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 1zab_1_C DATA FIRST_RESID 9 DATA SEQUENCE AVEPEHVQRL LLSSREAKKS AYCPYSRFPV GAALLTGDGR IFSGCNIENA DATA SEQUENCE CYPLGVCAER TAIQKAISEG YKDFRAIAIS SDLQEEFISP CGACRQVMRE DATA SEQUENCE FGTDWAVYMT KPDGTFVVRT VQELLPASFG PEDLQK 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 9 A HA 0.000 nan 4.320 nan 0.000 0.244 9 A C 0.000 177.652 177.584 0.114 0.000 1.274 9 A CA 0.000 52.096 52.037 0.098 0.000 0.836 9 A CB 0.000 19.061 19.000 0.102 0.000 0.831 10 V N 1.988 121.988 119.914 0.144 0.000 2.612 10 V HA 0.374 4.494 4.120 -0.000 0.000 0.301 10 V C -0.728 175.445 176.094 0.132 0.000 1.059 10 V CA -0.745 61.637 62.300 0.137 0.000 0.886 10 V CB 1.639 33.562 31.823 0.166 0.000 1.007 10 V HN 0.770 nan 8.190 nan 0.000 0.426 11 E N 5.393 125.677 120.200 0.141 0.000 2.653 11 E HA -0.062 4.288 4.350 -0.000 0.000 0.264 11 E C -1.695 174.952 176.600 0.079 0.000 0.949 11 E CA -0.832 55.640 56.400 0.120 0.000 0.953 11 E CB 0.679 30.470 29.700 0.151 0.000 0.925 11 E HN 0.391 nan 8.360 nan 0.000 0.475 12 P HA -0.157 nan 4.420 nan 0.000 0.223 12 P C 1.186 178.477 177.300 -0.014 0.000 1.144 12 P CA 1.148 64.269 63.100 0.035 0.000 0.783 12 P CB 0.273 32.005 31.700 0.053 0.000 0.771 13 E N -1.370 118.806 120.200 -0.039 0.000 2.046 13 E HA -0.196 4.154 4.350 -0.000 0.000 0.190 13 E C 1.851 178.354 176.600 -0.162 0.000 0.982 13 E CA 0.804 57.134 56.400 -0.117 0.000 0.800 13 E CB -0.196 29.398 29.700 -0.178 0.000 0.756 13 E HN 0.328 nan 8.360 nan 0.000 0.449 14 H N -0.382 118.650 119.070 -0.063 0.000 2.389 14 H HA -0.060 4.495 4.556 -0.000 0.000 0.299 14 H C 2.273 177.507 175.328 -0.157 0.000 1.081 14 H CA 1.263 57.260 56.048 -0.086 0.000 1.345 14 H CB 0.119 29.845 29.762 -0.059 0.000 1.393 14 H HN 0.112 nan 8.280 nan 0.000 0.520 15 V N 1.166 121.022 119.914 -0.098 0.000 2.343 15 V HA -0.247 3.873 4.120 -0.000 0.000 0.247 15 V C 2.632 178.580 176.094 -0.243 0.000 1.051 15 V CA 1.980 64.078 62.300 -0.336 0.000 1.036 15 V CB -0.390 31.186 31.823 -0.412 0.000 0.654 15 V HN 0.307 nan 8.190 nan 0.000 0.451 16 Q N 0.410 120.133 119.800 -0.129 0.000 2.119 16 Q HA -0.146 4.194 4.340 -0.000 0.000 0.201 16 Q C 2.262 178.212 176.000 -0.084 0.000 0.972 16 Q CA 1.696 57.448 55.803 -0.084 0.000 0.847 16 Q CB -0.277 28.430 28.738 -0.052 0.000 0.903 16 Q HN 0.524 nan 8.270 nan 0.000 0.433 17 R N -0.461 119.986 120.500 -0.088 0.000 2.081 17 R HA -0.051 4.288 4.340 -0.000 0.000 0.235 17 R C 2.381 178.639 176.300 -0.071 0.000 1.131 17 R CA 1.454 57.510 56.100 -0.073 0.000 0.960 17 R CB -0.393 29.867 30.300 -0.067 0.000 0.856 17 R HN 0.302 nan 8.270 nan 0.000 0.436 18 L N 0.425 121.593 121.223 -0.091 0.000 2.017 18 L HA -0.218 4.122 4.340 -0.000 0.000 0.208 18 L C 2.453 179.263 176.870 -0.100 0.000 1.073 18 L CA 0.877 55.655 54.840 -0.103 0.000 0.745 18 L CB -0.496 41.460 42.059 -0.172 0.000 0.894 18 L HN 0.217 nan 8.230 nan 0.000 0.432 19 L N -0.024 121.124 121.223 -0.126 0.000 1.989 19 L HA -0.243 4.097 4.340 -0.000 0.000 0.211 19 L C 2.335 179.179 176.870 -0.043 0.000 1.071 19 L CA 1.841 56.634 54.840 -0.079 0.000 0.749 19 L CB -0.522 41.497 42.059 -0.067 0.000 0.890 19 L HN 0.106 nan 8.230 nan 0.000 0.431 20 L N -1.190 120.006 121.223 -0.045 0.000 2.083 20 L HA -0.186 4.154 4.340 -0.000 0.000 0.209 20 L C 2.697 179.546 176.870 -0.035 0.000 1.083 20 L CA 1.460 56.279 54.840 -0.034 0.000 0.752 20 L CB -0.698 41.339 42.059 -0.036 0.000 0.899 20 L HN 0.424 nan 8.230 nan 0.000 0.433 21 S N -0.279 115.395 115.700 -0.042 0.000 2.368 21 S HA -0.167 4.303 4.470 -0.000 0.000 0.224 21 S C 2.284 176.867 174.600 -0.028 0.000 1.029 21 S CA 1.590 59.766 58.200 -0.039 0.000 0.988 21 S CB -0.119 63.053 63.200 -0.048 0.000 0.838 21 S HN 0.609 nan 8.310 nan 0.000 0.462 22 S N 1.579 117.263 115.700 -0.026 0.000 2.368 22 S HA -0.069 4.400 4.470 -0.000 0.000 0.225 22 S C 1.943 176.533 174.600 -0.016 0.000 1.030 22 S CA 0.840 59.032 58.200 -0.014 0.000 0.999 22 S CB -0.593 62.603 63.200 -0.008 0.000 0.844 22 S HN 0.567 nan 8.310 nan 0.000 0.459 23 R N 1.052 121.541 120.500 -0.018 0.000 2.081 23 R HA -0.016 4.324 4.340 -0.000 0.000 0.235 23 R C 2.560 178.846 176.300 -0.024 0.000 1.131 23 R CA 1.560 57.647 56.100 -0.021 0.000 0.960 23 R CB -0.358 29.932 30.300 -0.017 0.000 0.856 23 R HN 0.526 nan 8.270 nan 0.000 0.436 24 E N 0.842 121.028 120.200 -0.022 0.000 2.106 24 E HA -0.093 4.257 4.350 -0.000 0.000 0.192 24 E C 1.779 178.368 176.600 -0.017 0.000 0.984 24 E CA 1.344 57.731 56.400 -0.021 0.000 0.806 24 E CB -0.065 29.621 29.700 -0.023 0.000 0.750 24 E HN 0.326 nan 8.360 nan 0.000 0.458 25 A N 0.921 123.732 122.820 -0.015 0.000 1.930 25 A HA -0.186 4.133 4.320 -0.000 0.000 