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 3n3d_1_B DATA FIRST_RESID 1 DATA SEQUENCE LDRQLWRQFP QVEPQLTALQ DYLLRTVQLD NQPIHHKILA LLKSGGKLLR DATA SEQUENCE PGYFYLFSTF GNAATPAQLQ AGAAAIEILH VGTLIHDDVI DDXXXXXXXX DATA SEQUENCE XXQMTYGQRN AIYAGDFMFT VYFDQVLKST TDRSLIQNHI DAMHRILQGE DATA SEQUENCE LHQMDLNYRE DITLDAYLNE IAGKTAELFA LSCYQGAQLA GAPQSVIDRT DATA SEQUENCE RDIGIAIGCA YQMLDDILDY AGDPKRTQKP VLEDLRSGVY SLPLLLSLSH DATA SEQUENCE APRDFHKLLK KKQAMTLEDI KHVQALVAQY DGVGAAKQLA QDYTDRALTL DATA SEQUENCE IQQLPVGSAQ QSLEQLTRLL LRR 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 1 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.882 176.870 0.020 0.000 1.165 1 L CA 0.000 54.866 54.840 0.043 0.000 0.813 1 L CB 0.000 42.099 42.059 0.067 0.000 0.961 2 D N -0.611 119.773 120.400 -0.027 0.000 2.340 2 D HA 0.394 5.033 4.640 -0.003 0.000 0.243 2 D C 0.838 177.123 176.300 -0.024 0.000 0.988 2 D CA -0.718 53.265 54.000 -0.027 0.000 0.959 2 D CB 1.983 42.753 40.800 -0.051 0.000 1.226 2 D HN 0.058 nan 8.370 nan 0.000 0.509 3 R N 0.239 120.755 120.500 0.027 0.000 2.127 3 R HA -0.022 4.316 4.340 -0.003 0.000 0.217 3 R C 0.828 177.180 176.300 0.086 0.000 1.074 3 R CA 1.084 57.239 56.100 0.092 0.000 0.991 3 R CB 0.207 30.564 30.300 0.096 0.000 0.895 3 R HN 0.420 nan 8.270 nan 0.000 0.450 4 Q N 0.642 120.456 119.800 0.022 0.000 2.365 4 Q HA -0.000 4.338 4.340 -0.003 0.000 0.203 4 Q C 1.546 177.516 176.000 -0.051 0.000 0.929 4 Q CA -0.089 55.727 55.803 0.021 0.000 0.948 4 Q CB 0.322 29.069 28.738 0.014 0.000 1.043 4 Q HN 0.210 nan 8.270 nan 0.000 0.505 5 L N -0.595 120.511 121.223 -0.196 0.000 2.129 5 L HA -0.145 4.193 4.340 -0.003 0.000 0.212 5 L C 1.026 177.718 176.870 -0.297 0.000 1.087 5 L CA 1.845 56.468 54.840 -0.361 0.000 0.757 5 L CB -0.293 41.371 42.059 -0.658 0.000 0.896 5 L HN 0.320 nan 8.230 nan 0.000 0.434 6 W N -0.452 120.947 121.300 0.164 0.000 3.077 6 W HA 0.091 4.749 4.660 -0.003 0.000 0.245 6 W C 2.317 178.909 176.519 0.123 0.000 1.316 6 W CA -0.136 57.327 57.345 0.198 0.000 1.537 6 W CB -0.196 29.324 29.460 0.099 0.000 1.131 6 W HN 0.025 nan 8.180 nan 0.000 0.695 7 R N 0.462 121.067 120.500 0.174 0.000 2.148 7 R HA -0.126 4.212 4.340 -0.003 0.000 0.227 7 R C 1.813 178.105 176.300 -0.014 0.000 1.103 7 R CA 1.119 57.262 56.100 0.072 0.000 0.983 7 R CB -0.295 30.017 30.300 0.020 0.000 0.874 7 R HN 0.364 nan 8.270 nan 0.000 0.451 8 Q N -0.564 119.167 119.800 -0.115 0.000 2.472 8 Q HA -0.004 4.335 4.340 -0.003 0.000 0.208 8 Q C -0.395 175.185 176.000 -0.699 0.000 0.958 8 Q CA 0.610 56.156 55.803 -0.428 0.000 0.932 8 Q CB 0.458 28.824 28.738 -0.620 0.000 1.007 8 Q HN 0.246 nan 8.270 nan 0.000 0.508 9 F N 0.271 120.276 119.950 0.092 0.000 2.584 9 F HA 0.278 4.803 4.527 -0.002 0.000 0.328 9 F C -1.846 174.013 175.800 0.098 0.000 1.407 9 F CA -2.059 56.012 58.000 0.118 0.000 1.145 9 F CB 1.248 40.393 39.000 0.241 0.000 1.440 9 F HN -0.084 nan 8.300 nan 0.000 0.580 10 P HA -0.136 nan 4.420 nan 0.000 0.234 10 P C 0.666 177.997 177.300 0.052 0.000 1.167 10 P CA 1.072 64.222 63.100 0.084 0.000 0.763 10 P CB 0.310 32.028 31.700 0.029 0.000 0.835 11 Q N 0.352 120.186 119.800 0.057 0.000 2.123 11 Q HA -0.057 4.281 4.340 -0.003 0.000 0.199 11 Q C 1.951 177.933 176.000 -0.031 0.000 0.966 11 Q CA 1.489 57.295 55.803 0.006 0.000 0.845 11 Q CB -1.014 27.722 28.738 -0.003 0.000 0.907 11 Q HN 0.292 nan 8.270 nan 0.000 0.439 12 V N -2.632 117.269 119.914 -0.023 0.000 3.483 12 V HA 0.187 4.306 4.120 -0.003 0.000 0.301 12 V C 1.579 177.552 176.094 -0.201 0.000 1.389 12 V CA 0.184 62.391 62.300 -0.154 0.000 1.101 12 V CB 0.096 31.817 31.823 -0.170 0.000 0.971 12 V HN 0.224 nan 8.190 nan 0.000 0.434 13 E N 1.915 122.086 120.200 -0.049 0.000 2.047 13 E HA -0.111 4.237 4.350 -0.003 0.000 0.191 13 E C -0.379 176.164 176.600 -0.095 0.000 0.987 13 E CA 1.765 58.158 56.400 -0.011 0.000 0.799 13 E CB -0.679 29.076 29.700 0.091 0.000 0.752 13 E HN 0.560 nan 8.360 nan 0.000 0.449 14 P HA -0.191 nan 4.420 nan 0.000 0.216 14 P C 1.133 178.325 177.300 -0.179 0.000 1.150 14 P CA 1.417 64.453 63.100 -0.107 0.000 0.837 14 P CB -0.099 31.548 31.700 -0.088 0.000 0.786 15 Q N -0.568 119.039 119.800 -0.322 0.000 2.137 15 Q HA -0.016 4.322 4.340 -0.003 0.000 0.198 15 Q C 2.214 177.916 176.000 -0.496 0.000 0.960 15 Q CA 1.117 56.624 55.803 -0.493 0.000 0.847 15 Q CB -1.249 26.925 28.738 -0.940 0.000 0.915 15 Q HN 0.322 nan 8.270 nan 0.000 0.448 16 L N 1.052 121.972 121.223 -0.506 0.000 2.217 16 L HA -0.075 4.263 4.340 -0.003 0.000 0.211 16 L C 2.327 179.084 176.870 -0.188 0.000 1.107 16 L CA 1.196 55.793 54.840 -0.406 0.000 0.783 16 L CB -0.368 41.265 42.059 -0.709 0.000 0.919 16 L HN 0.181 nan 8.230 nan 0.000 0.442 17 T N -0.296 114.183 114.554 -0.125 0.000 2.737 17 T HA -0.136 4.212 4.350 -0.003 0.000 0.265 17 T C 1.995 176.682 174.700 -0.023 0.000 1.038 17 T CA 1.310 63.392 62.100 -0.032 0.000 1.144 17 T CB -0.179 68.681 68.868 -0.012 0.000 0.866 17 T HN 0.423 nan 8.240 nan 0.000 0.434 18 A N 0.994 123.783 122.820 -0.052 0.000 1.972 18 A HA 0.004 4.322 4.320 -0.003 0.000 0.219 18 A C 2.199 179.799 177.584 0.028 0.000 1.169 18 A CA 1.106 53.133 52.037 -0.017 0.000 0.635 18 A CB -0.701 18.269 19.000 -0.050 0.000 0.810 18 A HN 0.416 nan 8.150 nan 0.000 0.446 19 L N -1.014 120.209 121.223 0.000 0.000 2.141 19 L HA -0.127 4.212 4.340 -0.003 0.000 0.209 19 L C 2.385 179.321 176.870 0.110 0.000 1.094 19 L CA 1.710 56.591 54.840 0.068 0.000 0.763 19 L CB -0.418 41.667 42.059 0.043 0.000 0.908 19 L HN 0.303 nan 8.230 nan 0.000 0.437 20 Q N 0.001 119.840 119.800 0.064 0.000 2.061 20 Q HA -0.212 4.126 4.340 -0.003 0.000 0.204 20 Q C 1.900 177.941 176.000 0.067 0.000 0.984 20 Q CA 2.027 57.869 55.803 0.064 0.000 0.846 20 Q CB -0.391 28.380 28.738 0.055 0.000 0.902 20 Q HN 0.589 nan 8.270 nan 0.000 0.421 21 D N -0.734 119.711 120.400 0.074 0.000 2.097 21 D HA -0.177 4.462 4.640 -0.003 0.000 0.195 21 D C 1.828 178.180 176.300 0.087 0.000 0.989 21 D CA 0.964 55.006 54.000 0.069 0.000 0.827 21 D CB -0.541 40.300 40.800 0.068 0.000 0.966 21 D HN 0.297 nan 8.370 nan 0.000 0.456 22 Y N 1.497 121.801 120.300 0.006 0.000 2.165 22 Y HA -0.169 4.379 4.550 -0.003 0.000 0.286 22 Y C 2.288 178.191 175.900 0.004 0.000 1.155 22 Y CA 1.236 59.340 58.100 0.007 0.000 1.164 22 Y CB -0.388 38.075 38.460 0.006 0.000 0.978 22 Y HN -0.102 nan 8.280 nan 0.000 0.513 23 L N -0.593 120.677 121.223 0.079 0.000 2.046 23 L HA -0.267 4.071 4.340 -0.003 0.000 0.208 23 L C 2.402 179.231 176.870 -0.069 0.000 1.077 23 L CA 1.313 56.147 54.840 -0.011 0.000 0.747 23 L CB -0.564 41.523 42.059 0.046 0.000 0.896 23 L HN 0.310 nan 8.230 nan 0.000 0.432 24 L N -0.940 120.260 121.223 -0.038 0.000 2.093 24 L HA -0.193 4.145 4.340 -0.003 0.000 0.208 24 L C 2.766 179.622 176.870 -0.024 0.000 1.085 24 L CA 1.200 56.022 54.840 -0.029 0.000 0.755 24 L CB -0.447 41.606 42.059 -0.010 0.000 0.904 24 L HN 0.186 nan 8.230 nan 0.000 0.435 25 R N -0.819 119.635 120.500 -0.076 0.000 2.115 25 R HA -0.084 4.254 4.340 -0.003 0.000 0.230 25 R C 2.185 178.403 176.300 -0.136 0.000 1.111 25 R CA 1.602 57.647 56.100 -0.091 0.000 0.976 25 R CB -0.388 29.842 30.300 -0.118 0.000 0.870 25 R HN 0.289 nan 8.270 nan 0.000 0.445 26 T N 0.037 114.436 114.554 -0.259 0.000 2.995 26 T HA -0.022 4.327 4.350 -0.003 0.000 0.269 26 T C 1.575 176.227 174.700 -0.080 0.000 1.091 26 T CA 0.722 62.663 62.100 -0.265 0.000 1.128 26 T CB 0.215 68.821 68.868 -0.436 0.000 0.891 26 T HN -0.003 nan 8.240 nan 0.000 0.492 27 V N 0.762 120.678 119.914 0.004 0.000 3.621 27 V HA 0.167 4.285 4.120 -0.003 0.000 0.285 27 V C 0.760 177.054 176.094 0.333 0.000 1.346 27 V CA 0.096 62.492 62.300 0.160 0.000 1.104 27 V CB -0.150 31.714 31.823 0.068 0.000 0.913 27 V HN 0.444 nan 8.190 nan 0.000 0.432 28 Q N 0.709 120.654 119.800 0.242 0.000 2.283 28 Q HA 0.175 4.513 4.340 -0.003 0.000 0.301 28 Q C -0.731 175.348 176.000 0.131 0.000 1.063 28 Q CA 0.691 56.616 55.803 0.204 0.000 0.952 28 Q CB 0.667 29.439 28.738 0.056 0.000 1.166 28 Q HN 0.279 nan 8.270 nan 0.000 0.381 29 L N 2.627 123.820 121.223 -0.051 0.000 2.466 29 L HA 0.247 4.586 4.340 -0.003 0.000 0.258 29 L C -0.468 176.263 176.870 -0.231 0.000 0.973 29 L CA -0.241 54.495 54.840 -0.173 0.000 0.826 29 L CB 2.081 43.914 42.059 -0.378 0.000 1.372 29 L HN 0.528 nan 8.230 nan 0.000 0.409 30 D N 0.718 121.013 120.400 -0.175 0.000 2.103 30 D HA -0.165 4.473 4.640 -0.003 0.000 0.190 30 D C 0.508 176.733 176.300 -0.125 0.000 0.997 30 D CA 1.498 55.415 54.000 -0.138 0.000 0.833 30 D CB -0.183 40.555 40.800 -0.103 0.000 0.961 30 D HN 0.489 nan 8.370 nan 0.000 0.447 31 N N 1.134 119.757 118.700 -0.128 0.000 2.400 31 N HA -0.080 4.659 4.740 -0.003 0.000 0.278 31 N C 0.787 176.283 175.510 -0.024 0.000 1.247 31 N CA 0.093 53.094 53.050 -0.082 0.000 0.970 31 N CB 0.918 39.338 38.487 -0.111 0.000 1.312 31 N HN 0.070 nan 8.380 nan 0.000 0.488 32 Q N 5.095 124.900 119.800 0.009 0.000 2.124 32 Q HA -0.015 4.324 4.340 -0.003 0.000 0.202 32 Q C -1.071 175.003 176.000 0.123 0.000 0.977 32 Q CA 1.647 57.505 55.803 0.092 0.000 0.850 32 Q CB -0.452 28.311 28.738 0.041 0.000 0.901 32 Q HN 0.497 nan 8.270 nan 0.000 0.429 33 P HA -0.163 nan 4.420 nan 0.000 0.216 33 P C 0.779 178.121 177.300 0.070 0.000 1.153 33 P CA 1.368 64.519 63.100 0.085 0.000 0.858 33 P CB -0.032 31.729 31.700 0.101 0.000 0.789 34 I N -2.123 118.465 120.570 0.031 0.000 2.333 34 I HA -0.202 3.966 4.170 -0.003 0.000 0.246 34 I C 2.654 178.781 176.117 0.016 0.000 1.106 34 I CA 0.982 62.279 61.300 -0.006 0.000 1.411 34 I CB -0.817 37.139 38.000 -0.073 0.000 1.082 34 I HN 0.075 nan 8.210 nan 0.000 0.420 35 H N 0.367 119.403 119.070 -0.057 0.000 2.390 35 H HA -0.257 4.297 4.556 -0.003 0.000 0.298 35 H C 2.039 177.371 175.328 0.006 0.000 1.106 35 H CA 2.096 58.122 56.048 -0.036 0.000 1.297 35 H CB 0.085 29.836 29.762 -0.019 0.000 1.375 35 H HN 0.402 nan 8.280 nan 0.000 0.509 36 H N 0.105 119.156 119.070 -0.032 0.000 2.436 36 H HA 0.005 4.559 4.556 -0.003 0.000 0.294 36 H C 2.496 177.781 175.328 -0.072 0.000 1.048 36 H CA 1.350 57.360 56.048 -0.064 0.000 1.353 36 H CB 0.198 29.971 29.762 0.017 0.000 1.414 36 H HN 0.293 nan 8.280 nan 0.000 0.536 37 K N 0.644 121.069 120.400 0.043 0.000 2.057 37 K HA -0.109 4.209 4.320 -0.003 0.000 0.207 37 K C 1.691 178.257 176.600 -0.056 0.000 1.049 37 K CA 1.631 57.918 56.287 -0.001 0.000 0.931 37 K CB -0.125 32.376 32.500 0.002 0.000 0.714 37 K HN 0.237 nan 8.250 nan 0.000 0.440 38 I N 0.640 121.157 120.570 -0.088 0.000 2.286 38 I HA -0.220 3.948 4.170 -0.003 0.000 0.245 38 I C 2.144 178.166 176.117 -0.159 0.000 1.104 38 I CA 0.533 61.769 61.300 -0.106 0.000 1.397 38 I CB -0.149 37.814 38.000 -0.062 0.000 1.072 38 I HN 0.129 nan 8.210 nan 0.000 0.417 39 L N 0.815 121.875 121.223 -0.271 0.000 2.191 39 L HA -0.144 4.194 4.340 -0.003 0.000 0.212 39 L C 2.503 179.260 176.870 -0.188 0.000 1.103 39 L CA 1.734 