200 -0.032 0.000 0.812 165 S HN 0.130 nan 8.310 nan 0.000 0.482 166 V N 2.330 121.961 119.914 -0.471 0.000 2.270 166 V HA -0.140 3.980 4.120 -0.000 0.000 0.245 166 V C 2.496 178.264 176.094 -0.544 0.000 1.043 166 V CA 1.853 63.789 62.300 -0.607 0.000 1.014 166 V CB -0.850 30.333 31.823 -1.066 0.000 0.645 166 V HN 0.572 nan 8.190 nan 0.000 0.447 167 V N -0.545 119.086 119.914 -0.472 0.000 3.078 167 V HA -0.081 4.039 4.120 -0.000 0.000 0.265 167 V C 1.830 177.864 176.094 -0.099 0.000 1.122 167 V CA 1.965 64.064 62.300 -0.335 0.000 1.141 167 V CB -1.223 30.445 31.823 -0.258 0.000 0.735 167 V HN 0.709 nan 8.190 nan 0.000 0.498 168 T N -4.886 109.661 114.554 -0.011 0.000 3.134 168 T HA 0.329 4.679 4.350 -0.000 0.000 0.260 168 T C 0.460 175.461 174.700 0.502 0.000 1.027 168 T CA -0.157 62.108 62.100 0.275 0.000 0.913 168 T CB -0.646 68.340 68.868 0.197 0.000 1.046 168 T HN 0.457 nan 8.240 nan 0.000 0.553 169 F N 0.870 120.916 119.950 0.160 0.000 3.090 169 F HA -0.167 4.360 4.527 0.000 0.000 0.282 169 F C 0.098 175.917 175.800 0.032 0.000 0.923 169 F CA 0.085 58.140 58.000 0.092 0.000 0.977 169 F CB -2.929 36.046 39.000 -0.040 0.000 0.954 169 F HN 0.453 nan 8.300 nan 0.000 0.695 170 H N -0.210 118.926 119.070 0.110 0.000 2.594 170 H HA 0.555 5.111 4.556 -0.000 0.000 0.304 170 H C 0.945 176.323 175.328 0.084 0.000 1.068 170 H CA -0.042 56.058 56.048 0.086 0.000 1.308 170 H CB 0.876 30.682 29.762 0.072 0.000 1.409 170 H HN 0.315 nan 8.280 nan 0.000 0.460 171 G N 1.287 110.166 108.800 0.132 0.000 2.664 171 G HA2 0.349 4.309 3.960 -0.000 0.000 0.242 171 G HA3 0.349 4.309 3.960 -0.000 0.000 0.242 171 G C 0.943 175.923 174.900 0.134 0.000 1.225 171 G CA 0.016 45.188 45.100 0.120 0.000 0.849 171 G HN 0.980 nan 8.290 nan 0.000 0.581 172 G N -0.893 107.985 108.800 0.129 0.000 2.176 172 G HA2 0.025 3.985 3.960 -0.000 0.000 0.253 172 G HA3 0.025 3.985 3.960 -0.000 0.000 0.253 172 G C 1.473 176.458 174.900 0.141 0.000 0.979 172 G CA 1.212 46.376 45.100 0.106 0.000 0.641 172 G HN 1.791 nan 8.290 nan 0.000 0.530 173 A N 0.848 123.798 122.820 0.217 0.000 2.009 173 A HA -0.031 4.289 4.320 -0.000 0.000 0.222 173 A C 2.746 180.627 177.584 0.495 0.000 1.175 173 A CA 3.011 55.249 52.037 0.335 0.000 0.651 173 A CB -0.917 18.152 19.000 0.116 0.000 0.815 173 A HN 1.862 nan 8.150 nan 0.000 0.459 174 S N -0.666 115.266 115.700 0.386 0.000 2.419 174 S HA -0.255 4.215 4.470 -0.000 0.000 0.233 174 S C 1.837 176.506 174.600 0.115 0.000 1.016 174 S CA 1.369 59.746 58.200 0.294 0.000 0.974 174 S CB -0.508 62.858 63.200 0.278 0.000 0.786 174 S HN 0.722 nan 8.310 nan 0.000 0.492 175 Q N 0.577 120.414 119.800 0.062 0.000 2.084 175 Q HA -0.133 4.207 4.340 -0.000 0.000 0.202 175 Q C 2.091 178.054 176.000 -0.062 0.000 0.978 175 Q CA 1.643 57.421 55.803 -0.041 