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 3ee2_1_A DATA FIRST_RESID 2 DATA SEQUENCE PNYKLTYFNM RGRAEIIRYI FAYLDIQYED HRIEQADWPE IKSTLPFGKI DATA SEQUENCE PILEVDGLTL HQSLAIARYL TKNTDLAGNT EMEQCHVDAI VDTLDDFMSC DATA SEQUENCE FPWAEKKQDV KEQMFNELLT YNAPHLMQDL DTYLGGREWL IGNSVTWADF DATA SEQUENCE YWEICSTTLL VFKPDLLDNH PRLVTLRKKV QAIPAIANWI KRRPQTKL 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 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.021 177.300 -0.465 0.000 1.155 2 P CA 0.000 62.897 63.100 -0.339 0.000 0.800 2 P CB 0.000 31.440 31.700 -0.434 0.000 0.726 3 N N -0.532 117.946 118.700 -0.371 0.000 2.422 3 N HA 0.480 5.221 4.740 0.001 0.000 0.266 3 N C -1.328 174.020 175.510 -0.270 0.000 1.007 3 N CA -0.048 52.863 53.050 -0.232 0.000 0.941 3 N CB 0.364 38.781 38.487 -0.116 0.000 1.115 3 N HN 0.246 nan 8.380 nan 0.000 0.492 4 Y N 1.306 121.619 120.300 0.021 0.000 2.409 4 Y HA 0.391 4.942 4.550 0.001 0.000 0.343 4 Y C 0.025 175.965 175.900 0.066 0.000 0.973 4 Y CA -0.930 57.204 58.100 0.057 0.000 1.064 4 Y CB 1.839 40.296 38.460 -0.006 0.000 1.207 4 Y HN 0.223 nan 8.280 nan 0.000 0.452 5 K N 4.184 124.752 120.400 0.281 0.000 2.613 5 K HA 0.440 4.761 4.320 0.001 0.000 0.248 5 K C -2.107 174.653 176.600 0.267 0.000 0.959 5 K CA -0.809 55.612 56.287 0.222 0.000 0.855 5 K CB 1.272 33.845 32.500 0.121 0.000 1.143 5 K HN 0.656 nan 8.250 nan 0.000 0.437 6 L N 3.368 124.790 121.223 0.333 0.000 2.289 6 L HA 0.476 4.816 4.340 0.001 0.000 0.285 6 L C -1.054 175.994 176.870 0.297 0.000 1.049 6 L CA 0.486 55.513 54.840 0.311 0.000 0.804 6 L CB 1.764 44.039 42.059 0.360 0.000 1.195 6 L HN 0.586 nan 8.230 nan 0.000 0.428 7 T N 5.167 119.869 114.554 0.247 0.000 2.809 7 T HA 0.565 4.915 4.350 0.001 0.000 0.284 7 T C -1.514 173.292 174.700 0.176 0.000 0.992 7 T CA -0.176 62.062 62.100 0.231 0.000 0.957 7 T CB 0.757 69.782 68.868 0.263 0.000 0.942 7 T HN 0.532 nan 8.240 nan 0.000 0.439 8 Y N 1.696 121.929 120.300 -0.112 0.000 2.788 8 Y HA 0.564 5.115 4.550 0.001 0.000 0.335 8 Y C -1.408 174.312 175.900 -0.300 0.000 1.287 8 Y CA -2.233 55.720 58.100 -0.244 0.000 1.068 8 Y CB 0.839 39.258 38.460 -0.069 0.000 1.340 8 Y HN 0.602 nan 8.280 nan 0.000 0.449 9 F N 1.364 120.827 119.950 -0.811 0.000 2.426 9 F HA 0.145 4.672 4.527 0.001 0.000 0.309 9 F C 0.914 176.574 175.800 -0.234 0.000 1.246 9 F CA -0.080 57.587 58.000 -0.554 0.000 1.229 9 F CB 0.269 38.835 39.000 -0.724 0.000 1.255 9 F HN 0.438 nan 8.300 nan 0.000 0.558 10 N N 2.296 121.041 118.700 0.075 0.000 2.739 10 N HA 0.243 4.983 4.740 0.001 0.000 0.266 10 N C -1.335 174.222 175.510 0.079 0.000 1.168 10 N CA 0.362 53.460 53.050 0.080 0.000 1.055 10 N CB -0.314 38.201 38.487 0.047 0.000 1.393 10 N HN 0.487 nan 8.380 nan 0.000 0.514 11 M N 0.962 120.656 119.600 0.156 0.000 2.562 11 M HA 0.194 4.675 4.480 0.001 0.000 0.281 11 M C 0.687 177.151 176.300 0.274 0.000 1.195 11 M CA -0.707 54.687 55.300 0.157 0.000 0.888 11 M CB 2.044 34.715 32.600 0.117 0.000 1.731 11 M HN 0.222 nan 8.290 nan 0.000 0.493 12 R N 0.794 121.407 120.500 0.189 0.000 2.070 12 R HA 0.126 4.467 4.340 0.001 0.000 0.227 12 R C 1.243 177.642 176.300 0.165 0.000 1.147 12 R CA 1.593 57.802 56.100 0.181 0.000 0.924 12 R CB -0.547 29.816 30.300 0.104 0.000 0.827 12 R HN 1.012 nan 8.270 nan 0.000 0.431 13 G N 0.862 109.724 108.800 0.104 0.000 2.627 13 G HA2 -0.393 3.567 3.960 0.001 0.000 0.312 13 G HA3 -0.393 3.567 3.960 0.001 0.000 0.312 13 G C 0.493 175.347 174.900 -0.076 0.000 1.299 13 G CA 0.816 45.960 45.100 0.072 0.000 0.989 13 G HN 0.412 nan 8.290 nan 0.000 0.547 14 R N 0.788 121.169 120.500 -0.198 0.000 2.297 14 R HA 0.320 4.660 4.340 0.001 0.000 0.197 14 R C 2.667 178.678 176.300 -0.482 0.000 0.943 14 R CA 0.987 56.923 56.100 -0.272 0.000 1.038 14 R CB -0.097 30.104 30.300 -0.164 0.000 0.957 14 R HN 0.537 nan 8.270 nan 0.000 0.484 15 A N 0.694 123.030 122.820 -0.806 0.000 2.081 15 A HA -0.055 4.266 4.320 0.001 0.000 0.214 15 A C 1.836 179.296 177.584 -0.206 0.000 1.158 15 A CA 0.467 52.182 52.037 -0.536 0.000 0.724 15 A CB 0.086 18.759 19.000 -0.545 0.000 0.826 15 A HN 0.084 nan 8.150 nan 0.000 0.463 16 E N 0.153 120.283 120.200 -0.116 0.000 2.118 16 E HA -0.185 4.165 4.350 0.001 0.000 0.195 16 E C 1.564 178.090 176.600 -0.123 0.000 0.992 16 E CA 1.164 57.553 56.400 -0.018 0.000 0.804 16 E CB -0.309 29.376 29.700 -0.025 0.000 0.741 16 E HN 0.477 nan 8.360 nan 0.000 0.458 17 I N 0.169 120.674 120.570 -0.107 0.000 2.361 17 I HA -0.171 4.000 4.170 0.001 0.000 0.251 17 I C 1.807 177.856 176.117 -0.113 0.000 1.133 17 I CA 1.141 62.411 61.300 -0.048 0.000 1.413 17 I CB -0.181 37.878 38.000 0.098 0.000 1.073 17 I HN 0.194 nan 8.210 nan 0.000 0.424 18 I N -0.037 120.404 120.570 -0.215 0.000 2.286 18 I HA -0.225 3.946 4.170 0.001 0.000 0.245 18 I C 2.524 178.379 176.117 -0.437 0.000 1.104 18 I CA 0.856 61.914 61.300 -0.403 0.000 1.397 18 I CB -0.467 37.302 38.000 -0.385 0.000 1.072 18 I HN 0.119 nan 8.210 nan 0.000 0.417 19 R N -0.113 120.236 120.500 -0.251 0.000 2.091 19 R HA -0.206 4.135 4.340 0.001 0.000 0.238 19 R C 2.340 178.442 176.300 -0.330 0.000 1.136 19 R CA 1.565 57.473 56.100 -0.320 0.000 0.959 19 R CB -0.604 29.560 30.300 -0.227 0.000 0.856 19 R HN 0.286 nan 8.270 nan 0.000 0.437 20 Y N 1.052 121.137 120.300 -0.358 0.000 2.181 20 Y HA -0.133 4.418 4.550 0.002 0.000 0.288 20 Y C 2.237 178.016 175.900 -0.202 0.000 1.146 20 Y CA 0.648 58.538 58.100 -0.350 0.000 1.164 20 Y CB -0.468 37.763 38.460 -0.381 0.000 0.982 20 Y HN -0.027 nan 8.280 nan 0.000 0.515 21 I N -1.489 119.104 120.570 0.039 0.000 2.179 21 I HA -0.345 3.825 4.170 0.001 0.000 0.242 21 I C 2.119 178.196 176.117 -0.066 0.000 1.088 21 I CA 1.497 62.804 61.300 0.011 0.000 1.357 21 I CB -0.578 37.256 38.000 -0.278 0.000 1.051 21 I HN 0.075 nan 8.210 nan 0.000 0.409 22 F N 0.627 120.425 119.950 -0.254 0.000 2.171 22 F HA -0.225 4.303 4.527 0.001 0.000 0.300 22 F C 2.646 178.374 175.800 -0.119 0.000 1.090 22 F CA 0.798 58.632 58.000 -0.277 0.000 1.293 22 F CB -0.364 38.296 39.000 -0.567 0.000 1.013 22 F HN 0.032 nan 8.300 nan 0.000 0.486 23 A N -0.433 122.407 122.820 0.034 0.000 1.883 23 A HA -0.296 4.025 4.320 0.001 0.000 0.217 23 A C 1.937 179.559 177.584 0.064 0.000 1.186 23 A CA 1.742 53.782 52.037 0.005 0.000 0.624 23 A CB -1.413 17.510 19.000 -0.127 0.000 0.822 23 A HN 0.528 nan 8.150 nan 0.000 0.444 24 Y N 0.292 120.589 120.300 -0.005 0.000 2.200 24 Y HA -0.042 4.509 4.550 0.001 0.000 0.290 24 Y C 1.769 177.713 175.900 0.073 0.000 1.137 24 Y CA 1.738 59.882 58.100 0.075 0.000 1.163 24 Y CB -0.132 38.487 38.460 0.264 0.000 0.988 24 Y HN 0.190 nan 8.280 nan 0.000 0.518 25 L N 0.277 121.610 121.223 0.184 0.000 2.610 25 L HA -0.031 4.310 4.340 0.001 0.000 0.232 25 L C 0.422 177.315 176.870 0.038 0.000 1.149 25 L CA 1.000 55.896 54.840 0.093 0.000 0.872 25 L CB -0.457 41.673 42.059 