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 3knr_1_D DATA FIRST_RESID 15 DATA SEQUENCE TISISQLNKN VWVHTELXXX XXXXXPSNGL VLNTSKGLVL VDSSWDDKLT DATA SEQUENCE KELIEMVEKK FQKRVTDVII THAHADRIGG IKTLKERGIK AHSTALTAEL DATA SEQUENCE AKKNGYEEPL GDLQTVTNLK FGNMKVETFY PGKGHTEDNI VVWLPQYNIL DATA SEQUENCE VGGDLVKSTS AKDLGNVADA YVNEWSTSIE NVLKRYRNIN AVVPGHGEVG DATA SEQUENCE DKGLLLHTLD LLK 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 15 T HA 0.000 nan 4.350 nan 0.000 0.228 15 T C 0.000 174.753 174.700 0.088 0.000 1.109 15 T CA 0.000 62.136 62.100 0.060 0.000 1.349 15 T CB 0.000 68.901 68.868 0.054 0.000 0.612 16 I N 3.015 123.629 120.570 0.073 0.000 2.509 16 I HA 0.736 4.907 4.170 0.000 0.000 0.293 16 I C -0.392 175.768 176.117 0.073 0.000 1.020 16 I CA -0.878 60.474 61.300 0.086 0.000 1.088 16 I CB 2.203 40.240 38.000 0.063 0.000 1.267 16 I HN 0.451 nan 8.210 nan 0.000 0.430 17 S N 6.650 122.407 115.700 0.095 0.000 2.595 17 S HA 0.757 5.227 4.470 0.000 0.000 0.281 17 S C -1.143 173.534 174.600 0.127 0.000 1.117 17 S CA -0.758 57.496 58.200 0.090 0.000 0.873 17 S CB 2.350 65.601 63.200 0.085 0.000 1.108 17 S HN 0.364 nan 8.310 nan 0.000 0.477 18 I N 2.829 123.482 120.570 0.139 0.000 2.478 18 I HA 0.521 4.691 4.170 0.000 0.000 0.287 18 I C -0.249 176.077 176.117 0.348 0.000 1.042 18 I CA -0.380 61.055 61.300 0.225 0.000 1.067 18 I CB 1.419 39.491 38.000 0.120 0.000 1.233 18 I HN 0.965 nan 8.210 nan 0.000 0.431 19 S N 4.985 120.917 115.700 0.386 0.000 2.526 19 S HA 0.592 5.062 4.470 0.000 0.000 0.293 19 S C -0.707 174.003 174.600 0.183 0.000 1.092 19 S CA -0.823 57.550 58.200 0.289 0.000 0.980 19 S CB 2.641 65.912 63.200 0.118 0.000 1.048 19 S HN 0.613 nan 8.310 nan 0.000 0.483 20 Q N 1.589 121.239 119.800 -0.251 0.000 2.288 20 Q HA 0.422 4.762 4.340 0.000 0.000 0.254 20 Q C -0.009 175.706 176.000 -0.474 0.000 0.932 20 Q CA -0.520 54.749 55.803 -0.890 0.000 0.902 20 Q CB 0.762 28.675 28.738 -1.375 0.000 1.203 20 Q HN 0.875 nan 8.270 nan 0.000 0.415 21 L N 2.622 123.569 121.223 -0.461 0.000 2.286 21 L HA 0.285 4.625 4.340 0.000 0.000 0.203 21 L C 0.798 177.490 176.870 -0.297 0.000 1.068 21 L CA 0.220 54.881 54.840 -0.299 0.000 0.811 21 L CB 0.238 42.148 42.059 -0.249 0.000 0.989 21 L HN 0.655 nan 8.230 nan 0.000 0.467 22 N N -1.154 117.315 118.700 -0.384 0.000 3.308 22 N HA 0.165 4.905 4.740 0.000 0.000 0.276 22 N C -0.992 