0.000 0.844 175 Q CB -0.423 28.247 28.738 -0.113 0.000 0.898 175 Q HN 0.704 nan 8.270 nan 0.000 0.426 176 H N 0.240 119.335 119.070 0.041 0.000 2.466 176 H HA -0.136 4.420 4.556 -0.000 0.000 0.297 176 H C 1.749 177.040 175.328 -0.063 0.000 1.113 176 H CA 1.088 57.143 56.048 0.010 0.000 1.273 176 H CB -0.022 29.779 29.762 0.066 0.000 1.371 176 H HN 0.277 nan 8.280 nan 0.000 0.528 177 L N 0.870 122.088 121.223 -0.008 0.000 2.599 177 L HA 0.002 4.342 4.340 -0.000 0.000 0.230 177 L C 0.137 176.910 176.870 -0.162 0.000 1.141 177 L CA -0.159 54.565 54.840 -0.193 0.000 0.877 177 L CB -0.091 41.690 42.059 -0.463 0.000 1.009 177 L HN -0.048 nan 8.230 nan 0.000 0.447 178 D N 1.922 122.269 120.400 -0.088 0.000 2.570 178 D HA 0.075 4.715 4.640 -0.000 0.000 0.243 178 D C 1.344 177.608 176.300 -0.061 0.000 1.171 178 D CA 1.409 55.372 54.000 -0.061 0.000 0.879 178 D CB 0.857 41.636 40.800 -0.035 0.000 1.143 178 D HN 0.369 nan 8.370 nan 0.000 0.511 179 G N 1.496 110.266 108.800 -0.050 0.000 2.176 179 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.253 179 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.253 179 G C 0.480 175.348 174.900 -0.054 0.000 0.979 179 G CA 0.219 45.300 45.100 -0.032 0.000 0.641 179 G HN 0.608 nan 8.290 nan 0.000 0.530 180 V N 1.411 121.258 119.914 -0.111 0.000 2.811 180 V HA 0.625 4.745 4.120 -0.000 0.000 0.302 180 V C 1.235 177.331 176.094 0.004 0.000 1.063 180 V CA 0.393 62.604 62.300 -0.148 0.000 1.088 180 V CB 0.961 32.610 31.823 -0.290 0.000 0.982 180 V HN 1.686 nan 8.190 nan 0.000 0.485 181 A N 5.663 128.570 122.820 0.145 0.000 2.531 181 A HA 0.129 4.449 4.320 -0.000 0.000 0.236 181 A C 0.717 178.346 177.584 0.076 0.000 1.062 181 A CA 0.318 52.442 52.037 0.145 0.000 0.760 181 A CB -0.335 18.721 19.000 0.094 0.000 0.995 181 A HN 1.081 nan 8.150 nan 0.000 0.501 182 F N 2.539 122.403 119.950 -0.142 0.000 2.115 182 F HA -0.252 4.275 4.527 -0.000 0.000 0.300 182 F C 1.801 177.458 175.800 -0.238 0.000 1.092 182 F CA 2.111 60.017 58.000 -0.157 0.000 1.245 182 F CB -0.237 38.686 39.000 -0.128 0.000 0.995 182 F HN 0.643 nan 8.300 nan 0.000 0.481 183 I N -0.892 119.378 120.570 -0.499 0.000 2.399 183 I HA -0.380 3.790 4.170 -0.000 0.000 0.254 183 I C 2.013 177.755 176.117 -0.624 0.000 1.146 183 I CA 1.455 62.344 61.300 -0.685 0.000 1.412 183 I CB -0.363 37.051 38.000 -0.976 0.000 1.076 183 I HN 0.078 nan 8.210 nan 0.000 0.432 184 F N 0.815 120.524 119.950 -0.402 0.000 2.259 184 F HA -0.095 4.432 4.527 0.000 0.000 0.298 184 F C 2.546 178.157 175.800 -0.314 0.000 1.088 184 F CA 0.898 58.715 58.000 -0.306 0.000 1.358 184 F CB -0.599 38.219 39.000 -0.302 0.000 1.040 184 F HN -0.049 nan 8.300 nan 0.000 0.505 185 R N 0.554 120.904 120.500 -0.251 0.000 2.070 185 R HA -0.141 4.199 4.340 -0.000 0.000 0.232 185 R C 