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 1sj5_1_B DATA FIRST_RESID 0 DATA SEQUENCE HMRKAWVKTL ALDRVSNTPV VILGIEGTNR VLPIWIGAAE GHALALAMEK DATA SEQUENCE MEFPRPLTHD LLLSVLESLE ARVDKVIIHS LKDNTFYATL VIRDLTYXXX DATA SEQUENCE XXEEAALIDI DSRPSDAIIL AVKTGAPIFV SDNLVEKHSI EL 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 0 H HA 0.000 nan 4.556 nan 0.000 0.296 0 H C 0.000 175.336 175.328 0.014 0.000 0.993 0 H CA 0.000 56.048 56.048 0.000 0.000 1.023 0 H CB 0.000 29.759 29.762 -0.005 0.000 1.292 1 M N 0.144 119.885 119.600 0.236 0.000 2.470 1 M HA 0.757 5.233 4.480 -0.007 0.000 0.285 1 M C -1.511 174.876 176.300 0.144 0.000 1.213 1 M CA -0.954 54.469 55.300 0.205 0.000 0.901 1 M CB 3.192 35.937 32.600 0.241 0.000 1.718 1 M HN -0.065 nan 8.290 nan 0.000 0.469 2 R N 2.037 122.668 120.500 0.219 0.000 2.540 2 R HA 0.535 4.871 4.340 -0.007 0.000 0.287 2 R C -0.628 175.911 176.300 0.398 0.000 0.980 2 R CA -0.850 55.398 56.100 0.247 0.000 0.966 2 R CB 1.957 32.363 30.300 0.176 0.000 1.106 2 R HN 0.777 nan 8.270 nan 0.000 0.480 3 K N 0.714 121.351 120.400 0.396 0.000 2.336 3 K HA 0.330 4.646 4.320 -0.007 0.000 0.262 3 K C -0.527 176.151 176.600 0.130 0.000 0.992 3 K CA 0.185 56.586 56.287 0.190 0.000 0.927 3 K CB 0.638 33.191 32.500 0.087 0.000 0.956 3 K HN 0.748 nan 8.250 nan 0.000 0.495 4 A N 1.916 124.760 122.820 0.040 0.000 2.602 4 A HA 0.679 4.995 4.320 -0.007 0.000 0.290 4 A C -2.128 175.599 177.584 0.238 0.000 1.114 4 A CA -0.708 51.412 52.037 0.138 0.000 0.683 4 A CB 0.717 19.716 19.000 -0.002 0.000 1.281 4 A HN 0.932 nan 8.150 nan 0.000 0.416 5 W N -0.878 120.354 121.300 -0.113 0.000 3.005 5 W HA 0.625 5.282 4.660 -0.005 0.000 0.343 5 W C -2.110 174.347 176.519 -0.103 0.000 1.243 5 W CA -1.000 56.277 57.345 -0.114 0.000 1.186 5 W CB 0.641 30.040 29.460 -0.102 0.000 1.453 5 W HN 0.550 nan 8.180 nan 0.000 0.575 6 V N 3.421 123.264 119.914 -0.119 0.000 2.353 6 V HA 0.149 4.265 4.120 -0.007 0.000 0.264 6 V C 1.052 176.997 176.094 -0.248 0.000 1.049 6 V CA -0.330 61.828 62.300 -0.235 0.000 0.896 6 V CB 0.617 32.377 31.823 -0.104 0.000 1.025 6 V HN 0.819 nan 8.190 nan 0.000 0.475 7 K N 2.831 122.935 120.400 -0.494 0.000 2.031 7 K HA 0.020 4.336 4.320 -0.007 0.000 0.205 7 K C 0.662 177.195 176.600 -0.113 0.000 1.049 7 K CA 1.525 57.641 56.287 -0.286 0.000 0.939 7 K CB 0.303 32.555 32.500 -0.414 0.000 0.717 7 K HN 0.887 nan 8.250 nan 0.000 0.438 8 T N -1.713 112.745 114.554 -0.161 0.000 2.840 8 T HA 0.326 4.672 4.350 -0.007 0.000 0.317 8 T C -1.518 173.093 174.700 -0.149 0.000 1.401 8 T CA -0.975 61.053 62.100 -0.120 0.000 1.028 8 T CB 1.477 70.284 68.868 -0.100 0.000 1.317 8 T HN -0.068 nan 8.240 nan 0.000 0.495 9 L N 2.241 123.390 121.223 -0.122 0.000 2.371 9 L HA 0.806 5.142 4.340 -0.007 0.000 0.262 9 L C 0.165 176.963 176.870 -0.119 0.000 1.054 9 L CA -0.774 53.988 54.840 -0.130 0.000 0.924 9 L CB -0.434 41.562 42.059 -0.105 0.000 1.295 9 L HN 1.095 nan 8.230 nan 0.000 0.441 10 A N 3.382 126.112 122.820 -0.151 0.000 2.264 10 A HA 0.679 4.995 4.320 -0.007 0.000 0.304 10 A C -0.729 176.779 177.584 -0.127 0.000 1.100 10 A CA -0.567 51.393 52.037 -0.129 0.000 0.839 10 A CB 0.710 19.627 19.000 -0.139 0.000 1.121 10 A HN 0.515 nan 8.150 nan 0.000 0.496 11 L N 0.828 122.002 121.223 -0.081 0.000 2.379 11 L HA 0.395 4.731 4.340 -0.007 0.000 0.269 11 L C -0.329 176.515 176.870 -0.044 0.000 1.084 11 L CA -0.094 54.715 54.840 -0.051 0.000 0.802 11 L CB 1.348 43.397 42.059 -0.017 0.000 1.175 11 L HN 0.728 nan 8.230 nan 0.000 0.448 12 D N 2.798 123.196 120.400 -0.002 0.000 2.473 12 D HA 0.171 4.807 4.640 -0.007 0.000 0.226 12 D C 0.871 177.220 176.300 0.081 0.000 1.089 12 D CA -0.388 53.652 54.000 0.067 0.000 0.883 12 D CB 0.708 41.633 40.800 0.209 0.000 1.029 12 D HN 0.569 nan 8.370 nan 0.000 0.517 13 R N 1.853 122.385 120.500 0.054 0.000 2.323 13 R HA 0.045 4.381 4.340 -0.007 0.000 0.198 13 R C 0.914 177.243 176.300 0.049 0.000 0.988 13 R CA -0.043 56.083 56.100 0.043 0.000 1.041 13 R CB -0.039 30.277 30.300 0.026 0.000 0.926 13 R HN 0.150 nan 8.270 nan 0.000 0.476 14 V N 1.133 121.088 119.914 0.067 0.000 2.256 14 V HA -0.171 3.945 4.120 -0.007 0.000 0.240 14 V C 2.229 178.360 176.094 0.062 0.000 1.036 14 V CA 2.215 64.552 62.300 0.061 0.000 1.008 14 V CB 0.083 31.947 31.823 0.069 0.000 0.648 14 V HN 0.557 nan 8.190 nan 0.000 0.453 15 S N -0.423 115.332 115.700 0.091 0.000 2.631 15 S HA -0.019 4.447 4.470 -0.007 0.000 0.217 15 S C 1.086 175.737 174.600 0.085 0.000 0.958 15 S CA 0.353 58.604 58.200 0.084 0.000 0.920 15 S CB -0.686 62.577 63.200 0.104 0.000 0.776 15 S HN 0.637 nan 8.310 nan 0.000 0.517 16 N N 0.710 119.455 118.700 