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 1rhf_1_A DATA FIRST_RESID 7 DATA SEQUENCE GAPVKLTVSQ GQPVKLNcSV EGXEEPDIQW VKDGAVVQNL DQLYIPVSEQ DATA SEQUENCE HWIGFLSLKS VERSDAGRYW cQVEDGGETE ISQPVWLTVE GVPFFTVEPK DATA SEQUENCE DLAVPPNAPF QLScEAVGPP EPVTIVWWRG TTKIGGPAPS PSVLNVTGVT DATA SEQUENCE QSTXFScEAH NLKGLASSRT ATVHLQ 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 7 G HA2 0.000 nan 3.960 nan 0.000 0.244 7 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 7 G C 0.000 174.853 174.900 -0.078 0.000 0.946 7 G CA 0.000 45.063 45.100 -0.061 0.000 0.502 8 A N 3.246 126.018 122.820 -0.080 0.000 2.842 8 A HA 0.819 5.141 4.320 0.002 0.000 0.339 8 A C -2.288 175.229 177.584 -0.112 0.000 1.177 8 A CA -1.340 50.634 52.037 -0.104 0.000 0.797 8 A CB 1.205 20.161 19.000 -0.074 0.000 1.094 8 A HN 0.344 nan 8.150 nan 0.000 0.474 9 P HA 0.310 nan 4.420 nan 0.000 0.275 9 P C 0.331 177.529 177.300 -0.171 0.000 1.228 9 P CA 0.048 63.041 63.100 -0.177 0.000 0.786 9 P CB 1.385 32.812 31.700 -0.455 0.000 0.927 10 V N 0.201 120.095 119.914 -0.033 0.000 2.732 10 V HA 0.439 4.560 4.120 0.002 0.000 0.297 10 V C -0.037 176.072 176.094 0.025 0.000 1.060 10 V CA -0.487 61.810 62.300 -0.006 0.000 1.038 10 V CB 0.382 32.236 31.823 0.051 0.000 1.003 10 V HN 0.363 nan 8.190 nan 0.000 0.481 11 K N 4.274 124.684 120.400 0.018 0.000 2.394 11 K HA 0.686 5.007 4.320 0.002 0.000 0.260 11 K C -1.197 175.459 176.600 0.094 0.000 0.967 11 K CA -0.492 55.846 56.287 0.084 0.000 0.855 11 K CB 1.786 34.302 32.500 0.028 0.000 1.101 11 K HN 0.671 nan 8.250 nan 0.000 0.433 12 L N 2.306 123.607 121.223 0.130 0.000 2.305 12 L HA 0.437 4.778 4.340 0.002 0.000 0.284 12 L C -1.009 175.911 176.870 0.083 0.000 1.013 12 L CA 0.133 55.026 54.840 0.088 0.000 0.819 12 L CB 1.926 44.031 42.059 0.077 0.000 1.227 12 L HN 0.539 nan 8.230 nan 0.000 0.417 13 T N 4.563 119.152 114.554 0.057 0.000 2.770 13 T HA 0.699 5.050 4.350 0.002 0.000 0.283 13 T C -0.722 173.995 174.700 0.028 0.000 0.988 13 T CA -0.355 61.774 62.100 0.048 0.000 0.957 13 T CB 1.260 70.155 68.868 0.045 0.000 0.930 13 T HN 0.327 nan 8.240 nan 0.000 0.443 14 V N 2.322 122.248 119.914 0.020 0.000 2.823 14 V HA 0.514 4.635 4.120 0.002 0.000 0.312 14 V C 0.246 176.343 176.094 0.005 0.000 1.072 14 V CA -0.950 61.354 62.300 0.006 0.000 0.937 14 V CB 2.354 34.173 31.823 -0.008 0.000 1.013 14 V HN 0.848 nan 8.190 nan 0.000 0.430 15 S N 1.823 117.525 115.700 0.003 0.000 2.565 15 S HA 0.225 4.696 4.470 0.002 0.000 0.274 15 S C -0.011 174.588 174.600 -0.001 0.000 1.309 15 S CA -0.192 58.011 58.200 0.004 0.000 1.043 15 S CB 0.769 63.972 63.200 0.006 0.000 0.939 15 S HN 0.800 nan 8.310 nan 0.000 0.504 16 Q N 1.369 121.169 119.800 0.001 0.000 2.304 16 Q HA 0.169 4.511 4.340 0.002 0.000 0.315 16 Q C 1.178 177.176 176.000 -0.002 0.000 1.075 16 Q CA 1.203 57.005 55.803 -0.002 0.000 0.988 16 Q CB -0.201 28.540 28.738 0.005 0.000 1.146 16 Q HN 1.031 nan 8.270 nan 0.000 0.383 17 G N 2.458 111.253 108.800 -0.008 0.000 2.225 17 G HA2 -0.223 3.738 3.960 0.002 0.000 0.254 17 G HA3 -0.223 3.738 3.960 0.002 0.000 0.254 17 G C -0.150 174.742 174.900 -0.014 0.000 0.988 17 G CA 0.185 45.280 45.100 -0.009 0.000 0.625 17 G HN 0.611 nan 8.290 nan 0.000 0.527 18 Q N 1.250 121.040 119.800 -0.016 0.000 2.259 18 Q HA 0.447 4.788 4.340 0.002 0.000 0.246 18 Q C -2.205 173.776 176.000 -0.032 0.000 0.920 18 Q CA -1.661 54.129 55.803 -0.021 0.000 0.895 18 Q CB 1.650 30.378 28.738 -0.017 0.000 1.220 18 Q HN 0.347 nan 8.270 nan 0.000 0.439 19 P HA 0.239 nan 4.420 nan 0.000 0.274 19 P C -0.702 176.563 177.300 -0.058 0.000 1.237 19 P CA -0.255 62.814 63.100 -0.052 0.000 0.793 19 P CB 1.106 32.776 31.700 -0.051 0.000 0.977 20 V N 1.353 121.218 119.914 -0.082 0.000 3.120 20 V HA 0.451 4.572 4.120 0.002 0.000 0.303 20 V C -1.481 174.539 176.094 -0.123 0.000 1.238 20 V CA -0.842 61.404 62.300 -0.090 0.000 1.008 20 V CB 2.555 34.324 31.823 -0.090 0.000 1.064 20 V HN 0.456 nan 8.190 nan 0.000 0.434 21 K N 5.611 125.951 120.400 -0.099 0.000 2.397 21 K HA 0.645 4.967 4.320 0.002 0.000 0.253 21 K C -1.508 175.045 176.600 -0.079 0.000 0.932 21 K CA -0.611 55.618 56.287 -0.097 0.000 0.795 21 K CB 2.343 34.822 32.500 -0.035 0.000 1.159 21 K HN 0.530 nan 8.250 nan 0.000 0.424 22 L N 2.261 123.372 121.223 -0.188 0.000 2.334 22 L HA 0.467 4.809 4.340 0.002 0.000 0.272 22 L C -0.187 176.711 176.870 0.047 0.000 1.020 22 L CA -1.045 53.700 54.840 -0.158 0.000 0.812 22 L CB 1.309 43.079 42.059 -0.481 0.000 1.264 22 L HN 0.742 nan 8.230 nan 0.000 0.439 23 N N 0.193 119.027 118.700 0.223 0.000 2.284 23 N HA 0.710 5.451 4.740 0.002 0.000 0.289 23 N C -0.962 174.737 175.510 0.315 0.000 1.179 23 N CA -0.773 52.404 53.050 0.210 0.000 0.774 23 N CB 2.020 40.472 38.487 -0.059 0.000 1.548 23 N HN 0.762 nan 8.380 nan 0.000 0.473 24 c N -1.238 117.455 118.600 0.154 0.000 3.080 24 c HA 0.913 5.484 4.570 0.002 0.000 0.307 24 c C -0.783 173.298 174.090 -0.015 0.000 1.311 24 c CA -0.675 55.667 56.329 0.022 0.000 1.533 24 c CB 1.171 43.535 42.510 -0.242 0.000 1.970 24 c HN 0.687 nan 8.230 nan 0.000 0.467 25 S N 0.525 116.241 115.700 0.027 0.000 2.502 25 S HA 0.790 5.262 4.470 0.002 0.000 0.304 25 S C -0.894 173.755 174.600 0.082 0.000 1.097 25 S CA -0.428 57.834 58.200 0.104 0.000 1.045 25 S CB 1.637 64.928 63.200 0.151 0.000 1.019 25 S HN 0.819 nan 8.310 nan 0.000 0.481 26 V N 3.293 123.298 119.914 0.150 0.000 2.483 26 V HA 0.536 4.657 4.120 0.002 0.000 0.297 26 V C -0.359 175.832 176.094 0.161 0.000 1.027 26 V CA -0.509 61.848 62.300 0.096 0.000 0.855 26 V CB 1.689 33.533 31.823 0.035 0.000 0.995 26 V HN 0.827 nan 8.190 nan 0.000 0.424 27 E N 2.279 122.511 120.200 0.052 0.000 2.314 27 E HA 0.706 5.057 4.350 0.002 0.000 0.272 27 E C 0.039 176.644 176.600 0.008 0.000 0.884 