56.390 54.840 -0.306 0.000 0.769 39 L CB -0.591 41.143 42.059 -0.541 0.000 0.908 39 L HN 0.208 nan 8.230 nan 0.000 0.438 40 A N -1.809 120.928 122.820 -0.138 0.000 2.067 40 A HA -0.057 4.262 4.320 -0.003 0.000 0.217 40 A C 2.080 179.635 177.584 -0.049 0.000 1.156 40 A CA 0.976 52.972 52.037 -0.069 0.000 0.683 40 A CB -0.374 18.610 19.000 -0.026 0.000 0.808 40 A HN 0.333 nan 8.150 nan 0.000 0.455 41 L N -0.746 120.440 121.223 -0.062 0.000 2.375 41 L HA 0.166 4.504 4.340 -0.003 0.000 0.215 41 L C 2.112 178.959 176.870 -0.038 0.000 1.108 41 L CA 0.846 55.655 54.840 -0.051 0.000 0.830 41 L CB -0.134 41.881 42.059 -0.074 0.000 0.959 41 L HN 0.343 nan 8.230 nan 0.000 0.457 42 L N -1.239 119.955 121.223 -0.048 0.000 2.179 42 L HA -0.120 4.218 4.340 -0.003 0.000 0.208 42 L C 2.177 179.045 176.870 -0.003 0.000 1.096 42 L CA 0.925 55.750 54.840 -0.024 0.000 0.779 42 L CB -0.395 41.638 42.059 -0.044 0.000 0.922 42 L HN 0.152 nan 8.230 nan 0.000 0.443 43 K N -0.185 120.205 120.400 -0.017 0.000 2.365 43 K HA -0.034 4.284 4.320 -0.003 0.000 0.197 43 K C 2.111 178.722 176.600 0.019 0.000 1.042 43 K CA 1.196 57.483 56.287 0.000 0.000 0.987 43 K CB 0.123 32.613 32.500 -0.016 0.000 0.779 43 K HN 0.279 nan 8.250 nan 0.000 0.484 44 S N -0.567 115.143 115.700 0.017 0.000 2.548 44 S HA 0.038 4.507 4.470 -0.003 0.000 0.215 44 S C 1.220 175.853 174.600 0.055 0.000 0.976 44 S CA 0.179 58.398 58.200 0.032 0.000 0.908 44 S CB 0.611 63.824 63.200 0.022 0.000 0.781 44 S HN 0.195 nan 8.310 nan 0.000 0.519 45 G N 0.088 108.924 108.800 0.061 0.000 4.331 45 G HA2 0.493 4.452 3.960 -0.003 0.000 0.299 45 G HA3 0.493 4.452 3.960 -0.003 0.000 0.299 45 G C 0.712 175.681 174.900 0.115 0.000 1.158 45 G CA -0.059 45.100 45.100 0.098 0.000 0.916 45 G HN 0.452 nan 8.290 nan 0.000 0.553 46 G N 0.594 109.460 108.800 0.110 0.000 2.848 46 G HA2 -0.033 3.926 3.960 -0.003 0.000 0.208 46 G HA3 -0.033 3.926 3.960 -0.003 0.000 0.208 46 G C 1.459 176.486 174.900 0.212 0.000 1.152 46 G CA 0.217 45.400 45.100 0.138 0.000 0.789 46 G HN 0.480 nan 8.290 nan 0.000 0.531 47 K N 0.092 120.614 120.400 0.203 0.000 2.057 47 K HA 0.035 4.353 4.320 -0.003 0.000 0.207 47 K C 0.996 177.869 176.600 0.454 0.000 1.049 47 K CA 0.471 56.909 56.287 0.251 0.000 0.931 47 K CB -0.282 32.328 32.500 0.183 0.000 0.714 47 K HN 0.256 nan 8.250 nan 0.000 0.440 48 L N 1.132 122.540 121.223 0.308 0.000 3.739 48 L HA -0.259 4.079 4.340 -0.003 0.000 0.442 48 L C 0.994 178.042 176.870 0.298 0.000 1.241 48 L CA -0.388 54.595 54.840 0.239 0.000 0.819 48 L CB -1.712 40.439 42.059 0.152 0.000 1.679 48 L HN 0.244 nan 8.230 nan 0.000 0.889 49 L N -0.904 120.486 121.223 0.279 0.000 2.017 49 L HA -0.212 4.126 4.340 -0.003 0.000 0.208 49 L C 2.665 179.687 176.870 0.252 0.000 1.073 49 L CA 2.081 57.111 54.840 0.318 0.000 0.745 49 L CB -0.318 41.881 42.059 0.233 0.000 0.894 49 L HN 0.484 nan 8.230 nan 0.000 0.432 50 R N -0.253 120.255 120.500 0.015 0.000 2.075 50 R HA -0.112 4.227 4.340 -0.003 0.000 0.232 50 R C -0.366 175.980 176.300 0.076 0.000 1.126 50 R CA 1.189 57.252 56.100 -0.063 0.000 0.963 50 R CB -1.431 28.621 30.300 -0.415 0.000 0.858 50 R HN 0.316 nan 8.270 nan 0.000 0.435 51 P HA -0.085 nan 4.420 nan 0.000 0.222 51 P C 1.082 178.431 177.300 0.082 0.000 1.147 51 P CA 1.496 64.604 63.100 0.014 0.000 0.790 51 P CB -0.100 31.577 31.700 -0.039 0.000 0.780 52 G N -1.378 107.401 108.800 -0.036 0.000 2.404 52 G HA2 -0.262 3.696 3.960 -0.003 0.000 0.215 52 G HA3 -0.262 3.696 3.960 -0.003 0.000 0.215 52 G C 1.209 176.074 174.900 -0.058 0.000 1.174 52 G CA 0.450 45.377 45.100 -0.288 0.000 0.780 52 G HN 0.179 nan 8.290 nan 0.000 0.537 53 Y N -0.158 120.254 120.300 0.186 0.000 2.128 53 Y HA -0.065 4.484 4.550 -0.003 0.000 0.284 53 Y C 2.396 178.494 175.900 0.329 0.000 1.154 53 Y CA 1.224 59.486 58.100 0.271 0.000 1.149 53 Y CB -0.758 37.902 38.460 0.334 0.000 0.976 53 Y HN 0.231 nan 8.280 nan 0.000 0.505 54 F N -0.680 119.415 119.950 0.242 0.000 2.043 54 F HA -0.369 4.156 4.527 -0.003 0.000 0.297 54 F C 2.103 177.931 175.800 0.046 0.000 1.121 54 F CA 1.883 59.933 58.000 0.083 0.000 1.199 54 F CB -0.917 38.024 39.000 -0.098 0.000 0.968 54 F HN 0.047 nan 8.300 nan 0.000 0.478 55 Y N 0.027 120.494 120.300 0.279 0.000 2.352 55 Y HA -0.181 4.368 4.550 -0.002 0.000 0.292 55 Y C 2.304 178.185 175.900 -0.031 0.000 1.136 55 Y CA 1.013 59.167 58.100 0.090 0.000 1.227 55 Y CB -0.182 38.282 38.460 0.007 0.000 0.991 55 Y HN 0.122 nan 8.280 nan 0.000 0.545 56 L N -1.834 119.457 121.223 0.113 0.000 2.027 56 L HA -0.224 4.114 4.340 -0.003 0.000 0.206 56 L C 1.926 178.759 176.870 -0.061 0.000 1.074 56 L CA 1.203 56.025 54.840 -0.031 0.000 0.745 56 L CB -0.543 41.446 42.059 -0.118 0.000 0.898 56 L HN 0.183 nan 8.230 nan 0.000 0.433 57 F N 0.165 120.163 119.950 0.080 0.000 2.216 57 F HA -0.224 4.301 4.527 -0.002 0.000 0.300 57 F C 2.954 178.785 175.800 0.053 0.000 1.085 57 F CA 1.519 59.610 58.000 0.152 0.000 1.326 57 F CB -0.563 38.488 39.000 0.084 0.000 1.027 57 F HN 0.154 nan 8.300 nan 0.000 0.497 58 S N -0.692 115.035 115.700 0.045 0.000 2.447 58 S HA -0.180 4.288 4.470 -0.003 0.000 0.233 58 S C 2.056 176.669 174.600 0.021 0.000 1.006 58 S CA 1.390 59.560 58.200 -0.051 0.000 0.957 58 S CB -1.210 61.891 63.200 -0.165 0.000 0.773 58 S HN 0.496 nan 8.310 nan 0.000 0.507 59 T N -1.682 112.864 114.554 -0.014 0.000 2.962 59 T HA 0.063 4.411 4.350 -0.003 0.000 0.270 59 T C 1.202 175.831 174.700 -0.117 0.000 1.088 59 T CA 0.519 62.561 62.100 -0.096 0.000 1.127 59 T CB -0.982 67.771 68.868 -0.192 0.000 0.883 59 T HN 0.450 nan 8.240 nan 0.000 0.493 60 F N 2.071 122.019 119.950 -0.005 0.000 2.771 60 F HA 0.385 4.910 4.527 -0.003 0.000 0.299 60 F C 1.573 177.369 175.800 -0.006 0.000 1.177 60 F CA -0.102 57.900 58.000 0.003 0.000 1.450 60 F CB -0.018 39.005 39.000 0.038 0.000 1.114 60 F HN 0.445 nan 8.300 nan 0.000 0.587 61 G N -0.047 108.831 108.800 0.130 0.000 2.682 61 G HA2 0.331 4.289 3.960 -0.003 0.000 0.290 61 G HA3 0.331 4.289 3.960 -0.003 0.000 0.290 61 G C -0.767 174.152 174.900 0.032 0.000 1.425 61 G CA -0.742 44.398 45.100 0.067 0.000 0.807 61 G HN 0.208 nan 8.290 nan 0.000 0.482 62 N N -1.661 117.050 118.700 0.019 0.000 2.301 62 N HA 0.336 5.074 4.740 -0.003 0.000 0.247 62 N C 1.263 176.777 175.510 0.007 0.000 1.347 62 N CA 0.615 53.673 53.050 0.013 0.000 0.844 62 N CB 1.258 39.753 38.487 0.013 0.000 1.332 62 N HN 0.522 nan 8.380 nan 0.000 0.494 63 A N 0.556 123.377 122.820 0.000 0.000 1.930 63 A HA 0.378 4.696 4.320 -0.003 0.000 0.217 63 A C 1.350 178.934 177.584 0.001 0.000 1.175 63 A CA 1.127 53.162 52.037 -0.003 0.000 0.627 63 A CB -0.385 18.607 19.000 -0.012 0.000 0.815 63 A HN 0.528 nan 8.150 nan 0.000 0.443 64 A N 0.040 122.861 122.820 0.002 0.000 2.304 64 A HA 0.543 4.861 4.320 -0.003 0.000 0.301 64 A C 0.714 178.311 177.584 0.021 0.000 1.132 64 A CA 0.207 52.251 52.037 0.011 0.000 0.819 64 A CB -0.114 18.895 19.000 0.015 0.000 1.094 64 A HN 0.701 nan 8.150 nan 0.000 0.492 65 T N 0.059 114.625 114.554 0.020 0.000 2.860 65 T HA 0.305 4.653 4.350 -0.003 0.000 0.299 65 T C -1.841 172.877 174.700 0.031 0.000 1.045 65 T CA -0.907 61.205 62.100 0.020 0.000 1.071 65 T CB 0.418 69.294 68.868 0.014 0.000 0.985 65 T HN 0.328 nan 8.240 nan 0.000 0.537 66 P HA -0.092 nan 4.420 nan 0.000 0.216 66 P C 1.739 179.044 177.300 0.009 0.000 1.153 66 P CA 1.689 64.812 63.100 0.038 0.000 0.858 66 P CB -0.337 31.373 31.700 0.017 0.000 0.789 67 A N -0.457 122.354 122.820 -0.015 0.000 1.908 67 A HA -0.290 4.028 4.320 -0.003 0.000 0.218 67 A C 2.250 179.804 177.584 -0.051 0.000 1.181 67 A CA 1.783 53.790 52.037 -0.049 0.000 0.627 67 A CB -1.331 17.661 19.000 -0.014 0.000 0.818 67 A HN 0.216 nan 8.150 nan 0.000 0.445 68 Q N -0.515 119.280 119.800 -0.007 0.000 2.050 68 Q HA -0.100 4.238 4.340 -0.003 0.000 0.202 68 Q C 2.145 178.161 176.000 0.026 0.000 0.980 68 Q CA 1.494 57.303 55.803 0.009 0.000 0.840 68 Q CB -0.333 28.421 28.738 0.026 0.000 0.898 68 Q HN 0.689 nan 8.270 nan 0.000 0.424 69 L N 0.394 121.654 121.223 0.062 0.000 2.017 69 L HA -0.249 4.089 4.340 -0.003 0.000 0.208 69 L C 2.701 179.551 176.870 -0.033 0.000 1.073 69 L CA 1.405 56.325 54.840 0.134 0.000 0.745 69 L CB -0.511 41.661 42.059 0.189 0.000 0.894 69 L HN 0.348 nan 8.230 nan 0.000 0.432 70 Q N 0.119 119.891 119.800 -0.048 0.000 2.061 70 Q HA -0.248 4.090 4.340 -0.003 0.000 0.204 70 Q C 2.284 178.074 176.000 -0.349 0.000 0.984 70 Q CA 1.979 57.655 55.803 -0.211 0.000 0.846 70 Q CB -0.100 28.408 28.738 -0.383 0.000 0.902 70 Q HN 0.509 nan 8.270 nan 0.000 0.421 71 A N 0.277 122.944 122.820 -0.256 0.000 1.902 71 A HA -0.125 4.193 4.320 -0.003 0.000 0.217 71 A C 2.251 179.756 177.584 -0.132 0.000 1.181 71 A CA 1.678 53.650 52.037 -0.107 0.000 0.623 71 A CB -1.291 17.690 19.000 -0.032 0.000 0.818 71 A HN 0.613 nan 8.150 nan 0.000 0.443 72 G N -0.770 107.929 108.800 -0.170 0.000 2.402 72 G HA2 0.056 4.014 3.960 -0.003 0.000 0.216 72 G HA3 0.056 4.014 3.960 -0.003 0.000 0.216 72 G C 1.700 176.170 174.900 -0.717 0.000 1.162 72 G CA 1.327 46.294 45.100 -0.221 0.000 0.777 72 G HN 0.783 nan 8.290 nan 0.000 0.539 73 A N 1.051 123.219 122.820 -1.087 0.000 1.929 73 A HA 0.410 4.728 4.320 -0.003 0.000 0.216 73 A C 2.789 180.133 177.584 -0.401 0.000 1.176 73 A CA 1.886 53.266 52.037 -1.095 0.000 0.628 73 A CB -0.685 17.739 19.000 -0.960 0.000 0.816 73 A HN 0.689 nan 8.150 nan 0.000 0.444 74 A N 0.226 122.924 122.820 -0.202 0.000 1.883 74 A HA 0.092 4.410 4.320 -0.003 0.000 0.217 74 A C 2.521 180.103 177.584 -0.003 0.000 1.186 74 A CA 2.268 54.305 52.037 -0.000 0.000 0.624 74 A CB -1.133 18.000 19.000 0.221 0.000 0.822 74 A HN 1.090 nan 8.150 nan 0.000 0.444 75 A N -0.215 122.593 122.820 -0.020 0.000 1.892 75 A HA -0.163 4.155 4.320 -0.003 0.000 0.218 75 A C 2.129 179.836 177.584 0.205 0.000 1.188 75 A CA 1.778 53.873 52.037 0.098 0.000 0.631 75 A CB -0.666 18.294 19.000 -0.067 0.000 0.822 75 A HN 0.501 nan 8.150 nan 0.000 0.447 76 I N -0.882 119.742 120.570 0.090 0.000 2.179 76 I HA -0.234 3.935 4.170 -0.003 0.000 0.242 76 I C 2.560 178.678 176.117 0.002 0.000 1.088 76 I CA 1.814 63.149 61.300 0.057 0.000 1.357 76 I CB -0.204 37.777 38.000 -0.031 0.000 1.051 76 I HN 0.341 nan 8.210 nan 0.000 0.409 77 E N 1.108 121.300 120.200 -0.014 0.000 2.077 77 E HA -0.180 4.169 4.350 -0.003 0.000 0.193 77 E C 2.046 178.664 176.600 0.029 0.000 0.989 77 E CA 1.459 57.875 56.400 0.027 0.000 0.800 77 E CB -0.259 29.453 29.700 0.020 0.000 0.746 77 E HN 0.440 nan 8.360 nan 0.000 0.452 78 I N -0.013 120.557 120.570 0.001 0.000 2.226 78 I HA -0.240 3.928 4.170 -0.003 0.000 0.245 78 I C 2.227 178.279 176.117 -0.109 0.000 1.100 78 I CA 0.674 61.946 61.300 -0.048 0.000 1.374 78 I CB -0.235 37.750 38.000 -0.025 0.000 1.057 78 I HN 0.202 nan 8.210 nan 0.000 0.413 79 L N 0.297 121.435 121.223 -0.141 0.000 2.046 79 L HA -0.263 4.076 4.340 -0.003 0.000 0.208 79 L C 2.582 179.391 