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 2f73_1_G DATA FIRST_RESID -8 DATA SEQUENCE GTENLYFQSM SFSGKYQLQS QENFEAFMKA IGLPEELIQK GKDIKGVSEI DATA SEQUENCE VQNGKHFKFT ITAGSKVIQN EFTVGEECEL ETMTGEKVKT VVQLEGDNKL DATA SEQUENCE VTTFKNIKSV TELNGDIITN TMTLGDIVFK RISKRI 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 -8 G HA2 0.000 nan 3.960 nan 0.000 0.244 -8 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 -8 G C 0.000 174.902 174.900 0.003 0.000 0.946 -8 G CA 0.000 45.102 45.100 0.004 0.000 0.502 -7 T N -0.061 114.495 114.554 0.002 0.000 2.930 -7 T HA 0.730 5.081 4.350 0.000 0.000 0.290 -7 T C -1.518 173.176 174.700 -0.010 0.000 1.052 -7 T CA -0.283 61.817 62.100 -0.001 0.000 1.017 -7 T CB 2.416 71.287 68.868 0.004 0.000 1.137 -7 T HN 0.368 nan 8.240 nan 0.000 0.511 -6 E N 1.575 121.760 120.200 -0.025 0.000 2.383 -6 E HA 0.427 4.777 4.350 0.000 0.000 0.275 -6 E C -1.109 175.432 176.600 -0.098 0.000 0.918 -6 E CA -0.866 55.501 56.400 -0.055 0.000 0.764 -6 E CB 2.122 31.787 29.700 -0.058 0.000 1.252 -6 E HN 0.695 nan 8.360 nan 0.000 0.449 -5 N N 1.526 120.106 118.700 -0.200 0.000 2.284 -5 N HA 0.412 5.152 4.740 0.000 0.000 0.300 -5 N C -1.019 174.083 175.510 -0.681 0.000 1.047 -5 N CA -0.639 52.187 53.050 -0.373 0.000 0.821 -5 N CB 1.709 39.976 38.487 -0.366 0.000 1.337 -5 N HN 0.121 nan 8.380 nan 0.000 0.482 -4 L N 2.943 123.857 121.223 -0.515 0.000 2.280 -4 L HA 0.425 4.765 4.340 0.000 0.000 0.287 -4 L C -0.701 175.803 176.870 -0.610 0.000 1.023 -4 L CA -0.526 54.000 54.840 -0.524 0.000 0.819 -4 L CB 0.101 42.106 42.059 -0.090 0.000 1.212 -4 L HN 0.406 nan 8.230 nan 0.000 0.420 -3 Y N 3.300 123.340 120.300 -0.434 0.000 2.330 -3 Y HA 0.692 5.242 4.550 0.000 0.000 0.336 -3 Y C -0.373 175.157 175.900 -0.617 0.000 1.036 -3 Y CA -0.670 57.235 58.100 -0.324 0.000 1.125 -3 Y CB 1.174 39.541 38.460 -0.155 0.000 1.194 -3 Y HN 0.320 nan 8.280 nan 0.000 0.469 -2 F N 0.852 120.923 119.950 0.202 0.000 2.603 -2 F HA 0.522 5.049 4.527 0.000 0.000 0.317 -2 F C -0.422 175.454 175.800 0.126 0.000 1.066 -2 F CA -1.159 56.923 58.000 0.138 0.000 0.941 -2 F CB 2.152 41.220 39.000 0.113 0.000 1.291 -2 F HN 0.336 nan 8.300 nan 0.000 0.472 -1 Q N 1.187 121.162 119.800 0.293 0.000 2.397 -1 Q HA 0.739 5.079 4.340 0.000 0.000 0.275 -1 Q C -1.470 174.648 176.000 0.197 0.000 1.090 -1 Q CA -0.658 55.262 55.803 0.196 0.000 0.809 -1 Q CB 2.513 31.322 28.738 0.119 0.000 1.362 -1 Q HN 0.876 nan 8.270 nan 0.000 0.431 0 S N 2.733 118.538 115.700 0.175 0.000 2.595 0 S HA 0.612 5.082 4.470 0.000 0.000 0.281 0 S C -0.296 174.365 174.600 0.101 0.000 1.117 0 S CA -0.972 57.334 58.200 0.176 0.000 0.873 0 S CB 1.344 64.719 63.200 0.291 0.000 1.108 0 S HN 0.646 nan 8.310 nan 0.000 0.477 1 M N 2.153 121.765 119.600 0.019 0.000 2.245 1 M HA 0.304 4.784 4.480 0.000 0.000 0.330 1 M C 0.768 177.007 176.300 -0.101 0.000 1.098 1 M CA 0.081 55.335 55.300 -0.077 0.000 1.172 1 M CB 0.792 33.288 32.600 -0.174 0.000 1.467 1 M HN 0.851 nan 8.290 nan 0.000 0.454 2 S N 0.289 115.944 115.700 -0.074 0.000 2.565 2 S HA 0.312 4.782 4.470 0.000 0.000 0.276 2 S C 0.504 175.065 174.600 -0.065 0.000 1.326 2 S CA -0.367 57.831 58.200 -0.004 0.000 1.045 2 S CB 0.280 63.490 63.200 0.016 0.000 0.918 2 S HN 0.465 nan 8.310 nan 0.000 0.505 3 F N 1.350 121.368 119.950 0.113 0.000 2.717 3 F HA 0.246 4.773 4.527 0.000 0.000 0.295 3 F C 1.473 177.402 175.800 0.215 0.000 1.117 3 F CA -0.165 57.950 58.000 0.193 0.000 1.361 3 F CB 0.095 39.270 39.000 0.292 0.000 1.112 3 F HN 0.353 nan 8.300 nan 0.000 0.594 4 S N 0.924 116.773 115.700 0.249 0.000 2.575 4 S HA 0.421 4.891 4.470 0.000 0.000 0.295 4 S C 0.493 175.168 174.600 0.126 0.000 1.267 4 S CA 0.616 58.908 58.200 0.154 0.000 1.074 4 S CB -0.071 63.158 63.200 0.049 0.000 0.829 4 S HN 0.540 nan 8.310 nan 0.000 0.497 5 G N 2.435 111.294 108.800 0.099 0.000 2.339 5 G HA2 0.318 4.278 3.960 0.000 0.000 0.302 5 G HA3 0.318 4.278 3.960 0.000 0.000 0.302 5 G C -1.999 172.789 174.900 -0.187 0.000 1.425 5 G CA -1.129 43.887 45.100 -0.139 0.000 0.899 5 G HN 0.510 nan 8.290 nan 0.000 0.619 6 K N -0.106 120.102 120.400 -0.320 0.000 2.159 6 K HA 0.669 4.989 4.320 0.000 0.000 0.266 6 K C -1.438 174.958 176.600 -0.339 0.000 0.975 6 K CA -0.493 55.697 56.287 -0.163 0.000 0.865 6 K CB 1.499 33.954 32.500 -0.075 0.000 1.087 6 K HN 0.449 nan 8.250 nan 0.000 0.446 7 Y N 1.037 121.365 120.300 0.045 0.000 2.361 7 Y HA 0.222 4.772 4.550 0.000 0.000 0.337 7 Y C -0.144 175.770 175.900 0.025 0.000 0.965 7 Y CA -0.979 57.142 58.100 0.035 0.000 1.091 7 Y CB 2.032 40.520 38.460 0.046 0.000 1.182 7 Y HN 0.465 nan 8.280 nan 0.000 0.450 8 Q N 2.782 122.666 119.800 0.141 0.000 2.267 8 Q HA 0.416 4.756 4.340 0.000 0.000 0.255 8 Q C -1.316 