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 2wwn_1_A DATA FIRST_RESID 4 DATA SEQUENCE NDKASMTVKI NESLPQGNGK ALGTVTVTET AYGLLFTPHL TGLAPGIHGF DATA SEQUENCE HLHEKPScAP GMKDGKAVPA LAAGGHLDPN KTGVHLGPYN DKGHLGDLPG DATA SEQUENCE LVVNADGTAT YPVLAPRLKS LSEVKQHALM IHAGGDNYSD HPMPLGGGGA DATA SEQUENCE RMAcGVIE 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 4 N HA 0.000 nan 4.740 nan 0.000 0.220 4 N C 0.000 175.507 175.510 -0.004 0.000 1.280 4 N CA 0.000 53.049 53.050 -0.001 0.000 0.885 4 N CB 0.000 38.488 38.487 0.002 0.000 1.341 5 D N 0.119 120.517 120.400 -0.004 0.000 10.695 5 D HA 0.331 4.971 4.640 -0.000 0.000 0.330 5 D C -0.545 175.749 176.300 -0.010 0.000 3.085 5 D CA 2.072 56.068 54.000 -0.007 0.000 2.708 5 D CB -0.804 39.991 40.800 -0.008 0.000 1.181 5 D HN 1.005 nan 8.370 nan 0.000 0.923 6 K N -0.797 119.596 120.400 -0.012 0.000 2.583 6 K HA 0.808 5.128 4.320 -0.000 0.000 0.260 6 K C -0.303 176.286 176.600 -0.019 0.000 0.931 6 K CA -0.099 56.178 56.287 -0.016 0.000 0.849 6 K CB 1.038 33.529 32.500 -0.015 0.000 1.347 6 K HN 1.170 nan 8.250 nan 0.000 0.425 7 A N 0.879 123.685 122.820 -0.023 0.000 2.531 7 A HA 0.621 4.941 4.320 -0.000 0.000 0.236 7 A C 0.550 178.114 177.584 -0.034 0.000 1.062 7 A CA 0.877 52.899 52.037 -0.025 0.000 0.760 7 A CB -0.017 18.968 19.000 -0.025 0.000 0.995 7 A HN 1.893 nan 8.150 nan 0.000 0.501 8 S N 1.037 116.718 115.700 -0.032 0.000 2.537 8 S HA 0.713 5.183 4.470 -0.000 0.000 0.271 8 S C -0.706 173.874 174.600 -0.033 0.000 1.148 8 S CA -0.285 57.892 58.200 -0.039 0.000 0.868 8 S CB 0.776 63.959 63.200 -0.028 0.000 1.115 8 S HN 1.372 nan 8.310 nan 0.000 0.461 9 M N 1.484 121.060 119.600 -0.040 0.000 2.683 9 M HA 0.713 5.193 4.480 -0.000 0.000 0.274 9 M C -1.368 174.924 176.300 -0.013 0.000 1.272 9 M CA -0.576 54.710 55.300 -0.023 0.000 0.833 9 M CB 1.832 34.419 32.600 -0.021 0.000 1.708 9 M HN 0.402 nan 8.290 nan 0.000 0.463 10 T N 1.434 115.991 114.554 0.004 0.000 2.841 10 T HA 0.718 5.067 4.350 -0.000 0.000 0.283 10 T C -1.036 173.687 174.700 0.037 0.000 1.000 10 T CA -0.554 61.561 62.100 0.024 0.000 0.977 10 T CB 1.908 70.787 68.868 0.017 0.000 0.979 10 T HN 0.523 nan 8.240 nan 0.000 0.446 11 V N 3.489 123.442 119.914 0.064 0.000 2.540 11 V HA 0.487 4.607 4.120 -0.000 0.000 0.302 11 V C -0.146 175.994 176.094 0.077 0.000 1.035 11 V CA -1.116 61.228 62.300 0.074 0.000 0.873 11 V CB 1.879 33.767 31.823 0.107 0.000 0.992 11 V HN 0.720 nan 8.190 nan 0.000 0.428 12 K N 4.320 124.755 120.400 0.057 0.000 2.172 12 K HA 0.605 4.925 4.320 -0.000 0.000 0.276 12 K C -1.009 175.622 176.600 0.052 0.000 1.013 12 K CA -0.557 55.760 56.287 0.049 0.000 0.913 12 K CB 1.282 33.801 32.500 0.031 0.000 1.055 12 K HN 0.413 nan 8.250 nan 0.000 0.461 13 I N 2.827 123.427 120.570 0.050 0.000 2.404 13 I HA 0.304 4.473 4.170 -0.000 0.000 0.293 13 I C -0.192 175.937 176.117 0.019 0.000 0.992 13 I CA -0.676 60.650 61.300 0.043 0.000 1.149 13 I CB 1.363 39.394 38.000 0.051 0.000 1.315 13 I HN 0.591 nan 8.210 nan 0.000 0.446 14 N N 4.125 122.830 118.700 0.008 0.000 2.312 14 N HA 0.310 5.050 4.740 -0.000 0.000 0.296 14 N C -0.558 174.944 175.510 -0.014 0.000 1.193 14 N CA -0.717 52.332 53.050 -0.002 0.000 0.773 14 N CB 2.025 40.511 38.487 -0.002 0.000 1.435 14 N HN 0.465 nan 8.380 nan 0.000 0.484 15 E N 0.335 120.526 120.200 -0.016 0.000 2.413 15 E HA 0.080 4.430 4.350 -0.000 0.000 0.263 15 E C -0.429 176.157 176.600 -0.023 0.000 1.015 15 E CA 0.498 56.885 56.400 -0.023 0.000 0.916 15 E CB 0.550 30.239 29.700 -0.018 0.000 0.947 15 E HN 0.298 nan 8.360 nan 0.000 0.440 16 S N 3.343 119.024 115.700 -0.031 0.000 2.420 16 S HA 0.332 4.802 4.470 -0.000 0.000 0.313 16 S C -0.221 174.366 174.600 -0.022 0.000 1.079 16 S CA -0.581 57.600 58.200 -0.032 0.000 1.104 16 S CB 0.242 63.411 63.200 -0.052 0.000 0.969 16 S HN 0.284 nan 8.310 nan 0.000 0.471 17 L N 3.983 125.196 121.223 -0.015 0.000 2.313 17 L HA 0.454 4.794 4.340 -0.000 0.000 0.268 17 L C -1.728 175.138 176.870 -0.007 0.000 1.010 17 L CA -2.677 52.157 54.840 -0.009 0.000 0.814 17 L CB 1.174 43.229 42.059 -0.006 0.000 1.304 17 L HN 0.283 nan 8.230 nan 0.000 0.441 18 P HA -0.171 nan 4.420 nan 0.000 0.216 18 P C 1.257 178.555 177.300 -0.002 0.000 1.153 18 P CA 0.842 63.941 63.100 -0.002 0.000 0.848 18 P CB 0.197 31.898 31.700 0.001 0.000 0.787 19 Q N -0.319 119.480 119.800 -0.002 0.000 2.061 19 Q HA -0.082 4.258 4.340 -0.000 0.000 0.204 19 Q C 1.146 177.145 176.000 -0.003 0.000 0.984 19 Q CA 2.252 58.054 55.803 -0.002 0.000 0.846 19 Q CB -0.532 28.206 28.738 -0.002 0.000 0.902 19 Q HN 0.257 nan 8.270 nan 0.000 0.421 20 G N -0.751 108.046 108.800 -0.005 0.000 2.512 20 G HA2 0.012 3.972 3.960 -0.000 0.000 0.181 20 G HA3 0.012 3.972 3.960 -0.000 0.000 0.181 20 G C -1.223 173.672 174.900 -0.008 0.000 1.173 20 G CA -0.598 44.499 45.100 -0.006 0.000 0.988 20 G HN 0.185 nan 8.290 nan 0.000 0.485 21 N N 0.643 119.339 118.700 -0.007 0.000 2.503 21 N HA 0.576 5.316 4.740 -0.000 0.000 0.267 21 N C 0.633 176.139 175.510 -0.007 0.000 1.214 21 N CA 0.768 53.814 53.050 -0.008 0.000 0.959 21 N CB 1.389 39.873 38.487 -0.005 0.000 1.142 21 N HN 0.891 nan 8.380 nan 0.000 0.455 22 G N 0.251 109.046 108.800 -0.008 0.000 3.122 22 G HA2 0.308 4.267 3.960 -0.000 0.000 0.180 22 G HA3 0.308 4.267 3.960 -0.000 0.000 0.180 22 G C -0.668 174.229 174.900 -0.006 0.000 1.279 22 G CA -0.512 44.583 45.100 -0.007 0.000 0.987 22 G HN 0.419 