27 E CA -0.029 56.382 56.400 0.017 0.000 0.753 27 E CB 2.579 32.196 29.700 -0.138 0.000 1.213 27 E HN 1.071 nan 8.360 nan 0.000 0.432 31 E N 0.333 120.502 120.200 -0.052 0.000 2.246 31 E HA -0.142 4.210 4.350 0.002 0.000 0.211 31 E C -2.260 174.115 176.600 -0.375 0.000 1.278 31 E CA 0.233 56.486 56.400 -0.245 0.000 0.694 31 E CB -1.351 28.303 29.700 -0.076 0.000 1.166 31 E HN 0.292 nan 8.360 nan 0.000 0.370 32 P HA 0.108 nan 4.420 nan 0.000 0.275 32 P C -0.286 176.714 177.300 -0.500 0.000 1.228 32 P CA -0.016 62.811 63.100 -0.456 0.000 0.786 32 P CB 0.757 32.177 31.700 -0.466 0.000 0.927 33 D N 2.515 122.704 120.400 -0.351 0.000 2.468 33 D HA 0.258 4.899 4.640 0.002 0.000 0.218 33 D C -0.144 175.923 176.300 -0.389 0.000 1.155 33 D CA -0.303 53.494 54.000 -0.339 0.000 0.924 33 D CB -0.643 40.027 40.800 -0.216 0.000 1.029 33 D HN 0.206 nan 8.370 nan 0.000 0.515 34 I N 2.516 122.730 120.570 -0.593 0.000 2.440 34 I HA 0.267 4.439 4.170 0.002 0.000 0.294 34 I C 0.461 176.155 176.117 -0.705 0.000 0.995 34 I CA -0.437 60.467 61.300 -0.660 0.000 1.306 34 I CB 1.143 38.684 38.000 -0.765 0.000 1.407 34 I HN 0.144 nan 8.210 nan 0.000 0.501 35 Q N 4.036 123.622 119.800 -0.356 0.000 2.315 35 Q HA 0.330 4.671 4.340 0.002 0.000 0.273 35 Q C -1.740 174.231 176.000 -0.047 0.000 1.053 35 Q CA -0.709 55.039 55.803 -0.091 0.000 0.817 35 Q CB 2.479 31.180 28.738 -0.061 0.000 1.326 35 Q HN 0.466 nan 8.270 nan 0.000 0.423 36 W N 1.865 123.244 121.300 0.132 0.000 2.261 36 W HA 0.471 5.132 4.660 0.002 0.000 0.323 36 W C -0.441 176.009 176.519 -0.116 0.000 1.243 36 W CA -0.153 57.221 57.345 0.049 0.000 1.210 36 W CB 0.935 30.468 29.460 0.121 0.000 1.149 36 W HN 0.251 nan 8.180 nan 0.000 0.562 37 V N 3.678 123.560 119.914 -0.054 0.000 2.735 37 V HA 0.409 4.530 4.120 0.002 0.000 0.310 37 V C -0.480 175.267 176.094 -0.579 0.000 1.061 37 V CA -1.599 60.424 62.300 -0.461 0.000 0.913 37 V CB 1.776 33.021 31.823 -0.965 0.000 1.005 37 V HN 0.386 nan 8.190 nan 0.000 0.428 38 K N 2.671 122.734 120.400 -0.561 0.000 2.413 38 K HA 0.338 4.659 4.320 0.002 0.000 0.257 38 K C -0.605 175.684 176.600 -0.519 0.000 0.946 38 K CA -0.424 55.422 56.287 -0.734 0.000 0.823 38 K CB 1.136 33.170 32.500 -0.777 0.000 1.109 38 K HN 0.782 nan 8.250 nan 0.000 0.427 39 D N 3.536 123.695 120.400 -0.401 0.000 2.737 39 D HA -0.211 4.430 4.640 0.002 0.000 0.233 39 D C 0.664 176.939 176.300 -0.042 0.000 1.155 39 D CA 1.844 55.770 54.000 -0.123 0.000 0.667 39 D CB -1.077 39.627 40.800 -0.160 0.000 1.060 39 D HN 1.114 nan 8.370 nan 0.000 0.427 40 G N -1.695 107.043 108.800 -0.103 0.000 2.176 40 G HA2 -0.083 3.878 3.960 0.002 0.000 0.253 40 G HA3 -0.083 3.878 3.960 0.002 0.000 0.253 40 G C 0.321 175.176 174.900 -0.076 0.000 0.979 40 G CA 0.580 45.711 45.100 0.051 0.000 0.641 40 G HN 1.206 nan 8.290 nan 0.000 0.530 41 A N -0.043 122.670 122.820 -0.177 0.000 2.330 41 A HA 0.809 5.130 4.320 0.002 0.000 0.327 41 A C 0.377 177.867 177.584 -0.156 0.000 1.155 41 A CA -0.180 51.779 52.037 -0.129 0.000 0.803 41 A CB 1.776 20.711 19.000 -0.108 0.000 1.208 41 A HN 1.162 nan 8.150 nan 0.000 0.477 42 V N 2.810 122.668 119.914 -0.093 0.000 2.599 42 V HA 0.040 4.161 4.120 0.002 0.000 0.300 42 V C 0.698 176.775 176.094 -0.029 0.000 1.034 42 V CA -0.004 62.260 62.300 -0.060 0.000 1.115 42 V CB 0.958 32.766 31.823 -0.025 0.000 0.934 42 V HN 0.599 nan 8.190 nan 0.000 0.485 43 V N 6.028 125.952 119.914 0.018 0.000 2.715 43 V HA 0.208 4.329 4.120 0.002 0.000 0.299 43 V C 0.247 176.372 176.094 0.052 0.000 1.054 43 V CA 0.042 62.371 62.300 0.048 0.000 1.077 43 V CB 1.154 33.060 31.823 0.139 0.000 0.972 43 V HN 0.981 nan 8.190 nan 0.000 0.484 44 Q N 3.099 122.918 119.800 0.030 0.000 2.397 44 Q HA 0.478 4.820 4.340 0.002 0.000 0.275 44 Q C -0.180 175.830 176.000 0.018 0.000 1.090 44 Q CA -0.882 54.937 55.803 0.027 0.000 0.809 44 Q CB 1.756 30.502 28.738 0.013 0.000 1.362 44 Q HN 0.761 nan 8.270 nan 0.000 0.431 45 N N 0.445 119.154 118.700 0.016 0.000 2.815 45 N HA -0.165 4.576 4.740 0.002 0.000 0.249 45 N C -1.367 174.139 175.510 -0.006 0.000 1.114 45 N CA 0.859 53.912 53.050 0.004 0.000 0.717 45 N CB -1.327 37.160 38.487 0.001 0.000 1.074 45 N HN 0.467 nan 8.380 nan 0.000 0.555 46 L N -0.053 121.166 121.223 -0.007 0.000 2.388 46 L HA 0.392 4.733 4.340 0.002 0.000 0.264 46 L C -0.033 176.813 176.870 -0.039 0.000 0.998 46 L CA -0.912 53.905 54.840 -0.038 0.000 0.817 46 L CB 1.861 43.882 42.059 -0.063 0.000 1.338 46 L HN -0.187 nan 8.230 nan 0.000 0.414 47 D N 2.717 123.079 120.400 -0.062 0.000 2.434 47 D HA 0.118 4.759 4.640 0.002 0.000 0.252 47 D C -0.409 175.836 176.300 -0.091 0.000 1.185 47 D CA 0.564 54.527 54.000 -0.061 0.000 0.886 47 D CB 0.987 41.745 40.800 -0.070 0.000 1.148 47 D HN 0.396 nan 8.370 nan 0.000 0.483 48 Q N 1.396 121.156 119.800 -0.066 0.000 2.353 48 Q HA 0.593 4.934 4.340 0.002 0.000 0.268 48 Q C -0.986 174.886 176.000 -0.213 0.000 1.045 48 Q CA -0.963 54.761 55.803 -0.132 0.000 0.811 48 Q CB 2.691 31.424 28.738 -0.008 0.000 1.305 48 Q HN 0.277 nan 8.270 nan 0.000 0.447 49 L N 2.364 123.406 121.223 -0.303 0.000 2.436 49 L HA 0.500 4.841 4.340 0.002 0.000 0.268 49 L C -2.104 174.630 176.870 -0.227 0.000 0.974 49 L CA -0.366 54.375 54.840 -0.165 0.000 0.826 49 L CB 1.472 43.547 42.059 0.026 0.000 1.291 49 L HN 0.549 nan 8.230 nan 0.000 0.406 50 Y N 6.267 126.772 120.300 0.340 0.000 2.332 50 Y HA 0.649 5.200 4.550 0.002 0.000 0.326 50 Y C 0.052 176.226 175.900 0.456 0.000 0.978 50 Y CA -0.833 57.512 58.100 0.407 0.000 1.205 50 Y CB 1.394 40.060 38.460 0.342 0.000 1.131 50 Y HN 0.576 nan 8.280 nan 0.000 0.462 51 I N 1.502 122.339 120.570 0.445 0.000 2.740 51 I HA 0.793 4.964 4.170 0.002 0.000 0.303 51 I C -3.056 172.840 176.117 -0.368 0.000 1.044 51 I CA -3.011 58.328 61.300 0.065 0.000 1.064 