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 2v8f_1_B DATA FIRST_RESID 1 DATA SEQUENCE AGWQSYVDNL MCDGCXQEAA IVGYCDAKYV WAATAGGVFQ SITPVEIDMI DATA SEQUENCE VGKDREGFFT NGLTLGAKKC SVIRDSLYVD GDCTMDIRTK SQGGEPTYNV DATA SEQUENCE AVGRAGRVLV FVMGKEGVHG GGLNKKAYSM AKYLRDSGF 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.610 177.584 0.043 0.000 1.274 1 A CA 0.000 52.051 52.037 0.024 0.000 0.836 1 A CB 0.000 19.004 19.000 0.007 0.000 0.831 2 G N -0.681 108.116 108.800 -0.006 0.000 2.622 2 G HA2 -0.406 3.554 3.960 0.001 0.000 0.307 2 G HA3 -0.406 3.554 3.960 0.001 0.000 0.307 2 G C 0.616 175.508 174.900 -0.014 0.000 1.226 2 G CA 0.994 46.063 45.100 -0.052 0.000 0.997 2 G HN 1.049 nan 8.290 nan 0.000 0.551 3 W N 0.784 122.169 121.300 0.142 0.000 2.699 3 W HA 0.252 4.912 4.660 0.000 0.000 0.249 3 W C 2.754 179.407 176.519 0.224 0.000 1.280 3 W CA 0.911 58.381 57.345 0.208 0.000 1.345 3 W CB -0.065 29.518 29.460 0.205 0.000 1.128 3 W HN 0.610 nan 8.180 nan 0.000 0.642 4 Q N 1.100 121.090 119.800 0.318 0.000 2.197 4 Q HA -0.224 4.116 4.340 0.001 0.000 0.207 4 Q C 2.198 178.299 176.000 0.168 0.000 0.984 4 Q CA 2.577 58.510 55.803 0.217 0.000 0.869 4 Q CB -0.514 28.306 28.738 0.137 0.000 0.906 4 Q HN 0.254 nan 8.270 nan 0.000 0.426 5 S N -1.465 114.311 115.700 0.127 0.000 2.402 5 S HA -0.159 4.312 4.470 0.001 0.000 0.229 5 S C 1.779 176.350 174.600 -0.048 0.000 1.021 5 S CA 1.033 59.232 58.200 -0.002 0.000 0.974 5 S CB -0.719 62.423 63.200 -0.096 0.000 0.800 5 S HN 0.500 nan 8.310 nan 0.000 0.484 6 Y N 1.821 122.169 120.300 0.080 0.000 2.220 6 Y HA -0.005 4.545 4.550 0.000 0.000 0.291 6 Y C 2.799 178.769 175.900 0.116 0.000 1.129 6 Y CA 0.960 59.130 58.100 0.117 0.000 1.161 6 Y CB -0.629 38.002 38.460 0.284 0.000 0.997 6 Y HN 0.096 nan 8.280 nan 0.000 0.522 7 V N 0.245 120.331 119.914 0.286 0.000 2.282 7 V HA -0.337 3.784 4.120 0.001 0.000 0.249 7 V C 1.761 177.922 176.094 0.112 0.000 1.057 7 V CA 2.226 64.640 62.300 0.190 0.000 1.032 7 V CB -0.558 31.377 31.823 0.186 0.000 0.645 7 V HN 0.385 nan 8.190 nan 0.000 0.447 8 D N -0.103 120.342 120.400 0.075 0.000 2.144 8 D HA -0.124 4.516 4.640 0.001 0.000 0.199 8 D C 2.062 178.360 176.300 -0.004 0.000 0.984 8 D CA 1.106 55.122 54.000 0.027 0.000 0.834 8 D CB -0.453 40.350 40.800 0.005 0.000 0.955 8 D HN 0.387 nan 8.370 nan 0.000 0.465 9 N N 0.134 118.812 118.700 -0.037 0.000 2.166 9 N HA -0.055 4.686 4.740 0.001 0.000 0.186 9 N C 1.875 177.374 175.510 -0.017 0.000 1.019 9 N CA 0.402 53.411 53.050 -0.069 0.000 0.856 9 N CB -0.285 38.106 38.487 -0.161 0.000 0.993 9 N HN 0.202 nan 8.380 nan 0.000 0.426 10 L N -0.456 120.786 121.223 0.032 0.000 2.141 10 L HA -0.027 4.313 4.340 0.001 0.000 0.209 10 L C 1.711 178.610 176.870 0.049 0.000 1.094 10 L CA 0.748 55.621 54.840 0.055 0.000 0.763 10 L CB -0.187 41.932 42.059 0.099 0.000 0.908 10 L HN 0.200 nan 8.230 nan 0.000 0.437 11 M N -1.803 117.822 119.600 0.042 0.000 2.509 11 M HA -0.035 4.446 4.480 0.001 0.000 0.250 11 M C 2.176 178.485 176.300 0.015 0.000 1.132 11 M CA 0.526 55.847 55.300 0.035 0.000 1.080 11 M CB -1.002 31.621 32.600 0.038 0.000 1.408 11 M HN 0.365 nan 8.290 nan 0.000 0.484 12 C N 2.276 121.579 119.300 0.005 0.000 2.481 12 C HA -0.094 4.366 4.460 0.001 0.000 0.275 12 C C 1.741 176.728 174.990 -0.005 0.000 1.419 12 C CA 1.166 60.181 59.018 -0.006 0.000 1.773 12 C CB -1.117 26.610 27.740 -0.020 0.000 1.862 12 C HN 0.595 nan 8.230 nan 0.000 0.530 13 D N -0.661 119.739 120.400 0.000 0.000 2.340 13 D HA 0.228 4.869 4.640 0.001 0.000 0.220 13 D C 1.634 177.937 176.300 0.005 0.000 1.039 13 D CA 0.931 54.931 54.000 0.001 0.000 0.866 13 D CB -0.581 40.221 40.800 0.003 0.000 0.913 13 D HN 0.605 nan 8.370 nan 0.000 0.523 14 G N -0.908 107.895 108.800 0.006 0.000 2.205 14 G HA2 -0.327 3.633 3.960 0.001 0.000 0.261 14 G HA3 -0.327 3.633 3.960 0.001 0.000 0.261 14 G C 0.582 175.488 174.900 0.010 0.000 0.980 14 G CA 0.297 45.400 45.100 0.006 0.000 0.632 14 G HN 0.503 nan 8.290 nan 0.000 0.533 18 E N 0.335 120.476 120.200 -0.097 0.000 2.416 18 E HA 0.888 5.238 4.350 0.001 0.000 0.280 18 E C -1.488 175.223 176.600 0.185 0.000 1.055 18 E CA -0.930 55.444 56.400 -0.042 0.000 0.825 18 E CB 1.810 31.381 29.700 -0.216 0.000 1.312 18 E HN 0.284 nan 8.360 nan 0.000 0.452 19 A N 0.294 123.300 122.820 0.310 0.000 2.606 19 A HA 0.952 5.272 4.320 0.001 0.000 0.293 19 A C -1.627 176.160 177.584 0.338 0.000 1.082 19 A CA -0.177 52.089 52.037 0.381 0.000 0.685 19 A CB 1.897 21.027 19.000 0.217 0.000 1.284 19 A HN 1.139 nan 8.150 nan 0.000 0.408 20 A N 0.573 123.508 122.820 0.192 0.000 2.604 20 A HA 0.714 5.035 4.320 0.001 0.000 0.295 20 A C -1.655 175.953 177.584 0.040 0.000 1.067 20 A CA -0.388 51.701 