0.076 0.000 2.708 16 N HA -0.138 4.598 4.740 -0.007 0.000 0.249 16 N C -0.878 174.673 175.510 0.068 0.000 1.097 16 N CA 1.285 54.371 53.050 0.059 0.000 0.710 16 N CB -1.698 36.815 38.487 0.043 0.000 1.032 16 N HN 0.532 nan 8.380 nan 0.000 0.551 17 T N 0.398 115.011 114.554 0.098 0.000 2.876 17 T HA 0.492 4.838 4.350 -0.007 0.000 0.289 17 T C -2.652 172.075 174.700 0.046 0.000 1.014 17 T CA -1.233 60.931 62.100 0.106 0.000 0.986 17 T CB 2.083 71.062 68.868 0.185 0.000 1.021 17 T HN -0.141 nan 8.240 nan 0.000 0.458 18 P HA 0.236 nan 4.420 nan 0.000 0.268 18 P C -1.216 175.948 177.300 -0.227 0.000 1.205 18 P CA -0.276 62.773 63.100 -0.085 0.000 0.771 18 P CB 0.407 32.080 31.700 -0.045 0.000 0.858 19 V N 3.249 122.941 119.914 -0.370 0.000 2.487 19 V HA 0.297 4.413 4.120 -0.007 0.000 0.298 19 V C 0.080 175.940 176.094 -0.390 0.000 1.028 19 V CA -0.997 60.948 62.300 -0.591 0.000 0.860 19 V CB 1.854 33.088 31.823 -0.983 0.000 0.991 19 V HN 0.190 nan 8.190 nan 0.000 0.427 20 V N 5.364 125.076 119.914 -0.337 0.000 2.555 20 V HA 0.316 4.432 4.120 -0.007 0.000 0.286 20 V C 0.207 176.104 176.094 -0.330 0.000 1.044 20 V CA -0.128 62.004 62.300 -0.281 0.000 1.026 20 V CB 1.127 32.809 31.823 -0.236 0.000 0.981 20 V HN 0.657 nan 8.190 nan 0.000 0.480 21 I N 6.255 126.643 120.570 -0.305 0.000 2.388 21 I HA 0.313 4.479 4.170 -0.007 0.000 0.281 21 I C -0.149 175.744 176.117 -0.373 0.000 1.046 21 I CA -0.141 60.970 61.300 -0.314 0.000 1.187 21 I CB 1.239 39.075 38.000 -0.272 0.000 1.351 21 I HN 0.444 nan 8.210 nan 0.000 0.472 22 L N 5.575 126.569 121.223 -0.380 0.000 2.315 22 L HA 0.332 4.668 4.340 -0.007 0.000 0.283 22 L C 1.194 177.692 176.870 -0.620 0.000 1.089 22 L CA -0.261 54.302 54.840 -0.462 0.000 0.833 22 L CB 0.953 42.817 42.059 -0.324 0.000 1.170 22 L HN 0.567 nan 8.230 nan 0.000 0.442 23 G N 4.759 112.846 108.800 -1.189 0.000 2.636 23 G HA2 0.352 4.308 3.960 -0.007 0.000 0.246 23 G HA3 0.352 4.308 3.960 -0.007 0.000 0.246 23 G C -0.171 174.284 174.900 -0.742 0.000 1.216 23 G CA -0.488 43.669 45.100 -1.572 0.000 0.854 23 G HN 0.444 nan 8.290 nan 0.000 0.572 24 I N 0.898 121.349 120.570 -0.198 0.000 2.466 24 I HA 0.215 4.381 4.170 -0.007 0.000 0.279 24 I C 0.298 176.630 176.117 0.359 0.000 1.033 24 I CA -0.797 60.587 61.300 0.139 0.000 1.123 24 I CB 1.080 39.115 38.000 0.057 0.000 1.237 24 I HN 0.614 nan 8.210 nan 0.000 0.460 25 E N 4.131 124.600 120.200 0.450 0.000 2.652 25 E HA 0.149 4.496 4.350 -0.007 0.000 0.255 25 E C 1.143 177.838 176.600 0.159 0.000 0.952 25 E CA 1.198 57.755 56.400 0.262 0.000 0.947 25 E CB 0.360 30.140 29.700 0.133 0.000 0.912 25 E HN 0.913 nan 8.360 nan 0.000 0.489 26 G N 3.017 111.884 108.800 0.112 0.000 2.225 26 G HA2 -0.264 3.692 3.960 -0.007 0.000 0.264 26 G HA3 -0.264 3.692 3.960 -0.007 0.000 0.264 26 G C 0.102 175.054 174.900 0.086 0.000 1.060 26 G CA 0.536 45.684 45.100 0.079 0.000 0.833 26 G HN 0.829 nan 8.290 nan 0.000 0.498 27 T N -4.167 110.452 114.554 0.108 0.000 2.731 27 T HA 0.630 4.976 4.350 -0.007 0.000 0.300 27 T C 0.295 175.048 174.700 0.090 0.000 1.283 27 T CA -0.009 62.143 62.100 0.087 0.000 1.005 27 T CB 1.459 70.376 68.868 0.081 0.000 1.420 27 T HN -0.050 nan 8.240 nan 0.000 0.503 28 N N -0.290 118.448 118.700 0.064 0.000 2.184 28 N HA 0.260 4.996 4.740 -0.007 0.000 0.206 28 N C -0.174 175.358 175.510 0.036 0.000 1.151 28 N CA -0.150 52.933 53.050 0.055 0.000 0.878 28 N CB 0.447 38.960 38.487 0.042 0.000 1.014 28 N HN 0.522 nan 8.380 nan 0.000 0.512 29 R N 0.182 120.700 120.500 0.029 0.000 2.732 29 R HA 0.700 5.037 4.340 -0.007 0.000 0.278 29 R C -0.194 176.089 176.300 -0.030 0.000 0.976 29 R CA -0.955 55.149 56.100 0.008 0.000 0.963 29 R CB 2.019 32.333 30.300 0.022 0.000 1.150 29 R HN -0.171 nan 8.270 nan 0.000 0.478 30 V N -0.794 119.087 119.914 -0.056 0.000 3.046 30 V HA 0.680 4.796 4.120 -0.007 0.000 0.316 30 V C -0.974 175.071 176.094 -0.082 0.000 1.104 30 V CA -1.198 61.028 62.300 -0.123 0.000 1.006 30 V CB 1.895 33.608 31.823 -0.183 0.000 1.058 30 V HN 0.621 nan 8.190 nan 0.000 0.440 31 L N 3.951 125.098 121.223 -0.126 0.000 2.343 31 L HA 0.774 5.110 4.340 -0.007 0.000 0.278 31 L C -2.668 174.102 176.870 -0.166 0.000 0.996 31 L CA -1.739 53.049 54.840 -0.086 0.000 0.831 31 L CB 2.086 44.100 42.059 -0.076 0.000 1.232 31 L HN 0.661 nan 8.230 nan 0.000 0.413 32 P HA 0.382 nan 4.420 nan 0.000 0.292 32 P C -1.101 176.097 177.300 -0.170 0.000 1.287 32 P CA -0.104 62.857 63.100 -0.231 0.000 0.800 32 P CB 1.260 32.821 31.700 -0.232 0.000 0.945 33 I N 3.076 123.460 120.570 -0.309 0.000 2.439 33 I HA 0.339 4.505 4.170 -0.007 0.000 0.285 33 I C 0.244 176.313 176.117 -0.081 0.000 1.021 33 I