0.118 0.000 0.992 25 L HN 0.208 nan 8.230 nan 0.000 0.447 26 D N 1.093 121.513 120.400 0.034 0.000 2.699 26 D HA -0.219 4.422 4.640 0.001 0.000 0.239 26 D C -0.370 175.973 176.300 0.070 0.000 1.136 26 D CA 0.587 54.607 54.000 0.033 0.000 0.668 26 D CB -1.064 39.731 40.800 -0.008 0.000 1.060 26 D HN 0.250 nan 8.370 nan 0.000 0.429 27 I N 1.208 121.849 120.570 0.119 0.000 2.378 27 I HA 0.182 4.352 4.170 0.001 0.000 0.291 27 I C 0.725 176.882 176.117 0.066 0.000 0.992 27 I CA -1.005 60.370 61.300 0.125 0.000 1.154 27 I CB 1.550 39.683 38.000 0.220 0.000 1.315 27 I HN -0.106 nan 8.210 nan 0.000 0.448 28 Q N 5.988 125.817 119.800 0.049 0.000 2.352 28 Q HA 0.302 4.642 4.340 0.001 0.000 0.260 28 Q C -1.048 174.941 176.000 -0.019 0.000 0.976 28 Q CA 0.210 56.010 55.803 -0.004 0.000 0.881 28 Q CB 1.288 30.021 28.738 -0.007 0.000 1.235 28 Q HN 0.602 nan 8.270 nan 0.000 0.419 29 Y N -2.483 117.638 120.300 -0.299 0.000 2.656 29 Y HA 0.451 5.001 4.550 0.001 0.000 0.334 29 Y C -0.783 175.027 175.900 -0.151 0.000 1.179 29 Y CA -1.313 56.595 58.100 -0.319 0.000 1.050 29 Y CB 1.257 39.189 38.460 -0.879 0.000 1.308 29 Y HN 0.511 nan 8.280 nan 0.000 0.456 30 E N 1.600 121.753 120.200 -0.078 0.000 2.167 30 E HA 0.117 4.468 4.350 0.001 0.000 0.284 30 E C -1.351 175.245 176.600 -0.008 0.000 1.016 30 E CA -0.591 55.745 56.400 -0.107 0.000 0.817 30 E CB 0.768 30.465 29.700 -0.005 0.000 1.080 30 E HN 0.668 nan 8.360 nan 0.000 0.397 31 D N 4.070 124.382 120.400 -0.147 0.000 2.494 31 D HA 0.005 4.646 4.640 0.001 0.000 0.217 31 D C -0.984 175.437 176.300 0.202 0.000 1.153 31 D CA -0.111 53.951 54.000 0.104 0.000 0.954 31 D CB -0.106 40.705 40.800 0.019 0.000 1.034 31 D HN 0.474 nan 8.370 nan 0.000 0.518 32 H N 4.073 123.226 119.070 0.139 0.000 2.705 32 H HA 0.335 4.892 4.556 0.001 0.000 0.291 32 H C -0.381 175.020 175.328 0.121 0.000 1.085 32 H CA -0.647 55.465 56.048 0.106 0.000 1.357 32 H CB 0.512 30.332 29.762 0.096 0.000 1.419 32 H HN 0.200 nan 8.280 nan 0.000 0.462 33 R N 6.252 126.681 120.500 -0.117 0.000 2.265 33 R HA 0.263 4.604 4.340 0.001 0.000 0.328 33 R C -0.040 176.101 176.300 -0.265 0.000 0.969 33 R CA -0.679 55.347 56.100 -0.122 0.000 0.832 33 R CB 1.310 31.626 30.300 0.027 0.000 1.139 33 R HN 0.578 nan 8.270 nan 0.000 0.457 34 I N -0.782 119.616 120.570 -0.287 0.000 2.577 34 I HA 0.448 4.619 4.170 0.001 0.000 0.300 34 I C -0.332 175.788 176.117 0.006 0.000 0.990 34 I CA -0.924 60.260 61.300 -0.193 0.000 1.283 34 I CB 1.385 39.280 38.000 -0.174 0.000 1.411 34 I HN 0.355 nan 8.210 nan 0.000 0.515 35 E N 2.322 122.555 120.200 0.055 0.000 2.250 35 E HA 0.173 4.524 4.350 0.001 0.000 0.265 35 E C 0.378 177.082 176.600 0.174 0.000 1.033 35 E CA -0.589 55.872 56.400 0.102 0.000 0.888 35 E CB 0.886 30.626 29.700 0.066 0.000 1.151 35 E HN 0.639 nan 8.360 nan 0.000 0.412 36 Q N 1.531 121.431 119.800 0.167 0.000 2.152 36 Q HA -0.229 4.112 4.340 0.001 0.000 0.206 36 Q C 1.700 177.833 176.000 0.221 0.000 0.985 36 Q CA 2.252 58.187 55.803 0.220 0.000 0.863 36 Q CB -0.538 28.260 28.738 0.101 0.000 0.904 36 Q HN 0.694 nan 8.270 nan 0.000 0.422 37 A N 0.397 123.302 122.820 0.142 0.000 1.948 37 A HA -0.204 4.117 4.320 0.001 0.000 0.220 37 A C 1.581 179.240 177.584 0.124 0.000 1.177 37 A CA 1.918 54.022 52.037 0.111 0.000 0.636 37 A CB -0.507 18.539 19.000 0.077 0.000 0.815 37 A HN 0.553 nan 8.150 nan 0.000 0.449 38 D N -2.118 118.376 120.400 0.157 0.000 2.360 38 D HA -0.051 4.590 4.640 0.001 0.000 0.210 38 D C 1.515 177.933 176.300 0.198 0.000 1.047 38 D CA -0.042 54.045 54.000 0.145 0.000 0.854 38 D CB -0.245 40.638 40.800 0.137 0.000 0.936 38 D HN 0.827 nan 8.370 nan 0.000 0.514 39 W N 2.572 123.909 121.300 0.061 0.000 2.378 39 W HA -0.088 4.573 4.660 0.001 0.000 0.313 39 W C -1.315 175.233 176.519 0.049 0.000 1.197 39 W CA 0.784 58.165 57.345 0.060 0.000 1.304 39 W CB -1.004 28.561 29.460 0.174 0.000 1.148 39 W HN -0.061 nan 8.180 nan 0.000 0.494 40 P HA -0.229 nan 4.420 nan 0.000 0.216 40 P C 1.233 178.330 177.300 -0.339 0.000 1.150 40 P CA 2.419 65.274 63.100 -0.410 0.000 0.843 40 P CB -0.344 31.260 31.700 -0.160 0.000 0.787 41 E N -1.072 119.018 120.200 -0.183 0.000 2.107 41 E HA -0.109 4.242 4.350 0.001 0.000 0.191 41 E C 1.893 178.405 176.600 -0.147 0.000 0.982 41 E CA 0.668 56.992 56.400 -0.128 0.000 0.809 41 E CB -0.375 29.295 29.700 -0.049 0.000 0.756 41 E HN 0.180 nan 8.360 nan 0.000 0.459 42 I N 0.881 121.364 120.570 -0.146 0.000 2.163 42 I HA -0.267 3.904 4.170 0.001 0.000 0.240 42 I C 2.515 178.482 176.117 -0.249 0.000 1.081 42 I CA 0.981 62.227 61.300 -0.090 0.000 1.353 42 I CB -0.285 37.779 38.000 0.107 0.000 1.054 42 I HN 0.027 nan 8.210 nan 0.000 0.407 43 K N 1.256 121.235 120.400 -0.702 0.000 2.071 43 K HA -0.318 4.002 4.320 0.001 0.000 0.217 43 K C 2.098 178.480 176.600 -0.363 0.000 1.054 43 K CA 2.538 58.325 56.287 -0.832 0.000 0.937 43 K CB -0.268 31.379 32.500 -1.423 0.000 0.719 43 K HN 0.444 nan 8.250 nan 0.000 0.454 44 S N -0.868 114.654 115.700 -0.296 0.000 2.547 44 S HA -0.076 4.395 4.470 0.001 0.000 0.235 44 S C 1.562 176.080 174.600 -0.137 0.000 0.980 44 S CA 1.234 59.323 58.200 -0.185 0.000 0.941 44 S CB -0.290 62.819 63.200 -0.152 0.000 0.763 44 S HN 0.564 nan 8.310 nan 0.000 0.532 45 T N -0.753 113.726 114.554 -0.124 0.000 3.040 45 T HA 0.409 4.760 4.350 0.001 0.000 0.250 45 T C 0.341 174.995 174.700 -0.077 0.000 1.058 45 T CA -0.504 61.546 62.100 -0.084 0.000 0.988 45 T CB -0.421 68.415 68.868 -0.053 0.000 0.993 45 T HN 0.344 nan 8.240 nan 0.000 0.519 46 L N 1.922 123.096 121.223 -0.081 0.000 2.276 46 L HA 0.383 4.724 4.340 0.001 0.000 0.286 46 L C -1.572 175.213 176.870 -0.142 0.000 1.061 46 L CA -2.347 52.458 54.840 -0.060 0.000 0.807 46 L CB 1.256 43.333 42.059 0.031 0.000 1.177 46 L HN -0.119 nan 8.230 nan 0.000 0.429 47 P HA -0.158 nan 4.420 nan 0.000 0.217 47 P C 0.626 177.461 177.300 -0.776 0.000 1.148 47 P CA 1.628 64.452 63.100 -0.460 0.000 0.828 47 P CB 0.119 31.559 31.700 -0.432 0.000 0.783 48 F N -3.036 116.825 119.950 -0.149 0.000 2.661 48 F HA 0.401 4.928 4.527 0.001 0.000 0.306 48 F C 1.589 177.405 175.800 0.026 0.000 1.094 48 F CA 0.125 58.084 58.000 -0.068 0.000 1.254 48 F CB -0.204 38.746 39.000 -0.082 0.000 1.040 48 F HN -0.121 nan 8.300 nan 0.000 0.562 49 G N 0.894 109.759 108.800 0.108 0.000 2.203 49 G HA2 -0.274 3.687 3.960 0.001 0.000 0.263 49 G HA3 -0.274 3.687 3.960 0.001 0.000 0.263 49 G C 0.083 175.207 174.900 0.375 0.000 1.012 49 G CA 0.196 45.379 45.100 0.138 0.000 0.749 49 G HN 0.133 nan 8.290 nan 0.000 0.512 50 K N -0.130 120.506 120.400 0.393 0.000 2.375 50 K HA 0.760 5.081 4.320 0.001 0.000 0.249 50 K C 0.483 177.282 176.600 0.331 0.000 0.942 50 K CA -0.898 55.630 56.287 0.401 0.000 0.806 50 K CB 2.141 34.819 32.500 0.298 0.000 1.227 50 K HN 0.542 nan 8.250 nan 0.000 0.430 51 I N -1.313 119.361 120.570 0.174 0.000 2.797 