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 1sk0_1_A DATA FIRST_RESID 3 DATA SEQUENCE NITIYHNPAX GTSRNTLEMI RNSGTEPTII LYLENPPSRD ELVKLIADMG DATA SEQUENCE ISVRALLAKN VEPYEQLGLA EDKFTDDQLI DFMLQHPILI NRPIVVTPLG DATA SEQUENCE TRLCRPSEVV LDILQDAQKG AFTKEDGEKV VDEAGKRL 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 3 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.502 175.510 -0.013 0.000 1.280 3 N CA 0.000 53.043 53.050 -0.012 0.000 0.885 3 N CB 0.000 38.483 38.487 -0.007 0.000 1.341 4 I N 1.730 122.287 120.570 -0.021 0.000 2.509 4 I HA 0.423 4.593 4.170 0.000 0.000 0.293 4 I C -0.285 175.810 176.117 -0.038 0.000 1.020 4 I CA -0.561 60.725 61.300 -0.024 0.000 1.088 4 I CB 2.302 40.285 38.000 -0.029 0.000 1.267 4 I HN 0.213 nan 8.210 nan 0.000 0.430 5 T N 6.471 121.004 114.554 -0.035 0.000 2.824 5 T HA 0.578 4.928 4.350 0.000 0.000 0.282 5 T C -0.693 173.969 174.700 -0.064 0.000 0.993 5 T CA -0.386 61.666 62.100 -0.081 0.000 0.967 5 T CB 1.848 70.656 68.868 -0.099 0.000 0.960 5 T HN 0.416 nan 8.240 nan 0.000 0.441 6 I N 2.706 123.212 120.570 -0.108 0.000 2.465 6 I HA 0.461 4.631 4.170 0.000 0.000 0.291 6 I C -1.336 174.739 176.117 -0.070 0.000 1.014 6 I CA -1.210 60.077 61.300 -0.022 0.000 1.093 6 I CB 1.277 39.273 38.000 -0.008 0.000 1.267 6 I HN 0.630 nan 8.210 nan 0.000 0.431 7 Y N 6.870 127.228 120.300 0.097 0.000 2.600 7 Y HA 0.247 4.797 4.550 0.000 0.000 0.351 7 Y C -0.065 176.016 175.900 0.302 0.000 1.042 7 Y CA -0.032 58.171 58.100 0.171 0.000 1.333 7 Y CB -0.195 38.281 38.460 0.027 0.000 1.172 7 Y HN 0.497 nan 8.280 nan 0.000 0.517 8 H N 2.712 121.974 119.070 0.319 0.000 2.472 8 H HA 0.400 4.956 4.556 0.000 0.000 0.338 8 H C -0.984 174.493 175.328 0.249 0.000 1.133 8 H CA -1.214 54.977 56.048 0.239 0.000 1.216 8 H CB 1.084 30.907 29.762 0.101 0.000 1.497 8 H HN 0.473 nan 8.280 nan 0.000 0.500 9 N N 5.357 123.942 118.700 -0.192 0.000 2.569 9 N HA 0.231 4.971 4.740 0.000 0.000 0.254 9 N C -2.250 172.879 175.510 -0.634 0.000 1.004 9 N CA -2.283 50.569 53.050 -0.329 0.000 0.904 9 N CB 1.682 40.150 38.487 -0.031 0.000 1.165 9 N HN 0.416 nan 8.380 nan 0.000 0.513 10 P HA 0.014 nan 4.420 nan 0.000 0.225 10 P C -0.048 177.171 177.300 -0.134 0.000 1.148 10 P CA 0.680 63.554 63.100 -0.377 0.000 0.779 10 P CB 0.281 31.903 31.700 -0.131 0.000 0.780 14 T N 1.286 115.883 114.554 0.072 0.000 2.759 14 T HA -0.092 4.258 4.350 0.000 0.000 0.269 14 T C 2.470 177.233 174.700 0.106 0.000 1.042 14 T CA 2.107 64.254 62.100 0.078 0.000 1.140 14 T CB -0.208 68.693 68.868 0.055 0.000 0.864 14 T HN 0.273 nan 8.240 nan 0.000 0.455 15 S N 0.364 116.143 115.700 0.132 0.000 2.368 15 S HA -0.039 4.431 4.470 0.000 0.000 0.224 15 S C 2.226 176.999 174.600 0.289 0.000 1.029 15 S CA 0.812 59.146 58.200 0.223 0.000 0.988 15 S CB -0.117 63.219 63.200 0.227 0.000 0.838 15 S HN 0.404 nan 8.310 nan 0.000 0.462 16 R N 1.011 121.667 120.500 0.261 0.000 2.073 16 R HA -0.001 4.339 4.340 0.000 0.000 0.234 16 R C 2.146 178.546 176.300 0.167 0.000 1.134 16 R CA 1.562 57.807 56.100 0.243 0.000 0.952 16 R CB -0.440 29.967 30.300 0.178 0.000 0.850 16 R HN 0.390 nan 8.270 nan 0.000 0.433 17 N N -0.070 118.729 118.700 0.165 0.000 2.149 17 N HA -0.120 4.621 4.740 0.000 0.000 0.188 17 N C 1.678 177.256 175.510 0.113 0.000 1.019 17 N CA 1.681 54.860 53.050 0.216 0.000 0.857 17 N CB -0.401 38.213 38.487 0.213 0.000 0.997 17 N HN 0.193 nan 8.380 nan 0.000 0.426 18 T N 1.788 116.380 114.554 0.063 0.000 2.737 18 T HA -0.092 4.258 4.350 0.000 0.000 0.265 18 T C 1.957 176.624 174.700 -0.055 0.000 1.038 18 T CA 0.512 62.603 62.100 -0.015 0.000 1.144 18 T CB -0.342 68.538 68.868 0.020 0.000 0.866 18 T HN 0.079 nan 8.240 nan 0.000 0.434 19 L N 1.741 122.941 121.223 -0.038 0.000 2.042 19 L HA -0.082 4.259 4.340 0.000 0.000 0.210 19 L C 2.241 179.072 176.870 -0.065 0.000 1.076 19 L CA 1.849 56.621 54.840 -0.112 0.000 0.749 19 L CB -0.679 41.218 42.059 -0.270 0.000 0.893 19 L HN 0.133 nan 8.230 nan 0.000 0.432 20 E N -0.945 119.264 120.200 0.015 0.000 2.152 20 E HA -0.187 4.163 4.350 0.000 0.000 0.192 20 E C 2.236 178.812 176.600 -0.040 0.000 0.983 20 E CA 1.218 57.675 56.400 0.094 0.000 0.818 20 E CB -0.285 29.597 29.700 0.303 0.000 0.758 20 E HN 0.580 nan 8.360 nan 0.000 0.467 21 M N 0.263 119.663 119.600 -0.334 0.000 2.175 21 M HA -0.096 4.384 4.480 0.000 0.000 0.264 21 M C 2.287 178.426 176.300 -0.268 0.000 1.063 21 M CA 1.079 56.010 55.300 -0.614 0.000 1.119 21 M CB -0.166 31.995 32.600 -0.732 0.000 1.377 21 M HN 0.052 nan 8.290 nan 0.000 0.415 22 I N -0.341 120.126 120.570 -0.171 0.000 2.163 22 I HA -0.337 3.833 4.170 