51 I CB 2.828 40.876 38.000 0.080 0.000 1.249 51 I HN 0.185 nan 8.210 nan 0.000 0.433 52 P HA 0.156 nan 4.420 nan 0.000 0.297 52 P C 0.194 177.186 177.300 -0.514 0.000 1.319 52 P CA -0.355 62.078 63.100 -1.112 0.000 0.810 52 P CB 2.453 33.355 31.700 -1.330 0.000 0.947 53 V N 2.687 122.347 119.914 -0.424 0.000 2.500 53 V HA 0.057 4.178 4.120 0.002 0.000 0.243 53 V C 0.591 176.568 176.094 -0.195 0.000 1.039 53 V CA 1.798 63.922 62.300 -0.293 0.000 1.053 53 V CB 0.093 31.692 31.823 -0.374 0.000 0.695 53 V HN 0.532 nan 8.190 nan 0.000 0.463 54 S N -0.840 114.771 115.700 -0.149 0.000 2.811 54 S HA 0.508 4.979 4.470 0.002 0.000 0.311 54 S C -0.945 173.634 174.600 -0.034 0.000 1.152 54 S CA -0.522 57.653 58.200 -0.041 0.000 0.864 54 S CB 1.785 65.022 63.200 0.062 0.000 1.226 54 S HN 0.482 nan 8.310 nan 0.000 0.541 55 E N 1.070 121.285 120.200 0.025 0.000 2.344 55 E HA 0.152 4.503 4.350 0.002 0.000 0.270 55 E C -0.194 176.492 176.600 0.142 0.000 1.021 55 E CA 0.410 56.859 56.400 0.081 0.000 0.887 55 E CB 0.060 29.802 29.700 0.069 0.000 0.997 55 E HN 0.519 nan 8.360 nan 0.000 0.429 56 Q N 0.851 120.792 119.800 0.235 0.000 2.416 56 Q HA -0.281 4.060 4.340 0.002 0.000 0.235 56 Q C -0.671 175.521 176.000 0.320 0.000 0.773 56 Q CA 0.962 56.918 55.803 0.256 0.000 1.286 56 Q CB -1.575 27.244 28.738 0.135 0.000 1.556 56 Q HN 0.590 nan 8.270 nan 0.000 0.650 57 H N -1.040 118.144 119.070 0.189 0.000 2.860 57 H HA 0.486 5.043 4.556 0.002 0.000 0.312 57 H C -1.582 173.801 175.328 0.092 0.000 0.995 57 H CA -0.643 55.489 56.048 0.139 0.000 1.311 57 H CB 0.285 30.073 29.762 0.044 0.000 1.478 57 H HN 0.110 nan 8.280 nan 0.000 0.508 58 W N 5.204 126.653 121.300 0.248 0.000 2.689 58 W HA 0.588 5.249 4.660 0.002 0.000 0.340 58 W C -0.474 176.081 176.519 0.060 0.000 1.060 58 W CA -0.678 56.720 57.345 0.089 0.000 1.218 58 W CB 1.374 30.882 29.460 0.080 0.000 1.410 58 W HN 0.375 nan 8.180 nan 0.000 0.528 59 I N 2.447 123.131 120.570 0.190 0.000 2.433 59 I HA 0.586 4.757 4.170 0.002 0.000 0.292 59 I C 0.633 176.795 176.117 0.076 0.000 1.001 59 I CA -0.917 60.390 61.300 0.012 0.000 1.119 59 I CB 1.426 39.300 38.000 -0.209 0.000 1.289 59 I HN 0.500 nan 8.210 nan 0.000 0.438 60 G N 5.000 113.831 108.800 0.050 0.000 2.389 60 G HA2 0.706 4.667 3.960 0.002 0.000 0.317 60 G HA3 0.706 4.667 3.960 0.002 0.000 0.317 60 G C -1.300 173.672 174.900 0.120 0.000 1.137 60 G CA -0.257 44.985 45.100 0.236 0.000 0.870 60 G HN 0.415 nan 8.290 nan 0.000 0.496 61 F N 0.638 120.835 119.950 0.413 0.000 2.562 61 F HA 0.403 4.931 4.527 0.002 0.000 0.319 61 F C -0.459 175.276 175.800 -0.108 0.000 1.154 61 F CA -0.814 57.284 58.000 0.163 0.000 0.931 61 F CB 2.610 41.622 39.000 0.020 0.000 1.198 61 F HN 0.363 nan 8.300 nan 0.000 0.444 62 L N 3.561 124.610 121.223 -0.290 0.000 2.343 62 L HA 0.624 4.965 4.340 0.002 0.000 0.278 62 L C -0.736 175.899 176.870 -0.393 0.000 0.996 62 L CA -0.030 54.421 54.840 -0.648 0.000 0.831 62 L CB 1.507 42.651 42.059 -1.525 0.000 1.232 62 L HN 0.429 nan 8.230 nan 0.000 0.413 63 S N 5.502 121.049 115.700 -0.256 0.000 2.489 63 S HA 0.787 5.258 4.470 0.002 0.000 0.291 63 S C -0.745 173.742 174.600 -0.188 0.000 1.151 63 S CA -0.458 57.627 58.200 -0.192 0.000 1.082 63 S CB 1.264 64.384 63.200 -0.134 0.000 1.019 63 S HN 0.432 nan 8.310 nan 0.000 0.492 64 L N 3.145 124.266 121.223 -0.170 0.000 2.356 64 L HA 0.473 4.814 4.340 0.002 0.000 0.277 64 L C 1.088 177.901 176.870 -0.095 0.000 0.996 64 L CA -0.222 54.538 54.840 -0.133 0.000 0.822 64 L CB 1.375 43.343 42.059 -0.152 0.000 1.256 64 L HN 0.570 nan 8.230 nan 0.000 0.413 65 K N 0.457 120.814 120.400 -0.072 0.000 2.155 65 K HA 0.101 4.422 4.320 0.002 0.000 0.203 65 K C 0.303 176.875 176.600 -0.047 0.000 1.052 65 K CA 0.731 56.984 56.287 -0.057 0.000 0.948 65 K CB 0.291 32.764 32.500 -0.046 0.000 0.728 65 K HN 0.461 nan 8.250 nan 0.000 0.448 66 S N 0.824 116.497 115.700 -0.044 0.000 2.325 66 S HA 0.125 4.596 4.470 0.002 0.000 0.228 66 S C -0.813 173.767 174.600 -0.032 0.000 0.942 66 S CA -0.857 57.323 58.200 -0.034 0.000 1.070 66 S CB 0.374 63.559 63.200 -0.025 0.000 1.232 66 S HN 0.089 nan 8.310 nan 0.000 0.405 67 V N 2.201 122.095 119.914 -0.035 0.000 2.637 67 V HA 0.749 4.870 4.120 0.002 0.000 0.296 67 V C 0.094 176.172 176.094 -0.026 0.000 1.046 67 V CA 0.071 62.351 62.300 -0.033 0.000 1.066 67 V CB 1.065 32.867 31.823 -0.035 0.000 0.968 67 V HN 0.739 nan 8.190 nan 0.000 0.483 68 E N 3.033 123.215 120.200 -0.030 0.000 2.370 68 E HA 0.501 4.852 4.350 0.002 0.000 0.259 68 E C 0.923 177.489 176.600 -0.057 0.000 0.947 68 E CA -0.953 55.422 56.400 -0.040 0.000 0.809 68 E CB 1.563 31.238 29.700 -0.041 0.000 1.300 68 E HN 0.637 nan 8.360 nan 0.000 0.419 69 R N 0.074 120.514 120.500 -0.099 0.000 2.105 69 R HA -0.124 4.217 4.340 0.002 0.000 0.239 69 R C 1.972 178.202 176.300 -0.117 0.000 1.135 69 R CA 1.858 57.877 56.100 -0.136 0.000 0.967 69 R CB -0.243 29.892 30.300 -0.274 0.000 0.861 69 R HN 0.485 nan 8.270 nan 0.000 0.442 70 S N 0.537 116.169 115.700 -0.112 0.000 2.474 70 S HA -0.087 4.384 4.470 0.002 0.000 0.235 70 S C 1.157 175.733 174.600 -0.040 0.000 0.997 70 S CA 1.010 59.159 58.200 -0.086 0.000 0.949 70 S CB 0.026 63.181 63.200 -0.076 0.000 0.766 70 S HN 0.200 nan 8.310 nan 0.000 0.517 71 D N 2.209 122.601 120.400 -0.013 0.000 2.317 71 D HA 0.229 4.870 4.640 0.002 0.000 0.211 71 D C 0.907 177.277 176.300 0.117 0.000 0.966 71 D CA 0.612 54.645 54.000 0.055 0.000 0.876 71 D CB -0.185 40.632 40.800 0.029 0.000 0.927 71 D HN 0.593 nan 8.370 nan 0.000 0.519 72 A N 0.515 123.362 122.820 0.046 0.000 2.477 72 A HA 0.509 4.830 4.320 0.002 0.000 0.246 72 A C 0.883 178.479 177.584 0.020 0.000 1.078 72 A CA 0.772 52.845 52.037 0.060 0.000 0.770 72 A CB 0.472 19.474 19.000 0.002 0.000 1.011 72 A HN 0.257 nan 