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 3ag0_1_A DATA FIRST_RESID 18 DATA SEQUENCE ELSEAERKAV QAMWARLYAN CEDVGVAILV RFFVNFPSAK QYFSQFKHME DATA SEQUENCE DPLEMERSPQ LRKHACRVMG ALNTVVENLH DPDKVSSVLA LVGKAHALKH DATA SEQUENCE KVEPVYFKIL SGVILEVVAE EFASDFPPET QRAWAKLRGL IYSHVTAAYK DATA SEQUENCE EVGWVQQV 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 18 E HA 0.000 nan 4.350 nan 0.000 0.291 18 E C 0.000 176.570 176.600 -0.050 0.000 1.382 18 E CA 0.000 56.380 56.400 -0.034 0.000 0.976 18 E CB 0.000 29.686 29.700 -0.023 0.000 0.812 19 L N 0.921 122.106 121.223 -0.063 0.000 2.895 19 L HA -0.169 4.032 4.340 -0.232 0.000 0.661 19 L C 0.914 177.747 176.870 -0.062 0.000 1.020 19 L CA 1.025 55.816 54.840 -0.082 0.000 1.342 19 L CB -2.137 39.856 42.059 -0.110 0.000 1.851 19 L HN 0.639 nan 8.230 nan 0.000 0.881 20 S N 1.219 116.885 115.700 -0.056 0.000 2.632 20 S HA 0.209 4.540 4.470 -0.232 0.000 0.254 20 S C 1.162 175.734 174.600 -0.047 0.000 1.291 20 S CA 0.510 58.684 58.200 -0.044 0.000 0.974 20 S CB 1.376 64.551 63.200 -0.042 0.000 1.016 20 S HN 0.595 nan 8.310 nan 0.000 0.579 21 E N 0.074 120.250 120.200 -0.039 0.000 2.076 21 E HA 0.053 4.264 4.350 -0.232 0.000 0.190 21 E C 2.190 178.763 176.600 -0.045 0.000 0.979 21 E CA 0.927 57.304 56.400 -0.039 0.000 0.807 21 E CB -0.627 29.053 29.700 -0.033 0.000 0.761 21 E HN 0.729 nan 8.360 nan 0.000 0.454 22 A N 1.133 123.927 122.820 -0.043 0.000 1.845 22 A HA -0.244 3.937 4.320 -0.232 0.000 0.215 22 A C 1.975 179.524 177.584 -0.058 0.000 1.195 22 A CA 1.784 53.795 52.037 -0.043 0.000 0.616 22 A CB -0.722 18.257 19.000 -0.036 0.000 0.832 22 A HN 0.284 nan 8.150 nan 0.000 0.443 23 E N -0.863 119.295 120.200 -0.070 0.000 2.086 23 E HA -0.264 3.947 4.350 -0.232 0.000 0.200 23 E C 2.292 178.807 176.600 -0.142 0.000 1.012 23 E CA 1.418 57.757 56.400 -0.103 0.000 0.812 23 E CB -0.215 29.423 29.700 -0.104 0.000 0.743 23 E HN 0.511 nan 8.360 nan 0.000 0.453 24 R N 0.627 121.056 120.500 -0.119 0.000 2.159 24 R HA -0.134 4.067 4.340 -0.232 0.000 0.237 24 R C 1.731 177.966 176.300 -0.108 0.000 1.131 24 R CA 1.123 57.149 56.100 -0.124 0.000 0.982 24 R CB 0.185 30.439 30.300 -0.076 0.000 0.868 24 R HN 0.046 nan 8.270 nan 0.000 0.453 25 K N -1.177 119.174 120.400 -0.082 0.000 2.284 25 K HA 0.115 4.296 4.320 -0.232 0.000 0.198 25 K C 1.884 178.456 176.600 -0.048 0.000 1.048 25 K CA 0.717 56.972 56.287 -0.054 0.000 0.987 25 K CB 0.266 32.743 32.500 -0.040 0.000 0.800 25 K HN 0.085 nan 8.250 nan 0.000 0.486 26 A N 1.701 124.482 122.820 -0.065 0.000 1.855 26 A HA -0.101 4.079 4.320 -0.232 0.000 0.215 26 A C 2.438 179.991 177.584 -0.053 0.000 1.191 26 A CA 1.380 53.391 52.037 -0.043 0.000 0.613 26 A CB -0.789 18.187 19.000 -0.040 0.000 0.829 26 A HN 0.010 nan 8.150 nan 0.000 0.442 27 V N -0.144 119.646 119.914 -0.208 0.000 2.287 27 V HA -0.344 3.637 4.120 -0.232 0.000 0.248 27 V C 2.722 178.736 176.094 -0.132 0.000 1.053 27 V CA 2.433 64.464 62.300 -0.448 0.000 1.027 27 V CB -0.903 30.422 31.823 -0.831 0.000 0.646 27 V HN 0.692 nan 8.190 nan 0.000 0.447 28 Q N -0.636 119.110 119.800 -0.091 0.000 2.096 28 Q HA -0.203 3.998 4.340 -0.232 0.000 0.204 28 Q C 2.289 178.368 176.000 0.132 0.000 0.982 28 Q CA 2.029 57.852 55.803 0.034 0.000 0.850 28 Q CB -0.330 28.407 28.738 -0.002 0.000 0.901 28 Q HN 0.691 nan 8.270 nan 0.000 0.422 29 A N 0.026 122.894 122.820 0.079 0.000 1.872 29 A HA -0.184 3.997 4.320 -0.232 0.000 0.214 29 A C 2.013 179.664 177.584 0.111 0.000 1.187 29 A CA 1.328 53.416 52.037 0.086 0.000 0.614 29 A CB -0.529 18.494 19.000 0.039 0.000 0.826 29 A HN 0.443 nan 8.150 nan 0.000 0.442 30 M N -1.260 118.377 119.600 0.062 0.000 2.080 30 M HA -0.179 4.161 4.480 -0.232 0.000 0.260 30 M C 2.117 178.612 176.300 0.324 0.000 1.068 30 M CA 2.023 57.270 55.300 -0.089 0.000 1.109 30 M CB -0.219 32.360 32.600 -0.036 0.000 1.342 30 M HN 0.802 nan 8.290 nan 0.000 0.405 31 W N 0.603 122.095 121.300 0.319 0.000 2.436 31 W HA -0.109 4.400 4.660 -0.252 0.000 0.284 31 W C 1.946 178.629 176.519 0.273 0.000 1.225 31 W CA 1.417 58.977 57.345 0.357 0.000 1.271 31 W CB -0.324 29.321 29.460 0.309 0.000 1.114 31 W HN 0.305 nan 8.180 nan 0.000 0.559 32 A N 1.718 124.701 122.820 0.272 0.000 1.865 32 A HA -0.243 3.938 4.320 -0.232 0.000 0.217 32 A C 2.055 179.691 177.584 0.086 0.000 1.191 32 A CA 2.080 54.218 52.037 0.169 0.000 0.623 32 A CB -1.051 18.054 19.000 0.175 0.000 0.826 32 A HN 0.357 nan 8.150 nan 0.000 0.444 33 R N -1.002 119.588 120.500 0.150 0.000 2.189 33 R HA 0.014 4.215 4.340 -0.232 0.000 0.223 33 R C 1.941 178.273 176.300 0.054 0.000 1.092 33 R CA 0.721 56.906 56.100 0.141 0.000 0.989 33 R CB -0.252 30.224 30.300 0.293 0.000 0.876 33 R HN 0.404 nan 8.270 nan 0.000 0.457 34 L N -0.575 120.666 121.223 0.030 0.000 2.068 34 L HA -0.138 4.063 4.340 -0.232 0.000 0.204 34 L C 1.901 178.556 176.870 -0.357 0.000 1.076 34 L CA 1.685 56.435 54.840 -0.150 0.000 0.753 34 L CB -0.701 41.283 42.059 -0.126 0.000 0.910 34 L HN 0.162 nan 8.230 nan 0.000 0.439 35 Y N 0.907 120.779 120.300 -0.715 0.000 2.421 35 Y HA -0.060 4.345 4.550 -0.241 0.000 0.292 35 Y C 2.239 177.978 175.900 -0.268 0.000 1.136 35 Y CA 0.806 58.533 58.100 -0.622 0.000 1.255 35 Y CB -0.228 37.855 38.460 -0.629 0.000 0.991 35 Y HN 0.201 nan 8.280 nan 0.000 0.552 36 A N -0.419 122.277 122.820 -0.207 0.000 2.248 36 A HA -0.074 4.107 4.320 -0.232 0.000 0.210 36 A C 1.476 178.925 177.584 -0.225 0.000 1.174 36 A CA 1.195 53.119 52.037 -0.189 0.000 0.750 36 A CB -0.408 18.545 19.000 -0.078 0.000 0.780 36 A HN 0.497 nan 8.150 nan 0.000 0.478 37 N N -1.419 117.124 118.700 -0.261 0.000 2.194 37 N HA -0.008 4.593 4.740 -0.232 0.000 0.231 37 N C 1.244 176.606 175.510 -0.247 0.000 1.247 37 N CA 0.606 53.524 53.050 -0.220 0.000 0.884 37 N CB 0.036 38.417 38.487 -0.177 0.000 1.146 37 N HN 0.514 nan 8.380 nan 0.000 0.516 38 C N 1.866 120.943 119.300 -0.371 0.000 2.284 38 C HA -0.341 3.980 4.460 -0.232 0.000 0.254 38 C C 2.105 176.996 174.990 -0.165 0.000 1.073 38 C CA 2.142 60.962 59.018 -0.330 0.000 1.836 38 C CB -0.862 26.521 27.740 -0.595 0.000 1.997 38 C HN 0.510 nan 8.230 nan 0.000 0.414 39 E N 1.016 121.116 120.200 -0.165 0.000 2.054 39 E HA -0.255 3.956 4.350 -0.232 0.000 0.225 39 E C 1.811 178.360 176.600 -0.086 0.000 1.048 39 E CA 2.586 58.923 56.400 -0.105 0.000 0.899 39 E CB -0.530 29.106 29.700 -0.106 0.000 0.801 39 E HN 0.731 nan 8.360 nan 0.000 0.495 40 D N -0.448 119.894 120.400 -0.096 0.000 2.178 40 D HA -0.075 4.425 4.640 -0.232 0.000 0.202 40 D C 1.997 178.244 176.300 -0.088 0.000 0.974 40 D CA 0.570 54.519 54.000 -0.086 0.000 0.841 40 D CB -0.148 40.598 40.800 -0.089 0.000 0.953 40 D HN 0.002 nan 8.370 nan 0.000 0.478 41 V N 0.592 120.445 119.914 -0.103 0.000 2.358 41 V HA -0.098 3.883 4.120 -0.232 0.000 0.246 41 V C 2.473 178.530 176.094 -0.063 0.000 1.047 41 V CA 1.927 64.168 62.300 -0.098 0.000 1.035 41 V CB -0.819 30.926 31.823 -0.131 0.000 0.658 41 V HN 0.242 nan 8.190 nan 0.000 0.452 42 G N -0.348 108.426 108.800 -0.043 0.000 2.418 42 G HA2 -0.190 3.631 3.960 -0.232 0.000 0.217 42 G HA3 -0.190 3.631 3.960 -0.232 0.000 0.217 42 G C 1.685 176.561 174.900 -0.040 0.000 1.158 42 G CA 1.155 46.251 45.100 -0.007 0.000 0.771 42 G HN 0.362 nan 8.290 nan 0.000 0.545 43 V N 1.514 121.397 119.914 -0.052 0.000 2.343 43 V HA -0.127 3.853 4.120 -0.232 0.000 0.247 43 V C 3.315 179.363 176.094 -0.077 0.000 1.051 43 V CA 1.993 64.252 62.300 -0.068 0.000 1.036 43 V CB -0.717 31.068 31.823 -0.063 0.000 0.654 43 V HN 0.471 nan 8.190 nan 0.000 0.451 44 A N -0.355 122.423 122.820 -0.070 0.000 1.933 44 A HA -0.149 4.032 4.320 -0.232 0.000 0.218 44 A C 2.171 179.716 177.584 -0.065 0.000 1.175 44 A CA 1.738 53.735 52.037 -0.067 0.000 0.628 44 A CB -0.451 18.506 19.000 -0.071 0.000 0.814 44 A HN 0.514 nan 8.150 nan 0.000 0.444 45 I N -1.191 119.338 120.570 -0.069 0.000 2.163 45 I HA -0.204 3.827 4.170 -0.232 0.000 0.240 45 I C 2.361 178.414 176.117 -0.106 0.000 1.081 45 I CA 0.870 62.127 61.300 -0.071 0.000 1.353 45 I CB -0.338 37.623 38.000 -0.066 0.000 1.054 45 I HN 0.241 nan 8.210 nan 0.000 0.407 46 L N 0.361 121.482 121.223 -0.170 0.000 1.989 46 L HA -0.209 3.992 4.340 -0.232 0.000 0.211 46 L C 2.487 179.157 176.870 -0.333 0.000 1.071 46 L CA 1.722 56.358 54.840 -0.340 0.000 0.749 46 L CB -0.782 41.089 42.059 -0.312 0.000 0.890 46 L HN 0.017 nan 8.230 nan 0.000 0.431 47 V N -0.798 119.029 119.914 -0.144 0.000 2.380 47 V HA -0.339 3.641 4.120 -0.232 0.000 0.251 47 V C 2.673 178.763 176.094 -0.007 0.000 1.063 47 V CA 1.954 64.232 62.300 -0.036 0.000 1.055 47 V CB -0.622 31.177 31.823 -0.040 0.000 0.657 47 V HN 0.409 nan 8.190 nan 0.000 0.455 48 R N -1.493 118.995 120.500 -0.020 0.000 2.153 48 R HA -0.072 4.129 4.340 -0.232 0.000 0.218 48 R C 2.113 178.463 176.300 0.085 0.000 1.072 48 R CA 1.147 57.259 56.100 0.020 0.000 0.990 48 R CB -0.209 30.098 30.300 0.010 0.000 0.889 48 R HN 0.547 nan 8.270 nan 0.000 0.452 49 F N -0.097 119.775 119.950 -0.129 0.000 2.163 49 F HA -0.088 4.359 4.527 -0.133 0.000 0.297 49 F C 1.268 177.098 175.800 0.050 0.000 1.094 49 F CA 1.166 59.116 58.000 -0.082 0.000 1.290 49 F CB -0.196 38.612 39.000 -0.319 0.000 1.017 49 F HN -0.114 nan 8.300 nan 0.000 0.483 50 F N -0.235 119.682 119.950 -0.055 0.000 2.502 50 F HA -0.037 4.448 4.527 -0.070 0.000 0.298 50 F C 2.318 178.045 175.800 -0.121 0.000 1.111 50 F CA 0.562 58.463 58.000 -0.164 0.000 1.445 50 F CB -1.341 37.592 39.000 -0.113 0.000 1.081 50 F HN -0.147 nan 8.300 nan 0.000 0.558 51 V N -0.253 119.705 119.914 0.075 0.000 2.535 51 V HA -0.188 3.793 4.120 -0.232 0.000 0.246 51 V C 1.790 177.833 176.094 -0.086 0.000 1.045 51 V CA 1.573 63.873 62.300 0.001 0.000 1.058 51 V CB -0.577 31.243 31.823 -0.005 0.000 0.689 51 V HN 0.326 nan 8.190 nan 0.000 0.461 52 N N -0.708 117.921 118.700 -0.118 0.000 2.171 52 N HA -0.008 4.593 4.740 -0.232 0.000 0.184 52 N C -0.046 175.013 175.510 -0.752 0.000 1.021 52 N CA 0.992 53.818 53.050 -0.374 0.000 0.854 52 N CB 0.105 38.450 38.487 -0.237 0.000 0.994 52 N HN 0.405 nan 8.380 nan 0.000 0.426 53 F N -0.243 119.646 119.950 -0.103 0.000 2.660 53 F HA 0.359 4.743 4.527 -0.238 0.000 0.352 53 F C -2.143 173.600 175.800 -0.095 0.000 1.257 53 F CA -1.928 56.020 58.000 -0.086 0.000 1.200 53 F CB 1.787 40.731 39.000 -0.093 0.000 1.473 53 F HN -0.175 nan 8.300 nan 0.000 0.561 54 P HA -0.089 nan 4.420 nan 0.000 0.234 54 P C 0.844 178.144 177.300 0.000 0.000 1.162 54 P CA 1.083 64.191 63.100 0.012 0.000 0.759 54 P CB 0.114 31.804 31.700 -0.018 0.000 0.813 55 S N -1.263 114.475 115.700 0.063 0.000 2.517 55 S HA 0.223 4.553 4.470 -0.232 0.000 0.214 55 S C 1.750 176.328 174.600 -0.037 0.000 0.991 55 S CA 0.323 58.546 58.200 0.038 0.000 0.906 55 S CB -0.057 63.234 63.200 0.151 0.000 0.789 55 S HN 0.171 nan 8.310 nan 0.000 0.513 56 A N 1.443 124.240 122.820 -0.038 0.000 2.251 56 A HA 0.250 4.431 4.320 -0.232 0.000 0.209 56 A C 1.832 179.586 177.584 0.285 0.000 1.187 56 A CA 0.390 52.386 52.037 -0.068 0.000 0.823 56 A CB -0.233 18.546 19.000 -0.370 0.000 0.846 56 A HN 0.335 nan 8.150 nan 0.000 0.486 57 K N 0.397 120.795 120.400 -0.004 0.000 2.296 57 K HA -0.142 4.039 4.320 -0.232 0.000 0.200 57 K C 2.127 178.679 176.600 -0.081 0.000 1.048 57 K CA 1.113 57.236 56.287 -0.273 0.000 0.966 57 K CB -0.071 32.172 32.500 -0.428 0.000 0.754 57 K HN 0.782 nan 8.250 nan 0.000 0.466 58 Q N -0.850 118.838 119.800 -0.187 0.000 2.226 58 Q HA -0.205 3.996 4.340 -0.232 0.000 0.204 58 Q C 0.950 176.767 176.000 -0.305 0.000 0.975 58 Q CA 1.506 57.129 55.803 -0.300 0.000 0.866 58 Q CB -0.352 28.120 28.738 -0.442 0.000 0.915 58 Q HN 0.344 nan 8.270 nan 0.000 0.440 59 Y N -0.178 120.061 120.300 -0.101 0.000 2.395 59 Y HA 0.131 4.534 4.550 -0.244 0.000 0.293 59 Y C 0.216 175.831 175.900 -0.475 0.000 1.123 59 Y CA -0.126 57.811 58.100 -0.271 0.000 1.227 59 Y CB 0.147 38.383 38.460 -0.373 0.000 1.012 59 Y HN 0.004 nan 8.280 nan 0.000 0.552 60 F N 0.440 120.382 119.950 -0.014 0.000 2.424 60 F HA 0.164 4.483 4.527 -0.346 0.000 0.356 60 F C 1.418 177.053 175.800 -0.274 0.000 1.110 60 F CA -0.673 57.200 58.000 -0.211 0.000 1.161 60 F CB 0.977 39.818 39.000 -0.265 0.000 1.115 60 F HN -0.138 nan 8.300 nan 0.000 0.507 61 S N 1.053 116.676 115.700 -0.127 0.000 2.607 61 S HA -0.081 4.250 4.470 -0.232 0.000 0.224 61 S C 0.904 175.421 174.600 -0.139 0.000 0.969 61 S CA 0.350 58.486 58.200 -0.107 0.000 0.927 61 S CB -0.403 62.758 63.200 -0.064 0.000 0.772 61 S HN 0.814 nan 8.310 nan 0.000 0.533 62 Q N -0.698 118.909 119.800 -0.323 0.000 2.316 62 Q HA 0.364 4.565 4.340 -0.232 0.000 0.235 62 Q C 0.413 176.240 176.000 -0.289 0.000 0.863 62 Q CA 0.060 55.648 55.803 -0.359 0.000 0.939 62 Q CB -0.032 28.375 28.738 -0.551 0.000 1.108 62 Q HN 0.594 nan 8.270 nan 0.000 0.522 63 F N 1.469 121.434 119.950 0.025 0.000 2.746 63 F HA 0.260 4.627 4.527 -0.266 0.000 0.313 63 F C 1.607 177.315 175.800 -0.153 0.000 1.095 63 F CA -0.497 57.438 58.000 -0.107 0.000 1.224 63 F CB 0.043 38.845 39.000 -0.330 0.000 1.060 63 F HN -0.032 nan 8.300 nan 0.000 0.584 64 K N -0.086 120.287 120.400 -0.045 0.000 2.366 64 K HA -0.231 3.949 4.320 -0.232 0.000 0.202 64 K C 0.784 177.223 176.600 -0.268 0.000 1.045 64 K CA 2.360 58.545 56.287 -0.171 0.000 0.934 64 K CB -0.580 31.793 32.500 -0.212 0.000 0.746 64 K HN 0.395 nan 8.250 nan 0.000 0.470 65 H N -1.092 117.975 119.070 -0.006 0.000 3.205 65 H HA 0.326 4.745 4.556 -0.229 0.000 0.252 65 H C -0.003 175.330 175.328 0.009 0.000 1.015 65 H CA -0.505 55.541 56.048 -0.004 0.000 1.192 65 H CB 0.556 30.317 29.762 -0.002 0.000 1.474 65 H HN -0.020 nan 8.280 nan 0.000 0.484 66 M N 1.543 121.231 119.600 0.147 0.000 2.356 66 M HA -0.043 4.298 4.480 -0.232 0.000 0.348 66 M C 0.397 176.724 176.300 0.045 0.000 1.595 66 M CA 1.000 56.361 55.300 0.101 0.000 1.095 66 M CB 0.687 33.360 32.600 0.123 0.000 1.963 66 M HN 0.407 nan 8.290 nan 0.000 0.459 67 E N 1.026 121.249 120.200 0.040 0.000 2.372 67 E HA -0.029 4.182 4.350 -0.232 0.000 0.201 67 E C -0.166 176.439 176.600 0.009 0.000 0.938 67 E CA 0.061 56.471 56.400 0.017 0.000 0.944 67 E CB 0.508 30.222 29.700 0.024 0.000 0.937 67 E HN 0.618 nan 8.360 nan 0.000 0.495 68 D N 2.139 122.546 120.400 0.011 0.000 2.344 68 D HA -0.006 4.495 4.640 -0.232 0.000 0.253 68 D C -1.629 174.670 176.300 -0.002 0.000 1.255 68 D CA -1.989 52.013 54.000 0.004 0.000 0.894 68 D CB 1.059 41.862 40.800 0.005 0.000 1.067 68 D HN -0.074 nan 8.370 nan 0.000 0.492 69 P HA -0.167 nan 4.420 nan 0.000 0.231 69 P C 1.091 178.380 177.300 -0.018 0.000 1.154 69 P CA 0.262 63.356 63.100 -0.011 0.000 0.762 69 P CB 0.300 31.995 31.700 -0.007 0.000 0.790 70 L N 0.356 121.571 121.223 -0.014 0.000 2.145 70 L HA 0.050 4.250 4.340 -0.232 0.000 0.201 70 L C 2.364 179.226 176.870 -0.013 0.000 1.075 70 L CA 1.723 56.554 54.840 -0.015 0.000 0.773 70 L CB -1.030 41.023 42.059 -0.010 0.000 0.936 70 L HN -0.210 nan 8.230 nan 0.000 0.451 71 E N -0.758 119.439 120.200 -0.005 0.000 2.118 71 E HA -0.262 3.949 4.350 -0.232 0.000 0.195 71 E C 2.078 178.674 176.600 -0.007 0.000 0.992 71 E CA 1.903 58.306 56.400 0.006 0.000 0.804 71 E CB -0.205 29.509 29.700 0.023 0.000 0.741 71 E HN 0.475 nan 8.360 nan 0.000 0.458 72 M N 0.247 119.826 119.600 -0.035 0.000 2.062 72 M HA -0.171 4.170 4.480 -0.232 0.000 0.259 72 M C 2.294 178.540 176.300 -0.089 0.000 1.076 72 M CA 1.279 56.518 55.300 -0.101 0.000 1.122 72 M CB -0.156 32.376 32.600 -0.114 0.000 1.312 72 M HN -0.012 nan 8.290 nan 0.000 0.412 73 E N 0.587 120.750 120.200 -0.063 0.000 2.200 73 E HA -0.314 3.897 4.350 -0.232 0.000 0.211 73 E C 1.910 178.482 176.600 -0.047 0.000 1.048 73 E CA 2.326 58.694 56.400 -0.054 0.000 0.851 73 E CB -0.130 29.546 29.700 -0.040 0.000 0.747 73 E HN 0.566 nan 8.360 nan 0.000 0.462 74 R N 0.054 120.534 120.500 -0.034 0.000 2.206 74 R HA 0.095 4.296 4.340 -0.232 0.000 0.198 74 R C 1.269 177.563 176.300 -0.010 0.000 0.986 74 R CA 0.524 56.611 56.100 -0.022 0.000 1.029 74 R CB -0.264 30.028 30.300 -0.014 0.000 0.966 74 R HN -0.081 nan 8.270 nan 0.000 0.487 75 S N 2.704 118.403 115.700 -0.001 0.000 2.737 75 S HA 0.043 4.373 4.470 -0.232 0.000 0.315 75 S C -1.509 173.117 174.600 0.044 0.000 1.236 75 S CA -1.157 57.065 58.200 0.037 0.000 1.093 75 S CB 0.761 64.013 63.200 0.085 0.000 0.832 75 S HN 0.134 nan 8.310 nan 0.000 0.507 76 P HA -0.103 nan 4.420 nan 0.000 0.224 76 P C 1.008 178.332 177.300 0.040 0.000 1.142 76 P CA 1.125 64.243 63.100 0.031 0.000 0.778 76 P CB 0.111 31.825 31.700 0.024 0.000 0.764 77 Q N -1.536 118.329 119.800 0.108 0.000 2.165 77 Q HA 