0.000 0.000 0.243 22 I C 2.413 178.484 176.117 -0.077 0.000 1.085 22 I CA 1.492 62.727 61.300 -0.108 0.000 1.347 22 I CB -0.441 37.508 38.000 -0.086 0.000 1.044 22 I HN 0.266 nan 8.210 nan 0.000 0.408 23 R N 0.437 120.901 120.500 -0.060 0.000 2.096 23 R HA -0.179 4.161 4.340 0.000 0.000 0.235 23 R C 2.020 178.314 176.300 -0.011 0.000 1.127 23 R CA 1.473 57.557 56.100 -0.027 0.000 0.968 23 R CB -0.590 29.706 30.300 -0.006 0.000 0.861 23 R HN 0.476 nan 8.270 nan 0.000 0.440 24 N N 0.727 119.421 118.700 -0.009 0.000 2.573 24 N HA -0.099 4.641 4.740 0.000 0.000 0.187 24 N C 1.022 176.525 175.510 -0.012 0.000 1.107 24 N CA 0.926 53.988 53.050 0.020 0.000 0.918 24 N CB 0.197 38.731 38.487 0.079 0.000 0.966 24 N HN 0.186 nan 8.380 nan 0.000 0.448 25 S N -1.214 114.461 115.700 -0.040 0.000 2.575 25 S HA 0.223 4.694 4.470 0.000 0.000 0.215 25 S C 1.208 175.795 174.600 -0.021 0.000 0.966 25 S CA 0.471 58.650 58.200 -0.034 0.000 0.911 25 S CB 0.433 63.603 63.200 -0.050 0.000 0.780 25 S HN 0.352 nan 8.310 nan 0.000 0.514 26 G N 0.699 109.490 108.800 -0.016 0.000 2.131 26 G HA2 -0.169 3.791 3.960 0.000 0.000 0.223 26 G HA3 -0.169 3.791 3.960 0.000 0.000 0.223 26 G C 0.088 174.979 174.900 -0.015 0.000 0.990 26 G CA 0.209 45.302 45.100 -0.011 0.000 0.671 26 G HN 1.327 nan 8.290 nan 0.000 0.521 27 T N -1.874 112.666 114.554 -0.022 0.000 2.893 27 T HA 0.646 4.996 4.350 0.000 0.000 0.291 27 T C -0.565 174.117 174.700 -0.029 0.000 1.028 27 T CA -0.027 62.059 62.100 -0.023 0.000 0.995 27 T CB 2.511 71.364 68.868 -0.024 0.000 1.051 27 T HN 0.410 nan 8.240 nan 0.000 0.470 28 E N 4.047 124.231 120.200 -0.028 0.000 2.130 28 E HA 0.486 4.836 4.350 0.000 0.000 0.284 28 E C -2.176 174.400 176.600 -0.040 0.000 1.018 28 E CA -1.956 54.424 56.400 -0.034 0.000 0.817 28 E CB 0.780 30.464 29.700 -0.027 0.000 1.078 28 E HN 0.566 nan 8.360 nan 0.000 0.396 29 P HA 0.188 nan 4.420 nan 0.000 0.278 29 P C -0.634 176.629 177.300 -0.060 0.000 1.258 29 P CA -0.635 62.431 63.100 -0.056 0.000 0.811 29 P CB 0.869 32.528 31.700 -0.068 0.000 1.063 30 T N 1.493 116.009 114.554 -0.064 0.000 2.870 30 T HA 0.283 4.633 4.350 0.000 0.000 0.300 30 T C 0.461 175.102 174.700 -0.099 0.000 0.989 30 T CA 0.272 62.328 62.100 -0.073 0.000 1.139 30 T CB -0.423 68.399 68.868 -0.077 0.000 0.920 30 T HN 0.192 nan 8.240 nan 0.000 0.537 31 I N 4.562 125.083 120.570 -0.082 0.000 2.355 31 I HA 0.407 4.577 4.170 0.000 0.000 0.288 31 I C -0.168 175.911 176.117 -0.063 0.000 0.999 31 I CA -0.569 60.690 61.300 -0.069 0.000 1.163 31 I CB 1.206 39.184 38.000 -0.036 0.000 1.316 31 I HN 0.453 nan 8.210 nan 0.000 0.454 32 I N 7.172 127.677 120.570 -0.109 0.000 2.330 32 I HA 0.267 4.437 4.170 0.000 0.000 0.289 32 I C -0.139 176.018 176.117 0.066 0.000 1.001 32 I CA -0.611 60.636 61.300 -0.089 0.000 1.193 32 I CB 1.304 39.123 38.000 -0.301 0.000 1.345 32 I HN 0.373 nan 8.210 nan 0.000 0.461 33 L N 7.375 128.632 121.223 0.056 0.000 2.448 33 L HA 0.037 4.377 4.340 0.000 0.000 0.278 33 L C 1.171 178.050 176.870 0.014 0.000 1.201 33 L CA -0.297 54.555 54.840 0.019 0.000 1.036 33 L CB -0.616 41.424 42.059 -0.031 0.000 1.325 33 L HN 0.688 nan 8.230 nan 0.000 0.441 34 Y N 1.001 121.375 120.300 0.124 0.000 2.315 34 Y HA -0.202 4.348 4.550 0.000 0.000 0.288 34 Y C 1.750 177.704 175.900 0.091 0.000 1.154 34 Y CA 0.762 58.963 58.100 0.169 0.000 1.229 34 Y CB -0.430 38.178 38.460 0.246 0.000 0.980 34 Y HN 0.371 nan 8.280 nan 0.000 0.540 35 L N 0.894 121.749 121.223 -0.614 0.000 2.131 35 L HA -0.165 4.175 4.340 0.000 0.000 0.210 35 L C 2.227 179.025 176.870 -0.120 0.000 1.092 35 L CA 2.072 56.691 54.840 -0.367 0.000 0.759 35 L CB -0.446 41.365 42.059 -0.412 0.000 0.903 35 L HN 0.519 nan 8.230 nan 0.000 0.435 36 E N -1.734 118.414 120.200 -0.087 0.000 2.413 36 E HA 0.072 4.422 4.350 0.000 0.000 0.203 36 E C 0.181 176.787 176.600 0.011 0.000 0.957 36 E CA -0.028 56.353 56.400 -0.031 0.000 0.950 36 E CB 0.242 29.920 29.700 -0.036 0.000 0.957 36 E HN 0.348 nan 8.360 nan 0.000 0.497 37 N N 2.757 121.482 118.700 0.041 0.000 2.813 37 N HA 0.213 4.953 4.740 0.000 0.000 0.282 37 N C -2.625 172.975 175.510 0.150 0.000 1.748 37 N CA -1.044 52.051 53.050 0.075 0.000 0.860 37 N CB 1.405 39.927 38.487 0.059 0.000 1.204 37 N HN 0.157 nan 8.380 nan 0.000 0.490 38 P HA 0.211 nan 4.420 nan 0.000 0.272 38 P C -2.411 174.991 177.300 0.171 0.000 1.230 38 P CA -0.741 62.478 63.100 0.199 0.000 0.788 38 P CB 0.020 31.803 31.700 0.138 0.000 0.949 39 P HA 0.002 nan 4.420 nan 0.000 0.270 39 P C 0.289 177.627 177.300 0.063 0.000 1.223 39 P CA 0.063 63.238 63.100 0.125 0.000 0.785 39 P CB 0.164 31.871 31.700 