52.037 0.087 0.000 0.683 20 A CB 1.001 19.974 19.000 -0.045 0.000 1.281 20 A HN 0.838 nan 8.150 nan 0.000 0.407 21 I N 1.747 122.314 120.570 -0.004 0.000 2.389 21 I HA 0.535 4.705 4.170 0.001 0.000 0.288 21 I C -0.775 175.122 176.117 -0.367 0.000 0.999 21 I CA -0.622 60.572 61.300 -0.178 0.000 1.129 21 I CB 1.123 39.016 38.000 -0.177 0.000 1.288 21 I HN 0.319 nan 8.210 nan 0.000 0.444 22 V N 5.091 124.698 119.914 -0.511 0.000 2.525 22 V HA 0.581 4.702 4.120 0.001 0.000 0.299 22 V C 0.594 176.164 176.094 -0.873 0.000 1.034 22 V CA -0.737 61.223 62.300 -0.567 0.000 0.863 22 V CB 1.890 33.596 31.823 -0.196 0.000 0.999 22 V HN 0.890 nan 8.190 nan 0.000 0.423 23 G N 2.544 110.541 108.800 -1.340 0.000 2.527 23 G HA2 0.362 4.323 3.960 0.001 0.000 0.248 23 G HA3 0.362 4.323 3.960 0.001 0.000 0.248 23 G C -0.199 174.537 174.900 -0.272 0.000 1.231 23 G CA 0.110 44.625 45.100 -0.974 0.000 0.838 23 G HN 1.127 nan 8.290 nan 0.000 0.570 24 Y N -1.826 118.307 120.300 -0.278 0.000 2.672 24 Y HA 0.464 5.014 4.550 0.001 0.000 0.252 24 Y C 0.925 176.791 175.900 -0.057 0.000 1.132 24 Y CA -1.086 56.936 58.100 -0.130 0.000 1.228 24 Y CB -0.634 37.762 38.460 -0.106 0.000 1.310 24 Y HN 0.407 nan 8.280 nan 0.000 0.549 25 C N 0.182 119.306 119.300 -0.293 0.000 2.750 25 C HA 0.221 4.682 4.460 0.001 0.000 0.081 25 C C 1.902 176.848 174.990 -0.072 0.000 2.349 25 C CA 0.655 59.535 59.018 -0.229 0.000 1.391 25 C CB -0.060 27.477 27.740 -0.338 0.000 2.314 25 C HN 0.396 nan 8.230 nan 0.000 0.422 26 D N 1.210 121.586 120.400 -0.039 0.000 2.117 26 D HA 0.033 4.673 4.640 0.001 0.000 0.198 26 D C 0.828 177.152 176.300 0.041 0.000 0.982 26 D CA 1.304 55.309 54.000 0.008 0.000 0.828 26 D CB -0.295 40.509 40.800 0.007 0.000 0.967 26 D HN 0.472 nan 8.370 nan 0.000 0.464 27 A N 0.701 123.528 122.820 0.011 0.000 3.175 27 A HA 0.146 4.466 4.320 0.001 0.000 0.289 27 A C 0.301 177.694 177.584 -0.318 0.000 1.429 27 A CA -0.392 51.539 52.037 -0.176 0.000 1.155 27 A CB -0.361 18.495 19.000 -0.240 0.000 1.169 27 A HN -0.072 nan 8.150 nan 0.000 0.574 28 K N 2.343 122.696 120.400 -0.078 0.000 2.187 28 K HA 0.403 4.724 4.320 0.001 0.000 0.242 28 K C -1.296 175.398 176.600 0.157 0.000 1.179 28 K CA -0.006 56.285 56.287 0.007 0.000 1.097 28 K CB -0.272 32.281 32.500 0.088 0.000 1.634 28 K HN 0.693 nan 8.250 nan 0.000 0.335 29 Y N -2.497 117.878 120.300 0.126 0.000 2.814 29 Y HA 0.238 4.788 4.550 0.001 0.000 0.348 29 Y C -1.025 174.929 175.900 0.091 0.000 1.245 29 Y CA -1.525 56.634 58.100 0.099 0.000 1.086 29 Y CB 0.329 38.864 38.460 0.124 0.000 1.373 29 Y HN -0.184 nan 8.280 nan 0.000 0.451 30 V N 2.046 122.134 119.914 0.291 0.000 2.529 30 V HA -0.078 4.042 4.120 0.001 0.000 0.292 30 V C -0.170 176.178 176.094 0.422 0.000 1.028 30 V CA 0.254 62.654 62.300 0.167 0.000 1.074 30 V CB 0.258 32.142 31.823 0.102 0.000 0.958 30 V HN 0.855 nan 8.190 nan 0.000 0.481 31 W N 2.920 124.190 121.300 -0.049 0.000 2.588 31 W HA 0.544 5.204 4.660 0.000 0.000 0.277 31 W C 0.767 177.308 176.519 0.038 0.000 1.221 31 W CA 0.248 57.556 57.345 -0.062 0.000 1.355 31 W CB -0.174 29.057 29.460 -0.381 0.000 1.083 31 W HN 0.640 nan 8.180 nan 0.000 0.581 32 A N -0.581 122.397 122.820 0.263 0.000 2.566 32 A HA 0.813 5.133 4.320 0.001 0.000 0.297 32 A C -1.375 176.310 177.584 0.168 0.000 1.059 32 A CA -0.072 52.105 52.037 0.235 0.000 0.691 32 A CB 0.916 20.107 19.000 0.318 0.000 1.282 32 A HN 0.267 nan 8.150 nan 0.000 0.401 33 A N 0.431 123.342 122.820 0.152 0.000 2.605 33 A HA 0.772 5.093 4.320 0.001 0.000 0.294 33 A C -0.183 177.474 177.584 0.122 0.000 1.062 33 A CA -0.259 51.864 52.037 0.145 0.000 0.682 33 A CB 0.446 19.525 19.000 0.131 0.000 1.278 33 A HN 1.341 nan 8.150 nan 0.000 0.410 34 T N 2.211 116.836 114.554 0.120 0.000 2.849 34 T HA 0.374 4.724 4.350 0.001 0.000 0.289 34 T C 0.829 175.554 174.700 0.041 0.000 1.010 34 T CA 1.061 63.201 62.100 0.068 0.000 1.161 34 T CB 0.045 68.937 68.868 0.039 0.000 0.989 34 T HN 1.492 nan 8.240 nan 0.000 0.523 35 A N 3.054 125.893 122.820 0.032 0.000 2.477 35 A HA 0.530 4.851 4.320 0.001 0.000 0.246 35 A C 1.618 179.201 177.584 -0.001 0.000 1.078 35 A CA 0.060 52.111 52.037 0.022 0.000 0.770 35 A CB -0.560 18.453 19.000 0.022 0.000 1.011 35 A HN 1.692 nan 8.150 nan 0.000 0.494 36 G N 1.372 110.170 108.800 -0.003 0.000 2.155 36 G HA2 -0.009 3.951 3.960 0.001 0.000 0.257 36 G HA3 -0.009 3.951 3.960 0.001 0.000 0.257 36 G C 0.827 175.703 174.900 -0.040 0.000 0.983 36 G CA 0.827 45.917 45.100 -0.017 0.000 0.676 36 G HN 1.793 nan 8.290 nan 0.000 0.528 37 G N -1.547 107.221 108.800 -0.052 0.000 2.583 37 G HA2 0.586 4.547 3.960 0.001 0.000 0.280 37 G HA3 0.586 4.547 3.960 0.001 0.000 0.280 37 G C 1.160 175.998 174.900 -0.104 