174.732 176.000 0.081 0.000 0.923 8 Q CA -0.722 55.131 55.803 0.083 0.000 0.925 8 Q CB 0.997 29.762 28.738 0.044 0.000 1.195 8 Q HN 0.724 nan 8.270 nan 0.000 0.417 9 L N 4.382 125.636 121.223 0.051 0.000 2.410 9 L HA 0.050 4.390 4.340 0.000 0.000 0.273 9 L C 0.360 177.240 176.870 0.016 0.000 1.144 9 L CA 0.785 55.639 54.840 0.025 0.000 0.863 9 L CB 0.739 42.797 42.059 -0.002 0.000 1.140 9 L HN 0.850 nan 8.230 nan 0.000 0.463 10 Q N 2.241 122.050 119.800 0.014 0.000 2.225 10 Q HA 0.203 4.543 4.340 0.000 0.000 0.193 10 Q C 0.571 176.574 176.000 0.005 0.000 0.990 10 Q CA 0.701 56.511 55.803 0.012 0.000 0.841 10 Q CB -0.190 28.558 28.738 0.017 0.000 0.941 10 Q HN 0.731 nan 8.270 nan 0.000 0.516 11 S N -0.661 115.040 115.700 0.001 0.000 2.768 11 S HA 0.498 4.968 4.470 0.000 0.000 0.300 11 S C -1.183 173.422 174.600 0.009 0.000 1.122 11 S CA -0.372 57.833 58.200 0.007 0.000 0.995 11 S CB 1.441 64.646 63.200 0.008 0.000 1.195 11 S HN 0.266 nan 8.310 nan 0.000 0.547 12 Q N 0.557 120.381 119.800 0.040 0.000 2.599 12 Q HA 0.243 4.583 4.340 0.000 0.000 0.248 12 Q C -2.212 173.884 176.000 0.160 0.000 0.964 12 Q CA -0.290 55.571 55.803 0.097 0.000 1.011 12 Q CB 1.032 29.831 28.738 0.102 0.000 1.592 12 Q HN 0.791 nan 8.270 nan 0.000 0.443 13 E N 1.849 122.180 120.200 0.219 0.000 2.312 13 E HA 0.382 4.732 4.350 0.000 0.000 0.267 13 E C -0.728 176.058 176.600 0.311 0.000 0.894 13 E CA -0.957 55.569 56.400 0.211 0.000 0.773 13 E CB 1.225 31.002 29.700 0.128 0.000 1.241 13 E HN 0.732 nan 8.360 nan 0.000 0.432 14 N N 0.756 119.580 118.700 0.208 0.000 2.710 14 N HA -0.261 4.479 4.740 0.000 0.000 0.249 14 N C 0.009 175.576 175.510 0.096 0.000 1.059 14 N CA 0.495 53.638 53.050 0.155 0.000 0.720 14 N CB -1.065 37.519 38.487 0.162 0.000 0.983 14 N HN 0.496 nan 8.380 nan 0.000 0.544 15 F N 1.003 120.932 119.950 -0.035 0.000 2.051 15 F HA -0.094 4.433 4.527 0.000 0.000 0.296 15 F C 2.211 177.851 175.800 -0.267 0.000 1.122 15 F CA 2.113 59.924 58.000 -0.315 0.000 1.201 15 F CB -0.378 38.586 39.000 -0.060 0.000 0.978 15 F HN 0.316 nan 8.300 nan 0.000 0.472 16 E N -0.013 119.932 120.200 -0.426 0.000 2.153 16 E HA -0.178 4.172 4.350 0.000 0.000 0.194 16 E C 2.172 178.571 176.600 -0.334 0.000 0.988 16 E CA 0.932 57.045 56.400 -0.478 0.000 0.811 16 E CB -0.282 29.316 29.700 -0.170 0.000 0.746 16 E HN 0.506 nan 8.360 nan 0.000 0.466 17 A N 0.513 123.215 122.820 -0.198 0.000 1.873 17 A HA -0.141 4.179 4.320 0.000 0.000 0.215 17 A C 1.927 179.433 177.584 -0.130 0.000 1.186 17 A CA 1.076 53.043 52.037 -0.116 0.000 0.616 17 A CB -0.793 18.194 19.000 -0.023 0.000 0.823 17 A HN 0.457 nan 8.150 nan 0.000 0.442 18 F N 0.561 120.323 119.950 -0.314 0.000 2.031 18 F HA -0.192 4.335 4.527 0.000 0.000 0.295 18 F C 2.269 177.892 175.800 -0.294 0.000 1.133 18 F CA 2.126 59.956 58.000 -0.283 0.000 1.188 18 F CB -0.230 38.520 39.000 -0.416 0.000 0.974 18 F HN 0.094 nan 8.300 nan 0.000 0.473 19 M N 0.321 119.694 119.600 -0.379 0.000 2.435 19 M HA -0.172 4.308 4.480 0.000 0.000 0.262 19 M C 1.949 178.047 176.300 -0.336 0.000 1.065 19 M CA 1.210 56.283 55.300 -0.378 0.000 1.076 19 M CB -1.428 30.895 32.600 -0.462 0.000 1.403 19 M HN 0.139 nan 8.290 nan 0.000 0.454 20 K N 1.677 121.886 120.400 -0.319 0.000 2.015 20 K HA -0.097 4.223 4.320 0.000 0.000 0.216 20 K C 0.643 177.121 176.600 -0.204 0.000 1.052 20 K CA 1.926 58.075 56.287 -0.229 0.000 0.937 20 K CB -0.304 32.086 32.500 -0.184 0.000 0.719 20 K HN 0.271 nan 8.250 nan 0.000 0.446 21 A N 0.417 123.094 122.820 -0.238 0.000 3.158 21 A HA 0.437 4.757 4.320 0.000 0.000 0.319 21 A C 0.477 177.908 177.584 -0.254 0.000 1.204 21 A CA -0.491 51.424 52.037 -0.204 0.000 0.992 21 A CB -0.610 18.293 19.000 -0.163 0.000 1.110 21 A HN 0.510 nan 8.150 nan 0.000 0.519 22 I N -4.028 116.401 120.570 -0.235 0.000 4.765 22 I HA 0.509 4.679 4.170 0.000 0.000 0.349 22 I C 0.863 176.911 176.117 -0.115 0.000 1.278 22 I CA 0.223 61.396 61.300 -0.212 0.000 1.331 22 I CB 0.593 38.409 38.000 -0.306 0.000 1.570 22 I HN 0.603 nan 8.210 nan 0.000 0.538 23 G N 2.243 110.981 108.800 -0.105 0.000 2.168 23 G HA2 -0.140 3.820 3.960 0.000 0.000 0.197 23 G HA3 -0.140 3.820 3.960 0.000 0.000 0.197 23 G C -0.252 174.616 174.900 -0.053 0.000 0.997 23 G CA -0.056 45.005 45.100 -0.065 0.000 0.658 23 G HN 0.235 nan 8.290 nan 0.000 0.513 24 L N 1.928 123.107 121.223 -0.073 0.000 2.361 24 L HA 0.439 4.779 4.340 0.000 0.000 0.278 24 L C -1.665 175.172 176.870 -0.055 0.000 1.113 24 L CA -1.335 53.473 54.840 -0.053 0.000 0.849 24 L CB 0.320 42.338 42.059 -0.069 0.000 1.155 24 L HN -0.082 nan 8.230 nan 0.000 0.452 25 P HA -0.010 nan 4.420 nan 0.000 0.263 25 P C 0.273 177.554 177.300 -0.031 0.000 1.175 25 P CA 0.156 63.241 63.100 -0.025 0.000 