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 1wse_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLKQVEIFTD GSCLGNPGPG GYGAILRYRG REKTFSAGYT RTTNNRMALM DATA SEQUENCE AAIVALEALK EHCEVILSTD SQYVRQGITQ WIHNWKARGW KTADKKPVKN DATA SEQUENCE VDLWQRLDAA LGQHQIKWEW VKGHAGHPEN ERCDELARAA AMNPTLEDTG DATA SEQUENCE YQVEV 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.319 176.300 0.032 0.000 1.140 1 M CA 0.000 55.315 55.300 0.024 0.000 0.988 1 M CB 0.000 32.613 32.600 0.021 0.000 1.302 2 L N 0.339 121.584 121.223 0.037 0.000 3.260 2 L HA 0.589 4.927 4.340 -0.003 0.000 0.171 2 L C 0.376 177.267 176.870 0.036 0.000 1.315 2 L CA -0.335 54.531 54.840 0.043 0.000 0.886 2 L CB 0.156 42.256 42.059 0.068 0.000 1.431 2 L HN 0.668 nan 8.230 nan 0.000 0.583 3 K N 0.181 120.600 120.400 0.032 0.000 2.606 3 K HA 0.171 4.490 4.320 -0.003 0.000 0.259 3 K C -0.109 176.512 176.600 0.035 0.000 1.001 3 K CA -0.390 55.916 56.287 0.032 0.000 0.881 3 K CB 1.785 34.241 32.500 -0.073 0.000 1.288 3 K HN 0.109 nan 8.250 nan 0.000 0.452 4 Q N 0.982 120.840 119.800 0.096 0.000 1.800 4 Q HA -0.097 4.242 4.340 -0.003 0.000 0.289 4 Q C 0.209 176.225 176.000 0.026 0.000 1.015 4 Q CA 1.748 57.586 55.803 0.058 0.000 0.890 4 Q CB -0.538 28.243 28.738 0.072 0.000 0.958 4 Q HN 0.570 nan 8.270 nan 0.000 0.416 5 V N 1.208 121.192 119.914 0.116 0.000 3.605 5 V HA -0.247 3.872 4.120 -0.003 0.000 0.515 5 V C -0.503 175.544 176.094 -0.077 0.000 0.682 5 V CA 0.923 63.254 62.300 0.052 0.000 2.069 5 V CB -0.501 31.291 31.823 -0.053 0.000 2.488 5 V HN 0.494 nan 8.190 nan 0.000 0.512 6 E N 4.106 124.247 120.200 -0.099 0.000 2.222 6 E HA 0.783 5.131 4.350 -0.003 0.000 0.267 6 E C -0.706 175.688 176.600 -0.343 0.000 0.884 6 E CA -0.866 55.368 56.400 -0.277 0.000 0.764 6 E CB 2.705 32.252 29.700 -0.256 0.000 1.169 6 E HN 0.571 nan 8.360 nan 0.000 0.413 7 I N 3.097 123.344 120.570 -0.539 0.000 2.499 7 I HA 0.371 4.539 4.170 -0.003 0.000 0.288 7 I C -1.278 174.529 176.117 -0.517 0.000 1.048 7 I CA -0.702 60.368 61.300 -0.382 0.000 1.062 7 I CB 1.125 38.979 38.000 -0.243 0.000 1.238 7 I HN 0.409 nan 8.210 nan 0.000 0.426 8 F N 3.552 123.529 119.950 0.045 0.000 2.482 8 F HA 0.595 5.120 4.527 -0.003 0.000 0.331 8 F C 0.474 176.335 175.800 0.101 0.000 1.115 8 F CA -0.613 57.431 58.000 0.074 0.000 0.955 8 F CB 2.231 41.283 39.000 0.087 0.000 1.136 8 F HN 0.335 nan 8.300 nan 0.000 0.452 9 T N -0.930 113.788 114.554 0.272 0.000 2.906 9 T HA 0.769 5.117 4.350 -0.003 0.000 0.295 9 T C -1.740 173.098 174.700 0.229 0.000 1.075 9 T CA -0.668 61.569 62.100 0.227 0.000 1.005 9 T CB 2.578 71.547 68.868 0.168 0.000 1.136 9 T HN 0.507 nan 8.240 nan 0.000 0.498 10 D N -0.970 119.562 120.400 0.219 0.000 2.745 10 D HA 0.558 5.196 4.640 -0.003 0.000 0.221 10 D C -0.553 175.870 176.300 0.205 0.000 1.237 10 D CA -0.096 54.024 54.000 0.200 0.000 0.781 10 D CB 1.775 42.684 40.800 0.182 0.000 1.575 10 D HN 1.023 nan 8.370 nan 0.000 0.482 11 G N 0.322 109.225 108.800 0.172 0.000 2.473 11 G HA2 0.646 4.605 3.960 -0.003 0.000 0.321 11 G HA3 0.646 4.605 3.960 -0.003 0.000 0.321 11 G C -1.188 173.781 174.900 0.114 0.000 1.200 11 G CA -0.573 44.622 45.100 0.159 0.000 0.963 11 G HN 0.383 nan 8.290 nan 0.000 0.483 12 S N -1.461 114.295 115.700 0.094 0.000 2.537 12 S HA 0.588 5.056 4.470 -0.003 0.000 0.271 12 S C -1.527 173.095 174.600 0.038 0.000 1.148 12 S CA -0.547 57.689 58.200 0.060 0.000 0.868 12 S CB 1.338 64.574 63.200 0.060 0.000 1.115 12 S HN 1.264 nan 8.310 nan 0.000 0.461 13 C N 4.953 124.262 119.300 0.015 0.000 2.880 13 C HA 0.571 5.029 4.460 -0.003 0.000 0.320 13 C C 0.848 175.835 174.990 -0.005 0.000 1.176 13 C CA -0.597 58.419 59.018 -0.004 0.000 1.390 13 C CB 0.534 28.252 27.740 -0.037 0.000 1.846 13 C HN 1.013 nan 8.230 nan 0.000 0.478 14 L N 3.650 124.869 121.223 -0.006 0.000 2.554 14 L HA 0.338 4.677 4.340 -0.003 0.000 0.226 14 L C 1.364 178.228 176.870 -0.009 0.000 1.137 14 L CA 1.141 55.978 54.840 -0.005 0.000 0.863 14 L CB -0.324 41.734 42.059 -0.002 0.000 0.985 14 L HN 0.922 nan 8.230 nan 0.000 0.451 15 G N -1.178 107.610 108.800 -0.020 0.000 2.871 15 G HA2 0.294 4.252 3.960 -0.003 0.000 0.282 15 G HA3 0.294 4.252 3.960 -0.003 0.000 0.282 15 G C -1.509 173.370 174.900 -0.035 0.000 1.212 15 G CA -0.371 44.717 45.100 -0.021 0.000 0.812 15 G HN -0.038 nan 8.290 nan 0.000 0.547 16 N N 0.985 119.666 118.700 -0.032 0.000 2.946 16 N HA 0.356 5.094 4.740 -0.003 0.000 0.213 16 N C -2.636 172.867 175.510 -0.012 0.000 1.440 16 N CA -0.704 52.323 53.050 -0.039 0.000 0.745 16 N CB 1.381 39.856 38.487 -0.020 0.000 1.471 16 N HN 0.499 nan 8.380 nan 0.000 0.569 17 P HA 0.809 nan 4.420 nan 0.000 0.280 17 P C -0.075 177.183 177.300 -0.070 0.000 1.272 17 P CA -0.327 62.700 63.100 -0.123 0.000 0.819 17 P CB 1.788 33.351 31.700 -0.229 0.000 1.122 18 G N -0.732 108.013 108.800 -0.092 0.000 2.430 18 G HA2 0.421 4.380 3.960 -0.003 0.000 0.300 18 G HA3 0.421 4.380 3.960 -0.003 0.000 0.300 18 G C -3.402 171.478 174.900 -0.033 0.000 1.330 18 G CA -0.912 44.164 45.100 -0.040 0.000 0.813 18 G HN 0.265 nan 8.290 nan 0.000 0.487 19 P HA 0.418 nan 4.420 nan 0.000 0.265 19 P C 0.340 177.650 177.300 0.017 0.000 1.193 19 P CA 0.735 63.844 63.100 0.016 0.000 0.765 19 P CB 1.224 32.931 31.700 0.011 0.000 0.823 20 G N 1.061 109.892 108.800 0.052 0.000 2.708 20 G HA2 0.751 4.710 3.960 -0.003 0.000 0.289 20 G HA3 0.751 4.710 3.960 -0.003 0.000 0.289 20 G C -1.212 173.759 174.900 0.118 0.000 1.416 20 G CA -0.660 44.474 45.100 0.057 0.000 0.829 20 G HN 0.662 nan 8.290 nan 0.000 0.480 21 G N -1.733 107.132 108.800 0.109 0.000 2.608 21 G HA2 0.745 4.703 3.960 -0.003 0.000 0.291 21 G HA3 0.745 4.703 3.960 -0.003 0.000 0.291 21 G C -1.738 173.246 174.900 0.140 0.000 1.425 21 G CA -0.384 44.775 45.100 0.097 0.000 0.787 21 G HN 1.510 nan 8.290 nan 0.000 0.484 22 Y N -1.585 118.800 120.300 0.141 0.000 2.581 22 Y HA 0.863 5.412 4.550 -0.003 0.000 0.345 22 Y C 0.014 175.991 175.900 0.128 0.000 1.036 22 Y CA -1.600 56.572 58.100 0.120 0.000 1.042 22 Y CB 1.761 40.289 38.460 0.113 0.000 1.289 22 Y HN 0.931 nan 8.280 nan 0.000 0.471 23 G N 0.429 109.453 108.800 0.374 0.000 2.591 23 G HA2 0.809 4.768 3.960 -0.003 0.000 0.306 23 G HA3 0.809 4.768 3.960 -0.003 0.000 0.306 23 G C -1.903 173.211 174.900 0.357 0.000 1.334 23 G CA -0.673 44.603 45.100 0.293 0.000 0.981 23 G HN 1.300 nan 8.290 nan 0.000 0.491 24 A N 1.330 124.372 122.820 0.371 0.000 2.566 24 A HA 0.775 5.094 4.320 -0.003 0.000 0.297 24 A C -1.323 176.490 177.584 0.382 0.000 1.059 24 A CA -0.492 51.766 52.037 0.367 0.000 0.691 24 A CB 1.190 20.404 19.000 0.356 0.000 1.282 24 A HN 0.709 nan 8.150 nan 0.000 0.401 25 I N 1.866 122.647 120.570 0.352 0.000 2.498 25 I HA 0.438 4.606 4.170 -0.003 0.000 0.290 25 I C -1.233 175.077 176.117 0.322 0.000 1.032 25 I CA -0.841 60.647 61.300 0.313 0.000 1.073 25 I CB 2.027 40.206 38.000 0.298 0.000 1.251 25 I HN 0.579 nan 8.210 nan 0.000 0.426 26 L N 7.386 128.770 121.223 0.268 0.000 2.319 26 L HA 0.539 4.878 4.340 -0.003 0.000 0.281 26 L C -0.692 176.277 176.870 0.165 0.000 1.005 26 L CA -0.114 54.854 54.840 0.214 0.000 0.828 26 L CB 0.999 43.241 42.059 0.306 0.000 1.227 26 L HN 0.527 nan 8.230 nan 0.000 0.415 27 R N 4.266 124.855 120.500 0.148 0.000 2.494 27 R HA 0.414 4.752 4.340 -0.003 0.000 0.305 27 R C -2.140 174.263 176.300 0.172 0.000 0.959 27 R CA -0.697 55.494 56.100 0.152 0.000 0.864 27 R CB 1.728 32.141 30.300 0.189 0.000 1.159 27 R HN 0.696 nan 8.270 nan 0.000 0.446 28 Y N 3.869 124.177 120.300 0.013 0.000 2.307 28 Y HA 0.264 4.812 4.550 -0.003 0.000 0.323 28 Y C -0.558 175.341 175.900 -0.001 0.000 1.100 28 Y CA -0.759 57.339 58.100 -0.004 0.000 1.140 28 Y CB 0.916 39.373 38.460 -0.006 0.000 1.159 28 Y HN 0.755 nan 8.280 nan 0.000 0.436 29 R N 4.765 124.966 120.500 -0.499 0.000 3.092 29 R HA -0.251 4.087 4.340 -0.003 0.000 0.245 29 R C 1.094 177.261 176.300 -0.223 0.000 0.881 29 R CA 1.315 57.148 56.100 -0.444 0.000 0.614 29 R CB -1.607 28.262 30.300 -0.718 0.000 1.128 29 R HN 1.508 nan 8.270 nan 0.000 0.483 30 G N -0.095 108.635 108.800 -0.117 0.000 2.550 30 G HA2 -0.430 3.529 3.960 -0.003 0.000 0.233 30 G HA3 -0.430 3.529 3.960 -0.003 0.000 0.233 30 G C 0.372 175.254 174.900 -0.029 0.000 1.170 30 G CA 0.555 45.617 45.100 -0.062 0.000 0.693 30 G HN 0.501 nan 8.290 nan 0.000 0.512 31 R N 1.589 122.072 120.500 -0.029 0.000 2.640 31 R HA 0.456 4.794 4.340 -0.003 0.000 0.270 31 R C 0.116 176.446 176.300 0.050 0.000 1.024 31 R CA 0.778 56.891 56.100 0.022 0.000 1.085 31 R CB 0.423 30.765 30.300 0.069 0.000 0.963 31 R HN 0.538 nan 8.270 nan 0.000 0.426 32 E N 1.670 121.892 120.200 0.037 0.000 2.290 32 E HA 0.227 4.576 4.350 -0.003 0.000 0.274 32 E C -1.405 175.195 176.600 -0.000 0.000 0.889 32 E CA -0.651 55.774 56.400 0.042 0.000 0.760 32 E CB 1.435 31.154 29.700 0.031 0.000 1.206 32 E HN 0.327 nan 8.360 nan 0.000 0.419 33 K N 1.866 122.259 120.400 -0.012 0.000 2.259 33 K HA 0.496 4.814 4.320 -0.003 0.000 0.252 33 K C -1.092 175.361 176.600 -0.244 0.000 0.936 33 K CA -0.712 55.478 56.287 -0.160 0.000 0.810 33 K CB 2.213 34.600 32.500 -0.188 0.000 1.143 33 K HN 0.336 nan 8.250 nan 0.000 0.427 34 T N 2.340 116.666 114.554 -0.381 0.000 2.829 34 T HA 0.550 4.899 4.350 -0.003 0.000 0.280 34 T C -0.936 173.465 174.700 -0.499 0.000 0.999 34 T CA -0.570 61.362 62.100 -0.279 0.000 0.983 34 T CB 0.374 69.172 68.868 -0.117 0.000 0.968 34 T HN 0.228 nan 8.240 nan 0.000 0.446 35 F N 1.204 121.227 119.950 0.122 0.000 2.551 35 F HA 0.744 5.270 4.527 -0.002 0.000 0.316 35 F C 0.510 176.415 175.800 0.175 0.000 1.089 35 F CA -0.715 57.389 58.000 0.173 0.000 0.915 35 F CB 2.331 41.476 39.000 0.241 0.000 1.186 35 F HN 0.524 nan 8.300 nan 0.000 0.456 36 S N 1.663 117.501 115.700 0.230 0.000 2.556 36 S HA 0.866 5.335 4.470 -0.003 0.000 0.280 36 S C -1.750 172.658 174.600 -0.320 0.000 1.141 36 S CA -0.261 57.857 58.200 -0.136 0.000 0.883 36 S CB 1.217 64.377 63.200 -0.067 0.000 1.103 36 S HN 1.246 nan 8.310 nan 0.000 0.453 37 A N 2.139 124.534 122.820 -0.708 0.000 2.594 37 A HA 0.868 5.187 4.320 -0.003 0.000 0.296 37 A C -0.287 177.039 177.584 -0.431 0.000 1.061 37 A CA -0.200 51.550 52.037 -0.478 0.000 0.689 37 A CB 1.129 19.954 19.000 -0.292 0.000 1.280 37 A HN 1.425 nan 8.150 nan 0.000 0.406 38 G N -0.154 108.413 108.800 -0.387 0.000 2.482 38 G HA2 0.649 4.607 3.960 -0.003 0.000 0.317 38 G HA3 0.649 4.607 3.960 -0.003 0.000 0.317 38 G C -1.616 173.038 174.900 -0.409 0.000 1.241 38 G CA -0.408 44.557 45.100 -0.225 0.000 0.967 38 G HN 0.529 nan 8.290 nan 0.000 0.482 39 Y N 0.034 120.319 120.300 -0.024 0.000 2.446 39 Y HA 0.359 4.908 4.550 -0.002 0.000 0.345 39 Y C 1.789 177.681 175.900 -0.013 0.000 0.984 39 Y CA -0.435 57.662 58.100 -0.005 0.000 1.058 39 Y CB 2.349 40.817 38.460 0.013 0.000 1.220 