0.217 25 A C 2.126 179.707 177.584 -0.006 0.000 1.175 25 A CA 1.688 53.721 52.037 -0.007 0.000 0.627 25 A CB -0.575 18.424 19.000 -0.001 0.000 0.815 25 A HN 0.251 nan 8.150 nan 0.000 0.443 26 K N 0.202 120.592 120.400 -0.017 0.000 2.281 26 K HA -0.165 4.154 4.320 -0.000 0.000 0.203 26 K C 1.682 178.266 176.600 -0.027 0.000 1.046 26 K CA 1.567 57.836 56.287 -0.029 0.000 0.938 26 K CB -0.140 32.329 32.500 -0.050 0.000 0.737 26 K HN 0.494 nan 8.250 nan 0.000 0.458 27 K N -0.359 120.029 120.400 -0.020 0.000 2.211 27 K HA -0.029 4.291 4.320 -0.000 0.000 0.203 27 K C 1.605 178.203 176.600 -0.003 0.000 1.050 27 K CA 1.234 57.511 56.287 -0.017 0.000 0.945 27 K CB 0.162 32.653 32.500 -0.015 0.000 0.732 27 K HN 0.018 nan 8.250 nan 0.000 0.451 28 S N 0.707 116.412 115.700 0.007 0.000 2.575 28 S HA 0.152 4.621 4.470 -0.000 0.000 0.215 28 S C 0.453 175.083 174.600 0.050 0.000 0.966 28 S CA -0.284 57.931 58.200 0.026 0.000 0.911 28 S CB 0.259 63.473 63.200 0.023 0.000 0.780 28 S HN 0.342 nan 8.310 nan 0.000 0.514 29 A N 1.697 124.538 122.820 0.035 0.000 2.587 29 A HA 0.088 4.408 4.320 -0.000 0.000 0.235 29 A C -0.334 177.308 177.584 0.098 0.000 1.044 29 A CA 0.466 52.535 52.037 0.053 0.000 0.754 29 A CB -0.378 18.625 19.000 0.006 0.000 0.968 29 A HN 0.468 nan 8.150 nan 0.000 0.509 30 Y N 3.329 123.628 120.300 -0.002 0.000 2.593 30 Y HA 0.433 4.982 4.550 -0.001 0.000 0.331 30 Y C 0.274 176.175 175.900 0.001 0.000 0.986 30 Y CA -1.152 56.945 58.100 -0.005 0.000 1.262 30 Y CB 0.896 39.364 38.460 0.013 0.000 1.098 30 Y HN 0.875 nan 8.280 nan 0.000 0.506 31 C N 5.986 125.065 119.300 -0.368 0.000 3.327 31 C HA 0.373 4.833 4.460 -0.000 0.000 0.192 31 C C -1.749 173.000 174.990 -0.401 0.000 1.603 31 C CA -1.376 57.455 59.018 -0.312 0.000 1.222 31 C CB -0.121 27.560 27.740 -0.098 0.000 1.981 31 C HN 0.641 nan 8.230 nan 0.000 0.563 32 P HA -0.102 nan 4.420 nan 0.000 0.226 32 P C 0.842 177.789 177.300 -0.589 0.000 1.153 32 P CA 1.354 64.066 63.100 -0.646 0.000 0.777 32 P CB 0.105 31.315 31.700 -0.816 0.000 0.794 33 Y N 1.142 121.332 120.300 -0.184 0.000 2.201 33 Y HA -0.073 4.477 4.550 -0.000 0.000 0.292 33 Y C 3.033 178.877 175.900 -0.095 0.000 1.119 33 Y CA 1.565 59.598 58.100 -0.111 0.000 1.127 33 Y CB -0.876 37.460 38.460 -0.208 0.000 1.019 33 Y HN 0.050 nan 8.280 nan 0.000 0.514 34 S N -0.192 115.504 115.700 -0.008 0.000 2.456 34 S HA 0.048 4.518 4.470 -0.000 0.000 0.224 34 S C 0.936 175.566 174.600 0.051 0.000 1.035 34 S CA 0.130 58.338 58.200 0.014 0.000 0.940 34 S CB -0.158 63.040 63.200 -0.003 0.000 0.799 34 S HN 0.381 nan 8.310 nan 0.000 0.508 35 R N -0.396 120.107 120.500 0.005 0.000 3.531 35 R HA -0.150 4.190 4.340 -0.000 0.000 0.280 35 R C -1.126 175.227 176.300 0.087 0.000 1.130 35 R CA 0.761 56.861 56.100 -0.001 0.000 0.757 35 R CB -2.465 27.831 30.300 -0.008 0.000 1.218 35 R HN 0.566 nan 8.270 nan 0.000 0.454 36 F N 2.270 122.184 119.950 -0.060 0.000 2.453 36 F HA 0.377 4.904 4.527 -0.000 0.000 0.358 36 F C -2.009 173.770 175.800 -0.035 0.000 1.129 36 F CA -2.493 55.484 58.000 -0.039 0.000 1.200 36 F CB 0.948 39.929 39.000 -0.031 0.000 1.431 36 F HN -0.156 nan 8.300 nan 0.000 0.503 37 P HA 0.196 nan 4.420 nan 0.000 0.271 37 P C -1.115 176.028 177.300 -0.260 0.000 1.216 37 P CA 0.091 63.085 63.100 -0.177 0.000 0.771 37 P CB 2.173 33.787 31.700 -0.144 0.000 0.864 38 V N 2.445 122.293 119.914 -0.110 0.000 2.841 38 V HA 0.744 4.864 4.120 -0.000 0.000 0.310 38 V C 0.514 176.592 176.094 -0.026 0.000 1.090 38 V CA -0.567 61.687 62.300 -0.077 0.000 0.930 38 V CB 2.282 34.119 31.823 0.023 0.000 1.014 38 V HN 0.825 nan 8.190 nan 0.000 0.425 39 G N 1.630 110.416 108.800 -0.023 0.000 2.519 39 G HA2 0.904 4.864 3.960 -0.000 0.000 0.307 39 G HA3 0.904 4.864 3.960 -0.000 0.000 0.307 39 G C -1.047 173.859 174.900 0.010 0.000 1.266 39 G CA -0.269 44.828 45.100 -0.006 0.000 0.970 39 G HN 1.255 nan 8.290 nan 0.000 0.481 40 A N -0.489 122.339 122.820 0.014 0.000 2.572 40 A HA 0.995 5.315 4.320 -0.000 0.000 0.295 40 A C -0.669 176.924 177.584 0.015 0.000 1.072 40 A CA -0.131 51.918 52.037 0.020 0.000 0.691 40 A CB 1.770 20.787 19.000 0.028 0.000 1.291 40 A HN 2.319 nan 8.150 nan 0.000 0.404 41 A N 0.855 123.684 122.820 0.015 0.000 2.459 41 A HA 0.697 5.017 4.320 -0.000 0.000 0.296 41 A C -1.115 176.483 177.584 0.023 0.000 1.039 41 A CA -0.436 51.607 52.037 0.010 0.000 0.698 41 A CB 0.878 19.870 19.000 -0.013 0.000 1.261 41 A HN 2.169 nan 8.150 nan 0.000 0.405 42 L N 0.525 121.763 121.223 0.026 0.000 2.333 42 L HA 0.978 5.318 4.340 -0.000 0.000 0.269 42 L C -0.851 176.044 176.870 0.042 0.000 1.010 42 L CA -0.994 53.868 54.840 0.038 0.000 0.818 42 L CB 1.358 43.374 42.059 -0.072 0.000 1.306 