2.335 178.482 176.300 -0.254 0.000 1.138 185 R CA 1.319 57.266 56.100 -0.254 0.000 0.936 185 R CB -1.338 28.754 30.300 -0.346 0.000 0.839 185 R HN 0.336 nan 8.270 nan 0.000 0.429 186 L N -0.289 120.624 121.223 -0.516 0.000 1.997 186 L HA -0.276 4.064 4.340 -0.000 0.000 0.216 186 L C 2.656 179.416 176.870 -0.184 0.000 1.074 186 L CA 1.960 56.561 54.840 -0.399 0.000 0.763 186 L CB -0.789 41.011 42.059 -0.432 0.000 0.890 186 L HN 0.287 nan 8.230 nan 0.000 0.434 187 H N 0.072 119.012 119.070 -0.217 0.000 2.353 187 H HA -0.178 4.378 4.556 -0.000 0.000 0.298 187 H C 2.171 177.477 175.328 -0.036 0.000 1.103 187 H CA 1.777 57.763 56.048 -0.104 0.000 1.293 187 H CB -0.074 29.635 29.762 -0.088 0.000 1.372 187 H HN 0.167 nan 8.280 nan 0.000 0.501 188 L N -1.034 120.175 121.223 -0.025 0.000 2.056 188 L HA -0.147 4.193 4.340 -0.000 0.000 0.207 188 L C 2.511 179.371 176.870 -0.016 0.000 1.078 188 L CA 0.998 55.818 54.840 -0.034 0.000 0.749 188 L CB -0.389 41.604 42.059 -0.110 0.000 0.901 188 L HN 0.203 nan 8.230 nan 0.000 0.433 189 V N -0.125 119.738 119.914 -0.084 0.000 2.307 189 V HA -0.268 3.852 4.120 -0.000 0.000 0.245 189 V C 2.350 178.452 176.094 0.014 0.000 1.045 189 V CA 1.511 63.750 62.300 -0.101 0.000 1.024 189 V CB -0.356 31.226 31.823 -0.402 0.000 0.651 189 V HN 0.310 nan 8.190 nan 0.000 0.449 190 L N 1.418 122.606 121.223 -0.058 0.000 2.083 190 L HA -0.022 4.318 4.340 -0.000 0.000 0.209 190 L C 2.279 179.151 176.870 0.004 0.000 1.083 190 L CA 2.401 57.229 54.840 -0.020 0.000 0.752 190 L CB -1.343 40.679 42.059 -0.061 0.000 0.899 190 L HN 0.271 nan 8.230 nan 0.000 0.433 191 G N -0.852 107.912 108.800 -0.060 0.000 2.408 191 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.217 191 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.217 191 G C 1.520 176.536 174.900 0.195 0.000 1.150 191 G CA 0.972 46.071 45.100 -0.002 0.000 0.776 191 G HN 0.424 nan 8.290 nan 0.000 0.542 192 M N 0.371 120.067 119.600 0.161 0.000 2.288 192 M HA -0.009 4.471 4.480 -0.000 0.000 0.266 192 M C 2.715 179.113 176.300 0.163 0.000 1.072 192 M CA 1.207 56.583 55.300 0.128 0.000 1.132 192 M CB -0.317 32.291 32.600 0.013 0.000 1.386 192 M HN 0.095 nan 8.290 nan 0.000 0.432 193 T N 1.462 116.158 114.554 0.235 0.000 2.788 193 T HA -0.094 4.256 4.350 -0.000 0.000 0.268 193 T C 1.791 176.616 174.700 0.208 0.000 1.044 193 T CA 1.084 63.346 62.100 0.270 0.000 1.139 193 T CB -0.307 68.722 68.868 0.269 0.000 0.867 193 T HN 0.332 nan 8.240 nan 0.000 0.454 194 L N -0.401 120.917 121.223 0.158 0.000 2.191 194 L HA -0.031 4.309 4.340 -0.000 0.000 0.212 194 L C 2.049 178.956 176.870 0.063 0.000 1.103 194 L CA 1.131 56.021 54.840 0.083 0.000 0.769 194 L CB -0.466 41.585 42.059 -0.013 0.000 0.908 194 L HN 0.242 nan 8.230 nan 0.000 0.438 195 F N -0.973 118.978 