0.004 4.205 4.340 -0.232 0.000 0.197 77 Q C 1.991 178.062 176.000 0.117 0.000 0.952 77 Q CA 0.400 56.261 55.803 0.097 0.000 0.848 77 Q CB -0.660 28.225 28.738 0.245 0.000 0.931 77 Q HN 0.096 nan 8.270 nan 0.000 0.470 78 L N 1.227 122.627 121.223 0.295 0.000 2.012 78 L HA -0.231 3.970 4.340 -0.232 0.000 0.210 78 L C 1.956 178.855 176.870 0.048 0.000 1.073 78 L CA 1.912 56.820 54.840 0.113 0.000 0.748 78 L CB -0.582 41.316 42.059 -0.268 0.000 0.891 78 L HN 0.296 nan 8.230 nan 0.000 0.431 79 R N -0.064 120.442 120.500 0.010 0.000 2.127 79 R HA -0.232 3.968 4.340 -0.232 0.000 0.238 79 R C 2.186 178.485 176.300 -0.001 0.000 1.134 79 R CA 1.597 57.694 56.100 -0.005 0.000 0.975 79 R CB -0.346 29.948 30.300 -0.011 0.000 0.865 79 R HN 0.472 nan 8.270 nan 0.000 0.447 80 K N 0.418 120.792 120.400 -0.042 0.000 1.984 80 K HA -0.161 4.019 4.320 -0.232 0.000 0.209 80 K C 1.943 178.521 176.600 -0.038 0.000 1.046 80 K CA 1.419 57.654 56.287 -0.087 0.000 0.934 80 K CB -0.114 32.264 32.500 -0.203 0.000 0.717 80 K HN 0.252 nan 8.250 nan 0.000 0.438 81 H N 0.044 119.216 119.070 0.169 0.000 2.457 81 H HA -0.071 4.355 4.556 -0.216 0.000 0.297 81 H C 1.980 177.380 175.328 0.121 0.000 1.092 81 H CA 1.271 57.431 56.048 0.187 0.000 1.309 81 H CB -0.221 29.702 29.762 0.269 0.000 1.382 81 H HN 0.428 nan 8.280 nan 0.000 0.535 82 A N 0.516 123.433 122.820 0.161 0.000 1.873 82 A HA -0.157 4.024 4.320 -0.232 0.000 0.215 82 A C 2.803 180.462 177.584 0.125 0.000 1.186 82 A CA 1.161 53.257 52.037 0.099 0.000 0.616 82 A CB -1.301 17.721 19.000 0.036 0.000 0.823 82 A HN 0.537 nan 8.150 nan 0.000 0.442 83 C N 0.270 119.632 119.300 0.104 0.000 2.376 83 C HA -0.194 4.126 4.460 -0.232 0.000 0.275 83 C C 3.020 178.115 174.990 0.176 0.000 1.200 83 C CA 1.632 60.721 59.018 0.119 0.000 1.756 83 C CB -1.252 26.533 27.740 0.075 0.000 2.050 83 C HN 0.624 nan 8.230 nan 0.000 0.460 84 R N 0.264 120.867 120.500 0.172 0.000 2.070 84 R HA -0.102 4.099 4.340 -0.232 0.000 0.232 84 R C 2.128 178.547 176.300 0.198 0.000 1.138 84 R CA 1.799 58.013 56.100 0.189 0.000 0.936 84 R CB -1.413 29.015 30.300 0.214 0.000 0.839 84 R HN 0.506 nan 8.270 nan 0.000 0.429 85 V N 2.117 122.149 119.914 0.196 0.000 2.252 85 V HA -0.299 3.682 4.120 -0.232 0.000 0.249 85 V C 2.695 178.916 176.094 0.212 0.000 1.056 85 V CA 1.907 64.307 62.300 0.166 0.000 1.022 85 V CB -0.465 31.427 31.823 0.115 0.000 0.641 85 V HN 0.263 nan 8.190 nan 0.000 0.445 86 M N 0.119 119.894 119.600 0.291 0.000 2.080 86 M HA -0.121 4.219 4.480 -0.232 0.000 0.260 86 M C 2.371 178.936 176.300 0.440 0.000 1.068 86 M CA 2.224 57.816 55.300 0.487 0.000 1.109 86 M CB -1.798 31.093 32.600 0.484 0.000 1.342 86 M HN 0.493 nan 8.290 nan 0.000 0.405 87 G N 0.011 109.018 108.800 0.345 0.000 2.446 87 G HA2 -0.115 3.706 3.960 -0.232 0.000 0.217 87 G HA3 -0.115 3.706 3.960 -0.232 0.000 0.217 87 G C 1.677 176.628 174.900 0.086 0.000 1.168 87 G CA 1.408 46.642 45.100 0.222 0.000 0.771 87 G HN 0.546 nan 8.290 nan 0.000 0.551 88 A N 0.622 123.500 122.820 0.097 0.000 1.877 88 A HA 0.055 4.235 4.320 -0.232 0.000 0.216 88 A C 2.468 180.020 177.584 -0.054 0.000 1.186 88 A CA 1.423 53.482 52.037 0.037 0.000 0.620 88 A CB -0.481 18.564 19.000 0.075 0.000 0.822 88 A HN 0.357 nan 8.150 nan 0.000 0.443 89 L N -0.625 120.557 121.223 -0.069 0.000 2.042 89 L HA -0.234 3.967 4.340 -0.232 0.000 0.210 89 L C 2.525 179.103 176.870 -0.486 0.000 1.076 89 L CA 1.717 56.378 54.840 -0.298 0.000 0.749 89 L CB -0.691 41.143 42.059 -0.375 0.000 0.893 89 L HN 0.521 nan 8.230 nan 0.000 0.432 90 N N -0.313 118.227 118.700 -0.266 0.000 2.069 90 N HA -0.184 4.417 4.740 -0.232 0.000 0.191 90 N C 1.708 177.083 175.510 -0.224 0.000 1.031 90 N CA 2.073 54.980 53.050 -0.238 0.000 0.852 90 N CB -0.089 38.168 38.487 -0.383 0.000 1.018 90 N HN 0.125 nan 8.380 nan 0.000 0.423 91 T N -0.331 114.129 114.554 -0.156 0.000 2.720 91 T HA -0.111 4.099 4.350 -0.232 0.000 0.268 91 T C 1.926 176.527 174.700 -0.165 0.000 1.037 91 T CA 1.272 63.302 62.100 -0.116 0.000 1.144 91 T CB -0.430 68.395 68.868 -0.070 0.000 0.864 91 T HN 0.017 nan 8.240 nan 0.000 0.444 92 V N 1.261 121.045 119.914 -0.216 0.000 2.220 92 V HA -0.178 3.802 4.120 -0.232 0.000 0.246 92 V C 2.688 178.611 176.094 -0.285 0.000 1.049 92 V CA 1.616 63.765 62.300 -0.251 0.000 1.003 92 V CB -0.813 30.841 31.823 -0.282 0.000 0.634 92 V HN 0.317 nan 8.190 nan 0.000 0.444 93 V N -0.104 119.576 119.914 -0.390 0.000 2.324 93 V HA -0.253 3.728 4.120 -0.232 0.000 0.250 93 V C 2.560 178.531 176.094 -0.204 0.000 1.060 93 V CA 2.019 64.085 62.300 -0.390 0.000 1.042 93 V CB -0.764 30.658 31.823 -0.670 0.000 0.650 93 V HN 0.574 nan 8.190 nan 0.000 0.450 94 E N 0.405 120.518 120.200 -0.145 0.000 2.106 94 E HA -0.093 4.118 4.350 -0.232 0.000 0.192 94 E C 1.314 177.922 176.600 0.014 0.000 0.984 94 E CA 0.852 57.236 56.400 -0.026 0.000 0.806 94 E CB -0.328 29.369 29.700 -0.005 0.000 0.750 94 E HN 0.661 nan 8.360 nan 0.000 0.458 95 N N 1.065 119.698 118.700 -0.112 0.000 2.376 95 N HA 0.015 4.615 4.740 -0.232 0.000 0.249 95 N C 0.893 176.177 175.510 -0.377 0.000 1.140 95 N CA -0.065 52.800 53.050 -0.307 0.000 0.870 95 N CB 0.537 38.864 38.487 -0.266 0.000 1.124 95 N HN 0.001 nan 8.380 nan 0.000 0.505 96 L N 1.176 122.290 121.223 -0.182 0.000 2.642 96 L HA -0.108 4.092 4.340 -0.232 0.000 0.236 96 L C 1.459 178.260 176.870 -0.115 0.000 1.169 96 L CA 1.627 56.368 54.840 -0.165 0.000 0.851 96 L CB -0.634 41.341 42.059 -0.140 0.000 0.968 96 L HN 0.367 nan 8.230 nan 0.000 0.453 97 H N -5.437 113.582 119.070 -0.085 0.000 2.755 97 H HA 0.328 4.745 4.556 -0.232 0.000 0.273 97 H C 0.200 175.498 175.328 -0.050 0.000 1.055 97 H CA -0.198 55.812 56.048 -0.064 0.000 1.191 97 H CB -0.068 29.661 29.762 -0.054 0.000 1.536 97 H HN 0.110 nan 8.280 nan 0.000 0.529 98 D N 1.555 121.626 120.400 -0.547 0.000 2.590 98 D HA 0.178 4.679 4.640 -0.232 0.000 0.280 98 D C -1.651 174.533 176.300 -0.193 0.000 1.197 98 D CA -2.697 51.100 54.000 -0.338 0.000 0.967 98 D CB 0.837 41.385 40.800 -0.421 0.000 0.987 98 D HN 0.043 nan 8.370 nan 0.000 0.508 99 P HA -0.222 nan 4.420 nan 0.000 0.226 99 P C 0.738 178.013 177.300 -0.042 0.000 1.154 99 P CA 1.356 64.420 63.100 -0.060 0.000 0.918 99 P CB 0.399 32.084 31.700 -0.026 0.000 0.790 100 D N -1.341 119.031 120.400 -0.048 0.000 2.104 100 D HA -0.170 4.330 4.640 -0.232 0.000 0.194 100 D C 1.905 178.178 176.300 -0.045 0.000 0.994 100 D CA 1.302 55.281 54.000 -0.035 0.000 0.830 100 D CB -0.543 40.236 40.800 -0.035 0.000 0.959 100 D HN 0.072 nan 8.370 nan 0.000 0.452 101 K N 0.331 120.680 120.400 -0.083 0.000 2.009 101 K HA -0.098 4.082 4.320 -0.232 0.000 0.210 101 K C 1.915 178.460 176.600 -0.092 0.000 1.049 101 K CA 0.800 57.032 56.287 -0.092 0.000 0.929 101 K CB -0.556 31.861 32.500 -0.139 0.000 0.714 101 K HN -0.002 nan 8.250 nan 0.000 0.440 102 V N 0.131 119.969 119.914 -0.126 0.000 2.261 102 V HA -0.257 3.724 4.120 -0.232 0.000 0.246 102 V C 2.332 178.374 176.094 -0.087 0.000 1.047 102 V CA 2.161 64.365 62.300 -0.160 0.000 1.015 102 V CB -0.917 30.757 31.823 -0.248 0.000 0.642 102 V HN 0.483 nan 8.190 nan 0.000 0.446 103 S N -0.484 115.239 115.700 0.038 0.000 2.380 103 S HA -0.290 4.040 4.470 -0.232 0.000 0.229 103 S C 2.321 176.979 174.600 0.096 0.000 1.043 103 S CA 2.377 60.710 58.200 0.221 0.000 1.038 103 S CB -0.454 62.831 63.200 0.142 0.000 0.872 103 S HN 0.643 nan 8.310 nan 0.000 0.456 104 S N -0.170 115.543 115.700 0.023 0.000 2.355 104 S HA -0.053 4.278 4.470 -0.232 0.000 0.222 104 S C 1.869 176.471 174.600 0.004 0.000 1.031 104 S CA 1.465 59.668 58.200 0.005 0.000 0.993 104 S CB -0.614 62.581 63.200 -0.009 0.000 0.859 104 S HN 0.404 nan 8.310 nan 0.000 0.453 105 V N 2.064 121.969 119.914 -0.014 0.000 2.332 105 V HA -0.126 3.855 4.120 -0.232 0.000 0.248 105 V C 2.477 178.574 176.094 0.004 0.000 1.055 105 V CA 1.463 63.757 62.300 -0.011 0.000 1.038 105 V CB -0.706 31.092 31.823 -0.041 0.000 0.651 105 V HN 0.394 nan 8.190 nan 0.000 0.450 106 L N 0.103 121.321 121.223 -0.008 0.000 2.109 106 L HA 0.031 4.232 4.340 -0.232 0.000 0.207 106 L C 2.577 179.450 176.870 0.006 0.000 1.086 106 L CA 2.012 56.847 54.840 -0.008 0.000 0.760 106 L CB -1.606 40.446 42.059 -0.012 0.000 0.910 106 L HN 0.295 nan 8.230 nan 0.000 0.437 107 A N -0.649 122.185 122.820 0.023 0.000 1.858 107 A HA -0.170 4.010 4.320 -0.232 0.000 0.216 107 A C 2.178 179.768 177.584 0.011 0.000 1.190 107 A CA 1.484 53.522 52.037 0.002 0.000 0.617 107 A CB -0.705 18.292 19.000 -0.004 0.000 0.827 107 A HN 0.282 nan 8.150 nan 0.000 0.443 108 L N -0.386 120.852 121.223 0.025 0.000 2.012 108 L HA -0.169 4.032 4.340 -0.232 0.000 0.210 108 L C 2.601 179.524 176.870 0.089 0.000 1.073 108 L CA 1.595 56.460 54.840 0.043 0.000 0.748 108 L CB -1.057 41.028 42.059 0.044 0.000 0.891 108 L HN 0.205 nan 8.230 nan 0.000 0.431 109 V N -0.344 119.636 119.914 0.109 0.000 2.358 109 V HA -0.169 3.811 4.120 -0.232 0.000 0.246 109 V C 2.538 178.787 176.094 0.259 0.000 1.047 109 V CA 1.763 64.194 62.300 0.217 0.000 1.035 109 V CB -1.317 30.600 31.823 0.157 0.000 0.658 109 V HN 0.576 nan 8.190 nan 0.000 0.452 110 G N 0.232 109.074 108.800 0.071 0.000 2.421 110 G HA2 -0.221 3.600 3.960 -0.232 0.000 0.216 110 G HA3 -0.221 3.600 3.960 -0.232 0.000 0.216 110 G C 1.583 176.496 174.900 0.022 0.000 1.171 110 G CA 0.687 45.805 45.100 0.030 0.000 0.775 110 G HN 0.496 nan 8.290 nan 0.000 0.543 111 K N 0.810 121.197 120.400 -0.023 0.000 2.217 111 K HA 0.131 4.311 4.320 -0.232 0.000 0.202 111 K C 2.804 179.349 176.600 -0.092 0.000 1.051 111 K CA 0.860 57.086 56.287 -0.102 0.000 0.952 111 K CB -0.152 32.309 32.500 -0.065 0.000 0.736 111 K HN 0.278 nan 8.250 nan 0.000 0.453 112 A N 1.406 124.232 122.820 0.011 0.000 1.930 112 A HA -0.149 4.032 4.320 -0.232 0.000 0.217 112 A C 1.585 179.029 177.584 -0.233 0.000 1.175 112 A CA 1.296 53.276 52.037 -0.095 0.000 0.627 112 A CB -0.561 18.467 19.000 0.047 0.000 0.815 112 A HN 0.286 nan 8.150 nan 0.000 0.443 113 H N -0.814 118.299 119.070 0.072 0.000 2.502 113 H HA 0.302 4.704 4.556 -0.257 0.000 0.283 113 H C 2.255 177.546 175.328 -0.061 0.000 1.015 113 H CA 1.011 57.183 56.048 0.207 0.000 1.298 113 H CB 0.010 30.056 29.762 0.474 0.000 1.411 113 H HN 0.516 nan 8.280 nan 0.000 0.556 114 A N 0.292 122.900 122.820 -0.352 0.000 1.878 114 A HA 0.043 4.224 4.320 -0.232 0.000 0.213 114 A C 2.057 179.569 177.584 -0.120 0.000 1.192 114 A CA 0.767 52.350 52.037 -0.756 0.000 0.619 114 A CB -0.349 17.721 19.000 -1.550 0.000 0.837 114 A HN 0.279 nan 8.150 nan 0.000 0.446 115 L N -1.187 119.948 121.223 -0.146 0.000 2.168 115 L HA 0.016 4.217 4.340 -0.232 0.000 0.203 115 L C 2.493 179.292 176.870 -0.118 0.000 1.078 115 L CA 1.113 55.910 54.840 -0.071 0.000 0.780 115 L CB -0.385 41.621 42.059 -0.087 0.000 0.939 115 L HN 0.255 nan 8.230 nan 0.000 0.451 116 K N -0.834 119.400 120.400 -0.276 0.000 2.044 116 K HA -0.002 4.178 4.320 -0.232 0.000 0.204 116 K C 2.088 178.470 176.600 -0.363 0.000 1.045 116 K CA 0.790 56.844 56.287 -0.388 0.000 0.951 116 K CB 0.041 32.163 