39 Y HN 0.682 nan 8.280 nan 0.000 0.455 40 T N -1.106 113.520 114.554 0.119 0.000 2.788 40 T HA -0.120 4.229 4.350 -0.003 0.000 0.268 40 T C 0.692 175.429 174.700 0.063 0.000 1.044 40 T CA 1.123 63.264 62.100 0.068 0.000 1.139 40 T CB 0.051 68.952 68.868 0.055 0.000 0.867 40 T HN 0.551 nan 8.240 nan 0.000 0.454 41 R N 0.157 120.704 120.500 0.078 0.000 2.569 41 R HA 0.510 4.849 4.340 -0.003 0.000 0.293 41 R C -1.145 175.096 176.300 -0.097 0.000 1.186 41 R CA -0.165 55.945 56.100 0.017 0.000 0.956 41 R CB 1.729 32.077 30.300 0.080 0.000 1.196 41 R HN 0.265 nan 8.270 nan 0.000 0.444 42 T N 0.610 115.015 114.554 -0.248 0.000 2.612 42 T HA 0.538 4.887 4.350 -0.003 0.000 0.296 42 T C -1.233 173.184 174.700 -0.472 0.000 1.148 42 T CA -0.028 61.785 62.100 -0.479 0.000 1.077 42 T CB 1.426 70.140 68.868 -0.256 0.000 1.591 42 T HN 0.595 nan 8.240 nan 0.000 0.479 43 T N -0.598 113.722 114.554 -0.390 0.000 2.901 43 T HA 0.443 4.791 4.350 -0.003 0.000 0.293 43 T C 0.826 175.427 174.700 -0.166 0.000 1.084 43 T CA -0.414 61.530 62.100 -0.261 0.000 1.008 43 T CB 1.567 70.281 68.868 -0.257 0.000 1.170 43 T HN 0.591 nan 8.240 nan 0.000 0.509 44 N N 1.079 119.705 118.700 -0.122 0.000 2.043 44 N HA -0.154 4.584 4.740 -0.003 0.000 0.193 44 N C 1.614 177.060 175.510 -0.105 0.000 1.037 44 N CA 2.284 55.289 53.050 -0.075 0.000 0.851 44 N CB -0.503 37.956 38.487 -0.047 0.000 1.027 44 N HN 0.707 nan 8.380 nan 0.000 0.422 45 N N -0.486 118.076 118.700 -0.229 0.000 2.061 45 N HA -0.168 4.571 4.740 -0.003 0.000 0.193 45 N C 1.719 177.105 175.510 -0.206 0.000 1.030 45 N CA 1.052 53.846 53.050 -0.427 0.000 0.856 45 N CB -0.104 37.766 38.487 -1.029 0.000 1.023 45 N HN 0.287 nan 8.380 nan 0.000 0.424 46 R N 0.122 120.517 120.500 -0.176 0.000 2.092 46 R HA 0.042 4.380 4.340 -0.003 0.000 0.231 46 R C 2.139 178.368 176.300 -0.119 0.000 1.119 46 R CA 0.944 56.962 56.100 -0.137 0.000 0.970 46 R CB -0.078 30.134 30.300 -0.147 0.000 0.864 46 R HN 0.242 nan 8.270 nan 0.000 0.440 47 M N 0.093 119.647 119.600 -0.076 0.000 2.159 47 M HA -0.077 4.401 4.480 -0.003 0.000 0.263 47 M C 2.380 178.708 176.300 0.047 0.000 1.063 47 M CA 1.400 56.715 55.300 0.024 0.000 1.110 47 M CB -0.886 31.763 32.600 0.081 0.000 1.374 47 M HN 0.180 nan 8.290 nan 0.000 0.411 48 A N 0.272 123.116 122.820 0.040 0.000 1.902 48 A HA -0.112 4.207 4.320 -0.003 0.000 0.217 48 A C 2.305 179.903 177.584 0.022 0.000 1.181 48 A CA 1.208 53.295 52.037 0.085 0.000 0.623 48 A CB -0.802 18.289 19.000 0.151 0.000 0.818 48 A HN 0.460 nan 8.150 nan 0.000 0.443 49 L N -1.935 119.252 121.223 -0.060 0.000 2.027 49 L HA -0.185 4.153 4.340 -0.003 0.000 0.206 49 L C 2.755 179.511 176.870 -0.191 0.000 1.074 49 L CA 1.658 56.389 54.840 -0.181 0.000 0.745 49 L CB -0.464 41.395 42.059 -0.334 0.000 0.898 49 L HN 0.419 nan 8.230 nan 0.000 0.433 50 M N 0.160 119.621 119.600 -0.230 0.000 2.073 50 M HA -0.236 4.242 4.480 -0.003 0.000 0.258 50 M C 2.380 178.341 176.300 -0.566 0.000 1.070 50 M CA 2.232 57.299 55.300 -0.388 0.000 1.103 50 M CB -0.530 31.824 32.600 -0.411 0.000 1.321 50 M HN 0.243 nan 8.290 nan 0.000 0.405 51 A N -0.376 122.156 122.820 -0.481 0.000 1.884 51 A HA -0.192 4.127 4.320 -0.003 0.000 0.219 51 A C 2.367 179.838 177.584 -0.187 0.000 1.197 51 A CA 2.832 54.684 52.037 -0.309 0.000 0.637 51 A CB -1.639 17.393 19.000 0.053 0.000 0.827 51 A HN 0.677 nan 8.150 nan 0.000 0.450 52 A N -0.548 122.216 122.820 -0.093 0.000 1.902 52 A HA -0.063 4.256 4.320 -0.003 0.000 0.217 52 A C 2.152 179.670 177.584 -0.110 0.000 1.181 52 A CA 1.552 53.565 52.037 -0.041 0.000 0.623 52 A CB -0.598 18.459 19.000 0.096 0.000 0.818 52 A HN 0.529 nan 8.150 nan 0.000 0.443 53 I N -0.469 120.008 120.570 -0.156 0.000 2.226 53 I HA -0.203 3.965 4.170 -0.003 0.000 0.245 53 I C 2.310 178.293 176.117 -0.223 0.000 1.100 53 I CA 1.067 62.274 61.300 -0.155 0.000 1.374 53 I CB -0.263 37.642 38.000 -0.159 0.000 1.057 53 I HN 0.153 nan 8.210 nan 0.000 0.413 54 V N 0.955 120.666 119.914 -0.338 0.000 2.343 54 V HA -0.274 3.844 4.120 -0.003 0.000 0.247 54 V C 2.669 178.365 176.094 -0.663 0.000 1.051 54 V CA 1.975 64.007 62.300 -0.448 0.000 1.036 54 V CB -1.016 30.523 31.823 -0.472 0.000 0.654 54 V HN 0.484 nan 8.190 nan 0.000 0.451 55 A N -0.275 122.225 122.820 -0.532 0.000 1.873 55 A HA -0.099 4.220 4.320 -0.003 0.000 0.215 55 A C 2.229 179.639 177.584 -0.290 0.000 1.186 55 A CA 1.583 53.347 52.037 -0.454 0.000 0.616 55 A CB -0.503 18.406 19.000 -0.152 0.000 0.823 55 A HN 0.465 nan 8.150 nan 0.000 0.442 56 L N -0.636 120.461 121.223 -0.210 0.000 2.017 56 L HA -0.204 4.134 4.340 -0.003 0.000 0.208 56 L C 2.504 179.334 176.870 -0.067 0.000 1.073 56 L CA 1.713 56.473 54.840 -0.134 0.000 0.745 56 L CB -0.650 41.380 42.059 -0.049 0.000 0.894 56 L HN 0.465 nan 8.230 nan 0.000 0.432 57 E N -0.083 120.063 120.200 -0.091 0.000 2.401 57 E HA -0.175 4.174 4.350 -0.003 0.000 0.199 57 E C 1.938 178.506 176.600 -0.054 0.000 1.023 57 E CA 0.747 57.119 56.400 -0.048 0.000 0.859 57 E CB -0.053 29.605 29.700 -0.070 0.000 0.780 57 E HN 0.480 nan 8.360 nan 0.000 0.523 58 A N 0.649 123.395 122.820 -0.123 0.000 2.208 58 A HA 0.044 4.362 4.320 -0.003 0.000 0.209 58 A C 0.885 178.475 177.584 0.009 0.000 1.161 58 A CA 0.079 52.089 52.037 -0.046 0.000 0.782 58 A CB -0.074 18.888 19.000 -0.064 0.000 0.816 58 A HN 0.073 nan 8.150 nan 0.000 0.477 59 L N 0.087 121.301 121.223 -0.015 0.000 