nan 8.290 nan 0.000 0.589 23 K N 0.324 120.721 120.400 -0.006 0.000 2.527 23 K HA 0.350 4.669 4.320 -0.000 0.000 0.278 23 K C 0.378 176.975 176.600 -0.004 0.000 0.981 23 K CA 0.168 56.452 56.287 -0.005 0.000 1.009 23 K CB 0.669 33.166 32.500 -0.006 0.000 0.895 23 K HN 0.494 nan 8.250 nan 0.000 0.493 24 A N 3.377 126.197 122.820 -0.001 0.000 2.440 24 A HA 0.166 4.486 4.320 -0.000 0.000 0.251 24 A C 0.698 178.283 177.584 0.002 0.000 1.089 24 A CA -0.245 51.793 52.037 0.002 0.000 0.779 24 A CB -0.006 18.997 19.000 0.005 0.000 1.022 24 A HN 0.791 nan 8.150 nan 0.000 0.492 25 L N 2.159 123.385 121.223 0.004 0.000 2.766 25 L HA 0.415 4.755 4.340 -0.000 0.000 0.242 25 L C 1.222 178.101 176.870 0.015 0.000 1.136 25 L CA 0.589 55.430 54.840 0.001 0.000 0.933 25 L CB -0.398 41.652 42.059 -0.014 0.000 1.241 25 L HN 1.129 nan 8.230 nan 0.000 0.522 26 G N 0.645 109.461 108.800 0.026 0.000 2.341 26 G HA2 -0.083 3.877 3.960 -0.000 0.000 0.196 26 G HA3 -0.083 3.877 3.960 -0.000 0.000 0.196 26 G C -0.418 174.518 174.900 0.060 0.000 1.231 26 G CA -0.231 44.896 45.100 0.044 0.000 1.155 26 G HN 0.150 nan 8.290 nan 0.000 0.529 27 T N -3.119 111.492 114.554 0.096 0.000 2.864 27 T HA 0.748 5.098 4.350 -0.000 0.000 0.299 27 T C -1.098 173.704 174.700 0.170 0.000 1.166 27 T CA -0.182 61.986 62.100 0.113 0.000 1.007 27 T CB 2.088 71.007 68.868 0.084 0.000 1.219 27 T HN 1.551 nan 8.240 nan 0.000 0.506 28 V N 1.610 121.630 119.914 0.177 0.000 2.487 28 V HA 0.529 4.649 4.120 -0.000 0.000 0.298 28 V C 0.031 176.231 176.094 0.175 0.000 1.028 28 V CA -0.722 61.710 62.300 0.220 0.000 0.860 28 V CB 1.868 33.883 31.823 0.321 0.000 0.991 28 V HN 1.144 nan 8.190 nan 0.000 0.427 29 T N 4.581 119.236 114.554 0.167 0.000 2.743 29 T HA 0.461 4.811 4.350 -0.000 0.000 0.293 29 T C -0.135 174.551 174.700 -0.022 0.000 0.945 29 T CA -0.238 61.911 62.100 0.082 0.000 1.030 29 T CB 1.202 70.137 68.868 0.111 0.000 0.912 29 T HN 0.365 nan 8.240 nan 0.000 0.483 30 V N 4.629 124.470 119.914 -0.121 0.000 2.350 30 V HA 0.453 4.572 4.120 -0.000 0.000 0.276 30 V C 0.369 176.334 176.094 -0.217 0.000 1.028 30 V CA -0.569 61.528 62.300 -0.338 0.000 0.860 30 V CB 1.339 32.890 31.823 -0.452 0.000 0.990 30 V HN 0.943 nan 8.190 nan 0.000 0.453 31 T N 4.189 118.619 114.554 -0.207 0.000 2.841 31 T HA 0.388 4.738 4.350 -0.000 0.000 0.283 31 T C -0.352 174.288 174.700 -0.100 0.000 1.000 31 T CA -0.601 61.433 62.100 -0.111 0.000 0.977 31 T CB 1.636 70.471 68.868 -0.056 0.000 0.979 31 T HN 0.699 nan 8.240 nan 0.000 0.446 32 E N 2.198 122.358 120.200 -0.067 0.000 2.316 32 E HA 0.418 4.768 4.350 -0.000 0.000 0.275 32 E C 0.297 176.884 176.600 -0.022 0.000 1.029 32 E CA -0.325 56.048 56.400 -0.044 0.000 0.871 32 E CB 0.766 30.443 29.700 -0.038 0.000 1.022 32 E HN 0.692 nan 8.360 nan 0.000 0.418 33 T N -1.139 113.413 114.554 -0.003 0.000 2.887 33 T HA 0.504 4.854 4.350 -0.000 0.000 0.292 33 T C 0.888 175.574 174.700 -0.023 0.000 1.087 33 T CA -0.352 61.758 62.100 0.017 0.000 1.009 33 T CB 1.594 70.512 68.868 0.083 0.000 1.203 33 T HN 0.310 nan 8.240 nan 0.000 0.518 34 A N -0.095 122.675 122.820 -0.084 0.000 2.131 34 A HA 0.039 4.359 4.320 -0.000 0.000 0.220 34 A C 1.091 178.380 177.584 -0.492 0.000 1.158 34 A CA 1.137 52.982 52.037 -0.320 0.000 0.665 34 A CB -1.094 17.620 19.000 -0.476 0.000 0.795 34 A HN 0.856 nan 8.150 nan 0.000 0.460 35 Y N -1.103 119.203 120.300 0.010 0.000 2.584 35 Y HA 0.458 5.008 4.550 0.000 0.000 0.254 35 Y C 1.242 177.161 175.900 0.031 0.000 1.177 35 Y CA 0.115 58.226 58.100 0.018 0.000 1.216 35 Y CB 0.235 38.706 38.460 0.018 0.000 1.172 35 Y HN 0.488 nan 8.280 nan 0.000 0.529 36 G N -0.009 108.855 108.800 0.107 0.000 2.384 36 G HA2 -0.106 3.854 3.960 -0.000 0.000 0.668 36 G HA3 -0.106 3.854 3.960 -0.000 0.000 0.668 36 G C -1.297 173.650 174.900 0.077 0.000 1.280 36 G CA -1.276 43.878 45.100 0.091 0.000 0.992 36 G HN 0.019 nan 8.290 nan 0.000 0.512 37 L N 0.184 121.453 121.223 0.077 0.000 2.410 37 L HA 0.464 4.804 4.340 -0.000 0.000 0.273 37 L C 0.374 177.277 176.870 0.055 0.000 1.144 37 L CA -0.561 54.281 54.840 0.002 0.000 0.863 37 L CB 0.950 42.986 42.059 -0.038 0.000 1.140 37 L HN 0.553 nan 8.230 nan 0.000 0.463 38 L N 4.557 125.752 121.223 -0.048 0.000 2.282 38 L HA 0.437 4.777 4.340 -0.000 0.000 0.288 38 L C -0.846 175.975 176.870 -0.083 0.000 1.033 38 L CA 0.241 55.105 54.840 0.039 0.000 0.807 38 L CB 0.843 42.919 42.059 0.027 0.000 1.209 38 L HN 0.173 nan 8.230 nan 0.000 0.423 39 F N 3.334 123.336 119.950 0.087 0.000 2.313 39 F HA 0.393 4.919 4.527 -0.000 0.000 0.369 39 F C 0.538 176.395 175.800 0.095 0.000 1.109 39 F CA -0.463 57.617 58.000 0.134 0.000 1.132 39 F CB 0.961 40.117 39.000 0.261 0.000 1.291 39 F HN 0.365 nan 8.300 nan 0.000 0.496 40 T N 5.821 120.465 114.554 0.150 0.000 2.738 40 T HA 0.297 4.646 4.350 -0.000 0.000 0.298 40 T C -2.523 172.177 174.700 0.001 0.000 0.962 40 T CA -1.477 60.643 62.100 0.033 0.000 0.972 40 T CB 0.802 69.667 68.868 -0.006 0.000 0.928 40 T HN 0.175 nan 8.240 nan 0.000 0.474 41 P HA 0.358 nan 4.420 nan 0.000 0.282 41 P C -0.886 176.231 177.300 -0.305 0.000 1.249 41 P CA -0.650 62.406 63.100 -0.074 0.000 0.806 41 P CB 0.770 32.416 31.700 -0.089 0.000 0.984 42 H N 1.045 120.133 119.070 0.030 0.000 2.379 42 H HA 0.414 4.970 4.556 -0.000 0.000 0.229 42 H C -0.237 175.094 175.328 0.006 0.000 1.423 42 H CA -0.205 55.854 56.048 0.018 0.000 1.375 42 H CB -0.174 29.599 