176.870 -0.103 0.000 1.077 79 L CA 2.031 56.691 54.840 -0.301 0.000 0.747 79 L CB -0.861 40.840 42.059 -0.597 0.000 0.896 79 L HN 0.276 nan 8.230 nan 0.000 0.432 80 H N -1.034 117.948 119.070 -0.147 0.000 2.293 80 H HA -0.134 4.420 4.556 -0.003 0.000 0.300 80 H C 2.080 177.349 175.328 -0.098 0.000 1.082 80 H CA 2.427 58.409 56.048 -0.110 0.000 1.308 80 H CB -0.518 29.180 29.762 -0.106 0.000 1.375 80 H HN 0.166 nan 8.280 nan 0.000 0.495 81 V N 0.312 120.085 119.914 -0.235 0.000 2.343 81 V HA -0.209 3.910 4.120 -0.003 0.000 0.247 81 V C 2.774 178.690 176.094 -0.297 0.000 1.051 81 V CA 1.848 63.974 62.300 -0.290 0.000 1.036 81 V CB -1.309 30.406 31.823 -0.179 0.000 0.654 81 V HN 0.726 nan 8.190 nan 0.000 0.451 82 G N 0.399 109.001 108.800 -0.330 0.000 2.440 82 G HA2 -0.309 3.650 3.960 -0.003 0.000 0.218 82 G HA3 -0.309 3.650 3.960 -0.003 0.000 0.218 82 G C 1.775 176.391 174.900 -0.473 0.000 1.154 82 G CA 1.820 46.569 45.100 -0.584 0.000 0.767 82 G HN 0.589 nan 8.290 nan 0.000 0.552 83 T N -0.655 113.809 114.554 -0.151 0.000 2.942 83 T HA 0.140 4.488 4.350 -0.003 0.000 0.265 83 T C 2.415 177.084 174.700 -0.051 0.000 1.062 83 T CA 0.639 62.740 62.100 0.001 0.000 1.139 83 T CB -0.215 68.689 68.868 0.060 0.000 0.883 83 T HN 0.170 nan 8.240 nan 0.000 0.468 84 L N 0.140 121.270 121.223 -0.155 0.000 2.046 84 L HA 0.019 4.358 4.340 -0.003 0.000 0.208 84 L C 2.702 179.516 176.870 -0.094 0.000 1.077 84 L CA 1.351 56.101 54.840 -0.149 0.000 0.747 84 L CB -0.504 41.391 42.059 -0.273 0.000 0.896 84 L HN 0.274 nan 8.230 nan 0.000 0.432 85 I N -1.124 119.367 120.570 -0.132 0.000 2.252 85 I HA -0.327 3.841 4.170 -0.003 0.000 0.245 85 I C 2.270 178.420 176.117 0.055 0.000 1.102 85 I CA 1.376 62.631 61.300 -0.076 0.000 1.385 85 I CB -0.398 37.514 38.000 -0.147 0.000 1.064 85 I HN 0.288 nan 8.210 nan 0.000 0.414 86 H N -0.054 118.968 119.070 -0.081 0.000 2.524 86 H HA -0.109 4.445 4.556 -0.003 0.000 0.282 86 H C 1.338 176.653 175.328 -0.022 0.000 1.016 86 H CA 0.370 56.396 56.048 -0.038 0.000 1.270 86 H CB 0.209 29.982 29.762 0.019 0.000 1.394 86 H HN 0.320 nan 8.280 nan 0.000 0.568 87 D N 0.678 121.133 120.400 0.092 0.000 2.224 87 D HA -0.088 4.551 4.640 -0.003 0.000 0.205 87 D C 0.525 176.835 176.300 0.016 0.000 0.965 87 D CA 0.900 54.924 54.000 0.040 0.000 0.852 87 D CB -0.203 40.611 40.800 0.024 0.000 0.947 87 D HN 0.335 nan 8.370 nan 0.000 0.494 88 D N 0.549 120.957 120.400 0.013 0.000 2.870 88 D HA 0.073 4.711 4.640 -0.003 0.000 0.241 88 D C -0.056 176.240 176.300 -0.007 0.000 1.234 88 D CA 0.041 54.041 54.000 -0.000 0.000 0.844 88 D CB 0.261 41.057 40.800 -0.006 0.000 1.051 88 D HN -0.045 nan 8.370 nan 0.000 0.469 89 V N 0.500 120.405 119.914 -0.014 0.000 3.103 89 V HA 0.516 4.635 4.120 -0.003 0.000 0.318 89 V C 0.475 176.552 176.094 -0.029 0.000 1.114 89 V CA -1.207 61.072 62.300 -0.035 0.000 1.020 89 V CB 2.362 34.144 31.823 -0.069 0.000 1.085 89 V HN 0.056 nan 8.190 nan 0.000 0.446 90 I N -1.324 119.227 120.570 -0.032 0.000 2.648 90 I HA 0.687 4.855 4.170 -0.003 0.000 0.304 90 I C -0.624 175.478 176.117 -0.025 0.000 1.009 90 I CA -0.637 60.649 61.300 -0.023 0.000 1.114 90 I CB 1.650 39.640 38.000 -0.016 0.000 1.293 90 I HN 0.445 nan 8.210 nan 0.000 0.449 91 D N 2.659 123.048 120.400 -0.017 0.000 2.371 91 D HA 0.471 5.110 4.640 -0.003 0.000 0.242 91 D C -0.555 175.741 176.300 -0.007 0.000 1.218 91 D CA 0.598 54.590 54.000 -0.013 0.000 0.945 91 D CB 0.585 41.382 40.800 -0.005 0.000 1.137 91 D HN 0.586 nan 8.370 nan 0.000 0.464 104 M N 1.955 121.553 119.600 -0.003 0.000 2.197 104 M HA 0.319 4.797 4.480 -0.003 0.000 0.301 104 M C -0.371 175.934 176.300 0.008 0.000 0.987 104 M CA -0.225 55.067 55.300 -0.013 0.000 0.921 104 M CB 1.367 33.947 32.600 -0.034 0.000 1.569 104 M HN 0.682 nan 8.290 nan 0.000 0.431 105 T N 1.029 115.589 114.554 0.010 0.000 2.860 105 T HA 0.108 4.456 4.350 -0.003 0.000 0.299 105 T C 1.034 175.773 174.700 0.066 0.000 1.045 105 T CA 0.325 62.453 62.100 0.047 0.000 1.071 105 T CB 0.594 69.486 68.868 0.040 0.000 0.985 105 T HN 0.598 nan 8.240 nan 0.000 0.537 106 Y N 2.505 122.799 120.300 -0.010 0.000 2.224 106 Y HA 0.073 4.621 4.550 -0.003 0.000 0.289 106 Y C 2.367 178.265 175.900 -0.003 0.000 1.146 106 Y CA 2.002 60.101 58.100 -0.002 0.000 1.182 106 Y CB -0.568 37.894 38.460 0.003 0.000 0.983 106 Y HN 0.803 nan 8.280 nan 0.000 0.524 107 G N -0.988 107.859 108.800 0.079 0.000 2.534 107 G HA2 -0.146 3.813 3.960 -0.003 0.000 0.217 107 G HA3 -0.146 3.813 3.960 -0.003 0.000 0.217 107 G C 1.384 176.251 174.900 -0.056 0.000 1.128 107 G CA 0.497 45.602 45.100 0.010 0.000 0.784 107 G HN 0.438 nan 8.290 nan 0.000 0.542 108 Q N -0.516 119.242 119.800 -0.069 0.000 2.297 108 Q HA 0.127 4.465 4.340 -0.003 0.000 0.203 108 Q C 2.731 178.630 176.000 -0.167 0.000 0.931 108 Q CA -0.151 55.596 55.803 -0.094 0.000 0.885 108 Q CB 0.124 28.820 28.738 -0.071 0.000 0.991 108 Q HN 0.371 nan 8.270 nan 0.000 0.498 109 R N 0.819 121.194 120.500 -0.208 0.000 2.081 109 R HA -0.084 4.255 4.340 -0.003 0.000 0.235 109 R C 1.763 177.860 176.300 -0.339 0.000 1.131 109 R CA 1.111 57.014 56.100 -0.329 0.000 0.960 109 R CB -0.237 29.908 30.300 -0.258 0.000 0.856 109 R HN 0.263 nan 8.270 nan 0.000 0.436 110 N N 0.911 119.470 118.700 -0.235 0.000 2.166 110 N HA -0.137 4.601 4.740 -0.003 0.000 0.186 110 N C 1.691 177.166 175.510 -0.058 0.000 1.019 110 N CA 1.471 54.447 53.050 -0.123 0.000 0.856 110 N CB -0.246 38.143 38.487 -0.164 0.000 0.993 110 N HN 0.235 nan 8.380 nan 0.000 0.426 111 A N 1.322 124.095 122.820 -0.079 0.000 1.873 111 A HA -0.037 4.281 4.320 -0.003 0.000 0.215 111 A C 2.345 179.949 177.584 0.034 0.000 1.186 111 A CA 0.816 52.839 52.037 -0.023 0.000 0.616 111 A CB -0.660 18.324 19.000 -0.027 0.000 0.823 111 A HN 0.181 nan 8.150 nan 0.000 0.442 112 I N -1.642 118.880 120.570 -0.081 0.000 2.118 112 I HA -0.345 3.824 4.170 -0.003 0.000 0.241 112 I C 2.466 178.655 176.117 0.119 0.000 1.070 112 I CA 1.833 63.079 61.300 -0.090 0.000 1.327 112 I CB -0.629 37.167 38.000 -0.341 0.000 1.034 112 I HN 0.447 nan 8.210 nan 0.000 0.405 113 Y N 0.548 120.879 120.300 0.052 0.000 2.224 113 Y HA -0.247 4.301 4.550 -0.003 0.000 0.289 113 Y C 2.705 178.634 175.900 0.047 0.000 1.146 113 Y CA 0.490 58.616 58.100 0.043 0.000 1.182 113 Y CB -0.365 38.084 38.460 -0.018 0.000 0.983 113 Y HN 0.171 nan 8.280 nan 0.000 0.524 114 A N 0.338 123.254 122.820 0.160 0.000 1.902 114 A HA -0.137 4.181 4.320 -0.003 0.000 0.217 114 A C 2.465 180.031 177.584 -0.030 0.000 1.181 114 A CA 1.774 53.859 52.037 0.079 0.000 0.623 114 A CB -1.406 17.603 19.000 0.015 0.000 0.818 114 A HN 0.480 nan 8.150 nan 0.000 0.443 115 G N -0.458 108.235 108.800 -0.178 0.000 2.402 115 G HA2 -0.171 3.787 3.960 -0.003 0.000 0.216 115 G HA3 -0.171 3.787 3.960 -0.003 0.000 0.216 115 G C 1.122 175.493 174.900 -0.881 0.000 1.162 115 G CA 1.134 45.749 45.100 -0.809 0.000 0.777 115 G HN 0.436 nan 8.290 nan 0.000 0.539 116 D N 0.004 120.294 120.400 -0.183 0.000 2.144 116 D HA -0.090 4.548 4.640 -0.003 0.000 0.200 116 D C 1.924 178.263 176.300 0.064 0.000 0.978 116 D CA 0.371 54.415 54.000 0.074 0.000 0.833 116 D CB -0.357 40.619 40.800 0.294 0.000 0.961 116 D HN 0.260 nan 8.370 nan 0.000 0.470 117 F N 1.256 121.164 119.950 -0.070 0.000 2.095 117 F HA -0.216 4.309 4.527 -0.003 0.000 0.298 117 F C 2.101 177.825 175.800 -0.126 0.000 1.104 117 F CA 1.251 59.212 58.000 -0.064 0.000 1.232 117 F CB -0.203 38.765 39.000 -0.052 0.000 0.987 117 F HN -0.175 nan 8.300 nan 0.000 0.475 118 M N -0.478 118.908 119.600 -0.357 0.000 2.117 118 M HA -0.199 4.279 4.480 -0.003 0.000 0.262 118 M C 2.222 178.293 176.300 -0.383 0.000 1.065 118 M CA 1.455 56.465 55.300 -0.483 0.000 1.114 118 M CB -1.661 30.654 32.600 -0.475 0.000 1.361 118 M HN 0.158 nan 8.290 nan 0.000 0.408 119 F N 0.774 120.550 119.950 -0.289 0.000 2.216 119 F HA -0.150 4.376 4.527 -0.002 0.000 0.300 119 F C 2.800 178.307 175.800 -0.488 0.000 1.085 119 F CA 1.682 59.453 58.000 -0.382 0.000 1.326 119 F CB -2.091 36.737 39.000 -0.286 0.000 1.027 119 F HN 0.313 nan 8.300 nan 0.000 0.497 120 T N -2.810 111.683 114.554 -0.102 0.000 2.857 120 T HA -0.068 4.280 4.350 -0.003 0.000 0.266 120 T C 2.029 176.652 174.700 -0.127 0.000 1.048 120 T CA 1.286 63.367 62.100 -0.031 0.000 1.139 120 T CB -0.999 67.892 68.868 0.039 0.000 0.874 120 T HN 0.091 nan 8.240 nan 0.000 0.455 121 V N 0.643 120.373 119.914 -0.307 0.000 2.427 121 V HA -0.057 4.061 4.120 -0.003 0.000 0.248 121 V C 2.210 178.210 176.094 -0.156 0.000 1.051 121 V CA 1.559 63.681 62.300 -0.296 0.000 1.048 121 V CB -1.049 30.466 31.823 -0.512 0.000 0.666 121 V HN 0.600 nan 8.190 nan 0.000 0.456 122 Y N 0.669 120.792 120.300 -0.297 0.000 2.053 122 Y HA -0.339 4.209 4.550 -0.003 0.000 0.277 122 Y C 2.275 178.065 175.900 -0.183 0.000 1.159 122 Y CA 2.235 60.174 58.100 -0.268 0.000 1.125 122 Y CB -0.451 37.812 38.460 -0.329 0.000 0.969 122 Y HN 0.231 nan 8.280 nan 0.000 0.492 123 F N 0.237 120.020 119.950 -0.278 0.000 2.126 123 F HA -0.246 4.281 4.527 0.000 0.000 0.299 123 F C 2.344 177.986 175.800 -0.262 0.000 1.096 123 F CA 1.055 58.840 58.000 -0.359 0.000 1.255 123 F CB -0.504 38.406 39.000 -0.150 0.000 0.997 123 F HN 0.175 nan 8.300 nan 0.000 0.479 124 D N 0.011 120.420 120.400 0.015 0.000 2.104 124 D HA -0.177 4.461 4.640 -0.003 0.000 0.194 124 D C 2.146 178.412 176.300 -0.057 0.000 0.994 124 D CA 1.342 55.330 54.000 -0.019 0.000 0.830 124 D CB -0.103 40.681 40.800 -0.028 0.000 0.959 124 D HN 0.109 nan 8.370 nan 0.000 0.452 125 Q N -0.148 119.596 119.800 -0.094 0.000 2.123 125 Q HA -0.046 4.293 4.340 -0.003 0.000 0.199 125 Q C 2.505 178.413 176.000 -0.154 0.000 0.966 125 Q CA 0.431 56.186 55.803 -0.079 0.000 0.845 125 Q CB -0.394 28.318 28.738 -0.044 0.000 0.907 125 Q HN 0.287 nan 8.270 nan 0.000 0.439 126 V N 1.354 121.083 119.914 -0.308 0.000 2.255 126 V HA -0.258 3.860 4.120 -0.003 0.000 0.247 126 V C 2.365 178.356 176.094 -0.172 0.000 1.051 126 V CA 1.662 63.730 62.300 -0.386 0.000 1.018 126 V CB -0.666 30.779 31.823 -0.628 0.000 0.641 126 V HN 0.235 nan 8.190 nan 0.000 0.445 127 L N 0.196 121.344 121.223 -0.125 0.000 2.083 127 L HA -0.162 4.176 4.340 -0.003 0.000 0.209 127 L C 2.413 179.260 176.870 -0.038 0.000 1.083 127 L CA 2.078 56.879 54.840 -0.065 0.000 0.752 127 L CB -0.739 41.289 42.059 -0.051 0.000 0.899 127 L HN 0.237 nan 8.230 nan 0.000 0.433 128 K N -0.970 119.410 120.400 -0.033 0.000 2.147 128 K HA -0.155 4.164 4.320 -0.003 0.000 0.205 128 K C 2.149 178.747 176.600 -0.005 0.000 1.049 128 K CA 1.416 57.699 56.287 -0.007 0.000 0.936 128 K CB -0.069 32.440 32.500 0.015 0.000 0.722 128 K HN 0.611 nan 8.250 nan 0.000 0.446 129 S N -1.202 114.488 115.700 -0.016 0.000 2.414 129 S HA -0.029 4.440 4.470 -0.003 0.000 0.227 129 S C 0.935 175.550 174.600 0.025 0.000 1.022 129 S CA 0.594 58.799 58.200 0.008 0.000 0.958 129 S CB 0.220 63.430 63.200 0.018 0.000 0.797 129 S HN 