2.278 59 L HA 0.243 4.582 4.340 -0.003 0.000 0.287 59 L C 0.751 177.659 176.870 0.063 0.000 1.072 59 L CA -0.532 54.300 54.840 -0.014 0.000 0.819 59 L CB 1.018 42.991 42.059 -0.142 0.000 1.176 59 L HN -0.029 nan 8.230 nan 0.000 0.435 60 K N 1.758 122.173 120.400 0.024 0.000 2.476 60 K HA 0.104 4.422 4.320 -0.003 0.000 0.196 60 K C -0.256 176.351 176.600 0.011 0.000 1.025 60 K CA 0.143 56.442 56.287 0.021 0.000 1.138 60 K CB 0.029 32.528 32.500 -0.002 0.000 0.860 60 K HN 0.549 nan 8.250 nan 0.000 0.515 61 E N -1.397 118.835 120.200 0.054 0.000 2.416 61 E HA 0.149 4.498 4.350 -0.003 0.000 0.280 61 E C -1.368 175.361 176.600 0.216 0.000 1.055 61 E CA -0.696 55.718 56.400 0.024 0.000 0.825 61 E CB 0.532 30.199 29.700 -0.054 0.000 1.312 61 E HN 0.249 nan 8.360 nan 0.000 0.452 62 H N 0.695 119.821 119.070 0.092 0.000 3.004 62 H HA 0.308 4.862 4.556 -0.002 0.000 0.316 62 H C -0.340 175.080 175.328 0.153 0.000 1.014 62 H CA -0.302 55.843 56.048 0.161 0.000 1.454 62 H CB 0.302 30.085 29.762 0.035 0.000 1.472 62 H HN 0.351 nan 8.280 nan 0.000 0.571 63 C N 2.082 121.589 119.300 0.346 0.000 3.028 63 C HA 0.205 4.664 4.460 -0.003 0.000 0.338 63 C C 0.408 175.416 174.990 0.031 0.000 1.366 63 C CA -0.830 58.226 59.018 0.064 0.000 1.610 63 C CB 1.750 29.416 27.740 -0.123 0.000 2.063 63 C HN 0.802 nan 8.230 nan 0.000 0.463 64 E N 0.764 120.948 120.200 -0.027 0.000 2.989 64 E HA 0.291 4.639 4.350 -0.003 0.000 0.224 64 E C -0.826 175.711 176.600 -0.105 0.000 1.175 64 E CA -0.074 56.300 56.400 -0.044 0.000 1.300 64 E CB 0.661 30.347 29.700 -0.023 0.000 1.422 64 E HN 0.382 nan 8.360 nan 0.000 0.439 65 V N 2.171 121.988 119.914 -0.161 0.000 2.673 65 V HA -0.009 4.109 4.120 -0.003 0.000 0.303 65 V C 0.498 176.419 176.094 -0.289 0.000 1.046 65 V CA 0.517 62.669 62.300 -0.247 0.000 1.126 65 V CB 0.401 32.030 31.823 -0.324 0.000 0.934 65 V HN 0.493 nan 8.190 nan 0.000 0.487 66 I N 5.816 126.197 120.570 -0.315 0.000 2.428 66 I HA 0.320 4.489 4.170 -0.003 0.000 0.279 66 I C -0.249 175.597 176.117 -0.451 0.000 1.040 66 I CA -0.163 60.931 61.300 -0.343 0.000 1.171 66 I CB 1.022 38.859 38.000 -0.270 0.000 1.312 66 I HN 0.433 nan 8.210 nan 0.000 0.470 67 L N 5.240 126.134 121.223 -0.550 0.000 2.295 67 L HA 0.275 4.614 4.340 -0.003 0.000 0.288 67 L C 0.434 177.086 176.870 -0.364 0.000 1.079 67 L CA 0.084 54.588 54.840 -0.561 0.000 0.830 67 L CB 1.039 42.532 42.059 -0.944 0.000 1.200 67 L HN 0.516 nan 8.230 nan 0.000 0.438 68 S N 3.338 118.891 115.700 -0.245 0.000 2.429 68 S HA 0.587 5.055 4.470 -0.003 0.000 0.302 68 S C -0.419 174.284 174.600 0.172 0.000 1.115 68 S CA -0.309 57.887 58.200 -0.007 0.000 1.095 68 S CB 1.120 64.398 63.200 0.130 0.000 0.987 68 S HN 0.668 nan 8.310 nan 0.000 0.474 69 T N 2.239 116.943 114.554 0.250 0.000 2.932 69 T HA 0.379 4.728 4.350 -0.003 0.000 0.318 69 T C -0.802 174.100 174.700 0.337 0.000 1.265 69 T CA -0.618 61.672 62.100 0.316 0.000 1.036 69 T CB 1.348 70.448 68.868 0.385 0.000 1.209 69 T HN 0.700 nan 8.240 nan 0.000 0.484 70 D N 1.499 122.057 120.400 0.263 0.000 2.368 70 D HA 0.171 4.810 4.640 -0.003 0.000 0.218 70 D C 0.683 177.106 176.300 0.205 0.000 1.112 70 D CA -0.192 53.946 54.000 0.229 0.000 0.834 70 D CB 0.132 41.044 40.800 0.188 0.000 0.953 70 D HN 0.308 nan 8.370 nan 0.000 0.505 71 S N 0.515 116.351 115.700 0.228 0.000 2.465 71 S HA -0.033 4.435 4.470 -0.003 0.000 0.280 71 S C 1.080 175.752 174.600 0.119 0.000 1.232 71 S CA -0.465 57.847 58.200 0.186 0.000 1.066 71 S CB 0.947 64.278 63.200 0.219 0.000 0.929 71 S HN 0.167 nan 8.310 nan 0.000 0.494 72 Q N 4.114 123.964 119.800 0.084 0.000 2.297 72 Q HA -0.135 4.203 4.340 -0.003 0.000 0.204 72 Q C 1.074 177.061 176.000 -0.021 0.000 0.962 72 Q CA 1.331 57.127 55.803 -0.013 0.000 0.879 72 Q CB -0.211 28.536 28.738 0.016 0.000 0.947 72 Q HN 1.004 nan 8.270 nan 0.000 0.462 73 Y N 0.233 120.520 120.300 -0.022 0.000 2.184 73 Y HA -0.164 4.383 4.550 -0.004 0.000 0.290 73 Y C 2.108 178.015 175.900 0.012 0.000 1.129 73 Y CA 1.362 59.486 58.100 0.040 0.000 1.144 73 Y CB -0.303 38.254 38.460 0.162 0.000 0.995 73 Y HN -0.120 nan 8.280 nan 0.000 0.513 74 V N 1.218 121.148 119.914 0.027 0.000 2.343 74 V HA -0.285 3.833 4.120 -0.003 0.000 0.247 74 V C 2.535 178.425 176.094 -0.340 0.000 1.051 74 V CA 2.231 64.513 62.300 -0.030 0.000 1.036 74 V CB -0.775 31.124 31.823 0.127 0.000 0.654 74 V HN 0.349 nan 8.190 nan 0.000 0.451 75 R N 0.282 120.435 120.500 -0.577 0.000 2.075 75 R HA -0.243 4.095 4.340 -0.003 0.000 0.230 75 R C 2.480 178.171 176.300 -1.016 0.000 1.140 75 R CA 2.223 57.548 56.100 -1.290 0.000 0.928 75 R CB -0.506 28.948 30.300 -1.410 0.000 0.834 75 R HN 0.565 nan 8.270 nan 0.000 0.429 76 Q N -0.590 118.696 119.800 -0.857 0.000 2.376 76 Q HA -0.129 4.209 4.340 -0.003 0.000 0.211 76 Q C 1.504 176.546 176.000 -1.597 0.000 0.986 76 Q CA 1.685 56.888 55.803 -1.000 0.000 0.886 76 Q CB -0.114 28.160 28.738 -0.774 0.000 0.927 76 Q HN 0.585 nan 8.270 nan 0.000 0.457 77 G N 0.445 108.449 108.800 -1.326 0.000 2.437 77 G HA2 -0.079 3.879 3.960 -0.003 0.000 0.212 77 G HA3 -0.079 3.879 3.960 -0.003 0.000 0.212 77 G C 1.316 175.719 174.900 -0.828 0.000 1.174 77 G CA 0.208 44.549 45.100 -1.265 0.000 0.811 77 G HN 0.295 nan 8.290 nan 0.000 0.537 78 I N 2.339 122.578 120.570 -0.552 0.000 2.394 78 I HA -0.059 4.109 4.170 -0.003 0.000 0.251 78 I C 2.599 178.469 176.117 -0.413 0.000 1.136 78 I CA 1.837 