174.358 175.510 -0.266 0.000 1.533 22 N CA -0.146 52.751 53.050 -0.254 0.000 0.878 22 N CB 1.224 39.603 38.487 -0.180 0.000 1.566 22 N HN -0.214 nan 8.380 nan 0.000 0.546 23 K N 0.968 121.322 120.400 -0.077 0.000 2.405 23 K HA 0.073 4.393 4.320 0.000 0.000 0.276 23 K C 0.464 177.066 176.600 0.003 0.000 1.099 23 K CA 0.648 56.940 56.287 0.009 0.000 1.120 23 K CB -1.268 31.290 32.500 0.097 0.000 0.877 23 K HN 0.634 nan 8.250 nan 0.000 0.472 24 N N -1.164 117.560 118.700 0.039 0.000 2.984 24 N HA -0.135 4.606 4.740 0.000 0.000 0.227 24 N C -0.768 174.738 175.510 -0.005 0.000 0.903 24 N CA 1.187 54.286 53.050 0.081 0.000 0.995 24 N CB -1.741 36.787 38.487 0.069 0.000 1.065 24 N HN 0.545 nan 8.380 nan 0.000 0.585 25 V N 0.666 120.469 119.914 -0.186 0.000 2.443 25 V HA 0.581 4.701 4.120 0.000 0.000 0.293 25 V C -0.491 175.460 176.094 -0.239 0.000 1.021 25 V CA -0.646 61.514 62.300 -0.233 0.000 0.848 25 V CB 1.167 32.672 31.823 -0.530 0.000 0.998 25 V HN 0.164 nan 8.190 nan 0.000 0.424 26 W N 2.711 123.937 121.300 -0.123 0.000 2.864 26 W HA 0.753 5.413 4.660 -0.000 0.000 0.343 26 W C -0.551 175.952 176.519 -0.027 0.000 1.109 26 W CA -0.906 56.423 57.345 -0.026 0.000 1.192 26 W CB 1.743 31.260 29.460 0.095 0.000 1.426 26 W HN 0.275 nan 8.180 nan 0.000 0.529 27 V N 2.230 122.275 119.914 0.219 0.000 2.439 27 V HA 0.236 4.356 4.120 0.000 0.000 0.282 27 V C -0.161 176.050 176.094 0.196 0.000 1.039 27 V CA -0.829 61.537 62.300 0.109 0.000 0.913 27 V CB 0.450 32.289 31.823 0.028 0.000 0.983 27 V HN 0.584 nan 8.190 nan 0.000 0.460 28 H N 1.229 120.347 119.070 0.080 0.000 2.489 28 H HA 0.767 5.323 4.556 0.000 0.000 0.322 28 H C -0.536 174.814 175.328 0.037 0.000 1.091 28 H CA -0.522 55.563 56.048 0.062 0.000 1.291 28 H CB 1.274 31.057 29.762 0.035 0.000 1.436 28 H HN 0.518 nan 8.280 nan 0.000 0.480 29 T N 3.748 118.403 114.554 0.169 0.000 2.861 29 T HA 0.365 4.716 4.350 0.000 0.000 0.287 29 T C -0.741 174.065 174.700 0.176 0.000 1.003 29 T CA -0.900 61.269 62.100 0.115 0.000 0.977 29 T CB 1.443 70.361 68.868 0.084 0.000 0.996 29 T HN 0.692 nan 8.240 nan 0.000 0.448 30 E N 1.817 122.148 120.200 0.217 0.000 2.222 30 E HA 0.700 5.050 4.350 0.000 0.000 0.267 30 E C -0.975 175.820 176.600 0.325 0.000 0.884 30 E CA -0.674 55.894 56.400 0.279 0.000 0.764 30 E CB 1.385 31.303 29.700 0.363 0.000 1.169 30 E HN 0.251 nan 8.360 nan 0.000 0.413 41 S N 2.566 