42 L HN 0.581 nan 8.230 nan 0.000 0.430 43 L N 1.996 123.260 121.223 0.069 0.000 2.287 43 L HA 0.749 5.089 4.340 -0.000 0.000 0.287 43 L C 0.466 177.391 176.870 0.091 0.000 1.022 43 L CA 0.308 55.172 54.840 0.040 0.000 0.814 43 L CB 1.416 43.472 42.059 -0.004 0.000 1.217 43 L HN 1.078 nan 8.230 nan 0.000 0.420 44 T N 1.074 115.689 114.554 0.101 0.000 2.810 44 T HA 0.425 4.775 4.350 -0.000 0.000 0.277 44 T C 1.233 175.967 174.700 0.056 0.000 0.973 44 T CA -0.111 62.088 62.100 0.165 0.000 0.949 44 T CB 1.042 70.060 68.868 0.251 0.000 1.075 44 T HN 0.666 nan 8.240 nan 0.000 0.537 45 G N 0.646 109.473 108.800 0.044 0.000 2.418 45 G HA2 -0.187 3.772 3.960 -0.000 0.000 0.217 45 G HA3 -0.187 3.772 3.960 -0.000 0.000 0.217 45 G C 1.142 176.048 174.900 0.009 0.000 1.158 45 G CA 0.944 46.045 45.100 0.001 0.000 0.771 45 G HN 0.960 nan 8.290 nan 0.000 0.545 46 D N 0.049 120.486 120.400 0.063 0.000 2.352 46 D HA 0.161 4.801 4.640 -0.000 0.000 0.232 46 D C 1.652 177.975 176.300 0.038 0.000 1.055 46 D CA 0.901 54.939 54.000 0.063 0.000 0.891 46 D CB -0.460 40.413 40.800 0.121 0.000 0.897 46 D HN 0.555 nan 8.370 nan 0.000 0.529 47 G N 0.861 109.656 108.800 -0.009 0.000 2.175 47 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.244 47 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.244 47 G C 0.300 175.185 174.900 -0.026 0.000 0.982 47 G CA 0.063 45.145 45.100 -0.029 0.000 0.641 47 G HN 0.587 nan 8.290 nan 0.000 0.527 48 R N 0.131 120.588 120.500 -0.072 0.000 2.539 48 R HA 0.672 5.011 4.340 -0.000 0.000 0.275 48 R C 0.050 176.175 176.300 -0.292 0.000 1.077 48 R CA -0.375 55.581 56.100 -0.240 0.000 1.097 48 R CB 0.255 30.309 30.300 -0.410 0.000 1.018 48 R HN 0.253 nan 8.270 nan 0.000 0.483 49 I N 4.251 124.577 120.570 -0.406 0.000 2.433 49 I HA 0.328 4.498 4.170 -0.000 0.000 0.292 49 I C -0.977 174.822 176.117 -0.529 0.000 1.001 49 I CA -0.614 60.502 61.300 -0.307 0.000 1.119 49 I CB 1.455 39.357 38.000 -0.164 0.000 1.289 49 I HN 0.502 nan 8.210 nan 0.000 0.438 50 F N 3.664 123.534 119.950 -0.133 0.000 2.529 50 F HA 0.478 5.005 4.527 -0.000 0.000 0.320 50 F C 0.328 176.071 175.800 -0.096 0.000 1.118 50 F CA -0.485 57.439 58.000 -0.127 0.000 0.915 50 F CB 2.230 41.135 39.000 -0.159 0.000 1.161 50 F HN 0.415 nan 8.300 nan 0.000 0.445 51 S N 1.203 116.964 115.700 0.101 0.000 2.689 51 S HA 1.026 5.495 4.470 -0.000 0.000 0.306 51 S C -0.450 174.178 174.600 0.048 0.000 1.104 51 S CA -0.692 57.536 58.200 0.046 0.000 0.973 51 S CB 2.153 65.359 63.200 0.010 0.000 1.121 51 S HN 1.036 nan 8.310 nan 0.000 0.523 52 G N -1.052 107.766 108.800 0.029 0.000 2.608 52 G HA2 0.620 4.580 3.960 -0.000 0.000 0.291 52 G HA3 0.620 4.580 3.960 -0.000 0.000 0.291 52 G C -0.912 174.004 174.900 0.027 0.000 1.425 52 G CA -0.223 44.895 45.100 0.029 0.000 0.787 52 G HN 1.753 nan 8.290 nan 0.000 0.484 53 C N -0.234 119.086 119.300 0.034 0.000 3.171 53 C HA 0.842 5.302 4.460 -0.000 0.000 0.308 53 C C -0.221 174.801 174.990 0.054 0.000 1.334 53 C CA -1.468 57.572 59.018 0.036 0.000 1.473 53 C CB 1.307 29.068 27.740 0.034 0.000 1.866 53 C HN 1.010 nan 8.230 nan 0.000 0.465 54 N N 0.674 119.410 118.700 0.060 0.000 2.508 54 N HA 0.459 5.199 4.740 -0.000 0.000 0.264 54 N C -0.954 174.622 175.510 0.110 0.000 1.216 54 N CA -0.208 52.890 53.050 0.079 0.000 0.943 54 N CB 0.507 39.045 38.487 0.085 0.000 1.113 54 N HN 0.866 nan 8.380 nan 0.000 0.447 55 I N 0.443 121.093 120.570 0.134 0.000 2.517 55 I HA 0.154 4.324 4.170 -0.000 0.000 0.280 55 I C 0.085 176.346 176.117 0.240 0.000 1.061 55 I CA -0.540 60.895 61.300 0.224 0.000 1.091 55 I CB 1.185 39.278 38.000 0.155 0.000 1.205 55 I HN 0.439 nan 8.210 nan 0.000 0.459 56 E N 4.550 124.924 120.200 0.290 0.000 2.385 56 E HA 0.348 4.698 4.350 -0.000 0.000 0.254 56 E C -0.415 176.401 176.600 0.359 0.000 1.228 56 E CA -0.664 55.871 56.400 0.225 0.000 0.956 56 E CB 1.128 30.917 29.700 0.148 0.000 1.116 56 E HN 0.428 nan 8.360 nan 0.000 0.507 57 N N -1.171 117.646 118.700 0.195 0.000 2.396 57 N HA 0.182 4.921 4.740 -0.000 0.000 0.275 57 N C -0.106 175.304 175.510 -0.166 0.000 1.218 57 N CA 0.026 53.175 53.050 0.166 0.000 0.812 57 N CB 1.847 40.398 38.487 0.106 0.000 1.592 57 N HN 0.439 nan 8.380 nan 0.000 0.480 58 A N 1.550 124.300 122.820 -0.115 0.000 1.958 58 A HA -0.112 4.207 4.320 -0.000 0.000 0.221 58 A C 1.204 178.674 177.584 -0.190 0.000 1.178 58 A CA 1.196 53.050 52.037 -0.306 0.000 0.642 58 A CB -0.581 18.425 19.000 0.010 0.000 0.816 58 A HN 0.601 nan 8.150 nan 0.000 0.453 59 C N -0.077 119.191 119.300 -0.053 0.000 2.168 59 C HA 0.529 4.988 4.460 -0.000 0.000 0.333 59 C C 1.426 176.471 174.990 0.091 0.000 1.106 59 C CA -0.949 58.063 59.018 -0.010 0.000 1.574 59 C