62.892 61.300 -0.407 0.000 1.425 78 I CB -1.133 36.545 38.000 -0.535 0.000 1.079 78 I HN 0.340 nan 8.210 nan 0.000 0.425 79 T N -3.297 110.937 114.554 -0.533 0.000 3.134 79 T HA 0.255 4.603 4.350 -0.003 0.000 0.260 79 T C 1.147 175.585 174.700 -0.436 0.000 1.027 79 T CA -0.030 61.823 62.100 -0.412 0.000 0.913 79 T CB 0.459 69.090 68.868 -0.395 0.000 1.046 79 T HN 0.364 nan 8.240 nan 0.000 0.553 80 Q N -1.649 117.806 119.800 -0.574 0.000 2.225 80 Q HA 0.224 4.562 4.340 -0.003 0.000 0.230 80 Q C 0.700 176.477 176.000 -0.371 0.000 0.729 80 Q CA -0.291 55.217 55.803 -0.490 0.000 0.918 80 Q CB 0.562 28.933 28.738 -0.611 0.000 1.262 80 Q HN 0.469 nan 8.270 nan 0.000 0.473 81 W N 0.191 121.056 121.300 -0.725 0.000 3.127 81 W HA 0.239 4.894 4.660 -0.007 0.000 0.248 81 W C 1.802 177.497 176.519 -1.374 0.000 1.058 81 W CA -0.480 56.134 57.345 -1.218 0.000 1.783 81 W CB -1.081 27.288 29.460 -1.819 0.000 1.030 81 W HN 0.044 nan 8.180 nan 0.000 0.653 82 I N 1.463 121.493 120.570 -0.899 0.000 2.141 82 I HA -0.416 3.753 4.170 -0.003 0.000 0.243 82 I C 2.562 178.512 176.117 -0.278 0.000 1.035 82 I CA 2.669 63.715 61.300 -0.424 0.000 1.302 82 I CB -1.174 36.737 38.000 -0.147 0.000 1.006 82 I HN 0.059 nan 8.210 nan 0.000 0.413 83 H N 0.902 119.788 119.070 -0.307 0.000 2.319 83 H HA -0.178 4.376 4.556 -0.004 0.000 0.297 83 H C 2.054 177.238 175.328 -0.239 0.000 1.097 83 H CA 2.483 58.398 56.048 -0.221 0.000 1.285 83 H CB -0.234 29.419 29.762 -0.182 0.000 1.368 83 H HN 0.469 nan 8.280 nan 0.000 0.495 84 N N -0.425 118.115 118.700 -0.268 0.000 2.142 84 N HA -0.168 4.570 4.740 -0.003 0.000 0.186 84 N C 1.815 177.181 175.510 -0.240 0.000 1.023 84 N CA 1.087 53.979 53.050 -0.264 0.000 0.852 84 N CB -0.554 37.792 38.487 -0.234 0.000 0.998 84 N HN 0.465 nan 8.380 nan 0.000 0.424 85 W N 2.172 123.252 121.300 -0.368 0.000 2.321 85 W HA -0.085 4.573 4.660 -0.003 0.000 0.306 85 W C 2.044 178.073 176.519 -0.816 0.000 1.217 85 W CA 0.751 57.768 57.345 -0.546 0.000 1.257 85 W CB -0.730 28.338 29.460 -0.652 0.000 1.145 85 W HN 0.205 nan 8.180 nan 0.000 0.509 86 K N -0.323 119.719 120.400 -0.597 0.000 2.211 86 K HA -0.032 4.286 4.320 -0.003 0.000 0.203 86 K C 2.187 178.566 176.600 -0.368 0.000 1.050 86 K CA 1.323 57.251 56.287 -0.599 0.000 0.945 86 K CB -0.376 31.880 32.500 -0.406 0.000 0.732 86 K HN 0.017 nan 8.250 nan 0.000 0.451 87 A N 1.226 123.855 122.820 -0.317 0.000 1.970 87 A HA -0.039 4.279 4.320 -0.003 0.000 0.216 87 A C 1.782 179.277 177.584 -0.149 0.000 1.170 87 A CA 0.819 52.723 52.037 -0.221 0.000 0.645 87 A CB -0.022 18.843 19.000 -0.225 0.000 0.816 87 A HN 0.136 nan 8.150 nan 0.000 0.447 88 R N -1.185 119.231 120.500 -0.140 0.000 2.359 88 R HA 0.250 4.589 4.340 -0.003 0.000 0.231 88 R C 0.745 177.009 176.300 -0.060 0.000 0.913 88 R CA 0.442 56.498 56.100 -0.074 0.000 1.075 88 R CB 0.155 30.435 30.300 -0.033 0.000 1.087 88 R HN 0.597 nan 8.270 nan 0.000 0.515 89 G N 1.114 109.841 108.800 -0.122 0.000 2.256 89 G HA2 -0.249 3.710 3.960 -0.003 0.000 0.272 89 G HA3 -0.249 3.710 3.960 -0.003 0.000 0.272 89 G C -0.484 174.468 174.900 0.088 0.000 1.076 89 G CA 0.025 45.102 45.100 -0.038 0.000 0.882 89 G HN 0.527 nan 8.290 nan 0.000 0.497 90 W N -2.262 119.037 121.300 -0.002 0.000 5.721 90 W HA -0.149 4.509 4.660 -0.002 0.000 0.406 90 W C 0.583 177.012 176.519 -0.150 0.000 1.576 90 W CA 0.858 58.131 57.345 -0.120 0.000 0.977 90 W CB -1.293 28.085 29.460 -0.137 0.000 2.771 90 W HN 0.400 nan 8.180 nan 0.000 1.435 91 K N -0.298 120.131 120.400 0.049 0.000 2.502 91 K HA 0.483 4.801 4.320 -0.003 0.000 0.257 91 K C 0.575 177.204 176.600 0.048 0.000 0.938 91 K CA -0.335 55.967 56.287 0.026 0.000 0.819 91 K CB 1.496 34.013 32.500 0.028 0.000 1.333 91 K HN -0.054 nan 8.250 nan 0.000 0.434 92 T N -1.823 112.746 114.554 0.025 0.000 2.701 92 T HA 0.187 4.535 4.350 -0.003 0.000 0.303 92 T C 1.432 176.145 174.700 0.021 0.000 1.030 92 T CA 0.206 62.329 62.100 0.039 0.000 1.010 92 T CB 0.661 69.531 68.868 0.004 0.000 1.007 92 T HN 0.531 nan 8.240 nan 0.000 0.532 93 A N 0.391 123.215 122.820 0.007 0.000 2.178 93 A HA -0.015 4.303 4.320 -0.003 0.000 0.218 93 A C 1.457 179.037 177.584 -0.007 0.000 1.157 93 A CA 1.174 53.208 52.037 -0.006 0.000 0.689 93 A CB -0.636 18.354 19.000 -0.017 0.000 0.787 93 A HN 0.881 nan 8.150 nan 0.000 0.465 94 D N -0.272 120.124 120.400 -0.006 0.000 2.427 94 D HA 0.109 4.748 4.640 -0.003 0.000 0.224 94 D C -0.166 176.131 176.300 -0.006 0.000 1.157 94 D CA -0.128 53.867 54.000 -0.008 0.000 0.828 94 D CB 0.184 40.978 40.800 -0.010 0.000 0.974 94 D HN 0.163 nan 8.370 nan 0.000 0.498 95 K N 0.574 120.973 120.400 -0.002 0.000 3.088 95 K HA -0.193 4.126 4.320 -0.003 0.000 0.273 95 K C -0.318 176.280 176.600 -0.003 0.000 1.111 95 K CA 0.732 57.019 56.287 -0.001 0.000 0.803 95 K CB -1.756 30.742 32.500 -0.002 0.000 1.226 95 K HN 0.406 nan 8.250 nan 0.000 0.485 96 K N 0.596 120.993 120.400 -0.006 0.000 2.182 96 K HA 0.368 4.687 4.320 -0.003 0.000 0.262 96 K C -2.580 174.008 176.600 -0.020 0.000 0.957 96 K CA -2.231 54.048 56.287 -0.013 0.000 0.842 96 K CB 1.435 33.926 32.500 -0.015 0.000 1.099 96 K HN -0.247 nan 8.250 nan 0.000 0.438 97 P HA -0.121 nan 4.420 nan 0.000 0.264 97 P C -0.394 176.863 177.300 -0.073 0.000 1.183 97 P CA -0.283 62.792 63.100 -0.042 0.000 0.763 97 P CB 0.379 32.055 31.700 -0.040 0.000 0.807 98 V N 0.810 120.642 119.914 -0.136 0.000 2.881 