32.500 -0.629 0.000 0.738 116 K HN 0.312 nan 8.250 nan 0.000 0.443 117 H N 0.769 119.779 119.070 -0.100 0.000 2.547 117 H HA 0.161 4.593 4.556 -0.208 0.000 0.272 117 H C -0.112 175.204 175.328 -0.020 0.000 0.971 117 H CA 0.422 56.401 56.048 -0.115 0.000 1.245 117 H CB 0.164 29.764 29.762 -0.270 0.000 1.440 117 H HN 0.046 nan 8.280 nan 0.000 0.540 118 K N 0.791 121.257 120.400 0.109 0.000 3.419 118 K HA -0.112 4.069 4.320 -0.232 0.000 0.272 118 K C -0.797 175.939 176.600 0.226 0.000 0.973 118 K CA 0.079 56.533 56.287 0.278 0.000 0.749 118 K CB -1.699 31.002 32.500 0.335 0.000 1.403 118 K HN -0.006 nan 8.250 nan 0.000 0.456 119 V N 1.935 121.868 119.914 0.033 0.000 2.465 119 V HA 0.051 4.031 4.120 -0.232 0.000 0.279 119 V C 0.930 177.104 176.094 0.135 0.000 1.045 119 V CA -0.472 61.654 62.300 -0.290 0.000 0.938 119 V CB 1.236 32.914 31.823 -0.243 0.000 0.986 119 V HN 0.437 nan 8.190 nan 0.000 0.467 120 E N 7.952 128.346 120.200 0.323 0.000 2.366 120 E HA 0.075 4.286 4.350 -0.232 0.000 0.266 120 E C -1.635 174.959 176.600 -0.009 0.000 1.015 120 E CA -1.205 55.323 56.400 0.213 0.000 0.906 120 E CB 0.660 30.655 29.700 0.491 0.000 0.979 120 E HN 0.448 nan 8.360 nan 0.000 0.443 121 P HA -0.333 nan 4.420 nan 0.000 0.220 121 P C 1.519 178.831 177.300 0.021 0.000 1.155 121 P CA 1.182 63.931 63.100 -0.585 0.000 0.880 121 P CB 0.031 31.093 31.700 -1.062 0.000 0.790 122 V N -1.221 118.679 119.914 -0.023 0.000 2.568 122 V HA -0.254 3.727 4.120 -0.232 0.000 0.253 122 V C 2.357 178.359 176.094 -0.153 0.000 1.072 122 V CA 1.707 63.961 62.300 -0.076 0.000 1.084 122 V CB -1.518 30.197 31.823 -0.180 0.000 0.676 122 V HN -0.063 nan 8.190 nan 0.000 0.469 123 Y N -0.879 119.426 120.300 0.008 0.000 2.315 123 Y HA -0.202 4.226 4.550 -0.203 0.000 0.288 123 Y C 2.094 177.880 175.900 -0.190 0.000 1.154 123 Y CA 1.942 60.030 58.100 -0.019 0.000 1.229 123 Y CB -0.745 37.773 38.460 0.097 0.000 0.980 123 Y HN 0.324 nan 8.280 nan 0.000 0.540 124 F N 0.226 120.169 119.950 -0.011 0.000 2.095 124 F HA -0.234 4.229 4.527 -0.107 0.000 0.298 124 F C 2.490 178.164 175.800 -0.210 0.000 1.104 124 F CA 1.807 59.751 58.000 -0.093 0.000 1.232 124 F CB -0.376 38.644 39.000 0.034 0.000 0.987 124 F HN -0.086 nan 8.300 nan 0.000 0.475 125 K N 0.536 120.793 120.400 -0.238 0.000 2.057 125 K HA -0.144 4.037 4.320 -0.232 0.000 0.206 125 K C 2.077 178.514 176.600 -0.271 0.000 1.050 125 K CA 1.469 57.446 56.287 -0.518 0.000 0.935 125 K CB -0.304 31.572 32.500 -1.041 0.000 0.715 125 K HN 0.235 nan 8.250 nan 0.000 0.439 126 I N 1.384 121.815 120.570 -0.231 0.000 2.179 126 I HA -0.298 3.733 4.170 -0.232 0.000 0.242 126 I C 2.441 178.504 176.117 -0.090 0.000 1.088 126 I CA 0.872 62.079 61.300 -0.154 0.000 1.357 126 I CB -0.270 37.580 38.000 -0.250 0.000 1.051 126 I HN 0.257 nan 8.210 nan 0.000 0.409 127 L N 0.288 121.354 121.223 -0.262 0.000 2.131 127 L HA -0.187 4.014 4.340 -0.232 0.000 0.210 127 L C 2.562 179.266 176.870 -0.275 0.000 1.092 127 L CA 1.593 56.094 54.840 -0.565 0.000 0.759 127 L CB -0.247 41.219 42.059 -0.989 0.000 0.903 127 L HN 0.258 nan 8.230 nan 0.000 0.435 128 S N -0.211 115.391 115.700 -0.163 0.000 2.368 128 S HA -0.095 4.236 4.470 -0.232 0.000 0.224 128 S C 1.865 176.449 174.600 -0.026 0.000 1.029 128 S CA 1.042 59.206 58.200 -0.061 0.000 0.988 128 S CB -0.433 62.756 63.200 -0.019 0.000 0.838 128 S HN 0.664 nan 8.310 nan 0.000 0.462 129 G N 1.450 110.232 108.800 -0.031 0.000 2.418 129 G HA2 -0.168 3.653 3.960 -0.232 0.000 0.217 129 G HA3 -0.168 3.653 3.960 -0.232 0.000 0.217 129 G C 1.454 176.362 174.900 0.012 0.000 1.158 129 G CA 1.036 46.140 45.100 0.006 0.000 0.771 129 G HN 0.414 nan 8.290 nan 0.000 0.545 130 V N 1.210 121.134 119.914 0.018 0.000 2.332 130 V HA -0.191 3.790 4.120 -0.232 0.000 0.248 130 V C 2.794 178.874 176.094 -0.024 0.000 1.055 130 V CA 1.638 63.953 62.300 0.025 0.000 1.038 130 V CB -0.400 31.458 31.823 0.059 0.000 0.651 130 V HN 0.410 nan 8.190 nan 0.000 0.450 131 I N -0.837 119.711 120.570 -0.036 0.000 2.179 131 I HA -0.259 3.771 4.170 -0.232 0.000 0.242 131 I C 2.331 178.408 176.117 -0.066 0.000 1.088 131 I CA 1.437 62.726 61.300 -0.018 0.000 1.357 131 I CB -0.340 37.683 38.000 0.039 0.000 1.051 131 I HN 0.259 nan 8.210 nan 0.000 0.409 132 L N 0.512 121.695 121.223 -0.066 0.000 2.141 132 L HA -0.189 4.012 4.340 -0.232 0.000 0.209 132 L C 2.399 179.143 176.870 -0.210 0.000 1.094 132 L CA 1.707 56.448 54.840 -0.165 0.000 0.763 132 L CB -0.604 41.442 42.059 -0.021 0.000 0.908 132 L HN 0.197 nan 8.230 nan 0.000 0.437 133 E N -1.142 118.989 120.200 -0.114 0.000 2.085 133 E HA -0.215 3.995 4.350 -0.232 0.000 0.194 133 E C 2.184 178.685 176.600 -0.163 0.000 0.994 133 E CA 1.558 57.892 56.400 -0.110 0.000 0.801 133 E CB -0.125 29.548 29.700 -0.045 0.000 0.743 133 E HN 0.315 nan 8.360 nan 0.000 0.453 134 V N 0.627 120.449 119.914 -0.153 0.000 2.453 134 V HA -0.193 3.787 4.120 -0.232 0.000 0.247 134 V C 2.308 178.263 176.094 -0.233 0.000 1.048 134 V CA 1.036 63.238 62.300 -0.163 0.000 1.049 134 V CB -0.276 31.478 31.823 -0.115 0.000 0.672 134 V HN 0.121 nan 8.190 nan 0.000 0.457 135 V N 0.609 120.342 119.914 -0.303 0.000 2.255 135 V HA -0.293 3.688 4.120 -0.232 0.000 0.247 135 V C 2.752 178.567 176.094 -0.465 0.000 1.051 135 V CA 2.252 64.318 62.300 -0.391 0.000 1.018 135 V CB -1.085 30.220 31.823 -0.864 0.000 0.641 135 V HN 0.565 nan 8.190 nan 0.000 0.445 136 A N -1.019 121.386 122.820 -0.692 0.000 2.019 136 A HA -0.247 3.934 4.320 -0.232 0.000 0.219 136 A C 2.158 179.487 