0.000 1.376 37 G CA 0.398 45.433 45.100 -0.108 0.000 1.043 37 G HN 0.622 nan 8.290 nan 0.000 0.538 38 V N -0.478 119.325 119.914 -0.185 0.000 2.323 38 V HA -0.048 4.073 4.120 0.001 0.000 0.244 38 V C 2.550 178.627 176.094 -0.029 0.000 1.041 38 V CA 1.312 63.529 62.300 -0.138 0.000 1.025 38 V CB -0.749 30.940 31.823 -0.223 0.000 0.656 38 V HN 0.483 nan 8.190 nan 0.000 0.451 39 F N 1.632 121.514 119.950 -0.114 0.000 2.216 39 F HA -0.192 4.335 4.527 0.001 0.000 0.300 39 F C 2.578 178.283 175.800 -0.158 0.000 1.085 39 F CA 1.291 59.176 58.000 -0.192 0.000 1.326 39 F CB -1.337 37.544 39.000 -0.197 0.000 1.027 39 F HN 0.380 nan 8.300 nan 0.000 0.497 40 Q N -0.877 118.981 119.800 0.097 0.000 2.297 40 Q HA -0.120 4.220 4.340 0.001 0.000 0.208 40 Q C 1.578 177.595 176.000 0.029 0.000 0.981 40 Q CA 1.961 57.797 55.803 0.055 0.000 0.876 40 Q CB -1.062 27.705 28.738 0.048 0.000 0.921 40 Q HN 0.125 nan 8.270 nan 0.000 0.446 41 S N -0.068 115.641 115.700 0.016 0.000 2.575 41 S HA 0.265 4.736 4.470 0.001 0.000 0.215 41 S C 0.336 174.932 174.600 -0.006 0.000 0.966 41 S CA -0.507 57.696 58.200 0.005 0.000 0.911 41 S CB -0.099 63.101 63.200 0.000 0.000 0.780 41 S HN 0.303 nan 8.310 nan 0.000 0.514 42 I N 3.273 123.821 120.570 -0.035 0.000 2.775 42 I HA -0.022 4.148 4.170 0.001 0.000 0.290 42 I C 1.125 177.226 176.117 -0.028 0.000 1.203 42 I CA 0.191 61.445 61.300 -0.076 0.000 1.433 42 I CB 0.585 38.444 38.000 -0.236 0.000 1.354 42 I HN 0.165 nan 8.210 nan 0.000 0.579 43 T N 3.070 117.619 114.554 -0.008 0.000 2.943 43 T HA 0.373 4.723 4.350 0.001 0.000 0.284 43 T C -1.945 172.779 174.700 0.040 0.000 1.015 43 T CA -1.984 60.130 62.100 0.023 0.000 1.042 43 T CB 1.824 70.706 68.868 0.024 0.000 1.055 43 T HN 0.267 nan 8.240 nan 0.000 0.500 44 P HA -0.078 nan 4.420 nan 0.000 0.216 44 P C 1.703 179.043 177.300 0.066 0.000 1.150 44 P CA 0.517 63.666 63.100 0.082 0.000 0.843 44 P CB -0.104 31.658 31.700 0.102 0.000 0.787 45 V N -0.001 119.945 119.914 0.054 0.000 2.343 45 V HA -0.241 3.879 4.120 0.001 0.000 0.247 45 V C 2.230 178.355 176.094 0.052 0.000 1.051 45 V CA 1.840 64.170 62.300 0.050 0.000 1.036 45 V CB -1.111 30.736 31.823 0.041 0.000 0.654 45 V HN 0.197 nan 8.190 nan 0.000 0.451 46 E N -0.108 120.118 120.200 0.043 0.000 2.106 46 E HA -0.172 4.178 4.350 0.001 0.000 0.192 46 E C 2.164 178.798 176.600 0.057 0.000 0.984 46 E CA 1.342 57.768 56.400 0.043 0.000 0.806 46 E CB -0.197 29.515 29.700 0.019 0.000 0.750 46 E HN 0.565 nan 8.360 nan 0.000 0.458 47 I N 1.528 122.130 120.570 0.054 0.000 2.163 47 I HA -0.287 3.883 4.170 0.001 0.000 0.243 47 I C 1.995 178.159 176.117 0.079 0.000 1.085 47 I CA 1.123 62.465 61.300 0.071 0.000 1.347 47 I CB -0.246 37.794 38.000 0.068 0.000 1.044 47 I HN 0.021 nan 8.210 nan 0.000 0.408 48 D N 0.329 120.778 120.400 0.082 0.000 2.149 48 D HA -0.214 4.426 4.640 0.001 0.000 0.198 48 D C 1.994 178.352 176.300 0.098 0.000 0.990 48 D CA 1.290 55.343 54.000 0.089 0.000 0.839 48 D CB -0.124 40.722 40.800 0.076 0.000 0.948 48 D HN 0.191 nan 8.370 nan 0.000 0.460 49 M N 0.144 119.805 119.600 0.103 0.000 2.132 49 M HA -0.086 4.395 4.480 0.001 0.000 0.263 49 M C 1.661 178.083 176.300 0.204 0.000 1.065 49 M CA 1.090 56.479 55.300 0.148 0.000 1.122 49 M CB -0.195 32.488 32.600 0.139 0.000 1.365 49 M HN -0.090 nan 8.290 nan 0.000 0.411 50 I N 0.012 120.653 120.570 0.119 0.000 2.286 50 I HA -0.159 4.011 4.170 0.001 0.000 0.248 50 I C 2.069 178.226 176.117 0.066 0.000 1.115 50 I CA 1.709 63.038 61.300 0.048 0.000 1.392 50 I CB -1.321 36.674 38.000 -0.007 0.000 1.065 50 I HN 0.380 nan 8.210 nan 0.000 0.418 51 V N -1.957 117.998 119.914 0.069 0.000 3.621 51 V HA 0.457 4.577 4.120 0.001 0.000 0.285 51 V C 1.086 177.323 176.094 0.239 0.000 1.346 51 V CA -0.056 62.305 62.300 0.102 0.000 1.104 51 V CB -0.598 31.204 31.823 -0.035 0.000 0.913 51 V HN 0.180 nan 8.190 nan 0.000 0.432 52 G N 0.492 109.398 108.800 0.178 0.000 2.651 52 G HA2 0.262 4.222 3.960 0.001 0.000 0.260 52 G HA3 0.262 4.222 3.960 0.001 0.000 0.260 52 G C 0.514 175.444 174.900 0.050 0.000 1.216 52 G CA -0.244 44.915 45.100 0.099 0.000 0.913 52 G HN 0.347 nan 8.290 nan 0.000 0.535 53 K N -0.756 119.627 120.400 -0.029 0.000 2.155 53 K HA -0.048 4.272 4.320 0.001 0.000 0.203 53 K C 0.507 177.058 176.600 -0.081 0.000 1.052 53 K CA 0.493 56.727 56.287 -0.088 0.000 0.948 53 K CB 0.124 32.574 32.500 -0.084 0.000 0.728 53 K HN 0.436 nan 8.250 nan 0.000 0.448 54 D N 1.297 121.642 120.400 -0.092 0.000 2.344 54 D HA -0.001 4.639 4.640 0.001 0.000 0.253 54 D C 0.211 176.316 176.300 -0.324 0.000 1.255 54 D CA 0.061 53.963 54.000 -0.164 0.000 0.894 54 D CB 0.636 41.342 40.800 -0.157 0.000 1.067 54 D HN -0.110 nan 8.370 nan 0.000 0.492 55 R