98 V HA 0.300 4.418 4.120 -0.003 0.000 0.303 98 V C 0.358 176.371 176.094 -0.136 0.000 1.070 98 V CA -0.746 61.421 62.300 -0.222 0.000 1.074 98 V CB 0.598 32.042 31.823 -0.631 0.000 1.012 98 V HN 0.386 nan 8.190 nan 0.000 0.482 99 K N 3.055 123.420 120.400 -0.059 0.000 2.298 99 K HA 0.209 4.527 4.320 -0.003 0.000 0.280 99 K C 0.373 177.077 176.600 0.173 0.000 1.032 99 K CA 0.168 56.489 56.287 0.057 0.000 0.958 99 K CB 0.047 32.613 32.500 0.110 0.000 0.978 99 K HN 0.952 nan 8.250 nan 0.000 0.472 100 N N 1.757 120.542 118.700 0.143 0.000 2.776 100 N HA -0.204 4.535 4.740 -0.003 0.000 0.250 100 N C 0.713 176.317 175.510 0.156 0.000 1.112 100 N CA 0.871 54.022 53.050 0.169 0.000 0.733 100 N CB -1.740 36.911 38.487 0.272 0.000 1.097 100 N HN 0.455 nan 8.380 nan 0.000 0.558 101 V N 1.380 121.312 119.914 0.029 0.000 2.453 101 V HA -0.304 3.814 4.120 -0.003 0.000 0.252 101 V C 2.256 178.256 176.094 -0.157 0.000 1.068 101 V CA 2.873 65.110 62.300 -0.106 0.000 1.070 101 V CB -0.147 31.560 31.823 -0.193 0.000 0.664 101 V HN 0.515 nan 8.190 nan 0.000 0.461 102 D N -0.279 120.056 120.400 -0.108 0.000 2.123 102 D HA -0.243 4.395 4.640 -0.003 0.000 0.196 102 D C 1.977 178.210 176.300 -0.112 0.000 0.992 102 D CA 2.123 56.051 54.000 -0.120 0.000 0.833 102 D CB -0.602 40.150 40.800 -0.080 0.000 0.954 102 D HN 0.529 nan 8.370 nan 0.000 0.455 103 L N -1.710 119.457 121.223 -0.092 0.000 2.209 103 L HA 0.085 4.423 4.340 -0.003 0.000 0.207 103 L C 2.629 179.433 176.870 -0.110 0.000 1.094 103 L CA 0.314 55.074 54.840 -0.133 0.000 0.790 103 L CB -0.440 41.503 42.059 -0.194 0.000 0.932 103 L HN 0.024 nan 8.230 nan 0.000 0.447 104 W N 0.763 122.040 121.300 -0.039 0.000 2.381 104 W HA -0.161 4.499 4.660 -0.000 0.000 0.301 104 W C 2.748 179.225 176.519 -0.071 0.000 1.205 104 W CA 0.756 58.127 57.345 0.042 0.000 1.285 104 W CB -0.001 29.504 29.460 0.075 0.000 1.133 104 W HN 0.143 nan 8.180 nan 0.000 0.521 105 Q N -0.209 119.485 119.800 -0.176 0.000 2.083 105 Q HA -0.197 4.142 4.340 -0.003 0.000 0.198 105 Q C 2.135 178.084 176.000 -0.085 0.000 0.969 105 Q CA 1.335 56.902 55.803 -0.394 0.000 0.838 105 Q CB -0.348 27.960 28.738 -0.717 0.000 0.900 105 Q HN 0.152 nan 8.270 nan 0.000 0.436 106 R N 0.882 121.338 120.500 -0.074 0.000 2.081 106 R HA -0.174 4.165 4.340 -0.003 0.000 0.235 106 R C 2.059 178.377 176.300 0.030 0.000 1.131 106 R CA 1.034 57.114 56.100 -0.033 0.000 0.960 106 R CB -0.476 29.788 30.300 -0.061 0.000 0.856 106 R HN 0.223 nan 8.270 nan 0.000 0.436 107 L N 0.778 122.042 121.223 0.069 0.000 2.017 107 L HA -0.093 4.246 4.340 -0.003 0.000 0.208 107 L C 1.620 178.633 176.870 0.238 0.000 1.073 107 L CA 2.422 57.345 54.840 0.139 0.000 0.745 107 L CB -0.936 41.213 42.059 0.150 0.000 0.894 107 L HN 0.331 nan 8.230 nan 0.000 0.432 108 D N -0.878 119.712 120.400 0.317 0.000 2.178 108 D HA -0.121 4.518 4.640 -0.003 0.000 0.202 108 D C 2.072 178.511 176.300 0.231 0.000 0.974 108 D CA 1.145 55.357 54.000 0.354 0.000 0.841 108 D CB 0.098 41.212 40.800 0.522 0.000 0.953 108 D HN 0.460 nan 8.370 nan 0.000 0.478 109 A N 0.352 123.266 122.820 0.157 0.000 1.898 109 A HA 0.120 4.439 4.320 -0.003 0.000 0.216 109 A C 2.337 179.959 177.584 0.065 0.000 1.181 109 A CA 1.709 53.803 52.037 0.095 0.000 0.620 109 A CB -0.921 18.110 19.000 0.052 0.000 0.819 109 A HN 0.297 nan 8.150 nan 0.000 0.442 110 A N -0.385 122.480 122.820 0.075 0.000 1.969 110 A HA 0.072 4.391 4.320 -0.003 0.000 0.218 110 A C 2.126 179.769 177.584 0.098 0.000 1.169 110 A CA 1.235 53.313 52.037 0.070 0.000 0.635 110 A CB -0.505 18.539 19.000 0.073 0.000 0.810 110 A HN 0.463 nan 8.150 nan 0.000 0.445 111 L N -0.721 120.586 121.223 0.139 0.000 2.005 111 L HA -0.107 4.232 4.340 -0.003 0.000 0.207 111 L C 2.712 179.628 176.870 0.077 0.000 1.072 111 L CA 1.186 56.124 54.840 0.162 0.000 0.744 111 L CB -0.821 41.395 42.059 0.262 0.000 0.895 111 L HN 0.463 nan 8.230 nan 0.000 0.433 112 G N -1.146 107.686 108.800 0.053 0.000 2.653 112 G HA2 -0.262 3.696 3.960 -0.003 0.000 0.212 112 G HA3 -0.262 3.696 3.960 -0.003 0.000 0.212 112 G C 1.417 176.222 174.900 -0.159 0.000 1.138 112 G CA 0.236 45.328 45.100 -0.014 0.000 0.782 112 G HN 0.281 nan 8.290 nan 0.000 0.535 113 Q N -0.093 119.545 119.800 -0.270 0.000 2.444 113 Q HA 0.085 4.423 4.340 -0.003 0.000 0.206 113 Q C 0.306 175.707 176.000 -0.999 0.000 0.948 113 Q CA 0.330 55.776 55.803 -0.595 0.000 0.946 113 Q CB 0.059 28.438 28.738 -0.598 0.000 1.027 113 Q HN 0.623 nan 8.270 nan 0.000 0.513 114 H N -1.667 117.325 119.070 -0.130 0.000 2.942 114 H HA 0.327 4.882 4.556 -0.003 0.000 0.316 114 H C -0.924 174.345 175.328 -0.098 0.000 1.323 114 H CA -0.815 55.164 56.048 -0.115 0.000 1.144 114 H CB 0.584 30.296 29.762 -0.084 0.000 1.866 114 H HN -0.117 nan 8.280 nan 0.000 0.545 115 Q N 1.789 121.623 119.800 0.057 0.000 2.465 115 Q HA 0.280 4.619 4.340 -0.003 0.000 0.237 115 Q C -0.044 175.930 176.000 -0.043 0.000 1.051 115 Q CA -0.493 55.310 55.803 -0.000 0.000 0.874 115 Q CB 0.733 29.468 28.738 -0.006 0.000 1.207 115 Q HN 0.320 nan 8.270 nan 0.000 0.508 116 I N 2.082 122.614 120.570 -0.063 0.000 2.519 116 I HA 0.199 4.368 4.170 -0.003 0.000 0.287 116 I C 0.501 176.486 176.117 -0.221 0.000 1.047 116 I CA -0.381 60.790 61.300 -0.214 0.000 1.381 116 I CB 0.740 38.578 38.000 -0.270 0.000 1.417 116 I HN 0.240 nan 8.210 nan 0.000 0.540 117 K N 6.188 126.372 120.400 -0.360 0.000 2.616 117 