51 I HA 0.606 4.777 4.170 0.001 0.000 0.307 51 I C -2.312 173.935 176.117 0.217 0.000 1.033 51 I CA -2.628 58.749 61.300 0.128 0.000 1.071 51 I CB 1.894 39.836 38.000 -0.097 0.000 1.255 51 I HN 0.256 nan 8.210 nan 0.000 0.445 52 P HA 0.303 nan 4.420 nan 0.000 0.272 52 P C -0.769 176.601 177.300 0.116 0.000 1.223 52 P CA 0.015 63.172 63.100 0.095 0.000 0.784 52 P CB 0.996 32.610 31.700 -0.143 0.000 0.923 53 I N -0.823 119.830 120.570 0.139 0.000 2.910 53 I HA 0.725 4.896 4.170 0.001 0.000 0.310 53 I C -1.097 175.100 176.117 0.133 0.000 1.043 53 I CA -1.540 59.847 61.300 0.146 0.000 1.053 53 I CB 2.101 40.200 38.000 0.165 0.000 1.242 53 I HN 0.112 nan 8.210 nan 0.000 0.452 54 L N 2.717 124.016 121.223 0.126 0.000 2.441 54 L HA 0.515 4.856 4.340 0.001 0.000 0.270 54 L C -0.993 175.973 176.870 0.159 0.000 0.973 54 L CA 0.072 55.008 54.840 0.160 0.000 0.842 54 L CB 1.875 44.017 42.059 0.138 0.000 1.239 54 L HN 0.690 nan 8.230 nan 0.000 0.406 55 E N 3.932 124.237 120.200 0.175 0.000 2.200 55 E HA 0.525 4.876 4.350 0.001 0.000 0.283 55 E C -1.167 175.529 176.600 0.159 0.000 1.015 55 E CA -0.579 55.899 56.400 0.129 0.000 0.819 55 E CB 1.991 31.750 29.700 0.097 0.000 1.081 55 E HN 0.424 nan 8.360 nan 0.000 0.397 56 V N 4.093 124.070 119.914 0.105 0.000 2.380 56 V HA 0.077 4.198 4.120 0.001 0.000 0.286 56 V C -0.422 175.660 176.094 -0.019 0.000 1.015 56 V CA -0.753 61.587 62.300 0.066 0.000 0.834 56 V CB 1.239 33.153 31.823 0.151 0.000 1.009 56 V HN 0.773 nan 8.190 nan 0.000 0.428 57 D N 4.473 124.826 120.400 -0.078 0.000 2.701 57 D HA -0.199 4.442 4.640 0.001 0.000 0.235 57 D C 1.386 177.669 176.300 -0.028 0.000 1.155 57 D CA 1.878 55.838 54.000 -0.066 0.000 0.649 57 D CB -0.950 39.809 40.800 -0.068 0.000 1.050 57 D HN 1.382 nan 8.370 nan 0.000 0.425 58 G N -1.502 107.290 108.800 -0.012 0.000 2.179 58 G HA2 -0.318 3.642 3.960 0.001 0.000 0.260 58 G HA3 -0.318 3.642 3.960 0.001 0.000 0.260 58 G C 0.340 175.243 174.900 0.006 0.000 0.977 58 G CA 0.401 45.499 45.100 -0.002 0.000 0.641 58 G HN 0.488 nan 8.290 nan 0.000 0.533 59 L N 1.353 122.581 121.223 0.008 0.000 2.309 59 L HA 0.581 4.922 4.340 0.001 0.000 0.282 59 L C 0.290 177.174 176.870 0.023 0.000 1.036 59 L CA -0.675 54.171 54.840 0.009 0.000 0.806 59 L CB 1.853 43.910 42.059 -0.004 0.000 1.220 59 L HN 0.052 nan 8.230 nan 0.000 0.429 60 T N 4.290 118.863 114.554 0.032 0.000 2.799 60 T HA 0.577 4.928 4.350 0.001 0.000 0.286 60 T C -0.075 174.667 174.700 0.069 0.000 0.973 60 T CA -0.350 61.785 62.100 0.058 0.000 1.035 60 T CB 0.858 69.763 68.868 0.062 0.000 0.932 60 T HN 0.269 nan 8.240 nan 0.000 0.469 61 L N 3.778 125.042 121.223 0.069 0.000 2.330 61 L HA 0.706 5.046 4.340 0.001 0.000 0.271 61 L C 0.142 177.107 176.870 0.159 0.000 1.013 61 L CA -1.122 53.752 54.840 0.058 0.000 0.816 61 L CB 1.631 43.643 42.059 -0.079 0.000 1.287 61 L HN 0.871 nan 8.230 nan 0.000 0.435 62 H N -0.587 118.486 119.070 0.005 0.000 2.941 62 H HA 0.571 5.127 4.556 0.001 0.000 0.344 62 H C -1.514 173.809 175.328 -0.009 0.000 1.235 62 H CA -0.897 55.169 56.048 0.031 0.000 1.149 62 H CB 1.384 31.208 29.762 0.102 0.000 1.885 62 H HN 0.374 nan 8.280 nan 0.000 0.558 63 Q N 0.412 120.198 119.800 -0.024 0.000 2.584 63 Q HA -0.153 4.188 4.340 0.001 0.000 0.235 63 Q C 0.996 176.921 176.000 -0.124 0.000 1.360 63 Q CA 0.715 56.446 55.803 -0.121 0.000 0.626 63 Q CB -1.085 27.484 28.738 -0.281 0.000 0.753 63 Q HN 1.098 nan 8.270 nan 0.000 0.316 64 S N 1.610 117.254 115.700 -0.094 0.000 2.370 64 S HA -0.164 4.307 4.470 0.001 0.000 0.226 64 S C 1.637 176.137 174.600 -0.168 0.000 1.033 64 S CA 1.661 59.778 58.200 -0.138 0.000 1.011 64 S CB -0.039 63.076 63.200 -0.141 0.000 0.852 64 S HN 0.607 nan 8.310 nan 0.000 0.457 65 L N 1.053 122.199 121.223 -0.129 0.000 2.209 65 L HA 0.190 4.531 4.340 0.001 0.000 0.207 65 L C 3.177 179.964 176.870 -0.138 0.000 1.094 65 L CA 0.715 55.495 54.840 -0.100 0.000 0.790 65 L CB -0.885 41.168 42.059 -0.009 0.000 0.932 65 L HN 0.436 nan 8.230 nan 0.000 0.447 66 A N 1.011 123.747 122.820 -0.141 0.000 1.883 66 A HA -0.203 4.117 4.320 0.001 0.000 0.217 66 A C 2.230 179.710 177.584 -0.174 0.000 1.186 66 A CA 1.725 53.671 52.037 -0.152 0.000 0.624 66 A CB -0.656 18.225 19.000 -0.198 0.000 0.822 66 A HN 0.335 nan 8.150 nan 0.000 0.444 67 I N -0.401 120.052 120.570 -0.195 0.000 2.202 67 I HA -0.249 3.922 4.170 0.001 0.000 0.242 67 I C 2.977 178.925 176.117 -0.282 0.000 1.091 67 I CA 1.017 62.211 61.300 -0.176 0.000 1.368 67 I CB -0.379 37.519 38.000 -0.170 0.000 1.058 67 I HN 0.352 nan 8.210 nan 0.000 0.410 68 A N 0.802 123.355 122.820 -0.445 0.000 1.940 68 A HA -0.258 4.062 4.320 0.001 0.000 0.219 68 A C 2.442 179.423 177.584 -1.004 0.000 1.176 68 A CA 1.914 53.492 52.037 -0.765 0.000 0.631 68 A CB -0.671 17.803 19.000 -0.878 0.000 0.814 68 A HN 0.395 nan 8.150 nan 0.000 0.446 69 R N -2.080 117.956 120.500 -0.773 0.000 2.115 69 R HA -0.154 4.187 4.340 0.001 0.000 0.226 69 R C 2.043 178.142 176.300 -0.334 0.000 1.100 69 R CA 1.627 57.382 56.100 -0.575 0.000 0.980 69 R CB -0.472 29.725 30.300 -0.171 0.000 0.875 69 R HN 0.607 nan 8.270 nan 0.000 0.445 70 Y N 1.134 121.230 120.300 -0.340 0.000 2.145 70 Y HA -0.149 4.402 4.550 0.001 0.000 0.286 70 Y C 1.678 177.429 175.900 -0.248 0.000 1.145 70 Y CA 1.650 59.611 58.100 -0.231 0.000 1.148 70 Y CB -0.250 38.104 38.460 -0.176 0.000 0.981 70 Y HN 0.028 nan 8.280 nan 0.000 0.507 71 L N -0.146 120.798 121.223 -0.465 0.000 2.275 71 L HA -0.126 4.215 4.340 0.001 0.000 0.215 71 L C 2.145 178.726 176.870 -0.482 0.000 1.119 71 L CA 1.677 56.183 54.840 -0.557 0.000 0.790 71 L CB -0.692 41.014 42.059 -0.589 0.000 0.919 71 L HN 0.424 nan 8.230 nan 0.000 0.443 72 T N -4.247 110.009 114.554 -0.496 0.000 3.060 72 T HA 0.023 4.374 4.350 0.001 0.000 0.249 72 T C 0.822 175.362 174.700 -0.266 0.000 1.079 72 T CA -0.349 61.513 62.100 -0.396 0.000 1.013 72 T CB 0.080 68.615 68.868 -0.555 0.000 0.975 72 T HN -0.016 nan 8.240 nan 0.000 0.518 73 K N 2.418 122.653 120.400 -0.274 0.000 2.489 73 K HA 0.035 4.355 4.320 0.001 0.000 0.278 73 K C 0.091 176.603 176.600 -0.148 0.000 1.000 73 K CA 0.311 56.491 56.287 -0.178 0.000 1.012 73 K CB -0.013 32.379 32.500 -0.180 0.000 0.903 73 K HN 0.218 nan 8.250 nan 0.000 0.485 74 N N 1.002 119.647 118.700 -0.092 0.000 2.741 74 N HA -0.188 4.553 4.740 0.001 0.000 0.250 74 N C -0.708 174.765 175.510 -0.060 0.000 1.115 74 N CA 1.576 54.586 53.050 -0.067 0.000 0.724 74 N CB -1.886 36.563 38.487 -0.064 0.000 1.090 74 N HN 0.818 nan 8.380 nan 0.000 0.558 75 T N -3.706 110.808 114.554 -0.066 0.000 2.910 75 T HA 0.416 4.767 4.350 0.001 0.000 0.287 75 T C 1.096 175.776 174.700 -0.033 0.000 1.050 75 T CA -0.244 61.833 62.100 -0.040 0.000 1.011 75 T CB 2.057 70.899 68.868 -0.043 0.000 1.195 75 T HN -0.011 nan 8.240 nan 0.000 0.540 76 D N 0.477 120.873 120.400 -0.007 0.000 2.263 76 D HA -0.117 