CA -0.737 60.456 61.300 -0.179 0.000 1.091 33 I CB 1.805 39.560 38.000 -0.410 0.000 1.242 33 I HN 0.205 nan 8.210 nan 0.000 0.439 34 W N 7.506 128.801 121.300 -0.008 0.000 2.272 34 W HA 0.535 5.186 4.660 -0.014 0.000 0.318 34 W C -0.077 176.442 176.519 -0.000 0.000 1.255 34 W CA -0.317 57.028 57.345 0.001 0.000 1.200 34 W CB 1.355 30.831 29.460 0.026 0.000 1.170 34 W HN 0.382 nan 8.180 nan 0.000 0.549 35 I N -0.039 120.610 120.570 0.131 0.000 2.969 35 I HA 0.785 4.951 4.170 -0.007 0.000 0.307 35 I C 0.375 176.544 176.117 0.086 0.000 1.149 35 I CA -1.150 60.201 61.300 0.084 0.000 1.008 35 I CB 1.335 39.345 38.000 0.016 0.000 1.232 35 I HN 0.355 nan 8.210 nan 0.000 0.435 36 G N 1.054 109.898 108.800 0.073 0.000 2.634 36 G HA2 0.434 4.390 3.960 -0.007 0.000 0.255 36 G HA3 0.434 4.390 3.960 -0.007 0.000 0.255 36 G C 0.793 175.727 174.900 0.057 0.000 1.205 36 G CA -0.133 45.007 45.100 0.066 0.000 0.884 36 G HN 1.029 nan 8.290 nan 0.000 0.549 37 A N 0.570 123.422 122.820 0.054 0.000 1.930 37 A HA 0.176 4.493 4.320 -0.007 0.000 0.217 37 A C 2.743 180.369 177.584 0.071 0.000 1.175 37 A CA 2.319 54.390 52.037 0.057 0.000 0.627 37 A CB -0.792 18.235 19.000 0.046 0.000 0.815 37 A HN 1.307 nan 8.150 nan 0.000 0.443 38 A N -0.198 122.653 122.820 0.052 0.000 1.940 38 A HA -0.176 4.140 4.320 -0.007 0.000 0.219 38 A C 1.883 179.528 177.584 0.102 0.000 1.176 38 A CA 2.061 54.130 52.037 0.054 0.000 0.631 38 A CB -0.424 18.595 19.000 0.032 0.000 0.814 38 A HN 0.522 nan 8.150 nan 0.000 0.446 39 E N -0.649 119.603 120.200 0.086 0.000 2.158 39 E HA 0.051 4.397 4.350 -0.007 0.000 0.191 39 E C 2.061 178.702 176.600 0.068 0.000 0.982 39 E CA 0.873 57.326 56.400 0.089 0.000 0.823 39 E CB -0.468 29.271 29.700 0.064 0.000 0.766 39 E HN 0.536 nan 8.360 nan 0.000 0.468 40 G N -0.726 108.109 108.800 0.059 0.000 2.534 40 G HA2 -0.270 3.686 3.960 -0.007 0.000 0.217 40 G HA3 -0.270 3.686 3.960 -0.007 0.000 0.217 40 G C 1.383 176.313 174.900 0.050 0.000 1.128 40 G CA 0.873 45.988 45.100 0.026 0.000 0.784 40 G HN 0.340 nan 8.290 nan 0.000 0.542 41 H N 0.196 119.276 119.070 0.016 0.000 2.431 41 H HA 0.353 4.911 4.556 0.004 0.000 0.295 41 H C 2.668 178.026 175.328 0.050 0.000 1.038 41 H CA 1.200 57.267 56.048 0.031 0.000 1.360 41 H CB 0.065 29.848 29.762 0.035 0.000 1.433 41 H HN 0.218 nan 8.280 nan 0.000 0.536 42 A N 0.866 123.812 122.820 0.209 0.000 1.892 42 A HA -0.185 4.131 4.320 -0.007 0.000 0.218 42 A C 2.292 179.894 177.584 0.029 0.000 1.188 42 A CA 1.862 53.997 52.037 0.163 0.000 0.631 42 A CB -0.936 18.188 19.000 0.206 0.000 0.822 42 A HN 0.493 nan 8.150 nan 0.000 0.447 43 L N -0.505 120.706 121.223 -0.019 0.000 2.044 43 L HA 0.062 4.398 4.340 -0.007 0.000 0.205 43 L C 2.718 179.538 176.870 -0.084 0.000 1.075 43 L CA 2.152 56.948 54.840 -0.074 0.000 0.747 43 L CB -0.958 41.052 42.059 -0.082 0.000 0.903 43 L HN 0.348 nan 8.230 nan 0.000 0.435 44 A N -0.291 122.470 122.820 -0.097 0.000 1.927 44 A HA -0.263 4.054 4.320 -0.007 0.000 0.220 44 A C 2.302 179.808 177.584 -0.130 0.000 1.185 44 A CA 2.433 54.393 52.037 -0.127 0.000 0.639 44 A CB -1.121 17.776 19.000 -0.172 0.000 0.820 44 A HN 0.539 nan 8.150 nan 0.000 0.451 45 L N -1.360 119.788 121.223 -0.125 0.000 2.141 45 L HA -0.146 4.190 4.340 -0.007 0.000 0.209 45 L C 3.052 179.868 176.870 -0.090 0.000 1.094 45 L CA 0.892 55.682 54.840 -0.083 0.000 0.763 45 L CB -0.422 41.664 42.059 0.046 0.000 0.908 45 L HN 0.464 nan 8.230 nan 0.000 0.437 46 A N -0.382 122.395 122.820 -0.071 0.000 1.872 46 A HA -0.174 4.142 4.320 -0.007 0.000 0.214 46 A C 2.283 179.820 177.584 -0.078 0.000 1.187 46 A CA 1.304 53.297 52.037 -0.074 0.000 0.614 46 A CB -0.364 18.589 19.000 -0.079 0.000 0.826 46 A HN 0.275 nan 8.150 nan 0.000 0.442 47 M N -0.725 118.829 119.600 -0.077 0.000 2.086 47 M HA -0.140 4.336 4.480 -0.007 0.000 0.261 47 M C 1.988 178.248 176.300 -0.067 0.000 1.067 47 M CA 1.321 56.581 55.300 -0.066 0.000 1.116 47 M CB -0.385 32.175 32.600 -0.065 0.000 1.348 47 M HN 0.313 nan 8.290 nan 0.000 0.407 48 E N 0.736 120.888 120.200 -0.080 0.000 2.219 48 E HA -0.188 4.158 4.350 -0.007 0.000 0.198 48 E C 0.498 177.042 176.600 -0.094 0.000 0.998 48 E CA 0.779 57.129 56.400 -0.083 0.000 0.818 48 E CB -0.292 29.351 29.700 -0.096 0.000 0.741 48 E HN 0.371 nan 8.360 nan 0.000 0.477 49 K N 0.255 120.594 120.400 -0.103 0.000 3.939 49 K HA -0.207 4.109 4.320 -0.007 0.000 0.281 49 K C -0.454 176.070 176.600 -0.127 0.000 0.981 49 K CA 0.623 56.850 56.287 -0.100 0.000 0.833 49 K CB -1.419 31.038 32.500 -0.073 0.000 1.501 49 K HN 0.232 nan 8.250 nan 0.000 0.445 50 M N -1.050 118.435 119.600 -0.192 0.000 2.716 50 M HA 0.571 5.047 4.480 -0.007 