0.761 25 P CB 0.639 32.334 31.700 -0.008 0.000 0.794 26 E N 1.955 122.134 120.200 -0.035 0.000 2.110 26 E HA -0.221 4.129 4.350 0.000 0.000 0.193 26 E C 1.587 178.179 176.600 -0.014 0.000 0.988 26 E CA 1.067 57.445 56.400 -0.037 0.000 0.804 26 E CB -0.449 29.231 29.700 -0.033 0.000 0.745 26 E HN 0.485 nan 8.360 nan 0.000 0.458 27 E N 0.072 120.269 120.200 -0.006 0.000 2.273 27 E HA -0.139 4.211 4.350 0.000 0.000 0.198 27 E C 1.440 178.051 176.600 0.018 0.000 1.002 27 E CA 0.889 57.292 56.400 0.005 0.000 0.828 27 E CB -0.055 29.647 29.700 0.004 0.000 0.747 27 E HN 0.336 nan 8.360 nan 0.000 0.491 28 L N -1.051 120.184 121.223 0.021 0.000 2.577 28 L HA 0.114 4.454 4.340 0.000 0.000 0.225 28 L C 1.782 178.693 176.870 0.070 0.000 1.053 28 L CA -0.116 54.751 54.840 0.045 0.000 0.866 28 L CB 0.061 42.146 42.059 0.043 0.000 1.132 28 L HN 0.089 nan 8.230 nan 0.000 0.486 29 I N 0.273 120.858 120.570 0.025 0.000 2.236 29 I HA -0.318 3.852 4.170 0.000 0.000 0.249 29 I C 2.373 178.554 176.117 0.107 0.000 1.102 29 I CA 1.426 62.725 61.300 -0.002 0.000 1.365 29 I CB -0.786 37.146 38.000 -0.113 0.000 1.051 29 I HN 0.432 nan 8.210 nan 0.000 0.420 30 Q N 1.162 121.006 119.800 0.073 0.000 2.123 30 Q HA -0.115 4.225 4.340 0.000 0.000 0.199 30 Q C 0.708 176.770 176.000 0.104 0.000 0.966 30 Q CA 1.097 56.953 55.803 0.088 0.000 0.845 30 Q CB -0.178 28.589 28.738 0.048 0.000 0.907 30 Q HN 0.558 nan 8.270 nan 0.000 0.439 31 K N -0.323 120.133 120.400 0.094 0.000 2.291 31 K HA 0.536 4.856 4.320 0.000 0.000 0.242 31 K C 0.412 177.073 176.600 0.101 0.000 1.098 31 K CA 0.190 56.525 56.287 0.080 0.000 1.036 31 K CB 0.570 33.103 32.500 0.055 0.000 1.655 31 K HN 0.078 nan 8.250 nan 0.000 0.432 32 G N 2.108 110.979 108.800 0.119 0.000 4.511 32 G HA2 -0.161 3.799 3.960 0.000 0.000 0.220 32 G HA3 -0.161 3.799 3.960 0.000 0.000 0.220 32 G C 0.619 175.498 174.900 -0.035 0.000 0.733 32 G CA -0.489 44.664 45.100 0.089 0.000 0.897 32 G HN 0.445 nan 8.290 nan 0.000 0.691 33 K N 0.063 120.522 120.400 0.098 0.000 2.323 33 K HA 0.296 4.617 4.320 0.000 0.000 0.197 33 K C 1.069 177.626 176.600 -0.072 0.000 1.043 33 K CA 1.194 57.502 56.287 0.035 0.000 0.997 33 K CB 0.289 33.015 32.500 0.376 0.000 0.807 33 K HN 0.062 nan 8.250 nan 0.000 0.497 34 D N 1.000 121.384 120.400 -0.027 0.000 2.338 34 D HA 0.050 4.690 4.640 0.000 0.000 0.208 34 D C 0.114 176.388 176.300 -0.044 0.000 0.997 34 D CA 0.071 54.059 54.000 -0.020 0.000 0.880 34 D CB 0.005 40.811 40.800 0.010 0.000 0.980 34 D HN 0.087 nan 8.370 nan 0.000 0.509 35 I N 2.407 122.945 120.570 -0.054 0.000 3.051 35 I HA -0.127 4.043 4.170 0.000 0.000 0.290 35 I C 0.530 176.614 176.117 -0.055 0.000 1.166 35 I CA 0.233 61.507 61.300 -0.045 0.000 1.479 35 I CB -0.736 37.244 38.000 -0.034 0.000 1.505 35 I HN -0.338 nan 8.210 nan 0.000 0.654 36 K N 5.261 125.642 120.400 -0.032 0.000 2.127 36 K HA 0.312 4.632 4.320 0.000 0.000 0.261 36 K C 0.967 177.565 176.600 -0.003 0.000 1.129 36 K CA -0.252 56.023 56.287 -0.021 0.000 0.993 36 K CB 0.194 32.688 32.500 -0.009 0.000 1.410 36 K HN 0.738 nan 8.250 nan 0.000 0.380 37 G N 0.820 109.620 108.800 -0.001 0.000 2.535 37 G HA2 0.363 4.323 3.960 0.000 0.000 0.282 37 G HA3 0.363 4.323 3.960 0.000 0.000 0.282 37 G C -0.760 174.163 174.900 0.039 0.000 1.350 37 G CA -0.486 44.625 45.100 0.018 0.000 1.039 37 G HN 0.294 nan 8.290 nan 0.000 0.509 38 V N -0.052 119.892 119.914 0.050 0.000 2.588 38 V HA 0.536 4.656 4.120 0.000 0.000 0.304 38 V C -0.402 175.749 176.094 0.096 0.000 1.042 38 V CA -0.624 61.719 62.300 0.073 0.000 0.877 38 V CB 1.927 33.780 31.823 0.051 0.000 0.996 38 V HN 0.804 nan 8.190 nan 0.000 0.425 39 S N 3.735 119.525 115.700 0.151 0.000 2.501 39 S HA 0.639 5.109 4.470 0.000 0.000 0.301 39 S C -0.690 174.056 174.600 0.243 0.000 1.096 39 S CA -0.775 57.538 58.200 0.187 0.000 1.063 39 S CB 2.130 65.451 63.200 0.201 0.000 1.042 39 S HN 0.776 nan 8.310 nan 0.000 0.494 40 E N 2.006 122.332 120.200 0.210 0.000 2.191 40 E HA 0.503 4.853 4.350 0.000 0.000 0.263 40 E C -1.407 175.343 176.600 0.250 0.000 0.881 40 E CA -0.486 56.036 56.400 0.204 0.000 0.757 40 E CB 0.863 30.628 29.700 0.108 0.000 1.147 40 E HN 0.574 nan 8.360 nan 0.000 0.414 41 I N 3.798 124.551 120.570 0.305 0.000 2.441 41 I HA 0.350 4.520 4.170 0.000 0.000 0.295 41 I C -0.730 175.494 176.117 0.178 0.000 0.994 41 I CA -1.013 60.462 61.300 0.292 0.000 1.144 41 I CB 2.008 40.235 38.000 0.378 0.000 1.314 41 I HN 0.249 nan 8.210 nan 0.000 0.445 42 V N 6.202 126.160 119.914 0.073 0.000 2.419 42 V HA 0.281 4.401 4.120 0.000 0.000 0.287 42 V C -0.401 175.572 176.094 -0.200 0.000 1.017 42 V CA -0.474 61.810 62.300 -0.027 0.000 0.844 42 V CB 1.595 33.406 31.823 -0.021 0.000 1.011 42 V HN 0.754 nan 8.190 nan 