4.524 4.640 0.001 0.000 0.208 76 D C 1.725 177.969 176.300 -0.094 0.000 0.971 76 D CA 0.762 54.745 54.000 -0.029 0.000 0.867 76 D CB -0.368 40.437 40.800 0.008 0.000 0.929 76 D HN 0.531 nan 8.370 nan 0.000 0.492 77 L N 0.125 121.277 121.223 -0.119 0.000 2.376 77 L HA 0.027 4.368 4.340 0.001 0.000 0.219 77 L C 2.617 179.483 176.870 -0.006 0.000 1.133 77 L CA 0.729 55.455 54.840 -0.189 0.000 0.816 77 L CB -0.264 41.638 42.059 -0.262 0.000 0.933 77 L HN 0.064 nan 8.230 nan 0.000 0.449 78 A N -0.120 122.702 122.820 0.003 0.000 2.067 78 A HA 0.326 4.647 4.320 0.001 0.000 0.217 78 A C 1.237 178.859 177.584 0.062 0.000 1.156 78 A CA 0.898 52.989 52.037 0.089 0.000 0.683 78 A CB -0.316 18.691 19.000 0.012 0.000 0.808 78 A HN 0.444 nan 8.150 nan 0.000 0.455 79 G N -1.278 107.519 108.800 -0.004 0.000 2.697 79 G HA2 -0.143 3.818 3.960 0.001 0.000 0.686 79 G HA3 -0.143 3.818 3.960 0.001 0.000 0.686 79 G C 0.039 174.932 174.900 -0.012 0.000 1.179 79 G CA -0.100 44.992 45.100 -0.013 0.000 0.765 79 G HN 0.247 nan 8.290 nan 0.000 0.649 80 N N -0.279 118.416 118.700 -0.010 0.000 2.187 80 N HA -0.012 4.729 4.740 0.001 0.000 0.190 80 N C 1.871 177.376 175.510 -0.008 0.000 1.052 80 N CA 1.689 54.734 53.050 -0.008 0.000 0.863 80 N CB -0.366 38.119 38.487 -0.003 0.000 1.041 80 N HN 1.022 nan 8.380 nan 0.000 0.447 81 T N -0.317 114.234 114.554 -0.005 0.000 2.754 81 T HA 0.148 4.498 4.350 0.001 0.000 0.286 81 T C 1.100 175.785 174.700 -0.025 0.000 0.997 81 T CA -0.323 61.770 62.100 -0.011 0.000 0.982 81 T CB 1.326 70.190 68.868 -0.006 0.000 1.027 81 T HN -0.031 nan 8.240 nan 0.000 0.529 82 E N -0.024 120.157 120.200 -0.031 0.000 2.110 82 E HA -0.033 4.318 4.350 0.001 0.000 0.193 82 E C 2.129 178.678 176.600 -0.085 0.000 0.988 82 E CA 1.364 57.736 56.400 -0.045 0.000 0.804 82 E CB -0.359 29.319 29.700 -0.037 0.000 0.745 82 E HN 0.661 nan 8.360 nan 0.000 0.458 83 M N -0.201 119.339 119.600 -0.099 0.000 2.175 83 M HA -0.151 4.330 4.480 0.001 0.000 0.264 83 M C 1.887 178.010 176.300 -0.295 0.000 1.063 83 M CA 1.368 56.542 55.300 -0.209 0.000 1.119 83 M CB -0.165 32.347 32.600 -0.146 0.000 1.377 83 M HN 0.099 nan 8.290 nan 0.000 0.415 84 E N -0.040 120.107 120.200 -0.089 0.000 2.106 84 E HA -0.216 4.134 4.350 0.001 0.000 0.192 84 E C 2.009 178.593 176.600 -0.026 0.000 0.984 84 E CA 1.002 57.407 56.400 0.009 0.000 0.806 84 E CB -0.058 29.671 29.700 0.049 0.000 0.750 84 E HN 0.549 nan 8.360 nan 0.000 0.458 85 Q N 0.014 119.786 119.800 -0.047 0.000 2.084 85 Q HA -0.196 4.145 4.340 0.001 0.000 0.202 85 Q C 2.357 178.324 176.000 -0.054 0.000 0.978 85 Q CA 1.423 57.211 55.803 -0.025 0.000 0.844 85 Q CB -0.312 28.419 28.738 -0.013 0.000 0.898 85 Q HN 0.324 nan 8.270 nan 0.000 0.426 86 C N 0.326 119.550 119.300 -0.128 0.000 2.413 86 C HA -0.180 4.280 4.460 0.001 0.000 0.276 86 C C 2.460 177.384 174.990 -0.110 0.000 1.248 86 C CA 0.888 59.815 59.018 -0.152 0.000 1.742 86 C CB -0.889 26.703 27.740 -0.248 0.000 2.017 86 C HN 0.555 nan 8.230 nan 0.000 0.481 87 H N -0.393 118.667 119.070 -0.017 0.000 2.395 87 H HA -0.010 4.547 4.556 0.001 0.000 0.299 87 H C 2.360 177.638 175.328 -0.083 0.000 1.070 87 H CA 1.771 57.812 56.048 -0.011 0.000 1.356 87 H CB -0.742 29.059 29.762 0.064 0.000 1.401 87 H HN 0.400 nan 8.280 nan 0.000 0.524 88 V N 1.333 121.240 119.914 -0.012 0.000 2.295 88 V HA -0.219 3.902 4.120 0.001 0.000 0.246 88 V C 2.071 177.988 176.094 -0.295 0.000 1.049 88 V CA 1.996 64.178 62.300 -0.196 0.000 1.024 88 V CB -0.307 31.378 31.823 -0.230 0.000 0.648 88 V HN 0.312 nan 8.190 nan 0.000 0.447 89 D N 0.294 120.598 120.400 -0.161 0.000 2.123 89 D HA -0.140 4.501 4.640 0.001 0.000 0.196 89 D C 2.201 178.427 176.300 -0.123 0.000 0.992 89 D CA 1.698 55.624 54.000 -0.123 0.000 0.833 89 D CB -0.327 40.459 40.800 -0.023 0.000 0.954 89 D HN 0.443 nan 8.370 nan 0.000 0.455 90 A N 0.883 123.654 122.820 -0.083 0.000 1.898 90 A HA -0.133 4.188 4.320 0.001 0.000 0.216 90 A C 2.203 179.714 177.584 -0.120 0.000 1.181 90 A CA 0.829 52.827 52.037 -0.066 0.000 0.620 90 A CB -0.433 18.562 19.000 -0.009 0.000 0.819 90 A HN 0.122 nan 8.150 nan 0.000 0.442 91 I N -0.115 120.347 120.570 -0.180 0.000 2.202 91 I HA -0.166 4.005 4.170 0.001 0.000 0.242 91 I C 2.540 178.580 176.117 -0.128 0.000 1.091 91 I CA 1.101 62.268 61.300 -0.222 0.000 1.368 91 I CB -1.413 36.423 38.000 -0.274 0.000 1.058 91 I HN 0.125 nan 8.210 nan 0.000 0.410 92 V N 1.362 121.152 119.914 -0.206 0.000 2.252 92 V HA -0.312 3.809 4.120 0.001 0.000 0.249 92 V C 2.246 178.335 176.094 -0.009 0.000 1.056 92 V CA 2.181 64.372 62.300 -0.180 0.000 1.022 92 V CB -0.703 30.754 31.823 -0.609 0.000 0.641 92 V HN 0.315 nan 8.190 nan 0.000 0.445 93 D N -0.456 119.917 120.400 -0.045 0.000 2.144 93 D HA -0.135 4.505 4.640 0.001 0.000 0.199 93 D C 2.305 178.642 176.300 0.061 0.000 0.984 93 D CA 1.752 55.764 54.000 0.019 0.000 0.834 93 D CB -0.416 40.382 40.800 -0.003 0.000 0.955 93 D HN 0.397 nan 8.370 nan 0.000 0.465 94 T N 0.662 115.231 114.554 0.024 0.000 2.708 94 T HA -0.087 4.264 4.350 0.001 0.000 0.266 94 T C 2.164 176.936 174.700 0.120 0.000 1.037 94 T CA 0.651 62.771 62.100 0.033 0.000 1.146 94 T CB -0.296 68.536 68.868 -0.059 0.000 0.865 94 T HN 0.118 nan 8.240 nan 0.000 0.435 95 L N 0.582 121.895 121.223 0.152 0.000 2.017 95 L HA -0.120 4.221 4.340 0.001 0.000 0.208 95 L C 2.532 179.584 176.870 0.302 0.000 1.073 95 L CA 1.469 56.454 54.840 0.240 0.000 0.745 95 L CB -0.512 41.699 42.059 0.253 0.000 0.894 95 L HN 0.222 nan 8.230 nan 0.000 0.432 96 D N -0.199 120.408 120.400 0.344 0.000 2.117 96 D HA -0.199 4.442 4.640 0.001 0.000 0.197 96 D C 1.754 178.198 176.300 0.239 0.000 0.987 96 D CA 1.048 55.248 54.000 0.333 0.000 0.829 96 D CB 0.099 41.077 40.800 0.296 0.000 0.961 96 D HN 0.170 nan 8.370 nan 0.000 0.460 97 D N -0.826 119.693 120.400 0.199 0.000 2.123 97 D HA -0.174 4.467 4.640 0.001 0.000 0.196 97 D C 1.667 178.089 176.300 0.205 0.000 0.992 97 D CA 0.588 54.687 54.000 0.164 0.000 0.833 97 D CB -0.358 40.525 40.800 0.138 0.000 0.954 97 D HN 0.251 nan 8.370 nan 0.000 0.455 98 F N 0.807 120.830 119.950 0.122 0.000 2.128 98 F HA -0.133 4.395 4.527 0.001 0.000 0.295 98 F C 2.137 178.103 175.800 0.278 0.000 1.100 98 F CA 0.960 59.043 58.000 0.138 0.000 1.260 98 F CB -0.162 38.925 39.000 0.144 0.000 1.009 98 F HN -0.179 nan 8.300 nan 0.000 0.476 99 M N -0.251 119.520 119.600 0.285 0.000 2.202 99 M HA -0.178 4.302 4.480 0.001 0.000 0.262 99 M C 2.224 178.789 176.300 0.442 0.000 1.063 99 M CA 1.252 56.758 55.300 0.342 0.000 1.097 99 M CB -1.814 30.933 32.600 0.246 0.000 1.382 99 M HN 0.066 nan 8.290 nan 0.000 0.413 100 S N -0.361 115.493 115.700 0.256 0.000 2.481 100 S HA -0.085 4.386 4.470 0.001 0.000 0.231 100 S C 2.007 176.649 174.600 0.070 0.000 0.996 100 S CA 0.669 58.997 58.200 0.214 0.000 0.942 100 S CB -0.388 62.898 63.200 0.143 0.000 0.768 100 S