0.186 nan 8.310 nan 0.000 0.493 130 T N -0.823 113.741 114.554 0.017 0.000 2.916 130 T HA 0.467 4.815 4.350 -0.003 0.000 0.305 130 T C 0.099 174.805 174.700 0.010 0.000 1.119 130 T CA -0.272 61.842 62.100 0.023 0.000 1.008 130 T CB 1.948 70.845 68.868 0.048 0.000 1.129 130 T HN 0.016 nan 8.240 nan 0.000 0.480 131 T N 1.526 116.085 114.554 0.009 0.000 3.037 131 T HA 0.165 4.513 4.350 -0.003 0.000 0.251 131 T C 0.333 175.036 174.700 0.005 0.000 1.079 131 T CA 0.054 62.156 62.100 0.003 0.000 1.067 131 T CB -0.224 68.645 68.868 0.001 0.000 0.948 131 T HN 0.572 nan 8.240 nan 0.000 0.496 132 D N 1.542 121.950 120.400 0.012 0.000 2.343 132 D HA 0.041 4.679 4.640 -0.003 0.000 0.255 132 D C 1.374 177.687 176.300 0.022 0.000 1.187 132 D CA -0.190 53.819 54.000 0.015 0.000 0.875 132 D CB 1.198 42.008 40.800 0.017 0.000 1.136 132 D HN 0.278 nan 8.370 nan 0.000 0.469 133 R N 2.091 122.598 120.500 0.013 0.000 2.115 133 R HA -0.134 4.205 4.340 -0.003 0.000 0.226 133 R C 1.751 178.064 176.300 0.021 0.000 1.100 133 R CA 1.898 58.004 56.100 0.010 0.000 0.980 133 R CB -0.443 29.855 30.300 -0.003 0.000 0.875 133 R HN 0.320 nan 8.270 nan 0.000 0.445 134 S N 0.510 116.227 115.700 0.028 0.000 2.406 134 S HA -0.022 4.447 4.470 -0.003 0.000 0.228 134 S C 2.008 176.653 174.600 0.075 0.000 1.020 134 S CA 0.810 59.034 58.200 0.040 0.000 0.965 134 S CB -0.448 62.776 63.200 0.040 0.000 0.798 134 S HN 0.335 nan 8.310 nan 0.000 0.488 135 L N 0.664 121.941 121.223 0.091 0.000 2.056 135 L HA 0.013 4.352 4.340 -0.003 0.000 0.207 135 L C 2.517 179.489 176.870 0.170 0.000 1.078 135 L CA 1.244 56.166 54.840 0.138 0.000 0.749 135 L CB -0.499 41.628 42.059 0.113 0.000 0.901 135 L HN 0.315 nan 8.230 nan 0.000 0.433 136 I N -0.644 119.999 120.570 0.121 0.000 2.226 136 I HA -0.310 3.858 4.170 -0.003 0.000 0.245 136 I C 2.604 178.786 176.117 0.108 0.000 1.100 136 I CA 1.037 62.404 61.300 0.111 0.000 1.374 136 I CB -0.192 37.822 38.000 0.025 0.000 1.057 136 I HN 0.282 nan 8.210 nan 0.000 0.413 137 Q N 1.262 121.098 119.800 0.060 0.000 2.170 137 Q HA -0.235 4.104 4.340 -0.003 0.000 0.203 137 Q C 1.788 177.809 176.000 0.035 0.000 0.976 137 Q CA 1.891 57.713 55.803 0.031 0.000 0.858 137 Q CB -0.364 28.375 28.738 0.001 0.000 0.907 137 Q HN 0.441 nan 8.270 nan 0.000 0.433 138 N N -1.112 117.613 118.700 0.042 0.000 2.120 138 N HA -0.178 4.560 4.740 -0.003 0.000 0.188 138 N C 1.635 177.149 175.510 0.006 0.000 1.024 138 N CA 1.446 54.482 53.050 -0.023 0.000 0.852 138 N CB -0.118 38.355 38.487 -0.025 0.000 1.003 138 N HN 0.371 nan 8.380 nan 0.000 0.424 139 H N 0.116 119.241 119.070 0.092 0.000 2.319 139 H HA -0.074 4.480 4.556 -0.003 0.000 0.299 139 H C 2.109 177.559 175.328 0.204 0.000 1.092 139 H CA 1.643 57.794 56.048 0.172 0.000 1.302 139 H CB -0.250 29.605 29.762 0.155 0.000 1.373 139 H HN 0.308 nan 8.280 nan 0.000 0.497 140 I N 0.844 121.577 120.570 0.272 0.000 2.127 140 I HA -0.277 3.891 4.170 -0.003 0.000 0.241 140 I C 2.155 178.367 176.117 0.158 0.000 1.075 140 I CA 1.422 62.850 61.300 0.212 0.000 1.334 140 I CB -0.263 37.797 38.000 0.100 0.000 1.040 140 I HN 0.099 nan 8.210 nan 0.000 0.405 141 D N 1.093 121.533 120.400 0.067 0.000 2.158 141 D HA -0.188 4.451 4.640 -0.003 0.000 0.197 141 D C 2.203 178.536 176.300 0.056 0.000 0.995 141 D CA 1.641 55.647 54.000 0.010 0.000 0.846 141 D CB -0.268 40.493 40.800 -0.065 0.000 0.941 141 D HN 0.409 nan 8.370 nan 0.000 0.456 142 A N 0.894 123.744 122.820 0.050 0.000 1.858 142 A HA -0.149 4.169 4.320 -0.003 0.000 0.216 142 A C 2.214 179.833 177.584 0.059 0.000 1.190 142 A CA 1.626 53.684 52.037 0.035 0.000 0.617 142 A CB -0.701 18.308 19.000 0.014 0.000 0.827 142 A HN 0.218 nan 8.150 nan 0.000 0.443 143 M N -1.438 118.222 119.600 0.100 0.000 2.149 143 M HA -0.223 4.255 4.480 -0.003 0.000 0.261 143 M C 2.086 178.399 176.300 0.022 0.000 1.064 143 M CA 2.405 57.719 55.300 0.023 0.000 1.102 143 M CB -0.344 32.286 32.600 0.049 0.000 1.369 143 M HN 0.725 nan 8.290 nan 0.000 0.408 144 H N -0.071 118.996 119.070 -0.004 0.000 2.319 144 H HA -0.133 4.421 4.556 -0.003 0.000 0.299 144 H C 2.076 177.386 175.328 -0.030 0.000 1.092 144 H CA 2.267 58.305 56.048 -0.017 0.000 1.302 144 H CB 0.086 29.843 29.762 -0.008 0.000 1.373 144 H HN 0.323 nan 8.280 nan 0.000 0.497 145 R N -0.303 120.280 120.500 0.139 0.000 2.092 145 R HA -0.059 4.279 4.340 -0.003 0.000 0.231 145 R C 2.411 178.708 176.300 -0.005 0.000 1.119 145 R CA 1.411 57.548 56.100 0.061 0.000 0.970 145 R CB -0.072 30.248 30.300 0.034 0.000 0.864 145 R HN 0.406 nan 8.270 nan 0.000 0.440 146 I N 0.602 121.163 120.570 -0.014 0.000 2.226 146 I HA -0.282 3.886 4.170 -0.003 0.000 0.245 146 I C 1.944 178.038 176.117 -0.038 0.000 1.100 146 I CA 1.323 62.608 61.300 -0.024 0.000 1.374 146 I CB -0.109 37.874 38.000 -0.028 0.000 1.057 146 I HN 0.136 nan 8.210 nan 0.000 0.413 147 L N -0.294 120.883 121.223 -0.076 0.000 2.313 147 L HA -0.094 4.244 4.340 -0.003 0.000 0.214 147 L C 2.575 179.386 176.870 -0.099 0.000 1.119 147 L CA 0.528 55.313 54.840 -0.090 0.000 0.809 147 L CB -0.448 41.530 42.059 -0.136 0.000 0.933 147 L HN 0.288 nan 8.230 nan 0.000 0.449 148 Q N 0.142 119.867 119.800 -0.125 0.000 2.016 148 Q HA -0.137 4.201 4.340 -0.003 0.000 0.200 148 Q C 2.249 178.235 176.000 -0.023 0.000 0.978 148 Q CA 1.854 57.600 55.803 -0.096 0.000 0.833 148 Q CB -0.343 28.343 28.738 -0.087 0.000 0.895 148 Q HN 0.563 nan 8.270 nan 0.000 0.427 149 G N 0.223 109.012 108.800 -0.019 0.000 2.443 149 G HA2 -0.250 3.708 3.960 -0.003 0.000 0.219 149 G HA3 -0.250 3.708 3.960 -0.003 0.000 0.219 149 G C 1.298 176.223 174.900 0.041 0.000 1.131 149 G CA 0.817 45.928 45.100 0.018 0.000 0.775 149 G HN 0.289 nan 8.290 nan 0.000 0.547 150 E N -0.088 120.122 120.200 0.016 0.000 2.107 150 E HA 0.111 4.459 4.350 -0.003 0.000 0.191 150 E C 2.418 179.028 176.600 0.017 0.000 0.982 150 E CA 0.348 56.757 56.400 0.015 0.000 0.809 150 E CB -0.204 29.504 29.700 0.014 0.000 0.756 150 E HN 0.396 nan 8.360 nan 0.000 0.459 151 L N -0.557 120.678 121.223 0.020 0.000 2.395 151 L HA -0.079 4.259 4.340 -0.003 0.000 0.218 151 L C 1.873 178.778 176.870 0.057 0.000 1.130 151 L CA 0.689 55.542 54.840 0.022 0.000 0.826 151 L CB -0.115 41.948 42.059 0.007 0.000 0.941 151 L HN 0.234 nan 8.230 nan 0.000 0.451 152 H N -0.733 118.317 119.070 -0.033 0.000 2.502 152 H HA -0.128 4.427 4.556 -0.003 0.000 0.283 152 H C 2.185 177.494 175.328 -0.031 0.000 1.015 152 H CA 0.960 56.992 56.048 -0.027 0.000 1.298 152 H CB 0.347 30.093 29.762 -0.025 0.000 1.411 152 H HN 0.190 nan 8.280 nan 0.000 0.556 153 Q N -0.120 119.663 119.800 -0.029 0.000 2.181 153 Q HA -0.180 4.158 4.340 -0.003 0.000 0.205 153 Q C 2.369 178.291 176.000 -0.129 0.000 0.980 153 Q CA 1.827 57.578 55.803 -0.087 0.000 0.862 153 Q CB -0.213 28.492 28.738 -0.054 0.000 0.905 153 Q HN 0.561 nan 8.270 nan 0.000 0.429 154 M N -0.184 119.356 119.600 -0.100 0.000 2.108 154 M HA -0.208 4.270 4.480 -0.003 0.000 0.261 154 M C 0.441 176.677 176.300 -0.106 0.000 1.066 154 M CA 1.905 57.153 55.300 -0.087 0.000 1.107 154 M CB -0.023 32.549 32.600 -0.047 0.000 1.356 154 M HN 0.129 nan 8.290 nan 0.000 0.406 155 D N 0.139 120.441 120.400 -0.163 0.000 2.363 155 D HA 0.057 4.695 4.640 -0.003 0.000 0.226 155 D C 1.425 177.611 176.300 -0.189 0.000 1.020 155 D CA 0.731 54.626 54.000 -0.175 0.000 0.892 155 D CB 0.065 40.726 40.800 -0.232 0.000 0.900 155 D HN 0.428 nan 8.370 nan 0.000 0.531 156 L N -0.328 120.770 121.223 -0.207 0.000 2.693 156 L HA 0.194 4.533 4.340 -0.003 0.000 0.235 156 L C 0.125 176.894 176.870 -0.167 0.000 1.127 156 L CA -0.201 54.546 54.840 -0.155 0.000 0.914 156 L CB 0.012 41.983 42.059 -0.147 0.000 1.193 156 L HN -0.223 nan 8.230 nan 0.000 0.502 157 N N 0.266 118.840 118.700 -0.209 0.000 2.513 157 N HA 0.074 4.812 4.740 -0.003 0.000 0.268 157 N C -0.576 174.803 175.510 -0.218 0.000 1.180 157 N CA -0.271 52.545 53.050 -0.390 0.000 0.948 157 N CB 0.127 38.376 38.487 -0.397 0.000 1.083 157 N HN 0.058 nan 8.380 nan 0.000 0.455 158 Y N -1.426 118.769 120.300 -0.175 0.000 3.825 158 Y HA -0.254 4.294 4.550 -0.003 0.000 0.221 158 Y C -0.162 175.862 175.900 0.206 0.000 1.195 158 Y CA 0.128 58.279 58.100 0.085 0.000 1.699 158 Y CB -1.288 37.213 38.460 0.069 0.000 1.531 158 Y HN 0.450 nan 8.280 nan 0.000 0.640 159 R N 1.574 122.255 120.500 0.303 0.000 2.229 159 R HA 0.218 4.557 4.340 -0.003 0.000 0.332 159 R C 0.806 177.277 176.300 0.284 0.000 0.989 159 R CA -0.333 55.912 56.100 0.241 0.000 0.842 159 R CB 1.174 31.545 30.300 0.119 0.000 1.119 159 R HN 0.371 nan 8.270 nan 0.000 0.456 160 E N 1.236 121.554 120.200 0.195 0.000 2.250 160 E HA -0.082 4.266 4.350 -0.003 0.000 0.192 160 E C 0.403 177.032 176.600 0.047 0.000 0.986 160 E CA 0.692 57.148 56.400 0.093 0.000 0.849 160 E CB 0.414 30.186 29.700 0.119 0.000 0.797 160 E HN 0.587 nan 8.360 nan 0.000 0.482 161 D N 0.968 121.405 120.400 0.062 0.000 2.342 161 D HA 0.020 4.658 4.640 -0.003 0.000 0.221 161 D C 0.846 177.166 176.300 0.033 0.000 1.101 161 D CA -0.313 53.707 54.000 0.033 0.000 0.837 161 D CB -0.021 40.798 40.800 0.033 0.000 0.938 161 D HN 0.115 nan 8.370 nan 0.000 0.508 162 I N 2.889 123.488 120.570 0.049 0.000 2.598 162 I HA -0.033 4.136 4.170 -0.003 0.000 0.284 162 I C 0.581 176.720 176.117 0.037 0.000 1.140 162 I CA -0.115 61.217 61.300 0.055 0.000 1.420 162 I CB 0.751 38.800 38.000 0.081 0.000 1.387 162 I HN -0.066 nan 8.210 nan 0.000 0.553 163 T N 4.291 118.872 114.554 0.044 0.000 2.813 163 T HA 0.070 4.418 4.350 -0.003 0.000 0.297 163 T C 0.930 175.664 174.700 0.056 0.000 1.036 163 T CA -0.679 61.442 62.100 0.036 0.000 1.044 163 T CB 1.313 70.204 68.868 0.039 0.000 0.993 163 T HN 0.669 nan 8.240 nan 0.000 0.535 164 L N 0.281 121.529 121.223 0.041 0.000 2.141 164 L HA -0.016 4.322 4.340 -0.003 0.000 0.209 164 L C 2.271 179.219 176.870 0.130 0.000 1.094 164 L CA 1.750 56.630 54.840 0.067 0.000 0.763 164 L CB -0.854 41.226 42.059 0.034 0.000 0.908 164 L HN 0.846 nan 8.230 nan 0.000 0.437 165 D N -0.675 119.782 120.400 0.095 0.000 2.144 165 D HA -0.145 4.493 4.640 -0.003 0.000 0.200 165 D C 1.985 178.341 176.300 0.094 0.000 0.978 165 D CA 1.201 55.255 54.000 0.090 0.000 0.833 165 D CB 0.399 41.237 40.800 0.063 0.000 0.961 165 D HN 0.475 nan 8.370 nan 0.000 0.470 166 A N -0.351 122.534 122.820 0.108 0.000 1.968 166 A HA -0.166 4.152 4.320 -0.003 0.000 0.217 166 A C 2.069 179.732 177.584 0.130 0.000 1.169 166 A CA 0.787 52.896 52.037 0.120 0.000 0.638 166 A CB -0.834 18.243 19.000 0.128 0.000 0.812 166 A HN 0.405 nan 8.150 nan 0.000 0.446 167 Y N 0.636 120.952 120.300 0.027 0.000 2.200 167 Y HA -0.138 4.410 4.550 -0.003 0.000 0.290 167 Y C 1.864 177.761 175.900 -0.006 0.000 1.137 167 Y CA 1.789 59.894 58.100 0.009 0.000 1.163 167 Y CB -0.247 38.208 38.460 -0.009 0.000 0.988 167 Y HN 0.209 nan 8.280 nan 0.000 0.518 168 L N 0.037 121.277 121.223 0.028 0.000 2.046 168 L HA -0.243 4.095 4.340 -0.003 0.000 0.208 