0.011 0.000 0.923 40 S N 0.678 116.409 115.700 0.052 0.000 2.608 40 S HA 0.136 4.607 4.470 0.000 0.000 0.261 40 S C 1.440 176.046 174.600 0.010 0.000 1.314 40 S CA -0.433 57.784 58.200 0.028 0.000 0.992 40 S CB 0.666 63.882 63.200 0.026 0.000 0.935 40 S HN 0.490 nan 8.310 nan 0.000 0.564 41 R N 0.456 120.957 120.500 0.001 0.000 2.096 41 R HA -0.155 4.185 4.340 0.000 0.000 0.240 41 R C 1.373 177.667 176.300 -0.009 0.000 1.139 41 R CA 2.243 58.338 56.100 -0.008 0.000 0.952 41 R CB -0.583 29.710 30.300 -0.012 0.000 0.854 41 R HN 0.774 nan 8.270 nan 0.000 0.436 42 D N -0.058 120.341 120.400 -0.002 0.000 2.097 42 D HA -0.169 4.471 4.640 0.000 0.000 0.195 42 D C 1.825 178.124 176.300 -0.001 0.000 0.989 42 D CA 1.050 55.049 54.000 -0.001 0.000 0.827 42 D CB -0.189 40.614 40.800 0.004 0.000 0.966 42 D HN 0.195 nan 8.370 nan 0.000 0.456 43 E N 0.804 121.008 120.200 0.007 0.000 2.077 43 E HA -0.134 4.216 4.350 0.000 0.000 0.193 43 E C 2.013 178.597 176.600 -0.027 0.000 0.989 43 E CA 0.338 56.744 56.400 0.010 0.000 0.800 43 E CB -0.445 29.282 29.700 0.045 0.000 0.746 43 E HN 0.162 nan 8.360 nan 0.000 0.452 44 L N -0.274 120.925 121.223 -0.040 0.000 2.056 44 L HA -0.101 4.239 4.340 0.000 0.000 0.207 44 L C 2.279 179.114 176.870 -0.059 0.000 1.078 44 L CA 1.338 56.133 54.840 -0.076 0.000 0.749 44 L CB -0.717 41.305 42.059 -0.062 0.000 0.901 44 L HN 0.030 nan 8.230 nan 0.000 0.433 45 V N 0.031 119.925 119.914 -0.034 0.000 2.332 45 V HA -0.341 3.779 4.120 0.000 0.000 0.248 45 V C 2.656 178.734 176.094 -0.026 0.000 1.055 45 V CA 2.182 64.466 62.300 -0.026 0.000 1.038 45 V CB -0.795 31.018 31.823 -0.016 0.000 0.651 45 V HN 0.544 nan 8.190 nan 0.000 0.450 46 K N -0.054 120.332 120.400 -0.023 0.000 2.057 46 K HA -0.141 4.179 4.320 0.000 0.000 0.207 46 K C 2.148 178.732 176.600 -0.026 0.000 1.049 46 K CA 1.454 57.731 56.287 -0.016 0.000 0.931 46 K CB -0.231 32.267 32.500 -0.004 0.000 0.714 46 K HN 0.390 nan 8.250 nan 0.000 0.440 47 L N 0.826 122.020 121.223 -0.047 0.000 2.012 47 L HA -0.230 4.110 4.340 0.000 0.000 0.210 47 L C 2.441 179.274 176.870 -0.061 0.000 1.073 47 L CA 1.359 56.158 54.840 -0.068 0.000 0.748 47 L CB -0.429 41.539 42.059 -0.151 0.000 0.891 47 L HN 0.245 nan 8.230 nan 0.000 0.431 48 I N -0.306 120.227 120.570 -0.061 0.000 2.179 48 I HA -0.284 3.886 4.170 0.000 0.000 0.242 48 I C 2.814 178.914 176.117 -0.029 0.000 1.088 48 I CA 1.188 62.459 61.300 -0.047 0.000 1.357 48 I CB -0.479 37.496 38.000 -0.040 0.000 1.051 48 I HN 0.203 nan 8.210 nan 0.000 0.409 49 A N 0.497 123.303 122.820 -0.023 0.000 1.908 49 A HA -0.257 4.063 4.320 0.000 0.000 0.218 49 A C 1.932 179.508 177.584 -0.013 0.000 1.181 49 A CA 2.265 54.294 52.037 -0.014 0.000 0.627 49 A CB -0.617 18.376 19.000 -0.011 0.000 0.818 49 A HN 0.359 nan 8.150 nan 0.000 0.445 50 D N -0.718 119.673 120.400 -0.015 0.000 2.183 50 D HA -0.050 4.590 4.640 0.000 0.000 0.203 50 D C 1.887 178.180 176.300 -0.012 0.000 0.969 50 D CA 0.918 54.912 54.000 -0.010 0.000 0.842 50 D CB -0.327 40.470 40.800 -0.005 0.000 0.957 50 D HN 0.465 nan 8.370 nan 0.000 0.484 51 M N -0.508 119.081 119.600 -0.019 0.000 2.460 51 M HA 0.003 4.483 4.480 0.000 0.000 0.263 51 M C 1.198 177.488 176.300 -0.015 0.000 1.071 51 M CA 1.001 56.289 55.300 -0.020 0.000 1.096 51 M CB 0.019 32.600 32.600 -0.033 0.000 1.408 51 M HN 0.121 nan 8.290 nan 0.000 0.463 52 G N 2.413 111.206 108.800 -0.013 0.000 2.179 52 G HA2 -0.257 3.703 3.960 0.000 0.000 0.257 52 G HA3 -0.257 3.703 3.960 0.000 0.000 0.257 52 G C 0.140 175.035 174.900 -0.008 0.000 1.010 52 G CA 0.703 45.797 45.100 -0.009 0.000 0.736 52 G HN 0.639 nan 8.290 nan 0.000 0.513 53 I N -2.487 118.076 120.570 -0.011 0.000 3.133 53 I HA 0.876 5.046 4.170 0.000 0.000 0.311 53 I C 0.676 176.790 176.117 -0.005 0.000 1.072 53 I CA -0.646 60.649 61.300 -0.008 0.000 1.015 53 I CB 1.853 39.846 38.000 -0.013 0.000 1.233 53 I HN 0.294 nan 8.210 nan 0.000 0.473 54 S N 1.579 117.280 115.700 0.002 0.000 2.603 54 S HA 0.239 4.709 4.470 0.000 0.000 0.268 54 S C 0.981 175.587 174.600 0.009 0.000 1.317 54 S CA -0.610 57.596 58.200 0.010 0.000 1.012 54 S CB 1.617 64.828 63.200 0.019 0.000 0.926 54 S HN 0.546 nan 8.310 nan 0.000 0.539 55 V N 1.940 121.864 119.914 0.016 0.000 2.287 55 V HA -0.179 3.941 4.120 0.000 0.000 0.248 55 V C 2.878 178.991 176.094 0.032 0.000 1.053 55 V CA 2.383 64.694 62.300 0.018 0.000 1.027 55 V CB -1.145 30.695 31.823 0.028 0.000 0.646 55 V HN 0.989 nan 8.190 nan 0.000 0.447 56 R N 0.414 120.943 120.500 0.047 0.000 2.120 56 R HA -0.132 4.208 4.340 0.000 0.000 0.234 56 R C 2.125 178.457 176.300 0.053 0.000 1.123 56 R CA 1.508 