8.150 nan 0.000 0.494 73 G N 1.285 110.113 108.800 0.047 0.000 2.317 73 G HA2 0.429 4.390 3.960 0.002 0.000 0.293 73 G HA3 0.429 4.390 3.960 0.002 0.000 0.293 73 G C -1.278 173.558 174.900 -0.107 0.000 1.287 73 G CA -1.127 43.884 45.100 -0.148 0.000 0.850 73 G HN 0.784 nan 8.290 nan 0.000 0.515 74 R N 0.020 120.372 120.500 -0.247 0.000 2.207 74 R HA 0.531 4.872 4.340 0.002 0.000 0.334 74 R C -1.340 175.035 176.300 0.126 0.000 1.013 74 R CA -0.321 55.766 56.100 -0.022 0.000 0.858 74 R CB 0.997 31.253 30.300 -0.074 0.000 1.094 74 R HN 0.457 nan 8.270 nan 0.000 0.457 75 Y N 2.409 122.919 120.300 0.349 0.000 2.429 75 Y HA 0.485 5.036 4.550 0.001 0.000 0.342 75 Y C -0.153 176.143 175.900 0.658 0.000 1.004 75 Y CA -0.602 57.710 58.100 0.353 0.000 1.075 75 Y CB 1.406 40.047 38.460 0.302 0.000 1.214 75 Y HN 0.670 nan 8.280 nan 0.000 0.455 76 W N 0.139 121.745 121.300 0.509 0.000 2.959 76 W HA 0.729 5.390 4.660 0.001 0.000 0.358 76 W C -2.331 174.093 176.519 -0.160 0.000 1.228 76 W CA -1.496 55.958 57.345 0.183 0.000 1.183 76 W CB 0.315 29.839 29.460 0.107 0.000 1.467 76 W HN 0.514 nan 8.180 nan 0.000 0.578 77 c N 2.773 121.262 118.600 -0.184 0.000 2.341 77 c HA 0.710 5.282 4.570 0.002 0.000 0.338 77 c C -0.101 173.982 174.090 -0.010 0.000 1.257 77 c CA -0.358 55.734 56.329 -0.395 0.000 1.883 77 c CB 0.612 42.762 42.510 -0.600 0.000 2.334 77 c HN 0.578 nan 8.230 nan 0.000 0.524 78 Q N 1.696 121.455 119.800 -0.070 0.000 2.413 78 Q HA 0.854 5.195 4.340 0.002 0.000 0.276 78 Q C -1.136 174.804 176.000 -0.100 0.000 1.099 78 Q CA -0.674 55.134 55.803 0.009 0.000 0.814 78 Q CB 1.825 30.624 28.738 0.101 0.000 1.379 78 Q HN 0.632 nan 8.270 nan 0.000 0.436 79 V N -1.690 118.173 119.914 -0.086 0.000 2.656 79 V HA 0.542 4.663 4.120 0.002 0.000 0.307 79 V C -0.590 175.451 176.094 -0.088 0.000 1.051 79 V CA -0.868 61.355 62.300 -0.130 0.000 0.893 79 V CB 1.755 33.484 31.823 -0.157 0.000 0.999 79 V HN 0.978 nan 8.190 nan 0.000 0.426 80 E N 2.959 123.101 120.200 -0.096 0.000 2.354 80 E HA 0.161 4.512 4.350 0.002 0.000 0.269 80 E C 0.489 177.050 176.600 -0.066 0.000 1.036 80 E CA 0.913 57.272 56.400 -0.068 0.000 0.876 80 E CB 0.617 30.278 29.700 -0.064 0.000 1.009 80 E HN 1.076 nan 8.360 nan 0.000 0.416 81 D N 2.239 122.611 120.400 -0.047 0.000 4.426 81 D HA -0.360 4.282 4.640 0.002 0.000 0.191 81 D C 1.121 177.395 176.300 -0.043 0.000 0.908 81 D CA 2.419 56.394 54.000 -0.042 0.000 2.019 81 D CB -1.269 39.504 40.800 -0.046 0.000 1.119 81 D HN 0.843 nan 8.370 nan 0.000 0.419 82 G N 0.254 109.020 108.800 -0.056 0.000 4.754 82 G HA2 -0.177 3.784 3.960 0.002 0.000 0.222 82 G HA3 -0.177 3.784 3.960 0.002 0.000 0.222 82 G C 1.857 176.731 174.900 -0.044 0.000 1.377 82 G CA 1.978 47.044 45.100 -0.056 0.000 0.942 82 G HN 1.855 nan 8.290 nan 0.000 0.671 83 G N -0.259 108.520 108.800 -0.035 0.000 2.565 83 G HA2 -0.263 3.698 3.960 0.002 0.000 0.295 83 G HA3 -0.263 3.698 3.960 0.002 0.000 0.295 83 G C 0.649 175.532 174.900 -0.028 0.000 1.165 83 G CA 1.167 46.249 45.100 -0.029 0.000 0.977 83 G HN 1.368 nan 8.290 nan 0.000 0.546 84 E N 2.010 122.195 120.200 -0.026 0.000 2.512 84 E HA 0.138 4.489 4.350 0.002 0.000 0.195 84 E C 1.125 177.709 176.600 -0.027 0.000 1.083 84 E CA 0.644 57.030 56.400 -0.024 0.000 0.873 84 E CB -0.465 29.224 29.700 -0.020 0.000 0.897 84 E HN 0.451 nan 8.360 nan 0.000 0.514 85 T N 2.451 116.987 114.554 -0.031 0.000 2.831 85 T HA -0.002 4.349 4.350 0.002 0.000 0.291 85 T C 0.342 175.023 174.700 -0.033 0.000 0.981 85 T CA 0.348 62.428 62.100 -0.033 0.000 1.174 85 T CB 0.399 69.239 68.868 -0.046 0.000 0.929 85 T HN 0.033 nan 8.240 nan 0.000 0.532 86 E N 3.263 123.445 120.200 -0.031 0.000 2.223 86 E HA 0.307 4.658 4.350 0.002 0.000 0.282 86 E C -0.189 176.394 176.600 -0.028 0.000 1.046 86 E CA -0.140 56.240 56.400 -0.033 0.000 0.857 86 E CB 0.794 30.468 29.700 -0.043 0.000 1.055 86 E HN 0.535 nan 8.360 nan 0.000 0.409 87 I N 1.995 122.549 120.570 -0.026 0.000 2.433 87 I HA 0.145 4.316 4.170 0.002 0.000 0.292 87 I C 0.424 176.536 176.117 -0.008 0.000 1.001 87 I CA -0.834 60.455 61.300 -0.018 0.000 1.119 87 I CB 1.956 39.943 38.000 -0.021 0.000 1.289 87 I HN 0.389 nan 8.210 nan 0.000 0.438 88 S N 4.138 119.843 115.700 0.007 0.000 2.558 88 S HA -0.057 4.414 4.470 0.002 0.000 0.297 88 S C 0.238 174.863 174.600 0.042 0.000 1.283 88 S CA -0.254 57.964 58.200 0.029 0.000 1.044 88 S CB 0.133 63.363 63.200 0.050 0.000 0.789 88 S HN 0.406 nan 8.310 nan 0.000 0.500 89 Q N 1.909 121.737 119.800 0.047 0.000 2.421 89 Q HA 0.236 4.577 4.340 0.002 0.000 0.255 89 Q C -2.096 173.991 176.000 0.146 0.000 1.013 89 Q CA -1.544 54.291 55.803 0.053 0.000 0.895 89 Q CB -0.425 28.329 28.738 0.028 0.000 1.271 89 Q HN 0.395 nan 8.270 nan 0.000 0.460 90 P HA -0.006 nan 4.420 nan 0.000 0.267 90 P C -0.735 176.804 177.300 0.399 0.000 1.200 90 P CA -0.103 63.230 63.100 0.389 0.000 0.772 90 P CB 0.494 32.440 31.700 0.409 0.000 0.855 91 V N 3.869 124.085 119.914 0.503 0.000 2.435 91 V HA 0.429 4.550 4.120 0.002 0.000 0.290 91 V C -1.326 175.137 176.094 0.616 0.000 1.030 91 V CA -0.629 61.937 62.300 0.443 0.000 0.881 91 V CB 0.334 32.351 31.823 0.323 0.000 0.983 91 V HN 0.384 nan 8.190 nan 0.000 0.445 92 W N 6.994 128.413 121.300 0.199 0.000 2.367 92 W HA 0.458 5.118 4.660 0.001 0.000 0.329 92 W C -0.171 176.443 176.519 0.158 0.000 1.066 92 W CA -1.017 56.441 57.345 0.188 0.000 1.435 92 W CB 0.968 30.503 29.460 0.124 0.000 1.296 92 W HN 0.472 nan 8.180 nan 0.000 0.401 93 L N 4.660 126.096 121.223 0.355 0.000 2.313 93 L HA 0.454 4.795 4.340 0.002 0.000 0.282 93 L C 0.201 177.173 176.870 0.170 0.000 1.092 93 L CA 0.670 55.641 54.840 0.218 0.000 0.831 93 L CB 0.486 42.640 42.059 0.159 0.000 1.159 93 L HN 0.172 nan 8.230 nan 0.000 0.442 94 T N 4.677 119.311 114.554 0.133 