29.762 0.019 0.000 1.592 42 H HN 0.138 nan 8.280 nan 0.000 0.507 43 L N 0.166 121.416 121.223 0.046 0.000 2.313 43 L HA 0.716 5.056 4.340 -0.000 0.000 0.268 43 L C 0.303 177.173 176.870 0.000 0.000 1.010 43 L CA -0.732 54.117 54.840 0.014 0.000 0.814 43 L CB 2.290 44.327 42.059 -0.036 0.000 1.304 43 L HN 0.268 nan 8.230 nan 0.000 0.441 44 T N -0.629 113.920 114.554 -0.009 0.000 2.894 44 T HA 0.561 4.911 4.350 -0.000 0.000 0.309 44 T C -0.056 174.630 174.700 -0.024 0.000 1.208 44 T CA 0.231 62.325 62.100 -0.010 0.000 1.016 44 T CB 1.538 70.409 68.868 0.005 0.000 1.192 44 T HN 0.991 nan 8.240 nan 0.000 0.491 45 G N 2.180 110.967 108.800 -0.022 0.000 2.256 45 G HA2 -0.143 3.817 3.960 -0.000 0.000 0.272 45 G HA3 -0.143 3.817 3.960 -0.000 0.000 0.272 45 G C -0.403 174.471 174.900 -0.044 0.000 1.076 45 G CA 0.402 45.487 45.100 -0.025 0.000 0.882 45 G HN 0.717 nan 8.290 nan 0.000 0.497 46 L N -0.445 120.743 121.223 -0.057 0.000 2.323 46 L HA 0.841 5.180 4.340 -0.000 0.000 0.265 46 L C 0.940 177.793 176.870 -0.029 0.000 1.012 46 L CA -0.935 53.845 54.840 -0.099 0.000 0.820 46 L CB 1.960 43.897 42.059 -0.205 0.000 1.334 46 L HN 0.360 nan 8.230 nan 0.000 0.427 47 A N 2.362 125.196 122.820 0.023 0.000 2.492 47 A HA 0.443 4.763 4.320 -0.000 0.000 0.254 47 A C -2.355 175.351 177.584 0.203 0.000 1.091 47 A CA -1.017 51.098 52.037 0.129 0.000 0.768 47 A CB -0.620 18.498 19.000 0.197 0.000 1.028 47 A HN 0.346 nan 8.150 nan 0.000 0.498 48 P HA 0.367 nan 4.420 nan 0.000 0.264 48 P C 0.763 178.102 177.300 0.064 0.000 1.183 48 P CA 1.623 64.765 63.100 0.071 0.000 0.763 48 P CB 0.650 32.365 31.700 0.026 0.000 0.807 49 G N 1.892 110.717 108.800 0.042 0.000 2.298 49 G HA2 -0.002 3.958 3.960 -0.000 0.000 0.309 49 G HA3 -0.002 3.958 3.960 -0.000 0.000 0.309 49 G C -1.545 173.328 174.900 -0.044 0.000 1.279 49 G CA -0.844 44.228 45.100 -0.046 0.000 1.042 49 G HN 0.443 nan 8.290 nan 0.000 0.480 50 I N 1.639 122.112 120.570 -0.161 0.000 2.354 50 I HA 0.448 4.618 4.170 -0.000 0.000 0.292 50 I C -0.188 175.794 176.117 -0.224 0.000 0.989 50 I CA -0.726 60.510 61.300 -0.107 0.000 1.188 50 I CB 1.617 39.565 38.000 -0.087 0.000 1.342 50 I HN 0.407 nan 8.210 nan 0.000 0.457 51 H N 4.153 123.206 119.070 -0.029 0.000 2.538 51 H HA 0.294 4.850 4.556 -0.001 0.000 0.353 51 H C 0.210 175.561 175.328 0.038 0.000 1.109 51 H CA -0.774 55.277 56.048 0.004 0.000 1.192 51 H CB 2.098 31.848 29.762 -0.019 0.000 1.555 51 H HN 0.776 nan 8.280 nan 0.000 0.518 52 G N 1.739 110.645 108.800 0.176 0.000 2.287 52 G HA2 0.055 4.015 3.960 -0.000 0.000 0.235 52 G HA3 0.055 4.015 3.960 -0.000 0.000 0.235 52 G C -0.860 174.021 174.900 -0.032 0.000 1.258 52 G CA 0.267 45.413 45.100 0.077 0.000 0.884 52 G HN 0.394 nan 8.290 nan 0.000 0.518 53 F N 3.332 122.890 119.950 -0.653 0.000 2.902 53 F HA 0.416 4.943 4.527 0.000 0.000 0.368 53 F C -0.423 175.086 175.800 -0.485 0.000 1.202 53 F CA -1.250 56.496 58.000 -0.423 0.000 1.109 53 F CB 0.694 39.580 39.000 -0.190 0.000 1.418 53 F HN 0.643 nan 8.300 nan 0.000 0.527 54 H N 3.809 122.846 119.070 -0.055 0.000 2.865 54 H HA 0.656 5.212 4.556 -0.000 0.000 0.372 54 H C -1.057 174.203 175.328 -0.113 0.000 1.173 54 H CA -1.236 54.697 56.048 -0.191 0.000 1.147 54 H CB 2.176 31.771 29.762 -0.277 0.000 1.805 54 H HN 0.356 nan 8.280 nan 0.000 0.553 55 L N 2.597 123.799 121.223 -0.036 0.000 2.276 55 L HA 0.294 4.634 4.340 -0.000 0.000 0.286 55 L C 0.062 177.006 176.870 0.124 0.000 1.061 55 L CA -0.321 54.539 54.840 0.032 0.000 0.807 55 L CB 0.459 42.471 42.059 -0.078 0.000 1.177 55 L HN 0.546 nan 8.230 nan 0.000 0.429 56 H N 1.623 120.731 119.070 0.063 0.000 2.525 56 H HA 0.101 4.656 4.556 -0.000 0.000 0.340 56 H C 0.307 175.689 175.328 0.090 0.000 1.168 56 H CA -0.559 55.546 56.048 0.095 0.000 1.247 56 H CB 2.485 32.322 29.762 0.125 0.000 1.568 56 H HN 0.670 nan 8.280 nan 0.000 0.536 57 E N 1.802 122.097 120.200 0.160 0.000 2.051 57 E HA -0.104 4.245 4.350 -0.000 0.000 0.192 57 E C -0.308 176.472 176.600 0.300 0.000 0.991 57 E CA 1.097 57.604 56.400 0.180 0.000 0.799 57 E CB 0.302 30.050 29.700 0.079 0.000 0.748 57 E HN 0.399 nan 8.360 nan 0.000 0.449 58 K N 0.843 121.357 120.400 0.190 0.000 2.130 58 K HA 0.201 4.521 4.320 -0.000 0.000 0.268 58 K C -2.376 174.280 176.600 0.094 0.000 0.983 58 K CA -2.007 54.351 56.287 0.117 0.000 0.893 58 K CB 1.468 34.013 32.500 0.075 0.000 1.066 58 K HN -0.056 nan 8.250 nan 0.000 0.450 59 P HA 0.022 nan 4.420 nan 0.000 0.249 59 P C -0.938 176.371 177.300 0.015 0.000 1.686 59 P CA 0.201 63.304 63.100 0.007 0.000 0.873 59 P CB 0.213 31.887 31.700 -0.043 0.000 1.828 60 S N -0.981 114.735 115.700 0.028 0.000 2.549 60 S HA 0.403 4.872 4.470 -0.000 0.000 0.280 60 S C 0.317 174.921 174.600 0.007 0.000 1.109 60 S CA -0.465 57.744 58.200 0.015 0.000 0.905 60 S CB 0.878 64.086 63.200 0.013 0.000 1.081 60 S HN 0.109 nan 8.310 nan 0.000 0.477 61 c N 3.013 121.610 118.600 -0.004 0.000 3.336 61 c HA 0.632 5.202 4.570 -0.000 0.000 0.291 61 c C 1.320 175.397 174.090 -0.021 0.000 1.363 61 c CA -0.048 56.269 56.329 -0.021 0.000 1.737 61 c CB -1.355 41.144 42.510 -0.019 0.000 2.274 61 c HN 0.905 nan 8.230 nan 0.000 0.663 62 A N 2.435 125.248 122.820 -0.010 0.000 2.448 62 A HA 0.474 4.794 4.320 -0.000 0.000 0.239 62 A C -2.271 175.307 177.584 -0.010 0.000 1.080 62 A CA -0.287 51.745 52.037 -0.008 0.000 0.779 62 A CB -0.245 18.753 19.000 -0.002 0.000 1.026 62 A HN 0.240 nan 