0.000 0.429 43 Q N 4.363 124.007 119.800 -0.261 0.000 2.274 43 Q HA 0.548 4.888 4.340 0.000 0.000 0.260 43 Q C -0.967 174.849 176.000 -0.307 0.000 0.974 43 Q CA -0.557 54.904 55.803 -0.570 0.000 0.876 43 Q CB 1.797 30.063 28.738 -0.787 0.000 1.297 43 Q HN 0.792 nan 8.270 nan 0.000 0.446 44 N N 2.774 121.298 118.700 -0.294 0.000 2.690 44 N HA 0.345 5.085 4.740 0.000 0.000 0.255 44 N C -0.216 175.255 175.510 -0.065 0.000 1.195 44 N CA 0.288 53.276 53.050 -0.103 0.000 0.790 44 N CB 1.602 40.082 38.487 -0.010 0.000 1.216 44 N HN 0.997 nan 8.380 nan 0.000 0.528 45 G N 1.795 110.566 108.800 -0.049 0.000 2.687 45 G HA2 -0.412 3.548 3.960 0.000 0.000 0.303 45 G HA3 -0.412 3.548 3.960 0.000 0.000 0.303 45 G C 0.682 175.617 174.900 0.059 0.000 1.209 45 G CA 0.525 45.643 45.100 0.030 0.000 0.968 45 G HN 0.461 nan 8.290 nan 0.000 0.549 46 K N 0.614 121.080 120.400 0.111 0.000 2.354 46 K HA 0.183 4.503 4.320 0.000 0.000 0.194 46 K C 0.898 177.646 176.600 0.248 0.000 1.038 46 K CA 0.136 56.549 56.287 0.209 0.000 1.052 46 K CB 0.295 32.908 32.500 0.189 0.000 0.861 46 K HN 0.613 nan 8.250 nan 0.000 0.535 47 H N -0.136 118.919 119.070 -0.026 0.000 2.580 47 H HA 0.158 4.714 4.556 0.000 0.000 0.322 47 H C -1.213 173.914 175.328 -0.335 0.000 1.082 47 H CA -0.181 55.816 56.048 -0.085 0.000 1.383 47 H CB 0.437 30.147 29.762 -0.086 0.000 1.450 47 H HN -0.171 nan 8.280 nan 0.000 0.505 48 F N 3.559 122.928 119.950 -0.969 0.000 2.507 48 F HA 0.298 4.826 4.527 0.000 0.000 0.325 48 F C -0.155 175.112 175.800 -0.889 0.000 1.116 48 F CA -0.796 56.628 58.000 -0.960 0.000 0.930 48 F CB 1.861 40.101 39.000 -1.267 0.000 1.146 48 F HN 0.399 nan 8.300 nan 0.000 0.447 49 K N 4.174 124.374 120.400 -0.334 0.000 2.413 49 K HA 0.654 4.974 4.320 0.000 0.000 0.257 49 K C -1.570 175.118 176.600 0.147 0.000 0.946 49 K CA -0.487 55.730 56.287 -0.118 0.000 0.823 49 K CB 1.165 33.592 32.500 -0.121 0.000 1.109 49 K HN 0.448 nan 8.250 nan 0.000 0.427 50 F N -0.535 119.392 119.950 -0.040 0.000 2.601 50 F HA 0.660 5.187 4.527 0.000 0.000 0.309 50 F C -1.112 174.713 175.800 0.042 0.000 1.089 50 F CA -0.780 57.239 58.000 0.032 0.000 0.940 50 F CB 2.068 41.112 39.000 0.073 0.000 1.273 50 F HN 0.211 nan 8.300 nan 0.000 0.450 51 T N 4.543 119.113 114.554 0.026 0.000 2.949 51 T HA 0.704 5.054 4.350 0.000 0.000 0.300 51 T C -0.926 173.816 174.700 0.070 0.000 0.988 51 T CA -0.299 61.763 62.100 -0.063 0.000 0.993 51 T CB 0.960 69.817 68.868 -0.019 0.000 0.984 51 T HN 0.579 nan 8.240 nan 0.000 0.442 52 I N 1.739 122.347 120.570 0.062 0.000 2.846 52 I HA 0.719 4.889 4.170 0.000 0.000 0.307 52 I C 0.480 176.645 176.117 0.081 0.000 1.053 52 I CA -1.032 60.343 61.300 0.126 0.000 1.050 52 I CB 1.826 39.945 38.000 0.199 0.000 1.239 52 I HN 0.530 nan 8.210 nan 0.000 0.439 53 T N 0.554 115.158 114.554 0.083 0.000 2.797 53 T HA 0.888 5.238 4.350 0.000 0.000 0.279 53 T C -0.589 174.161 174.700 0.084 0.000 0.991 53 T CA -0.618 61.523 62.100 0.069 0.000 0.979 53 T CB 1.379 70.277 68.868 0.050 0.000 0.943 53 T HN 1.028 nan 8.240 nan 0.000 0.444 54 A N 2.792 125.677 122.820 0.109 0.000 2.569 54 A HA 0.844 5.164 4.320 0.000 0.000 0.282 54 A C 0.850 178.531 177.584 0.160 0.000 1.165 54 A CA 0.005 52.139 52.037 0.162 0.000 0.747 54 A CB 0.170 19.318 19.000 0.246 0.000 1.215 54 A HN 2.226 nan 8.150 nan 0.000 0.431 55 G N 1.645 110.482 108.800 0.063 0.000 2.514 55 G HA2 -0.148 3.812 3.960 0.000 0.000 0.265 55 G HA3 -0.148 3.812 3.960 0.000 0.000 0.265 55 G C 0.871 175.818 174.900 0.077 0.000 1.150 55 G CA 0.577 45.736 45.100 0.099 0.000 0.959 55 G HN 1.910 nan 8.290 nan 0.000 0.556 56 S N 0.258 116.018 115.700 0.100 0.000 2.614 56 S HA 0.514 4.984 4.470 0.000 0.000 0.230 56 S C 0.425 175.064 174.600 0.065 0.000 0.952 56 S CA 0.829 59.071 58.200 0.070 0.000 0.949 56 S CB 0.516 63.756 63.200 0.068 0.000 0.786 56 S HN 0.637 nan 8.310 nan 0.000 0.478 57 K N 0.912 121.358 120.400 0.077 0.000 2.318 57 K HA 0.597 4.917 4.320 0.000 0.000 0.249 57 K C -1.525 175.109 176.600 0.057 0.000 0.942 57 K CA -0.707 55.619 56.287 0.065 0.000 0.808 57 K CB 2.507 35.054 32.500 0.079 0.000 1.189 57 K HN 0.027 nan 8.250 nan 0.000 0.428 58 V N 5.585 125.520 119.914 0.036 0.000 2.320 58 V HA 0.382 4.502 4.120 0.000 0.000 0.268 58 V C -1.027 175.064 176.094 -0.005 0.000 1.021 58 V CA -0.586 61.727 62.300 0.021 0.000 0.813 58 V CB 0.202 32.034 31.823 0.014 0.000 1.054 58 V HN 0.566 nan 8.190 nan 0.000 0.444 59 I N 4.698 125.261 120.570 -0.013 0.000 2.662 59 I HA 0.437 4.607 4.170 0.000 0.000 0.291 59 I C 0.448 176.473 176.117 -0.152 0.000 1.046 59 I CA 0.243 61.506 61.300 -0.061 0.000 1.361 59 I CB 0.901 38.873 38.000 -0.047 0.000 1.429 59 I HN 0.496 nan 8.210 nan 0.000 0.558 60 Q N 3.997 123.686 