118.461 115.700 0.325 0.000 2.586 41 S HA 0.630 5.100 4.470 0.000 0.000 0.274 41 S C -0.037 174.451 174.600 -0.187 0.000 1.281 41 S CA -0.663 57.431 58.200 -0.177 0.000 1.035 41 S CB 1.123 64.057 63.200 -0.443 0.000 0.962 41 S HN 0.386 nan 8.310 nan 0.000 0.512 42 N N 0.833 119.338 118.700 -0.325 0.000 2.361 42 N HA 0.710 5.451 4.740 0.000 0.000 0.302 42 N C -0.007 175.218 175.510 -0.474 0.000 1.074 42 N CA -0.475 52.392 53.050 -0.305 0.000 0.850 42 N CB 2.016 40.382 38.487 -0.201 0.000 1.228 42 N HN 0.897 nan 8.380 nan 0.000 0.491 43 G N 0.070 108.370 108.800 -0.833 0.000 3.086 43 G HA2 0.714 4.674 3.960 0.000 0.000 0.282 43 G HA3 0.714 4.674 3.960 0.000 0.000 0.282 43 G C -1.220 173.348 174.900 -0.553 0.000 1.343 43 G CA -0.448 44.166 45.100 -0.811 0.000 0.895 43 G HN 0.327 nan 8.290 nan 0.000 0.557 44 L N -0.526 120.588 121.223 -0.180 0.000 2.323 44 L HA 0.716 5.056 4.340 0.000 0.000 0.265 44 L C -0.802 176.171 176.870 0.172 0.000 1.012 44 L CA -1.119 53.726 54.840 0.008 0.000 0.820 44 L CB 2.397 44.435 42.059 -0.034 0.000 1.334 44 L HN 0.231 nan 8.230 nan 0.000 0.427 45 V N 2.830 122.824 119.914 0.134 0.000 2.531 45 V HA 0.456 4.577 4.120 0.000 0.000 0.301 45 V C -0.406 175.659 176.094 -0.048 0.000 1.034 45 V CA -0.491 61.829 62.300 0.034 0.000 0.865 45 V CB 1.990 33.832 31.823 0.032 0.000 0.995 45 V HN 0.467 nan 8.190 nan 0.000 0.424 46 L N 3.854 124.989 121.223 -0.147 0.000 2.305 46 L HA 0.555 4.895 4.340 0.000 0.000 0.284 46 L C -0.207 176.511 176.870 -0.254 0.000 1.013 46 L CA -0.466 54.279 54.840 -0.159 0.000 0.819 46 L CB 1.726 43.704 42.059 -0.135 0.000 1.227 46 L HN 0.561 nan 8.230 nan 0.000 0.417 47 N N 2.357 120.894 118.700 -0.272 0.000 2.420 47 N HA 0.311 5.051 4.740 0.000 0.000 0.249 47 N C -0.529 174.913 175.510 -0.114 0.000 1.033 47 N CA -0.099 52.761 53.050 -0.317 0.000 0.944 47 N CB 1.043 39.286 38.487 -0.407 0.000 1.113 47 N HN 0.723 nan 8.380 nan 0.000 0.502 48 T N -0.761 113.744 114.554 -0.082 0.000 2.907 48 T HA 0.345 4.695 4.350 0.000 0.000 0.290 48 T C 1.124 175.830 174.700 0.011 0.000 1.066 48 T CA -0.405 61.695 62.100 -0.000 0.000 1.012 48 T CB 0.687 69.584 68.868 0.049 0.000 1.184 48 T HN 0.265 nan 8.240 nan 0.000 0.522 49 S N -0.144 115.578 115.700 0.036 0.000 2.515 49 S HA 0.067 4.537 4.470 0.000 0.000 0.231 49 S C 1.249 175.872 174.600 0.037 0.000 0.987 49 S CA 0.027 58.248 58.200 0.034 0.000 