HN 0.535 nan 8.310 nan 0.000 0.520 101 C N 0.829 120.047 119.300 -0.137 0.000 2.448 101 C HA 0.169 4.629 4.460 0.001 0.000 0.280 101 C C 0.837 175.496 174.990 -0.552 0.000 1.398 101 C CA -0.547 58.245 59.018 -0.377 0.000 1.774 101 C CB -1.467 25.907 27.740 -0.611 0.000 1.888 101 C HN 0.387 nan 8.230 nan 0.000 0.519 102 F N 2.597 122.164 119.950 -0.637 0.000 2.443 102 F HA 0.253 4.781 4.527 0.002 0.000 0.353 102 F C -1.540 173.760 175.800 -0.833 0.000 1.101 102 F CA -2.215 55.100 58.000 -1.142 0.000 1.226 102 F CB 0.059 37.781 39.000 -2.130 0.000 1.140 102 F HN 0.007 nan 8.300 nan 0.000 0.557 103 P HA 0.009 nan 4.420 nan 0.000 0.230 103 P C 0.216 177.564 177.300 0.081 0.000 1.791 103 P CA -0.035 63.026 63.100 -0.065 0.000 1.020 103 P CB -0.434 31.262 31.700 -0.007 0.000 1.977 104 W N 1.989 123.415 121.300 0.210 0.000 2.321 104 W HA -0.192 4.469 4.660 0.001 0.000 0.306 104 W C 2.361 178.942 176.519 0.104 0.000 1.217 104 W CA 1.319 58.778 57.345 0.190 0.000 1.257 104 W CB -1.266 28.268 29.460 0.124 0.000 1.145 104 W HN 0.225 nan 8.180 nan 0.000 0.509 105 A N -0.192 122.803 122.820 0.292 0.000 2.123 105 A HA -0.009 4.312 4.320 0.001 0.000 0.214 105 A C 0.758 178.408 177.584 0.110 0.000 1.152 105 A CA 0.333 52.474 52.037 0.172 0.000 0.728 105 A CB -0.523 18.570 19.000 0.155 0.000 0.814 105 A HN 0.059 nan 8.150 nan 0.000 0.464 106 E N 0.900 121.160 120.200 0.100 0.000 2.558 106 E HA 0.007 4.358 4.350 0.001 0.000 0.255 106 E C 0.773 177.394 176.600 0.035 0.000 0.968 106 E CA 0.377 56.811 56.400 0.057 0.000 0.939 106 E CB 0.443 30.170 29.700 0.044 0.000 0.921 106 E HN 0.197 nan 8.360 nan 0.000 0.477 107 K N 3.565 123.982 120.400 0.028 0.000 2.323 107 K HA 0.015 4.335 4.320 0.001 0.000 0.197 107 K C 0.057 176.659 176.600 0.004 0.000 1.043 107 K CA 0.306 56.602 56.287 0.015 0.000 0.997 107 K CB 0.089 32.601 32.500 0.020 0.000 0.807 107 K HN 0.436 nan 8.250 nan 0.000 0.497 108 K N 2.652 123.055 120.400 0.005 0.000 2.262 108 K HA 0.040 4.361 4.320 0.001 0.000 0.288 108 K C 0.642 177.236 176.600 -0.011 0.000 1.090 108 K CA 0.067 56.354 56.287 -0.001 0.000 0.918 108 K CB 0.917 33.419 32.500 0.003 0.000 1.139 108 K HN 0.020 nan 8.250 nan 0.000 0.462 109 Q N 1.809 121.597 119.800 -0.021 0.000 2.311 109 Q HA -0.171 4.169 4.340 0.001 0.000 0.203 109 Q C 0.668 176.646 176.000 -0.037 0.000 0.954 109 Q CA 1.726 57.504 55.803 -0.042 0.000 0.885 109 Q CB 0.006 28.714 28.738 -0.049 0.000 0.963 109 Q HN 0.742 nan 8.270 nan 0.000 0.471 110 D N 0.510 120.899 120.400 -0.020 0.000 2.117 110 D HA -0.157 4.484 4.640 0.001 0.000 0.198 110 D C 1.773 178.070 176.300 -0.005 0.000 0.982 110 D CA 1.159 55.151 54.000 -0.012 0.000 0.828 110 D CB -0.597 40.200 40.800 -0.005 0.000 0.967 110 D HN 0.173 nan 8.370 nan 0.000 0.464 111 V N 0.324 120.236 119.914 -0.003 0.000 2.427 111 V HA -0.232 3.889 4.120 0.001 0.000 0.248 111 V C 2.560 178.660 176.094 0.010 0.000 1.051 111 V CA 1.923 64.225 62.300 0.003 0.000 1.048 111 V CB -0.679 31.145 31.823 0.003 0.000 0.666 111 V HN 0.209 nan 8.190 nan 0.000 0.456 112 K N 0.623 121.023 120.400 0.000 0.000 2.020 112 K HA -0.260 4.060 4.320 0.001 0.000 0.212 112 K C 2.142 178.754 176.600 0.021 0.000 1.050 112 K CA 2.296 58.588 56.287 0.007 0.000 0.929 112 K CB -0.331 32.123 32.500 -0.078 0.000 0.714 112 K HN 0.493 nan 8.250 nan 0.000 0.443 113 E N -0.426 119.744 120.200 -0.049 0.000 2.077 113 E HA -0.256 4.095 4.350 0.001 0.000 0.193 113 E C 2.150 178.780 176.600 0.050 0.000 0.989 113 E CA 1.273 57.648 56.400 -0.042 0.000 0.800 113 E CB -0.030 29.641 29.700 -0.049 0.000 0.746 113 E HN 0.320 nan 8.360 nan 0.000 0.452 114 Q N 0.334 120.157 119.800 0.039 0.000 2.061 114 Q HA -0.180 4.161 4.340 0.001 0.000 0.204 114 Q C 1.998 178.033 176.000 0.058 0.000 0.984 114 Q CA 1.781 57.612 55.803 0.047 0.000 0.846 114 Q CB -0.154 28.603 28.738 0.031 0.000 0.902 114 Q HN 0.265 nan 8.270 nan 0.000 0.421 115 M N -1.102 118.529 119.600 0.052 0.000 2.067 115 M HA -0.157 4.324 4.480 0.001 0.000 0.260 115 M C 1.900 178.177 176.300 -0.038 0.000 1.069 115 M CA 1.511 56.805 55.300 -0.010 0.000 1.117 115 M CB -0.584 31.995 32.600 -0.035 0.000 1.334 115 M HN 0.249 nan 8.290 nan 0.000 0.407 116 F N 1.390 121.250 119.950 -0.150 0.000 2.063 116 F HA -0.320 4.208 4.527 0.001 0.000 0.298 116 F C 2.360 178.150 175.800 -0.017 0.000 1.109 116 F CA 1.756 59.708 58.000 -0.080 0.000 1.212 116 F CB -0.945 37.978 39.000 -0.128 0.000 0.973 116 F HN 0.283 nan 8.300 nan 0.000 0.480 117 N N 0.177 118.983 118.700 0.177 0.000 2.106 117 N HA -0.152 4.589 4.740 0.001 0.000 0.188 117 N C 1.813 177.329 175.510 0.008 0.000 1.029 117 N CA 1.455 54.561 53.050 0.093 0.000 0.848 117 N CB -0.583 37.943 38.487 0.066 0.000 1.007 117 N HN 0.420 nan 8.380 nan 0.000 0.423 118 E N 0.900 121.119 120.200 0.032 0.000 2.049 118 E HA -0.156 4.195 4.350 0.001 0.000 0.198 118 E C 2.144 178.780 176.600 0.060 0.000 1.007 118 E CA 0.861 57.331 56.400 0.116 0.000 0.809 118 E CB -0.256 29.559 29.700 0.192 0.000 0.749 118 E HN 0.276 nan 8.360 nan 0.000 0.450 119 L N 0.523 121.698 121.223 -0.080 0.000 2.042 119 L HA -0.226 4.115 4.340 0.001 0.000 0.210 119 L C 2.480 179.384 176.870 0.056 0.000 1.076 119 L CA 0.996 55.737 54.840 -0.165 0.000 0.749 119 L CB -0.315 41.277 42.059 -0.779 0.000 0.893 119 L HN 0.164 nan 8.230 nan 0.000 0.432 120 L N -1.421 119.858 121.223 0.093 0.000 2.179 120 L HA -0.113 4.228 4.340 0.001 0.000 0.208 120 L C 2.437 179.343 176.870 0.060 0.000 1.096 120 L CA 1.042 55.997 54.840 0.193 0.000 0.779 120 L CB -0.500 41.694 42.059 0.224 0.000 0.922 120 L HN 0.224 nan 8.230 nan 0.000 0.443 121 T N -1.887 112.621 114.554 -0.077 0.000 2.901 121 T HA -0.067 4.283 4.350 0.001 0.000 0.252 121 T C 1.527 176.074 174.700 -0.255 0.000 1.035 121 T CA 1.013 62.974 62.100 -0.232 0.000 1.142 121 T CB -0.127 68.465 68.868 -0.461 0.000 0.869 121 T HN 0.145 nan 8.240 nan 0.000 0.442 122 Y N 1.142 121.403 120.300 -0.065 0.000 2.448 122 Y HA 0.266 4.817 4.550 0.001 0.000 0.289 122 Y C 2.078 177.809 175.900 -0.283 0.000 1.114 122 Y CA 0.170 58.188 58.100 -0.136 0.000 1.235 122 Y CB -0.143 38.271 38.460 -0.077 0.000 1.045 122 Y HN 0.152 nan 8.280 nan 0.000 0.554 123 N N -0.951 117.728 118.700 -0.035 0.000 2.646 123 N HA 0.125 4.866 4.740 0.001 0.000 0.214 123 N C 1.895 177.322 175.510 -0.139 0.000 1.042 123 N CA 0.949 53.973 53.050 -0.043 0.000 0.925 123 N CB -0.539 38.084 38.487 0.226 0.000 1.383 123 N HN 0.106 nan 8.380 nan 0.000 0.439 124 A N 1.634 124.444 122.820 -0.016 0.000 1.892 124 A HA -0.091 4.230 4.320 0.001 0.000 0.218 124 A C -0.433 177.059 177.584 -0.153 0.000 1.188 124 A CA 1.798 53.735 52.037 -0.166 0.000 0.631 124 A CB -1.616 17.490 19.000 0.176 0.000 0.822 124 A HN 0.217 nan 8.150 nan 0.000 0.447 125 P HA -0.141 nan 4.420 nan 0.000 0.218 125 P C 0.916 178.244 177.300 0.047 0.000 1.149 125 P CA 1.406 64.512 63.100 0.010 0.000 