119.800 -0.186 0.000 2.321 60 Q HA 0.485 4.825 4.340 0.000 0.000 0.270 60 Q C -1.226 174.571 176.000 -0.338 0.000 1.032 60 Q CA -0.763 54.880 55.803 -0.267 0.000 0.784 60 Q CB 1.968 30.619 28.738 -0.145 0.000 1.264 60 Q HN 0.589 nan 8.270 nan 0.000 0.448 61 N N 1.286 119.621 118.700 -0.607 0.000 2.509 61 N HA 0.517 5.257 4.740 0.000 0.000 0.280 61 N C -1.186 174.258 175.510 -0.111 0.000 1.306 61 N CA -0.488 52.344 53.050 -0.364 0.000 0.782 61 N CB 2.187 40.489 38.487 -0.308 0.000 1.493 61 N HN 0.493 nan 8.380 nan 0.000 0.498 62 E N -0.242 120.027 120.200 0.115 0.000 2.429 62 E HA 0.630 4.980 4.350 0.000 0.000 0.276 62 E C -1.571 175.203 176.600 0.290 0.000 0.953 62 E CA -0.643 55.824 56.400 0.112 0.000 0.787 62 E CB 2.613 32.389 29.700 0.127 0.000 1.307 62 E HN 0.463 nan 8.360 nan 0.000 0.458 63 F N -2.333 117.722 119.950 0.175 0.000 2.838 63 F HA 0.322 4.850 4.527 0.000 0.000 0.327 63 F C -1.841 174.085 175.800 0.211 0.000 1.132 63 F CA -0.842 57.253 58.000 0.157 0.000 0.931 63 F CB 0.518 39.570 39.000 0.087 0.000 1.279 63 F HN 0.196 nan 8.300 nan 0.000 0.456 64 T N 2.673 117.512 114.554 0.475 0.000 2.824 64 T HA 0.618 4.968 4.350 0.000 0.000 0.282 64 T C -0.519 174.405 174.700 0.373 0.000 0.993 64 T CA -0.720 61.608 62.100 0.381 0.000 0.967 64 T CB 1.817 70.840 68.868 0.258 0.000 0.960 64 T HN 0.707 nan 8.240 nan 0.000 0.441 65 V N 2.835 122.955 119.914 0.342 0.000 2.788 65 V HA 0.342 4.462 4.120 0.000 0.000 0.307 65 V C 1.726 177.872 176.094 0.086 0.000 1.069 65 V CA 1.300 63.702 62.300 0.170 0.000 1.173 65 V CB 0.084 31.973 31.823 0.111 0.000 0.925 65 V HN 1.281 nan 8.190 nan 0.000 0.492 66 G N 3.128 111.937 108.800 0.016 0.000 2.253 66 G HA2 -0.217 3.743 3.960 0.000 0.000 0.251 66 G HA3 -0.217 3.743 3.960 0.000 0.000 0.251 66 G C 0.063 174.979 174.900 0.027 0.000 0.998 66 G CA 0.362 45.467 45.100 0.007 0.000 0.621 66 G HN 0.701 nan 8.290 nan 0.000 0.524 67 E N 0.335 120.571 120.200 0.059 0.000 2.235 67 E HA 0.524 4.874 4.350 0.000 0.000 0.265 67 E C -0.409 176.223 176.600 0.054 0.000 0.940 67 E CA -0.742 55.696 56.400 0.064 0.000 0.819 67 E CB 1.566 31.323 29.700 0.095 0.000 1.206 67 E HN 0.347 nan 8.360 nan 0.000 0.409 68 E N 0.802 121.028 120.200 0.042 0.000 2.354 68 E HA 0.197 4.547 4.350 0.000 0.000 0.269 68 E C -0.729 175.905 176.600 0.055 0.000 1.036 68 E CA -0.308 56.110 56.400 0.030 0.000 0.876 68 E CB 0.521 30.234 29.700 0.021 0.000 1.009 68 E HN 0.486 nan 8.360 nan 0.000 0.416 69 C N 0.958 120.286 119.300 0.046 0.000 3.213 69 C HA 0.630 5.090 4.460 0.000 0.000 0.319 69 C C -0.390 174.620 174.990 0.033 0.000 1.386 69 C CA -1.058 58.007 59.018 0.077 0.000 1.494 69 C CB 1.146 28.984 27.740 0.164 0.000 1.905 69 C HN 0.817 nan 8.230 nan 0.000 0.456 70 E N 0.570 120.793 120.200 0.038 0.000 2.176 70 E HA 0.730 5.080 4.350 0.000 0.000 0.267 70 E C -1.183 175.417 176.600 0.000 0.000 0.893 70 E CA -0.429 55.972 56.400 0.001 0.000 0.761 70 E CB 0.948 30.651 29.700 0.005 0.000 1.133 70 E HN 0.646 nan 8.360 nan 0.000 0.409 71 L N 2.266 123.455 121.223 -0.057 0.000 2.260 71 L HA 0.563 4.903 4.340 0.000 0.000 0.265 71 L C -0.126 176.687 176.870 -0.095 0.000 1.015 71 L CA -1.012 53.792 54.840 -0.061 0.000 0.826 71 L CB 1.673 43.652 42.059 -0.132 0.000 1.373 71 L HN 0.588 nan 8.230 nan 0.000 0.450 72 E N 0.456 120.604 120.200 -0.087 0.000 2.185 72 E HA 0.292 4.642 4.350 0.000 0.000 0.261 72 E C -1.077 175.479 176.600 -0.073 0.000 0.879 72 E CA -0.517 55.838 56.400 -0.075 0.000 0.756 72 E CB 1.635 31.304 29.700 -0.052 0.000 1.152 72 E HN 0.604 nan 8.360 nan 0.000 0.416 73 T N 2.921 117.427 114.554 -0.080 0.000 2.795 73 T HA 0.028 4.378 4.350 0.000 0.000 0.314 73 T C 1.576 176.327 174.700 0.084 0.000 1.069 73 T CA -0.209 61.891 62.100 0.000 0.000 1.071 73 T CB 0.512 69.413 68.868 0.055 0.000 0.988 73 T HN 0.570 nan 8.240 nan 0.000 0.543 74 M N 1.046 120.753 119.600 0.179 0.000 2.539 74 M HA -0.052 4.428 4.480 0.000 0.000 0.261 74 M C 2.160 178.534 176.300 0.123 0.000 1.069 74 M CA 1.121 56.532 55.300 0.184 0.000 1.081 74 M CB -0.770 32.005 32.600 0.292 0.000 1.412 74 M HN 0.879 nan 8.290 nan 0.000 0.482 75 T N -3.362 111.250 114.554 0.098 0.000 3.144 75 T HA 0.377 4.727 4.350 0.000 0.000 0.249 75 T C 1.522 176.242 174.700 0.034 0.000 1.089 75 T CA 0.452 62.586 62.100 0.056 0.000 0.989 75 T CB 0.020 68.915 68.868 0.044 0.000 0.992 75 T HN 0.597 nan 8.240 nan 0.000 0.540 76 G N 1.049 109.867 108.800 0.030 0.000 2.284 76 G HA2 -0.299 3.661 3.960 0.000 0.000 0.261 76 G HA3 -0.299 3.661 3.960 0.000 0.000 0.261 76 G C -0.088 174.813 174.900 0.001 0.000 0.997 76 G CA 0.321 45.428 45.100 0.012 0.000 0.621 76 G HN 0.720 nan 8.290 nan 0.000 0.534 77 E N 1.191 121.393 120.200 0.003 0.000 2.344 77 E HA 0.332 4.682 