0.000 0.278 50 M C -1.054 175.033 176.300 -0.354 0.000 1.281 50 M CA -1.124 54.029 55.300 -0.245 0.000 0.814 50 M CB 1.624 34.065 32.600 -0.265 0.000 1.719 50 M HN -0.096 nan 8.290 nan 0.000 0.457 51 E N 1.444 121.456 120.200 -0.314 0.000 2.289 51 E HA 0.547 4.893 4.350 -0.007 0.000 0.278 51 E C -1.550 174.793 176.600 -0.429 0.000 1.032 51 E CA 0.131 56.370 56.400 -0.270 0.000 0.854 51 E CB 0.539 30.175 29.700 -0.105 0.000 1.046 51 E HN 0.491 nan 8.360 nan 0.000 0.409 52 F N 1.982 121.940 119.950 0.014 0.000 2.579 52 F HA 0.363 4.887 4.527 -0.004 0.000 0.324 52 F C -1.131 174.677 175.800 0.014 0.000 1.058 52 F CA -2.370 55.640 58.000 0.016 0.000 0.944 52 F CB 0.439 39.453 39.000 0.023 0.000 1.245 52 F HN 0.237 nan 8.300 nan 0.000 0.477 53 P HA 0.047 nan 4.420 nan 0.000 0.225 53 P C -0.121 177.240 177.300 0.102 0.000 1.156 53 P CA 0.897 64.068 63.100 0.119 0.000 0.787 53 P CB 0.353 32.105 31.700 0.087 0.000 0.802 54 R N 0.684 121.260 120.500 0.126 0.000 2.589 54 R HA 0.420 4.756 4.340 -0.007 0.000 0.293 54 R C -2.551 173.816 176.300 0.111 0.000 0.963 54 R CA -2.499 53.653 56.100 0.086 0.000 0.905 54 R CB -0.139 30.189 30.300 0.046 0.000 1.144 54 R HN 0.034 nan 8.270 nan 0.000 0.459 55 P HA 0.190 nan 4.420 nan 0.000 0.276 55 P C 0.002 177.349 177.300 0.078 0.000 1.253 55 P CA -0.170 62.979 63.100 0.081 0.000 0.766 55 P CB 0.656 32.388 31.700 0.053 0.000 0.845 56 L N 2.418 123.710 121.223 0.114 0.000 2.476 56 L HA 0.063 4.399 4.340 -0.007 0.000 0.255 56 L C 2.093 178.992 176.870 0.048 0.000 1.218 56 L CA -0.159 54.740 54.840 0.098 0.000 0.819 56 L CB -0.332 41.831 42.059 0.172 0.000 1.119 56 L HN 0.359 nan 8.230 nan 0.000 0.485 57 T N -1.383 113.163 114.554 -0.014 0.000 2.665 57 T HA -0.230 4.116 4.350 -0.007 0.000 0.268 57 T C 1.709 176.327 174.700 -0.137 0.000 1.035 57 T CA 1.964 63.994 62.100 -0.117 0.000 1.151 57 T CB -0.383 68.357 68.868 -0.214 0.000 0.862 57 T HN 0.556 nan 8.240 nan 0.000 0.438 58 H N 0.747 119.841 119.070 0.040 0.000 2.428 58 H HA 0.014 4.564 4.556 -0.009 0.000 0.296 58 H C 2.224 177.571 175.328 0.031 0.000 1.062 58 H CA 1.116 57.184 56.048 0.032 0.000 1.350 58 H CB -0.020 29.760 29.762 0.031 0.000 1.403 58 H HN 0.310 nan 8.280 nan 0.000 0.533 59 D N 0.410 120.895 120.400 0.142 0.000 2.178 59 D HA -0.127 4.509 4.640 -0.007 0.000 0.201 59 D C 2.110 178.446 176.300 0.059 0.000 0.980 59 D CA 0.525 54.579 54.000 0.089 0.000 0.842 59 D CB -0.130 40.720 40.800 0.083 0.000 0.948 59 D HN 0.214 nan 8.370 nan 0.000 0.472 60 L N 1.184 122.432 121.223 0.041 0.000 1.994 60 L HA -0.106 4.230 4.340 -0.007 0.000 0.208 60 L C 2.309 179.194 176.870 0.024 0.000 1.071 60 L CA 1.326 56.179 54.840 0.022 0.000 0.745 60 L CB -0.838 41.221 42.059 -0.001 0.000 0.892 60 L HN 0.005 nan 8.230 nan 0.000 0.431 61 L N -1.380 119.859 121.223 0.026 0.000 2.042 61 L HA -0.238 4.098 4.340 -0.007 0.000 0.210 61 L C 2.387 179.284 176.870 0.046 0.000 1.076 61 L CA 1.520 56.380 54.840 0.034 0.000 0.749 61 L CB -0.202 41.886 42.059 0.048 0.000 0.893 61 L HN 0.306 nan 8.230 nan 0.000 0.432 62 L N -1.245 120.012 121.223 0.057 0.000 2.093 62 L HA -0.185 4.151 4.340 -0.007 0.000 0.208 62 L C 2.600 179.492 176.870 0.038 0.000 1.085 62 L CA 1.142 56.012 54.840 0.049 0.000 0.755 62 L CB -0.557 41.532 42.059 0.051 0.000 0.904 62 L HN 0.192 nan 8.230 nan 0.000 0.435 63 S N -0.665 115.056 115.700 0.035 0.000 2.399 63 S HA -0.132 4.334 4.470 -0.007 0.000 0.231 63 S C 2.006 176.621 174.600 0.025 0.000 1.022 63 S CA 0.799 59.016 58.200 0.029 0.000 0.983 63 S CB -0.048 63.168 63.200 0.027 0.000 0.803 63 S HN 0.151 nan 8.310 nan 0.000 0.480 64 V N 1.834 121.763 119.914 0.026 0.000 2.307 64 V HA -0.137 3.979 4.120 -0.007 0.000 0.245 64 V C 2.106 178.216 176.094 0.026 0.000 1.045 64 V CA 1.532 63.846 62.300 0.024 0.000 1.024 64 V CB -0.476 31.361 31.823 0.022 0.000 0.651 64 V HN 0.434 nan 8.190 nan 0.000 0.449 65 L N -0.430 120.812 121.223 0.031 0.000 2.043 65 L HA -0.269 4.067 4.340 -0.007 0.000 0.212 65 L C 2.504 179.392 176.870 0.030 0.000 1.075 65 L CA 2.038 56.897 54.840 0.033 0.000 0.752 65 L CB -0.577 41.505 42.059 0.037 0.000 0.891 65 L HN 0.423 nan 8.230 nan 0.000 0.432 66 E N 0.005 120.222 120.200 0.028 0.000 2.021 66 E HA -0.267 4.079 4.350 -0.007 0.000 0.200 66 E C 2.253 178.868 176.600 0.024 0.000 1.015 66 E CA 2.002 58.417 56.400 0.026 0.000 0.824 66 E CB -0.017 29.697 29.700 0.023 0.000 0.762 66 E HN 0.539 nan 8.360 nan 0.000 0.454 67 S N 0.300 116.013 115.700 0.022 0.000 2.419 67 S HA -0.124 4.342 4.470 -0.007 0.000 0.235 67 S C 1.591 176.204 174.600 0.021 0.000 1.019 67 S CA 0.803 59.015 58.200 0.020 0.000 0.982 67 S CB -0.224 62.987 63.200 