168 L C 2.030 178.839 176.870 -0.101 0.000 1.077 168 L CA 1.660 56.458 54.840 -0.070 0.000 0.747 168 L CB -0.660 41.431 42.059 0.053 0.000 0.896 168 L HN 0.240 nan 8.230 nan 0.000 0.432 169 N N -0.298 118.376 118.700 -0.043 0.000 2.142 169 N HA -0.209 4.529 4.740 -0.003 0.000 0.186 169 N C 1.807 177.279 175.510 -0.065 0.000 1.023 169 N CA 1.028 54.051 53.050 -0.045 0.000 0.852 169 N CB -0.060 38.413 38.487 -0.023 0.000 0.998 169 N HN 0.287 nan 8.380 nan 0.000 0.424 170 E N 0.834 120.997 120.200 -0.061 0.000 2.038 170 E HA -0.184 4.164 4.350 -0.003 0.000 0.195 170 E C 1.865 178.386 176.600 -0.131 0.000 1.000 170 E CA 1.397 57.765 56.400 -0.055 0.000 0.803 170 E CB -0.125 29.541 29.700 -0.057 0.000 0.750 170 E HN 0.565 nan 8.360 nan 0.000 0.448 171 I N -2.096 118.313 120.570 -0.269 0.000 2.928 171 I HA 0.061 4.229 4.170 -0.003 0.000 0.266 171 I C 2.252 178.291 176.117 -0.129 0.000 1.234 171 I CA 0.983 62.135 61.300 -0.246 0.000 1.483 171 I CB -0.119 37.620 38.000 -0.434 0.000 1.097 171 I HN -0.010 nan 8.210 nan 0.000 0.455 172 A N 2.058 124.811 122.820 -0.111 0.000 1.873 172 A HA 0.069 4.387 4.320 -0.003 0.000 0.215 172 A C 2.374 179.941 177.584 -0.030 0.000 1.186 172 A CA 1.610 53.613 52.037 -0.056 0.000 0.616 172 A CB -1.453 17.518 19.000 -0.048 0.000 0.823 172 A HN 0.504 nan 8.150 nan 0.000 0.442 173 G N -0.593 108.185 108.800 -0.036 0.000 2.404 173 G HA2 -0.200 3.758 3.960 -0.003 0.000 0.214 173 G HA3 -0.200 3.758 3.960 -0.003 0.000 0.214 173 G C 1.683 176.580 174.900 -0.005 0.000 1.189 173 G CA 1.052 46.140 45.100 -0.021 0.000 0.789 173 G HN 0.508 nan 8.290 nan 0.000 0.533 174 K N -0.454 119.942 120.400 -0.007 0.000 2.057 174 K HA -0.068 4.250 4.320 -0.003 0.000 0.207 174 K C 2.182 178.813 176.600 0.051 0.000 1.049 174 K CA 1.797 58.093 56.287 0.015 0.000 0.931 174 K CB 0.023 32.524 32.500 0.003 0.000 0.714 174 K HN 0.376 nan 8.250 nan 0.000 0.440 175 T N -1.270 113.322 114.554 0.063 0.000 3.125 175 T HA 0.197 4.545 4.350 -0.003 0.000 0.252 175 T C 1.623 176.445 174.700 0.203 0.000 0.981 175 T CA 0.313 62.502 62.100 0.147 0.000 1.069 175 T CB 0.219 69.202 68.868 0.193 0.000 1.091 175 T HN 0.208 nan 8.240 nan 0.000 0.460 176 A N 1.677 124.578 122.820 0.135 0.000 1.929 176 A HA 0.015 4.334 4.320 -0.003 0.000 0.216 176 A C 2.122 179.781 177.584 0.125 0.000 1.176 176 A CA 1.684 53.812 52.037 0.152 0.000 0.628 176 A CB -0.508 18.516 19.000 0.041 0.000 0.816 176 A HN 0.366 nan 8.150 nan 0.000 0.444 177 E N 0.407 120.638 120.200 0.051 0.000 2.114 177 E HA -0.195 4.153 4.350 -0.003 0.000 0.199 177 E C 1.758 178.353 176.600 -0.007 0.000 1.008 177 E CA 1.412 57.817 56.400 0.008 0.000 0.810 177 E CB -0.484 29.212 29.700 -0.008 0.000 0.739 177 E HN 0.593 nan 8.360 nan 0.000 0.456 178 L N -0.827 120.377 121.223 -0.032 0.000 2.131 178 L HA -0.140 4.198 4.340 -0.003 0.000 0.210 178 L C 2.086 178.837 176.870 -0.200 0.000 1.092 178 L CA 0.907 55.663 54.840 -0.140 0.000 0.759 178 L CB -0.258 41.654 42.059 -0.245 0.000 0.903 178 L HN 0.191 nan 8.230 nan 0.000 0.435 179 F N -0.799 119.090 119.950 -0.103 0.000 2.163 179 F HA -0.137 4.388 4.527 -0.003 0.000 0.297 179 F C 2.558 178.283 175.800 -0.126 0.000 1.094 179 F CA 0.975 58.887 58.000 -0.147 0.000 1.290 179 F CB -0.586 38.274 39.000 -0.234 0.000 1.017 179 F HN 0.011 nan 8.300 nan 0.000 0.483 180 A N 0.169 123.034 122.820 0.075 0.000 1.883 180 A HA -0.220 4.099 4.320 -0.003 0.000 0.217 180 A C 2.096 179.672 177.584 -0.014 0.000 1.186 180 A CA 1.785 53.819 52.037 -0.005 0.000 0.624 180 A CB -1.170 17.811 19.000 -0.032 0.000 0.822 180 A HN 0.363 nan 8.150 nan 0.000 0.444 181 L N 0.249 121.458 121.223 -0.023 0.000 2.042 181 L HA -0.154 4.184 4.340 -0.003 0.000 0.210 181 L C 2.529 179.430 176.870 0.051 0.000 1.076 181 L CA 2.734 57.559 54.840 -0.026 0.000 0.749 181 L CB -0.576 41.449 42.059 -0.058 0.000 0.893 181 L HN 0.330 nan 8.230 nan 0.000 0.432 182 S N -1.514 114.230 115.700 0.073 0.000 2.368 182 S HA -0.187 4.282 4.470 -0.003 0.000 0.224 182 S C 2.046 176.756 174.600 0.183 0.000 1.029 182 S CA 1.340 59.663 58.200 0.206 0.000 0.988 182 S CB -0.925 62.383 63.200 0.180 0.000 0.838 182 S HN 0.623 nan 8.310 nan 0.000 0.462 183 C N 0.431 119.763 119.300 0.053 0.000 2.446 183 C HA -0.022 4.436 4.460 -0.003 0.000 0.277 183 C C 2.371 177.132 174.990 -0.382 0.000 1.275 183 C CA 0.342 59.224 59.018 -0.225 0.000 1.727 183 C CB -1.291 26.215 27.740 -0.389 0.000 2.010 183 C HN 0.665 nan 8.230 nan 0.000 0.486 184 Y N 1.585 121.703 120.300 -0.303 0.000 2.114 184 Y HA -0.213 4.335 4.550 -0.003 0.000 0.284 184 Y C 2.719 178.500 175.900 -0.199 0.000 1.143 184 Y CA 1.792 59.737 58.100 -0.258 0.000 1.135 184 Y CB -0.452 37.896 38.460 -0.186 0.000 0.980 184 Y HN 0.282 nan 8.280 nan 0.000 0.499 185 Q N -0.254 119.546 119.800 0.001 0.000 2.124 185 Q HA -0.124 4.215 4.340 -0.003 0.000 0.202 185 Q C 2.497 178.332 176.000 -0.275 0.000 0.977 185 Q CA 1.339 57.135 55.803 -0.011 0.000 0.850 185 Q CB -0.952 27.937 28.738 0.252 0.000 0.901 185 Q HN 0.672 nan 8.270 nan 0.000 0.429 186 G N 0.821 109.276 108.800 -0.575 0.000 2.418 186 G HA2 -0.190 3.769 3.960 -0.003 0.000 0.217 186 G HA3 -0.190 3.769 3.960 -0.003 0.000 0.217 186 G C 1.551 176.144 174.900 -0.513 0.000 1.158 186 G CA 1.213 45.630 45.100 -1.138 0.000 0.771 186 G HN 0.454 nan 8.290 nan 0.000 0.545 187 A N -0.013 122.610 122.820 -0.327 0.000 1.897 187 A HA 0.017 4.336 4.320 -0.003 0.000 0.215 187 A C 2.297 179.719 177.584 -0.269 0.000 1.181 187 A CA 2.114 54.028 52.037 -0.205 0.000 0.620 187 A CB -0.384 18.466 19.000 -0.249 0.000 0.821 187 A HN 0.412 nan 8.150 nan 0.000 0.443 188 Q N -0.186 119.369 119.800 -0.410 0.000 2.049 188 Q HA 0.025 4.363 4.340 -0.003 0.000 0.198 188 Q C 1.908 177.783 176.000 -0.209 0.000 0.971 188 Q CA 1.328 56.907 55.803 -0.374 0.000 0.833 188 Q CB -0.394 27.986 28.738 -0.598 0.000 0.896 188 Q HN 0.610 nan 8.270 nan 0.000 0.434 189 L N -0.209 120.905 121.223 -0.181 0.000 2.042 189 L HA -0.182 4.156 4.340 -0.003 0.000 0.210 189 L C 2.184 179.002 176.870 -0.086 0.000 1.076 189 L CA 1.282 56.067 54.840 -0.093 0.000 0.749 189 L CB -0.581 41.453 42.059 -0.043 0.000 0.893 189 L HN 0.353 nan 8.230 nan 0.000 0.432 190 A N -0.744 122.002 122.820 -0.123 0.000 2.167 190 A HA 0.162 4.480 4.320 -0.003 0.000 0.214 190 A C 1.563 179.122 177.584 -0.040 0.000 1.151 190 A CA 0.827 52.823 52.037 -0.069 0.000 0.735 190 A CB -0.471 18.488 19.000 -0.067 0.000 0.802 190 A HN 0.566 nan 8.150 nan 0.000 0.467 191 G N -1.300 107.462 108.800 -0.062 0.000 2.248 191 G HA2 0.138 4.096 3.960 -0.003 0.000 0.263 191 G HA3 0.138 4.096 3.960 -0.003 0.000 0.263 191 G C 0.354 175.238 174.900 -0.027 0.000 1.082 191 G CA 0.343 45.415 45.100 -0.047 0.000 0.863 191 G HN 1.512 nan 8.290 nan 0.000 0.495 192 A N 0.065 122.866 122.820 -0.030 0.000 2.448 192 A HA 0.662 4.981 4.320 -0.003 0.000 0.239 192 A C -0.944 176.614 177.584 -0.044 0.000 1.080 192 A CA -0.464 51.574 52.037 0.002 0.000 0.779 192 A CB 0.101 19.109 19.000 0.013 0.000 1.026 192 A HN 0.298 nan 8.150 nan 0.000 0.499 193 P HA 0.024 nan 4.420 nan 0.000 0.267 193 P C 0.624 177.870 177.300 -0.089 0.000 1.200 193 P CA -0.141 62.924 63.100 -0.057 0.000 0.772 193 P CB 0.426 32.094 31.700 -0.053 0.000 0.855 194 Q N 1.327 121.085 119.800 -0.071 0.000 2.234 194 Q HA -0.152 4.186 4.340 -0.003 0.000 0.206 194 Q C 1.921 177.875 176.000 -0.076 0.000 0.980 194 Q CA 2.144 57.904 55.803 -0.072 0.000 0.869 194 Q CB -0.608 28.101 28.738 -0.048 0.000 0.912 194 Q HN 0.649 nan 8.270 nan 0.000 0.436 195 S N -0.721 114.933 115.700 -0.077 0.000 2.382 195 S HA -0.089 4.379 4.470 -0.003 0.000 0.228 195 S C 2.090 176.622 174.600 -0.113 0.000 1.027 195 S CA 1.241 59.394 58.200 -0.078 0.000 0.991 195 S CB -0.513 62.648 63.200 -0.066 0.000 0.823 195 S HN 0.116 nan 8.310 nan 0.000 0.469 196 V N 2.248 122.055 119.914 -0.178 0.000 2.244 196 V HA -0.089 4.030 4.120 -0.003 0.000 0.244 196 V C 2.506 178.499 176.094 -0.169 0.000 1.042 196 V CA 1.849 64.002 62.300 -0.246 0.000 1.006 196 V CB -0.818 30.727 31.823 -0.464 0.000 0.641 196 V HN 0.459 nan 8.190 nan 0.000 0.446 197 I N 0.548 121.013 120.570 -0.176 0.000 2.185 197 I HA -0.313 3.855 4.170 -0.003 0.000 0.246 197 I C 2.181 178.245 176.117 -0.088 0.000 1.088 197 I CA 1.837 63.021 61.300 -0.193 0.000 1.347 197 I CB -0.560 37.308 38.000 -0.220 0.000 1.041 197 I HN 0.330 nan 8.210 nan 0.000 0.415 198 D N 0.431 120.797 120.400 -0.056 0.000 2.263 198 D HA -0.129 4.510 4.640 -0.003 0.000 0.208 198 D C 2.195 178.482 176.300 -0.021 0.000 0.971 198 D CA 0.975 54.964 54.000 -0.018 0.000 0.867 198 D CB -0.141 40.645 40.800 -0.023 0.000 0.929 198 D HN 0.397 nan 8.370 nan 0.000 0.492 199 R N -0.330 120.145 120.500 -0.041 0.000 2.265 199 R HA 0.043 4.382 4.340 -0.003 0.000 0.194 199 R C 2.147 178.420 176.300 -0.045 0.000 0.931 199 R CA 0.867 56.954 56.100 -0.022 0.000 1.032 199 R CB -0.042 30.262 30.300 0.006 0.000 0.980 199 R HN 0.238 nan 8.270 nan 0.000 0.497 200 T N -0.221 114.252 114.554 -0.134 0.000 2.746 200 T HA -0.213 4.135 4.350 -0.003 0.000 0.267 200 T C 1.997 176.607 174.700 -0.151 0.000 1.039 200 T CA 1.134 63.050 62.100 -0.307 0.000 1.142 200 T CB -0.164 68.400 68.868 -0.507 0.000 0.866 200 T HN 0.201 nan 8.240 nan 0.000 0.444 201 R N 1.398 121.865 120.500 -0.055 0.000 2.073 201 R HA -0.131 4.207 4.340 -0.003 0.000 0.234 201 R C 2.059 178.332 176.300 -0.045 0.000 1.134 201 R CA 2.013 58.077 56.100 -0.059 0.000 0.952 201 R CB -0.509 29.736 30.300 -0.091 0.000 0.850 201 R HN 0.338 nan 8.270 nan 0.000 0.433 202 D N 0.459 120.841 120.400 -0.030 0.000 2.117 202 D HA -0.139 4.499 4.640 -0.003 0.000 0.197 202 D C 1.994 178.295 176.300 0.002 0.000 0.987 202 D CA 1.366 55.359 54.000 -0.010 0.000 0.829 202 D CB -0.105 40.691 40.800 -0.006 0.000 0.961 202 D HN 0.351 nan 8.370 nan 0.000 0.460 203 I N 1.086 121.661 120.570 0.009 0.000 2.163 203 I HA -0.203 3.965 4.170 -0.003 0.000 0.243 203 I C 2.612 178.716 176.117 -0.020 0.000 1.085 203 I CA 1.468 62.789 61.300 0.035 0.000 1.347 203 I CB -0.539 37.540 38.000 0.131 0.000 1.044 203 I HN 0.018 nan 8.210 nan 0.000 0.408 204 G N 1.339 110.113 108.800 -0.044 0.000 2.421 204 G HA2 -0.205 3.753 3.960 -0.003 0.000 0.216 204 G HA3 -0.205 3.753 3.960 -0.003 0.000 0.216 204 G C 1.594 176.471 174.900 -0.039 0.000 1.171 204 G CA 0.476 45.541 45.100 -0.058 0.000 0.775 204 G HN 0.181 nan 8.290 nan 0.000 0.543 205 I N 1.935 122.497 120.570 -0.014 0.000 2.163 205 I HA -0.182 3.987 4.170 -0.003 0.000 0.243 205 I C 3.249 179.374 176.117 0.013 0.000 1.085 205 I CA 1.377 62.680 61.300 0.005 0.000 1.347 205 I CB -1.336 36.672 38.000 0.014 0.000 1.044 205 I HN 0.274 nan 8.210 nan 0.000 0.408 206 A N 0.956 123.795 122.820 0.031 0.000 1.898 206 A HA -0.143 4.175 4.320 -0.003 0.000 0.216 206 A C 2.378 179.975 177.584 0.022 0.000 1.181 206 A CA 1.266 53.361 52.037 0.098 0.000 0.620 206 A CB -0.710 18.339 19.000 0.081 0.000 0.819 206 A HN 