CB -2.405 25.332 27.740 -0.005 0.000 2.055 59 C HN 0.637 nan 8.230 nan 0.000 0.473 60 Y N 3.450 123.651 120.300 -0.164 0.000 2.096 60 Y HA -0.237 4.313 4.550 -0.000 0.000 0.276 60 Y C -0.072 175.799 175.900 -0.048 0.000 1.209 60 Y CA 1.480 59.513 58.100 -0.113 0.000 1.137 60 Y CB -1.153 37.252 38.460 -0.091 0.000 0.956 60 Y HN 0.576 nan 8.280 nan 0.000 0.506 61 P HA -0.164 nan 4.420 nan 0.000 0.223 61 P C 0.812 178.145 177.300 0.055 0.000 1.144 61 P CA 1.377 64.520 63.100 0.072 0.000 0.783 61 P CB -0.087 31.640 31.700 0.045 0.000 0.771 62 L N -2.263 118.994 121.223 0.056 0.000 2.592 62 L HA 0.205 4.545 4.340 -0.000 0.000 0.227 62 L C 1.501 178.408 176.870 0.061 0.000 1.127 62 L CA -0.367 54.504 54.840 0.052 0.000 0.884 62 L CB -0.610 41.477 42.059 0.048 0.000 1.065 62 L HN -0.029 nan 8.230 nan 0.000 0.457 63 G N -0.520 108.316 108.800 0.060 0.000 2.621 63 G HA2 0.385 4.344 3.960 -0.000 0.000 0.271 63 G HA3 0.385 4.344 3.960 -0.000 0.000 0.271 63 G C -1.025 173.913 174.900 0.063 0.000 1.236 63 G CA -0.123 45.020 45.100 0.070 0.000 0.958 63 G HN -0.116 nan 8.290 nan 0.000 0.512 64 V N -1.513 118.443 119.914 0.071 0.000 3.049 64 V HA 0.509 4.629 4.120 -0.000 0.000 0.309 64 V C -0.258 175.875 176.094 0.065 0.000 1.148 64 V CA -0.910 61.427 62.300 0.063 0.000 0.990 64 V CB 1.578 33.438 31.823 0.061 0.000 1.039 64 V HN 0.990 nan 8.190 nan 0.000 0.430 65 C N 3.562 122.899 119.300 0.060 0.000 2.500 65 C HA 0.611 5.071 4.460 -0.000 0.000 0.367 65 C C 2.065 177.090 174.990 0.059 0.000 1.283 65 C CA 0.288 59.344 59.018 0.063 0.000 2.456 65 C CB 0.890 28.667 27.740 0.061 0.000 2.457 65 C HN 1.130 nan 8.230 nan 0.000 0.632 66 A N 0.973 123.829 122.820 0.059 0.000 1.908 66 A HA -0.154 4.165 4.320 -0.000 0.000 0.218 66 A C 1.871 179.478 177.584 0.038 0.000 1.181 66 A CA 1.965 54.030 52.037 0.047 0.000 0.627 66 A CB -0.537 18.489 19.000 0.043 0.000 0.818 66 A HN 0.942 nan 8.150 nan 0.000 0.445 67 E N -0.095 120.129 120.200 0.041 0.000 2.051 67 E HA -0.170 4.180 4.350 -0.000 0.000 0.192 67 E C 2.183 178.801 176.600 0.029 0.000 0.991 67 E CA 1.510 57.931 56.400 0.034 0.000 0.799 67 E CB -0.249 29.474 29.700 0.038 0.000 0.748 67 E HN 0.598 nan 8.360 nan 0.000 0.449 68 R N 0.042 120.569 120.500 0.044 0.000 2.115 68 R HA -0.012 4.328 4.340 -0.000 0.000 0.230 68 R C 2.227 178.541 176.300 0.024 0.000 1.111 68 R CA 1.475 57.604 56.100 0.048 0.000 0.976 68 R CB -0.324 30.016 30.300 0.065 0.000 0.870 68 R HN 0.144 nan 8.270 nan 0.000 0.445 69 T N 0.896 115.464 114.554 0.024 0.000 2.746 69 T HA -0.118 4.231 4.350 -0.000 0.000 0.267 69 T C 1.946 176.641 174.700 -0.007 0.000 1.039 69 T CA 1.426 63.536 62.100 0.016 0.000 1.142 69 T CB -0.150 68.735 68.868 0.029 0.000 0.866 69 T HN 0.371 nan 8.240 nan 0.000 0.444 70 A N 1.176 123.989 122.820 -0.011 0.000 1.855 70 A HA 0.028 4.348 4.320 -0.000 0.000 0.215 70 A C 2.280 179.787 177.584 -0.128 0.000 1.191 70 A CA 1.112 53.131 52.037 -0.031 0.000 0.613 70 A CB -0.767 18.226 19.000 -0.012 0.000 0.829 70 A HN 0.495 nan 8.150 nan 0.000 0.442 71 I N -0.426 120.052 120.570 -0.154 0.000 2.208 71 I HA -0.338 3.832 4.170 -0.000 0.000 0.245 71 I C 2.778 178.769 176.117 -0.209 0.000 1.097 71 I CA 1.698 62.831 61.300 -0.277 0.000 1.363 71 I CB -0.455 37.458 38.000 -0.145 0.000 1.051 71 I HN 0.442 nan 8.210 nan 0.000 0.413 72 Q N 0.467 120.206 119.800 -0.103 0.000 2.167 72 Q HA -0.233 4.107 4.340 -0.000 0.000 0.202 72 Q C 2.218 178.141 176.000 -0.129 0.000 0.970 72 Q CA 1.327 57.085 55.803 -0.075 0.000 0.855 72 Q CB -0.142 28.588 28.738 -0.014 0.000 0.911 72 Q HN 0.409 nan 8.270 nan 0.000 0.438 73 K N 0.751 121.060 120.400 -0.153 0.000 2.026 73 K HA -0.158 4.162 4.320 -0.000 0.000 0.208 73 K C 2.069 178.380 176.600 -0.482 0.000 1.048 73 K CA 1.180 57.353 56.287 -0.190 0.000 0.929 73 K CB -0.173 32.279 32.500 -0.080 0.000 0.713 73 K HN 0.161 nan 8.250 nan 0.000 0.439 74 A N 1.707 124.089 122.820 -0.730 0.000 1.851 74 A HA -0.175 4.145 4.320 -0.000 0.000 0.216 74 A C 2.150 179.444 177.584 -0.484 0.000 1.195 74 A CA 1.887 53.203 52.037 -1.201 0.000 0.622 74 A CB -0.776 17.813 19.000 -0.685 0.000 0.831 74 A HN 0.388 nan 8.150 nan 0.000 0.444 75 I N 0.893 121.317 120.570 -0.244 0.000 2.208 75 I HA -0.280 3.890 4.170 -0.000 0.000 0.245 75 I C 2.817 178.872 176.117 -0.104 0.000 1.097 75 I CA 1.678 62.891 61.300 -0.146 0.000 1.363 75 I CB -0.402 37.497 38.000 -0.169 0.000 1.051 75 I HN 0.534 nan 8.210 nan 0.000 0.413 76 S N 0.301 115.933 115.700 -0.114 0.000 2.442 76 S HA -0.141 4.329 4.470 -0.000 0.000 0.236 76 S C 1.615 176.197 174.600 -0.030 0.000 1.007 76 S CA 0.954 59.119 58.200 -0.059 0.000 0.965 76 S CB -0.264 62.905 63.200 -0.051 0.000 0.773 76 S HN 0.431 nan 