0.018 0.000 0.789 67 S HN 0.238 nan 8.310 nan 0.000 0.490 68 L N 1.200 122.437 121.223 0.024 0.000 2.851 68 L HA 0.339 4.675 4.340 -0.007 0.000 0.237 68 L C -0.109 176.778 176.870 0.029 0.000 1.257 68 L CA -0.235 54.620 54.840 0.025 0.000 1.061 68 L CB -0.876 41.198 42.059 0.025 0.000 1.372 68 L HN 0.233 nan 8.230 nan 0.000 0.493 69 E N 1.230 121.448 120.200 0.029 0.000 2.272 69 E HA -0.182 4.164 4.350 -0.007 0.000 0.160 69 E C -0.147 176.479 176.600 0.042 0.000 1.627 69 E CA 0.376 56.797 56.400 0.035 0.000 0.641 69 E CB -0.411 29.310 29.700 0.034 0.000 1.060 69 E HN 0.582 nan 8.360 nan 0.000 0.324 70 A N 2.258 125.102 122.820 0.040 0.000 2.608 70 A HA 0.841 5.157 4.320 -0.007 0.000 0.292 70 A C -0.757 176.852 177.584 0.041 0.000 1.066 70 A CA -0.392 51.671 52.037 0.043 0.000 0.676 70 A CB 1.821 20.844 19.000 0.039 0.000 1.277 70 A HN 0.331 nan 8.150 nan 0.000 0.413 71 R N -0.019 120.506 120.500 0.043 0.000 2.712 71 R HA 0.604 4.940 4.340 -0.007 0.000 0.272 71 R C -1.875 174.450 176.300 0.042 0.000 1.032 71 R CA -0.695 55.429 56.100 0.041 0.000 0.874 71 R CB 0.808 31.132 30.300 0.039 0.000 1.256 71 R HN 0.648 nan 8.270 nan 0.000 0.468 72 V N 2.442 122.380 119.914 0.040 0.000 2.479 72 V HA 0.004 4.120 4.120 -0.007 0.000 0.281 72 V C 0.779 176.900 176.094 0.045 0.000 1.031 72 V CA 0.602 62.928 62.300 0.043 0.000 1.038 72 V CB 0.880 32.724 31.823 0.036 0.000 0.981 72 V HN 0.916 nan 8.190 nan 0.000 0.478 73 D N 3.372 123.805 120.400 0.055 0.000 2.259 73 D HA 0.113 4.749 4.640 -0.007 0.000 0.216 73 D C 0.728 177.083 176.300 0.091 0.000 0.961 73 D CA 0.970 55.009 54.000 0.065 0.000 0.878 73 D CB 0.462 41.299 40.800 0.061 0.000 1.009 73 D HN 0.796 nan 8.370 nan 0.000 0.490 74 K N -2.513 117.951 120.400 0.107 0.000 2.755 74 K HA 0.542 4.858 4.320 -0.007 0.000 0.294 74 K C -1.891 174.794 176.600 0.142 0.000 1.060 74 K CA -1.050 55.331 56.287 0.157 0.000 0.845 74 K CB 1.504 34.198 32.500 0.323 0.000 1.539 74 K HN -0.212 nan 8.250 nan 0.000 0.379 75 V N 1.030 121.050 119.914 0.176 0.000 2.777 75 V HA 0.518 4.634 4.120 -0.007 0.000 0.306 75 V C -1.397 174.798 176.094 0.168 0.000 1.112 75 V CA -0.566 61.805 62.300 0.118 0.000 0.917 75 V CB 1.729 33.576 31.823 0.039 0.000 1.018 75 V HN 0.666 nan 8.190 nan 0.000 0.426 76 I N 5.092 125.737 120.570 0.126 0.000 2.582 76 I HA 0.514 4.680 4.170 -0.007 0.000 0.292 76 I C -0.691 175.423 176.117 -0.005 0.000 1.066 76 I CA -0.473 60.910 61.300 0.140 0.000 1.053 76 I CB 2.428 40.542 38.000 0.192 0.000 1.241 76 I HN 0.447 nan 8.210 nan 0.000 0.421 77 I N 5.882 126.455 120.570 0.006 0.000 2.268 77 I HA 0.119 4.285 4.170 -0.007 0.000 0.290 77 I C 0.766 176.891 176.117 0.013 0.000 1.125 77 I CA -0.231 61.038 61.300 -0.051 0.000 1.236 77 I CB -0.000 37.994 38.000 -0.011 0.000 1.469 77 I HN 0.681 nan 8.210 nan 0.000 0.512 78 H N 1.501 120.687 119.070 0.193 0.000 2.415 78 H HA 0.257 4.809 4.556 -0.006 0.000 0.297 78 H C 0.269 175.690 175.328 0.154 0.000 1.048 78 H CA -0.097 56.039 56.048 0.147 0.000 1.365 78 H CB -0.059 29.760 29.762 0.094 0.000 1.421 78 H HN 0.366 nan 8.280 nan 0.000 0.533 79 S N -0.092 115.864 115.700 0.427 0.000 2.618 79 S HA 0.541 5.007 4.470 -0.007 0.000 0.277 79 S C -1.424 173.328 174.600 0.253 0.000 1.138 79 S CA -0.935 57.448 58.200 0.305 0.000 0.844 79 S CB 2.517 65.843 63.200 0.210 0.000 1.127 79 S HN 0.263 nan 8.310 nan 0.000 0.474 80 L N 1.141 122.402 121.223 0.064 0.000 2.568 80 L HA 0.705 5.041 4.340 -0.007 0.000 0.262 80 L C -0.664 176.152 176.870 -0.089 0.000 0.980 80 L CA -0.020 54.741 54.840 -0.131 0.000 0.882 80 L CB 0.558 42.295 42.059 -0.538 0.000 1.198 80 L HN 0.788 nan 8.230 nan 0.000 0.425 81 K N 2.391 122.774 120.400 -0.029 0.000 2.244 81 K HA 0.622 4.938 4.320 -0.007 0.000 0.260 81 K C -0.193 176.416 176.600 0.015 0.000 0.951 81 K CA -0.103 56.164 56.287 -0.034 0.000 0.826 81 K CB 0.740 33.188 32.500 -0.088 0.000 1.108 81 K HN 0.670 nan 8.250 nan 0.000 0.433 82 D N 2.364 122.744 120.400 -0.033 0.000 3.205 82 D HA -0.197 4.439 4.640 -0.007 0.000 0.227 82 D C -0.247 176.006 176.300 -0.078 0.000 1.171 82 D CA 1.346 55.319 54.000 -0.044 0.000 0.929 82 D CB -1.240 39.554 40.800 -0.011 0.000 0.900 82 D HN 0.973 nan 8.370 nan 0.000 0.404 83 N N -0.519 118.088 118.700 -0.154 0.000 2.677 83 N HA -0.243 4.493 4.740 -0.007 0.000 0.249 83 N C -0.673 174.745 175.510 -0.153 0.000 1.073 83 N CA 1.256 54.192 53.050 -0.191 0.000 0.737 83 N CB -0.356 38.042 38.487 -0.149 0.000 0.999 83 N HN 0.300 nan 8.380 nan 0.000 0.543 84 T N 0.374 114.822 114.554 -0.177 0.000 2.991 84 T HA 0.415 4.761 4.350 -0.007 0.000 0.303 84 T C -0.675 173.944 174.700 -0.134 0.000 1.015 84 T CA -0.481 61.556 