119.950 0.002 0.000 2.293 195 F HA -0.139 4.388 4.527 -0.000 0.000 0.297 195 F C 2.129 178.012 175.800 0.138 0.000 1.089 195 F CA 0.727 58.672 58.000 -0.092 0.000 1.377 195 F CB -0.168 38.600 39.000 -0.387 0.000 1.051 195 F HN -0.046 nan 8.300 nan 0.000 0.511 196 L N -0.104 121.298 121.223 0.297 0.000 2.056 196 L HA -0.122 4.218 4.340 -0.000 0.000 0.207 196 L C 1.825 178.937 176.870 0.402 0.000 1.078 196 L CA 1.825 56.847 54.840 0.305 0.000 0.749 196 L CB -0.481 41.718 42.059 0.232 0.000 0.901 196 L HN 0.082 nan 8.230 nan 0.000 0.433 197 L N -1.841 119.594 121.223 0.354 0.000 2.492 197 L HA -0.084 4.256 4.340 -0.000 0.000 0.223 197 L C 2.245 179.294 176.870 0.299 0.000 1.132 197 L CA 0.314 55.381 54.840 0.379 0.000 0.850 197 L CB -0.608 41.600 42.059 0.249 0.000 0.966 197 L HN 0.255 nan 8.230 nan 0.000 0.454 198 F N 3.304 123.321 119.950 0.113 0.000 2.045 198 F HA -0.226 4.301 4.527 -0.000 0.000 0.297 198 F C -0.321 175.471 175.800 -0.015 0.000 1.114 198 F CA 2.242 60.278 58.000 0.060 0.000 1.207 198 F CB -1.191 37.914 39.000 0.174 0.000 0.964 198 F HN 0.069 nan 8.300 nan 0.000 0.486 199 P HA -0.160 nan 4.420 nan 0.000 0.234 199 P C 0.582 177.584 177.300 -0.498 0.000 1.167 199 P CA 1.500 64.458 63.100 -0.237 0.000 0.763 199 P CB -0.514 30.956 31.700 -0.382 0.000 0.835 200 F N -0.117 119.884 119.950 0.085 0.000 2.668 200 F HA 0.195 4.722 4.527 -0.000 0.000 0.301 200 F C 1.460 177.247 175.800 -0.021 0.000 1.106 200 F CA -0.504 57.522 58.000 0.044 0.000 1.289 200 F CB 0.229 39.274 39.000 0.075 0.000 1.006 200 F HN -0.054 nan 8.300 nan 0.000 0.535 201 S N 0.024 115.716 115.700 -0.014 0.000 2.851 201 S HA 0.403 4.873 4.470 -0.000 0.000 0.317 201 S C 1.011 175.488 174.600 -0.206 0.000 1.144 201 S CA -0.943 57.210 58.200 -0.079 0.000 0.862 201 S CB 1.271 64.424 63.200 -0.079 0.000 1.259 201 S HN 0.289 nan 8.310 nan 0.000 0.564 202 R N 0.022 120.407 120.500 -0.192 0.000 2.276 202 R HA 0.235 4.575 4.340 -0.000 0.000 0.203 202 R C 1.306 177.490 176.300 -0.193 0.000 1.017 202 R CA 0.609 56.578 56.100 -0.218 0.000 1.010 202 R CB -0.949 29.230 30.300 -0.202 0.000 0.900 202 R HN 0.616 nan 8.270 nan 0.000 0.469 203 L N 1.631 122.653 121.223 -0.335 0.000 2.447 203 L HA -0.109 4.231 4.340 -0.000 0.000 0.225 203 L C 1.893 178.242 176.870 -0.867 0.000 1.148 203 L CA 0.629 55.158 54.840 -0.519 0.000 0.808 203 L CB -0.659 40.917 42.059 -0.804 0.000 0.928 203 L HN 0.288 nan 8.230 nan 0.000 0.448 204 I N -2.472 117.605 120.570 -0.822 0.000 2.700 204 I HA -0.261 3.909 4.170 -0.000 0.000 0.261 204 I C 2.595 178.471 176.117 -0.402 0.000 1.219 204 I CA 1.365 62.222 61.300 -0.739 0.000 1.463 204 I CB -1.263 35.923 38.000 -1.356 0.000 1.092 204 I HN 0.281 nan 8.210 nan 0.000 0.452 205 H N 1.785 120.628 119.070 -0.380 0.000 2.456 205 H HA -0.083 4.473 