4.350 0.000 0.000 0.270 77 E C 0.281 176.864 176.600 -0.028 0.000 1.021 77 E CA -0.282 56.114 56.400 -0.006 0.000 0.887 77 E CB 0.298 30.001 29.700 0.006 0.000 0.997 77 E HN 0.284 nan 8.360 nan 0.000 0.429 78 K N 2.479 122.862 120.400 -0.029 0.000 2.205 78 K HA 0.269 4.589 4.320 0.000 0.000 0.279 78 K C -0.475 176.092 176.600 -0.054 0.000 1.027 78 K CA -0.450 55.810 56.287 -0.044 0.000 0.932 78 K CB 1.443 33.926 32.500 -0.027 0.000 1.032 78 K HN 0.336 nan 8.250 nan 0.000 0.466 79 V N 0.100 119.957 119.914 -0.094 0.000 2.841 79 V HA 0.499 4.619 4.120 0.000 0.000 0.310 79 V C -1.415 174.623 176.094 -0.094 0.000 1.090 79 V CA -1.083 61.157 62.300 -0.099 0.000 0.930 79 V CB 1.825 33.547 31.823 -0.167 0.000 1.014 79 V HN 0.642 nan 8.190 nan 0.000 0.425 80 K N 2.878 123.251 120.400 -0.046 0.000 2.213 80 K HA 0.814 5.134 4.320 0.000 0.000 0.270 80 K C -0.347 176.243 176.600 -0.016 0.000 1.002 80 K CA -0.269 56.002 56.287 -0.027 0.000 0.868 80 K CB 1.853 34.350 32.500 -0.005 0.000 1.093 80 K HN 0.994 nan 8.250 nan 0.000 0.454 81 T N 0.530 115.068 114.554 -0.025 0.000 2.693 81 T HA 0.417 4.767 4.350 0.000 0.000 0.304 81 T C -1.732 172.941 174.700 -0.046 0.000 1.471 81 T CA -0.631 61.461 62.100 -0.013 0.000 0.993 81 T CB 1.258 70.147 68.868 0.034 0.000 1.554 81 T HN 0.182 nan 8.240 nan 0.000 0.496 82 V N 1.974 121.852 119.914 -0.059 0.000 2.604 82 V HA 0.648 4.768 4.120 0.000 0.000 0.305 82 V C -0.272 175.716 176.094 -0.178 0.000 1.043 82 V CA -0.699 61.543 62.300 -0.096 0.000 0.888 82 V CB 1.843 33.635 31.823 -0.053 0.000 0.995 82 V HN 0.742 nan 8.190 nan 0.000 0.429 83 V N 4.882 124.620 119.914 -0.293 0.000 2.407 83 V HA 0.437 4.557 4.120 0.000 0.000 0.278 83 V C 0.014 175.953 176.094 -0.257 0.000 1.037 83 V CA -0.406 61.641 62.300 -0.421 0.000 0.900 83 V CB 1.395 32.659 31.823 -0.932 0.000 0.983 83 V HN 0.852 nan 8.190 nan 0.000 0.459 84 Q N 2.736 122.402 119.800 -0.225 0.000 2.385 84 Q HA 0.685 5.025 4.340 0.000 0.000 0.262 84 Q C -1.120 174.767 176.000 -0.189 0.000 1.050 84 Q CA -0.911 54.788 55.803 -0.174 0.000 0.903 84 Q CB 2.983 31.639 28.738 -0.137 0.000 1.325 84 Q HN 0.609 nan 8.270 nan 0.000 0.485 85 L N 0.105 121.221 121.223 -0.178 0.000 2.409 85 L HA 0.404 4.744 4.340 0.000 0.000 0.272 85 L C -1.087 175.712 176.870 -0.117 0.000 0.980 85 L CA -0.063 54.689 54.840 -0.148 0.000 0.826 85 L CB 1.809 43.785 42.059 -0.137 0.000 1.268 85 L HN 0.487 nan 8.230 nan 0.000 0.407 86 E N 3.418 123.583 120.200 -0.058 0.000 2.195 86 E HA 0.630 4.980 4.350 0.000 0.000 0.271 86 E C 0.358 176.973 176.600 0.025 0.000 0.923 86 E CA -0.091 56.298 56.400 -0.020 0.000 0.790 86 E CB 1.633 31.320 29.700 -0.023 0.000 1.155 86 E HN 0.965 nan 8.360 nan 0.000 0.402 87 G N 3.324 112.156 108.800 0.052 0.000 2.594 87 G HA2 -0.361 3.599 3.960 0.000 0.000 0.297 87 G HA3 -0.361 3.599 3.960 0.000 0.000 0.297 87 G C 0.293 175.256 174.900 0.105 0.000 1.273 87 G CA 0.752 45.897 45.100 0.075 0.000 0.974 87 G HN 0.790 nan 8.290 nan 0.000 0.552 88 D N -0.504 119.956 120.400 0.100 0.000 2.469 88 D HA 0.139 4.779 4.640 0.000 0.000 0.213 88 D C 1.076 177.450 176.300 0.123 0.000 1.135 88 D CA 0.887 54.959 54.000 0.121 0.000 0.834 88 D CB -0.151 40.704 40.800 0.091 0.000 1.009 88 D HN 0.619 nan 8.370 nan 0.000 0.507 89 N N 0.091 118.857 118.700 0.111 0.000 2.305 89 N HA 0.151 4.892 4.740 0.000 0.000 0.248 89 N C -0.599 175.034 175.510 0.204 0.000 1.290 89 N CA -0.345 52.777 53.050 0.120 0.000 0.873 89 N CB 0.482 38.973 38.487 0.007 0.000 1.261 89 N HN -0.055 nan 8.380 nan 0.000 0.504 90 K N 0.945 121.444 120.400 0.165 0.000 2.507 90 K HA 0.452 4.772 4.320 0.000 0.000 0.252 90 K C -1.176 175.404 176.600 -0.035 0.000 0.943 90 K CA -0.390 55.936 56.287 0.066 0.000 0.808 90 K CB 2.049 34.554 32.500 0.009 0.000 1.142 90 K HN 0.042 nan 8.250 nan 0.000 0.426 91 L N 4.426 125.561 121.223 -0.146 0.000 2.276 91 L HA 0.469 4.809 4.340 0.000 0.000 0.286 91 L C -0.633 176.076 176.870 -0.269 0.000 1.024 91 L CA -1.033 53.620 54.840 -0.312 0.000 0.826 91 L CB 1.174 42.890 42.059 -0.573 0.000 1.211 91 L HN 0.231 nan 8.230 nan 0.000 0.422 92 V N 1.866 121.642 119.914 -0.231 0.000 2.715 92 V HA 0.778 4.898 4.120 0.000 0.000 0.310 92 V C 0.013 175.985 176.094 -0.203 0.000 1.054 92 V CA -0.405 61.780 62.300 -0.191 0.000 0.928 92 V CB 2.004 33.747 31.823 -0.133 0.000 1.007 92 V HN 0.788 nan 8.190 nan 0.000 0.437 93 T N 1.481 115.937 114.554 -0.165 0.000 2.718 93 T HA 0.623 4.973 4.350 0.000 0.000 0.306 93 T C -1.377 173.279 174.700 -0.074 0.000 1.485 93 T CA -0.152 61.875 62.100 -0.121 0.000 0.997 93 T CB 2.186 70.969 68.868 -0.142 0.000 1.504 93 T HN 0.818 nan 8.240 nan 0.000 0.497 94 T N 2.115 116.662 114.554 -0.011 0.000 3.041 94 T HA 0.714 5.064 4.350 0.000 