0.936 49 S CB -0.348 62.873 63.200 0.036 0.000 0.766 49 S HN 0.627 nan 8.310 nan 0.000 0.528 50 K N 1.146 121.577 120.400 0.052 0.000 2.358 50 K HA 0.408 4.728 4.320 0.000 0.000 0.197 50 K C 0.991 177.615 176.600 0.040 0.000 1.025 50 K CA 0.598 56.922 56.287 0.061 0.000 1.104 50 K CB 0.716 33.279 32.500 0.106 0.000 0.855 50 K HN 0.539 nan 8.250 nan 0.000 0.531 51 G N 0.636 109.441 108.800 0.009 0.000 2.334 51 G HA2 -0.034 3.926 3.960 0.000 0.000 0.315 51 G HA3 -0.034 3.926 3.960 0.000 0.000 0.315 51 G C -1.596 173.254 174.900 -0.084 0.000 1.284 51 G CA -1.071 44.014 45.100 -0.025 0.000 0.985 51 G HN -0.000 nan 8.290 nan 0.000 0.504 52 L N -0.029 121.126 121.223 -0.113 0.000 2.312 52 L HA 0.675 5.015 4.340 0.000 0.000 0.281 52 L C 0.122 176.866 176.870 -0.210 0.000 1.070 52 L CA -1.071 53.660 54.840 -0.181 0.000 0.805 52 L CB 1.564 43.525 42.059 -0.163 0.000 1.174 52 L HN 0.391 nan 8.230 nan 0.000 0.434 53 V N 4.514 124.264 119.914 -0.273 0.000 2.448 53 V HA 0.445 4.566 4.120 0.000 0.000 0.295 53 V C 0.018 175.983 176.094 -0.215 0.000 1.025 53 V CA -0.487 61.601 62.300 -0.354 0.000 0.859 53 V CB 1.991 33.415 31.823 -0.666 0.000 0.988 53 V HN 0.515 nan 8.190 nan 0.000 0.431 54 L N 4.540 125.675 121.223 -0.147 0.000 2.325 54 L HA 0.625 4.965 4.340 0.000 0.000 0.278 54 L C -0.522 176.338 176.870 -0.016 0.000 1.023 54 L CA -0.940 53.872 54.840 -0.047 0.000 0.811 54 L CB 2.081 44.111 42.059 -0.048 0.000 1.249 54 L HN 0.338 nan 8.230 nan 0.000 0.431 55 V N 2.208 122.143 119.914 0.035 0.000 2.364 55 V HA 0.301 4.422 4.120 0.000 0.000 0.272 55 V C -0.620 175.514 176.094 0.066 0.000 1.036 55 V CA -0.409 61.906 62.300 0.023 0.000 0.880 55 V CB 0.724 32.543 31.823 -0.006 0.000 0.991 55 V HN 0.810 nan 8.190 nan 0.000 0.460 56 D N 2.406 122.829 120.400 0.037 0.000 10.770 56 D HA -0.141 4.500 4.640 0.000 0.000 0.340 56 D C 0.408 176.762 176.300 0.090 0.000 3.132 56 D CA 1.014 55.020 54.000 0.011 0.000 2.696 56 D CB 0.001 40.751 40.800 -0.082 0.000 1.209 56 D HN 0.792 nan 8.370 nan 0.000 0.941 57 S N 0.337 116.021 115.700 -0.027 0.000 2.389 57 S HA 0.725 5.195 4.470 0.000 0.000 0.230 57 S C 0.545 175.118 174.600 -0.044 0.000 1.197 57 S CA 0.622 58.784 58.200 -0.062 0.000 1.092 57 S CB 1.714 64.862 63.200 -0.086 0.000 1.050 57 S HN 0.655 nan 8.310 nan 0.000 0.466 58 S N -1.981 113.674 115.700 -0.075 0.000 2.851 58 S HA 0.454 4.925 4.470 0.000 