57.647 56.100 0.066 0.000 0.975 56 R CB -0.381 29.966 30.300 0.079 0.000 0.866 56 R HN 0.492 nan 8.270 nan 0.000 0.446 57 A N 0.587 123.424 122.820 0.029 0.000 2.119 57 A HA -0.077 4.243 4.320 0.000 0.000 0.217 57 A C 1.840 179.421 177.584 -0.005 0.000 1.153 57 A CA 0.657 52.701 52.037 0.012 0.000 0.692 57 A CB -0.239 18.763 19.000 0.004 0.000 0.799 57 A HN 0.370 nan 8.150 nan 0.000 0.458 58 L N -0.474 120.745 121.223 -0.007 0.000 2.492 58 L HA 0.269 4.609 4.340 0.000 0.000 0.223 58 L C 0.550 177.407 176.870 -0.021 0.000 1.132 58 L CA 0.521 55.342 54.840 -0.031 0.000 0.850 58 L CB -0.423 41.608 42.059 -0.046 0.000 0.966 58 L HN 0.304 nan 8.230 nan 0.000 0.454 59 L N 1.079 122.313 121.223 0.018 0.000 2.410 59 L HA 0.235 4.575 4.340 0.000 0.000 0.273 59 L C 0.702 177.548 176.870 -0.040 0.000 1.144 59 L CA -0.308 54.562 54.840 0.049 0.000 0.863 59 L CB 0.519 42.688 42.059 0.182 0.000 1.140 59 L HN 0.139 nan 8.230 nan 0.000 0.463 60 A N 5.663 128.449 122.820 -0.057 0.000 2.451 60 A HA 0.273 4.593 4.320 0.000 0.000 0.266 60 A C 0.096 177.454 177.584 -0.377 0.000 1.119 60 A CA -0.343 51.610 52.037 -0.140 0.000 0.786 60 A CB -0.064 18.906 19.000 -0.051 0.000 1.061 60 A HN 0.731 nan 8.150 nan 0.000 0.503 61 K N 2.083 122.145 120.400 -0.563 0.000 2.098 61 K HA 0.338 4.659 4.320 0.000 0.000 0.244 61 K C 0.018 176.334 176.600 -0.474 0.000 1.014 61 K CA -0.874 54.781 56.287 -1.053 0.000 0.917 61 K CB 0.399 32.354 32.500 -0.908 0.000 1.072 61 K HN 0.715 nan 8.250 nan 0.000 0.477 62 N N -0.947 117.557 118.700 -0.327 0.000 2.776 62 N HA -0.149 4.591 4.740 0.000 0.000 0.249 62 N C -0.776 174.692 175.510 -0.069 0.000 1.111 62 N CA 1.060 54.039 53.050 -0.118 0.000 0.711 62 N CB -1.519 36.905 38.487 -0.105 0.000 1.065 62 N HN 0.468 nan 8.380 nan 0.000 0.556 63 V N -3.457 116.431 119.914 -0.044 0.000 2.864 63 V HA 0.407 4.527 4.120 0.000 0.000 0.314 63 V C 1.496 177.602 176.094 0.020 0.000 1.073 63 V CA -0.650 61.648 62.300 -0.004 0.000 0.956 63 V CB 2.349 34.176 31.823 0.007 0.000 1.023 63 V HN 0.141 nan 8.190 nan 0.000 0.435 64 E N 2.275 122.475 120.200 0.000 0.000 2.070 64 E HA -0.131 4.220 4.350 0.000 0.000 0.197 64 E C -0.786 175.778 176.600 -0.060 0.000 1.004 64 E CA 2.317 58.706 56.400 -0.019 0.000 0.805 64 E CB -0.688 28.999 29.700 -0.021 0.000 0.744 64 E HN 0.806 nan 8.360 nan 0.000 0.451 65 P HA -0.149 nan 4.420 nan 0.000 0.217 65 P C 0.861 178.026 177.300 -0.225 0.000 1.150 65 P CA 1.062 64.010 63.100 -0.253 0.000 0.832 65 P CB -0.232 31.265 31.700 -0.338 0.000 0.787 66 Y N 1.336 121.507 120.300 -0.216 0.000 2.181 66 Y HA -0.213 4.337 4.550 0.000 0.000 0.288 66 Y C 2.207 177.995 175.900 -0.186 0.000 1.146 66 Y CA 1.797 59.769 58.100 -0.213 0.000 1.164 66 Y CB -0.482 37.898 38.460 -0.134 0.000 0.982 66 Y HN -0.031 nan 8.280 nan 0.000 0.515 67 E N -0.429 119.809 120.200 0.064 0.000 2.028 67 E HA -0.239 4.111 4.350 0.000 0.000 0.191 67 E C 2.198 178.745 176.600 -0.088 0.000 0.988 67 E CA 1.589 57.998 56.400 0.015 0.000 0.799 67 E CB -0.185 29.538 29.700 0.038 0.000 0.755 67 E HN 0.586 nan 8.360 nan 0.000 0.447 68 Q N 0.016 119.747 119.800 -0.114 0.000 2.230 68 Q HA -0.020 4.320 4.340 0.000 0.000 0.202 68 Q C 1.894 177.789 176.000 -0.174 0.000 0.963 68 Q CA 0.634 56.364 55.803 -0.121 0.000 0.866 68 Q CB 0.179 28.849 28.738 -0.112 0.000 0.931 68 Q HN 0.274 nan 8.270 nan 0.000 0.452 69 L N -0.687 120.359 121.223 -0.296 0.000 2.591 69 L HA 0.147 4.487 4.340 0.000 0.000 0.228 69 L C 1.020 177.707 176.870 -0.306 0.000 1.133 69 L CA 0.292 54.900 54.840 -0.386 0.000 0.880 69 L CB 0.020 41.625 42.059 -0.757 0.000 1.033 69 L HN 0.341 nan 8.230 nan 0.000 0.450 70 G N 0.200 108.850 108.800 -0.249 0.000 2.160 70 G HA2 -0.289 3.671 3.960 0.000 0.000 0.251 70 G HA3 -0.289 3.671 3.960 0.000 0.000 0.251 70 G C 0.780 175.562 174.900 -0.196 0.000 1.008 70 G CA 0.264 45.285 45.100 -0.131 0.000 0.724 70 G HN 0.344 nan 8.290 nan 0.000 0.514 71 L N -0.594 120.240 121.223 -0.650 0.000 2.456 71 L HA 0.074 4.414 4.340 0.000 0.000 0.224 71 L C 3.014 179.516 176.870 -0.612 0.000 1.148 71 L CA 1.144 55.448 54.840 -0.893 0.000 0.825 71 L CB -0.507 40.814 42.059 -1.230 0.000 0.937 71 L HN 0.456 nan 8.230 nan 0.000 0.450 72 A N -0.116 122.394 122.820 -0.516 0.000 2.067 72 A HA -0.103 4.217 4.320 0.000 0.000 0.219 72 A C 0.998 178.602 177.584 0.032 0.000 1.158 72 A CA 0.636 52.610 52.037 -0.105 0.000 0.661 72 A CB -0.275 18.761 19.000 0.059 0.000 0.801 72 A HN 0.409 nan 8.150 nan 0.000 0.452 73 E N 0.468 120.713 120.200 0.074 0.000 2.354 73 E HA 0.156 4.506 4.350 0.000 0.000 0.269 73 E C -0.939 175.755 176.600 0.158 0.000 1.036 73 