4.556 -0.000 0.000 0.296 205 H C 1.994 177.355 175.328 0.055 0.000 1.079 205 H CA 1.802 57.780 56.048 -0.117 0.000 1.322 205 H CB -0.989 28.715 29.762 -0.096 0.000 1.388 205 H HN 0.456 nan 8.280 nan 0.000 0.538 206 I N -0.197 120.125 120.570 -0.413 0.000 2.264 206 I HA -0.268 3.902 4.170 -0.000 0.000 0.248 206 I C 2.157 178.271 176.117 -0.004 0.000 1.111 206 I CA 1.460 62.571 61.300 -0.315 0.000 1.382 206 I CB -0.564 37.254 38.000 -0.304 0.000 1.060 206 I HN 0.178 nan 8.210 nan 0.000 0.418 207 W N 0.772 122.177 121.300 0.174 0.000 2.364 207 W HA -0.156 4.504 4.660 -0.000 0.000 0.281 207 W C 2.340 178.988 176.519 0.214 0.000 1.219 207 W CA 0.757 58.254 57.345 0.254 0.000 1.220 207 W CB -0.210 29.549 29.460 0.498 0.000 1.127 207 W HN -0.043 nan 8.180 nan 0.000 0.556 208 S N 0.003 115.998 115.700 0.490 0.000 2.660 208 S HA 0.040 4.510 4.470 -0.000 0.000 0.227 208 S C 0.442 175.157 174.600 0.192 0.000 0.948 208 S CA -0.340 58.075 58.200 0.359 0.000 0.948 208 S CB -0.349 63.126 63.200 0.458 0.000 0.779 208 S HN -0.024 nan 8.310 nan 0.000 0.487 209 V N 5.598 125.584 119.914 0.119 0.000 2.539 209 V HA 0.030 4.150 4.120 -0.000 0.000 0.294 209 V C -1.753 174.385 176.094 0.073 0.000 0.994 209 V CA -1.303 61.029 62.300 0.053 0.000 1.169 209 V CB 0.342 32.156 31.823 -0.016 0.000 0.898 209 V HN 0.225 nan 8.190 nan 0.000 0.471 210 P HA -0.028 nan 4.420 nan 0.000 0.251 210 P C 1.082 178.449 177.300 0.112 0.000 1.624 210 P CA 0.742 63.893 63.100 0.085 0.000 0.907 210 P CB -0.127 31.605 31.700 0.053 0.000 1.867 211 V N 0.207 120.173 119.914 0.086 0.000 2.343 211 V HA -0.269 3.851 4.120 -0.000 0.000 0.247 211 V C 2.360 178.504 176.094 0.083 0.000 1.051 211 V CA 2.002 64.347 62.300 0.075 0.000 1.036 211 V CB -1.676 30.176 31.823 0.048 0.000 0.654 211 V HN 0.305 nan 8.190 nan 0.000 0.451 212 E N 0.154 120.406 120.200 0.086 0.000 2.209 212 E HA -0.313 4.037 4.350 -0.000 0.000 0.196 212 E C 2.070 178.736 176.600 0.111 0.000 0.993 212 E CA 1.839 58.285 56.400 0.077 0.000 0.819 212 E CB -1.062 28.680 29.700 0.069 0.000 0.745 212 E HN 0.766 nan 8.360 nan 0.000 0.477 213 Y N 1.426 121.733 120.300 0.011 0.000 2.207 213 Y HA -0.198 4.352 4.550 -0.000 0.000 0.287 213 Y C 1.892 177.788 175.900 -0.007 0.000 1.156 213 Y CA 1.436 59.544 58.100 0.013 0.000 1.182 213 Y CB 0.024 38.503 38.460 0.032 0.000 0.979 213 Y HN 0.036 nan 8.280 nan 0.000 0.521 214 L N -0.352 120.828 121.223 -0.073 0.000 2.187 214 L HA -0.204 4.136 4.340 -0.000 0.000 0.213 214 L C 2.006 178.757 176.870 -0.198 0.000 1.100 214 L CA 1.890 56.627 54.840 -0.172 0.000 0.765 214 L CB -0.643 41.382 42.059 -0.057 0.000 0.904 214 L HN 0.421 nan 8.230 nan 0.000 0.437 215 T N -4.717 109.751 114.554 -0.143 0.000 3.084 215 T HA 0.115 4.465 4.350 -0.000 0.000 0.270 215 T C 0.777 175.393 174.700 -0.140 0.000 1.008 215 T CA -0.484 61.535 62.100 -0.134 0.000 0.900 215 T CB 0.208 69.031 68.868 -0.074 0.000 1.084 215 T HN 0.052 nan 8.240 nan 0.000 0.538 216 R N 2.027 122.436 120.500 -0.152 0.000 2.490 216 R HA 0.283 4.623 4.340 -0.000 0.000 0.280 216 R C -0.181 176.016 176.300 -0.171 0.000 1.077 216 R CA -0.550 55.492 56.100 -0.096 0.000 1.065 216 R CB 0.527 30.841 30.300 0.022 0.000 1.003 216 R HN 0.113 nan 8.270 nan 0.000 0.470 217 K N 3.332 123.674 120.400 -0.097 0.000 2.355 217 K HA -0.073 4.247 4.320 -0.000 0.000 0.270 217 K C 0.961 177.553 176.600 -0.013 0.000 1.003 217 K CA 0.381 56.609 56.287 -0.099 0.000 0.957 217 K CB 0.361 32.847 32.500 -0.023 0.000 0.939 217 K HN 0.649 nan 8.250 nan 0.000 0.482 218 Y N 0.615 120.921 120.300 0.010 0.000 2.114 218 Y HA -0.212 4.338 4.550 -0.000 0.000 0.284 218 Y C 1.106 177.036 175.900 0.050 0.000 1.143 218 Y CA 0.801 58.925 58.100 0.039 0.000 1.135 218 Y CB 0.378 38.854 38.460 0.026 0.000 0.980 218 Y HN 0.392 nan 8.280 nan 0.000 0.499 219 Q N 1.045 120.968 119.800 0.205 0.000 2.243 219 Q HA 0.376 4.716 4.340 -0.000 0.000 0.252 219 Q C -1.013 175.040 176.000 0.088 0.000 0.909 219 Q CA 0.093 55.968 55.803 0.121 0.000 0.922 219 Q CB 1.644 30.434 28.738 0.087 0.000 1.215 219 Q HN 0.317 nan 8.270 nan 0.000 0.427 220 L N 1.852 123.119 121.223 0.073 0.000 2.362 220 L HA 0.664 5.004 4.340 -0.000 0.000 0.275 220 L C -0.604 176.289 176.870 0.039 0.000 0.998 220 L CA -1.032 53.840 54.840 0.053 0.000 0.820 220 L CB 2.025 44.117 42.059 0.054 0.000 1.270 220 L HN 0.181 nan 8.230 nan 0.000 0.415 221 V N 3.282 123.214 119.914 0.031 0.000 2.569 221 V HA 0.444 4.564 4.120 -0.000 0.000 0.301 221 V C -0.298 175.810 176.094 0.023 0.000 1.044 221 V CA -0.650 61.665 62.300 0.026 0.000 0.874 221 V CB 2.199 34.037 31.823 0.025 0.000 1.002 221 V HN 0.690 nan 8.190 nan 0.000 0.424 222 R N 2.712 123.224 120.500 0.020 0.000 2.312 222 R HA 0.766 5.106 4.340 -0.000 0.000 0.311 222 R C 0.216 176.536 176.300 0.033 0.000 1.004 222 R CA -0.273 55.839 56.100 0.020 0.000 0.902 222 R CB 1.865 32.168 30.300 0.006 0.000 1.073 222 R HN 0.839 nan 8.270 nan 0.000 0.457 223 A N 3.151 126.000 122.820 0.048 0.000 2.280 223 A HA 0.275 4.595 4.320 -0.000 0.000 0.268 223 A C 0.069 177.699 177.584 0.075 0.000 1.111 223 A CA -0.464 51.605 52.037 0.054 0.000 0.814 223 A CB 0.343 19.377 19.000 0.056 0.000 1.093 223 A HN 0.699 nan 8.150 nan 0.000 0.498 224 R N 0.477 121.012 120.500 0.057 0.000 2.640 224 R HA 0.287 4.627 4.340 -0.000 0.000 0.270 224 R C -0.047 176.315 176.300 0.104 0.000 1.024 224 R CA 0.529 56.664 56.100 0.058 0.000 1.085 224 R CB 0.104 30.418 30.300 0.023 0.000 0.963 224 R HN 0.802 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 56.045 56.048 -0.005 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