0.817 125 P CB -0.187 31.526 31.700 0.022 0.000 0.785 126 H N -0.961 118.083 119.070 -0.045 0.000 2.319 126 H HA -0.100 4.457 4.556 0.001 0.000 0.299 126 H C 1.888 177.137 175.328 -0.132 0.000 1.092 126 H CA 1.037 57.048 56.048 -0.062 0.000 1.302 126 H CB -1.220 28.513 29.762 -0.048 0.000 1.373 126 H HN 0.046 nan 8.280 nan 0.000 0.497 127 L N 0.003 121.169 121.223 -0.096 0.000 2.046 127 L HA -0.140 4.200 4.340 0.001 0.000 0.208 127 L C 2.079 178.808 176.870 -0.234 0.000 1.077 127 L CA 1.384 56.092 54.840 -0.221 0.000 0.747 127 L CB -0.471 41.312 42.059 -0.459 0.000 0.896 127 L HN 0.068 nan 8.230 nan 0.000 0.432 128 M N -0.912 118.544 119.600 -0.241 0.000 2.080 128 M HA -0.238 4.243 4.480 0.001 0.000 0.260 128 M C 2.361 178.350 176.300 -0.518 0.000 1.068 128 M CA 1.769 56.834 55.300 -0.392 0.000 1.109 128 M CB -1.562 30.799 32.600 -0.398 0.000 1.342 128 M HN 0.387 nan 8.290 nan 0.000 0.405 129 Q N 1.072 120.705 119.800 -0.278 0.000 2.061 129 Q HA -0.172 4.169 4.340 0.001 0.000 0.204 129 Q C 1.491 177.425 176.000 -0.110 0.000 0.984 129 Q CA 1.980 57.724 55.803 -0.099 0.000 0.846 129 Q CB -0.429 28.347 28.738 0.063 0.000 0.902 129 Q HN 0.432 nan 8.270 nan 0.000 0.421 130 D N -0.491 119.842 120.400 -0.113 0.000 2.117 130 D HA -0.127 4.513 4.640 0.001 0.000 0.197 130 D C 1.884 178.117 176.300 -0.111 0.000 0.987 130 D CA 0.997 54.942 54.000 -0.092 0.000 0.829 130 D CB -0.160 40.584 40.800 -0.093 0.000 0.961 130 D HN 0.294 nan 8.370 nan 0.000 0.460 131 L N 0.426 121.519 121.223 -0.217 0.000 2.093 131 L HA -0.146 4.195 4.340 0.001 0.000 0.208 131 L C 2.127 178.871 176.870 -0.211 0.000 1.085 131 L CA 0.942 55.614 54.840 -0.279 0.000 0.755 131 L CB -0.183 41.571 42.059 -0.508 0.000 0.904 131 L HN -0.043 nan 8.230 nan 0.000 0.435 132 D N -0.537 119.727 120.400 -0.227 0.000 2.123 132 D HA -0.147 4.493 4.640 0.001 0.000 0.200 132 D C 2.032 178.298 176.300 -0.057 0.000 0.976 132 D CA 1.514 55.432 54.000 -0.136 0.000 0.831 132 D CB 0.152 40.915 40.800 -0.061 0.000 0.974 132 D HN 0.104 nan 8.370 nan 0.000 0.469 133 T N -0.550 113.981 114.554 -0.038 0.000 2.746 133 T HA -0.170 4.181 4.350 0.001 0.000 0.267 133 T C 1.663 176.345 174.700 -0.031 0.000 1.039 133 T CA 1.137 63.223 62.100 -0.025 0.000 1.142 133 T CB -0.604 68.255 68.868 -0.015 0.000 0.866 133 T HN 0.242 nan 8.240 nan 0.000 0.444 134 Y N 1.499 121.719 120.300 -0.133 0.000 2.097 134 Y HA -0.172 4.379 4.550 0.001 0.000 0.282 134 Y C 2.181 177.998 175.900 -0.138 0.000 1.152 134 Y CA 1.204 59.219 58.100 -0.141 0.000 1.136 134 Y CB -0.518 37.843 38.460 -0.165 0.000 0.975 134 Y HN 0.099 nan 8.280 nan 0.000 0.498 135 L N 0.067 121.284 121.223 -0.010 0.000 2.046 135 L HA 0.090 4.431 4.340 0.001 0.000 0.208 135 L C 1.716 178.510 176.870 -0.126 0.000 1.077 135 L CA 1.743 56.535 54.840 -0.080 0.000 0.747 135 L CB -1.249 40.761 42.059 -0.082 0.000 0.896 135 L HN 0.568 nan 8.230 nan 0.000 0.432 136 G N -1.238 107.499 108.800 -0.104 0.000 2.574 136 G HA2 -0.351 3.610 3.960 0.001 0.000 0.282 136 G HA3 -0.351 3.610 3.960 0.001 0.000 0.282 136 G C 0.775 175.628 174.900 -0.079 0.000 1.257 136 G CA 0.065 45.109 45.100 -0.093 0.000 0.956 136 G HN 0.888 nan 8.290 nan 0.000 0.560 137 G N 0.117 108.872 108.800 -0.075 0.000 3.181 137 G HA2 0.378 4.339 3.960 0.001 0.000 0.219 137 G HA3 0.378 4.339 3.960 0.001 0.000 0.219 137 G C 0.865 175.718 174.900 -0.078 0.000 1.182 137 G CA 0.717 45.777 45.100 -0.067 0.000 0.791 137 G HN 0.676 nan 8.290 nan 0.000 0.537 138 R N 0.001 120.448 120.500 -0.087 0.000 2.615 138 R HA 0.250 4.590 4.340 0.001 0.000 0.270 138 R C 0.838 177.060 176.300 -0.130 0.000 1.081 138 R CA -0.276 55.774 56.100 -0.083 0.000 1.154 138 R CB 0.929 31.191 30.300 -0.064 0.000 1.063 138 R HN 0.225 nan 8.270 nan 0.000 0.519 139 E N 0.684 120.776 120.200 -0.180 0.000 2.107 139 E HA -0.113 4.238 4.350 0.001 0.000 0.191 139 E C -0.235 175.987 176.600 -0.629 0.000 0.982 139 E CA 1.157 57.276 56.400 -0.468 0.000 0.809 139 E CB 0.193 29.505 29.700 -0.646 0.000 0.756 139 E HN 0.391 nan 8.360 nan 0.000 0.459 140 W N -0.677 120.630 121.300 0.011 0.000 2.902 140 W HA 0.355 5.016 4.660 0.001 0.000 0.346 140 W C 0.860 177.378 176.519 -0.001 0.000 1.139 140 W CA -0.817 56.538 57.345 0.017 0.000 1.139 140 W CB 0.479 29.948 29.460 0.014 0.000 1.439 140 W HN -0.228 nan 8.180 nan 0.000 0.558 141 L N 1.056 122.440 121.223 0.268 0.000 2.012 141 L HA -0.073 4.268 4.340 0.001 0.000 0.210 141 L C 0.342 177.324 176.870 0.186 0.000 1.073 141 L CA 1.520 56.473 54.840 0.188 0.000 0.748 141 L CB -0.379 41.763 42.059 0.139 0.000 0.891 141 L HN 0.277 nan 8.230 nan 0.000 0.431 142 I N -1.181 119.481 120.570 0.154 0.000 2.466 142 I HA 0.545 4.716 4.170 0.001 0.000 0.289 142 I C 0.533 176.703 176.117 0.087 0.000 1.026 142 I CA -0.057 61.309 61.300 0.108 0.000 1.078 142 I CB 1.551 39.606 38.000 0.091 0.000 1.249 142 I HN 0.193 nan 8.210 nan 0.000 0.429 143 G N 5.225 114.068 108.800 0.071 0.000 2.553 143 G HA2 -0.277 3.684 3.960 0.001 0.000 0.242 143 G HA3 -0.277 3.684 3.960 0.001 0.000 0.242 143 G C -0.031 174.935 174.900 0.110 0.000 1.277 143 G CA 0.371 45.508 45.100 0.063 0.000 0.910 143 G HN 1.012 nan 8.290 nan 0.000 0.576 144 N N -0.426 118.341 118.700 0.111 0.000 2.241 144 N HA 0.441 5.181 4.740 0.001 0.000 0.238 144 N C 0.167 175.819 175.510 0.235 0.000 1.244 144 N CA 0.901 54.071 53.050 0.200 0.000 0.880 144 N CB 0.644 39.206 38.487 0.126 0.000 1.179 144 N HN 1.387 nan 8.380 nan 0.000 0.513 145 S N -1.785 113.920 115.700 0.009 0.000 2.618 145 S HA 0.523 4.994 4.470 0.001 0.000 0.277 145 S C -0.662 173.417 174.600 -0.868 0.000 1.138 145 S CA -0.888 57.087 58.200 -0.376 0.000 0.844 145 S CB 1.530 64.609 63.200 -0.200 0.000 1.127 145 S HN 0.010 nan 8.310 nan 0.000 0.474 146 V N 2.642 121.655 119.914 -1.501 0.000 2.763 146 V HA 0.496 4.617 4.120 0.001 0.000 0.306 146 V C 0.381 176.032 176.094 -0.739 0.000 1.059 146 V CA 1.279 62.738 62.300 -1.402 0.000 1.138 146 V CB 0.485 31.440 31.823 -1.446 0.000 0.940 146 V HN 1.330 nan 8.190 nan 0.000 0.489 147 T N 4.396 118.619 114.554 -0.553 0.000 2.888 147 T HA 0.387 4.738 4.350 0.001 0.000 0.288 147 T C 0.753 175.111 174.700 -0.571 0.000 1.063 147 T CA -0.158 61.670 62.100 -0.452 0.000 1.010 147 T CB 1.325 70.040 68.868 -0.255 0.000 1.214 147 T HN 0.891 nan 8.240 nan 0.000 0.533 148 W N 0.327 121.264 121.300 -0.604 0.000 2.525 148 W HA 0.171 4.832 4.660 0.001 0.000 0.259 148 W C 1.508 177.931 176.519 -0.160 0.000 1.253 148 W CA 0.610 57.643 57.345 -0.521 0.000 1.262 148 W CB -1.712 27.553 29.460 -0.325 0.000 1.122 148 W HN 0.805 nan 8.180 nan 0.000 0.607 149 A N 1.810 124.294 122.820 -0.560 0.000 1.933 149 A HA -0.227 4.094 4.320 0.001 0.000 0.218 149 A C 1.857 179.464 177.584 0.038 0.000 1.175 149 A CA 1.998 53.834 52.037 -0.335 0.000 0.628 149 A CB -0.858 17.947 19.000 -0.326 0.000 0.814 149 A HN 0.214 nan 8.150 nan 