E CA -0.394 56.070 56.400 0.106 0.000 0.876 73 E CB 0.597 30.345 29.700 0.079 0.000 1.009 73 E HN 0.164 nan 8.360 nan 0.000 0.416 74 D N 2.482 122.922 120.400 0.067 0.000 2.688 74 D HA 0.045 4.686 4.640 0.000 0.000 0.228 74 D C -0.360 175.907 176.300 -0.055 0.000 1.116 74 D CA 0.249 54.284 54.000 0.058 0.000 1.023 74 D CB -0.130 40.692 40.800 0.037 0.000 1.100 74 D HN 0.228 nan 8.370 nan 0.000 0.487 75 K N 1.121 121.395 120.400 -0.210 0.000 2.592 75 K HA 0.202 4.522 4.320 0.000 0.000 0.203 75 K C -0.817 175.299 176.600 -0.808 0.000 1.070 75 K CA -0.299 55.652 56.287 -0.561 0.000 1.062 75 K CB 0.626 32.679 32.500 -0.745 0.000 0.814 75 K HN 0.126 nan 8.250 nan 0.000 0.502 76 F N 0.656 120.625 119.950 0.032 0.000 2.539 76 F HA 0.196 4.723 4.527 0.000 0.000 0.318 76 F C 0.771 176.595 175.800 0.041 0.000 1.135 76 F CA -1.226 56.810 58.000 0.060 0.000 0.915 76 F CB 1.544 40.607 39.000 0.105 0.000 1.176 76 F HN -0.128 nan 8.300 nan 0.000 0.440 77 T N -2.033 112.623 114.554 0.169 0.000 2.813 77 T HA 0.084 4.434 4.350 0.000 0.000 0.297 77 T C 0.800 175.570 174.700 0.116 0.000 1.036 77 T CA -0.528 61.635 62.100 0.105 0.000 1.044 77 T CB 0.838 69.738 68.868 0.054 0.000 0.993 77 T HN 0.504 nan 8.240 nan 0.000 0.535 78 D N 0.343 120.788 120.400 0.074 0.000 2.123 78 D HA -0.111 4.529 4.640 0.000 0.000 0.196 78 D C 1.787 178.112 176.300 0.043 0.000 0.992 78 D CA 1.269 55.305 54.000 0.060 0.000 0.833 78 D CB -0.252 40.571 40.800 0.038 0.000 0.954 78 D HN 0.636 nan 8.370 nan 0.000 0.455 79 D N 0.339 120.753 120.400 0.023 0.000 2.178 79 D HA -0.115 4.525 4.640 0.000 0.000 0.202 79 D C 2.023 178.303 176.300 -0.032 0.000 0.974 79 D CA 0.619 54.615 54.000 -0.005 0.000 0.841 79 D CB 0.035 40.827 40.800 -0.013 0.000 0.953 79 D HN 0.366 nan 8.370 nan 0.000 0.478 80 Q N 0.237 120.030 119.800 -0.012 0.000 2.084 80 Q HA -0.094 4.246 4.340 0.000 0.000 0.202 80 Q C 2.554 178.497 176.000 -0.094 0.000 0.978 80 Q CA 0.797 56.547 55.803 -0.089 0.000 0.844 80 Q CB 0.008 28.796 28.738 0.084 0.000 0.898 80 Q HN 0.316 nan 8.270 nan 0.000 0.426 81 L N 0.080 121.358 121.223 0.092 0.000 2.056 81 L HA -0.190 4.150 4.340 0.000 0.000 0.207 81 L C 2.319 179.246 176.870 0.096 0.000 1.078 81 L CA 0.904 55.836 54.840 0.153 0.000 0.749 81 L CB -0.433 41.698 42.059 0.119 0.000 0.901 81 L HN 0.267 nan 8.230 nan 0.000 0.433 82 I N -0.006 120.585 120.570 0.035 0.000 2.208 82 I HA -0.336 3.834 4.170 0.000 0.000 0.245 82 I C 2.150 178.267 176.117 0.000 0.000 1.097 82 I CA 1.378 62.687 61.300 0.014 0.000 1.363 82 I CB -0.383 37.613 38.000 -0.006 0.000 1.051 82 I HN 0.294 nan 8.210 nan 0.000 0.413 83 D N 0.290 120.651 120.400 -0.065 0.000 2.178 83 D HA -0.149 4.491 4.640 0.000 0.000 0.202 83 D C 2.093 178.358 176.300 -0.059 0.000 0.974 83 D CA 1.299 55.234 54.000 -0.109 0.000 0.841 83 D CB -0.120 40.556 40.800 -0.205 0.000 0.953 83 D HN 0.220 nan 8.370 nan 0.000 0.478 84 F N 0.847 120.822 119.950 0.042 0.000 2.134 84 F HA -0.054 4.473 4.527 0.000 0.000 0.299 84 F C 2.558 178.431 175.800 0.122 0.000 1.097 84 F CA 0.699 58.762 58.000 0.105 0.000 1.264 84 F CB -0.650 38.361 39.000 0.018 0.000 1.001 84 F HN -0.096 nan 8.300 nan 0.000 0.479 85 M N -0.593 119.152 119.600 0.242 0.000 2.080 85 M HA -0.250 4.230 4.480 0.000 0.000 0.260 85 M C 2.247 178.612 176.300 0.109 0.000 1.068 85 M CA 1.715 57.108 55.300 0.154 0.000 1.109 85 M CB -0.757 31.891 32.600 0.080 0.000 1.342 85 M HN 0.151 nan 8.290 nan 0.000 0.405 86 L N -0.514 120.745 121.223 0.061 0.000 2.083 86 L HA -0.214 4.126 4.340 0.000 0.000 0.209 86 L C 2.583 179.444 176.870 -0.016 0.000 1.083 86 L CA 0.884 55.737 54.840 0.022 0.000 0.752 86 L CB -0.659 41.398 42.059 -0.004 0.000 0.899 86 L HN 0.344 nan 8.230 nan 0.000 0.433 87 Q N -0.920 118.847 119.800 -0.056 0.000 2.331 87 Q HA 0.034 4.374 4.340 0.000 0.000 0.203 87 Q C 0.232 175.898 176.000 -0.558 0.000 0.944 87 Q CA 0.942 56.574 55.803 -0.284 0.000 0.892 87 Q CB 0.253 28.794 28.738 -0.329 0.000 0.983 87 Q HN 0.581 nan 8.270 nan 0.000 0.482 88 H N -0.840 118.290 119.070 0.100 0.000 2.429 88 H HA 0.218 4.774 4.556 0.000 0.000 0.231 88 H C -1.923 173.463 175.328 0.095 0.000 1.416 88 H CA -1.729 54.369 56.048 0.084 0.000 1.443 88 H CB 1.231 31.036 29.762 0.073 0.000 1.591 88 H HN -0.040 nan 8.280 nan 0.000 0.507 89 P HA -0.120 nan 4.420 nan 0.000 0.222 89 P C 1.647 179.115 177.300 0.279 0.000 1.142 89 P CA 0.756 63.980 63.100 0.206 0.000 0.788 89 P CB 0.427 32.234 31.700 0.179 0.000 0.767 90 I N -1.072 119.620 120.570 0.202 0.000 2.756 90 I HA -0.157 4.013 4.170 0.000 0.000 0.262 90 I C 1.554 177.780 176.117 0.181 0.000 1.225 90 I CA 0.843 