8.310 nan 0.000 0.504 77 E N 0.765 120.943 120.200 -0.038 0.000 2.479 77 E HA 0.247 4.596 4.350 -0.000 0.000 0.193 77 E C 1.302 177.988 176.600 0.144 0.000 1.049 77 E CA 0.550 57.016 56.400 0.109 0.000 0.870 77 E CB 0.160 29.987 29.700 0.211 0.000 0.944 77 E HN 0.728 nan 8.360 nan 0.000 0.492 78 G N 0.948 109.761 108.800 0.022 0.000 2.159 78 G HA2 -0.247 3.712 3.960 -0.000 0.000 0.227 78 G HA3 -0.247 3.712 3.960 -0.000 0.000 0.227 78 G C -0.363 174.382 174.900 -0.257 0.000 0.986 78 G CA -0.305 44.718 45.100 -0.128 0.000 0.651 78 G HN 0.161 nan 8.290 nan 0.000 0.523 79 Y N 0.255 120.477 120.300 -0.130 0.000 2.328 79 Y HA 0.654 5.204 4.550 -0.000 0.000 0.337 79 Y C 1.197 176.933 175.900 -0.273 0.000 1.008 79 Y CA -0.790 57.236 58.100 -0.123 0.000 1.129 79 Y CB 1.726 40.203 38.460 0.027 0.000 1.185 79 Y HN 0.003 nan 8.280 nan 0.000 0.476 80 K N 1.078 121.258 120.400 -0.366 0.000 2.533 80 K HA 0.100 4.420 4.320 -0.000 0.000 0.202 80 K C -0.887 175.033 176.600 -1.134 0.000 1.096 80 K CA -0.070 55.732 56.287 -0.808 0.000 1.056 80 K CB 0.812 33.082 32.500 -0.385 0.000 0.890 80 K HN 0.534 nan 8.250 nan 0.000 0.552 81 D N 0.599 120.478 120.400 -0.868 0.000 2.441 81 D HA 0.235 4.874 4.640 -0.000 0.000 0.231 81 D C -1.183 174.765 176.300 -0.587 0.000 1.073 81 D CA -0.443 53.168 54.000 -0.649 0.000 0.850 81 D CB 0.398 41.033 40.800 -0.275 0.000 1.062 81 D HN -0.189 nan 8.370 nan 0.000 0.524 82 F N 2.329 121.994 119.950 -0.476 0.000 2.469 82 F HA 0.513 5.040 4.527 -0.000 0.000 0.332 82 F C 1.575 177.115 175.800 -0.434 0.000 1.103 82 F CA -1.029 56.609 58.000 -0.602 0.000 0.979 82 F CB 1.633 39.870 39.000 -1.271 0.000 1.137 82 F HN 0.227 nan 8.300 nan 0.000 0.463 83 R N 1.406 121.951 120.500 0.075 0.000 2.167 83 R HA 0.617 4.957 4.340 -0.000 0.000 0.201 83 R C -0.095 176.434 176.300 0.382 0.000 1.024 83 R CA 0.445 56.646 56.100 0.168 0.000 1.053 83 R CB 0.515 30.860 30.300 0.076 0.000 0.987 83 R HN 0.676 nan 8.270 nan 0.000 0.493 84 A N 0.726 123.804 122.820 0.430 0.000 2.597 84 A HA 0.617 4.936 4.320 -0.000 0.000 0.292 84 A C -1.731 176.115 177.584 0.437 0.000 1.057 84 A CA -0.606 51.734 52.037 0.505 0.000 0.674 84 A CB 1.406 20.641 19.000 0.392 0.000 1.278 84 A HN 0.129 nan 8.150 nan 0.000 0.416 85 I N 0.368 121.164 120.570 0.376 0.000 2.656 85 I HA 0.734 4.903 4.170 -0.000 0.000 0.292 85 I C -0.319 175.903 176.117 0.175 0.000 1.144 85 I CA -0.647 60.793 61.300 0.233 0.000 1.038 85 I CB 1.876 40.014 38.000 0.229 0.000 1.244 85 I HN 1.138 nan 8.210 nan 0.000 0.420 86 A N 7.979 130.854 122.820 0.091 0.000 2.350 86 A HA 0.858 5.177 4.320 -0.000 0.000 0.324 86 A C -1.085 176.532 177.584 0.055 0.000 1.118 86 A CA -0.546 51.531 52.037 0.067 0.000 0.783 86 A CB 1.027 19.994 19.000 -0.054 0.000 1.236 86 A HN 0.625 nan 8.150 nan 0.000 0.457 87 I N 1.058 121.673 120.570 0.075 0.000 2.509 87 I HA 0.524 4.693 4.170 -0.000 0.000 0.293 87 I C -0.137 176.022 176.117 0.071 0.000 1.020 87 I CA -0.321 61.019 61.300 0.066 0.000 1.088 87 I CB 2.409 40.454 38.000 0.076 0.000 1.267 87 I HN 0.517 nan 8.210 nan 0.000 0.430 88 S N 2.778 118.501 115.700 0.039 0.000 2.541 88 S HA 0.771 5.241 4.470 -0.000 0.000 0.280 88 S C -0.640 173.939 174.600 -0.035 0.000 1.112 88 S CA -0.692 57.520 58.200 0.020 0.000 0.925 88 S CB 2.155 65.358 63.200 0.006 0.000 1.067 88 S HN 0.822 nan 8.310 nan 0.000 0.479 89 S N 0.658 116.316 115.700 -0.070 0.000 2.794 89 S HA 0.573 5.042 4.470 -0.000 0.000 0.299 89 S C -1.023 173.454 174.600 -0.204 0.000 1.179 89 S CA -0.681 57.390 58.200 -0.215 0.000 0.838 89 S CB 0.956 63.979 63.200 -0.294 0.000 1.206 89 S HN 0.395 nan 8.310 nan 0.000 0.523 90 D N 0.460 120.667 120.400 -0.322 0.000 2.339 90 D HA 0.267 4.906 4.640 -0.000 0.000 0.217 90 D C 0.014 176.244 176.300 -0.117 0.000 1.050 90 D CA 0.074 53.956 54.000 -0.196 0.000 0.856 90 D CB -0.170 40.508 40.800 -0.203 0.000 0.922 90 D HN 0.392 nan 8.370 nan 0.000 0.518 91 L N 1.983 123.153 121.223 -0.089 0.000 2.565 91 L HA -0.030 4.309 4.340 -0.000 0.000 0.275 91 L C 1.606 178.465 176.870 -0.019 0.000 1.137 91 L CA -0.187 54.672 54.840 0.032 0.000 0.915 91 L CB 0.804 42.946 42.059 0.138 0.000 1.232 91 L HN -0.134 nan 8.230 nan 0.000 0.473 92 Q N 2.634 122.418 119.800 -0.025 0.000 1.993 92 Q HA -0.149 4.191 4.340 -0.000 0.000 0.202 92 Q C 0.760 176.705 176.000 -0.092 0.000 0.984 92 Q CA 1.517 57.289 55.803 -0.053 0.000 0.837 92 Q CB 0.071 28.785 28.738 -0.039 0.000 0.902 92 Q HN 0.693 nan 8.270 nan 0.000 0.423 93 E N 0.971 121.123 120.200 -0.080 0.000 2.434 93 E HA 0.348 4.698 4.350 -0.000 0.000 0.243 93 E C -0.726 175.785 176.600 -0.149 0.000 1.250 93 E CA -0.041 56.285 56.400 -0.123 0.000 1.568 93 E CB 0.313 29.967 29.700 -0.077 