0.000 2.797 94 T HA 0.557 4.908 4.350 0.002 0.000 0.279 94 T C -0.699 174.033 174.700 0.054 0.000 0.991 94 T CA -0.406 61.751 62.100 0.094 0.000 0.979 94 T CB 1.529 70.464 68.868 0.111 0.000 0.943 94 T HN 0.330 nan 8.240 nan 0.000 0.444 95 V N 3.915 123.847 119.914 0.030 0.000 2.357 95 V HA 0.357 4.478 4.120 0.002 0.000 0.284 95 V C 0.225 176.322 176.094 0.006 0.000 1.018 95 V CA -0.717 61.589 62.300 0.010 0.000 0.841 95 V CB 1.301 33.120 31.823 -0.007 0.000 0.991 95 V HN 0.831 nan 8.190 nan 0.000 0.437 96 E N 2.446 122.652 120.200 0.010 0.000 2.248 96 E HA 0.786 5.137 4.350 0.002 0.000 0.272 96 E C 0.291 176.896 176.600 0.009 0.000 1.008 96 E CA -0.094 56.312 56.400 0.010 0.000 0.856 96 E CB 2.273 31.981 29.700 0.013 0.000 1.120 96 E HN 0.888 nan 8.360 nan 0.000 0.397 97 G N -0.001 108.806 108.800 0.012 0.000 2.325 97 G HA2 0.251 4.212 3.960 0.002 0.000 0.295 97 G HA3 0.251 4.212 3.960 0.002 0.000 0.295 97 G C -0.593 174.323 174.900 0.027 0.000 1.274 97 G CA -0.311 44.802 45.100 0.021 0.000 0.857 97 G HN 0.502 nan 8.290 nan 0.000 0.499 98 V N -1.209 118.732 119.914 0.045 0.000 3.237 98 V HA 0.587 4.709 4.120 0.002 0.000 0.305 98 V C -2.154 173.971 176.094 0.051 0.000 1.096 98 V CA -1.268 61.064 62.300 0.054 0.000 1.130 98 V CB 0.382 32.253 31.823 0.081 0.000 1.048 98 V HN 0.563 nan 8.190 nan 0.000 0.484 99 P HA 0.234 nan 4.420 nan 0.000 0.269 99 P C -1.092 176.221 177.300 0.022 0.000 1.209 99 P CA 0.160 63.234 63.100 -0.043 0.000 0.776 99 P CB 0.159 31.756 31.700 -0.173 0.000 0.876 100 F N 2.918 122.777 119.950 -0.151 0.000 2.458 100 F HA 0.512 5.040 4.527 0.001 0.000 0.336 100 F C -0.969 174.726 175.800 -0.176 0.000 1.114 100 F CA -1.216 56.742 58.000 -0.070 0.000 0.987 100 F CB 0.565 39.553 39.000 -0.021 0.000 1.130 100 F HN 0.101 nan 8.300 nan 0.000 0.458 101 F N 4.493 124.017 119.950 -0.709 0.000 2.438 101 F HA 0.178 4.706 4.527 0.002 0.000 0.360 101 F C 1.637 176.965 175.800 -0.786 0.000 1.118 101 F CA -0.000 57.661 58.000 -0.564 0.000 1.164 101 F CB 0.957 39.733 39.000 -0.374 0.000 1.131 101 F HN 0.633 nan 8.300 nan 0.000 0.527 102 T N -0.807 113.591 114.554 -0.259 0.000 2.985 102 T HA 0.089 4.440 4.350 0.002 0.000 0.266 102 T C 0.474 175.171 174.700 -0.004 0.000 1.076 102 T CA 0.396 62.457 62.100 -0.066 0.000 1.135 102 T CB -0.098 68.801 68.868 0.053 0.000 0.890 102 T HN 0.158 nan 8.240 nan 0.000 0.480 103 V N 2.453 122.391 119.914 0.039 0.000 2.409 103 V HA 0.389 4.510 4.120 0.002 0.000 0.290 103 V C -0.544 175.611 176.094 0.100 0.000 1.017 103 V CA -1.134 61.208 62.300 0.071 0.000 0.841 103 V CB 1.802 33.675 31.823 0.083 0.000 1.003 103 V HN 0.275 nan 8.190 nan 0.000 0.426 104 E N 5.696 125.915 120.200 0.031 0.000 2.319 104 E HA 0.373 4.724 4.350 0.002 0.000 0.268 104 E C -2.446 174.166 176.600 0.020 0.000 1.050 104 E CA -1.892 54.485 56.400 -0.037 0.000 0.878 104 E CB 1.343 31.002 29.700 -0.068 0.000 1.066 104 E HN 0.380 nan 8.360 nan 0.000 0.406 105 P HA 0.120 nan 4.420 nan 0.000 0.271 105 P C -0.707 176.648 177.300 0.092 0.000 1.216 105 P CA -0.006 63.178 63.100 0.140 0.000 0.776 105 P CB 0.701 32.540 31.700 0.231 0.000 0.881 106 K N 1.705 122.162 120.400 0.096 0.000 2.110 106 K HA 0.305 4.626 4.320 0.002 0.000 0.263 106 K C -0.175 176.461 176.600 0.060 0.000 0.975 106 K CA -0.725 55.598 56.287 0.060 0.000 0.895 106 K CB 0.674 33.201 32.500 0.044 0.000 1.060 106 K HN 0.377 nan 8.250 nan 0.000 0.448 107 D N 2.229 122.666 120.400 0.062 0.000 2.382 107 D HA 0.196 4.837 4.640 0.002 0.000 0.245 107 D C -0.271 176.052 176.300 0.039 0.000 1.120 107 D CA 0.199 54.254 54.000 0.091 0.000 0.890 107 D CB 0.604 41.492 40.800 0.147 0.000 1.201 107 D HN 0.228 nan 8.370 nan 0.000 0.433 108 L N 0.468 121.703 121.223 0.020 0.000 2.354 108 L HA 0.727 5.068 4.340 0.002 0.000 0.264 108 L C -0.283 176.563 176.870 -0.039 0.000 1.008 108 L CA -1.334 53.461 54.840 -0.075 0.000 0.819 108 L CB 1.921 43.834 42.059 -0.243 0.000 1.339 108 L HN 0.287 nan 8.230 nan 0.000 0.420 109 A N 1.897 124.657 122.820 -0.100 0.000 2.287 109 A HA 0.782 5.104 4.320 0.002 0.000 0.317 109 A C -0.554 176.968 177.584 -0.104 0.000 1.220 109 A CA -0.540 51.440 52.037 -0.095 0.000 0.835 109 A CB 1.244 20.168 19.000 -0.127 0.000 1.180 109 A HN 0.558 nan 8.150 nan 0.000 0.500 110 V N 0.078 119.930 119.914 -0.104 0.000 3.001 110 V HA 0.876 4.997 4.120 0.002 0.000 0.314 110 V C -3.006 173.078 176.094 -0.017 0.000 1.099 110 V CA -2.658 59.594 62.300 -0.081 0.000 0.989 110 V CB 1.809 33.542 31.823 -0.151 0.000 1.040 110 V HN 0.632 nan 8.190 nan 0.000 0.434 111 P HA 0.447 nan 4.420 nan 0.000 0.276 111 P C -2.900 174.431 177.300 0.050 0.000 1.252 111 P CA -1.935 61.181 63.100 0.026 0.000 0.802 111 P CB -0.359 31.355 31.700 0.025 0.000 1.035 112 P HA 0.052 nan 4.420 nan 0.000 0.269 112 P C -0.287 177.054 177.300 0.068 0.000 1.209 112 P CA 0.279 63.416 63.100 0.062 0.000 0.776 112 P CB -0.380 31.347 31.700 0.045 0.000 0.876 113 N N -1.677 117.074 118.700 0.084 0.000 2.693 113 N HA -0.203 4.538 4.740 0.002 0.000 0.249 113 N C -0.279 175.274 175.510 0.071 0.000 1.119 113 N CA 0.863 53.955 53.050 0.070 0.000 0.717 113 N CB -1.565 36.948 38.487 0.044 0.000 1.071 113 N HN 0.610 nan 8.380 nan 0.000 0.555 114 A N 0.177 123.061 122.820 0.107 0.000 2.305 114 A HA 0.620 4.941 4.320 0.002 0.000 0.322 114 A C -2.059 175.626 177.584 0.169 0.000 1.187 114 A CA -1.401 50.701 52.037 0.108 0.000 0.825 114 A CB 0.912 19.971 19.000 0.099 0.000 1.164 114 A HN 0.015 nan 8.150 nan 0.000 0.498 115 P HA 0.482 nan 4.420 nan 0.000 0.272 115 P C -0.904 176.476 177.300 0.134 0.000 1.223 115 P CA 0.304 63.409 63.100 0.007 0.000 0.784 115 P CB 0.404 32.078 31.700 -0.043 0.000 0.923 116 F N -2.025 117.874 119.950 -0.085 0.000 2.741 116 F HA 0.626 5.155 4.527 0.003 0.000 0.313 116 F C -1.417 174.284 