0.000 0.313 58 S C -0.209 174.354 174.600 -0.062 0.000 1.163 58 S CA -0.647 57.499 58.200 -0.089 0.000 0.850 58 S CB -0.102 63.125 63.200 0.044 0.000 1.245 58 S HN 0.685 nan 8.310 nan 0.000 0.558 59 W N 1.888 123.213 121.300 0.043 0.000 2.392 59 W HA 0.073 4.734 4.660 0.000 0.000 0.279 59 W C 0.668 177.225 176.519 0.062 0.000 1.225 59 W CA 1.036 58.413 57.345 0.054 0.000 1.233 59 W CB -0.209 29.291 29.460 0.066 0.000 1.122 59 W HN 0.755 nan 8.180 nan 0.000 0.561 60 D N -3.929 116.626 120.400 0.260 0.000 2.768 60 D HA 0.039 4.679 4.640 0.000 0.000 0.327 60 D C 0.338 176.707 176.300 0.116 0.000 1.302 60 D CA -0.589 53.520 54.000 0.181 0.000 0.897 60 D CB 0.234 41.136 40.800 0.170 0.000 1.420 60 D HN -0.319 nan 8.370 nan 0.000 0.494 61 D N -0.692 119.763 120.400 0.092 0.000 2.149 61 D HA -0.065 4.575 4.640 0.000 0.000 0.201 61 D C 1.282 177.609 176.300 0.045 0.000 0.972 61 D CA 1.089 55.124 54.000 0.058 0.000 0.835 61 D CB 0.194 41.026 40.800 0.053 0.000 0.966 61 D HN 0.208 nan 8.370 nan 0.000 0.476 62 K N 0.831 121.263 120.400 0.053 0.000 2.057 62 K HA 0.007 4.327 4.320 0.000 0.000 0.206 62 K C 2.162 178.788 176.600 0.044 0.000 1.050 62 K CA 0.288 56.599 56.287 0.040 0.000 0.935 62 K CB -0.579 31.945 32.500 0.040 0.000 0.715 62 K HN 0.124 nan 8.250 nan 0.000 0.439 63 L N 0.493 121.759 121.223 0.071 0.000 2.109 63 L HA -0.162 4.178 4.340 0.000 0.000 0.207 63 L C 1.832 178.730 176.870 0.046 0.000 1.086 63 L CA 1.367 56.256 54.840 0.082 0.000 0.760 63 L CB -0.424 41.731 42.059 0.161 0.000 0.910 63 L HN 0.275 nan 8.230 nan 0.000 0.437 64 T N -0.645 113.930 114.554 0.035 0.000 2.746 64 T HA -0.259 4.091 4.350 0.000 0.000 0.267 64 T C 1.847 176.531 174.700 -0.027 0.000 1.039 64 T CA 1.545 63.637 62.100 -0.013 0.000 1.142 64 T CB -0.083 68.778 68.868 -0.012 0.000 0.866 64 T HN 0.245 nan 8.240 nan 0.000 0.444 65 K N 1.000 121.396 120.400 -0.008 0.000 2.057 65 K HA -0.169 4.151 4.320 0.000 0.000 0.207 65 K C 2.353 178.941 176.600 -0.021 0.000 1.049 65 K CA 1.667 57.945 56.287 -0.014 0.000 0.931 65 K CB -0.108 32.390 32.500 -0.003 0.000 0.714 65 K HN 0.415 nan 8.250 nan 0.000 0.440 66 E N 0.388 120.582 120.200 -0.010 0.000 2.077 66 E HA -0.217 4.133 4.350 0.000 0.000 0.193 66 E C 2.066 178.647 176.600 -0.031 0.000 0.989 66 E CA 1.046 57.438 56.400 -0.013 0.000 0.800 66 E CB -0.086 29.616 29.700 0.005 0.000 0.746 66 E HN 0.274 nan 8.360 