K HA 0.317 4.636 4.320 -0.003 0.000 0.241 117 K C -1.706 174.652 176.600 -0.402 0.000 0.961 117 K CA -0.323 55.811 56.287 -0.255 0.000 0.942 117 K CB 0.490 32.882 32.500 -0.180 0.000 1.153 117 K HN 0.331 nan 8.250 nan 0.000 0.452 118 W N 2.599 123.692 121.300 -0.346 0.000 2.238 118 W HA 0.296 4.956 4.660 0.001 0.000 0.321 118 W C 0.314 176.316 176.519 -0.861 0.000 1.293 118 W CA -0.243 56.677 57.345 -0.709 0.000 1.204 118 W CB 0.855 29.668 29.460 -1.078 0.000 1.167 118 W HN 0.462 nan 8.180 nan 0.000 0.553 119 E N 3.488 123.343 120.200 -0.574 0.000 2.267 119 E HA 0.195 4.543 4.350 -0.003 0.000 0.248 119 E C -1.516 174.923 176.600 -0.267 0.000 0.899 119 E CA -0.741 55.429 56.400 -0.383 0.000 0.764 119 E CB 0.483 30.102 29.700 -0.135 0.000 1.227 119 E HN 0.482 nan 8.360 nan 0.000 0.421 120 W N 4.105 125.483 121.300 0.131 0.000 2.388 120 W HA 0.280 4.941 4.660 0.002 0.000 0.308 120 W C 0.033 176.589 176.519 0.062 0.000 1.263 120 W CA -1.047 56.355 57.345 0.095 0.000 1.286 120 W CB 0.755 30.244 29.460 0.049 0.000 1.294 120 W HN 0.163 nan 8.180 nan 0.000 0.493 121 V N 6.012 126.090 119.914 0.273 0.000 2.479 121 V HA -0.045 4.073 4.120 -0.003 0.000 0.281 121 V C 1.101 177.280 176.094 0.142 0.000 1.031 121 V CA -0.650 61.731 62.300 0.136 0.000 1.038 121 V CB -0.245 31.632 31.823 0.089 0.000 0.981 121 V HN 0.626 nan 8.190 nan 0.000 0.478 122 K N 4.873 125.334 120.400 0.102 0.000 3.323 122 K HA 0.225 4.543 4.320 -0.003 0.000 0.227 122 K C 1.168 177.821 176.600 0.088 0.000 1.136 122 K CA 0.263 56.606 56.287 0.092 0.000 1.540 122 K CB -0.355 32.190 32.500 0.075 0.000 2.096 122 K HN 0.596 nan 8.250 nan 0.000 0.579 123 G N 1.205 110.050 108.800 0.075 0.000 2.819 123 G HA2 -0.055 3.903 3.960 -0.003 0.000 0.272 123 G HA3 -0.055 3.903 3.960 -0.003 0.000 0.272 123 G C -0.204 174.780 174.900 0.141 0.000 0.701 123 G CA 0.450 45.605 45.100 0.091 0.000 2.095 123 G HN 0.810 nan 8.290 nan 0.000 0.577 124 H N -0.363 118.719 119.070 0.021 0.000 2.845 124 H HA -0.306 4.248 4.556 -0.003 0.000 0.296 124 H C 1.680 177.004 175.328 -0.007 0.000 1.116 124 H CA 0.694 56.749 56.048 0.012 0.000 1.162 124 H CB -1.038 28.732 29.762 0.014 0.000 1.338 124 H HN 0.617 nan 8.280 nan 0.000 0.370 125 A N 0.196 123.001 122.820 -0.025 0.000 2.728 125 A HA 0.492 4.811 4.320 -0.003 0.000 0.258 125 A C 1.579 179.052 177.584 -0.185 0.000 1.454 125 A CA 0.409 52.404 52.037 -0.071 0.000 1.146 125 A CB -0.736 18.252 19.000 -0.019 0.000 0.985 125 A HN 0.636 nan 8.150 nan 0.000 0.603 126 G N -0.785 107.842 108.800 -0.288 0.000 2.543 126 G HA2 0.469 4.428 3.960 -0.003 0.000 0.290 126 G HA3 0.469 4.428 3.960 -0.003 0.000 0.290 126 G C -0.113 174.555 174.900 -0.387 0.000 1.310 126 G CA -0.502 44.354 45.100 -0.408 0.000 1.025 126 G HN 0.570 nan 8.290 nan 0.000 0.502 127 H N -0.590 118.426 119.070 -0.091 0.000 2.499 127 H HA 0.233 4.787 4.556 -0.002 0.000 0.352 127 H C -1.529 173.683 175.328 -0.194 0.000 1.237 127 H CA -1.967 54.003 56.048 -0.131 0.000 1.343 127 H CB 0.956 30.633 29.762 -0.141 0.000 1.578 127 H HN 0.117 nan 8.280 nan 0.000 0.577 128 P HA -0.127 nan 4.420 nan 0.000 0.218 128 P C 0.933 178.131 177.300 -0.171 0.000 1.148 128 P CA 1.355 64.395 63.100 -0.100 0.000 0.822 128 P CB 0.376 32.027 31.700 -0.082 0.000 0.784 129 E N -0.602 119.397 120.200 -0.335 0.000 2.110 129 E HA -0.173 4.175 4.350 -0.003 0.000 0.193 129 E C 1.631 178.047 176.600 -0.308 0.000 0.988 129 E CA 1.299 57.391 56.400 -0.514 0.000 0.804 129 E CB -0.992 27.868 29.700 -1.401 0.000 0.745 129 E HN 0.401 nan 8.360 nan 0.000 0.458 130 N N 0.292 118.861 118.700 -0.218 0.000 2.244 130 N HA -0.121 4.617 4.740 -0.003 0.000 0.183 130 N C 1.388 176.891 175.510 -0.012 0.000 1.016 130 N CA 0.978 54.012 53.050 -0.027 0.000 0.866 130 N CB 0.081 38.558 38.487 -0.017 0.000 0.980 130 N HN 0.078 nan 8.380 nan 0.000 0.430 131 E N 0.787 120.953 120.200 -0.057 0.000 2.072 131 E HA -0.149 4.200 4.350 -0.003 0.000 0.191 131 E C 1.932 178.542 176.600 0.016 0.000 0.985 131 E CA 0.760 57.158 56.400 -0.002 0.000 0.801 131 E CB -0.221 29.469 29.700 -0.017 0.000 0.750 131 E HN 0.220 nan 8.360 nan 0.000 0.452 132 R N 1.113 121.602 120.500 -0.018 0.000 2.081 132 R HA -0.070 4.269 4.340 -0.003 0.000 0.235 132 R C 2.331 178.652 176.300 0.035 0.000 1.131 132 R CA 1.562 57.660 56.100 -0.004 0.000 0.960 132 R CB -1.073 29.206 30.300 -0.036 0.000 0.856 132 R HN 0.201 nan 8.270 nan 0.000 0.436 133 C N 0.185 119.520 119.300 0.058 0.000 2.429 133 C HA -0.093 4.366 4.460 -0.003 0.000 0.277 133 C C 2.323 177.378 174.990 0.108 0.000 1.262 133 C CA 1.173 60.259 59.018 0.113 0.000 1.733 133 C CB -1.081 26.758 27.740 0.165 0.000 2.010 133 C HN 0.669 nan 8.230 nan 0.000 0.483 134 D N 0.435 120.894 120.400 0.099 0.000 2.123 134 D HA -0.156 4.483 4.640 -0.003 0.000 0.196 134 D C 2.084 178.427 176.300 0.071 0.000 0.992 134 D CA 1.466 55.526 54.000 0.099 0.000 0.833 134 D CB -0.111 40.760 40.800 0.118 0.000 0.954 134 D HN 0.588 nan 8.370 nan 0.000 0.455 135 E N -0.282 119.951 120.200 0.055 0.000 2.072 135 E HA -0.134 4.214 4.350 -0.003 0.000 0.191 135 E C 2.409 179.025 176.600 0.028 0.000 0.985 135 E CA 0.615 57.036 56.400 0.036 0.000 0.801 135 E CB -0.109 29.605 29.700 0.025 0.000 0.750 135 E HN 0.385 nan 8.360 nan 0.000 0.452 136 L N 0.829 122.073 121.223 0.035 0.000 2.083 136 L HA -0.179 4.160 4.340 -0.003 0.000 0.209 136 L C 2.588 179.465 176.870 0.012 0.000 