8.150 nan 0.000 0.499 63 P HA 0.408 nan 4.420 nan 0.000 0.273 63 P C 0.227 177.526 177.300 -0.001 0.000 1.250 63 P CA 0.214 63.311 63.100 -0.006 0.000 0.793 63 P CB 0.721 32.419 31.700 -0.004 0.000 1.011 64 G N 0.276 109.078 108.800 0.002 0.000 2.642 64 G HA2 0.610 4.570 3.960 -0.000 0.000 0.293 64 G HA3 0.610 4.570 3.960 -0.000 0.000 0.293 64 G C -1.361 173.542 174.900 0.005 0.000 1.341 64 G CA -0.578 44.525 45.100 0.005 0.000 0.916 64 G HN 0.196 nan 8.290 nan 0.000 0.474 65 M N 0.954 120.558 119.600 0.006 0.000 2.157 65 M HA 0.584 5.064 4.480 -0.000 0.000 0.354 65 M C 0.113 176.417 176.300 0.006 0.000 1.170 65 M CA -1.021 54.282 55.300 0.006 0.000 1.060 65 M CB 0.486 33.089 32.600 0.005 0.000 1.615 65 M HN 0.705 nan 8.290 nan 0.000 0.460 66 K N 1.603 122.007 120.400 0.007 0.000 2.640 66 K HA 0.467 4.787 4.320 -0.000 0.000 0.245 66 K C -0.150 176.454 176.600 0.006 0.000 0.962 66 K CA -0.526 55.766 56.287 0.007 0.000 0.896 66 K CB 0.171 32.677 32.500 0.009 0.000 1.147 66 K HN 0.796 nan 8.250 nan 0.000 0.445 67 D N 1.564 121.967 120.400 0.005 0.000 2.800 67 D HA -0.192 4.447 4.640 -0.000 0.000 0.232 67 D C 0.970 177.272 176.300 0.004 0.000 1.137 67 D CA 2.432 56.435 54.000 0.005 0.000 0.718 67 D CB -1.135 39.668 40.800 0.005 0.000 1.084 67 D HN 1.964 nan 8.370 nan 0.000 0.432 68 G N -1.638 107.164 108.800 0.004 0.000 2.157 68 G HA2 -0.123 3.837 3.960 -0.000 0.000 0.248 68 G HA3 -0.123 3.837 3.960 -0.000 0.000 0.248 68 G C 0.282 175.185 174.900 0.004 0.000 0.979 68 G CA 1.172 46.274 45.100 0.004 0.000 0.650 68 G HN 0.963 nan 8.290 nan 0.000 0.529 69 K N -0.478 119.924 120.400 0.005 0.000 2.324 69 K HA 0.997 5.317 4.320 -0.000 0.000 0.253 69 K C 0.118 176.721 176.600 0.005 0.000 0.932 69 K CA 0.270 56.560 56.287 0.005 0.000 0.799 69 K CB 1.662 34.166 32.500 0.006 0.000 1.154 69 K HN 1.908 nan 8.250 nan 0.000 0.425 70 A N 1.659 124.481 122.820 0.004 0.000 2.444 70 A HA 0.517 4.837 4.320 -0.000 0.000 0.273 70 A C -0.096 177.491 177.584 0.004 0.000 1.136 70 A CA -0.204 51.835 52.037 0.004 0.000 0.799 70 A CB -0.295 18.706 19.000 0.002 0.000 1.081 70 A HN 0.769 nan 8.150 nan 0.000 0.509 71 V N 6.483 126.400 119.914 0.005 0.000 2.370 71 V HA 0.264 4.384 4.120 -0.000 0.000 0.283 71 V C -2.224 173.871 176.094 0.000 0.000 1.023 71 V CA -1.725 60.578 62.300 0.006 0.000 0.857 71 V CB 1.462 33.291 31.823 0.011 0.000 0.985 71 V HN 0.729 nan 8.190 nan 0.000 0.443 72 P HA 0.094 nan 4.420 nan 0.000 0.261 72 P C 0.644 177.925 177.300 -0.031 0.000 1.183 72 P CA 0.972 64.062 63.100 -0.016 0.000 0.761 72 P CB 0.598 32.288 31.700 -0.016 0.000 0.785 73 A N 2.617 125.414 122.820 -0.038 0.000 2.910 73 A HA -0.252 4.068 4.320 -0.000 0.000 0.267 73 A C 1.306 178.860 177.584 -0.049 0.000 1.310 73 A CA 1.144 53.146 52.037 -0.059 0.000 0.934 73 A CB -2.463 16.472 19.000 -0.109 0.000 1.057 73 A HN 0.544 nan 8.150 nan 0.000 0.742 74 L N -0.845 120.367 121.223 -0.018 0.000 2.187 74 L HA 0.098 4.438 4.340 -0.000 0.000 0.213 74 L C 2.495 179.375 176.870 0.016 0.000 1.100 74 L CA 2.711 57.554 54.840 0.006 0.000 0.765 74 L CB -0.678 41.388 42.059 0.012 0.000 0.904 74 L HN 0.892 nan 8.230 nan 0.000 0.437 75 A N -1.059 121.765 122.820 0.008 0.000 2.248 75 A HA 0.131 4.451 4.320 -0.000 0.000 0.210 75 A C 2.215 179.817 177.584 0.031 0.000 1.174 75 A CA 1.032 53.079 52.037 0.016 0.000 0.750 75 A CB -0.806 18.199 19.000 0.009 0.000 0.780 75 A HN 0.483 nan 8.150 nan 0.000 0.478 76 A N -1.235 121.606 122.820 0.035 0.000 2.218 76 A HA 0.466 4.786 4.320 -0.000 0.000 0.209 76 A C 1.552 179.223 177.584 0.145 0.000 1.168 76 A CA 1.170 53.251 52.037 0.074 0.000 0.804 76 A CB -0.935 18.077 19.000 0.020 0.000 0.834 76 A HN 1.992 nan 8.150 nan 0.000 0.482 77 G N -1.608 107.264 108.800 0.120 0.000 2.698 77 G HA2 0.183 4.143 3.960 -0.000 0.000 0.233 77 G HA3 0.183 4.143 3.960 -0.000 0.000 0.233 77 G C 0.582 175.577 174.900 0.159 0.000 1.352 77 G CA -0.265 44.898 45.100 0.104 0.000 0.879 77 G HN 1.339 nan 8.290 nan 0.000 0.567 78 G N -1.878 106.919 108.800 -0.005 0.000 2.494 78 G HA2 0.554 4.514 3.960 -0.000 0.000 0.270 78 G HA3 0.554 4.514 3.960 -0.000 0.000 0.270 78 G C 0.098 174.754 174.900 -0.407 0.000 1.423 78 G CA 0.056 45.027 45.100 -0.214 0.000 1.055 78 G HN 0.945 nan 8.290 nan 0.000 0.536 79 H N -1.172 117.511 119.070 -0.645 0.000 2.732 79 H HA 0.155 4.710 4.556 -0.000 0.000 0.351 79 H C 0.190 175.223 175.328 -0.491 0.000 1.090 79 H CA -1.017 54.596 56.048 -0.725 0.000 1.431 79 H CB 1.450 30.734 29.762 -0.796 0.000 1.447 79 H HN 0.228 nan 8.280 nan 0.000 0.582 80 L N 3.039 124.140 121.223 -0.202 0.000 2.660 80 L HA -0.053 4.287 4.340 -0.000 0.000 0.272 80 L C -0.161 176.629 176.870 -0.134 0.000 1.194 80 L CA 0.711 55.435 54.840 -0.193 0.000 0.945 80 L CB -0.161 41.727 42.059 -0.285 0.000 1.212 80 L HN 0.678 nan 8.230 nan 0.000 0.490 81 D N 5.698 126.047 120.400 -0.084 0.000 2.846 81 D HA 0.322 4.962 4.640 -0.000 0.000 0.279 81 D C -1.915 174.392 176.300 0.011 0.000 1.222 81 D CA -1.031 52.975 54.000 0.011 0.000 0.769 81 D CB 0.856 41.708 40.800 0.087 0.000 1.299 81 D HN 0.287 nan 8.370 nan 0.000 0.537 82 P HA -0.074 nan 4.420 nan 0.000 0.215 82 P C 0.829 178.136 177.300 0.013 0.000 1.153 82 P CA 0.854 63.957 63.100 0.005 0.000 0.853 82 P CB 0.326 32.026 31.700 0.001 0.000 0.788 83 N N -1.512 117.196 118.700 0.013 0.000 2.521 83 N HA -0.047 4.692 4.740 -0.000 0.000 0.188 83 N C -0.154 175.367 175.510 0.018 0.000 