62.100 -0.105 0.000 1.007 84 T CB 0.863 69.692 68.868 -0.065 0.000 1.034 84 T HN 0.030 nan 8.240 nan 0.000 0.446 85 F N 2.418 122.350 119.950 -0.030 0.000 2.379 85 F HA 0.588 5.110 4.527 -0.009 0.000 0.332 85 F C -0.315 175.422 175.800 -0.105 0.000 1.096 85 F CA -0.533 57.494 58.000 0.046 0.000 1.105 85 F CB 0.939 39.946 39.000 0.012 0.000 1.189 85 F HN 0.477 nan 8.300 nan 0.000 0.515 86 Y N 1.641 122.062 120.300 0.202 0.000 2.338 86 Y HA 0.650 5.198 4.550 -0.003 0.000 0.333 86 Y C 0.096 175.848 175.900 -0.247 0.000 0.968 86 Y CA -0.987 57.176 58.100 0.106 0.000 1.123 86 Y CB 1.378 39.994 38.460 0.260 0.000 1.165 86 Y HN 0.676 nan 8.280 nan 0.000 0.452 87 A N 1.447 124.208 122.820 -0.098 0.000 2.312 87 A HA 0.960 5.276 4.320 -0.007 0.000 0.310 87 A C -0.729 176.801 177.584 -0.089 0.000 1.139 87 A CA -0.762 51.136 52.037 -0.232 0.000 0.886 87 A CB 1.236 20.195 19.000 -0.067 0.000 1.350 87 A HN 0.567 nan 8.150 nan 0.000 0.479 88 T N 1.110 115.658 114.554 -0.010 0.000 3.186 88 T HA 0.335 4.681 4.350 -0.007 0.000 0.320 88 T C -1.120 173.640 174.700 0.100 0.000 0.955 88 T CA -0.227 61.957 62.100 0.140 0.000 1.030 88 T CB 0.646 69.671 68.868 0.261 0.000 1.013 88 T HN 0.569 nan 8.240 nan 0.000 0.454 89 L N 5.280 126.557 121.223 0.089 0.000 2.433 89 L HA 0.416 4.752 4.340 -0.007 0.000 0.275 89 L C -0.425 176.496 176.870 0.086 0.000 1.128 89 L CA 0.251 55.138 54.840 0.079 0.000 0.875 89 L CB 0.276 42.377 42.059 0.069 0.000 1.171 89 L HN 0.422 nan 8.230 nan 0.000 0.463 90 V N 7.215 127.182 119.914 0.088 0.000 2.333 90 V HA 0.344 4.460 4.120 -0.007 0.000 0.274 90 V C 0.334 176.467 176.094 0.066 0.000 1.028 90 V CA -0.608 61.739 62.300 0.079 0.000 0.851 90 V CB 1.073 32.949 31.823 0.087 0.000 1.000 90 V HN 0.500 nan 8.190 nan 0.000 0.456 91 I N 4.933 125.536 120.570 0.055 0.000 2.664 91 I HA 0.518 4.684 4.170 -0.007 0.000 0.308 91 I C 0.335 176.475 176.117 0.038 0.000 0.984 91 I CA -0.534 60.794 61.300 0.047 0.000 1.213 91 I CB 1.449 39.476 38.000 0.045 0.000 1.379 91 I HN 0.546 nan 8.210 nan 0.000 0.501 92 R N 2.713 123.235 120.500 0.036 0.000 2.494 92 R HA 0.222 4.558 4.340 -0.007 0.000 0.305 92 R C -0.783 175.537 176.300 0.033 0.000 0.959 92 R CA -0.632 55.484 56.100 0.027 0.000 0.864 92 R CB 1.062 31.380 30.300 0.030 0.000 1.159 92 R HN 0.542 nan 8.270 nan 0.000 0.446 93 D N 5.059 125.472 120.400 0.023 0.000 2.346 93 D HA 0.021 4.657 4.640 -0.007 0.000 0.260 93 D C 0.842 177.187 176.300 0.074 0.000 1.252 93 D CA 0.120 54.144 54.000 0.040 0.000 0.895 93 D CB 0.948 41.766 40.800 0.030 0.000 1.097 93 D HN 0.579 nan 8.370 nan 0.000 0.489 94 L N 3.248 124.525 121.223 0.089 0.000 2.591 94 L HA -0.036 4.300 4.340 -0.007 0.000 0.228 94 L C 2.080 179.035 176.870 0.141 0.000 1.133 94 L CA 0.435 55.352 54.840 0.130 0.000 0.880 94 L CB -0.103 42.010 42.059 0.089 0.000 1.033 94 L HN 0.430 nan 8.230 nan 0.000 0.450 95 T N -4.140 110.488 114.554 0.124 0.000 3.129 95 T HA -0.013 4.333 4.350 -0.007 0.000 0.251 95 T C 0.421 175.251 174.700 0.216 0.000 1.117 95 T CA -0.265 61.909 62.100 0.124 0.000 1.034 95 T CB -0.113 68.800 68.868 0.075 0.000 0.968 95 T HN 0.177 nan 8.240 nan 0.000 0.526 103 E N 2.858 122.989 120.200 -0.116 0.000 2.171 103 E HA -0.165 4.181 4.350 -0.007 0.000 0.197 103 E C 1.722 178.291 176.600 -0.051 0.000 0.997 103 E CA 1.785 58.140 56.400 -0.074 0.000 0.810 103 E CB -0.221 29.445 29.700 -0.057 0.000 0.738 103 E HN 0.279 nan 8.360 nan 0.000 0.467 104 A N 1.545 124.337 122.820 -0.047 0.000 2.016 104 A HA 0.319 4.635 4.320 -0.007 0.000 0.217 104 A C 2.131 179.699 177.584 -0.026 0.000 1.162 104 A CA 0.854 52.874 52.037 -0.028 0.000 0.662 104 A CB -0.228 18.759 19.000 -0.022 0.000 0.812 104 A HN 0.334 nan 8.150 nan 0.000 0.450 105 A N 0.225 123.019 122.820 -0.043 0.000 2.958 105 A HA 0.550 4.866 4.320 -0.007 0.000 0.247 105 A C 0.083 177.649 177.584 -0.030 0.000 1.679 105 A CA 0.008 52.024 52.037 -0.035 0.000 1.345 105 A CB -0.864 18.107 19.000 -0.049 0.000 1.013 105 A HN 0.401 nan 8.150 nan 0.000 0.641 106 L N -0.249 120.965 121.223 -0.016 0.000 2.354 106 L HA 0.606 4.942 4.340 -0.007 0.000 0.269 106 L C -0.750 176.129 176.870 0.015 0.000 1.005 106 L CA -0.817 54.023 54.840 -0.000 0.000 0.819 106 L CB 2.266 44.324 42.059 -0.001 0.000 1.311 106 L HN 0.257 nan 8.230 nan 0.000 0.423 107 I N 1.498 122.085 120.570 0.027 0.000 2.389 107 I HA 0.226 4.392 4.170 -0.007 0.000 0.288 107 I C -0.860 175.286 176.117 0.048 0.000 0.999 107 I CA -0.319 61.001 61.300 0.035 0.000 1.129 107 I CB 1.691 39.711 38.000 0.034 0.000 1.288 107 I HN 0.386 nan 8.210 nan 0.000 0.444 108 D N 7.551 127.982 120.400 0.052 0.000 2.479 108 D HA 0.411 5.047 4.640 -0.007 