1.083 136 L CA 1.106 55.960 54.840 0.022 0.000 0.752 136 L CB -0.441 41.644 42.059 0.042 0.000 0.899 136 L HN 0.132 nan 8.230 nan 0.000 0.433 137 A N -0.234 122.613 122.820 0.045 0.000 1.873 137 A HA -0.148 4.170 4.320 -0.003 0.000 0.215 137 A C 2.400 180.000 177.584 0.026 0.000 1.186 137 A CA 1.152 53.216 52.037 0.046 0.000 0.616 137 A CB -0.339 18.721 19.000 0.100 0.000 0.823 137 A HN 0.227 nan 8.150 nan 0.000 0.442 138 R N -0.213 120.305 120.500 0.030 0.000 2.081 138 R HA -0.054 4.285 4.340 -0.003 0.000 0.235 138 R C 2.429 178.731 176.300 0.004 0.000 1.131 138 R CA 1.412 57.523 56.100 0.020 0.000 0.960 138 R CB -1.217 29.097 30.300 0.023 0.000 0.856 138 R HN 0.522 nan 8.270 nan 0.000 0.436 139 A N 1.435 124.254 122.820 -0.002 0.000 1.877 139 A HA -0.082 4.237 4.320 -0.003 0.000 0.216 139 A C 2.434 180.002 177.584 -0.028 0.000 1.186 139 A CA 1.941 53.970 52.037 -0.013 0.000 0.620 139 A CB -0.662 18.329 19.000 -0.015 0.000 0.822 139 A HN 0.348 nan 8.150 nan 0.000 0.443 140 A N -0.201 122.594 122.820 -0.042 0.000 1.933 140 A HA 0.155 4.474 4.320 -0.003 0.000 0.218 140 A C 2.480 180.036 177.584 -0.046 0.000 1.175 140 A CA 2.073 54.067 52.037 -0.071 0.000 0.628 140 A CB -0.997 17.926 19.000 -0.128 0.000 0.814 140 A HN 1.121 nan 8.150 nan 0.000 0.444 141 A N -1.248 121.562 122.820 -0.016 0.000 1.972 141 A HA -0.079 4.239 4.320 -0.003 0.000 0.219 141 A C 1.987 179.568 177.584 -0.006 0.000 1.169 141 A CA 1.756 53.794 52.037 0.002 0.000 0.635 141 A CB -0.389 18.619 19.000 0.015 0.000 0.810 141 A HN 0.417 nan 8.150 nan 0.000 0.446 142 M N -0.658 118.935 119.600 -0.012 0.000 2.618 142 M HA 0.090 4.569 4.480 -0.003 0.000 0.240 142 M C 0.638 176.926 176.300 -0.019 0.000 1.123 142 M CA 0.594 55.887 55.300 -0.012 0.000 1.060 142 M CB -0.853 31.741 32.600 -0.010 0.000 1.535 142 M HN 0.560 nan 8.290 nan 0.000 0.507 143 N N 1.359 120.041 118.700 -0.031 0.000 2.673 143 N HA 0.161 4.899 4.740 -0.003 0.000 0.265 143 N C -2.753 172.722 175.510 -0.059 0.000 1.709 143 N CA -0.873 52.153 53.050 -0.040 0.000 0.792 143 N CB 1.594 40.056 38.487 -0.042 0.000 1.286 143 N HN -0.039 nan 8.380 nan 0.000 0.506 144 P HA 0.093 nan 4.420 nan 0.000 0.271 144 P C 0.435 177.681 177.300 -0.091 0.000 1.220 144 P CA 0.270 63.324 63.100 -0.077 0.000 0.768 144 P CB 1.483 33.166 31.700 -0.029 0.000 0.848 145 T N 0.103 114.568 114.554 -0.149 0.000 2.986 145 T HA 0.305 4.653 4.350 -0.003 0.000 0.264 145 T C 0.604 175.223 174.700 -0.135 0.000 0.964 145 T CA -0.068 61.959 62.100 -0.122 0.000 0.895 145 T CB 0.067 68.867 68.868 -0.114 0.000 1.163 145 T HN 0.214 nan 8.240 nan 0.000 0.517 146 L N 0.471 121.559 121.223 -0.225 0.000 2.283 146 L HA 0.696 5.034 4.340 -0.003 0.000 0.259 146 L C -0.623 176.220 176.870 -0.046 0.000 1.027 146 L CA -1.237 53.496 54.840 -0.179 0.000 0.828 146 L CB 2.452 44.316 42.059 -0.324 0.000 1.380 146 L HN 0.069 nan 8.230 nan 0.000 0.425 147 E N -0.004 120.264 120.200 0.113 0.000 2.221 147 E HA 0.187 4.535 4.350 -0.003 0.000 0.268 147 E C -1.414 175.429 176.600 0.406 0.000 0.933 147 E CA -0.677 55.859 56.400 0.226 0.000 0.809 147 E CB 2.037 31.818 29.700 0.134 0.000 1.190 147 E HN 0.334 nan 8.360 nan 0.000 0.406 148 D N 1.569 122.172 120.400 0.338 0.000 2.479 148 D HA 0.027 4.665 4.640 -0.003 0.000 0.218 148 D C 0.699 177.085 176.300 0.143 0.000 1.131 148 D CA -0.232 53.860 54.000 0.153 0.000 0.916 148 D CB 0.465 41.226 40.800 -0.065 0.000 1.022 148 D HN 0.436 nan 8.370 nan 0.000 0.515 149 T N -0.461 114.166 114.554 0.122 0.000 3.118 149 T HA 0.053 4.402 4.350 -0.003 0.000 0.260 149 T C 1.747 176.477 174.700 0.051 0.000 1.139 149 T CA 0.419 62.569 62.100 0.083 0.000 1.085 149 T CB 0.153 69.061 68.868 0.067 0.000 0.934 149 T HN 0.271 nan 8.240 nan 0.000 0.518 150 G N -0.106 108.722 108.800 0.046 0.000 2.712 150 G HA2 0.091 4.049 3.960 -0.003 0.000 0.212 150 G HA3 0.091 4.049 3.960 -0.003 0.000 0.212 150 G C 0.123 175.051 174.900 0.046 0.000 1.142 150 G CA -0.492 44.619 45.100 0.019 0.000 0.789 150 G HN 0.691 nan 8.290 nan 0.000 0.535 151 Y N 1.902 122.176 120.300 -0.044 0.000 2.393 151 Y HA 0.387 4.935 4.550 -0.004 0.000 0.338 151 Y C 0.257 176.144 175.900 -0.022 0.000 1.029 151 Y CA -0.837 57.240 58.100 -0.038 0.000 1.239 151 Y CB 0.545 38.980 38.460 -0.043 0.000 1.170 151 Y HN 0.044 nan 8.280 nan 0.000 0.515 152 Q N 6.189 125.614 119.800 -0.626 0.000 2.361 152 Q HA 0.228 4.567 4.340 -0.003 0.000 0.250 152 Q C -0.491 174.878 176.000 -1.052 0.000 1.023 152 Q CA -0.658 54.778 55.803 -0.611 0.000 0.915 152 Q CB 1.213 29.776 28.738 -0.292 0.000 1.238 152 Q HN 0.580 nan 8.270 nan 0.000 0.451 153 V N 3.784 123.165 119.914 -0.888 0.000 2.539 153 V HA -0.159 3.959 4.120 -0.003 0.000 0.300 153 V C 0.886 176.838 176.094 -0.237 0.000 1.019 153 V CA 1.030 62.994 62.300 -0.559 0.000 1.160 153 V CB 0.059 31.789 31.823 -0.155 0.000 0.901 153 V HN 0.829 nan 8.190 nan 0.000 0.481 154 E N 3.659 123.832 120.200 -0.044 0.000 2.498 154 E HA 0.265 4.614 4.350 -0.003 0.000 0.203 154 E C 0.677 177.308 176.600 0.050 0.000 1.013 154 E CA -0.123 56.288 56.400 0.018 0.000 0.927 154 E CB 1.055 30.803 29.700 0.081 0.000 1.012 154 E HN 0.499 nan 8.360 nan 0.000 0.482 155 V N 0.000 119.960 119.914 0.076 0.000 2.409 155 V HA 0.000 4.118 4.120 -0.003 0.000 0.244 155 V CA 0.000 62.340 62.300 0.067 0.000 1.235 155 V CB 0.000 31.845 31.823 0.037 0.000 1.184 155 V HN 0.000 nan 8.190 nan 0.000 0.556