0.000 1.435 93 E HN -0.018 nan 8.360 nan 0.000 0.432 94 E N 0.356 120.444 120.200 -0.186 0.000 2.388 94 E HA 0.291 4.640 4.350 -0.000 0.000 0.289 94 E C -1.718 174.797 176.600 -0.142 0.000 0.944 94 E CA -0.506 55.809 56.400 -0.140 0.000 0.792 94 E CB 1.026 30.728 29.700 0.003 0.000 1.239 94 E HN 0.112 nan 8.360 nan 0.000 0.412 95 F N 3.326 123.312 119.950 0.061 0.000 2.467 95 F HA 0.265 4.792 4.527 -0.000 0.000 0.362 95 F C 0.959 176.808 175.800 0.082 0.000 1.090 95 F CA -0.566 57.480 58.000 0.075 0.000 1.202 95 F CB 0.393 39.437 39.000 0.074 0.000 1.113 95 F HN 0.388 nan 8.300 nan 0.000 0.541 96 I N 3.738 124.459 120.570 0.251 0.000 2.505 96 I HA 0.056 4.226 4.170 -0.000 0.000 0.287 96 I C 0.225 176.447 176.117 0.174 0.000 1.104 96 I CA 0.665 62.084 61.300 0.199 0.000 1.387 96 I CB 0.101 38.200 38.000 0.165 0.000 1.404 96 I HN 0.466 nan 8.210 nan 0.000 0.528 97 S N 8.974 124.759 115.700 0.142 0.000 2.525 97 S HA 0.671 5.141 4.470 -0.000 0.000 0.290 97 S C -2.447 172.194 174.600 0.069 0.000 1.152 97 S CA -1.391 56.864 58.200 0.092 0.000 1.072 97 S CB 0.902 64.146 63.200 0.074 0.000 1.027 97 S HN 0.599 nan 8.310 nan 0.000 0.500 98 P HA 0.213 nan 4.420 nan 0.000 0.271 98 P C 0.428 177.741 177.300 0.023 0.000 1.216 98 P CA -0.522 62.595 63.100 0.029 0.000 0.776 98 P CB 0.021 31.720 31.700 -0.003 0.000 0.881 99 C N 0.944 120.261 119.300 0.029 0.000 2.639 99 C HA 0.451 4.911 4.460 -0.000 0.000 0.360 99 C C 2.352 177.351 174.990 0.016 0.000 1.351 99 C CA 0.420 59.451 59.018 0.021 0.000 2.408 99 C CB -0.645 27.109 27.740 0.024 0.000 2.517 99 C HN 0.752 nan 8.230 nan 0.000 0.696 100 G N 0.529 109.337 108.800 0.013 0.000 2.422 100 G HA2 0.049 4.008 3.960 -0.000 0.000 0.218 100 G HA3 0.049 4.008 3.960 -0.000 0.000 0.218 100 G C 1.669 176.583 174.900 0.022 0.000 1.146 100 G CA 1.161 46.268 45.100 0.013 0.000 0.769 100 G HN 1.382 nan 8.290 nan 0.000 0.547 101 A N 0.010 122.846 122.820 0.027 0.000 1.902 101 A HA -0.077 4.243 4.320 -0.000 0.000 0.217 101 A C 2.568 180.184 177.584 0.053 0.000 1.181 101 A CA 1.766 53.827 52.037 0.039 0.000 0.623 101 A CB -0.972 18.051 19.000 0.038 0.000 0.818 101 A HN 0.415 nan 8.150 nan 0.000 0.443 102 C N -0.940 118.388 119.300 0.047 0.000 2.440 102 C HA -0.037 4.423 4.460 -0.000 0.000 0.278 102 C C 2.848 177.867 174.990 0.048 0.000 1.295 102 C CA 0.899 59.951 59.018 0.056 0.000 1.738 102 C CB -1.310 26.455 27.740 0.043 0.000 1.987 102 C HN 0.590 nan 8.230 nan 0.000 0.492 103 R N 0.438 120.949 120.500 0.018 0.000 2.081 103 R HA -0.181 4.159 4.340 -0.000 0.000 0.235 103 R C 2.209 178.528 176.300 0.032 0.000 1.131 103 R CA 1.508 57.603 56.100 -0.008 0.000 0.960 103 R CB -0.410 29.877 30.300 -0.021 0.000 0.856 103 R HN 0.461 nan 8.270 nan 0.000 0.436 104 Q N 0.725 120.557 119.800 0.054 0.000 2.167 104 Q HA -0.073 4.267 4.340 -0.000 0.000 0.202 104 Q C 1.891 177.954 176.000 0.105 0.000 0.970 104 Q CA 1.262 57.111 55.803 0.076 0.000 0.855 104 Q CB 0.097 28.879 28.738 0.073 0.000 0.911 104 Q HN 0.120 nan 8.270 nan 0.000 0.438 105 V N 0.023 120.018 119.914 0.137 0.000 2.453 105 V HA -0.210 3.910 4.120 -0.000 0.000 0.247 105 V C 2.136 178.447 176.094 0.361 0.000 1.048 105 V CA 1.705 64.135 62.300 0.217 0.000 1.049 105 V CB -0.444 31.514 31.823 0.225 0.000 0.672 105 V HN 0.428 nan 8.190 nan 0.000 0.457 106 M N -0.683 119.113 119.600 0.327 0.000 2.117 106 M HA -0.160 4.320 4.480 -0.000 0.000 0.262 106 M C 2.425 179.062 176.300 0.563 0.000 1.065 106 M CA 1.643 57.260 55.300 0.529 0.000 1.114 106 M CB -0.520 32.107 32.600 0.045 0.000 1.361 106 M HN 0.132 nan 8.290 nan 0.000 0.408 107 R N 0.767 121.419 120.500 0.253 0.000 2.152 107 R HA -0.184 4.156 4.340 -0.000 0.000 0.232 107 R C 1.707 178.068 176.300 0.101 0.000 1.117 107 R CA 1.625 57.835 56.100 0.182 0.000 0.981 107 R CB -0.285 30.064 30.300 0.081 0.000 0.870 107 R HN 0.332 nan 8.270 nan 0.000 0.451 108 E N -0.320 119.859 120.200 -0.035 0.000 2.209 108 E HA -0.160 4.190 4.350 -0.000 0.000 0.196 108 E C 0.227 176.440 176.600 -0.645 0.000 0.993 108 E CA 1.233 57.387 56.400 -0.410 0.000 0.819 108 E CB -0.115 29.185 29.700 -0.666 0.000 0.745 108 E HN 0.324 nan 8.360 nan 0.000 0.477 109 F N -0.352 119.738 119.950 0.233 0.000 2.850 109 F HA 0.525 5.052 4.527 -0.000 0.000 0.306 109 F C 0.530 176.406 175.800 0.126 0.000 1.162 109 F CA 0.254 58.325 58.000 0.118 0.000 1.327 109 F CB 1.102 40.165 39.000 0.105 0.000 0.953 109 F HN 0.104 nan 8.300 nan 0.000 0.507 110 G N 0.184 109.165 108.800 0.301 0.000 2.525 110 G HA2 0.099 4.059 3.960 -0.000 0.000 0.685 110 G HA3 0.099 4.059 3.960 -0.000 0.000 0.685 110 G C 0.282 175.480 174.900 0.497 0.000 1.285 110 G CA -0.287 45.015 45.100 0.337 0.000 0.849 110 G HN 0.231 