175.800 -0.165 0.000 1.153 116 F CA -1.249 56.685 58.000 -0.109 0.000 0.931 116 F CB 1.529 40.465 39.000 -0.106 0.000 1.335 116 F HN 0.311 nan 8.300 nan 0.000 0.460 117 Q N 1.886 121.716 119.800 0.049 0.000 2.323 117 Q HA 0.726 5.067 4.340 0.002 0.000 0.271 117 Q C -2.133 173.842 176.000 -0.043 0.000 1.048 117 Q CA -0.717 55.022 55.803 -0.106 0.000 0.792 117 Q CB 2.452 31.142 28.738 -0.081 0.000 1.280 117 Q HN 0.870 nan 8.270 nan 0.000 0.441 118 L N 1.640 122.738 121.223 -0.208 0.000 2.313 118 L HA 0.766 5.107 4.340 0.002 0.000 0.268 118 L C -0.445 176.413 176.870 -0.020 0.000 1.010 118 L CA -0.802 53.967 54.840 -0.119 0.000 0.814 118 L CB 2.154 44.069 42.059 -0.240 0.000 1.304 118 L HN 0.821 nan 8.230 nan 0.000 0.441 119 S N -0.337 115.535 115.700 0.286 0.000 2.550 119 S HA 0.808 5.279 4.470 0.002 0.000 0.270 119 S C -0.935 173.927 174.600 0.436 0.000 1.145 119 S CA -0.872 57.572 58.200 0.407 0.000 0.852 119 S CB 1.570 64.888 63.200 0.197 0.000 1.119 119 S HN 0.911 nan 8.310 nan 0.000 0.465 120 c N -0.019 118.805 118.600 0.374 0.000 3.086 120 c HA 0.916 5.487 4.570 0.002 0.000 0.311 120 c C -1.201 172.992 174.090 0.172 0.000 1.260 120 c CA -0.590 55.860 56.329 0.201 0.000 1.426 120 c CB 0.735 43.273 42.510 0.046 0.000 1.826 120 c HN 1.043 nan 8.230 nan 0.000 0.474 121 E N 0.651 120.943 120.200 0.153 0.000 2.272 121 E HA 0.708 5.059 4.350 0.002 0.000 0.269 121 E C -0.774 175.754 176.600 -0.120 0.000 0.877 121 E CA -0.391 56.029 56.400 0.032 0.000 0.755 121 E CB 2.394 32.114 29.700 0.033 0.000 1.192 121 E HN 1.121 nan 8.360 nan 0.000 0.422 122 A N 1.767 124.409 122.820 -0.296 0.000 2.475 122 A HA 0.781 5.102 4.320 0.002 0.000 0.301 122 A C -0.800 176.634 177.584 -0.250 0.000 1.059 122 A CA -0.704 51.016 52.037 -0.528 0.000 0.710 122 A CB 1.434 19.743 19.000 -1.153 0.000 1.288 122 A HN 0.398 nan 8.150 nan 0.000 0.408 123 V N -0.635 119.186 119.914 -0.155 0.000 3.102 123 V HA 1.001 5.122 4.120 0.002 0.000 0.312 123 V C 0.523 176.604 176.094 -0.022 0.000 1.135 123 V CA 0.073 62.344 62.300 -0.049 0.000 1.022 123 V CB 1.250 33.088 31.823 0.025 0.000 1.056 123 V HN 1.470 nan 8.190 nan 0.000 0.436 124 G N 0.947 109.737 108.800 -0.016 0.000 2.783 124 G HA2 0.643 4.604 3.960 0.002 0.000 0.182 124 G HA3 0.643 4.604 3.960 0.002 0.000 0.182 124 G C -2.442 172.464 174.900 0.010 0.000 1.516 124 G CA -0.770 44.326 45.100 -0.007 0.000 1.079 124 G HN 0.791 nan 8.290 nan 0.000 0.573 125 P HA 0.352 nan 4.420 nan 0.000 0.278 125 P C -2.681 174.619 177.300 -0.001 0.000 1.258 125 P CA -1.547 61.555 63.100 0.004 0.000 0.811 125 P CB 1.155 32.865 31.700 0.017 0.000 1.063 126 P HA 0.183 nan 4.420 nan 0.000 0.274 126 P C -0.291 176.992 177.300 -0.028 0.000 1.237 126 P CA 0.164 63.256 63.100 -0.014 0.000 0.793 126 P CB 0.758 32.446 31.700 -0.020 0.000 0.977 127 E N 1.181 121.368 120.200 -0.022 0.000 2.222 127 E HA 0.449 4.800 4.350 0.002 0.000 0.267 127 E C -1.750 174.830 176.600 -0.034 0.000 0.963 127 E CA -1.495 54.888 56.400 -0.029 0.000 0.837 127 E CB 0.330 30.022 29.700 -0.013 0.000 1.183 127 E HN 0.475 nan 8.360 nan 0.000 0.403 128 P HA 0.335 nan 4.420 nan 0.000 0.281 128 P C -0.743 176.514 177.300 -0.073 0.000 1.264 128 P CA -0.557 62.517 63.100 -0.044 0.000 0.824 128 P CB 0.855 32.537 31.700 -0.031 0.000 1.092 129 V N 0.791 120.665 119.914 -0.067 0.000 2.459 129 V HA 0.478 4.600 4.120 0.002 0.000 0.295 129 V C 0.608 176.669 176.094 -0.054 0.000 1.029 129 V CA -0.367 61.882 62.300 -0.084 0.000 0.874 129 V CB 1.395 33.154 31.823 -0.107 0.000 0.985 129 V HN 0.916 nan 8.190 nan 0.000 0.438 130 T N 2.643 117.179 114.554 -0.030 0.000 2.912 130 T HA 0.847 5.198 4.350 0.002 0.000 0.288 130 T C -0.740 173.971 174.700 0.019 0.000 1.030 130 T CA -0.645 61.461 62.100 0.010 0.000 1.020 130 T CB 1.786 70.681 68.868 0.045 0.000 1.056 130 T HN 0.341 nan 8.240 nan 0.000 0.480 131 I N 1.471 122.048 120.570 0.012 0.000 2.608 131 I HA 0.593 4.764 4.170 0.002 0.000 0.295 131 I C -0.773 175.329 176.117 -0.025 0.000 1.049 131 I CA -1.286 60.005 61.300 -0.015 0.000 1.063 131 I CB 2.415 40.384 38.000 -0.052 0.000 1.248 131 I HN 0.433 nan 8.210 nan 0.000 0.424 132 V N 4.161 124.029 119.914 -0.078 0.000 2.715 132 V HA 0.391 4.512 4.120 0.002 0.000 0.310 132 V C -1.241 174.716 176.094 -0.229 0.000 1.054 132 V CA -0.557 61.657 62.300 -0.142 0.000 0.928 132 V CB 2.108 33.785 31.823 -0.243 0.000 1.007 132 V HN 0.588 nan 8.190 nan 0.000 0.437 133 W N 2.445 123.635 121.300 -0.184 0.000 2.433 133 W HA 0.574 5.233 4.660 -0.001 0.000 0.315 133 W C -0.850 175.533 176.519 -0.227 0.000 1.087 133 W CA -0.200 57.101 57.345 -0.074 0.000 1.205 133 W CB 1.287 30.765 29.460 0.031 0.000 1.288 133 W HN 0.504 nan 8.180 nan 0.000 0.504 134 W N 3.755 125.235 121.300 0.300 0.000 2.478 134 W HA 0.507 5.170 4.660 0.005 0.000 0.318 134 W C 0.133 176.755 176.519 0.171 0.000 1.062 134 W CA -1.128 56.324 57.345 0.177 0.000 1.210 134 W CB 1.157 30.660 29.460 0.073 0.000 1.325 134 W HN 0.008 nan 8.180 nan 0.000 0.496 135 R N 3.044 123.703 120.500 0.264 0.000 2.337 135 R HA 0.550 4.891 4.340 0.002 0.000 0.319 135 R C 0.872 177.132 176.300 -0.067 0.000 0.954 135 R CA 0.481 56.512 56.100 -0.116 0.000 0.840 135 R CB 0.568 30.749 30.300 -0.198 0.000 1.164 135 R HN 0.787 nan 8.270 nan 0.000 0.472 136 G N 2.675 111.399 108.800 -0.126 0.000 2.602 136 G HA2 -0.445 3.516 3.960 0.002 0.000 0.310 136 G HA3 -0.445 3.516 3.960 0.002 0.000 0.310 136 G C 0.484 175.394 174.900 0.016 0.000 1.183 136 G CA 0.832 45.895 45.100 -0.062 0.000 0.979 136 G HN 0.748 nan 8.290 nan 0.000 0.545 137 T N -2.215 112.367 114.554 0.047 0.000 3.228 137 T HA 0.558 4.909 4.350 0.002 0.000 0.278 137 T C 0.333 175.221 174.700 0.313 0.000 1.014 137 T CA 1.045 63.182 62.100 0.061 0.000 0.904 137 T CB 0.469 69.319 68.868 -0.031 0.000 