177.584 -0.425 0.000 1.164 136 A CA 1.955 53.461 52.037 -0.885 0.000 0.644 136 A CB -0.408 18.192 19.000 -0.666 0.000 0.805 136 A HN 0.659 nan 8.150 nan 0.000 0.449 137 E N -0.781 119.241 120.200 -0.296 0.000 2.122 137 E HA -0.086 4.124 4.350 -0.232 0.000 0.190 137 E C 1.827 178.282 176.600 -0.242 0.000 0.977 137 E CA 0.600 56.876 56.400 -0.207 0.000 0.820 137 E CB 0.000 29.599 29.700 -0.168 0.000 0.770 137 E HN 0.472 nan 8.360 nan 0.000 0.462 138 E N -0.186 119.811 120.200 -0.338 0.000 2.204 138 E HA -0.113 4.097 4.350 -0.232 0.000 0.194 138 E C 0.418 176.563 176.600 -0.759 0.000 0.989 138 E CA 0.883 56.946 56.400 -0.561 0.000 0.824 138 E CB 0.131 29.394 29.700 -0.728 0.000 0.756 138 E HN 0.246 nan 8.360 nan 0.000 0.477 139 F N -0.659 119.184 119.950 -0.179 0.000 2.881 139 F HA 0.374 4.760 4.527 -0.236 0.000 0.343 139 F C 1.385 177.155 175.800 -0.050 0.000 1.233 139 F CA -0.342 57.603 58.000 -0.091 0.000 1.262 139 F CB 0.184 39.150 39.000 -0.057 0.000 0.980 139 F HN -0.131 nan 8.300 nan 0.000 0.506 140 A N -0.014 122.816 122.820 0.016 0.000 2.076 140 A HA -0.192 3.989 4.320 -0.232 0.000 0.220 140 A C 2.375 180.026 177.584 0.112 0.000 1.160 140 A CA 2.117 54.185 52.037 0.052 0.000 0.653 140 A CB -0.694 18.301 19.000 -0.009 0.000 0.801 140 A HN 0.454 nan 8.150 nan 0.000 0.455 141 S N -0.703 115.061 115.700 0.106 0.000 2.343 141 S HA -0.110 4.221 4.470 -0.232 0.000 0.219 141 S C 0.821 175.511 174.600 0.150 0.000 1.033 141 S CA 1.258 59.522 58.200 0.108 0.000 1.014 141 S CB -0.241 63.014 63.200 0.093 0.000 0.915 141 S HN 0.417 nan 8.310 nan 0.000 0.435 142 D N 0.283 120.814 120.400 0.218 0.000 2.517 142 D HA 0.370 4.870 4.640 -0.232 0.000 0.301 142 D C -1.856 174.629 176.300 0.309 0.000 1.202 142 D CA -0.467 53.659 54.000 0.211 0.000 0.910 142 D CB 0.195 41.100 40.800 0.176 0.000 1.021 142 D HN 0.256 nan 8.370 nan 0.000 0.499 143 F N 3.972 123.977 119.950 0.091 0.000 2.371 143 F HA 0.365 4.754 4.527 -0.230 0.000 0.343 143 F C -2.159 173.679 175.800 0.064 0.000 1.150 143 F CA -2.434 55.615 58.000 0.082 0.000 1.220 143 F CB 0.639 39.685 39.000 0.077 0.000 1.475 143 F HN -0.005 nan 8.300 nan 0.000 0.521 144 P HA 0.191 nan 4.420 nan 0.000 0.272 144 P C -2.442 174.694 177.300 -0.274 0.000 1.223 144 P CA -1.166 61.846 63.100 -0.147 0.000 0.784 144 P CB 0.978 32.643 31.700 -0.059 0.000 0.923 145 P HA -0.167 nan 4.420 nan 0.000 0.216 145 P C 1.507 178.726 177.300 -0.135 0.000 1.153 145 P CA 1.498 64.505 63.100 -0.154 0.000 0.858 145 P CB 0.053 31.704 31.700 -0.082 0.000 0.789 146 E N -1.345 118.794 120.200 -0.101 0.000 2.274 146 E HA -0.066 4.145 4.350 -0.232 0.000 0.194 146 E C 1.536 178.090 176.600 -0.078 0.000 0.996 146 E CA 1.082 57.438 56.400 -0.073 0.000 0.840 146 E CB -0.235 29.434 29.700 -0.051 0.000 0.772 146 E HN 0.198 nan 8.360 nan 0.000 0.491 147 T N 0.842 115.327 114.554 -0.115 0.000 2.939 147 T HA -0.097 4.114 4.350 -0.232 0.000 0.254 147 T C 1.838 176.506 174.700 -0.054 0.000 1.041 147 T CA 0.989 63.053 62.100 -0.059 0.000 1.142 147 T CB 0.095 68.950 68.868 -0.022 0.000 0.874 147 T HN 0.338 nan 8.240 nan 0.000 0.452 148 Q N 1.138 120.675 119.800 -0.438 0.000 2.167 148 Q HA -0.021 4.180 4.340 -0.232 0.000 0.202 148 Q C 2.276 178.284 176.000 0.014 0.000 0.970 148 Q CA 1.058 56.593 55.803 -0.448 0.000 0.855 148 Q CB -0.270 27.995 28.738 -0.788 0.000 0.911 148 Q HN 0.309 nan 8.270 nan 0.000 0.438 149 R N 0.300 120.775 120.500 -0.043 0.000 2.148 149 R HA 0.008 4.209 4.340 -0.232 0.000 0.223 149 R C 1.983 178.298 176.300 0.024 0.000 1.088 149 R CA 0.988 57.089 56.100 0.002 0.000 0.985 149 R CB -0.118 30.163 30.300 -0.032 0.000 0.880 149 R HN 0.406 nan 8.270 nan 0.000 0.451 150 A N -0.758 122.072 122.820 0.016 0.000 2.021 150 A HA -0.088 4.092 4.320 -0.232 0.000 0.216 150 A C 1.444 178.987 177.584 -0.069 0.000 1.163 150 A CA 0.363 52.368 52.037 -0.052 0.000 0.676 150 A CB -0.500 18.433 19.000 -0.112 0.000 0.818 150 A HN 0.469 nan 8.150 nan 0.000 0.453 151 W N -0.326 121.001 121.300 0.046 0.000 2.476 151 W HA 0.148 4.665 4.660 -0.239 0.000 0.281 151 W C 2.572 179.125 176.519 0.056 0.000 1.230 151 W CA 0.955 58.350 57.345 0.085 0.000 1.287 151 W CB 0.074 29.660 29.460 0.211 0.000 1.108 151 W HN 0.339 nan 8.180 nan 0.000 0.567 152 A N 0.346 123.320 122.820 0.258 0.000 2.019 152 A HA -0.186 3.994 4.320 -0.232 0.000 0.219 152 A C 1.854 179.492 177.584 0.089 0.000 1.164 152 A CA 1.556 53.688 52.037 0.158 0.000 0.644 152 A CB -0.429 18.638 19.000 0.112 0.000 0.805 152 A HN 0.285 nan 8.150 nan 0.000 0.449 153 K N -0.559 119.869 120.400 0.046 0.000 2.021 153 K HA 0.069 4.250 4.320 -0.232 0.000 0.205 153 K C 1.937 178.524 176.600 -0.022 0.000 1.047 153 K CA 0.933 57.219 56.287 -0.000 0.000 0.943 153 K CB -0.397 32.080 32.500 -0.037 0.000 0.725 153 K HN 0.390 nan 8.250 nan 0.000 0.439 154 L N 1.768 122.952 121.223 -0.065 0.000 2.081 154 L HA -0.246 3.954 4.340 -0.232 0.000 0.212 154 L C 2.507 179.362 176.870 -0.025 0.000 1.080 154 L CA 1.616 56.390 54.840 -0.111 0.000 0.754 154 L CB -0.337 41.589 42.059 -0.222 0.000 0.893 154 L HN 0.258 nan 8.230 nan 0.000 0.433 155 R N -0.614 119.922 120.500 0.059 0.000 2.070 155 R HA -0.139 4.062 4.340 -0.232 0.000 0.233 155 R C 2.173 178.516 176.300 0.072 0.000 1.137 155 R CA 1.552 57.700 56.100 0.081 0.000 0.945 155 R CB -0.495 29.872 30.300 0.111 0.000 0.845 155 R HN 0.478 nan 8.270 nan 0.000 0.430 156 G N 0.930 109.771 108.800 0.067 0.000 2.443 156 G HA2 -0.222 3.599 3.960 -0.232 0.000 0.219 156 G HA3 -0.222 3.599 3.960 -0.232 