nan 8.290 nan 0.000 0.653 111 T N -2.922 111.820 114.554 0.314 0.000 2.959 111 T HA 0.267 4.616 4.350 -0.000 0.000 0.254 111 T C 1.111 175.913 174.700 0.169 0.000 1.003 111 T CA 1.263 63.475 62.100 0.185 0.000 0.950 111 T CB 0.564 69.485 68.868 0.088 0.000 1.090 111 T HN 0.434 nan 8.240 nan 0.000 0.503 112 D N 1.121 121.674 120.400 0.255 0.000 2.349 112 D HA 0.057 4.697 4.640 -0.000 0.000 0.224 112 D C 0.152 176.618 176.300 0.276 0.000 1.029 112 D CA -0.108 54.010 54.000 0.197 0.000 0.879 112 D CB 0.172 41.061 40.800 0.148 0.000 0.906 112 D HN 0.598 nan 8.370 nan 0.000 0.528 113 W N 0.780 122.119 121.300 0.064 0.000 2.253 113 W HA 0.671 5.330 4.660 -0.001 0.000 0.348 113 W C -0.451 176.097 176.519 0.048 0.000 1.229 113 W CA -1.704 55.687 57.345 0.076 0.000 1.335 113 W CB -0.269 29.270 29.460 0.133 0.000 1.165 113 W HN -0.217 nan 8.180 nan 0.000 0.631 114 A N 1.639 124.595 122.820 0.227 0.000 2.327 114 A HA 0.603 4.923 4.320 -0.000 0.000 0.283 114 A C -0.912 176.635 177.584 -0.062 0.000 1.127 114 A CA -0.689 51.345 52.037 -0.006 0.000 0.810 114 A CB 0.853 19.845 19.000 -0.014 0.000 1.066 114 A HN 0.496 nan 8.150 nan 0.000 0.492 115 V N 2.799 122.575 119.914 -0.230 0.000 2.448 115 V HA 0.287 4.407 4.120 -0.000 0.000 0.295 115 V C -1.283 174.676 176.094 -0.226 0.000 1.025 115 V CA -0.280 61.917 62.300 -0.172 0.000 0.859 115 V CB 1.001 32.692 31.823 -0.220 0.000 0.988 115 V HN 0.771 nan 8.190 nan 0.000 0.431 116 Y N 4.804 125.051 120.300 -0.089 0.000 2.434 116 Y HA 0.545 5.095 4.550 -0.000 0.000 0.341 116 Y C 0.434 176.326 175.900 -0.014 0.000 0.965 116 Y CA -0.474 57.561 58.100 -0.108 0.000 1.205 116 Y CB 1.397 39.702 38.460 -0.258 0.000 1.121 116 Y HN 0.510 nan 8.280 nan 0.000 0.507 117 M N 4.445 124.128 119.600 0.138 0.000 2.063 117 M HA 0.274 4.754 4.480 -0.000 0.000 0.348 117 M C 0.086 176.601 176.300 0.360 0.000 1.180 117 M CA -0.399 55.013 55.300 0.186 0.000 1.059 117 M CB 0.723 33.391 32.600 0.112 0.000 1.544 117 M HN 0.648 nan 8.290 nan 0.000 0.447 118 T N 0.698 115.466 114.554 0.358 0.000 2.948 118 T HA 0.632 4.982 4.350 -0.000 0.000 0.285 118 T C -0.273 174.618 174.700 0.318 0.000 1.019 118 T CA -0.960 61.395 62.100 0.425 0.000 1.013 118 T CB 2.019 71.056 68.868 0.282 0.000 1.117 118 T HN 0.579 nan 8.240 nan 0.000 0.533 119 K N 0.873 121.410 120.400 0.228 0.000 2.295 119 K HA 0.437 4.757 4.320 -0.000 0.000 0.239 119 K C -2.057 174.567 176.600 0.041 0.000 0.991 119 K CA -2.580 53.723 56.287 0.026 0.000 0.845 119 K CB 1.845 34.256 32.500 -0.147 0.000 1.197 119 K HN 0.254 nan 8.250 nan 0.000 0.441 120 P HA -0.169 nan 4.420 nan 0.000 0.223 120 P C 0.086 177.391 177.300 0.009 0.000 1.144 120 P CA 1.196 64.294 63.100 -0.005 0.000 0.783 120 P CB 0.119 31.801 31.700 -0.029 0.000 0.771 121 D N -2.224 118.182 120.400 0.011 0.000 2.340 121 D HA 0.098 4.737 4.640 -0.000 0.000 0.220 121 D C 1.461 177.793 176.300 0.053 0.000 1.039 121 D CA 0.559 54.571 54.000 0.019 0.000 0.866 121 D CB -0.735 40.066 40.800 0.001 0.000 0.913 121 D HN 0.198 nan 8.370 nan 0.000 0.523 122 G N 0.046 108.902 108.800 0.094 0.000 2.213 122 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.236 122 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.236 122 G C 0.527 175.571 174.900 0.240 0.000 0.991 122 G CA 0.303 45.496 45.100 0.154 0.000 0.629 122 G HN 0.757 nan 8.290 nan 0.000 0.517 123 T N -0.208 114.454 114.554 0.180 0.000 2.898 123 T HA 0.687 5.037 4.350 -0.000 0.000 0.301 123 T C -0.055 174.893 174.700 0.414 0.000 1.049 123 T CA 0.457 62.656 62.100 0.164 0.000 1.095 123 T CB 1.634 70.587 68.868 0.141 0.000 0.976 123 T HN 1.653 nan 8.240 nan 0.000 0.539 124 F N -1.310 118.849 119.950 0.349 0.000 2.741 124 F HA 0.750 5.277 4.527 -0.001 0.000 0.313 124 F C -1.971 173.701 175.800 -0.213 0.000 1.153 124 F CA -1.748 56.385 58.000 0.223 0.000 0.931 124 F CB 0.799 39.935 39.000 0.227 0.000 1.335 124 F HN 0.498 nan 8.300 nan 0.000 0.460 125 V N 2.190 122.042 119.914 -0.102 0.000 2.588 125 V HA 0.722 4.842 4.120 -0.000 0.000 0.304 125 V C -1.161 174.912 176.094 -0.036 0.000 1.042 125 V CA -0.889 61.236 62.300 -0.291 0.000 0.877 125 V CB 1.731 33.141 31.823 -0.688 0.000 0.996 125 V HN 0.890 nan 8.190 nan 0.000 0.425 126 V N 6.670 126.538 119.914 -0.076 0.000 2.495 126 V HA 0.787 4.907 4.120 -0.000 0.000 0.298 126 V C -0.679 175.273 176.094 -0.237 0.000 1.031 126 V CA -0.350 61.765 62.300 -0.307 0.000 0.871 126 V CB 1.672 33.151 31.823 -0.573 0.000 0.988 126 V HN 0.895 nan 8.190 nan 0.000 0.432 127 R N 3.107 123.460 120.500 -0.246 0.000 2.740 127 R HA 0.498 4.838 4.340 -0.000 0.000 0.273 127 R C -0.429 175.761 176.300 -0.184 0.000 0.998 127 R CA -0.379 55.617 56.100 -0.174 0.000 0.900 127 R