nan 0.000 0.452 67 L N 1.028 122.224 121.223 -0.045 0.000 2.017 67 L HA -0.151 4.189 4.340 0.000 0.000 0.208 67 L C 2.071 178.880 176.870 -0.102 0.000 1.073 67 L CA 1.637 56.422 54.840 -0.090 0.000 0.745 67 L CB -0.408 41.554 42.059 -0.162 0.000 0.894 67 L HN 0.246 nan 8.230 nan 0.000 0.432 68 I N -0.556 119.960 120.570 -0.089 0.000 2.202 68 I HA -0.276 3.894 4.170 0.000 0.000 0.242 68 I C 2.424 178.507 176.117 -0.056 0.000 1.091 68 I CA 1.409 62.663 61.300 -0.077 0.000 1.368 68 I CB -0.354 37.609 38.000 -0.063 0.000 1.058 68 I HN 0.345 nan 8.210 nan 0.000 0.410 69 E N 0.487 120.658 120.200 -0.048 0.000 2.058 69 E HA -0.309 4.041 4.350 0.000 0.000 0.194 69 E C 2.195 178.761 176.600 -0.056 0.000 0.997 69 E CA 1.728 58.101 56.400 -0.044 0.000 0.801 69 E CB -0.215 29.464 29.700 -0.036 0.000 0.746 69 E HN 0.467 nan 8.360 nan 0.000 0.450 70 M N 1.095 120.657 119.600 -0.063 0.000 2.117 70 M HA -0.170 4.310 4.480 0.000 0.000 0.262 70 M C 2.368 178.599 176.300 -0.114 0.000 1.065 70 M CA 1.748 56.998 55.300 -0.084 0.000 1.114 70 M CB -0.020 32.537 32.600 -0.071 0.000 1.361 70 M HN 0.147 nan 8.290 nan 0.000 0.408 71 V N -2.230 117.640 119.914 -0.073 0.000 2.591 71 V HA -0.089 4.031 4.120 0.000 0.000 0.249 71 V C 1.707 177.822 176.094 0.035 0.000 1.053 71 V CA 1.683 63.975 62.300 -0.013 0.000 1.068 71 V CB -1.148 30.725 31.823 0.083 0.000 0.689 71 V HN 0.529 nan 8.190 nan 0.000 0.462 72 E N 0.952 121.149 120.200 -0.005 0.000 2.110 72 E HA -0.220 4.131 4.350 0.000 0.000 0.193 72 E C 2.198 178.777 176.600 -0.035 0.000 0.988 72 E CA 1.551 57.950 56.400 -0.001 0.000 0.804 72 E CB -0.163 29.527 29.700 -0.017 0.000 0.745 72 E HN 0.711 nan 8.360 nan 0.000 0.458 73 K N 1.709 122.063 120.400 -0.076 0.000 2.062 73 K HA -0.179 4.141 4.320 0.000 0.000 0.205 73 K C 2.168 178.664 176.600 -0.174 0.000 1.051 73 K CA 1.214 57.440 56.287 -0.101 0.000 0.941 73 K CB 0.030 32.472 32.500 -0.096 0.000 0.719 73 K HN -0.117 nan 8.250 nan 0.000 0.440 74 K N -0.376 119.845 120.400 -0.299 0.000 2.026 74 K HA -0.132 4.189 4.320 0.000 0.000 0.208 74 K C 1.380 177.592 176.600 -0.646 0.000 1.048 74 K CA 1.618 57.561 56.287 -0.574 0.000 0.929 74 K CB -0.063 31.872 32.500 -0.943 0.000 0.713 74 K HN 0.104 nan 8.250 nan 0.000 0.439 75 F N 0.947 120.787 119.950 -0.183 0.000 2.695 75 F HA 0.209 4.737 4.527 0.001 0.000 0.303 75 F C 0.020 175.765 175.800 -0.092 0.000 1.091 75 