62.261 61.300 0.196 0.000 1.472 90 I CB -0.105 37.956 38.000 0.102 0.000 1.094 90 I HN -0.102 nan 8.210 nan 0.000 0.454 91 L N 0.627 121.948 121.223 0.164 0.000 2.465 91 L HA -0.007 4.333 4.340 0.000 0.000 0.224 91 L C 0.794 177.710 176.870 0.077 0.000 1.145 91 L CA 0.366 55.278 54.840 0.120 0.000 0.834 91 L CB -0.249 41.890 42.059 0.133 0.000 0.944 91 L HN 0.116 nan 8.230 nan 0.000 0.451 92 I N 0.825 121.440 120.570 0.074 0.000 2.436 92 I HA -0.010 4.160 4.170 0.000 0.000 0.289 92 I C 0.610 176.628 176.117 -0.166 0.000 1.083 92 I CA -0.177 61.071 61.300 -0.086 0.000 1.372 92 I CB 0.150 38.032 38.000 -0.198 0.000 1.408 92 I HN 0.118 nan 8.210 nan 0.000 0.516 93 N N 7.035 125.656 118.700 -0.132 0.000 2.371 93 N HA 0.231 4.971 4.740 0.000 0.000 0.243 93 N C -0.440 174.953 175.510 -0.194 0.000 1.287 93 N CA 0.054 53.036 53.050 -0.113 0.000 0.911 93 N CB 0.658 39.098 38.487 -0.078 0.000 1.142 93 N HN 0.547 nan 8.380 nan 0.000 0.451 94 R N 0.685 121.123 120.500 -0.104 0.000 2.739 94 R HA 0.566 4.906 4.340 0.000 0.000 0.271 94 R C -3.276 173.032 176.300 0.013 0.000 1.010 94 R CA -1.562 54.492 56.100 -0.076 0.000 0.897 94 R CB 1.026 31.347 30.300 0.035 0.000 1.236 94 R HN 0.338 nan 8.270 nan 0.000 0.466 95 P HA 0.430 nan 4.420 nan 0.000 0.290 95 P C -0.313 177.004 177.300 0.030 0.000 1.275 95 P CA -0.647 62.495 63.100 0.071 0.000 0.841 95 P CB 1.326 33.112 31.700 0.143 0.000 1.042 96 I N 1.909 122.501 120.570 0.037 0.000 2.365 96 I HA 0.314 4.484 4.170 0.000 0.000 0.291 96 I C 0.072 176.285 176.117 0.160 0.000 1.004 96 I CA -0.816 60.511 61.300 0.045 0.000 1.311 96 I CB 1.436 39.390 38.000 -0.077 0.000 1.401 96 I HN 0.011 nan 8.210 nan 0.000 0.491 97 V N 6.923 126.897 119.914 0.099 0.000 2.588 97 V HA 0.381 4.501 4.120 0.000 0.000 0.304 97 V C -0.225 175.914 176.094 0.074 0.000 1.042 97 V CA -0.680 61.673 62.300 0.088 0.000 0.877 97 V CB 2.236 34.081 31.823 0.035 0.000 0.996 97 V HN 0.396 nan 8.190 nan 0.000 0.425 98 V N 4.108 124.073 119.914 0.084 0.000 2.417 98 V HA 0.771 4.891 4.120 0.000 0.000 0.291 98 V C 0.337 176.447 176.094 0.027 0.000 1.024 98 V CA -0.205 62.132 62.300 0.061 0.000 0.861 98 V CB 1.746 33.625 31.823 0.093 0.000 0.985 98 V HN 1.059 nan 8.190 nan 0.000 0.436 99 T N 2.003 116.566 114.554 0.015 0.000 2.864 99 T HA 0.532 4.882 4.350 0.000 0.000 0.289 99 T C -2.312 172.391 174.700 0.004 0.000 1.082 99 T CA -2.039 60.063 62.100 0.003 0.000 1.009 99 T CB 2.095 70.959 68.868 -0.006 0.000 1.234 99 T HN 0.316 nan 8.240 nan 0.000 0.526 100 P HA 0.080 nan 4.420 nan 0.000 0.220 100 P C 1.267 178.567 177.300 -0.000 0.000 1.144 100 P CA 0.813 63.913 63.100 0.000 0.000 0.800 100 P CB -0.003 31.695 31.700 -0.002 0.000 0.772 101 L N -3.120 118.102 121.223 -0.002 0.000 2.477 101 L HA 0.302 4.642 4.340 0.000 0.000 0.220 101 L C 1.198 178.068 176.870 -0.001 0.000 1.106 101 L CA 0.325 55.163 54.840 -0.003 0.000 0.851 101 L CB -0.212 41.843 42.059 -0.006 0.000 0.994 101 L HN 0.095 nan 8.230 nan 0.000 0.462 102 G N -1.112 107.689 108.800 0.002 0.000 2.341 102 G HA2 0.159 4.120 3.960 0.000 0.000 0.293 102 G HA3 0.159 4.120 3.960 0.000 0.000 0.293 102 G C -1.299 173.606 174.900 0.008 0.000 1.298 102 G CA -0.670 44.432 45.100 0.003 0.000 0.868 102 G HN -0.239 nan 8.290 nan 0.000 0.540 103 T N 1.281 115.839 114.554 0.006 0.000 2.824 103 T HA 0.794 5.144 4.350 0.000 0.000 0.282 103 T C -0.480 174.220 174.700 -0.000 0.000 0.993 103 T CA -0.705 61.401 62.100 0.010 0.000 0.967 103 T CB 1.565 70.439 68.868 0.010 0.000 0.960 103 T HN 0.583 nan 8.240 nan 0.000 0.441 104 R N 1.839 122.339 120.500 0.001 0.000 2.673 104 R HA 0.416 4.756 4.340 0.000 0.000 0.281 104 R C -1.290 175.003 176.300 -0.011 0.000 0.991 104 R CA -1.083 55.012 56.100 -0.008 0.000 0.896 104 R CB 2.091 32.386 30.300 -0.007 0.000 1.201 104 R HN 0.493 nan 8.270 nan 0.000 0.457 105 L N 2.218 123.427 121.223 -0.023 0.000 2.385 105 L HA 0.198 4.538 4.340 0.000 0.000 0.281 105 L C -0.394 176.468 176.870 -0.014 0.000 1.106 105 L CA -0.172 54.651 54.840 -0.028 0.000 0.856 105 L CB 0.163 42.197 42.059 -0.042 0.000 1.186 105 L HN 0.634 nan 8.230 nan 0.000 0.453 106 C N 6.304 125.602 119.300 -0.004 0.000 2.861 106 C HA 0.377 4.837 4.460 0.000 0.000 0.542 106 C C 0.627 175.620 174.990 0.005 0.000 1.074 106 C CA -0.548 58.470 59.018 0.001 0.000 1.232 106 C CB -1.932 25.811 27.740 0.004 0.000 1.433 106 C HN 0.671 nan 8.230 nan 0.000 0.606 107 R N 2.562 123.062 120.500 -0.001 0.000 2.422 107 R HA 0.384 4.724 4.340 0.000 0.000 0.307 107 R C -2.427 173.873 176.300 0.001 0.000 1.004 107 R CA -0.857 55.244 56.100 0.002 0.000 0.882 107 R CB 1.591 31.888 30.300 -0.006 0.000 1.164 107 R HN 0.416 nan 8.270 nan 0.000 0.489 108 P HA 0.046 nan 4.420 nan 0.000 0.274 108 P C 0.599 177.908 177.300 0.014 0.000 1.256 108 P CA -0.425 62.684 63.100 0.015 0.000 0.795 108 P CB 0.968 32.680 31.700 0.019 0.000 1.038 109 S N 0.008 115.724 115.700 0.026 0.000 2.400 109 S HA -0.210 4.260 4.470 0.000 0.000 0.232 109 S C 1.389 175.983 174.600 -0.011 0.000 1.025 109 S CA 1.238 59.449 58.200 0.018 0.000 0.993 109 S CB -0.895 62.332 63.200 0.044 0.000 0.808 109 S HN 0.700 nan 8.310 nan 0.000 0.478 110 E N 1.622 121.820 120.200 -0.003 0.000 2.478 110 E HA -0.004 4.346 4.350 0.000 0.000 0.198 110 E C 1.756 178.340 176.600 -0.027 0.000 1.046 110 E CA 0.573 56.958 56.400 -0.025 0.000 0.870 110 E CB -0.756 28.946 29.700 0.003 0.000 0.818 110 E HN 0.473 nan 8.360 nan 0.000 0.527 111 V N 1.509 121.413 119.914 -0.016 0.000 2.453 111 V HA -0.255 3.865 4.120 0.000 0.000 0.252 111 V C 2.485 178.564 176.094 -0.026 0.000 1.068 111 V CA 1.677 63.967 62.300 -0.016 0.000 1.070 111 V CB -0.593 31.224 31.823 -0.010 0.000 0.664 111 V HN 0.251 nan 8.190 nan 0.000 0.461 112 V N -0.240 119.652 119.914 -0.037 0.000 2.720 112 V HA -0.213 3.907 4.120 0.000 0.000 0.256 112 V C 2.102 178.162 176.094 -0.056 0.000 1.082 112 V CA 1.800 64.073 62.300 -0.046 0.000 1.101 112 V CB -0.264 31.522 31.823 -0.062 0.000 0.693 112 V HN 0.552 nan 8.190 nan 0.000 0.479 113 L N -0.300 120.885 121.223 -0.062 0.000 2.265 113 L HA -0.154 4.186 4.340 0.000 0.000 0.215 113 L C 2.238 179.086 176.870 -0.036 0.000 1.117 113 L CA 1.510 56.315 54.840 -0.057 0.000 0.782 113 L CB -0.768 41.260 42.059 -0.052 0.000 0.914 113 L HN 0.340 nan 8.230 nan 0.000 0.441 114 D N 0.679 121.062 120.400 -0.028 0.000 2.144 114 D HA -0.149 4.491 4.640 0.000 0.000 0.199 114 D C 1.979 178.267 176.300 -0.019 0.000 0.984 114 D CA 1.526 55.514 54.000 -0.019 0.000 0.834 114 D CB -0.002 40.790 40.800 -0.014 0.000 0.955 114 D HN 0.557 nan 8.370 nan 0.000 0.465 115 I N -2.308 118.249 120.570 -0.021 0.000 3.956 115 I HA 0.180 4.350 4.170 0.000 0.000 0.333 115 I C 0.111 176.215 176.117 -0.021 0.000 1.302 115 I CA -0.223 61.067 61.300 -0.017 0.000 1.122 115 I CB -0.033 37.960 38.000 -0.011 0.000 1.013 115 I HN -0.241 nan 8.210 nan 0.000 0.405 116 L N 1.996 123.201 121.223 -0.030 0.000 2.360 116 L HA 0.204 4.544 4.340 0.000 0.000 0.276 116 L C 1.270 178.124 176.870 -0.026 0.000 1.121 116 L CA 0.162 54.982 54.840 -0.033 0.000 0.845 116 L CB 1.199 43.229 42.059 -0.049 0.000 1.143 116 L HN 0.233 nan 8.230 nan 0.000 0.452 117 Q N 0.980 120.768 119.800 -0.021 0.000 2.119 117 Q HA -0.064 4.276 4.340 0.000 0.000 0.201 117 Q C -0.328 175.663 176.000 -0.016 0.000 0.972 117 Q CA 0.857 56.650 55.803 -0.016 0.000 0.847 117 Q CB 0.254 28.984 28.738 -0.013 0.000 0.903 117 Q HN 0.625 nan 8.270 nan 0.000 0.433 118 D N -0.140 120.249 120.400 -0.019 0.000 2.163 118 D HA 0.391 5.031 4.640 0.000 0.000 0.248 118 D C -0.672 175.616 176.300 -0.020 0.000 1.035 118 D CA -0.227 53.763 54.000 -0.016 0.000 0.872 118 D CB 1.291 42.082 40.800 -0.014 0.000 1.183 118 D HN 0.112 nan 8.370 nan 0.000 0.445 119 A N 2.020 124.831 122.820 -0.015 0.000 2.406 119 A HA 0.092 4.412 4.320 0.000 0.000 0.243 119 A C 0.554 178.130 177.584 -0.015 0.000 1.082 119 A CA -0.388 51.641 52.037 -0.014 0.000 0.786 119 A CB 0.196 19.192 19.000 -0.006 0.000 1.029 119 A HN 0.394 nan 8.150 nan 0.000 0.495 120 Q N 0.370 120.161 119.800 -0.016 0.000 2.349 120 Q HA 0.017 4.357 4.340 0.000 0.000 0.287 120 Q C 0.323 176.332 176.000 0.014 0.000 1.044 120 Q CA 0.533 56.333 55.803 -0.007 0.000 0.918 120 Q CB 0.526 29.266 28.738 0.004 0.000 1.242 120 Q HN 0.708 nan 8.270 nan 0.000 0.405 121 K N 0.389 120.802 120.400 0.022 0.000 2.487 121 K HA 0.147 4.467 4.320 0.000 0.000 0.192 121 K C 0.635 177.255 176.600 0.033 0.000 1.027 121 K CA 0.395 56.696 56.287 0.024 0.000 1.054 121 K CB 0.501 33.013 32.500 0.021 0.000 0.824 121 K HN 0.737 nan 8.250 nan 0.000 0.510 122 G N -0.233 108.597 108.800 0.050 0.000 2.430 122 G HA2 0.462 4.422 3.960 0.000 0.000 0.300 122 G HA3 0.462 4.422 3.960 0.000 0.000 0.300 122 G C -1.619 173.328 174.900 0.078 0.000 1.330 122 G CA -0.601 44.530 45.100 0.051 0.000 0.813 122 G HN 0.060 nan 8.290 nan 0.000 0.487 123 A N -0.762 122.096 122.820 0.064 0.000 2.520 123 A HA 0.559 4.879 4.320 0.000 0.000 0.235 123 A C -0.830 176.833 177.584 0.131 0.000 1.065 123 A CA 0.388 52.471 52.037 0.078 0.000 0.764 123 A CB 0.095 19.116 19.000 0.034 0.000 1.002 123 A HN 1.545 nan 8.150 nan 0.000 0.502 124 F N 1.093 121.044 119.950 0.001 0.000 2.536 124 F HA 0.521 5.048 4.527 0.000 0.000 0.322 124 F C -0.133 175.668 