0.000 0.218 108 D C -0.231 176.115 176.300 0.076 0.000 1.131 108 D CA -0.019 54.023 54.000 0.071 0.000 0.916 108 D CB 0.658 41.497 40.800 0.065 0.000 1.022 108 D HN 0.251 nan 8.370 nan 0.000 0.515 109 I N 1.402 122.021 120.570 0.082 0.000 2.396 109 I HA 0.117 4.283 4.170 -0.007 0.000 0.292 109 I C 0.616 176.799 176.117 0.110 0.000 0.999 109 I CA -0.715 60.635 61.300 0.083 0.000 1.310 109 I CB 1.233 39.275 38.000 0.069 0.000 1.404 109 I HN 0.083 nan 8.210 nan 0.000 0.496 110 D N 4.446 124.915 120.400 0.115 0.000 2.304 110 D HA 0.449 5.085 4.640 -0.007 0.000 0.250 110 D C -0.627 175.743 176.300 0.116 0.000 1.107 110 D CA 0.212 54.303 54.000 0.153 0.000 0.885 110 D CB 1.061 41.954 40.800 0.155 0.000 1.192 110 D HN 0.465 nan 8.370 nan 0.000 0.436 111 S N 2.514 118.281 115.700 0.110 0.000 2.547 111 S HA 0.459 4.925 4.470 -0.007 0.000 0.270 111 S C -0.798 173.820 174.600 0.029 0.000 1.150 111 S CA -0.954 57.285 58.200 0.064 0.000 0.850 111 S CB 0.870 64.106 63.200 0.061 0.000 1.118 111 S HN 0.455 nan 8.310 nan 0.000 0.461 112 R N 2.226 122.731 120.500 0.007 0.000 2.738 112 R HA 0.259 4.595 4.340 -0.007 0.000 0.268 112 R C -1.508 174.785 176.300 -0.012 0.000 1.062 112 R CA -1.505 54.582 56.100 -0.022 0.000 1.158 112 R CB 0.141 30.434 30.300 -0.011 0.000 1.046 112 R HN 0.518 nan 8.270 nan 0.000 0.493 113 P HA -0.140 nan 4.420 nan 0.000 0.217 113 P C 0.644 177.911 177.300 -0.055 0.000 1.150 113 P CA 1.268 64.341 63.100 -0.045 0.000 0.832 113 P CB 0.094 31.755 31.700 -0.065 0.000 0.787 114 S N 1.160 116.841 115.700 -0.031 0.000 2.392 114 S HA -0.213 4.253 4.470 -0.007 0.000 0.225 114 S C 1.661 176.236 174.600 -0.040 0.000 1.041 114 S CA 1.828 60.011 58.200 -0.028 0.000 1.100 114 S CB -1.542 61.666 63.200 0.015 0.000 1.029 114 S HN 0.242 nan 8.310 nan 0.000 0.424 115 D N 1.968 122.382 120.400 0.022 0.000 2.219 115 D HA 0.057 4.693 4.640 -0.007 0.000 0.205 115 D C 2.120 178.409 176.300 -0.017 0.000 0.970 115 D CA 1.061 55.093 54.000 0.053 0.000 0.851 115 D CB -0.326 40.589 40.800 0.192 0.000 0.943 115 D HN 0.463 nan 8.370 nan 0.000 0.488 116 A N 1.443 124.252 122.820 -0.018 0.000 1.832 116 A HA -0.113 4.203 4.320 -0.007 0.000 0.214 116 A C 2.351 179.899 177.584 -0.060 0.000 1.200 116 A CA 0.691 52.715 52.037 -0.022 0.000 0.610 116 A CB -0.817 18.174 19.000 -0.016 0.000 0.842 116 A HN 0.085 nan 8.150 nan 0.000 0.444 117 I N -0.101 120.420 120.570 -0.082 0.000 2.145 117 I HA -0.328 3.838 4.170 -0.007 0.000 0.244 117 I C 2.387 178.430 176.117 -0.123 0.000 1.075 117 I CA 1.609 62.848 61.300 -0.101 0.000 1.332 117 I CB -0.359 37.570 38.000 -0.119 0.000 1.033 117 I HN 0.352 nan 8.210 nan 0.000 0.410 118 I N 0.287 120.751 120.570 -0.176 0.000 2.118 118 I HA -0.338 3.829 4.170 -0.007 0.000 0.241 118 I C 2.387 178.372 176.117 -0.220 0.000 1.070 118 I CA 1.690 62.833 61.300 -0.263 0.000 1.327 118 I CB -0.288 37.399 38.000 -0.523 0.000 1.034 118 I HN 0.217 nan 8.210 nan 0.000 0.405 119 L N 0.146 121.262 121.223 -0.178 0.000 2.275 119 L HA -0.164 4.172 4.340 -0.007 0.000 0.215 119 L C 2.666 179.510 176.870 -0.043 0.000 1.119 119 L CA 0.948 55.746 54.840 -0.069 0.000 0.790 119 L CB -0.627 41.433 42.059 0.001 0.000 0.919 119 L HN 0.246 nan 8.230 nan 0.000 0.443 120 A N -0.431 122.357 122.820 -0.054 0.000 1.898 120 A HA -0.089 4.227 4.320 -0.007 0.000 0.214 120 A C 2.332 179.887 177.584 -0.048 0.000 1.183 120 A CA 1.166 53.177 52.037 -0.043 0.000 0.622 120 A CB -0.676 18.294 19.000 -0.052 0.000 0.824 120 A HN 0.123 nan 8.150 nan 0.000 0.444 121 V N 0.488 120.365 119.914 -0.062 0.000 2.332 121 V HA -0.307 3.809 4.120 -0.007 0.000 0.248 121 V C 2.455 178.519 176.094 -0.049 0.000 1.055 121 V CA 2.455 64.722 62.300 -0.056 0.000 1.038 121 V CB -0.646 31.135 31.823 -0.070 0.000 0.651 121 V HN 0.541 nan 8.190 nan 0.000 0.450 122 K N -0.069 120.301 120.400 -0.051 0.000 2.155 122 K HA -0.114 4.202 4.320 -0.007 0.000 0.203 122 K C 2.099 178.685 176.600 -0.023 0.000 1.052 122 K CA 1.797 58.062 56.287 -0.036 0.000 0.948 122 K CB -0.242 32.243 32.500 -0.025 0.000 0.728 122 K HN 0.727 nan 8.250 nan 0.000 0.448 123 T N -3.843 110.699 114.554 -0.019 0.000 3.037 123 T HA 0.169 4.515 4.350 -0.007 0.000 0.252 123 T C 1.332 176.023 174.700 -0.014 0.000 1.073 123 T CA 0.476 62.570 62.100 -0.010 0.000 1.091 123 T CB 0.620 69.488 68.868 0.000 0.000 0.935 123 T HN 0.271 nan 8.240 nan 0.000 0.488 124 G N 1.330 110.115 108.800 -0.024 0.000 2.132 124 G HA2 0.060 4.016 3.960 -0.007 0.000 0.234 124 G HA3 0.060 4.016 3.960 -0.007 0.000 0.234 124 G C 0.157 175.038 174.900 -0.031 0.000 0.989 124 G CA -0.132 44.951 45.100 -0.029 0.000 0.676 124 G HN 1.135 nan 8.290 nan 0.000 0.522 125 