0.372 nan 8.150 nan 0.000 0.442 207 I N -0.312 120.189 120.570 -0.115 0.000 2.179 207 I HA -0.205 3.963 4.170 -0.003 0.000 0.242 207 I C 2.708 178.576 176.117 -0.414 0.000 1.088 207 I CA 1.182 62.319 61.300 -0.272 0.000 1.357 207 I CB -0.675 37.035 38.000 -0.484 0.000 1.051 207 I HN 0.400 nan 8.210 nan 0.000 0.409 208 G N -0.016 108.511 108.800 -0.455 0.000 2.418 208 G HA2 -0.230 3.729 3.960 -0.003 0.000 0.217 208 G HA3 -0.230 3.729 3.960 -0.003 0.000 0.217 208 G C 1.718 176.575 174.900 -0.072 0.000 1.158 208 G CA 0.916 45.824 45.100 -0.319 0.000 0.771 208 G HN 0.399 nan 8.290 nan 0.000 0.545 209 C N 0.872 120.128 119.300 -0.073 0.000 2.429 209 C HA 0.177 4.636 4.460 -0.003 0.000 0.277 209 C C 3.541 178.459 174.990 -0.121 0.000 1.262 209 C CA 0.858 59.798 59.018 -0.130 0.000 1.733 209 C CB -0.906 26.698 27.740 -0.227 0.000 2.010 209 C HN 0.566 nan 8.230 nan 0.000 0.483 210 A N -0.970 121.824 122.820 -0.042 0.000 1.898 210 A HA -0.208 4.110 4.320 -0.003 0.000 0.216 210 A C 1.980 179.592 177.584 0.046 0.000 1.181 210 A CA 1.601 53.652 52.037 0.023 0.000 0.620 210 A CB -0.948 18.105 19.000 0.088 0.000 0.819 210 A HN 0.644 nan 8.150 nan 0.000 0.442 211 Y N 0.183 120.424 120.300 -0.099 0.000 2.128 211 Y HA -0.266 4.283 4.550 -0.003 0.000 0.284 211 Y C 2.628 178.530 175.900 0.004 0.000 1.154 211 Y CA 2.437 60.501 58.100 -0.060 0.000 1.149 211 Y CB -0.277 38.100 38.460 -0.138 0.000 0.976 211 Y HN 0.394 nan 8.280 nan 0.000 0.505 212 Q N 0.104 119.971 119.800 0.113 0.000 2.079 212 Q HA -0.180 4.158 4.340 -0.003 0.000 0.200 212 Q C 2.207 178.224 176.000 0.029 0.000 0.974 212 Q CA 2.095 57.931 55.803 0.055 0.000 0.840 212 Q CB -0.386 28.376 28.738 0.040 0.000 0.898 212 Q HN 0.602 nan 8.270 nan 0.000 0.430 213 M N -0.837 118.784 119.600 0.034 0.000 2.108 213 M HA -0.187 4.291 4.480 -0.003 0.000 0.261 213 M C 1.776 178.091 176.300 0.025 0.000 1.066 213 M CA 1.171 56.509 55.300 0.063 0.000 1.107 213 M CB -0.268 32.355 32.600 0.037 0.000 1.356 213 M HN 0.207 nan 8.290 nan 0.000 0.406 214 L N 0.250 121.459 121.223 -0.023 0.000 2.127 214 L HA -0.241 4.098 4.340 -0.003 0.000 0.211 214 L C 1.990 178.817 176.870 -0.072 0.000 1.089 214 L CA 1.692 56.498 54.840 -0.055 0.000 0.757 214 L CB -0.603 41.392 42.059 -0.107 0.000 0.899 214 L HN 0.277 nan 8.230 nan 0.000 0.434 215 D N -0.886 119.457 120.400 -0.095 0.000 2.137 215 D HA -0.158 4.481 4.640 -0.003 0.000 0.202 215 D C 1.632 177.943 176.300 0.019 0.000 0.970 215 D CA 0.902 54.864 54.000 -0.064 0.000 0.837 215 D CB 0.093 40.849 40.800 -0.074 0.000 0.981 215 D HN 0.228 nan 8.370 nan 0.000 0.475 216 D N -0.428 120.009 120.400 0.062 0.000 2.219 216 D HA -0.054 4.584 4.640 -0.003 0.000 0.205 216 D C 2.035 178.419 176.300 0.138 0.000 0.970 216 D CA 0.395 54.469 54.000 0.123 0.000 0.851 216 D CB -0.050 40.845 40.800 0.158 0.000 0.943 216 D HN 0.345 nan 8.370 nan 0.000 0.488 217 I N 0.088 120.710 120.570 0.086 0.000 2.286 217 I HA -0.173 3.995 4.170 -0.003 0.000 0.245 217 I C 1.939 178.115 176.117 0.097 0.000 1.104 217 I CA 0.633 61.985 61.300 0.087 0.000 1.397 217 I CB 0.021 38.049 38.000 0.046 0.000 1.072 217 I HN -0.042 nan 8.210 nan 0.000 0.417 218 L N 0.476 121.731 121.223 0.054 0.000 2.633 218 L HA -0.168 4.170 4.340 -0.003 0.000 0.235 218 L C 1.510 178.394 176.870 0.023 0.000 1.163 218 L CA 0.528 55.387 54.840 0.031 0.000 0.859 218 L CB -0.523 41.537 42.059 0.001 0.000 0.973 218 L HN 0.271 nan 8.230 nan 0.000 0.451 219 D N -0.752 119.676 120.400 0.047 0.000 2.162 219 D HA -0.112 4.526 4.640 -0.003 0.000 0.205 219 D C 0.780 176.981 176.300 -0.166 0.000 0.964 219 D CA 1.352 55.315 54.000 -0.063 0.000 0.847 219 D CB 0.072 40.841 40.800 -0.052 0.000 0.988 219 D HN 0.286 nan 8.370 nan 0.000 0.480 220 Y N -0.264 120.048 120.300 0.020 0.000 2.801 220 Y HA 0.521 5.069 4.550 -0.003 0.000 0.318 220 Y C 1.015 176.926 175.900 0.019 0.000 1.073 220 Y CA -0.395 57.720 58.100 0.024 0.000 1.360 220 Y CB 0.612 39.090 38.460 0.030 0.000 1.220 220 Y HN -0.075 nan 8.280 nan 0.000 0.536 221 A N -1.277 121.605 122.820 0.102 0.000 2.242 221 A HA 0.370 4.688 4.320 -0.003 0.000 0.205 221 A C 2.046 179.653 177.584 0.039 0.000 1.353 221 A CA 0.668 52.749 52.037 0.072 0.000 1.005 221 A CB -0.437 18.599 19.000 0.060 0.000 1.127 221 A HN 0.512 nan 8.150 nan 0.000 0.498 222 G N 0.128 108.939 108.800 0.019 0.000 2.752 222 G HA2 0.116 4.074 3.960 -0.003 0.000 0.209 222 G HA3 0.116 4.074 3.960 -0.003 0.000 0.209 222 G C -0.131 174.773 174.900 0.007 0.000 1.392 222 G CA 0.967 46.071 45.100 0.007 0.000 0.873 222 G HN 0.359 nan 8.290 nan 0.000 0.586 223 D N 0.757 121.157 120.400 -0.000 0.000 2.469 223 D HA 0.266 4.904 4.640 -0.003 0.000 0.251 223 D C -1.622 174.679 176.300 0.000 0.000 1.173 223 D CA -1.167 52.833 54.000 -0.001 0.000 0.882 223 D CB 2.502 43.298 40.800 -0.007 0.000 1.129 223 D HN 0.071 nan 8.370 nan 0.000 0.549 224 P HA -0.061 nan 4.420 nan 0.000 0.221 224 P C 1.050 178.347 177.300 -0.005 0.000 1.150 224 P CA 0.642 63.752 63.100 0.017 0.000 0.800 224 P CB 0.891 32.605 31.700 0.024 0.000 0.787 225 K N -0.668 119.723 120.400 -0.015 0.000 2.167 225 K HA 0.031 4.349 4.320 -0.003 0.000 0.203 225 K C 1.731 178.314 176.600 -0.028 0.000 1.052 225 K CA 0.529 56.798 56.287 -0.029 0.000 0.956 225 K CB 0.087 32.571 32.500 -0.027 0.000 0.735 225 K HN 0.137 nan 8.250 nan 0.000 0.451 226 R N 0.168 120.656 120.500 -0.020 0.000 2.542 226 R HA 0.225 4.563 4.340 -0.003 0.000 0.227 226 R C -0.134 176.153 176.300 -0.021 0.000 1.257 226 R CA -0.010 56.078 56.100 -0.020 0.000 1.053 226 R CB 0.596 30.886 30.300 -0.016 0.000 1.463 226 R HN -0.178 nan 8.270 nan 0.000 0.550 227 T N 1.230 115.771 114.554 -0.022 0.000 2.928 227 T HA 0.222 4.570 4.350 -0.003 0.000 0.296 227 T C -0.927 173.754 174.700 -0.032 0.000 1.000 227 T CA -0.630 61.455 62.100 -0.026 0.000 0.989 227 T CB 1.788 70.647 68.868 -0.016 0.000 1.005 227 T HN 0.302 nan 8.240 nan 0.000 0.442 228 Q N 1.741 121.510 119.800 -0.051 0.000 2.221 228 Q HA 0.379 4.718 4.340 -0.003 0.000 0.242 228 Q C 0.904 176.876 176.000 -0.047 0.000 0.940 228 Q CA -0.745 55.026 55.803 -0.052 0.000 0.896 228 Q CB 1.785 30.479 28.738 -0.074 0.000 1.226 228 Q HN 0.548 nan 8.270 nan 0.000 0.463 229 K N 0.694 121.073 120.400 -0.036 0.000 2.025 229 K HA -0.119 4.199 4.320 -0.003 0.000 0.207 229 K C -0.892 175.690 176.600 -0.030 0.000 1.049 229 K CA 1.444 57.715 56.287 -0.026 0.000 0.933 229 K CB -0.762 31.728 32.500 -0.016 0.000 0.714 229 K HN 0.401 nan 8.250 nan 0.000 0.438 230 P HA -0.036 nan 4.420 nan 0.000 0.221 230 P C 1.169 178.440 177.300 -0.050 0.000 1.155 230 P CA 0.729 63.807 63.100 -0.036 0.000 0.812 230 P CB 0.104 31.785 31.700 -0.032 0.000 0.801 231 V N -0.500 119.359 119.914 -0.092 0.000 2.809 231 V HA -0.151 3.967 4.120 -0.003 0.000 0.256 231 V C 2.376 178.437 176.094 -0.056 0.000 1.080 231 V CA 0.828 63.053 62.300 -0.126 0.000 1.102 231 V CB -1.400 30.250 31.823 -0.289 0.000 0.705 231 V HN 0.032 nan 8.190 nan 0.000 0.475 232 L N 0.282 121.482 121.223 -0.038 0.000 1.971 232 L HA -0.257 4.081 4.340 -0.003 0.000 0.215 232 L C 2.678 179.555 176.870 0.011 0.000 1.072 232 L CA 2.201 57.037 54.840 -0.006 0.000 0.758 232 L CB -0.170 41.885 42.059 -0.007 0.000 0.889 232 L HN 0.256 nan 8.230 nan 0.000 0.433 233 E N -0.190 120.011 120.200 0.002 0.000 2.051 233 E HA -0.238 4.110 4.350 -0.003 0.000 0.192 233 E C 1.778 178.380 176.600 0.003 0.000 0.991 233 E CA 1.670 58.074 56.400 0.005 0.000 0.799 233 E CB -0.104 29.594 29.700 -0.004 0.000 0.748 233 E HN 0.521 nan 8.360 nan 0.000 0.449 234 D N -0.285 120.112 120.400 -0.005 0.000 2.106 234 D HA -0.173 4.465 4.640 -0.003 0.000 0.191 234 D C 1.763 178.062 176.300 -0.000 0.000 0.997 234 D CA 1.063 55.054 54.000 -0.015 0.000 0.834 234 D CB -0.059 40.746 40.800 0.008 0.000 0.956 234 D HN 0.093 nan 8.370 nan 0.000 0.448 235 L N -0.080 121.193 121.223 0.084 0.000 2.093 235 L HA -0.077 4.261 4.340 -0.003 0.000 0.208 235 L C 2.412 179.394 176.870 0.185 0.000 1.085 235 L CA 1.031 55.987 54.840 0.193 0.000 0.755 235 L CB -0.189 41.996 42.059 0.210 0.000 0.904 235 L HN -0.031 nan 8.230 nan 0.000 0.435 236 R N -0.902 119.674 120.500 0.126 0.000 2.115 236 R HA -0.050 4.289 4.340 -0.003 0.000 0.226 236 R C 2.359 178.757 176.300 0.164 0.000 1.100 236 R CA 1.301 57.492 56.100 0.151 0.000 0.980 236 R CB -0.186 30.172 30.300 0.098 0.000 0.875 236 R HN 0.233 nan 8.270 nan 0.000 0.445 237 S N -0.948 114.763 115.700 0.019 0.000 2.461 237 S HA 0.067 4.535 4.470 -0.003 0.000 0.228 237 S C 1.309 175.587 174.600 -0.538 0.000 1.005 237 S CA 0.920 59.060 58.200 -0.100 0.000 0.942 237 S CB 0.694 63.827 63.200 -0.111 0.000 0.776 237 S HN 0.656 nan 8.310 nan 0.000 0.514 238 G N 0.728 109.146 108.800 -0.636 0.000 2.163 238 G HA2 -0.210 3.748 3.960 -0.003 0.000 0.213 238 G HA3 -0.210 3.748 3.960 -0.003 0.000 0.213 238 G C -0.004 174.165 174.900 -1.218 0.000 0.991 238 G CA -0.146 44.197 45.100 -1.261 0.000 0.653 238 G HN 0.383 nan 8.290 nan 0.000 0.518 239 V N 1.873 121.382 119.914 -0.676 0.000 2.389 239 V HA 0.489 4.608 4.120 -0.003 0.000 0.264 239 V C -0.133 175.799 176.094 -0.271 0.000 1.049 239 V CA -0.569 61.464 62.300 -0.444 0.000 0.932 239 V CB 0.055 31.759 31.823 -0.199 0.000 1.011 239 V HN 0.235 nan 8.190 nan 0.000 0.475 240 Y N 2.447 122.743 120.300 -0.008 0.000 2.342 240 Y HA 0.469 5.018 4.550 -0.003 0.000 0.338 240 Y C 0.975 176.899 175.900 0.039 0.000 0.965 240 Y CA -0.872 57.237 58.100 0.016 0.000 1.159 240 Y CB 1.083 39.519 38.460 -0.040 0.000 1.157 240 Y HN 0.580 nan 8.280 nan 0.000 0.486 241 S N 2.547 118.390 115.700 0.238 0.000 2.587 241 S HA -0.002 4.466 4.470 -0.003 0.000 0.260 241 S C 1.401 175.977 174.600 -0.040 0.000 1.353 241 S CA -0.568 57.735 58.200 0.172 0.000 0.995 241 S CB 0.518 63.896 63.200 0.297 0.000 0.912 241 S HN 0.774 nan 8.310 nan 0.000 0.568 242 L N 3.114 124.253 121.223 -0.139 0.000 2.042 242 L HA 0.003 4.341 4.340 -0.003 0.000 0.210 242 L C -1.195 175.493 176.870 -0.303 0.000 1.076 242 L CA 1.973 56.568 54.840 -0.409 0.000 0.749 242 L CB -1.523 40.255 42.059 -0.468 0.000 0.893 242 L HN 0.461 nan 8.230 nan 0.000 0.432 243 P HA -0.204 nan 4.420 nan 0.000 0.216 243 P C 1.890 178.937 177.300 -0.422 0.000 1.153 243 P CA 1.331 64.241 63.100 -0.318 0.000 0.858 243 P CB -0.108 31.360 31.700 -0.386 0.000 0.789 244 L N -1.132 119.751 121.223 -0.566 0.000 2.056 244 L HA -0.076 4.262 4.340 -0.003 0.000 0.207 244 L C 2.110 178.729 176.870 -0.418 0.000 1.078 244 L CA 1.683 56.213 54.840 -0.515 0.000 0.749 244 L CB -1.306 40.492 42.059 -0.436 0.000 0.901 244 L HN -0.110 nan 8.230 nan 0.000 0.433 245 L N -1.032 120.001 121.223 -0.317 0.000 2.275 245 L HA -0.153 4.185 4.340 -0.003 0.000 0.215 245 L C 1.908 178.622 176.870 -0.259 0.000 1.119 245 L CA 0.784 55.461 54.840 -0.271 0.000 0.790 245 L CB -0.309 41.597 42.059 -0.255 0.000 0.919 245 L HN 0.298 nan 8.230 nan 0.000 0.443 246 L N -1.636 119.438 121.223 -0.249 0.000 