175.800 0.002 0.000 1.144 124 F CA -0.006 57.995 58.000 0.001 0.000 0.924 124 F CB 2.148 41.148 39.000 0.001 0.000 1.181 124 F HN 0.491 nan 8.300 nan 0.000 0.438 125 T N 5.867 120.043 114.554 -0.630 0.000 2.824 125 T HA 0.334 4.684 4.350 0.000 0.000 0.282 125 T C -0.382 173.922 174.700 -0.659 0.000 0.993 125 T CA -0.860 60.984 62.100 -0.427 0.000 0.967 125 T CB 1.415 70.135 68.868 -0.246 0.000 0.960 125 T HN 0.475 nan 8.240 nan 0.000 0.441 126 K N 1.793 122.044 120.400 -0.249 0.000 2.286 126 K HA 0.011 4.331 4.320 0.000 0.000 0.256 126 K C 1.664 178.189 176.600 -0.125 0.000 0.999 126 K CA -0.110 56.117 56.287 -0.099 0.000 0.908 126 K CB 0.601 33.138 32.500 0.061 0.000 0.981 126 K HN 0.768 nan 8.250 nan 0.000 0.500 127 E N 0.928 121.099 120.200 -0.047 0.000 2.265 127 E HA -0.220 4.130 4.350 0.000 0.000 0.196 127 E C 0.651 177.232 176.600 -0.032 0.000 0.996 127 E CA 1.526 57.900 56.400 -0.042 0.000 0.832 127 E CB -0.078 29.623 29.700 0.002 0.000 0.756 127 E HN 0.606 nan 8.360 nan 0.000 0.491 128 D N -0.118 120.272 120.400 -0.017 0.000 2.328 128 D HA 0.072 4.712 4.640 0.000 0.000 0.221 128 D C 1.290 177.576 176.300 -0.022 0.000 1.072 128 D CA 0.539 54.531 54.000 -0.013 0.000 0.850 128 D CB 0.506 41.307 40.800 0.001 0.000 0.922 128 D HN 0.352 nan 8.370 nan 0.000 0.516 129 G N 0.452 109.227 108.800 -0.041 0.000 2.179 129 G HA2 -0.271 3.689 3.960 0.000 0.000 0.220 129 G HA3 -0.271 3.689 3.960 0.000 0.000 0.220 129 G C -0.036 174.842 174.900 -0.036 0.000 0.990 129 G CA 0.025 45.098 45.100 -0.045 0.000 0.646 129 G HN 0.537 nan 8.290 nan 0.000 0.517 130 E N 1.563 121.750 120.200 -0.021 0.000 2.257 130 E HA 0.339 4.689 4.350 0.000 0.000 0.278 130 E C 0.314 176.915 176.600 0.003 0.000 1.049 130 E CA -0.399 56.001 56.400 0.000 0.000 0.876 130 E CB 0.248 29.960 29.700 0.020 0.000 1.035 130 E HN 0.351 nan 8.360 nan 0.000 0.419 131 K N 3.151 123.555 120.400 0.006 0.000 2.368 131 K HA 0.086 4.406 4.320 0.000 0.000 0.282 131 K C 0.387 177.024 176.600 0.061 0.000 1.035 131 K CA -0.432 55.866 56.287 0.017 0.000 0.973 131 K CB 1.524 34.031 32.500 0.010 0.000 0.957 131 K HN 0.357 nan 8.250 nan 0.000 0.474 132 V N 2.048 122.031 119.914 0.115 0.000 2.854 132 V HA -0.004 4.116 4.120 0.000 0.000 0.236 132 V C 0.256 176.416 176.094 0.111 0.000 1.157 132 V CA 0.240 62.628 62.300 0.146 0.000 1.187 132 V CB 1.054 33.042 31.823 0.276 0.000 0.949 132 V HN 0.676 nan 8.190 nan 0.000 0.488 133 V N 0.049 120.046 119.914 0.137 0.000 2.789 133 V HA 0.734 4.854 4.120 0.000 0.000 0.311 133 V C -0.992 175.149 176.094 0.078 0.000 1.073 133 V CA -0.873 61.482 62.300 0.091 0.000 0.921 133 V CB 1.817 33.691 31.823 0.084 0.000 1.009 133 V HN 0.492 nan 8.190 nan 0.000 0.426 134 D N 2.292 122.721 120.400 0.049 0.000 2.478 134 D HA 0.277 4.917 4.640 0.000 0.000 0.269 134 D C 0.864 177.185 176.300 0.035 0.000 1.232 134 D CA -0.283 53.739 54.000 0.036 0.000 1.059 134 D CB 0.639 41.453 40.800 0.024 0.000 1.104 134 D HN 0.458 nan 8.370 nan 0.000 0.566 135 E N -0.513 119.702 120.200 0.025 0.000 2.153 135 E HA -0.072 4.278 4.350 0.000 0.000 0.194 135 E C 1.888 178.501 176.600 0.021 0.000 0.988 135 E CA 1.379 57.793 56.400 0.023 0.000 0.811 135 E CB -0.748 28.961 29.700 0.015 0.000 0.746 135 E HN 0.565 nan 8.360 nan 0.000 0.466 136 A N -0.774 122.057 122.820 0.018 0.000 2.119 136 A HA 0.153 4.473 4.320 0.000 0.000 0.217 136 A C 1.749 179.342 177.584 0.016 0.000 1.153 136 A CA 1.549 53.595 52.037 0.015 0.000 0.692 136 A CB -0.284 18.723 19.000 0.012 0.000 0.799 136 A HN 0.347 nan 8.150 nan 0.000 0.458 137 G N -1.210 107.603 108.800 0.022 0.000 2.163 137 G HA2 -0.230 3.730 3.960 0.000 0.000 0.213 137 G HA3 -0.230 3.730 3.960 0.000 0.000 0.213 137 G C 0.193 175.105 174.900 0.020 0.000 0.991 137 G CA 0.328 45.441 45.100 0.022 0.000 0.653 137 G HN 0.712 nan 8.290 nan 0.000 0.518 138 K N 1.089 121.501 120.400 0.020 0.000 2.322 138 K HA 0.405 4.725 4.320 0.000 0.000 0.283 138 K C 0.688 177.303 176.600 0.024 0.000 1.042 138 K CA -0.810 55.488 56.287 0.018 0.000 0.958 138 K CB 0.323 32.832 32.500 0.015 0.000 0.984 138 K HN 0.032 nan 8.250 nan 0.000 0.473 139 R N 3.993 124.505 120.500 0.021 0.000 2.538 139 R HA 0.061 4.401 4.340 0.000 0.000 0.282 139 R C 0.090 176.404 176.300 0.024 0.000 1.009 139 R CA 0.286 56.400 56.100 0.024 0.000 1.063 139 R CB -0.088 30.222 30.300 0.017 0.000 0.945 139 R HN 0.596 nan 8.270 nan 0.000 0.414 140 L N 0.000 121.241 121.223 0.031 0.000 2.949 140 L HA 0.000 4.340 4.340 0.000 0.000 0.249 140 L CA 0.000 54.855 54.840 0.024 0.000 0.813 140 L CB 0.000 42.075 42.059 0.026 0.000 0.961 140 L HN 0.000 nan 8.230 nan 0.000 0.502