N 3.110 123.449 120.500 -0.268 0.000 2.466 55 R HA 0.153 4.493 4.340 0.001 0.000 0.279 55 R C 0.460 176.548 176.300 -0.352 0.000 0.976 55 R CA -0.082 55.825 56.100 -0.323 0.000 1.081 55 R CB 0.461 30.810 30.300 0.082 0.000 1.215 55 R HN 0.490 nan 8.270 nan 0.000 0.546 56 E N -0.839 119.138 120.200 -0.372 0.000 2.414 56 E HA 0.135 4.485 4.350 0.001 0.000 0.208 56 E C 1.678 178.253 176.600 -0.041 0.000 0.820 56 E CA 0.695 57.075 56.400 -0.034 0.000 1.143 56 E CB 0.090 29.790 29.700 0.000 0.000 1.150 56 E HN 0.256 nan 8.360 nan 0.000 0.540 57 G N 2.028 110.699 108.800 -0.215 0.000 2.442 57 G HA2 -0.261 3.700 3.960 0.001 0.000 0.219 57 G HA3 -0.261 3.700 3.960 0.001 0.000 0.219 57 G C 1.363 176.274 174.900 0.017 0.000 1.141 57 G CA 1.188 46.236 45.100 -0.086 0.000 0.763 57 G HN 0.290 nan 8.290 nan 0.000 0.554 58 F N -0.378 119.571 119.950 -0.002 0.000 2.502 58 F HA 0.340 4.868 4.527 0.000 0.000 0.298 58 F C 1.827 177.532 175.800 -0.157 0.000 1.111 58 F CA -0.953 56.988 58.000 -0.099 0.000 1.445 58 F CB -1.170 37.735 39.000 -0.158 0.000 1.081 58 F HN 0.078 nan 8.300 nan 0.000 0.558 59 F N 1.516 121.691 119.950 0.375 0.000 2.128 59 F HA -0.091 4.436 4.527 0.000 0.000 0.295 59 F C 2.510 178.379 175.800 0.115 0.000 1.100 59 F CA 2.043 60.169 58.000 0.210 0.000 1.260 59 F CB -1.153 37.941 39.000 0.156 0.000 1.009 59 F HN -0.052 nan 8.300 nan 0.000 0.476 60 T N -0.525 114.192 114.554 0.273 0.000 2.857 60 T HA -0.092 4.258 4.350 0.001 0.000 0.266 60 T C 1.552 176.321 174.700 0.114 0.000 1.048 60 T CA 1.312 63.505 62.100 0.156 0.000 1.139 60 T CB -0.186 68.745 68.868 0.105 0.000 0.874 60 T HN 0.117 nan 8.240 nan 0.000 0.455 61 N N 0.196 118.963 118.700 0.111 0.000 2.356 61 N HA 0.247 4.987 4.740 0.001 0.000 0.178 61 N C 1.202 176.757 175.510 0.076 0.000 1.075 61 N CA 0.720 53.819 53.050 0.082 0.000 0.889 61 N CB 0.223 38.754 38.487 0.074 0.000 0.999 61 N HN 0.509 nan 8.380 nan 0.000 0.464 62 G N 0.836 109.688 108.800 0.087 0.000 2.698 62 G HA2 -0.120 3.841 3.960 0.001 0.000 0.233 62 G HA3 -0.120 3.841 3.960 0.001 0.000 0.233 62 G C -0.763 174.175 174.900 0.063 0.000 1.352 62 G CA 0.149 45.279 45.100 0.049 0.000 0.879 62 G HN 0.435 nan 8.290 nan 0.000 0.567 63 L N -3.862 117.377 121.223 0.027 0.000 2.630 63 L HA 0.996 5.336 4.340 0.001 0.000 0.258 63 L C 0.297 177.183 176.870 0.027 0.000 1.072 63 L CA -0.090 54.773 54.840 0.039 0.000 0.885 63 L CB 1.317 43.391 42.059 0.025 0.000 1.502 63 L HN 1.742 nan 8.230 nan 0.000 0.406 64 T N -1.030 113.545 114.554 0.034 0.000 2.912 64 T HA 0.865 5.216 4.350 0.001 0.000 0.288 64 T C -0.670 174.051 174.700 0.035 0.000 1.030 64 T CA -0.649 61.470 62.100 0.032 0.000 1.020 64 T CB 1.442 70.327 68.868 0.029 0.000 1.056 64 T HN 0.705 nan 8.240 nan 0.000 0.480 65 L N 1.693 122.941 121.223 0.042 0.000 2.406 65 L HA 0.617 4.957 4.340 0.001 0.000 0.272 65 L C 1.091 177.980 176.870 0.032 0.000 0.980 65 L CA -0.820 54.044 54.840 0.041 0.000 0.831 65 L CB 1.697 43.820 42.059 0.106 0.000 1.253 65 L HN 1.178 nan 8.230 nan 0.000 0.406 66 G N 2.866 111.671 108.800 0.009 0.000 2.283 66 G HA2 -0.102 3.858 3.960 0.001 0.000 0.280 66 G HA3 -0.102 3.858 3.960 0.001 0.000 0.280 66 G C 0.913 175.817 174.900 0.007 0.000 1.029 66 G CA 0.544 45.647 45.100 0.005 0.000 0.840 66 G HN 1.614 nan 8.290 nan 0.000 0.505 67 A N -2.461 120.366 122.820 0.012 0.000 3.383 67 A HA -0.172 4.149 4.320 0.001 0.000 0.264 67 A C 0.934 178.527 177.584 0.016 0.000 1.154 67 A CA 2.604 54.649 52.037 0.013 0.000 1.179 67 A CB -1.592 17.413 19.000 0.010 0.000 1.133 67 A HN 2.052 nan 8.150 nan 0.000 0.933 68 K N 1.408 121.819 120.400 0.018 0.000 2.258 68 K HA 0.496 4.817 4.320 0.001 0.000 0.284 68 K C -0.003 176.614 176.600 0.028 0.000 1.051 68 K CA -0.220 56.081 56.287 0.022 0.000 0.923 68 K CB 0.466 32.979 32.500 0.021 0.000 1.046 68 K HN 0.377 nan 8.250 nan 0.000 0.474 69 K N 3.354 123.769 120.400 0.025 0.000 2.368 69 K HA 0.201 4.521 4.320 0.001 0.000 0.282 69 K C -0.740 175.876 176.600 0.025 0.000 1.035 69 K CA -0.402 55.900 56.287 0.024 0.000 0.973 69 K CB 0.521 33.033 32.500 0.020 0.000 0.957 69 K HN 0.574 nan 8.250 nan 0.000 0.474 70 C N 1.183 120.495 119.300 0.020 0.000 2.994 70 C HA 0.453 4.914 4.460 0.001 0.000 0.304 70 C C -0.246 174.739 174.990 -0.009 0.000 1.273 70 C CA -0.914 58.111 59.018 0.012 0.000 1.537 70 C CB 2.125 29.876 27.740 0.019 0.000 2.001 70 C HN 0.762 nan 8.230 nan 0.000 0.471 71 S N 0.453 116.141 115.700 -0.020 0.000 2.549 71 S HA 0.622 5.092 4.470 0.001 0.000 0.297 71 S C -0.583 173.952 174.600 -0.109 0.000 1.115 71 S CA -0.544 57.634 58.200 -0.035 0.000 1.059 71 S CB 1.361 64.561 63.200 -0.001 0.000 1.046 71 S HN 0.504 nan 8.310 nan 0.000 0.506 72 V N 3.975 123.765 119.914 -0.206 0.000 2.406 72 V HA 0.206 4.326 4.120 0.001 0.000 0.272 72 V C 0.536 176.538 176.094 -0.153 0.000 1.043 72 V CA -0.343 61.721 62.300 -0.394 0.000 0.915 72 V CB 0.760 32.020 31.823 -0.937 0.000 0.988 72 V HN 0.810 nan 8.190 nan 0.000 0.466 73 I N 3.339 123.882 120.570 -0.046 0.000 2.628 73 I HA 0.250 4.421 4.170 0.001 0.000 0.255 73 I C 1.026 177.279 176.117 0.228 0.000 1.119 73 I CA 1.003 62.365 61.300 0.102 0.000 1.448 73 I CB -0.246 37.773 38.000 0.030 0.000 1.133 73 I HN 0.587 nan 8.210 nan 0.000 0.438 74 R N 0.796 121.386 120.500 0.150 0.000 2.566 74 R HA 0.289 4.629 4.340 0.001 0.000 0.271 74 R C -1.877 174.506 176.300 0.139 0.000 1.071 74 R CA -0.492 55.736 56.100 0.213 0.000 0.915 74 R CB 2.016 32.378 30.300 0.103 0.000 1.228 74 R HN -0.076 nan 8.270 nan 0.000 0.449 75 D N 1.206 121.772 120.400 0.278 0.000 2.425 75 D HA 0.334 4.974 4.640 0.001 0.000 0.240 75 D C -0.874 175.512 176.300 0.143 0.000 1.080 75 D CA -0.256 53.849 54.000 0.176 0.000 0.836 75 D CB 1.721 42.739 40.800 0.364 0.000 1.125 75 D HN 0.408 nan 8.370 nan 0.000 0.525 76 S N 3.028 118.759 115.700 0.051 0.000 2.952 76 S HA 0.067 4.537 4.470 0.001 0.000 0.251 76 S C 1.204 175.790 174.600 -0.022 0.000 1.021 76 S CA -0.377 57.847 58.200 0.040 0.000 1.067 76 S CB 0.153 63.368 63.200 0.025 0.000 1.002 76 S HN 0.453 nan 8.310 nan 0.000 0.574 77 L N 0.686 121.860 121.223 -0.081 0.000 2.131 77 L HA 0.080 4.421 4.340 0.001 0.000 0.210 77 L C 0.621 177.216 176.870 -0.457 0.000 1.092 77 L CA 1.877 56.532 54.840 -0.307 0.000 0.759 77 L CB -0.229 41.581 42.059 -0.415 0.000 0.903 77 L HN 0.432 nan 8.230 nan 0.000 0.435 78 Y N -2.064 118.241 120.300 0.008 0.000 2.681 78 Y HA 0.321 4.871 4.550 0.000 0.000 0.267 78 Y C 0.157 176.072 175.900 0.026 0.000 1.166 78 Y CA -0.762 57.347 58.100 0.014 0.000 1.209 78 Y CB 0.239 38.711 38.460 0.021 0.000 1.161 78 Y HN -0.298 nan 8.280 nan 0.000 0.534 79 V N 1.862 121.837 119.914 0.102 0.000 2.389 79 V HA 0.078 4.199 4.120 0.001 0.000 0.264 79 V C -0.114 176.021 176.094 0.068 0.000 1.049 79 V CA -0.874 61.476 62.300 0.083 0.000 0.932 79 V CB 0.204 32.065 31.823 0.063 0.000 1.011 79 V HN 0.156 nan 8.190 nan 0.000 0.475 80 D N 4.062 124.507 120.400 0.075 0.000 2.455 80 D HA 0.348 4.988 4.640 0.001 0.000 0.241 80 D C 1.258 177.601 176.300 0.071 0.000 1.138 80 D CA 1.576 55.617 54.000 0.069 0.000 0.877 80 D CB 1.240 42.079 40.800 0.065 0.000 1.187 80 D HN 0.882 nan 8.370 nan 0.000 0.451 81 G N 1.947 110.800 108.800 0.088 0.000 2.176 81 G HA2 -0.282 3.679 3.960 0.001 0.000 0.253 81 G HA3 -0.282 3.679 3.960 0.001 0.000 0.253 81 G C 0.719 175.739 174.900 0.199 0.000 0.979 81 G CA 0.627 45.804 45.100 0.128 0.000 0.641 81 G HN 0.596 nan 8.290 nan 0.000 0.530 82 D N -1.299 119.199 120.400 0.163 0.000 3.093 82 D HA 0.096 4.737 4.640 0.001 0.000 0.206 82 D C 1.494 177.896 176.300 0.169 0.000 1.512 82 D CA 1.448 55.560 54.000 0.186 0.000 1.420 82 D CB -0.276 40.563 40.800 0.065 0.000 1.166 82 D HN 0.842 nan 8.370 nan 0.000 0.285 83 C N 1.652 120.972 119.300 0.034 0.000 4.454 83 C HA -0.051 4.410 4.460 0.001 0.000 0.298 83 C C 0.537 175.460 174.990 -0.112 0.000 1.384 83 C CA 0.787 59.758 59.018 -0.079 0.000 2.002 83 C CB -3.194 24.489 27.740 -0.095 0.000 1.249 83 C HN 0.600 nan 8.230 nan 0.000 0.783 84 T N -2.487 112.024 114.554 -0.072 0.000 2.930 84 T HA 0.871 5.222 4.350 0.001 0.000 0.290 84 T C -0.734 173.886 174.700 -0.133 0.000 1.052 84 T CA -0.869 61.169 62.100 -0.103 0.000 1.017 84 T CB 2.127 70.982 68.868 -0.022 0.000 1.137 84 T HN 0.351 nan 8.240 nan 0.000 0.511 85 M N 1.346 120.839 119.600 -0.179 0.000 2.518 85 M HA 0.450 4.931 4.480 0.001 0.000 0.300 85 M C -1.493 174.718 176.300 -0.148 0.000 1.175 85 M CA -0.833 54.361 55.300 -0.176 0.000 0.890 85 M CB 2.519 34.950 32.600 -0.282 0.000 1.710 85 M HN 0.624 nan 8.290 nan 0.000 0.453 86 D N 3.129 123.463 120.400 -0.110 0.000 2.308 86 D HA 0.669 5.309 4.640 0.001 0.000 0.242 86 D C -0.941 175.301 176.300 -0.096 0.000 1.059 86 D CA -0.050 53.907 54.000 -0.071 0.000 0.830 86 D CB 2.117 42.902 40.800 -0.026 0.000 1.161 86 D HN 0.410 nan 8.370 nan 0.000 0.494 87 I N 0.912 121.441 120.570 -0.068 0.000 2.934 87 I HA 0.466 4.636 4.170 0.001 0.000 0.306 87 I C -0.240 175.877 176.117 -0.001 0.000 1.110 87 I CA -0.899 60.362 61.300 -0.065 0.000 1.019 87 I CB 3.013 40.973 38.000 -0.067 0.000 1.227 87 I HN 0.010 nan 8.210 nan 0.000 0.434 88 R N 1.716 122.216 120.500 0.001 0.000 2.604 88 R HA 0.450 4.791 4.340 0.001 0.000 0.281 88 R C -0.814 175.502 176.300 0.027 0.000 1.020 88 R CA -0.466 55.647 56.100 0.022 0.000 0.899 88 R CB 1.973 32.271 30.300 -0.003 0.000 1.205 88 R HN 0.821 nan 8.270 nan 0.000 0.450 89 T N 0.602 115.187 114.554 0.051 0.000 2.856 