1.146 83 N CA 0.290 53.347 53.050 0.012 0.000 0.893 83 N CB -0.545 37.946 38.487 0.005 0.000 0.975 83 N HN -0.144 nan 8.380 nan 0.000 0.451 84 K N -0.957 119.461 120.400 0.030 0.000 3.150 84 K HA -0.159 4.160 4.320 -0.000 0.000 0.267 84 K C 1.301 177.922 176.600 0.034 0.000 1.028 84 K CA 1.011 57.320 56.287 0.036 0.000 0.753 84 K CB -3.005 29.509 32.500 0.022 0.000 1.288 84 K HN 0.754 nan 8.250 nan 0.000 0.473 85 T N -3.198 111.380 114.554 0.040 0.000 2.985 85 T HA 0.147 4.497 4.350 -0.000 0.000 0.266 85 T C 1.904 176.603 174.700 -0.001 0.000 1.076 85 T CA 1.343 63.443 62.100 0.000 0.000 1.135 85 T CB -0.045 68.796 68.868 -0.046 0.000 0.890 85 T HN 1.936 nan 8.240 nan 0.000 0.480 86 G N 0.559 109.402 108.800 0.072 0.000 2.203 86 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.263 86 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.263 86 G C 0.065 174.973 174.900 0.014 0.000 1.012 86 G CA 0.392 45.558 45.100 0.109 0.000 0.749 86 G HN 1.114 nan 8.290 nan 0.000 0.512 87 V N -0.925 118.826 119.914 -0.270 0.000 2.971 87 V HA 0.711 4.831 4.120 -0.000 0.000 0.309 87 V C -0.481 175.126 176.094 -0.813 0.000 1.130 87 V CA -1.004 61.072 62.300 -0.375 0.000 0.964 87 V CB 2.175 33.880 31.823 -0.197 0.000 1.029 87 V HN 0.539 nan 8.190 nan 0.000 0.427 88 H N 5.366 124.134 119.070 -0.503 0.000 2.597 88 H HA 0.598 5.154 4.556 -0.000 0.000 0.303 88 H C 0.016 175.224 175.328 -0.200 0.000 1.057 88 H CA -0.103 55.746 56.048 -0.330 0.000 1.261 88 H CB 1.159 30.880 29.762 -0.068 0.000 1.397 88 H HN 0.569 nan 8.280 nan 0.000 0.461 89 L N 4.463 125.412 121.223 -0.456 0.000 3.259 89 L HA 0.374 4.714 4.340 -0.000 0.000 0.292 89 L C 0.877 177.568 176.870 -0.299 0.000 1.219 89 L CA 0.292 54.973 54.840 -0.265 0.000 1.035 89 L CB 0.421 42.373 42.059 -0.178 0.000 1.424 89 L HN 0.980 nan 8.230 nan 0.000 0.603 90 G N 1.102 109.588 108.800 -0.523 0.000 2.728 90 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.294 90 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.294 90 G C -2.509 172.011 174.900 -0.635 0.000 1.342 90 G CA -0.387 44.338 45.100 -0.624 0.000 0.866 90 G HN -0.019 nan 8.290 nan 0.000 0.534 91 P HA 0.133 nan 4.420 nan 0.000 0.236 91 P C 0.643 177.605 177.300 -0.562 0.000 1.177 91 P CA 1.339 63.971 63.100 -0.780 0.000 0.773 91 P CB -0.083 30.977 31.700 -1.067 0.000 0.878 92 Y N -2.343 117.819 120.300 -0.229 0.000 2.612 92 Y HA 0.340 4.889 4.550 -0.001 0.000 0.250 92 Y C 0.667 176.509 175.900 -0.096 0.000 1.175 92 Y CA -0.824 57.198 58.100 -0.129 0.000 1.205 92 Y CB 0.236 38.633 38.460 -0.106 0.000 1.201 92 Y HN -0.124 nan 8.280 nan 0.000 0.532 93 N N 0.930 119.604 118.700 -0.043 0.000 2.448 93 N HA 0.091 4.831 4.740 -0.000 0.000 0.279 93 N C -0.153 175.318 175.510 -0.065 0.000 1.025 93 N CA -0.130 52.896 53.050 -0.040 0.000 0.898 93 N CB 1.259 39.710 38.487 -0.060 0.000 1.303 93 N HN 0.087 nan 8.380 nan 0.000 0.495 94 D N 2.095 122.474 120.400 -0.035 0.000 2.310 94 D HA -0.040 4.600 4.640 -0.000 0.000 0.212 94 D C 0.552 176.823 176.300 -0.048 0.000 0.965 94 D CA 1.062 55.041 54.000 -0.035 0.000 0.879 94 D CB 0.536 41.327 40.800 -0.015 0.000 0.921 94 D HN 0.563 nan 8.370 nan 0.000 0.510 95 K N -0.070 120.296 120.400 -0.057 0.000 2.444 95 K HA 0.191 4.511 4.320 -0.000 0.000 0.193 95 K C 1.088 177.628 176.600 -0.100 0.000 1.024 95 K CA -0.125 56.126 56.287 -0.060 0.000 1.077 95 K CB 1.078 33.551 32.500 -0.045 0.000 0.833 95 K HN -0.031 nan 8.250 nan 0.000 0.517 96 G N -0.455 108.262 108.800 -0.139 0.000 3.016 96 G HA2 0.202 4.161 3.960 -0.000 0.000 0.270 96 G HA3 0.202 4.161 3.960 -0.000 0.000 0.270 96 G C -1.242 173.556 174.900 -0.171 0.000 1.352 96 G CA -0.838 44.121 45.100 -0.235 0.000 1.060 96 G HN 0.208 nan 8.290 nan 0.000 0.538 97 H N 0.077 119.077 119.070 -0.118 0.000 3.157 97 H HA -0.038 4.517 4.556 -0.000 0.000 0.299 97 H C 1.447 176.686 175.328 -0.149 0.000 0.961 97 H CA -0.465 55.517 56.048 -0.110 0.000 1.428 97 H CB 1.158 30.872 29.762 -0.081 0.000 1.459 97 H HN 0.280 nan 8.280 nan 0.000 0.566 98 L N 3.936 125.162 121.223 0.006 0.000 2.187 98 L HA -0.078 4.262 4.340 -0.000 0.000 0.213 98 L C 2.214 179.028 176.870 -0.092 0.000 1.100 98 L CA 1.963 56.772 54.840 -0.053 0.000 0.765 98 L CB -0.506 41.525 42.059 -0.047 0.000 0.904 98 L HN 0.795 nan 8.230 nan 0.000 0.437 99 G N -1.500 107.237 108.800 -0.104 0.000 2.956 99 G HA2 -0.083 3.877 3.960 -0.000 0.000 0.207 99 G HA3 -0.083 3.877 3.960 -0.000 0.000 0.207 99 G C -0.080 174.702 174.900 -0.197 0.000 1.162 99 G CA -0.119 44.886 45.100 -0.158 0.000 0.796 99 G HN 0.329 nan 8.290 nan 0.000 0.527 100 D N 0.894 121.173 120.400 -0.201 0.000 2.336 100 D HA 0.371 5.010 4.640 -0.000 0.000 0.249 100 D C 0.538 176.680 176.300 -0.263 0.000 1.213 100 D CA 0.156 54.016 54.000 -0.235 0.000 0.870 100 D CB 1.391 41.972 40.800 -0.365 0.000 1.076 100 D HN 0.095 nan 8.370 nan 0.000 0.483 101 L N 3.325 124.413 121.223 -0.224 0.000 2.331 101 L HA 0.541 4.881 4.340 -0.000 0.000 0.268 101 L C -2.145 174.625 176.870 -0.166 0.000 1.015 101 L CA -2.261 52.397 54.840 -0.303 0.000 0.807 101 L CB 0.974 42.689 42.059 -0.573 0.000 1.293 101 L HN 0.062 nan 8.230 nan 0.000 0.451 102 P HA 0.077 nan 4.420 nan 0.000 0.272 102 P C -0.213 177.258 177.300 0.285 0.000 1.230 102 P CA -0.267 62.870 63.100 0.062 0.000 0.788 102 P CB 0.418 32.201 31.700 0.138 0.000 0.949 103 G N 1.377 110.401 108.800 0.372 0.000 2.391 103 G HA2 0.161 4.121 3.960 -0.000 0.000 0.234 103 G HA3 0.161 4.121 3.960 -0.000 0.000 0.234 103 G C -0.561 174.425 174.900 0.143 0.000 1.284 103 G CA -0.192 45.052 45.100 0.239 0.000 0.873 103 G HN 0.502 nan 8.290 nan 0.000 0.549 104 L N 3.556 124.783 121.223 0.007 0.000 2.315 104 L HA 0.351 4.691 4.340 -0.000 0.000 0.283 104 L C 0.200 177.039 176.870 -0.051 0.000 1.089 104 L CA -0.134 54.571 54.840 -0.224 0.000 0.833 104 L CB 1.135 42.800 42.059 -0.657 0.000 1.170 104 L HN 0.229 nan 8.230 nan 0.000 0.442 105 V N 6.534 126.435 119.914 -0.020 0.000 2.432 105 V HA 0.278 4.398 4.120 -0.000 0.000 0.271 105 V C 0.012 176.095 176.094 -0.017 0.000 1.046 105 V CA -0.459 61.823 62.300 -0.031 0.000 0.945 105 V CB 1.219 32.953 31.823 -0.149 0.000 0.992 105 V HN 0.514 nan 8.190 nan 0.000 0.471 106 V N 5.895 125.819 119.914 0.017 0.000 2.384 106 V HA 0.400 4.520 4.120 -0.000 0.000 0.287 106 V C 0.307 176.405 176.094 0.006 0.000 1.020 106 V CA -0.998 61.310 62.300 0.013 0.000 0.850 106 V CB 1.589 33.443 31.823 0.051 0.000 0.987 106 V HN 0.857 nan 8.190 nan 0.000 0.436 107 N N 2.980 121.678 118.700 -0.004 0.000 2.288 107 N HA 0.160 4.900 4.740 -0.000 0.000 0.237 107 N C 1.377 176.888 175.510 0.001 0.000 1.311 107 N CA 0.356 53.403 53.050 -0.005 0.000 0.909 107 N CB 0.735 39.223 38.487 0.001 0.000 1.167 107 N HN 0.732 nan 8.380 nan 0.000 0.476 108 A N 0.060 122.879 122.820 -0.002 0.000 2.070 108 A HA -0.169 4.151 4.320 -0.000 0.000 0.220 108 A C 1.087 178.673 177.584 0.004 0.000 1.159 108 A CA 1.644 53.681 52.037 0.000 0.000 0.656 108 A CB -0.392 18.607 19.000 -0.002 0.000 0.800 108 A HN 0.750 nan 8.150 nan 0.000 0.453 109 D N -2.592 117.810 120.400 0.004 0.000 2.339 109 D HA 0.284 4.924 4.640 -0.000 0.000 0.217 109 D C 1.136 177.437 176.300 0.002 0.000 1.050 109 D CA 0.807 54.809 54.000 0.004 0.000 0.856 109 D CB -0.477 40.326 40.800 0.005 0.000 0.922 109 D HN 0.707 nan 8.370 nan 0.000 0.518 110 G N 0.334 109.135 108.800 0.002 0.000 2.176 110 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.253 110 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.253 110 G C 0.474 175.363 174.900 -0.019 0.000 0.979 110 G CA 0.477 45.574 45.100 -0.005 0.000 0.641 110 G HN 0.763 nan 8.290 nan 0.000 0.530 111 T N -1.447 113.100 114.554 -0.011 0.000 2.899 111 T HA 0.781 5.131 4.350 -0.000 0.000 0.284 111 T C 0.111 174.796 174.700 -0.026 0.000 1.004 111 T CA 0.375 62.466 62.100 -0.014 0.000 1.043 111 T CB 2.287 71.157 68.868 0.002 0.000 1.013 111 T HN 1.727 nan 8.240 nan 0.000 0.518 112 A N 1.659 124.455 122.820 -0.041 0.000 2.291 112 A HA 0.653 4.973 4.320 -0.000 0.000 0.311 112 A C 0.911 178.460 177.584 -0.058 0.000 1.224 112 A CA -0.446 51.557 52.037 -0.057 0.000 0.821 112 A CB 0.837 19.769 19.000 -0.114 0.000 1.172 112 A HN 1.110 nan 8.150 nan 0.000 0.494 113 T N -1.262 113.276 114.554 -0.026 0.000 2.993 113 T HA 0.160 4.510 4.350 -0.000 0.000 0.260 113 T C 0.116 174.805 174.700 -0.017 0.000 0.939 113 T CA 0.097 62.158 62.100 -0.065 0.000 0.886 113 T CB -0.528 68.325 68.868 -0.026 0.000 1.209 113 T HN 0.481 nan 8.240 nan 0.000 0.518 114 Y N 4.812 125.069 120.300 -0.072 0.000 2.480 114 Y HA 0.431 4.981 4.550 0.000 0.000 0.341 114 Y C -2.691 173.200 175.900 -0.015 0.000 1.031 114 Y CA -2.623 55.457 58.100 -0.034 0.000 1.295 114 Y CB 0.551 39.001 38.460 -0.016 0.000 1.162 114 Y HN 0.020 nan 8.280 nan 0.000 0.523 115 P HA 0.085 nan 4.420 nan 0.000 0.271 115 P C -1.297 175.894 177.300 -0.183 0.000 1.216 115 P CA -0.054 62.932 63.100 -0.190 0.000 0.771 115 P CB 0.825 32.412 31.700 -0.188 0.000 0.864 116 V N 2.213 122.184 119.914 0.095 0.000 2.487 116 V HA 0.535 4.655 4.120 -0.000 0.000 0.298 116 V C -0.621 175.626 176.094 0.254 0.000 1.028 116 V CA -1.182 61.233 62.300 0.192 0.000 0.860 116 V CB 1.442 33.435 31.823 0.283 0.000 0.991 116 V HN 0.297 nan 8.190 nan 0.000 0.427 117 L N 5.218 126.565 121.223 0.205 0.000 2.305 117 L HA 0.836 5.176 4.340 -0.000 0.000 0.281 117 L C 0.541 177.553 176.870 0.237 0.000 1.085 117 L CA 0.140 55.114 54.840 0.224 0.000 0.813 117 L CB 1.145 43.300 42.059 0.160 0.000 1.157 117 L HN 1.027 nan 8.230 nan 0.000 0.436 118 A N 6.759 129.735 122.820 0.259 0.000 2.511 118 A HA 0.590 4.910 4.320 -0.000 0.000 0.340 118 A C -1.956 175.720 177.584 0.153 0.000 1.396 118 A CA -1.253 50.879 52.037 0.158 0.000 0.887 118 A CB 0.109 19.198 19.000 0.147 0.000 1.145 118 A HN 0.720 nan 8.150 nan 0.000 0.497 119 P HA -0.163 nan 4.420 nan 0.000 0.218 119 P C 1.425 178.782 177.300 0.094 0.000 1.148 119 P CA 1.144 64.331 63.100 0.145 0.000 0.822 119 P CB 0.173 31.979 31.700 0.175 0.000 0.784 120 R N -1.439 119.097 120.500 0.060 0.000 2.148 120 R HA 0.030 4.370 4.340 -0.000 0.000 0.223 120 R C 0.375 176.694 176.300 0.032 0.000 1.088 120 R CA 0.407 56.525 56.100 0.030 0.000 0.985 120 R CB -0.525 29.769 30.300 -0.010 0.000 0.880 120 R HN 0.186 nan 8.270 nan 0.000 0.451 121 L N 1.745 123.000 121.223 0.054 0.000 2.331 121 L HA 0.081 4.421 4.340 -0.000 0.000 0.278 121 L C 1.075 177.976 176.870 0.051 0.000 1.106 121 L CA 0.630 55.505 54.840 0.060 0.000 0.824 121 L CB 1.194 43.318 42.059 0.109 0.000 1.142 121 L HN -0.072 nan 8.230 nan 0.000 0.443 122 K N 0.810 121.227 120.400 0.029 0.000 2.399 122 K HA 0.203 4.522 4.320 -0.000 0.000 0.196 122 K C 0.254 176.855 176.600 0.001 0.000 1.117 122 K CA 0.302 56.597 56.287 0.014 0.000 0.965 122 K CB 0.734 33.238 32.500 0.006 0.000 0.983 122 K HN 0.688 nan 8.250 nan 0.000 0.531 