0.000 0.444 150 D N -0.705 119.731 120.400 0.059 0.000 2.117 150 D HA -0.118 4.523 4.640 0.001 0.000 0.197 150 D C 1.609 178.204 176.300 0.491 0.000 0.987 150 D CA 1.068 55.255 54.000 0.313 0.000 0.829 150 D CB -0.326 40.680 40.800 0.344 0.000 0.961 150 D HN 0.414 nan 8.370 nan 0.000 0.460 151 F N 0.321 120.424 119.950 0.254 0.000 2.146 151 F HA -0.141 4.387 4.527 0.001 0.000 0.298 151 F C 2.344 178.268 175.800 0.206 0.000 1.096 151 F CA 0.192 58.371 58.000 0.298 0.000 1.275 151 F CB -1.253 37.942 39.000 0.324 0.000 1.008 151 F HN -0.008 nan 8.300 nan 0.000 0.480 152 Y N -0.472 119.981 120.300 0.255 0.000 2.242 152 Y HA -0.235 4.315 4.550 0.001 0.000 0.291 152 Y C 2.526 178.508 175.900 0.137 0.000 1.137 152 Y CA 1.103 59.270 58.100 0.112 0.000 1.181 152 Y CB -0.820 37.665 38.460 0.041 0.000 0.989 152 Y HN 0.236 nan 8.280 nan 0.000 0.527 153 W N 1.171 122.526 121.300 0.092 0.000 2.317 153 W HA -0.288 4.373 4.660 0.001 0.000 0.318 153 W C 2.090 178.628 176.519 0.031 0.000 1.227 153 W CA 2.189 59.550 57.345 0.027 0.000 1.269 153 W CB -0.345 29.157 29.460 0.070 0.000 1.155 153 W HN 0.137 nan 8.180 nan 0.000 0.484 154 E N 0.988 121.091 120.200 -0.161 0.000 2.077 154 E HA -0.226 4.125 4.350 0.001 0.000 0.193 154 E C 2.144 178.576 176.600 -0.280 0.000 0.989 154 E CA 1.848 58.083 56.400 -0.274 0.000 0.800 154 E CB -0.692 29.083 29.700 0.126 0.000 0.746 154 E HN 0.452 nan 8.360 nan 0.000 0.452 155 I N 0.184 120.616 120.570 -0.231 0.000 2.142 155 I HA -0.342 3.828 4.170 0.001 0.000 0.240 155 I C 2.781 178.696 176.117 -0.337 0.000 1.078 155 I CA 0.987 62.110 61.300 -0.295 0.000 1.343 155 I CB -0.324 37.455 38.000 -0.368 0.000 1.046 155 I HN 0.194 nan 8.210 nan 0.000 0.405 156 C N 0.486 119.514 119.300 -0.453 0.000 2.432 156 C HA -0.153 4.308 4.460 0.001 0.000 0.277 156 C C 3.323 178.126 174.990 -0.311 0.000 1.249 156 C CA 1.481 60.270 59.018 -0.381 0.000 1.725 156 C CB -1.120 26.401 27.740 -0.365 0.000 2.028 156 C HN 0.656 nan 8.230 nan 0.000 0.477 157 S N 0.026 115.392 115.700 -0.557 0.000 2.383 157 S HA -0.172 4.298 4.470 0.001 0.000 0.227 157 S C 1.575 175.992 174.600 -0.306 0.000 1.026 157 S CA 2.048 59.895 58.200 -0.588 0.000 0.981 157 S CB -1.032 61.397 63.200 -1.286 0.000 0.818 157 S HN 0.608 nan 8.310 nan 0.000 0.472 158 T N 2.354 116.745 114.554 -0.271 0.000 2.665 158 T HA -0.115 4.236 4.350 0.001 0.000 0.268 158 T C 1.960 176.607 174.700 -0.087 0.000 1.035 158 T CA 2.130 64.144 62.100 -0.144 0.000 1.151 158 T CB -1.019 67.788 68.868 -0.103 0.000 0.862 158 T HN 0.593 nan 8.240 nan 0.000 0.438 159 T N 2.086 116.598 114.554 -0.070 0.000 2.777 159 T HA 0.082 4.432 4.350 0.001 0.000 0.266 159 T C 1.992 176.788 174.700 0.159 0.000 1.040 159 T CA 0.768 62.895 62.100 0.044 0.000 1.141 159 T CB -0.392 68.501 68.868 0.041 0.000 0.868 159 T HN 0.241 nan 8.240 nan 0.000 0.444 160 L N 0.473 121.750 121.223 0.091 0.000 2.046 160 L HA -0.052 4.289 4.340 0.001 0.000 0.208 160 L C 2.424 179.386 176.870 0.153 0.000 1.077 160 L CA 1.124 56.058 54.840 0.157 0.000 0.747 160 L CB -0.554 41.580 42.059 0.126 0.000 0.896 160 L HN 0.261 nan 8.230 nan 0.000 0.432 161 L N -1.074 120.174 121.223 0.041 0.000 2.191 161 L HA -0.190 4.151 4.340 0.001 0.000 0.212 161 L C 2.473 179.321 176.870 -0.038 0.000 1.103 161 L CA 0.553 55.399 54.840 0.011 0.000 0.769 161 L CB -0.405 41.637 42.059 -0.029 0.000 0.908 161 L HN 0.077 nan 8.230 nan 0.000 0.438 162 V N -0.454 119.386 119.914 -0.123 0.000 2.332 162 V HA -0.306 3.815 4.120 0.001 0.000 0.248 162 V C 2.035 177.875 176.094 -0.422 0.000 1.055 162 V CA 2.112 64.199 62.300 -0.355 0.000 1.038 162 V CB -0.539 30.897 31.823 -0.645 0.000 0.651 162 V HN 0.305 nan 8.190 nan 0.000 0.450 163 F N -0.442 119.544 119.950 0.060 0.000 2.530 163 F HA 0.215 4.743 4.527 0.002 0.000 0.292 163 F C 1.445 177.295 175.800 0.084 0.000 1.109 163 F CA 0.592 58.645 58.000 0.088 0.000 1.450 163 F CB 0.286 39.391 39.000 0.176 0.000 1.114 163 F HN -0.023 nan 8.300 nan 0.000 0.560 164 K N 1.244 121.782 120.400 0.230 0.000 2.687 164 K HA 0.262 4.582 4.320 0.001 0.000 0.197 164 K C -2.462 174.197 176.600 0.098 0.000 1.049 164 K CA -1.721 54.662 56.287 0.159 0.000 1.030 164 K CB 1.094 33.705 32.500 0.186 0.000 1.261 164 K HN -0.173 nan 8.250 nan 0.000 0.565 165 P HA -0.165 nan 4.420 nan 0.000 0.219 165 P C 0.354 177.681 177.300 0.044 0.000 1.146 165 P CA 1.140 64.259 63.100 0.032 0.000 0.808 165 P CB 0.127 31.834 31.700 0.011 0.000 0.779 166 D N -0.852 119.580 120.400 0.053 0.000 2.328 166 D HA -0.056 4.585 4.640 0.001 0.000 0.226 166 D C 1.629 177.980 176.300 0.084 0.000 1.066 166 D CA -0.117 53.916 54.000 0.056 0.000 0.861 166 D CB -1.057 39.768 40.800 0.042 0.000 0.912 166 D HN 0.063 nan 8.370 nan 0.000 0.521 167 L N -0.212 121.074 121.223 0.105 0.000 2.089 167 L HA -0.113 4.227 4.340 0.001 0.000 0.213 167 L C 1.556 178.544 176.870 0.196 0.000 1.079 167 L CA 1.690 56.617 54.840 0.145 0.000 0.758 167 L CB -0.103 42.047 42.059 0.151 0.000 0.891 167 L HN 0.156 nan 8.230 nan 0.000 0.433 168 L N -1.175 120.157 121.223 0.180 0.000 2.769 168 L HA 0.136 4.477 4.340 0.001 0.000 0.240 168 L C 1.216 178.176 176.870 0.150 0.000 1.163 168 L CA -0.338 54.646 54.840 0.240 0.000 0.962 168 L CB -0.260 41.945 42.059 0.245 0.000 1.258 168 L HN 0.092 nan 8.230 nan 0.000 0.513 169 D N 1.040 121.492 120.400 0.086 0.000 2.190 169 D HA -0.189 4.451 4.640 0.001 0.000 0.200 169 D C 1.241 177.515 176.300 -0.043 0.000 0.992 169 D CA 1.480 55.495 54.000 0.025 0.000 0.854 169 D CB -0.088 40.722 40.800 0.017 0.000 0.936 169 D HN 0.396 nan 8.370 nan 0.000 0.462 170 N N -1.151 117.463 118.700 -0.143 0.000 2.268 170 N HA 0.041 4.782 4.740 0.001 0.000 0.204 170 N C -0.450 174.699 175.510 -0.601 0.000 1.124 170 N CA -0.012 52.828 53.050 -0.350 0.000 0.838 170 N CB 0.317 38.544 38.487 -0.433 0.000 0.994 170 N HN 0.221 nan 8.380 nan 0.000 0.489 171 H N -0.790 118.305 119.070 0.041 0.000 2.439 171 H HA 0.157 4.714 4.556 0.001 0.000 0.230 171 H C -1.803 173.555 175.328 0.050 0.000 1.420 171 H CA -1.568 54.504 56.048 0.040 0.000 1.305 171 H CB 0.867 30.661 29.762 0.053 0.000 1.667 171 H HN 0.118 nan 8.280 nan 0.000 0.515 172 P HA -0.188 nan 4.420 nan 0.000 0.218 172 P C 1.304 178.648 177.300 0.073 0.000 1.148 172 P CA 1.140 64.280 63.100 0.066 0.000 0.822 172 P CB 0.462 32.178 31.700 0.025 0.000 0.784 173 R N -0.621 119.918 120.500 0.065 0.000 2.115 173 R HA 0.030 4.370 4.340 0.001 0.000 0.230 173 R C 2.541 178.871 176.300 0.050 0.000 1.111 173 R CA 0.849 56.968 56.100 0.031 0.000 0.976 173 R CB -0.750 29.551 30.300 0.001 0.000 0.870 173 R HN 0.264 nan 8.270 nan 0.000 0.445 174 L N 0.124 121.407 121.223 0.101 0.000 2.072 174 L HA -0.129 4.212 4.340 0.001 0.000 0.205 174 L C 2.331 179.405 176.870 0.339 0.000 1.079 174 L CA 0.904 55.849 54.840 0.176 0.000 0.752 174 L CB -0.375 41.789 42.059 0.175 0.000 0.906 174 L HN 0.020 