2.611 246 L HA 0.063 4.402 4.340 -0.003 0.000 0.229 246 L C 1.593 178.378 176.870 -0.142 0.000 1.137 246 L CA 0.006 54.734 54.840 -0.187 0.000 0.901 246 L CB 0.112 42.083 42.059 -0.147 0.000 1.098 246 L HN 0.070 nan 8.230 nan 0.000 0.456 247 S N -0.880 114.715 115.700 -0.175 0.000 2.526 247 S HA 0.213 4.681 4.470 -0.003 0.000 0.220 247 S C 1.669 176.187 174.600 -0.137 0.000 1.017 247 S CA -0.264 57.913 58.200 -0.039 0.000 0.930 247 S CB 0.444 63.669 63.200 0.041 0.000 0.856 247 S HN 0.271 nan 8.310 nan 0.000 0.497 248 L N 2.122 123.159 121.223 -0.309 0.000 2.291 248 L HA -0.050 4.289 4.340 -0.003 0.000 0.214 248 L C 2.557 179.357 176.870 -0.116 0.000 1.120 248 L CA 1.217 55.903 54.840 -0.258 0.000 0.799 248 L CB -0.635 41.251 42.059 -0.289 0.000 0.925 248 L HN 0.424 nan 8.230 nan 0.000 0.446 249 S N -1.624 113.956 115.700 -0.200 0.000 2.387 249 S HA -0.195 4.273 4.470 -0.003 0.000 0.226 249 S C 1.724 176.188 174.600 -0.226 0.000 1.026 249 S CA 0.796 58.864 58.200 -0.220 0.000 0.972 249 S CB -0.582 62.437 63.200 -0.302 0.000 0.814 249 S HN 0.489 nan 8.310 nan 0.000 0.477 250 H N 1.923 120.836 119.070 -0.261 0.000 2.387 250 H HA 0.326 4.880 4.556 -0.003 0.000 0.299 250 H C 0.955 176.064 175.328 -0.364 0.000 1.090 250 H CA 1.020 56.770 56.048 -0.495 0.000 1.332 250 H CB 0.018 29.038 29.762 -1.236 0.000 1.386 250 H HN 0.596 nan 8.280 nan 0.000 0.516 251 A N 0.140 122.954 122.820 -0.010 0.000 3.156 251 A HA 0.201 4.520 4.320 -0.003 0.000 0.311 251 A C -2.075 175.634 177.584 0.208 0.000 1.129 251 A CA -0.991 51.112 52.037 0.109 0.000 0.809 251 A CB 0.578 19.666 19.000 0.147 0.000 1.257 251 A HN 0.030 nan 8.150 nan 0.000 0.491 252 P HA -0.099 nan 4.420 nan 0.000 0.226 252 P C 1.110 178.479 177.300 0.115 0.000 1.153 252 P CA 0.841 64.008 63.100 0.111 0.000 0.777 252 P CB 0.396 32.112 31.700 0.027 0.000 0.794 253 R N 0.366 120.916 120.500 0.083 0.000 2.066 253 R HA -0.021 4.318 4.340 -0.003 0.000 0.224 253 R C 1.925 178.281 176.300 0.094 0.000 1.122 253 R CA 1.502 57.643 56.100 0.068 0.000 0.974 253 R CB -1.243 29.076 30.300 0.031 0.000 0.871 253 R HN 0.164 nan 8.270 nan 0.000 0.435 254 D N -0.253 120.175 120.400 0.047 0.000 2.144 254 D HA -0.099 4.539 4.640 -0.003 0.000 0.200 254 D C 1.242 177.504 176.300 -0.063 0.000 0.978 254 D CA 1.016 54.989 54.000 -0.046 0.000 0.833 254 D CB -0.099 40.619 40.800 -0.137 0.000 0.961 254 D HN 0.066 nan 8.370 nan 0.000 0.470 255 F N -0.170 119.823 119.950 0.072 0.000 2.206 255 F HA -0.014 4.512 4.527 -0.003 0.000 0.298 255 F C 2.281 178.104 175.800 0.037 0.000 1.090 255 F CA 0.874 58.899 58.000 0.041 0.000 1.323 255 F CB -0.548 38.456 39.000 0.006 0.000 1.028 255 F HN 0.066 nan 8.300 nan 0.000 0.492 256 H N 0.344 119.510 119.070 0.161 0.000 2.422 256 H HA -0.161 4.393 4.556 -0.003 0.000 0.298 256 H C 2.323 177.691 175.328 0.067 0.000 1.098 256 H CA 2.038 58.141 56.048 0.092 0.000 1.315 256 H CB -0.040 29.761 29.762 0.065 0.000 1.382 256 H HN 0.163 nan 8.280 nan 0.000 0.523 257 K N -0.031 120.419 120.400 0.084 0.000 2.057 257 K HA -0.097 4.222 4.320 -0.003 0.000 0.207 257 K C 1.851 178.439 176.600 -0.021 0.000 1.049 257 K CA 1.531 57.824 56.287 0.010 0.000 0.931 257 K CB -0.026 32.483 32.500 0.016 0.000 0.714 257 K HN 0.356 nan 8.250 nan 0.000 0.440 258 L N 0.506 121.740 121.223 0.017 0.000 2.341 258 L HA -0.006 4.332 4.340 -0.003 0.000 0.214 258 L C 1.958 178.868 176.870 0.067 0.000 1.115 258 L CA 0.316 55.182 54.840 0.043 0.000 0.820 258 L CB 0.080 42.186 42.059 0.078 0.000 0.944 258 L HN 0.174 nan 8.230 nan 0.000 0.452 259 L N -0.882 120.371 121.223 0.049 0.000 2.354 259 L HA -0.023 4.316 4.340 -0.003 0.000 0.212 259 L C 2.268 179.172 176.870 0.057 0.000 1.091 259 L CA 0.434 55.321 54.840 0.077 0.000 0.828 259 L CB -0.103 41.968 42.059 0.019 0.000 0.973 259 L HN 0.107 nan 8.230 nan 0.000 0.461 260 K N 0.618 120.958 120.400 -0.101 0.000 2.442 260 K HA -0.118 4.200 4.320 -0.003 0.000 0.198 260 K C 1.890 178.440 176.600 -0.084 0.000 1.042 260 K CA 0.730 56.931 56.287 -0.143 0.000 0.958 260 K CB 0.212 32.524 32.500 -0.313 0.000 0.766 260 K HN 0.140 nan 8.250 nan 0.000 0.474 261 K N 0.691 121.072 120.400 -0.031 0.000 2.097 261 K HA -0.142 4.176 4.320 -0.003 0.000 0.206 261 K C 0.370 176.973 176.600 0.005 0.000 1.049 261 K CA 1.353 57.633 56.287 -0.011 0.000 0.933 261 K CB -0.004 32.507 32.500 0.018 0.000 0.717 261 K HN 0.104 nan 8.250 nan 0.000 0.442 262 K N -1.178 119.265 120.400 0.072 0.000 1.979 262 K HA -0.367 3.951 4.320 -0.003 0.000 0.143 262 K C 1.230 177.912 176.600 0.137 0.000 1.185 262 K CA 1.964 58.339 56.287 0.145 0.000 0.336 262 K CB -1.111 31.325 32.500 -0.105 0.000 0.680 262 K HN 0.115 nan 8.250 nan 0.000 0.783 263 Q N 0.459 120.318 119.800 0.098 0.000 2.291 263 Q HA -0.054 4.284 4.340 -0.003 0.000 0.206 263 Q C 2.029 178.060 176.000 0.052 0.000 0.976 263 Q CA 1.372 57.224 55.803 0.082 0.000 0.875 263 Q CB -0.068 28.707 28.738 0.062 0.000 0.927 263 Q HN 0.536 nan 8.270 nan 0.000 0.450 264 A N 0.277 123.117 122.820 0.034 0.000 2.172 264 A HA -0.044 4.274 4.320 -0.003 0.000 0.216 264 A C 0.836 178.441 177.584 0.036 0.000 1.154 264 A CA 0.248 52.299 52.037 0.023 0.000 0.701 264 A CB -0.333 18.670 19.000 0.004 0.000 0.789 264 A HN 0.282 nan 8.150 nan 0.000 0.465 265 M N 1.822 121.456 119.600 0.056 0.000 2.252 265 M HA 0.111 4.589 4.480 -0.003 0.000 0.348 265 M C 0.969 177.302 176.300 0.055 0.000 1.334 265 M CA 0.193 55.531 55.300 0.064 0.000 1.071 265 M CB 0.278 32.934 32.600 0.093 0.000 1.763 265 M HN 0.453 nan 8.290 nan 0.000 0.452 266 T N 0.012 114.597 114.554 0.052 0.000 2.770 266 T HA 0.341 4.689 4.350 -0.003 0.000 0.281 266 T C 1.005 175.736 174.700 0.051 0.000 0.981 266 T CA -0.851 61.276 62.100 0.046 0.000 0.955 266 T CB 0.713 69.606 68.868 0.042 0.000 1.060 266 T HN 0.670 nan 8.240 nan 0.000 0.531 267 L N -0.316 120.931 121.223 0.040 0.000 2.376 267 L HA 0.108 4.446 4.340 -0.003 0.000 0.219 267 L C 2.750 179.643 176.870 0.039 0.000 1.133 267 L CA 1.165 56.026 54.840 0.034 0.000 0.816 267 L CB -0.329 41.742 42.059 0.021 0.000 0.933 267 L HN 0.812 nan 8.230 nan 0.000 0.449 268 E N -0.702 119.531 120.200 0.056 0.000 2.460 268 E HA -0.092 4.256 4.350 -0.003 0.000 0.200 268 E C 1.090 177.787 176.600 0.162 0.000 1.011 268 E CA -0.121 56.323 56.400 0.073 0.000 0.912 268 E CB 0.441 30.184 29.700 0.072 0.000 0.953 268 E HN 0.373 nan 8.360 nan 0.000 0.494 269 D N 0.928 121.410 120.400 0.137 0.000 2.117 269 D HA -0.148 4.491 4.640 -0.003 0.000 0.197 269 D C 2.112 178.510 176.300 0.163 0.000 0.987 269 D CA 1.227 55.316 54.000 0.149 0.000 0.829 269 D CB 0.064 40.921 40.800 0.094 0.000 0.961 269 D HN 0.392 nan 8.370 nan 0.000 0.460 270 I N -1.364 119.279 120.570 0.122 0.000 2.617 270 I HA -0.074 4.094 4.170 -0.003 0.000 0.256 270 I C 1.910 178.091 176.117 0.108 0.000 1.167 270 I CA 0.821 62.194 61.300 0.122 0.000 1.469 270 I CB -0.065 37.988 38.000 0.088 0.000 1.098 270 I HN -0.251 nan 8.210 nan 0.000 0.436 271 K N 0.400 120.837 120.400 0.062 0.000 2.148 271 K HA -0.132 4.186 4.320 -0.003 0.000 0.204 271 K C 1.910 178.491 176.600 -0.031 0.000 1.050 271 K CA 1.617 57.901 56.287 -0.006 0.000 0.942 271 K CB -0.322 32.134 32.500 -0.073 0.000 0.724 271 K HN 0.502 nan 8.250 nan 0.000 0.446 272 H N -0.342 118.752 119.070 0.039 0.000 2.423 272 H HA -0.063 4.491 4.556 -0.003 0.000 0.297 272 H C 1.939 177.293 175.328 0.044 0.000 1.075 272 H CA 1.085 57.144 56.048 0.019 0.000 1.342 272 H CB 0.284 30.046 29.762 -0.000 0.000 1.395 272 H HN -0.089 nan 8.280 nan 0.000 0.530 273 V N 0.280 120.333 119.914 0.232 0.000 2.323 273 V HA -0.223 3.895 4.120 -0.003 0.000 0.244 273 V C 2.052 178.338 176.094 0.320 0.000 1.041 273 V CA 1.621 64.109 62.300 0.313 0.000 1.025 273 V CB -0.457 31.571 31.823 0.341 0.000 0.656 273 V HN 0.449 nan 8.190 nan 0.000 0.451 274 Q N -0.054 119.895 119.800 0.248 0.000 2.170 274 Q HA -0.162 4.176 4.340 -0.003 0.000 0.203 274 Q C 2.370 178.463 176.000 0.155 0.000 0.976 274 Q CA 1.704 57.651 55.803 0.240 0.000 0.858 274 Q CB -0.342 28.478 28.738 0.137 0.000 0.907 274 Q HN 0.693 nan 8.270 nan 0.000 0.433 275 A N 0.439 123.306 122.820 0.079 0.000 1.929 275 A HA -0.084 4.234 4.320 -0.003 0.000 0.216 275 A C 1.972 179.555 177.584 -0.001 0.000 1.176 275 A CA 0.736 52.781 52.037 0.012 0.000 0.628 275 A CB -0.394 18.576 19.000 -0.049 0.000 0.816 275 A HN 0.272 nan 8.150 nan 0.000 0.444 276 L N -0.507 120.735 121.223 0.032 0.000 2.156 276 L HA -0.113 4.226 4.340 -0.003 0.000 0.208 276 L C 2.392 179.356 176.870 0.156 0.000 1.095 276 L CA 0.692 55.516 54.840 -0.027 0.000 0.770 276 L CB -0.255 41.709 42.059 -0.158 0.000 0.914 276 L HN 0.243 nan 8.230 nan 0.000 0.439 277 V N -0.245 119.826 119.914 0.262 0.000 2.453 277 V HA -0.197 3.921 4.120 -0.003 0.000 0.247 277 V C 2.645 178.803 176.094 0.107 0.000 1.048 277 V CA 1.570 63.991 62.300 0.201 0.000 1.049 277 V CB -0.658 31.201 31.823 0.062 0.000 0.672 277 V HN 0.456 nan 8.190 nan 0.000 0.457 278 A N -0.953 121.913 122.820 0.076 0.000 2.015 278 A HA -0.246 4.073 4.320 -0.003 0.000 0.219 278 A C 2.236 179.802 177.584 -0.030 0.000 1.163 278 A CA 1.781 53.836 52.037 0.030 0.000 0.646 278 A CB -0.390 18.626 19.000 0.026 0.000 0.806 278 A HN 0.571 nan 8.150 nan 0.000 0.448 279 Q N -1.625 118.110 119.800 -0.109 0.000 2.049 279 Q HA -0.144 4.195 4.340 -0.003 0.000 0.198 279 Q C 0.972 176.811 176.000 -0.267 0.000 0.971 279 Q CA 1.389 57.037 55.803 -0.258 0.000 0.833 279 Q CB -0.091 28.366 28.738 -0.469 0.000 0.896 279 Q HN 0.742 nan 8.270 nan 0.000 0.434 280 Y N 0.709 120.988 120.300 -0.034 0.000 2.490 280 Y HA 0.104 4.652 4.550 -0.003 0.000 0.281 280 Y C -0.206 175.667 175.900 -0.045 0.000 1.174 280 Y CA 0.082 58.113 58.100 -0.115 0.000 1.295 280 Y CB 0.078 38.501 38.460 -0.061 0.000 1.062 280 Y HN 0.164 nan 8.280 nan 0.000 0.522 281 D N 0.204 120.662 120.400 0.097 0.000 2.803 281 D HA -0.171 4.467 4.640 -0.003 0.000 0.233 281 D C 1.410 177.758 176.300 0.080 0.000 1.182 281 D CA 0.811 54.853 54.000 0.070 0.000 0.726 281 D CB -0.841 39.987 40.800 0.047 0.000 0.987 281 D HN 0.545 nan 8.370 nan 0.000 0.412 282 G N -0.417 108.424 108.800 0.068 0.000 2.448 282 G HA2 -0.097 3.861 3.960 -0.003 0.000 0.218 282 G HA3 -0.097 3.861 3.960 -0.003 0.000 0.218 282 G C 1.757 176.641 174.900 -0.027 0.000 1.135 282 G CA 0.744 45.846 45.100 0.004 0.000 0.784 282 G HN 0.431 nan 8.290 nan 0.000 0.543 283 V N 1.462 121.374 119.914 -0.003 0.000 2.343 283 V HA -0.056 4.063 4.120 -0.003 0.000 0.247 283 V C 3.040 179.146 176.094 0.021 0.000 1.051 283 V CA 1.952 64.262 62.300 0.017 0.000 1.036 283 V CB -1.134 30.718 31.823 0.049 0.000 0.654 283 V HN 0.378 nan 8.190 nan 0.000 0.451 284 G N -0.535 108.282 108.800 0.027 0.000 2.421 284 G HA2 -0.041 3.917 3.960 -0.003 0.000 0.217 284 G HA3 -0.041 3.917 3.960 -0.003 0.000 0.217 284 G C 1.682 176.599 174.900 0.028 0.000 1.143 284 G CA 0.844 45.961 45.100 0.030 0.000 0.784 284 G HN 0.613 nan 8.290 