1.110 137 T HN 0.750 nan 8.240 nan 0.000 0.541 138 T N 2.503 117.279 114.554 0.370 0.000 2.771 138 T HA 0.396 4.747 4.350 0.002 0.000 0.281 138 T C -0.367 174.492 174.700 0.266 0.000 0.982 138 T CA -0.729 61.551 62.100 0.300 0.000 0.978 138 T CB 1.810 70.755 68.868 0.128 0.000 0.930 138 T HN 0.293 nan 8.240 nan 0.000 0.447 139 K N 4.384 124.781 120.400 -0.005 0.000 2.383 139 K HA 0.171 4.492 4.320 0.002 0.000 0.286 139 K C 0.242 176.740 176.600 -0.170 0.000 1.051 139 K CA -0.400 55.606 56.287 -0.469 0.000 0.974 139 K CB 0.208 32.324 32.500 -0.639 0.000 0.968 139 K HN 0.337 nan 8.250 nan 0.000 0.475 140 I N 2.996 123.501 120.570 -0.108 0.000 3.700 140 I HA 0.155 4.326 4.170 0.002 0.000 0.232 140 I C 1.357 177.458 176.117 -0.027 0.000 1.033 140 I CA 0.525 61.813 61.300 -0.019 0.000 1.525 140 I CB -1.423 36.612 38.000 0.058 0.000 1.411 140 I HN 0.750 nan 8.210 nan 0.000 0.458 141 G N -0.713 108.114 108.800 0.046 0.000 2.462 141 G HA2 0.530 4.491 3.960 0.002 0.000 0.319 141 G HA3 0.530 4.491 3.960 0.002 0.000 0.319 141 G C -0.027 174.917 174.900 0.073 0.000 1.171 141 G CA 0.135 45.280 45.100 0.075 0.000 0.920 141 G HN 0.790 nan 8.290 nan 0.000 0.499 142 G N -0.017 108.822 108.800 0.064 0.000 2.760 142 G HA2 0.015 3.976 3.960 0.002 0.000 0.246 142 G HA3 0.015 3.976 3.960 0.002 0.000 0.246 142 G C -2.717 172.177 174.900 -0.011 0.000 1.359 142 G CA -0.409 44.713 45.100 0.037 0.000 0.861 142 G HN 0.817 nan 8.290 nan 0.000 0.541 143 P HA 0.611 nan 4.420 nan 0.000 0.276 143 P C -0.073 177.245 177.300 0.031 0.000 1.235 143 P CA 0.670 63.780 63.100 0.017 0.000 0.772 143 P CB 1.339 33.056 31.700 0.028 0.000 0.871 144 A N 4.474 127.320 122.820 0.043 0.000 2.566 144 A HA 0.802 5.123 4.320 0.002 0.000 0.292 144 A C -2.800 174.808 177.584 0.040 0.000 1.112 144 A CA -1.767 50.298 52.037 0.045 0.000 0.707 144 A CB 1.069 20.107 19.000 0.063 0.000 1.302 144 A HN 0.356 nan 8.150 nan 0.000 0.409 145 P HA 0.179 nan 4.420 nan 0.000 0.272 145 P C 0.042 177.358 177.300 0.027 0.000 1.240 145 P CA 0.056 63.168 63.100 0.020 0.000 0.791 145 P CB 0.883 32.593 31.700 0.017 0.000 0.978 146 S N 1.030 116.734 115.700 0.006 0.000 2.562 146 S HA 0.430 4.901 4.470 0.002 0.000 0.275 146 S C -1.921 172.691 174.600 0.020 0.000 1.281 146 S CA -1.262 56.943 58.200 0.008 0.000 1.045 146 S CB -0.532 62.646 63.200 -0.037 0.000 0.962 146 S HN 0.311 nan 8.310 nan 0.000 0.503 147 P HA 0.306 nan 4.420 nan 0.000 0.276 147 P C -1.086 176.274 177.300 0.100 0.000 1.244 147 P CA -0.500 62.637 63.100 0.062 0.000 0.801 147 P CB 1.065 32.803 31.700 0.063 0.000 1.006 148 S N 0.232 116.029 115.700 0.162 0.000 2.500 148 S HA 0.592 5.063 4.470 0.002 0.000 0.301 148 S C -0.480 174.334 174.600 0.356 0.000 1.092 148 S CA -0.648 57.714 58.200 0.269 0.000 1.030 148 S CB 0.599 64.007 63.200 0.346 0.000 1.031 148 S HN 0.397 nan 8.310 nan 0.000 0.483 149 V N 3.039 123.099 119.914 0.244 0.000 2.864 149 V HA 0.869 4.990 4.120 0.002 0.000 0.314 149 V C -1.150 174.849 176.094 -0.159 0.000 1.073 149 V CA -0.973 61.382 62.300 0.092 0.000 0.956 149 V CB 1.589 33.417 31.823 0.009 0.000 1.023 149 V HN 0.741 nan 8.190 nan 0.000 0.435 150 L N 3.411 124.321 121.223 -0.522 0.000 2.372 150 L HA 0.626 4.967 4.340 0.002 0.000 0.274 150 L C -0.551 175.989 176.870 -0.551 0.000 0.988 150 L CA -0.110 54.253 54.840 -0.794 0.000 0.833 150 L CB 1.480 42.530 42.059 -1.681 0.000 1.236 150 L HN 0.870 nan 8.230 nan 0.000 0.410 151 N N 3.882 122.342 118.700 -0.399 0.000 2.419 151 N HA 0.576 5.317 4.740 0.002 0.000 0.264 151 N C -1.273 173.981 175.510 -0.427 0.000 1.031 151 N CA -0.545 52.288 53.050 -0.360 0.000 0.951 151 N CB 1.757 40.105 38.487 -0.232 0.000 1.101 151 N HN 0.309 nan 8.380 nan 0.000 0.488 152 V N 1.229 120.768 119.914 -0.626 0.000 2.495 152 V HA 0.230 4.351 4.120 0.002 0.000 0.298 152 V C 1.395 177.137 176.094 -0.586 0.000 1.031 152 V CA -0.756 61.123 62.300 -0.701 0.000 0.871 152 V CB 1.402 32.497 31.823 -1.214 0.000 0.988 152 V HN 0.876 nan 8.190 nan 0.000 0.432 153 T N 0.494 114.860 114.554 -0.313 0.000 2.867 153 T HA 0.329 4.680 4.350 0.002 0.000 0.268 153 T C 0.837 175.471 174.700 -0.111 0.000 1.057 153 T CA 0.873 62.868 62.100 -0.174 0.000 1.136 153 T CB 0.071 68.881 68.868 -0.098 0.000 0.874 153 T HN 1.524 nan 8.240 nan 0.000 0.466 154 G N -0.065 108.680 108.800 -0.092 0.000 2.339 154 G HA2 0.430 4.391 3.960 0.002 0.000 0.302 154 G HA3 0.430 4.391 3.960 0.002 0.000 0.302 154 G C -1.441 173.577 174.900 0.196 0.000 1.425 154 G CA -0.470 44.698 45.100 0.114 0.000 0.899 154 G HN 1.063 nan 8.290 nan 0.000 0.619 155 V N -2.869 117.215 119.914 0.284 0.000 3.078 155 V HA 0.924 5.045 4.120 0.002 0.000 0.311 155 V C 0.688 176.866 176.094 0.141 0.000 1.138 155 V CA 0.370 62.805 62.300 0.226 0.000 1.007 155 V CB 1.632 33.639 31.823 0.307 0.000 1.045 155 V HN 1.856 nan 8.190 nan 0.000 0.432 156 T N -1.375 113.237 114.554 0.097 0.000 3.040 156 T HA 0.371 4.722 4.350 0.002 0.000 0.266 156 T C 0.268 175.001 174.700 0.054 0.000 1.005 156 T CA 0.564 62.703 62.100 0.066 0.000 0.906 156 T CB -0.260 68.637 68.868 0.048 0.000 1.082 156 T HN 1.210 nan 8.240 nan 0.000 0.531 157 Q N -0.052 119.783 119.800 0.059 0.000 2.565 157 Q HA 0.640 4.981 4.340 0.002 0.000 0.294 157 Q C -1.403 174.623 176.000 0.043 0.000 1.005 157 Q CA -1.026 54.802 55.803 0.041 0.000 0.771 157 Q CB 1.050 29.802 28.738 0.024 0.000 1.486 157 Q HN -0.036 nan 8.270 nan 0.000 0.422 158 S N 1.039 116.751 115.700 0.020 0.000 2.546 158 S HA 0.267 4.738 4.470 0.002 0.000 0.290 158 S C -0.593 173.989 174.600 -0.030 0.000 1.290 158 S CA 0.320 58.511 58.200 -0.015 0.000 1.069 158 S CB 0.299 63.465 63.200 -0.057 0.000 0.846 158 S HN 0.527 nan 8.310 nan 0.000 0.495 162 S N 0.404 116.367 115.700 0.438 0.000 2.579 162 S HA 0.855 5.326 4.470 0.002 0.000 0.272 