CB 2.127 32.344 30.300 -0.137 0.000 1.223 127 R HN 0.920 nan 8.270 nan 0.000 0.466 128 T N -2.368 112.104 114.554 -0.136 0.000 2.828 128 T HA 0.151 4.501 4.350 -0.000 0.000 0.290 128 T C 1.517 176.109 174.700 -0.181 0.000 1.019 128 T CA -0.713 61.307 62.100 -0.133 0.000 1.031 128 T CB 0.832 69.664 68.868 -0.060 0.000 1.001 128 T HN 0.164 nan 8.240 nan 0.000 0.531 129 V N 1.390 121.149 119.914 -0.259 0.000 2.407 129 V HA -0.148 3.971 4.120 -0.000 0.000 0.248 129 V C 3.000 179.017 176.094 -0.127 0.000 1.055 129 V CA 2.226 64.356 62.300 -0.284 0.000 1.049 129 V CB -1.063 30.513 31.823 -0.411 0.000 0.662 129 V HN 0.993 nan 8.190 nan 0.000 0.455 130 Q N 0.751 120.509 119.800 -0.071 0.000 2.135 130 Q HA -0.239 4.101 4.340 -0.000 0.000 0.204 130 Q C 2.004 177.981 176.000 -0.037 0.000 0.981 130 Q CA 2.141 57.926 55.803 -0.030 0.000 0.856 130 Q CB -0.315 28.419 28.738 -0.006 0.000 0.902 130 Q HN 0.721 nan 8.270 nan 0.000 0.425 131 E N -0.904 119.264 120.200 -0.053 0.000 2.208 131 E HA -0.099 4.251 4.350 -0.000 0.000 0.193 131 E C 1.208 177.777 176.600 -0.052 0.000 0.988 131 E CA 0.516 56.886 56.400 -0.049 0.000 0.828 131 E CB 0.135 29.800 29.700 -0.057 0.000 0.763 131 E HN 0.248 nan 8.360 nan 0.000 0.478 132 L N -0.137 121.043 121.223 -0.070 0.000 2.509 132 L HA 0.129 4.469 4.340 -0.000 0.000 0.222 132 L C 0.376 177.220 176.870 -0.043 0.000 1.123 132 L CA 0.666 55.467 54.840 -0.064 0.000 0.856 132 L CB 0.318 42.321 42.059 -0.093 0.000 0.985 132 L HN 0.045 nan 8.230 nan 0.000 0.456 133 L N 1.393 122.594 121.223 -0.036 0.000 2.472 133 L HA 0.431 4.771 4.340 -0.000 0.000 0.256 133 L C -2.537 174.331 176.870 -0.003 0.000 1.560 133 L CA -1.159 53.673 54.840 -0.014 0.000 0.805 133 L CB 0.819 42.872 42.059 -0.009 0.000 1.017 133 L HN -0.153 nan 8.230 nan 0.000 0.519 134 P HA 0.224 nan 4.420 nan 0.000 0.274 134 P C 0.282 177.591 177.300 0.014 0.000 1.237 134 P CA 0.432 63.533 63.100 0.003 0.000 0.793 134 P CB 1.140 32.839 31.700 -0.002 0.000 0.977 135 A N 0.919 123.748 122.820 0.015 0.000 2.640 135 A HA -0.131 4.189 4.320 -0.000 0.000 0.300 135 A C 0.731 178.340 177.584 0.042 0.000 1.499 135 A CA 0.917 52.968 52.037 0.024 0.000 0.759 135 A CB -2.646 16.367 19.000 0.023 0.000 1.048 135 A HN 0.755 nan 8.150 nan 0.000 0.450 136 S N -0.796 114.929 115.700 0.041 0.000 2.603 136 S HA 0.697 5.166 4.470 -0.000 0.000 0.268 136 S C -0.058 174.602 174.600 0.100 0.000 1.317 136 S CA -0.318 57.925 58.200 0.072 0.000 1.012 136 S CB 1.109 64.340 63.200 0.052 0.000 0.926 136 S HN 1.348 nan 8.310 nan 0.000 0.539 137 F N 1.080 121.026 119.950 -0.006 0.000 2.384 137 F HA 0.673 5.200 4.527 -0.001 0.000 0.338 137 F C 0.595 176.388 175.800 -0.012 0.000 1.103 137 F CA 0.590 58.585 58.000 -0.008 0.000 1.157 137 F CB 0.768 39.763 39.000 -0.007 0.000 1.167 137 F HN 0.985 nan 8.300 nan 0.000 0.529 138 G N 4.531 112.982 108.800 -0.582 0.000 2.663 138 G HA2 0.361 4.321 3.960 -0.000 0.000 0.299 138 G HA3 0.361 4.321 3.960 -0.000 0.000 0.299 138 G C -2.669 171.968 174.900 -0.438 0.000 1.372 138 G CA -1.008 43.889 45.100 -0.339 0.000 0.781 138 G HN 0.312 nan 8.290 nan 0.000 0.491 139 P HA -0.081 nan 4.420 nan 0.000 0.216 139 P C 1.532 178.709 177.300 -0.205 0.000 1.150 139 P CA 1.128 64.110 63.100 -0.196 0.000 0.843 139 P CB 0.320 31.934 31.700 -0.143 0.000 0.787 140 E N -0.433 119.647 120.200 -0.200 0.000 2.209 140 E HA -0.175 4.175 4.350 -0.000 0.000 0.196 140 E C 1.352 177.837 176.600 -0.192 0.000 0.993 140 E CA 0.981 57.284 56.400 -0.161 0.000 0.819 140 E CB -0.697 28.927 29.700 -0.127 0.000 0.745 140 E HN 0.436 nan 8.360 nan 0.000 0.477 141 D N 0.206 120.407 120.400 -0.331 0.000 2.269 141 D HA -0.048 4.591 4.640 -0.000 0.000 0.208 141 D C 1.813 178.005 176.300 -0.179 0.000 0.963 141 D CA 0.448 54.257 54.000 -0.318 0.000 0.864 141 D CB 0.208 40.615 40.800 -0.655 0.000 0.936 141 D HN 0.227 nan 8.370 nan 0.000 0.505 142 L N 0.348 121.470 121.223 -0.168 0.000 2.567 142 L HA 0.056 4.396 4.340 -0.000 0.000 0.225 142 L C 2.338 179.184 176.870 -0.040 0.000 1.119 142 L CA 0.161 54.970 54.840 -0.051 0.000 0.871 142 L CB 0.042 42.088 42.059 -0.021 0.000 1.036 142 L HN -0.074 nan 8.230 nan 0.000 0.459 143 Q N 1.574 121.337 119.800 -0.062 0.000 2.212 143 Q HA -0.061 4.279 4.340 -0.000 0.000 0.199 143 Q C 0.738 176.719 176.000 -0.032 0.000 0.950 143 Q CA 0.617 56.394 55.803 -0.044 0.000 0.863 143 Q CB 0.464 29.171 28.738 -0.052 0.000 0.944 143 Q HN 0.463 nan 8.270 nan 0.000 0.465 144 K N 0.000 120.378 120.400 -0.037 0.000 2.780 144 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 144 K CA 0.000 56.273 56.287 -0.023 0.000 0.838 144 K CB 0.000 32.483 32.500 -0.028 0.000 1.064 144 K HN 0.000 nan 8.250 nan 0.000 0.543