nan 0.000 0.541 285 A N 0.859 123.694 122.820 0.026 0.000 2.014 285 A HA 0.444 4.762 4.320 -0.003 0.000 0.218 285 A C 2.637 180.221 177.584 -0.000 0.000 1.163 285 A CA 1.851 53.900 52.037 0.019 0.000 0.652 285 A CB -0.376 18.638 19.000 0.024 0.000 0.808 285 A HN 0.600 nan 8.150 nan 0.000 0.449 286 A N -0.440 122.371 122.820 -0.014 0.000 2.021 286 A HA 0.048 4.366 4.320 -0.003 0.000 0.216 286 A C 2.004 179.597 177.584 0.014 0.000 1.163 286 A CA 1.238 53.262 52.037 -0.021 0.000 0.676 286 A CB -0.232 18.740 19.000 -0.047 0.000 0.818 286 A HN 0.453 nan 8.150 nan 0.000 0.453 287 K N -0.439 119.975 120.400 0.023 0.000 2.211 287 K HA -0.088 4.230 4.320 -0.003 0.000 0.203 287 K C 2.130 178.757 176.600 0.045 0.000 1.050 287 K CA 0.930 57.237 56.287 0.035 0.000 0.945 287 K CB -0.025 32.494 32.500 0.032 0.000 0.732 287 K HN 0.401 nan 8.250 nan 0.000 0.451 288 Q N 0.712 120.537 119.800 0.043 0.000 2.046 288 Q HA -0.105 4.234 4.340 -0.003 0.000 0.200 288 Q C 2.214 178.260 176.000 0.078 0.000 0.975 288 Q CA 1.200 57.033 55.803 0.050 0.000 0.836 288 Q CB -0.176 28.586 28.738 0.041 0.000 0.896 288 Q HN 0.358 nan 8.270 nan 0.000 0.428 289 L N 0.104 121.380 121.223 0.087 0.000 2.046 289 L HA -0.178 4.160 4.340 -0.003 0.000 0.208 289 L C 2.406 179.406 176.870 0.217 0.000 1.077 289 L CA 1.015 55.951 54.840 0.160 0.000 0.747 289 L CB -0.497 41.630 42.059 0.113 0.000 0.896 289 L HN 0.149 nan 8.230 nan 0.000 0.432 290 A N -0.635 122.260 122.820 0.125 0.000 1.883 290 A HA -0.315 4.004 4.320 -0.003 0.000 0.217 290 A C 2.175 179.843 177.584 0.141 0.000 1.186 290 A CA 1.993 54.100 52.037 0.117 0.000 0.624 290 A CB -0.598 18.442 19.000 0.066 0.000 0.822 290 A HN 0.463 nan 8.150 nan 0.000 0.444 291 Q N -0.666 119.197 119.800 0.106 0.000 2.167 291 Q HA -0.198 4.140 4.340 -0.003 0.000 0.202 291 Q C 1.334 177.386 176.000 0.085 0.000 0.970 291 Q CA 1.692 57.545 55.803 0.085 0.000 0.855 291 Q CB -0.110 28.664 28.738 0.060 0.000 0.911 291 Q HN 0.628 nan 8.270 nan 0.000 0.438 292 D N -0.872 119.589 120.400 0.102 0.000 2.097 292 D HA -0.174 4.465 4.640 -0.003 0.000 0.195 292 D C 1.320 177.618 176.300 -0.004 0.000 0.989 292 D CA 1.266 55.292 54.000 0.043 0.000 0.827 292 D CB -0.221 40.606 40.800 0.045 0.000 0.966 292 D HN 0.356 nan 8.370 nan 0.000 0.456 293 Y N 0.667 120.983 120.300 0.025 0.000 2.314 293 Y HA -0.078 4.470 4.550 -0.003 0.000 0.293 293 Y C 2.605 178.516 175.900 0.018 0.000 1.129 293 Y CA 1.074 59.187 58.100 0.022 0.000 1.201 293 Y CB -0.441 38.035 38.460 0.027 0.000 0.999 293 Y HN -0.065 nan 8.280 nan 0.000 0.541 294 T N -0.380 114.271 114.554 0.162 0.000 2.746 294 T HA -0.176 4.173 4.350 -0.003 0.000 0.267 294 T C 1.320 176.060 174.700 0.066 0.000 1.039 294 T CA 1.676 63.836 62.100 0.101 0.000 1.142 294 T CB -0.300 68.622 68.868 0.090 0.000 0.866 294 T HN 0.304 nan 8.240 nan 0.000 0.444 295 D N 0.684 121.111 120.400 0.045 0.000 2.097 295 D HA -0.057 4.581 4.640 -0.003 0.000 0.197 295 D C 2.365 178.666 176.300 0.003 0.000 0.984 295 D CA 0.919 54.932 54.000 0.021 0.000 0.826 295 D CB -0.271 40.534 40.800 0.007 0.000 0.973 295 D HN 0.123 nan 8.370 nan 0.000 0.460 296 R N 1.338 121.819 120.500 -0.031 0.000 2.091 296 R HA -0.090 4.248 4.340 -0.003 0.000 0.238 296 R C 1.994 178.290 176.300 -0.006 0.000 1.136 296 R CA 1.822 57.888 56.100 -0.057 0.000 0.959 296 R CB -0.803 29.398 30.300 -0.164 0.000 0.856 296 R HN 0.096 nan 8.270 nan 0.000 0.437 297 A N 0.250 123.086 122.820 0.026 0.000 1.877 297 A HA -0.093 4.225 4.320 -0.003 0.000 0.216 297 A C 2.288 179.908 177.584 0.059 0.000 1.186 297 A CA 1.558 53.623 52.037 0.046 0.000 0.620 297 A CB -0.614 18.417 19.000 0.052 0.000 0.822 297 A HN 0.365 nan 8.150 nan 0.000 0.443 298 L N -0.716 120.541 121.223 0.057 0.000 2.217 298 L HA -0.116 4.222 4.340 -0.003 0.000 0.211 298 L C 2.662 179.564 176.870 0.053 0.000 1.107 298 L CA 1.480 56.358 54.840 0.064 0.000 0.783 298 L CB -0.613 41.482 42.059 0.060 0.000 0.919 298 L HN 0.361 nan 8.230 nan 0.000 0.442 299 T N 0.122 114.698 114.554 0.036 0.000 2.777 299 T HA -0.113 4.236 4.350 -0.003 0.000 0.266 299 T C 1.956 176.676 174.700 0.035 0.000 1.040 299 T CA 1.074 63.191 62.100 0.027 0.000 1.141 299 T CB -0.164 68.709 68.868 0.008 0.000 0.868 299 T HN 0.175 nan 8.240 nan 0.000 0.444 300 L N 0.300 121.546 121.223 0.038 0.000 2.093 300 L HA 0.008 4.347 4.340 -0.003 0.000 0.208 300 L C 2.371 179.288 176.870 0.078 0.000 1.085 300 L CA 1.074 55.943 54.840 0.048 0.000 0.755 300 L CB -0.557 41.530 42.059 0.046 0.000 0.904 300 L HN 0.250 nan 8.230 nan 0.000 0.435 301 I N -0.703 119.925 120.570 0.097 0.000 2.361 301 I HA -0.298 3.870 4.170 -0.003 0.000 0.251 301 I C 2.476 178.650 176.117 0.094 0.000 1.133 301 I CA 1.171 62.543 61.300 0.120 0.000 1.413 301 I CB -0.239 37.838 38.000 0.129 0.000 1.073 301 I HN 0.322 nan 8.210 nan 0.000 0.424 302 Q N 0.232 120.075 119.800 0.071 0.000 2.291 302 Q HA -0.223 4.115 4.340 -0.003 0.000 0.206 302 Q C 2.015 178.046 176.000 0.052 0.000 0.976 302 Q CA 1.074 56.912 55.803 0.058 0.000 0.875 302 Q CB -0.014 28.751 28.738 0.044 0.000 0.927 302 Q HN 0.584 nan 8.270 nan 0.000 0.450 303 Q N -0.177 119.652 119.800 0.048 0.000 2.435 303 Q HA 0.031 4.370 4.340 -0.003 0.000 0.207 303 Q C 0.083 176.103 176.000 0.033 0.000 0.956 303 Q CA 0.119 55.943 55.803 0.035 0.000 0.917 303 Q CB 0.196 28.949 28.738 0.025 0.000 0.997 303 Q HN 0.337 nan 8.270 nan 0.000 0.497 304 L N 1.670 122.926 121.223 0.054 0.000 2.464 304 L HA 0.160 4.498 4.340 -0.003 0.000 0.264 304 L C -2.021 174.891 176.870 0.071 0.000 1.199 304 L CA -2.080 52.784 54.840 0.039 0.000 0.818 304 L CB -0.121 41.995 42.059 0.096 0.000 1.102 304 L HN -0.152 nan 8.230 nan 0.000 0.473 305 P HA -0.043 nan 4.420 nan 0.000 0.264 305 P C -0.457 176.954 177.300 0.185 0.000 1.183 305 P CA -0.103 63.076 63.100 0.132 0.000 0.763 305 P CB 0.331 32.139 31.700 0.180 0.000 0.807 306 V N 3.654 123.636 119.914 0.113 0.000 2.720 306 V HA 0.344 4.462 4.120 -0.003 0.000 0.307 306 V C 1.166 177.307 176.094 0.079 0.000 1.071 306 V CA 2.157 64.507 62.300 0.085 0.000 1.199 306 V CB -0.276 31.580 31.823 0.054 0.000 0.900 306 V HN 1.043 nan 8.190 nan 0.000 0.494 307 G N 3.390 112.219 108.800 0.048 0.000 2.340 307 G HA2 0.094 4.053 3.960 -0.003 0.000 0.282 307 G HA3 0.094 4.053 3.960 -0.003 0.000 0.282 307 G C 0.598 175.480 174.900 -0.030 0.000 1.312 307 G CA 0.273 45.376 45.100 0.005 0.000 0.942 307 G HN 1.075 nan 8.290 nan 0.000 0.495 308 S N -0.242 115.417 115.700 -0.068 0.000 2.370 308 S HA 0.041 4.509 4.470 -0.003 0.000 0.226 308 S C 2.657 177.187 174.600 -0.116 0.000 1.033 308 S CA 2.505 60.660 58.200 -0.075 0.000 1.011 308 S CB -0.740 62.412 63.200 -0.079 0.000 0.852 308 S HN 2.102 nan 8.310 nan 0.000 0.457 309 A N 1.535 124.196 122.820 -0.265 0.000 1.877 309 A HA -0.153 4.165 4.320 -0.003 0.000 0.216 309 A C 2.381 179.846 177.584 -0.199 0.000 1.186 309 A CA 1.673 53.471 52.037 -0.398 0.000 0.620 309 A CB -1.002 17.361 19.000 -1.062 0.000 0.822 309 A HN 0.655 nan 8.150 nan 0.000 0.443 310 Q N -1.169 118.593 119.800 -0.062 0.000 2.084 310 Q HA -0.278 4.060 4.340 -0.003 0.000 0.202 310 Q C 2.282 178.304 176.000 0.037 0.000 0.978 310 Q CA 1.967 57.800 55.803 0.050 0.000 0.844 310 Q CB -0.133 28.672 28.738 0.112 0.000 0.898 310 Q HN 0.704 nan 8.270 nan 0.000 0.426 311 Q N 0.032 119.847 119.800 0.025 0.000 2.002 311 Q HA -0.142 4.196 4.340 -0.003 0.000 0.204 311 Q C 2.121 178.175 176.000 0.089 0.000 0.988 311 Q CA 2.524 58.354 55.803 0.045 0.000 0.843 311 Q CB -0.262 28.491 28.738 0.025 0.000 0.908 311 Q HN 0.283 nan 8.270 nan 0.000 0.420 312 S N -0.123 115.639 115.700 0.103 0.000 2.382 312 S HA -0.104 4.365 4.470 -0.003 0.000 0.228 312 S C 1.830 176.523 174.600 0.156 0.000 1.027 312 S CA 1.027 59.377 58.200 0.250 0.000 0.991 312 S CB -0.276 63.073 63.200 0.248 0.000 0.823 312 S HN 0.306 nan 8.310 nan 0.000 0.469 313 L N 1.032 122.275 121.223 0.034 0.000 2.093 313 L HA -0.101 4.237 4.340 -0.003 0.000 0.208 313 L C 2.632 179.577 176.870 0.125 0.000 1.085 313 L CA 1.185 56.046 54.840 0.036 0.000 0.755 313 L CB -0.387 41.661 42.059 -0.018 0.000 0.904 313 L HN 0.327 nan 8.230 nan 0.000 0.435 314 E N -0.377 119.895 120.200 0.119 0.000 2.028 314 E HA -0.256 4.093 4.350 -0.003 0.000 0.191 314 E C 2.250 178.938 176.600 0.146 0.000 0.988 314 E CA 1.124 57.599 56.400 0.125 0.000 0.799 314 E CB 0.016 29.773 29.700 0.095 0.000 0.755 314 E HN 0.459 nan 8.360 nan 0.000 0.447 315 Q N 0.240 120.148 119.800 0.181 0.000 2.077 315 Q HA -0.224 4.114 4.340 -0.003 0.000 0.206 315 Q C 2.282 178.459 176.000 0.296 0.000 0.989 315 Q CA 1.367 57.307 55.803 0.227 0.000 0.853 315 Q CB -0.156 28.732 28.738 0.250 0.000 0.907 315 Q HN 0.182 nan 8.270 nan 0.000 0.418 316 L N 0.138 121.532 121.223 0.284 0.000 2.017 316 L HA -0.185 4.154 4.340 -0.003 0.000 0.208 316 L C 2.105 179.046 176.870 0.118 0.000 1.073 316 L CA 2.100 56.969 54.840 0.048 0.000 0.745 316 L CB -0.848 40.961 42.059 -0.417 0.000 0.894 316 L HN 0.185 nan 8.230 nan 0.000 0.432 317 T N -0.667 114.000 114.554 0.188 0.000 2.788 317 T HA -0.176 4.173 4.350 -0.003 0.000 0.268 317 T C 2.012 176.808 174.700 0.159 0.000 1.044 317 T CA 1.539 63.776 62.100 0.227 0.000 1.139 317 T CB -0.241 68.760 68.868 0.220 0.000 0.867 317 T HN 0.343 nan 8.240 nan 0.000 0.454 318 R N 0.268 120.850 120.500 0.136 0.000 2.075 318 R HA 0.127 4.465 4.340 -0.003 0.000 0.232 318 R C 2.469 178.831 176.300 0.103 0.000 1.126 318 R CA 0.850 57.014 56.100 0.107 0.000 0.963 318 R CB -0.553 29.801 30.300 0.090 0.000 0.858 318 R HN 0.283 nan 8.270 nan 0.000 0.435 319 L N 0.803 122.095 121.223 0.115 0.000 2.083 319 L HA -0.170 4.168 4.340 -0.003 0.000 0.209 319 L C 2.109 179.046 176.870 0.112 0.000 1.083 319 L CA 1.162 56.062 54.840 0.099 0.000 0.752 319 L CB -0.048 42.078 42.059 0.112 0.000 0.899 319 L HN 0.230 nan 8.230 nan 0.000 0.433 320 L N -1.340 119.973 121.223 0.150 0.000 2.179 320 L HA -0.128 4.210 4.340 -0.003 0.000 0.208 320 L C 1.956 178.940 176.870 0.190 0.000 1.096 320 L CA 1.073 56.042 54.840 0.216 0.000 0.779 320 L CB -0.117 42.107 42.059 0.275 0.000 0.922 320 L HN 0.347 nan 8.230 nan 0.000 0.443 321 L N -1.933 119.374 121.223 0.139 0.000 2.653 321 L HA 0.120 4.458 4.340 -0.003 0.000 0.230 321 L C 2.168 179.082 176.870 0.073 0.000 1.055 321 L CA -0.108 54.795 54.840 0.105 0.000 0.880 321 L CB -0.049 42.073 42.059 0.105 0.000 1.195 321 L HN 0.018 nan 8.230 nan 0.000 0.492 322 R N 0.443 120.986 120.500 0.071 0.000 2.300 322 R HA 0.248 4.586 4.340 -0.003 0.000 0.199 322 R C 0.400 176.727 176.300 0.045 0.000 0.920 322 R CA 0.222 56.354 56.100 0.054 0.000 1.046 322 R CB 0.410 30.741 30.300 0.053 0.000 0.984 322 R HN 0.314 nan 8.270 nan 0.000 0.493 323 R N 0.000 120.530 120.500 0.050 0.000 2.786 323 R HA 0.000 4.338 4.340 -0.003 0.000 0.208 323 R CA 0.000 56.124 56.100 0.040 0.000 0.921 323 R CB 0.000 30.323 30.300 0.038 0.000 0.687 323 R HN 0.000 nan 8.270 nan 0.000 0.535