0.000 0.219 156 G C 1.406 176.355 174.900 0.081 0.000 1.131 156 G CA 0.363 45.517 45.100 0.090 0.000 0.775 156 G HN 0.325 nan 8.290 nan 0.000 0.547 157 L N -0.010 121.230 121.223 0.028 0.000 2.027 157 L HA 0.058 4.259 4.340 -0.232 0.000 0.206 157 L C 2.731 179.588 176.870 -0.022 0.000 1.074 157 L CA 1.040 55.879 54.840 -0.002 0.000 0.745 157 L CB -0.222 41.780 42.059 -0.094 0.000 0.898 157 L HN 0.180 nan 8.230 nan 0.000 0.433 158 I N -0.886 119.655 120.570 -0.048 0.000 2.069 158 I HA -0.386 3.645 4.170 -0.232 0.000 0.237 158 I C 2.512 178.646 176.117 0.027 0.000 1.053 158 I CA 1.905 63.177 61.300 -0.047 0.000 1.311 158 I CB -0.647 37.351 38.000 -0.004 0.000 1.030 158 I HN 0.334 nan 8.210 nan 0.000 0.398 159 Y N 2.253 122.516 120.300 -0.062 0.000 2.053 159 Y HA -0.381 4.026 4.550 -0.237 0.000 0.277 159 Y C 3.037 178.867 175.900 -0.116 0.000 1.159 159 Y CA 1.816 59.855 58.100 -0.100 0.000 1.125 159 Y CB -0.880 37.549 38.460 -0.053 0.000 0.969 159 Y HN 0.345 nan 8.280 nan 0.000 0.492 160 S N -1.118 114.514 115.700 -0.115 0.000 2.374 160 S HA -0.317 4.013 4.470 -0.232 0.000 0.227 160 S C 1.833 176.322 174.600 -0.184 0.000 1.037 160 S CA 1.810 59.892 58.200 -0.196 0.000 1.024 160 S CB -1.091 62.081 63.200 -0.047 0.000 0.861 160 S HN 0.655 nan 8.310 nan 0.000 0.456 161 H N 0.879 119.829 119.070 -0.200 0.000 2.321 161 H HA 0.080 4.496 4.556 -0.233 0.000 0.300 161 H C 2.234 177.421 175.328 -0.234 0.000 1.087 161 H CA 1.653 57.593 56.048 -0.179 0.000 1.319 161 H CB -0.584 29.093 29.762 -0.143 0.000 1.379 161 H HN 0.252 nan 8.280 nan 0.000 0.501 162 V N 0.232 120.024 119.914 -0.204 0.000 2.343 162 V HA -0.242 3.739 4.120 -0.232 0.000 0.247 162 V C 2.455 178.309 176.094 -0.399 0.000 1.051 162 V CA 2.203 64.262 62.300 -0.402 0.000 1.036 162 V CB -0.734 30.593 31.823 -0.826 0.000 0.654 162 V HN 0.729 nan 8.190 nan 0.000 0.451 163 T N -1.934 112.291 114.554 -0.548 0.000 3.072 163 T HA 0.059 4.269 4.350 -0.232 0.000 0.266 163 T C 1.740 176.302 174.700 -0.230 0.000 1.127 163 T CA 1.061 62.862 62.100 -0.500 0.000 1.107 163 T CB -0.099 68.343 68.868 -0.710 0.000 0.910 163 T HN 0.420 nan 8.240 nan 0.000 0.513 164 A N 1.538 124.234 122.820 -0.207 0.000 1.930 164 A HA 0.510 4.690 4.320 -0.232 0.000 0.215 164 A C 2.775 180.311 177.584 -0.079 0.000 1.176 164 A CA 1.276 53.226 52.037 -0.145 0.000 0.632 164 A CB -1.269 17.614 19.000 -0.196 0.000 0.819 164 A HN 0.669 nan 8.150 nan 0.000 0.445 165 A N -1.072 121.709 122.820 -0.065 0.000 1.858 165 A HA -0.097 4.084 4.320 -0.232 0.000 0.216 165 A C 2.070 179.659 177.584 0.007 0.000 1.190 165 A CA 1.621 53.639 52.037 -0.032 0.000 0.617 165 A CB -0.924 18.057 19.000 -0.032 0.000 0.827 165 A HN 0.527 nan 8.150 nan 0.000 0.443 166 Y N 0.216 120.420 120.300 -0.160 0.000 2.165 166 Y HA -0.215 4.190 4.550 -0.241 0.000 0.286 166 Y C 2.511 178.415 175.900 0.007 0.000 1.155 166 Y CA 1.918 59.952 58.100 -0.110 0.000 1.164 166 Y CB -0.135 38.180 38.460 -0.242 0.000 0.978 166 Y HN 0.218 nan 8.280 nan 0.000 0.513 167 K N 1.008 121.482 120.400 0.124 0.000 2.057 167 K HA -0.194 3.986 4.320 -0.232 0.000 0.206 167 K C 1.667 178.297 176.600 0.051 0.000 1.050 167 K CA 1.718 58.053 56.287 0.080 0.000 0.935 167 K CB -0.207 32.301 32.500 0.014 0.000 0.715 167 K HN 0.441 nan 8.250 nan 0.000 0.439 168 E N 0.401 120.611 120.200 0.017 0.000 2.204 168 E HA -0.129 4.082 4.350 -0.232 0.000 0.195 168 E C 1.619 178.224 176.600 0.009 0.000 0.990 168 E CA 1.246 57.646 56.400 -0.000 0.000 0.821 168 E CB 0.082 29.768 29.700 -0.023 0.000 0.750 168 E HN 0.282 nan 8.360 nan 0.000 0.477 169 V N -2.827 117.100 119.914 0.022 0.000 3.649 169 V HA 0.328 4.309 4.120 -0.232 0.000 0.275 169 V C 1.115 177.246 176.094 0.061 0.000 1.281 169 V CA 0.368 62.682 62.300 0.024 0.000 1.143 169 V CB -0.386 31.438 31.823 0.001 0.000 0.892 169 V HN 0.206 nan 8.190 nan 0.000 0.441 170 G N -0.090 108.762 108.800 0.085 0.000 2.350 170 G HA2 -0.333 3.488 3.960 -0.232 0.000 0.298 170 G HA3 -0.333 3.488 3.960 -0.232 0.000 0.298 170 G C -0.237 174.738 174.900 0.125 0.000 1.037 170 G CA 0.351 45.504 45.100 0.087 0.000 1.074 170 G HN 1.013 nan 8.290 nan 0.000 0.511 171 W N 0.088 121.395 121.300 0.013 0.000 2.264 171 W HA 0.470 4.999 4.660 -0.219 0.000 0.331 171 W C -0.064 176.495 176.519 0.067 0.000 1.364 171 W CA 0.068 57.431 57.345 0.029 0.000 1.253 171 W CB 0.742 30.242 29.460 0.067 0.000 1.215 171 W HN 0.318 nan 8.180 nan 0.000 0.561 172 V N 6.989 126.369 119.914 -0.890 0.000 2.623 172 V HA 0.168 4.148 4.120 -0.232 0.000 0.304 172 V C -0.194 175.074 176.094 -1.377 0.000 1.054 172 V CA -1.094 60.668 62.300 -0.897 0.000 0.882 172 V CB 1.575 33.164 31.823 -0.391 0.000 1.002 172 V HN 0.526 nan 8.190 nan 0.000 0.424 173 Q N 4.634 123.594 119.800 -1.400 0.000 2.259 173 Q HA 0.582 4.783 4.340 -0.232 0.000 0.249 173 Q C -0.706 175.117 176.000 -0.295 0.000 0.914 173 Q CA -0.564 54.803 55.803 -0.725 0.000 0.904 173 Q CB 1.422 30.057 28.738 -0.172 0.000 1.213 173 Q HN 0.606 nan 8.270 nan 0.000 0.428 174 Q N 1.517 121.240 119.800 -0.128 0.000 2.193 174 Q HA 0.509 4.709 4.340 -0.232 0.000 0.246 174 Q C -0.557 175.440 176.000 -0.004 0.000 0.959 174 Q CA -0.704 55.059 55.803 -0.066 0.000 0.904 174 Q CB 2.049 30.757 28.738 -0.050 0.000 1.238 174 Q HN 0.613 nan 8.270 nan 0.000 0.469 175 V N 0.000 119.907 119.914 -0.012 0.000 2.409 175 V HA 0.000 3.981 4.120 -0.232 0.000 0.244 175 V CA 0.000 62.302 62.300 0.004 0.000 1.235 175 V CB 0.000 31.822 31.823 -0.001 0.000 1.184 175 V HN 0.000 nan 8.190 nan 0.000 0.556