nan 8.230 nan 0.000 0.436 175 V N -0.523 119.537 119.914 0.244 0.000 2.343 175 V HA -0.273 3.848 4.120 0.001 0.000 0.247 175 V C 2.564 178.746 176.094 0.148 0.000 1.051 175 V CA 2.277 64.693 62.300 0.193 0.000 1.036 175 V CB -0.774 31.126 31.823 0.129 0.000 0.654 175 V HN 0.463 nan 8.190 nan 0.000 0.451 176 T N 0.557 115.171 114.554 0.100 0.000 2.720 176 T HA -0.217 4.134 4.350 0.001 0.000 0.268 176 T C 1.885 176.616 174.700 0.051 0.000 1.037 176 T CA 1.942 64.071 62.100 0.048 0.000 1.144 176 T CB -0.354 68.514 68.868 0.000 0.000 0.864 176 T HN 0.311 nan 8.240 nan 0.000 0.444 177 L N 0.996 122.279 121.223 0.099 0.000 2.093 177 L HA 0.036 4.377 4.340 0.001 0.000 0.208 177 L C 2.431 179.471 176.870 0.284 0.000 1.085 177 L CA 1.664 56.590 54.840 0.143 0.000 0.755 177 L CB -0.408 41.755 42.059 0.172 0.000 0.904 177 L HN 0.054 nan 8.230 nan 0.000 0.435 178 R N -0.596 120.101 120.500 0.328 0.000 2.096 178 R HA -0.134 4.206 4.340 0.001 0.000 0.235 178 R C 2.289 178.691 176.300 0.170 0.000 1.127 178 R CA 1.584 57.820 56.100 0.226 0.000 0.968 178 R CB -0.206 30.160 30.300 0.109 0.000 0.861 178 R HN 0.364 nan 8.270 nan 0.000 0.440 179 K N 0.441 120.921 120.400 0.133 0.000 2.057 179 K HA -0.104 4.216 4.320 0.001 0.000 0.206 179 K C 1.994 178.665 176.600 0.119 0.000 1.050 179 K CA 1.138 57.486 56.287 0.101 0.000 0.935 179 K CB 0.037 32.578 32.500 0.068 0.000 0.715 179 K HN 0.068 nan 8.250 nan 0.000 0.439 180 K N 0.583 121.047 120.400 0.106 0.000 2.032 180 K HA -0.137 4.184 4.320 0.001 0.000 0.209 180 K C 2.047 178.849 176.600 0.337 0.000 1.048 180 K CA 1.320 57.686 56.287 0.130 0.000 0.927 180 K CB -0.146 32.282 32.500 -0.120 0.000 0.712 180 K HN -0.064 nan 8.250 nan 0.000 0.441 181 V N 1.524 121.688 119.914 0.417 0.000 2.287 181 V HA -0.286 3.834 4.120 0.001 0.000 0.248 181 V C 2.099 178.364 176.094 0.285 0.000 1.053 181 V CA 1.784 64.374 62.300 0.483 0.000 1.027 181 V CB -0.449 31.686 31.823 0.520 0.000 0.646 181 V HN 0.380 nan 8.190 nan 0.000 0.447 182 Q N -0.618 119.303 119.800 0.201 0.000 2.364 182 Q HA -0.023 4.318 4.340 0.001 0.000 0.207 182 Q C 2.143 178.202 176.000 0.098 0.000 0.970 182 Q CA 1.256 57.126 55.803 0.111 0.000 0.888 182 Q CB -0.239 28.552 28.738 0.088 0.000 0.951 182 Q HN 0.693 nan 8.270 nan 0.000 0.469 183 A N 0.438 123.341 122.820 0.139 0.000 2.132 183 A HA 0.085 4.405 4.320 0.001 0.000 0.213 183 A C 0.854 178.526 177.584 0.146 0.000 1.154 183 A CA -0.195 51.916 52.037 0.124 0.000 0.753 183 A CB -0.021 19.051 19.000 0.120 0.000 0.826 183 A HN 0.225 nan 8.150 nan 0.000 0.469 184 I N 1.222 121.915 120.570 0.205 0.000 2.752 184 I HA -0.029 4.142 4.170 0.001 0.000 0.286 184 I C -1.445 174.751 176.117 0.132 0.000 1.180 184 I CA -1.028 60.406 61.300 0.223 0.000 1.404 184 I CB 0.793 38.993 38.000 0.333 0.000 1.389 184 I HN 0.110 nan 8.210 nan 0.000 0.549 185 P HA -0.263 nan 4.420 nan 0.000 0.216 185 P C 1.403 178.726 177.300 0.038 0.000 1.157 185 P CA 1.606 64.739 63.100 0.054 0.000 0.880 185 P CB 0.213 31.936 31.700 0.038 0.000 0.791 186 A N -0.912 121.924 122.820 0.026 0.000 1.972 186 A HA -0.164 4.157 4.320 0.001 0.000 0.219 186 A C 2.079 179.677 177.584 0.023 0.000 1.169 186 A CA 1.360 53.408 52.037 0.019 0.000 0.635 186 A CB -1.330 17.656 19.000 -0.024 0.000 0.810 186 A HN 0.054 nan 8.150 nan 0.000 0.446 187 I N -0.156 120.406 120.570 -0.013 0.000 2.233 187 I HA -0.159 4.012 4.170 0.001 0.000 0.243 187 I C 2.969 179.038 176.117 -0.080 0.000 1.093 187 I CA 1.215 62.419 61.300 -0.160 0.000 1.380 187 I CB -1.746 36.086 38.000 -0.280 0.000 1.067 187 I HN 0.342 nan 8.210 nan 0.000 0.413 188 A N 1.285 124.095 122.820 -0.017 0.000 1.903 188 A HA -0.327 3.994 4.320 0.001 0.000 0.219 188 A C 2.186 179.768 177.584 -0.004 0.000 1.191 188 A CA 2.670 54.705 52.037 -0.003 0.000 0.638 188 A CB -1.202 17.812 19.000 0.023 0.000 0.823 188 A HN 0.521 nan 8.150 nan 0.000 0.451 189 N N -1.456 117.261 118.700 0.028 0.000 2.188 189 N HA -0.165 4.576 4.740 0.001 0.000 0.184 189 N C 1.631 177.183 175.510 0.069 0.000 1.018 189 N CA 1.617 54.692 53.050 0.041 0.000 0.858 189 N CB -0.352 38.173 38.487 0.064 0.000 0.989 189 N HN 0.733 nan 8.380 nan 0.000 0.426 190 W N 0.982 122.234 121.300 -0.080 0.000 2.379 190 W HA -0.111 4.549 4.660 0.001 0.000 0.307 190 W C 1.510 177.997 176.519 -0.055 0.000 1.200 190 W CA 0.859 58.163 57.345 -0.067 0.000 1.297 190 W CB -0.370 29.016 29.460 -0.123 0.000 1.140 190 W HN 0.069 nan 8.180 nan 0.000 0.507 191 I N 1.110 121.524 120.570 -0.260 0.000 2.208 191 I HA -0.373 3.798 4.170 0.001 0.000 0.245 191 I C 2.592 178.551 176.117 -0.263 0.000 1.097 191 I CA 1.778 62.907 61.300 -0.285 0.000 1.363 191 I CB -0.663 37.269 38.000 -0.114 0.000 1.051 191 I HN -0.039 nan 8.210 nan 0.000 0.413 192 K N 0.980 121.273 120.400 -0.178 0.000 2.032 192 K HA -0.178 4.143 4.320 0.001 0.000 0.209 192 K C 2.208 178.694 176.600 -0.189 0.000 1.048 192 K CA 1.625 57.827 56.287 -0.141 0.000 0.927 192 K CB 0.018 32.470 32.500 -0.080 0.000 0.712 192 K HN 0.193 nan 8.250 nan 0.000 0.441 193 R N 0.327 120.678 120.500 -0.248 0.000 2.254 193 R HA 0.036 4.377 4.340 0.001 0.000 0.195 193 R C 0.263 176.315 176.300 -0.414 0.000 0.957 193 R CA 0.015 55.966 56.100 -0.248 0.000 1.024 193 R CB 0.131 30.349 30.300 -0.138 0.000 0.952 193 R HN 0.234 nan 8.270 nan 0.000 0.484 194 R N 1.900 121.944 120.500 -0.760 0.000 2.734 194 R HA 0.158 4.499 4.340 0.001 0.000 0.266 194 R C -2.381 173.707 176.300 -0.353 0.000 1.044 194 R CA -1.538 54.048 56.100 -0.855 0.000 1.128 194 R CB -0.644 28.930 30.300 -1.210 0.000 1.010 194 R HN -0.242 nan 8.270 nan 0.000 0.461 195 P HA -0.059 nan 4.420 nan 0.000 0.265 195 P C -0.922 176.327 177.300 -0.086 0.000 1.193 195 P CA 0.229 63.275 63.100 -0.090 0.000 0.765 195 P CB 0.478 32.169 31.700 -0.015 0.000 0.823 196 Q N 1.567 121.323 119.800 -0.073 0.000 2.307 196 Q HA 0.322 4.663 4.340 0.001 0.000 0.261 196 Q C 0.114 176.092 176.000 -0.036 0.000 1.051 196 Q CA 0.050 55.817 55.803 -0.060 0.000 0.911 196 Q CB 0.240 28.942 28.738 -0.060 0.000 1.227 196 Q HN 0.487 nan 8.270 nan 0.000 0.418 197 T N -1.667 112.871 114.554 -0.026 0.000 2.900 197 T HA 0.273 4.624 4.350 0.001 0.000 0.295 197 T C 0.638 175.324 174.700 -0.023 0.000 1.044 197 T CA -1.083 61.008 62.100 -0.015 0.000 0.995 197 T CB 2.119 70.993 68.868 0.011 0.000 1.072 197 T HN 0.539 nan 8.240 nan 0.000 0.473 198 K N 1.042 121.425 120.400 -0.029 0.000 2.034 198 K HA -0.050 4.271 4.320 0.001 0.000 0.214 198 K C 0.340 176.924 176.600 -0.027 0.000 1.051 198 K CA 1.342 57.603 56.287 -0.043 0.000 0.931 198 K CB -0.197 32.282 32.500 -0.035 0.000 0.715 198 K HN 0.647 nan 8.250 nan 0.000 0.446 199 L N 0.000 121.227 121.223 0.007 0.000 2.949 199 L HA 0.000 4.341 4.340 0.001 0.000 0.249 199 L CA 0.000 54.853 54.840 0.022 0.000 0.813 199 L CB 0.000 42.085 42.059 0.044 0.000 0.961 199 L HN 0.000 nan 8.230 nan 0.000 0.502