A N 0.523 123.325 122.820 -0.030 0.000 2.304 125 A HA 0.855 5.171 4.320 -0.007 0.000 0.301 125 A C -1.672 175.866 177.584 -0.077 0.000 1.132 125 A CA -1.283 50.737 52.037 -0.029 0.000 0.819 125 A CB 0.971 19.970 19.000 -0.001 0.000 1.094 125 A HN 0.242 nan 8.150 nan 0.000 0.492 126 P HA 0.307 nan 4.420 nan 0.000 0.276 126 P C -0.804 176.229 177.300 -0.445 0.000 1.235 126 P CA 0.252 63.144 63.100 -0.348 0.000 0.772 126 P CB 0.555 31.996 31.700 -0.431 0.000 0.871 127 I N 3.987 124.294 120.570 -0.438 0.000 2.396 127 I HA 0.308 4.474 4.170 -0.007 0.000 0.292 127 I C 0.379 176.180 176.117 -0.526 0.000 0.999 127 I CA -0.430 60.689 61.300 -0.302 0.000 1.310 127 I CB 0.283 38.193 38.000 -0.150 0.000 1.404 127 I HN 0.224 nan 8.210 nan 0.000 0.496 128 F N 4.493 124.467 119.950 0.040 0.000 2.618 128 F HA 0.719 5.242 4.527 -0.006 0.000 0.332 128 F C -0.191 175.636 175.800 0.046 0.000 1.061 128 F CA -0.930 57.102 58.000 0.054 0.000 0.974 128 F CB 1.681 40.720 39.000 0.065 0.000 1.310 128 F HN -0.036 nan 8.300 nan 0.000 0.491 129 V N 0.226 120.304 119.914 0.275 0.000 2.841 129 V HA 0.362 4.478 4.120 -0.007 0.000 0.310 129 V C -0.632 175.580 176.094 0.197 0.000 1.090 129 V CA -1.361 61.048 62.300 0.181 0.000 0.930 129 V CB 1.892 33.780 31.823 0.109 0.000 1.014 129 V HN 0.815 nan 8.190 nan 0.000 0.425 130 S N 1.505 117.314 115.700 0.183 0.000 2.544 130 S HA -0.012 4.454 4.470 -0.007 0.000 0.290 130 S C 0.819 175.503 174.600 0.140 0.000 1.276 130 S CA -0.089 58.209 58.200 0.164 0.000 1.075 130 S CB 0.381 63.671 63.200 0.150 0.000 0.849 130 S HN 0.742 nan 8.310 nan 0.000 0.494 131 D N 2.821 123.300 120.400 0.132 0.000 2.242 131 D HA -0.267 4.369 4.640 -0.007 0.000 0.190 131 D C 1.833 178.180 176.300 0.079 0.000 1.012 131 D CA 1.848 55.909 54.000 0.101 0.000 0.875 131 D CB -0.491 40.365 40.800 0.092 0.000 0.922 131 D HN 0.806 nan 8.370 nan 0.000 0.448 132 N N 0.250 118.991 118.700 0.067 0.000 2.037 132 N HA -0.196 4.540 4.740 -0.007 0.000 0.196 132 N C 2.061 177.615 175.510 0.074 0.000 1.034 132 N CA 1.316 54.398 53.050 0.054 0.000 0.861 132 N CB -0.346 38.171 38.487 0.051 0.000 1.039 132 N HN 0.229 nan 8.380 nan 0.000 0.427 133 L N 0.651 121.958 121.223 0.140 0.000 2.005 133 L HA -0.133 4.203 4.340 -0.007 0.000 0.207 133 L C 2.669 179.644 176.870 0.176 0.000 1.072 133 L CA 0.722 55.696 54.840 0.223 0.000 0.744 133 L CB -0.583 41.663 42.059 0.311 0.000 0.895 133 L HN -0.012 nan 8.230 nan 0.000 0.433 134 V N -0.012 119.983 119.914 0.135 0.000 2.277 134 V HA -0.393 3.723 4.120 -0.007 0.000 0.253 134 V C 2.526 178.660 176.094 0.066 0.000 1.067 134 V CA 2.251 64.611 62.300 0.099 0.000 1.047 134 V CB -0.628 31.247 31.823 0.086 0.000 0.649 134 V HN 0.522 nan 8.190 nan 0.000 0.447 135 E N 0.085 120.309 120.200 0.041 0.000 2.038 135 E HA -0.238 4.108 4.350 -0.007 0.000 0.195 135 E C 2.411 178.991 176.600 -0.032 0.000 1.000 135 E CA 2.257 58.661 56.400 0.007 0.000 0.803 135 E CB 0.069 29.767 29.700 -0.002 0.000 0.750 135 E HN 0.587 nan 8.360 nan 0.000 0.448 136 K N -0.986 119.350 120.400 -0.106 0.000 2.128 136 K HA 0.016 4.332 4.320 -0.007 0.000 0.202 136 K C 1.910 178.383 176.600 -0.212 0.000 1.050 136 K CA 1.073 57.199 56.287 -0.269 0.000 0.966 136 K CB -0.367 31.784 32.500 -0.581 0.000 0.759 136 K HN 0.385 nan 8.250 nan 0.000 0.454 137 H N 0.216 119.342 119.070 0.093 0.000 2.827 137 H HA 0.328 4.881 4.556 -0.005 0.000 0.269 137 H C 1.186 176.588 175.328 0.122 0.000 1.031 137 H CA 0.308 56.432 56.048 0.127 0.000 1.202 137 H CB 0.045 29.924 29.762 0.195 0.000 1.511 137 H HN 0.355 nan 8.280 nan 0.000 0.517 138 S N 0.481 116.289 115.700 0.179 0.000 2.634 138 S HA 0.358 4.824 4.470 -0.007 0.000 0.254 138 S C 0.319 174.975 174.600 0.092 0.000 1.299 138 S CA -0.369 57.896 58.200 0.109 0.000 0.974 138 S CB 1.217 64.458 63.200 0.067 0.000 1.001 138 S HN 0.237 nan 8.310 nan 0.000 0.584 139 I N -1.209 119.395 120.570 0.056 0.000 2.890 139 I HA 0.402 4.569 4.170 -0.007 0.000 0.301 139 I C -1.114 175.019 176.117 0.027 0.000 1.579 139 I CA -0.449 60.881 61.300 0.050 0.000 0.959 139 I CB 1.934 39.975 38.000 0.070 0.000 1.368 139 I HN 0.856 nan 8.210 nan 0.000 0.536 140 E N 2.718 122.934 120.200 0.027 0.000 2.351 140 E HA 0.543 4.889 4.350 -0.007 0.000 0.255 140 E C -1.160 175.446 176.600 0.010 0.000 1.188 140 E CA -0.214 56.196 56.400 0.018 0.000 0.940 140 E CB 0.797 30.510 29.700 0.021 0.000 1.094 140 E HN 0.415 nan 8.360 nan 0.000 0.474 141 L N 0.000 121.227 121.223 0.007 0.000 2.949 141 L HA 0.000 4.336 4.340 -0.007 0.000 0.249 141 L CA 0.000 54.842 54.840 0.003 0.000 0.813 141 L CB 0.000 42.058 42.059 -0.002 0.000 0.961 141 L HN 0.000 nan 8.230 nan 0.000 0.502