0.000 0.321 94 T C -1.795 172.968 174.700 0.105 0.000 1.184 94 T CA -0.569 61.501 62.100 -0.050 0.000 1.050 94 T CB 0.712 69.543 68.868 -0.063 0.000 1.159 94 T HN 0.640 nan 8.240 nan 0.000 0.469 95 F N -0.275 119.665 119.950 -0.018 0.000 2.665 95 F HA 0.610 5.137 4.527 0.000 0.000 0.308 95 F C 0.028 175.835 175.800 0.012 0.000 1.112 95 F CA -1.508 56.489 58.000 -0.006 0.000 0.972 95 F CB 1.103 40.100 39.000 -0.004 0.000 1.295 95 F HN 0.461 nan 8.300 nan 0.000 0.440 96 K N 2.855 123.379 120.400 0.207 0.000 3.264 96 K HA -0.330 3.990 4.320 0.000 0.000 0.267 96 K C 0.054 176.655 176.600 0.002 0.000 0.886 96 K CA 1.227 57.579 56.287 0.109 0.000 0.665 96 K CB -1.220 31.392 32.500 0.186 0.000 1.447 96 K HN 0.856 nan 8.250 nan 0.000 0.464 97 N N -1.302 117.375 118.700 -0.039 0.000 2.882 97 N HA -0.184 4.556 4.740 0.000 0.000 0.249 97 N C -0.728 174.715 175.510 -0.111 0.000 1.079 97 N CA 1.405 54.418 53.050 -0.063 0.000 0.800 97 N CB -0.687 37.777 38.487 -0.039 0.000 1.124 97 N HN 0.453 nan 8.380 nan 0.000 0.557 98 I N 0.933 121.364 120.570 -0.232 0.000 2.436 98 I HA 0.217 4.387 4.170 0.000 0.000 0.289 98 I C 0.268 176.163 176.117 -0.369 0.000 1.010 98 I CA -0.699 60.419 61.300 -0.303 0.000 1.098 98 I CB 1.906 39.616 38.000 -0.483 0.000 1.266 98 I HN -0.075 nan 8.210 nan 0.000 0.434 99 K N 5.189 125.460 120.400 -0.215 0.000 2.334 99 K HA 0.487 4.807 4.320 0.000 0.000 0.265 99 K C -0.655 175.838 176.600 -0.179 0.000 1.039 99 K CA -0.214 55.965 56.287 -0.179 0.000 0.920 99 K CB 1.373 33.807 32.500 -0.110 0.000 1.160 99 K HN 0.558 nan 8.250 nan 0.000 0.451 100 S N 3.111 118.695 115.700 -0.194 0.000 2.608 100 S HA 0.657 5.127 4.470 0.000 0.000 0.291 100 S C -1.128 173.380 174.600 -0.155 0.000 1.146 100 S CA -0.612 57.488 58.200 -0.166 0.000 1.043 100 S CB 1.056 64.182 63.200 -0.122 0.000 1.037 100 S HN 0.394 nan 8.310 nan 0.000 0.520 101 V N 3.677 123.495 119.914 -0.159 0.000 2.610 101 V HA 0.358 4.478 4.120 0.000 0.000 0.298 101 V C -0.690 175.312 176.094 -0.152 0.000 1.067 101 V CA -0.724 61.488 62.300 -0.147 0.000 0.894 101 V CB 1.915 33.671 31.823 -0.112 0.000 1.015 101 V HN 0.945 nan 8.190 nan 0.000 0.432 102 T N 4.384 118.839 114.554 -0.166 0.000 2.770 102 T HA 0.453 4.803 4.350 0.000 0.000 0.297 102 T C -0.394 174.282 174.700 -0.039 0.000 0.997 102 T CA -0.235 61.779 62.100 -0.144 0.000 0.949 102 T CB 1.133 69.868 68.868 -0.222 0.000 0.941 102 T HN 0.773 nan 8.240 nan 0.000 0.457 103 E N 3.707 123.898 120.200 -0.015 0.000 2.187 103 E HA 0.512 4.862 4.350 0.000 0.000 0.268 103 E C -1.129 175.488 176.600 0.028 0.000 0.896 103 E CA -0.725 55.696 56.400 0.035 0.000 0.766 103 E CB 1.190 30.885 29.700 -0.008 0.000 1.142 103 E HN 0.451 nan 8.360 nan 0.000 0.408 104 L N 4.597 125.839 121.223 0.031 0.000 2.309 104 L HA 0.495 4.835 4.340 0.000 0.000 0.282 104 L C -1.072 175.747 176.870 -0.084 0.000 1.036 104 L CA -0.596 54.191 54.840 -0.089 0.000 0.806 104 L CB 1.115 42.952 42.059 -0.369 0.000 1.220 104 L HN 0.648 nan 8.230 nan 0.000 0.429 105 N N 3.665 122.329 118.700 -0.060 0.000 2.607 105 N HA 0.297 5.037 4.740 0.000 0.000 0.271 105 N C 0.259 175.753 175.510 -0.027 0.000 1.142 105 N CA 0.502 53.529 53.050 -0.040 0.000 0.810 105 N CB 1.929 40.402 38.487 -0.024 0.000 1.306 105 N HN 0.976 nan 8.380 nan 0.000 0.536 106 G N 2.731 111.510 108.800 -0.036 0.000 2.601 106 G HA2 -0.331 3.629 3.960 0.000 0.000 0.306 106 G HA3 -0.331 3.629 3.960 0.000 0.000 0.306 106 G C 0.215 175.116 174.900 0.001 0.000 1.172 106 G CA 0.421 45.509 45.100 -0.019 0.000 0.966 106 G HN 0.495 nan 8.290 nan 0.000 0.542 107 D N 0.783 121.198 120.400 0.026 0.000 2.369 107 D HA 0.307 4.947 4.640 0.000 0.000 0.211 107 D C 0.702 177.080 176.300 0.130 0.000 1.077 107 D CA 0.045 54.088 54.000 0.071 0.000 0.842 107 D CB 0.441 41.263 40.800 0.036 0.000 0.947 107 D HN 0.434 nan 8.370 nan 0.000 0.509 108 I N 1.125 121.739 120.570 0.073 0.000 2.359 108 I HA 0.313 4.483 4.170 0.000 0.000 0.294 108 I C -0.857 175.265 176.117 0.008 0.000 0.987 108 I CA -0.643 60.693 61.300 0.060 0.000 1.225 108 I CB 1.514 39.527 38.000 0.022 0.000 1.366 108 I HN -0.289 nan 8.210 nan 0.000 0.466 109 I N 6.372 126.918 120.570 -0.040 0.000 2.460 109 I HA 0.366 4.536 4.170 0.000 0.000 0.298 109 I C -0.650 175.395 176.117 -0.120 0.000 0.989 109 I CA -0.153 61.050 61.300 -0.161 0.000 1.173 109 I CB 1.886 39.592 38.000 -0.491 0.000 1.338 109 I HN 0.506 nan 8.210 nan 0.000 0.456 110 T N 5.761 120.251 114.554 -0.107 0.000 2.985 110 T HA 0.231 4.581 4.350 0.000 0.000 0.315 110 T C -0.696 173.920 174.700 -0.140 0.000 1.001 110 T CA -0.544 61.490 62.100 -0.111 0.000 1.016 110 T CB 0.269 69.090 68.868 -0.079 0.000 0.993 110 T HN 0.484 nan 8.240 nan 0.000 0.454 111 N N 2.857 121.442 