162 S C -1.360 173.251 174.600 0.018 0.000 1.141 162 S CA -0.838 57.462 58.200 0.167 0.000 0.843 162 S CB 1.742 64.984 63.200 0.070 0.000 1.122 162 S HN 0.712 nan 8.310 nan 0.000 0.468 163 c N 1.211 119.610 118.600 -0.335 0.000 2.366 163 c HA 0.788 5.359 4.570 0.002 0.000 0.345 163 c C 0.209 174.270 174.090 -0.048 0.000 1.209 163 c CA -0.360 55.713 56.329 -0.426 0.000 2.050 163 c CB 0.509 42.650 42.510 -0.615 0.000 2.359 163 c HN 1.011 nan 8.230 nan 0.000 0.527 164 E N 1.177 121.448 120.200 0.119 0.000 2.185 164 E HA 0.601 4.952 4.350 0.002 0.000 0.261 164 E C -0.772 175.962 176.600 0.223 0.000 0.879 164 E CA -0.173 56.382 56.400 0.258 0.000 0.756 164 E CB 1.107 31.048 29.700 0.403 0.000 1.152 164 E HN 0.862 nan 8.360 nan 0.000 0.416 165 A N 3.924 126.911 122.820 0.278 0.000 2.312 165 A HA 0.541 4.862 4.320 0.002 0.000 0.326 165 A C -1.240 176.433 177.584 0.149 0.000 1.172 165 A CA -0.487 51.608 52.037 0.098 0.000 0.821 165 A CB 0.872 19.753 19.000 -0.199 0.000 1.166 165 A HN 0.750 nan 8.150 nan 0.000 0.493 166 H N 1.514 120.582 119.070 -0.003 0.000 2.667 166 H HA 0.603 5.160 4.556 0.001 0.000 0.353 166 H C -0.590 174.734 175.328 -0.007 0.000 1.072 166 H CA -0.816 55.239 56.048 0.012 0.000 1.214 166 H CB 1.111 30.889 29.762 0.027 0.000 1.600 166 H HN 0.861 nan 8.280 nan 0.000 0.527 167 N N 3.080 121.518 118.700 -0.438 0.000 3.343 167 N HA 0.072 4.813 4.740 0.002 0.000 0.330 167 N C 0.197 175.436 175.510 -0.451 0.000 1.560 167 N CA -0.784 52.006 53.050 -0.434 0.000 0.752 167 N CB 0.323 38.706 38.487 -0.173 0.000 1.863 167 N HN 0.469 nan 8.380 nan 0.000 0.636 168 L N -0.177 120.916 121.223 -0.216 0.000 2.079 168 L HA 0.039 4.381 4.340 0.002 0.000 0.210 168 L C 1.558 178.416 176.870 -0.022 0.000 1.081 168 L CA 1.842 56.621 54.840 -0.101 0.000 0.752 168 L CB -0.512 41.515 42.059 -0.052 0.000 0.896 168 L HN 0.506 nan 8.230 nan 0.000 0.433 169 K N -0.265 120.127 120.400 -0.015 0.000 2.432 169 K HA 0.285 4.606 4.320 0.002 0.000 0.196 169 K C 0.957 177.600 176.600 0.072 0.000 1.038 169 K CA 0.752 57.056 56.287 0.028 0.000 0.986 169 K CB 0.011 32.522 32.500 0.019 0.000 0.782 169 K HN 0.533 nan 8.250 nan 0.000 0.485 170 G N 0.064 108.937 108.800 0.122 0.000 2.225 170 G HA2 -0.061 3.900 3.960 0.002 0.000 0.203 170 G HA3 -0.061 3.900 3.960 0.002 0.000 0.203 170 G C -1.583 173.485 174.900 0.280 0.000 1.335 170 G CA -0.863 44.364 45.100 0.211 0.000 1.183 170 G HN 0.038 nan 8.290 nan 0.000 0.488 171 L N 0.787 122.122 121.223 0.185 0.000 2.362 171 L HA 0.815 5.156 4.340 0.002 0.000 0.271 171 L C 0.330 177.286 176.870 0.143 0.000 1.002 171 L CA -0.631 54.313 54.840 0.173 0.000 0.818 171 L CB 2.041 44.169 42.059 0.116 0.000 1.298 171 L HN 1.249 nan 8.230 nan 0.000 0.420 172 A N 1.574 124.498 122.820 0.174 0.000 2.414 172 A HA 0.786 5.107 4.320 0.002 0.000 0.306 172 A C -0.810 176.950 177.584 0.294 0.000 1.054 172 A CA -0.463 51.702 52.037 0.213 0.000 0.724 172 A CB 1.728 20.871 19.000 0.238 0.000 1.267 172 A HN 0.569 nan 8.150 nan 0.000 0.418 173 S N 1.183 116.988 115.700 0.175 0.000 2.554 173 S HA 0.557 5.029 4.470 0.002 0.000 0.278 173 S C 0.825 175.296 174.600 -0.214 0.000 1.242 173 S CA -0.162 58.060 58.200 0.037 0.000 1.051 173 S CB 1.251 64.433 63.200 -0.028 0.000 0.986 173 S HN 1.217 nan 8.310 nan 0.000 0.502 174 S N 2.516 117.764 115.700 -0.753 0.000 2.608 174 S HA 0.270 4.741 4.470 0.002 0.000 0.261 174 S C 0.364 174.699 174.600 -0.443 0.000 1.314 174 S CA -0.942 56.605 58.200 -1.088 0.000 0.992 174 S CB 0.144 62.574 63.200 -1.283 0.000 0.935 174 S HN 0.807 nan 8.310 nan 0.000 0.564 175 R N 0.035 120.335 120.500 -0.333 0.000 2.758 175 R HA 0.135 4.476 4.340 0.002 0.000 0.263 175 R C -0.743 175.482 176.300 -0.126 0.000 1.010 175 R CA 0.021 56.021 56.100 -0.166 0.000 1.114 175 R CB -0.658 29.577 30.300 -0.109 0.000 0.985 175 R HN 0.547 nan 8.270 nan 0.000 0.439 176 T N 2.016 116.535 114.554 -0.058 0.000 2.729 176 T HA 0.357 4.708 4.350 0.002 0.000 0.296 176 T C 0.059 174.783 174.700 0.040 0.000 0.928 176 T CA -0.136 61.965 62.100 0.000 0.000 1.045 176 T CB 1.075 69.937 68.868 -0.009 0.000 0.902 176 T HN 0.688 nan 8.240 nan 0.000 0.500 177 A N 3.843 126.730 122.820 0.111 0.000 2.388 177 A HA 0.562 4.884 4.320 0.002 0.000 0.257 177 A C 0.584 178.257 177.584 0.149 0.000 1.095 177 A CA -0.444 51.678 52.037 0.141 0.000 0.791 177 A CB 0.257 19.375 19.000 0.197 0.000 1.029 177 A HN 0.696 nan 8.150 nan 0.000 0.489 178 T N 2.050 116.648 114.554 0.073 0.000 2.779 178 T HA 0.468 4.819 4.350 0.002 0.000 0.280 178 T C -0.480 174.204 174.700 -0.026 0.000 0.987 178 T CA -0.275 61.790 62.100 -0.058 0.000 0.966 178 T CB 1.133 69.811 68.868 -0.317 0.000 0.933 178 T HN 0.395 nan 8.240 nan 0.000 0.442 179 V N 6.107 126.037 119.914 0.027 0.000 2.333 179 V HA 0.337 4.458 4.120 0.002 0.000 0.274 179 V C 0.161 176.265 176.094 0.017 0.000 1.028 179 V CA -0.759 61.550 62.300 0.015 0.000 0.851 179 V CB -0.002 31.765 31.823 -0.093 0.000 1.000 179 V HN 0.888 nan 8.190 nan 0.000 0.456 180 H N 4.173 123.209 119.070 -0.057 0.000 2.595 180 H HA 0.597 5.154 4.556 0.002 0.000 0.346 180 H C -0.603 174.698 175.328 -0.045 0.000 1.181 180 H CA -1.270 54.759 56.048 -0.031 0.000 1.242 180 H CB 1.966 31.715 29.762 -0.022 0.000 1.652 180 H HN 0.372 nan 8.280 nan 0.000 0.548 181 L N 2.285 123.576 121.223 0.114 0.000 2.380 181 L HA 0.048 4.390 4.340 0.002 0.000 0.273 181 L C 0.968 177.852 176.870 0.023 0.000 1.138 181 L CA -0.258 54.612 54.840 0.050 0.000 0.832 181 L CB 0.823 42.908 42.059 0.044 0.000 1.124 181 L HN 0.647 nan 8.230 nan 0.000 0.454 182 Q N 0.000 119.799 119.800 -0.002 0.000 2.315 182 Q HA 0.000 4.341 4.340 0.002 0.000 0.214 182 Q CA 0.000 55.791 55.803 -0.020 0.000 1.022 182 Q CB 0.000 28.723 28.738 -0.025 0.000 1.108 182 Q HN 0.000 nan 8.270 nan 0.000 0.481