89 T HA 0.210 4.561 4.350 0.001 0.000 0.306 89 T C -0.012 174.690 174.700 0.003 0.000 1.062 89 T CA -0.390 61.737 62.100 0.045 0.000 1.083 89 T CB 0.770 69.695 68.868 0.094 0.000 0.984 89 T HN 0.438 nan 8.240 nan 0.000 0.542 90 K N 1.382 121.786 120.400 0.006 0.000 2.156 90 K HA 0.424 4.745 4.320 0.001 0.000 0.271 90 K C 0.053 176.643 176.600 -0.018 0.000 0.995 90 K CA -0.559 55.724 56.287 -0.007 0.000 0.890 90 K CB 1.519 34.021 32.500 0.003 0.000 1.073 90 K HN 0.642 nan 8.250 nan 0.000 0.454 91 S N 1.854 117.535 115.700 -0.032 0.000 2.537 91 S HA 0.051 4.521 4.470 0.001 0.000 0.275 91 S C 0.732 175.321 174.600 -0.018 0.000 1.272 91 S CA -0.544 57.635 58.200 -0.036 0.000 1.050 91 S CB 0.753 63.920 63.200 -0.054 0.000 0.961 91 S HN 0.474 nan 8.310 nan 0.000 0.496 92 Q N 3.491 123.284 119.800 -0.012 0.000 2.339 92 Q HA 0.195 4.535 4.340 0.001 0.000 0.205 92 Q C 1.290 177.286 176.000 -0.007 0.000 0.925 92 Q CA 0.842 56.642 55.803 -0.005 0.000 0.898 92 Q CB 0.206 28.944 28.738 0.001 0.000 1.013 92 Q HN 0.838 nan 8.270 nan 0.000 0.504 93 G N -1.369 107.425 108.800 -0.011 0.000 4.596 93 G HA2 0.402 4.362 3.960 0.001 0.000 0.276 93 G HA3 0.402 4.362 3.960 0.001 0.000 0.276 93 G C 0.618 175.509 174.900 -0.015 0.000 1.013 93 G CA 0.206 45.300 45.100 -0.010 0.000 0.778 93 G HN 0.325 nan 8.290 nan 0.000 0.389 94 G N 0.639 109.425 108.800 -0.023 0.000 2.179 94 G HA2 -0.221 3.740 3.960 0.001 0.000 0.220 94 G HA3 -0.221 3.740 3.960 0.001 0.000 0.220 94 G C 0.359 175.235 174.900 -0.040 0.000 0.990 94 G CA 0.192 45.274 45.100 -0.030 0.000 0.646 94 G HN 0.855 nan 8.290 nan 0.000 0.517 95 E N 1.373 121.550 120.200 -0.038 0.000 2.422 95 E HA 0.352 4.702 4.350 0.001 0.000 0.260 95 E C -2.428 174.109 176.600 -0.106 0.000 1.108 95 E CA -1.255 55.116 56.400 -0.048 0.000 0.943 95 E CB 0.168 29.855 29.700 -0.022 0.000 0.961 95 E HN 0.185 nan 8.360 nan 0.000 0.443 96 P HA 0.037 nan 4.420 nan 0.000 0.267 96 P C -0.365 176.617 177.300 -0.531 0.000 1.200 96 P CA 0.174 63.092 63.100 -0.304 0.000 0.772 96 P CB 0.430 31.939 31.700 -0.318 0.000 0.855 97 T N -0.583 113.662 114.554 -0.515 0.000 2.936 97 T HA 0.636 4.986 4.350 0.001 0.000 0.282 97 T C -0.930 173.318 174.700 -0.753 0.000 1.003 97 T CA -0.504 61.281 62.100 -0.525 0.000 1.005 97 T CB 0.600 69.340 68.868 -0.213 0.000 1.097 97 T HN 0.184 nan 8.240 nan 0.000 0.532 98 Y N -0.287 120.011 120.300 -0.004 0.000 2.477 98 Y HA 0.474 5.024 4.550 0.001 0.000 0.347 98 Y C 0.369 176.277 175.900 0.014 0.000 0.981 98 Y CA -1.383 56.718 58.100 0.002 0.000 1.033 98 Y CB 1.614 40.065 38.460 -0.015 0.000 1.245 98 Y HN 0.585 nan 8.280 nan 0.000 0.455 99 N N 1.187 119.991 118.700 0.174 0.000 2.529 99 N HA 0.449 5.190 4.740 0.001 0.000 0.278 99 N C -1.150 174.452 175.510 0.153 0.000 1.146 99 N CA -0.145 52.976 53.050 0.118 0.000 0.980 99 N CB 1.858 40.398 38.487 0.088 0.000 1.124 99 N HN 0.317 nan 8.380 nan 0.000 0.458 100 V N 0.782 120.778 119.914 0.138 0.000 2.656 100 V HA 0.694 4.814 4.120 0.001 0.000 0.307 100 V C -0.263 175.884 176.094 0.088 0.000 1.051 100 V CA -0.877 61.538 62.300 0.192 0.000 0.893 100 V CB 1.599 33.588 31.823 0.277 0.000 0.999 100 V HN 0.785 nan 8.190 nan 0.000 0.426 101 A N 4.198 127.056 122.820 0.063 0.000 2.365 101 A HA 0.938 5.259 4.320 0.001 0.000 0.318 101 A C -1.048 176.426 177.584 -0.183 0.000 1.091 101 A CA -0.591 51.419 52.037 -0.046 0.000 0.763 101 A CB 1.839 20.830 19.000 -0.015 0.000 1.248 101 A HN 0.708 nan 8.150 nan 0.000 0.442 102 V N 1.066 120.794 119.914 -0.310 0.000 2.540 102 V HA 0.766 4.887 4.120 0.001 0.000 0.302 102 V C 0.568 176.425 176.094 -0.395 0.000 1.035 102 V CA -0.182 61.776 62.300 -0.570 0.000 0.873 102 V CB 1.797 33.141 31.823 -0.798 0.000 0.992 102 V HN 1.229 nan 8.190 nan 0.000 0.428 103 G N 2.843 111.415 108.800 -0.381 0.000 2.461 103 G HA2 0.672 4.632 3.960 0.001 0.000 0.323 103 G HA3 0.672 4.632 3.960 0.001 0.000 0.323 103 G C -0.976 173.736 174.900 -0.314 0.000 1.229 103 G CA -0.802 44.137 45.100 -0.268 0.000 0.941 103 G HN 0.655 nan 8.290 nan 0.000 0.477 104 R N 1.852 122.180 120.500 -0.287 0.000 2.360 104 R HA 0.645 4.985 4.340 0.001 0.000 0.318 104 R C 0.274 176.488 176.300 -0.143 0.000 0.950 104 R CA -0.418 55.504 56.100 -0.298 0.000 0.837 104 R CB 1.076 31.101 30.300 -0.458 0.000 1.165 104 R HN 0.628 nan 8.270 nan 0.000 0.458 105 A N 2.685 125.478 122.820 -0.045 0.000 2.621 105 A HA 0.469 4.789 4.320 0.001 0.000 0.267 105 A C 1.177 178.834 177.584 0.122 0.000 1.506 105 A CA 0.041 52.094 52.037 0.027 0.000 0.873 105 A CB -0.209 18.817 19.000 0.043 0.000 1.577 105 A HN 0.843 nan 8.150 nan 0.000 0.536 106 G N -1.438 107.413 108.800 0.084 0.000 2.421 106 G HA2 -0.006 3.955 3.960 0.001 0.000 0.217 106 G HA3 -0.006 3.955 3.960 0.001 0.000 0.217 106 G C 1.363 176.210 174.900 -0.088 0.000 1.143 106 G CA 0.811 45.940 45.100 0.049 0.000 0.784 106 G HN 0.635 nan 8.290 nan 0.000 0.541 107 R N -1.845 118.593 120.500 -0.103 0.000 2.435 107 R HA 0.423 4.763 4.340 0.001 0.000 0.221 107 R C -0.464 175.635 176.300 -0.335 0.000 0.885 107 R CA -0.063 55.857 56.100 -0.299 0.000 1.018 107 R CB 1.197 31.444 30.300 -0.087 0.000 1.259 107 R HN 0.193 nan 8.270 nan 0.000 0.597 108 V N 1.168 121.016 119.914 -0.111 0.000 3.078 108 V HA 0.483 4.604 4.120 0.001 0.000 0.311 108 V C -1.531 174.501 176.094 -0.103 0.000 1.138 108 V CA -1.004 61.117 62.300 -0.298 0.000 1.007 108 V CB 2.516 33.914 31.823 -0.709 0.000 1.045 108 V HN 0.001 nan 8.190 nan 0.000 0.432 109 L N 4.272 125.359 121.223 -0.227 0.000 2.325 109 L HA 0.657 4.997 4.340 0.001 0.000 0.278 109 L C -0.794 175.917 176.870 -0.265 0.000 1.023 109 L CA -0.915 53.750 54.840 -0.292 0.000 0.811 109 L CB 1.910 43.792 42.059 -0.295 0.000 1.249 109 L HN 0.335 nan 8.230 nan 0.000 0.431 110 V N 2.888 122.622 119.914 -0.300 0.000 2.370 110 V HA 0.392 4.512 4.120 0.001 0.000 0.279 110 V C -0.516 175.377 176.094 -0.335 0.000 1.029 110 V CA -0.297 61.885 62.300 -0.197 0.000 0.870 110 V CB 1.105 32.858 31.823 -0.116 0.000 0.984 110 V HN 0.359 nan 8.190 nan 0.000 0.451 111 F N 4.300 124.064 119.950 -0.310 0.000 2.469 111 F HA 0.760 5.287 4.527 0.001 0.000 0.332 111 F C 0.064 175.740 175.800 -0.207 0.000 1.103 111 F CA -0.774 56.941 58.000 -0.475 0.000 0.979 111 F CB 2.211 40.511 39.000 -1.167 0.000 1.137 111 F HN 0.386 nan 8.300 nan 0.000 0.463 112 V N 1.847 121.861 119.914 0.167 0.000 2.841 112 V HA 0.669 4.789 4.120 0.001 0.000 0.310 112 V C -1.002 175.370 176.094 0.464 0.000 1.090 112 V CA -0.903 61.604 62.300 0.344 0.000 0.930 112 V CB 1.959 33.884 31.823 0.170 0.000 1.014 112 V HN 0.874 nan 8.190 nan 0.000 0.425 113 M N 3.771 123.604 119.600 0.389 0.000 2.253 113 M HA 0.754 5.234 4.480 0.001 0.000 0.314 113 M C 0.332 176.674 176.300 0.070 0.000 1.019 113 M CA -0.217 55.184 55.300 0.169 0.000 0.932 113 M CB 1.559 34.068 32.600 -0.152 0.000 1.606 113 M HN 1.164 nan 8.290 nan 0.000 0.430 114 G N 3.918 112.779 108.800 0.101 0.000 2.527 114 G HA2 0.251 4.211 3.960 0.001 0.000 0.248 114 G HA3 0.251 4.211 3.960 0.001 0.000 0.248 114 G C -0.496 174.445 174.900 0.068 0.000 1.231 114 G CA -0.544 44.613 45.100 0.096 0.000 0.838 114 G HN 0.778 nan 8.290 nan 0.000 0.570 115 K N 0.055 120.487 120.400 0.054 0.000 2.234 115 K HA 0.031 4.351 4.320 0.001 0.000 0.251 115 K C 0.740 177.482 176.600 0.238 0.000 1.011 115 K CA -0.018 56.311 56.287 0.071 0.000 0.889 115 K CB 0.547 33.075 32.500 0.045 0.000 1.011 115 K HN 0.689 nan 8.250 nan 0.000 0.505 116 E N 0.016 120.396 120.200 0.300 0.000 2.465 116 E HA -0.088 4.262 4.350 0.001 0.000 0.260 116 E C 0.574 177.262 176.600 0.146 0.000 0.980 116 E CA 0.880 57.441 56.400 0.267 0.000 0.927 116 E CB 0.024 29.853 29.700 0.216 0.000 0.934 116 E HN 0.712 nan 8.360 nan 0.000 0.459 117 G N 2.779 111.652 108.800 0.123 0.000 2.199 117 G HA2 -0.266 3.695 3.960 0.001 0.000 0.254 117 G HA3 -0.266 3.695 3.960 0.001 0.000 0.254 117 G C 0.109 175.112 174.900 0.171 0.000 0.982 117 G CA 0.106 45.281 45.100 0.125 0.000 0.632 117 G HN 0.533 nan 8.290 nan 0.000 0.529 118 V N 2.767 122.779 119.914 0.163 0.000 2.432 118 V HA 0.319 4.439 4.120 0.001 0.000 0.271 118 V C 1.010 177.246 176.094 0.237 0.000 1.046 118 V CA -0.633 61.760 62.300 0.154 0.000 0.945 118 V CB 0.711 32.602 31.823 0.113 0.000 0.992 118 V HN 0.392 nan 8.190 nan 0.000 0.471 119 H N 2.993 122.084 119.070 0.035 0.000 2.679 119 H HA 0.112 4.669 4.556 0.001 0.000 0.369 119 H C 1.339 176.687 175.328 0.033 0.000 1.178 119 H CA 0.044 56.109 56.048 0.029 0.000 1.419 119 H CB 1.287 31.060 29.762 0.019 0.000 1.458 119 H HN 0.798 nan 8.280 nan 0.000 0.605 120 G N 1.260 110.123 108.800 0.105 0.000 2.443 120 G HA2 -0.221 3.739 3.960 0.001 0.000 0.219 120 G HA3 -0.221 3.739 3.960 0.001 0.000 0.219 120 G C 1.722 176.662 174.900 0.066 0.000 1.131 120 G CA 0.598 45.737 45.100 0.065 0.000 0.775 120 G HN 0.729 nan 8.290 nan 0.000 0.547 121 G N 0.927 109.775 108.800 0.080 0.000 2.446 121 G HA2 0.004 3.964 3.960 0.001 0.000 0.217 121 G HA3 0.004 3.964 3.960 0.001 0.000 0.217 121 G C 1.743 176.673 174.900 0.050 0.000 1.168 121 G CA 1.343 46.477 45.100 0.056 0.000 0.771 121 G HN 0.546 nan 8.290 nan 0.000 0.551 122 G N 0.500 109.338 108.800 0.063 0.000 2.421 122 G HA2 -0.025 3.936 3.960 0.001 0.000 0.217 122 G HA3 -0.025 3.936 3.960 0.001 0.000 0.217 122 G C 1.795 176.728 174.900 0.055 0.000 1.143 122 G CA 0.543 45.673 45.100 0.050 0.000 0.784 122 G HN 0.425 nan 8.290 nan 0.000 0.541 123 L N 0.511 121.773 121.223 0.065 