118.700 -0.191 0.000 2.437 111 N HA 0.277 5.017 4.740 0.000 0.000 0.259 111 N C -0.987 174.351 175.510 -0.287 0.000 0.983 111 N CA -0.189 52.721 53.050 -0.233 0.000 0.937 111 N CB 1.138 39.468 38.487 -0.262 0.000 1.122 111 N HN 0.359 nan 8.380 nan 0.000 0.499 112 T N 4.425 118.838 114.554 -0.235 0.000 2.779 112 T HA 0.395 4.745 4.350 0.000 0.000 0.280 112 T C 0.210 174.767 174.700 -0.238 0.000 0.987 112 T CA -0.432 61.528 62.100 -0.234 0.000 0.966 112 T CB 0.735 69.516 68.868 -0.145 0.000 0.933 112 T HN 0.420 nan 8.240 nan 0.000 0.442 113 M N 3.818 123.237 119.600 -0.302 0.000 2.046 113 M HA 0.280 4.760 4.480 0.000 0.000 0.309 113 M C -0.011 176.215 176.300 -0.125 0.000 0.935 113 M CA -0.724 54.413 55.300 -0.271 0.000 0.915 113 M CB 1.349 33.667 32.600 -0.470 0.000 1.474 113 M HN 0.671 nan 8.290 nan 0.000 0.415 114 T N 2.146 116.678 114.554 -0.036 0.000 2.749 114 T HA 0.539 4.889 4.350 0.000 0.000 0.287 114 T C -0.561 174.201 174.700 0.103 0.000 0.970 114 T CA -0.720 61.411 62.100 0.052 0.000 0.980 114 T CB 1.095 69.966 68.868 0.005 0.000 0.924 114 T HN 0.683 nan 8.240 nan 0.000 0.456 115 L N 4.537 125.881 121.223 0.202 0.000 2.366 115 L HA 0.554 4.894 4.340 0.000 0.000 0.266 115 L C 0.870 177.771 176.870 0.051 0.000 1.010 115 L CA 0.546 55.459 54.840 0.121 0.000 0.879 115 L CB 0.010 42.150 42.059 0.135 0.000 1.228 115 L HN 1.202 nan 8.230 nan 0.000 0.439 116 G N 4.483 113.293 108.800 0.017 0.000 2.588 116 G HA2 -0.342 3.618 3.960 0.000 0.000 0.273 116 G HA3 -0.342 3.618 3.960 0.000 0.000 0.273 116 G C 0.317 175.226 174.900 0.015 0.000 1.211 116 G CA 0.534 45.636 45.100 0.004 0.000 0.958 116 G HN 0.582 nan 8.290 nan 0.000 0.543 117 D N 0.964 121.375 120.400 0.018 0.000 2.398 117 D HA 0.340 4.980 4.640 0.000 0.000 0.210 117 D C 0.939 177.264 176.300 0.042 0.000 1.094 117 D CA -0.020 53.992 54.000 0.022 0.000 0.839 117 D CB 0.130 40.937 40.800 0.011 0.000 0.963 117 D HN 0.513 nan 8.370 nan 0.000 0.506 118 I N 0.784 121.395 120.570 0.068 0.000 2.365 118 I HA 0.230 4.400 4.170 0.000 0.000 0.291 118 I C -0.196 176.015 176.117 0.156 0.000 1.004 118 I CA -0.746 60.623 61.300 0.115 0.000 1.311 118 I CB 2.053 40.143 38.000 0.150 0.000 1.401 118 I HN -0.380 nan 8.210 nan 0.000 0.491 119 V N 7.277 127.273 119.914 0.137 0.000 2.304 119 V HA 0.199 4.319 4.120 0.000 0.000 0.278 119 V C -0.355 175.843 176.094 0.173 0.000 1.018 119 V CA -0.403 61.965 62.300 0.113 0.000 0.814 119 V CB 1.053 32.909 31.823 0.056 0.000 1.021 119 V HN 0.540 nan 8.190 nan 0.000 0.440 120 F N 6.246 126.142 119.950 -0.089 0.000 2.462 120 F HA 0.445 4.972 4.527 0.000 0.000 0.354 120 F C 0.522 176.216 175.800 -0.176 0.000 1.192 120 F CA -0.583 57.314 58.000 -0.171 0.000 1.173 120 F CB 0.188 38.828 39.000 -0.600 0.000 1.402 120 F HN 0.416 nan 8.300 nan 0.000 0.595 121 K N 5.716 126.084 120.400 -0.052 0.000 2.098 121 K HA 0.544 4.864 4.320 0.000 0.000 0.258 121 K C -0.995 175.442 176.600 -0.273 0.000 0.973 121 K CA -0.663 55.492 56.287 -0.220 0.000 0.898 121 K CB 1.087 33.536 32.500 -0.084 0.000 1.057 121 K HN 0.645 nan 8.250 nan 0.000 0.447 122 R N 4.686 124.997 120.500 -0.315 0.000 2.539 122 R HA 0.326 4.666 4.340 0.000 0.000 0.295 122 R C -0.810 175.399 176.300 -0.152 0.000 1.138 122 R CA -0.750 55.206 56.100 -0.240 0.000 0.936 122 R CB 0.809 30.889 30.300 -0.367 0.000 1.182 122 R HN 0.560 nan 8.270 nan 0.000 0.459 123 I N 1.539 122.059 120.570 -0.083 0.000 2.519 123 I HA 0.338 4.508 4.170 0.000 0.000 0.287 123 I C 0.536 176.634 176.117 -0.031 0.000 1.047 123 I CA 0.036 61.304 61.300 -0.054 0.000 1.381 123 I CB 1.431 39.416 38.000 -0.025 0.000 1.417 123 I HN 0.467 nan 8.210 nan 0.000 0.540 124 S N 4.519 120.212 115.700 -0.012 0.000 2.556 124 S HA 0.499 4.969 4.470 0.000 0.000 0.271 124 S C -0.633 174.042 174.600 0.125 0.000 1.135 124 S CA -0.825 57.404 58.200 0.048 0.000 0.858 124 S CB 3.104 66.330 63.200 0.043 0.000 1.114 124 S HN 0.564 nan 8.310 nan 0.000 0.468 125 K N 0.872 121.377 120.400 0.175 0.000 2.340 125 K HA 0.509 4.829 4.320 0.000 0.000 0.244 125 K C -0.718 176.010 176.600 0.213 0.000 0.973 125 K CA -0.849 55.552 56.287 0.189 0.000 0.828 125 K CB 1.582 34.131 32.500 0.083 0.000 1.226 125 K HN 0.531 nan 8.250 nan 0.000 0.437 126 R N 3.425 123.978 120.500 0.089 0.000 2.457 126 R HA 0.407 4.747 4.340 0.000 0.000 0.284 126 R C -0.106 176.111 176.300 -0.138 0.000 1.024 126 R CA -0.410 55.549 56.100 -0.236 0.000 1.025 126 R CB 0.569 30.668 30.300 -0.336 0.000 1.063 126 R HN 0.686 nan 8.270 nan 0.000 0.493 127 I N 0.000 120.464 120.570 -0.176 0.000 2.984 127 I HA 0.000 4.170 4.170 0.000 0.000 0.288 127 I CA 0.000 61.240 61.300 -0.099 0.000 1.566 127 I CB 0.000 37.962 38.000 -0.064 0.000 1.214 127 I HN 0.000 nan 8.210 nan 0.000 0.494