123 S N -0.653 115.050 115.700 0.005 0.000 2.579 123 S HA 0.414 4.884 4.470 -0.000 0.000 0.272 123 S C 0.912 175.512 174.600 -0.000 0.000 1.141 123 S CA -0.828 57.370 58.200 -0.004 0.000 0.843 123 S CB 1.267 64.465 63.200 -0.003 0.000 1.122 123 S HN -0.043 nan 8.310 nan 0.000 0.468 124 L N 1.592 122.807 121.223 -0.013 0.000 2.127 124 L HA -0.137 4.202 4.340 -0.000 0.000 0.211 124 L C 2.891 179.773 176.870 0.020 0.000 1.089 124 L CA 1.692 56.526 54.840 -0.010 0.000 0.757 124 L CB -0.886 41.160 42.059 -0.023 0.000 0.899 124 L HN 0.983 nan 8.230 nan 0.000 0.434 125 S N -0.462 115.251 115.700 0.020 0.000 2.440 125 S HA -0.215 4.255 4.470 -0.000 0.000 0.238 125 S C 1.523 176.163 174.600 0.066 0.000 1.010 125 S CA 1.232 59.451 58.200 0.032 0.000 0.972 125 S CB -0.388 62.825 63.200 0.022 0.000 0.774 125 S HN 0.564 nan 8.310 nan 0.000 0.501 126 E N 0.066 120.307 120.200 0.070 0.000 2.481 126 E HA 0.139 4.489 4.350 -0.000 0.000 0.195 126 E C 1.296 177.990 176.600 0.155 0.000 1.047 126 E CA 0.391 56.847 56.400 0.093 0.000 0.867 126 E CB 0.176 29.908 29.700 0.053 0.000 0.858 126 E HN 0.435 nan 8.360 nan 0.000 0.513 127 V N 0.658 120.673 119.914 0.168 0.000 3.572 127 V HA 0.022 4.142 4.120 -0.000 0.000 0.260 127 V C 0.335 176.575 176.094 0.243 0.000 1.324 127 V CA 0.191 62.621 62.300 0.218 0.000 1.068 127 V CB 0.460 32.366 31.823 0.138 0.000 0.837 127 V HN 0.025 nan 8.190 nan 0.000 0.450 128 K N 0.976 121.453 120.400 0.129 0.000 2.382 128 K HA 0.187 4.507 4.320 -0.000 0.000 0.275 128 K C 0.247 176.779 176.600 -0.113 0.000 1.009 128 K CA 0.070 56.374 56.287 0.029 0.000 0.970 128 K CB 0.218 32.720 32.500 0.003 0.000 0.934 128 K HN 0.047 nan 8.250 nan 0.000 0.479 129 Q N 1.137 120.855 119.800 -0.137 0.000 2.493 129 Q HA -0.207 4.133 4.340 -0.000 0.000 0.278 129 Q C -0.874 174.839 176.000 -0.478 0.000 1.216 129 Q CA 1.192 56.841 55.803 -0.257 0.000 0.875 129 Q CB -1.661 26.916 28.738 -0.267 0.000 1.262 129 Q HN 0.664 nan 8.270 nan 0.000 0.468 130 H N -1.785 117.309 119.070 0.039 0.000 2.949 130 H HA 0.730 5.286 4.556 -0.000 0.000 0.356 130 H C -0.336 175.026 175.328 0.056 0.000 1.212 130 H CA -0.287 55.792 56.048 0.052 0.000 1.136 130 H CB 1.660 31.456 29.762 0.056 0.000 1.869 130 H HN 0.157 nan 8.280 nan 0.000 0.556 131 A N 1.737 124.684 122.820 0.211 0.000 2.274 131 A HA 0.359 4.679 4.320 -0.000 0.000 0.309 131 A C -0.543 177.105 177.584 0.106 0.000 1.226 131 A CA -0.515 51.594 52.037 0.120 0.000 0.853 131 A CB 0.192 19.235 19.000 0.072 0.000 1.146 131 A HN 0.369 nan 8.150 nan 0.000 0.518 132 L N 3.199 124.464 121.223 0.070 0.000 2.315 132 L HA 0.585 4.925 4.340 -0.000 0.000 0.283 132 L C -0.188 176.691 176.870 0.015 0.000 1.089 132 L CA 0.131 54.983 54.840 0.019 0.000 0.833 132 L CB 0.593 42.696 42.059 0.073 0.000 1.170 132 L HN 0.768 nan 8.230 nan 0.000 0.442 133 M N 5.756 125.347 119.600 -0.014 0.000 2.436 133 M HA 0.601 5.081 4.480 -0.000 0.000 0.331 133 M C -1.231 175.099 176.300 0.050 0.000 1.135 133 M CA -0.091 55.168 55.300 -0.068 0.000 0.987 133 M CB 1.450 33.896 32.600 -0.258 0.000 1.687 133 M HN 0.450 nan 8.290 nan 0.000 0.445 134 I N 4.456 125.003 120.570 -0.038 0.000 2.418 134 I HA 0.352 4.522 4.170 -0.000 0.000 0.287 134 I C -0.440 175.625 176.117 -0.086 0.000 1.008 134 I CA -0.759 60.556 61.300 0.024 0.000 1.104 134 I CB 1.295 39.288 38.000 -0.013 0.000 1.264 134 I HN 0.606 nan 8.210 nan 0.000 0.438 135 H N 3.441 122.583 119.070 0.120 0.000 2.517 135 H HA 0.391 4.947 4.556 -0.000 0.000 0.346 135 H C 0.697 176.160 175.328 0.225 0.000 1.222 135 H CA -0.323 55.816 56.048 0.151 0.000 1.314 135 H CB 2.004 31.872 29.762 0.176 0.000 1.609 135 H HN 0.727 nan 8.280 nan 0.000 0.571 136 A N 2.002 125.005 122.820 0.305 0.000 1.898 136 A HA 0.079 4.399 4.320 -0.000 0.000 0.214 136 A C 1.465 179.141 177.584 0.153 0.000 1.183 136 A CA 1.119 53.300 52.037 0.240 0.000 0.622 136 A CB -0.624 18.461 19.000 0.141 0.000 0.824 136 A HN 0.677 nan 8.150 nan 0.000 0.444 137 G N -1.579 107.292 108.800 0.119 0.000 2.557 137 G HA2 0.467 4.426 3.960 -0.000 0.000 0.292 137 G HA3 0.467 4.426 3.960 -0.000 0.000 0.292 137 G C 0.535 175.419 174.900 -0.026 0.000 1.237 137 G CA -0.030 45.074 45.100 0.006 0.000 0.978 137 G HN 0.589 nan 8.290 nan 0.000 0.498 138 G N -1.636 107.118 108.800 -0.077 0.000 2.531 138 G HA2 0.455 4.415 3.960 -0.000 0.000 0.253 138 G HA3 0.455 4.415 3.960 -0.000 0.000 0.253 138 G C -1.142 173.746 174.900 -0.019 0.000 1.439 138 G CA -0.072 44.981 45.100 -0.077 0.000 1.056 138 G HN 0.583 nan 8.290 nan 0.000 0.555 139 D N -1.029 119.340 120.400 -0.052 0.000 2.764 139 D HA 0.118 4.758 4.640 -0.000 0.000 0.227 139 D C 0.041 176.150 176.300 -0.318 0.000 1.347 139 D CA -0.656 53.327 54.000 -0.028 0.000 0.953 139 D CB 0.964 41.901 40.800 0.228 0.000 1.476 139 D HN 0.266 nan 8.370 nan 0.000 0.585 140 N N 3.304 121.867 118.700 -0.228 0.000 2.270 140 N HA -0.025 4.715 4.740 -0.000 0.000 0.198 140 N C -0.046 175.338 175.510 -0.209 0.000 1.117 140 N CA -0.133 52.728 53.050 -0.315 0.000 0.845 140 N CB -0.554 37.857 38.487 -0.126 0.000 0.980 140 N HN 0.636 nan 8.380 nan 0.000 0.486 141 Y N -0.963 119.416 120.300 0.132 0.000 3.477 141 Y HA -0.289 4.261 4.550 0.000 0.000 0.216 141 Y C 0.225 176.150 175.900 0.043 0.000 1.296 141 Y CA 0.361 58.489 58.100 0.047 0.000 1.535 141 Y CB -2.116 36.320 38.460 -0.039 0.000 1.482 141 Y HN 0.351 nan 8.280 nan 0.000 0.597 142 S N -1.071 114.800 115.700 