0.000 2.056 123 L HA -0.085 4.255 4.340 0.001 0.000 0.207 123 L C 2.732 179.633 176.870 0.053 0.000 1.078 123 L CA 1.032 55.911 54.840 0.065 0.000 0.749 123 L CB -0.471 41.634 42.059 0.077 0.000 0.901 123 L HN 0.223 nan 8.230 nan 0.000 0.433 124 N N 1.155 119.881 118.700 0.043 0.000 2.104 124 N HA -0.263 4.477 4.740 0.001 0.000 0.190 124 N C 1.899 177.452 175.510 0.072 0.000 1.024 124 N CA 1.674 54.746 53.050 0.037 0.000 0.853 124 N CB 0.041 38.537 38.487 0.015 0.000 1.008 124 N HN 0.321 nan 8.380 nan 0.000 0.424 125 K N 1.276 121.714 120.400 0.063 0.000 2.097 125 K HA -0.168 4.152 4.320 0.001 0.000 0.206 125 K C 2.166 178.846 176.600 0.134 0.000 1.049 125 K CA 1.272 57.616 56.287 0.095 0.000 0.933 125 K CB -0.126 32.407 32.500 0.054 0.000 0.717 125 K HN 0.085 nan 8.250 nan 0.000 0.442 126 K N 0.081 120.534 120.400 0.088 0.000 2.026 126 K HA -0.129 4.191 4.320 0.001 0.000 0.208 126 K C 2.018 178.659 176.600 0.069 0.000 1.048 126 K CA 1.324 57.655 56.287 0.073 0.000 0.929 126 K CB -0.237 32.298 32.500 0.059 0.000 0.713 126 K HN 0.236 nan 8.250 nan 0.000 0.439 127 A N 0.400 123.253 122.820 0.055 0.000 1.898 127 A HA -0.188 4.133 4.320 0.001 0.000 0.216 127 A C 2.076 179.669 177.584 0.015 0.000 1.181 127 A CA 1.452 53.493 52.037 0.008 0.000 0.620 127 A CB -0.984 17.988 19.000 -0.048 0.000 0.819 127 A HN 0.602 nan 8.150 nan 0.000 0.442 128 Y N 0.946 121.228 120.300 -0.031 0.000 2.081 128 Y HA -0.260 4.290 4.550 0.001 0.000 0.280 128 Y C 2.909 178.818 175.900 0.016 0.000 1.163 128 Y CA 2.171 60.260 58.100 -0.018 0.000 1.135 128 Y CB -0.584 37.869 38.460 -0.012 0.000 0.970 128 Y HN 0.322 nan 8.280 nan 0.000 0.498 129 S N -0.413 115.314 115.700 0.045 0.000 2.356 129 S HA -0.253 4.217 4.470 0.001 0.000 0.223 129 S C 2.103 176.694 174.600 -0.015 0.000 1.032 129 S CA 1.697 59.901 58.200 0.008 0.000 1.005 129 S CB -0.556 62.709 63.200 0.109 0.000 0.867 129 S HN 0.609 nan 8.310 nan 0.000 0.449 130 M N 1.818 121.431 119.600 0.022 0.000 2.132 130 M HA 0.200 4.681 4.480 0.001 0.000 0.263 130 M C 2.001 178.350 176.300 0.082 0.000 1.065 130 M CA 1.728 57.081 55.300 0.090 0.000 1.122 130 M CB -0.969 31.689 32.600 0.097 0.000 1.365 130 M HN 0.338 nan 8.290 nan 0.000 0.411 131 A N 0.023 122.822 122.820 -0.035 0.000 1.933 131 A HA -0.221 4.099 4.320 0.001 0.000 0.218 131 A C 2.248 179.779 177.584 -0.089 0.000 1.175 131 A CA 2.102 54.097 52.037 -0.070 0.000 0.628 131 A CB -0.874 18.042 19.000 -0.140 0.000 0.814 131 A HN 0.646 nan 8.150 nan 0.000 0.444 132 K N -1.747 118.522 120.400 -0.218 0.000 2.026 132 K HA -0.223 4.097 4.320 0.001 0.000 0.208 132 K C 1.944 178.532 176.600 -0.020 0.000 1.048 132 K CA 1.769 57.934 56.287 -0.205 0.000 0.929 132 K CB -0.458 31.801 32.500 -0.401 0.000 0.713 132 K HN 0.462 nan 8.250 nan 0.000 0.439 133 Y N 1.637 121.907 120.300 -0.050 0.000 2.114 133 Y HA -0.248 4.303 4.550 0.001 0.000 0.282 133 Y C 1.825 177.769 175.900 0.073 0.000 1.165 133 Y CA 1.880 59.997 58.100 0.029 0.000 1.148 133 Y CB -0.209 38.290 38.460 0.066 0.000 0.972 133 Y HN 0.035 nan 8.280 nan 0.000 0.504 134 L N -0.188 121.152 121.223 0.196 0.000 2.046 134 L HA -0.236 4.104 4.340 0.001 0.000 0.208 134 L C 2.760 179.701 176.870 0.119 0.000 1.077 134 L CA 1.778 56.716 54.840 0.162 0.000 0.747 134 L CB -0.621 41.558 42.059 0.199 0.000 0.896 134 L HN 0.175 nan 8.230 nan 0.000 0.432 135 R N 0.381 120.915 120.500 0.057 0.000 2.083 135 R HA -0.207 4.133 4.340 0.001 0.000 0.237 135 R C 1.739 178.042 176.300 0.006 0.000 1.137 135 R CA 2.140 58.259 56.100 0.032 0.000 0.951 135 R CB -0.224 30.072 30.300 -0.008 0.000 0.851 135 R HN 0.301 nan 8.270 nan 0.000 0.434 136 D N -0.173 120.202 120.400 -0.043 0.000 2.264 136 D HA -0.057 4.584 4.640 0.001 0.000 0.208 136 D C 1.244 177.495 176.300 -0.082 0.000 0.966 136 D CA 1.027 54.987 54.000 -0.067 0.000 0.864 136 D CB 0.078 40.822 40.800 -0.095 0.000 0.933 136 D HN 0.169 nan 8.370 nan 0.000 0.499 137 S N -1.075 114.573 115.700 -0.087 0.000 2.605 137 S HA 0.309 4.779 4.470 0.001 0.000 0.217 137 S C 1.507 176.220 174.600 0.188 0.000 0.958 137 S CA 0.421 58.614 58.200 -0.012 0.000 0.919 137 S CB 0.795 63.939 63.200 -0.094 0.000 0.780 137 S HN 0.410 nan 8.310 nan 0.000 0.507 138 G N 0.656 109.528 108.800 0.120 0.000 2.141 138 G HA2 -0.233 3.727 3.960 0.001 0.000 0.231 138 G HA3 -0.233 3.727 3.960 0.001 0.000 0.231 138 G C -0.063 174.788 174.900 -0.082 0.000 0.984 138 G CA -0.262 44.856 45.100 0.029 0.000 0.660 138 G HN 0.416 nan 8.290 nan 0.000 0.525 139 F N 0.000 119.967 119.950 0.028 0.000 2.286 139 F HA 0.000 4.527 4.527 0.001 0.000 0.279 139 F CA 0.000 58.039 58.000 0.066 0.000 1.383 139 F CB 0.000 39.099 39.000 0.165 0.000 1.145 139 F HN 0.000 nan 8.300 nan 0.000 0.574