0.284 0.000 2.587 142 S HA 0.382 4.852 4.470 -0.000 0.000 0.269 142 S C -0.116 174.468 174.600 -0.026 0.000 1.154 142 S CA -0.708 57.536 58.200 0.073 0.000 0.824 142 S CB 1.533 64.745 63.200 0.021 0.000 1.118 142 S HN 0.165 nan 8.310 nan 0.000 0.462 143 D N 0.919 121.126 120.400 -0.321 0.000 2.339 143 D HA 0.197 4.837 4.640 -0.000 0.000 0.217 143 D C -0.351 175.713 176.300 -0.393 0.000 1.050 143 D CA 0.660 54.435 54.000 -0.374 0.000 0.856 143 D CB 0.033 40.606 40.800 -0.378 0.000 0.922 143 D HN 0.607 nan 8.370 nan 0.000 0.518 144 H N -1.047 118.033 119.070 0.016 0.000 2.538 144 H HA 0.297 4.853 4.556 -0.000 0.000 0.353 144 H C -1.832 173.496 175.328 -0.000 0.000 1.109 144 H CA -1.796 54.254 56.048 0.004 0.000 1.192 144 H CB 1.851 31.616 29.762 0.006 0.000 1.555 144 H HN -0.251 nan 8.280 nan 0.000 0.518 145 P HA 0.042 nan 4.420 nan 0.000 0.255 145 P C -0.345 176.985 177.300 0.051 0.000 1.248 145 P CA 0.622 63.778 63.100 0.093 0.000 0.807 145 P CB 0.597 32.325 31.700 0.046 0.000 1.150 146 M N 0.127 119.734 119.600 0.012 0.000 2.535 146 M HA 0.452 4.932 4.480 -0.000 0.000 0.314 146 M C -2.785 173.478 176.300 -0.061 0.000 1.153 146 M CA -3.270 52.018 55.300 -0.021 0.000 0.924 146 M CB 1.505 34.084 32.600 -0.035 0.000 1.710 146 M HN -0.360 nan 8.290 nan 0.000 0.451 147 P HA 0.237 nan 4.420 nan 0.000 0.269 147 P C -0.084 177.102 177.300 -0.191 0.000 1.209 147 P CA -0.218 62.819 63.100 -0.105 0.000 0.776 147 P CB 0.271 31.925 31.700 -0.076 0.000 0.876 148 L N 0.874 121.933 121.223 -0.274 0.000 3.678 148 L HA -0.306 4.034 4.340 -0.000 0.000 0.425 148 L C 1.270 177.680 176.870 -0.767 0.000 1.240 148 L CA 0.704 55.176 54.840 -0.613 0.000 0.876 148 L CB -2.652 39.170 42.059 -0.395 0.000 1.766 148 L HN 0.888 nan 8.230 nan 0.000 0.917 149 G N -1.579 106.947 108.800 -0.457 0.000 2.189 149 G HA2 -0.044 3.916 3.960 -0.000 0.000 0.267 149 G HA3 -0.044 3.916 3.960 -0.000 0.000 0.267 149 G C 1.129 175.960 174.900 -0.115 0.000 0.975 149 G CA 0.637 45.637 45.100 -0.167 0.000 0.644 149 G HN 1.982 nan 8.290 nan 0.000 0.537 150 G N -1.297 107.417 108.800 -0.143 0.000 2.136 150 G HA2 0.122 4.082 3.960 -0.000 0.000 0.242 150 G HA3 0.122 4.082 3.960 -0.000 0.000 0.242 150 G C 1.931 176.782 174.900 -0.081 0.000 0.989 150 G CA 1.046 46.092 45.100 -0.090 0.000 0.682 150 G HN 1.911 nan 8.290 nan 0.000 0.522 151 G N 0.025 108.739 108.800 -0.142 0.000 2.440 151 G HA2 0.352 4.312 3.960 -0.000 0.000 0.218 151 G HA3 0.352 4.312 3.960 -0.000 0.000 0.218 151 G C 2.062 176.947 174.900 -0.026 0.000 1.154 151 G CA 1.904 46.898 45.100 -0.177 0.000 0.767 151 G HN 2.229 nan 8.290 nan 0.000 0.552 152 G N 0.044 108.828 108.800 -0.026 0.000 2.550 152 G HA2 0.140 4.099 3.960 -0.000 0.000 0.277 152 G HA3 0.140 4.099 3.960 -0.000 0.000 0.277 152 G C 0.683 175.731 174.900 0.246 0.000 1.190 152 G CA 0.997 46.147 45.100 0.083 0.000 0.971 152 G HN 1.594 nan 8.290 nan 0.000 0.559 153 A N 0.419 123.354 122.820 0.192 0.000 2.520 153 A HA 0.531 4.851 4.320 -0.000 0.000 0.235 153 A C 0.973 178.675 177.584 0.196 0.000 1.065 153 A CA 0.985 53.122 52.037 0.167 0.000 0.764 153 A CB 0.050 19.105 19.000 0.092 0.000 1.002 153 A HN 0.794 nan 8.150 nan 0.000 0.502 154 R N 2.292 122.820 120.500 0.046 0.000 2.221 154 R HA 0.292 4.631 4.340 -0.000 0.000 0.327 154 R C 0.642 176.891 176.300 -0.084 0.000 1.033 154 R CA -0.321 55.686 56.100 -0.154 0.000 0.887 154 R CB 0.958 31.139 30.300 -0.199 0.000 1.057 154 R HN 0.888 nan 8.270 nan 0.000 0.455 155 M N 1.181 120.728 119.600 -0.088 0.000 2.393 155 M HA 0.310 4.790 4.480 -0.000 0.000 0.270 155 M C -0.725 175.540 176.300 -0.059 0.000 1.127 155 M CA 0.745 56.020 55.300 -0.041 0.000 1.104 155 M CB 1.020 33.622 32.600 0.003 0.000 1.523 155 M HN 0.548 nan 8.290 nan 0.000 0.546 156 A N 0.093 122.863 122.820 -0.083 0.000 2.594 156 A HA 0.684 5.004 4.320 -0.000 0.000 0.295 156 A C -1.447 176.099 177.584 -0.064 0.000 1.071 156 A CA -0.519 51.480 52.037 -0.064 0.000 0.685 156 A CB 1.297 20.261 19.000 -0.061 0.000 1.285 156 A HN 0.477 nan 8.150 nan 0.000 0.405 157 c N -0.030 118.549 118.600 -0.035 0.000 3.285 157 c HA 0.939 5.509 4.570 -0.000 0.000 0.325 157 c C -0.235 173.859 174.090 0.007 0.000 1.304 157 c CA 0.602 56.914 56.329 -0.029 0.000 1.319 157 c CB 1.263 43.732 42.510 -0.067 0.000 1.640 157 c HN 2.154 nan 8.230 nan 0.000 0.477 158 G N 2.308 111.123 108.800 0.026 0.000 2.760 158 G HA2 0.567 4.527 3.960 -0.000 0.000 0.296 158 G HA3 0.567 4.527 3.960 -0.000 0.000 0.296 158 G C -1.682 173.247 174.900 0.048 0.000 1.427 158 G CA -0.269 44.857 45.100 0.042 0.000 1.109 158 G HN 0.994 nan 8.290 nan 0.000 0.553 159 V N 3.118 123.056 119.914 0.039 0.000 2.461 159 V HA 0.318 4.438 4.120 -0.000 0.000 0.275 159 V C 0.554 176.675 176.094 0.046 0.000 1.047 159 V CA -0.458 61.867 62.300 0.041 0.000 0.955 159 V CB 1.138 32.974 31.823 0.022 0.000 0.988 159 V HN 0.597 nan 8.190 nan 0.000 0.471 160 I N 4.180 124.786 120.570 0.061 0.000 2.379 160 I HA 0.339 4.508 4.170 -0.000 0.000 0.290 160 I C 1.087 177.218 176.117 0.024 0.000 1.063 160 I CA 0.185 61.519 61.300 0.057 0.000 1.351 160 I CB 0.511 38.565 38.000 0.091 0.000 1.410 160 I HN 0.888 nan 8.210 nan 0.000 0.505 161 E N 0.000 120.209 120.200 0.015 0.000 2.725 161 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 161 E CA 0.000 56.399 56.400 -0.001 0.000 0.976 161 E CB 0.000 29.700 29.700 0.001 0.000 0.812 161 E HN 0.000 nan 8.360 nan 0.000 0.440