F CA -0.009 57.899 58.000 -0.154 0.000 1.300 75 F CB 0.214 39.102 39.000 -0.186 0.000 1.071 75 F HN 0.065 nan 8.300 nan 0.000 0.578 76 Q N 0.346 120.167 119.800 0.035 0.000 2.468 76 Q HA -0.237 4.103 4.340 0.000 0.000 0.289 76 Q C -0.504 175.517 176.000 0.035 0.000 1.299 76 Q CA 0.777 56.590 55.803 0.017 0.000 0.838 76 Q CB -1.728 27.013 28.738 0.005 0.000 1.195 76 Q HN 0.450 nan 8.270 nan 0.000 0.456 77 K N -0.246 120.181 120.400 0.046 0.000 2.533 77 K HA 0.550 4.870 4.320 0.000 0.000 0.272 77 K C -0.729 175.879 176.600 0.013 0.000 0.985 77 K CA -1.177 55.127 56.287 0.028 0.000 0.876 77 K CB 1.556 34.073 32.500 0.028 0.000 1.452 77 K HN -0.100 nan 8.250 nan 0.000 0.439 78 R N 0.852 121.351 120.500 -0.001 0.000 2.457 78 R HA 0.336 4.676 4.340 0.000 0.000 0.284 78 R C -0.455 175.828 176.300 -0.028 0.000 1.024 78 R CA -0.783 55.309 56.100 -0.012 0.000 1.025 78 R CB 1.108 31.402 30.300 -0.009 0.000 1.063 78 R HN 0.309 nan 8.270 nan 0.000 0.493 79 V N 2.641 122.532 119.914 -0.039 0.000 2.521 79 V HA 0.007 4.127 4.120 0.000 0.000 0.286 79 V C 1.581 177.644 176.094 -0.051 0.000 1.034 79 V CA 0.592 62.854 62.300 -0.063 0.000 1.045 79 V CB 1.015 32.796 31.823 -0.070 0.000 0.974 79 V HN 0.980 nan 8.190 nan 0.000 0.480 80 T N 0.190 114.708 114.554 -0.059 0.000 3.000 80 T HA 0.257 4.607 4.350 0.000 0.000 0.248 80 T C 0.114 174.807 174.700 -0.012 0.000 1.034 80 T CA -0.012 62.075 62.100 -0.022 0.000 1.060 80 T CB 0.295 69.170 68.868 0.011 0.000 0.983 80 T HN 0.625 nan 8.240 nan 0.000 0.482 81 D N -0.274 120.086 120.400 -0.065 0.000 2.753 81 D HA 0.655 5.296 4.640 0.000 0.000 0.224 81 D C -1.701 174.565 176.300 -0.057 0.000 1.213 81 D CA -0.531 53.464 54.000 -0.009 0.000 0.833 81 D CB 2.874 43.661 40.800 -0.022 0.000 1.607 81 D HN 0.075 nan 8.370 nan 0.000 0.463 82 V N 1.742 121.676 119.914 0.033 0.000 2.760 82 V HA 0.491 4.612 4.120 0.000 0.000 0.309 82 V C -0.638 175.528 176.094 0.121 0.000 1.077 82 V CA -0.690 61.619 62.300 0.015 0.000 0.910 82 V CB 1.939 33.745 31.823 -0.028 0.000 1.008 82 V HN 0.494 nan 8.190 nan 0.000 0.424 83 I N 5.110 125.732 120.570 0.086 0.000 2.339 83 I HA 0.427 4.597 4.170 0.000 0.000 0.290 83 I C -0.722 175.423 176.117 0.047 0.000 0.994 83 I CA -0.475 60.894 61.300 0.115 0.000 1.191 83 I CB 1.456 39.513 38.000 0.095 0.000 1.343 83 I HN 0.326 nan 8.210 nan 0.000 0.458 84 I N 5.781 126.372 120.570 0.034 0.000 2.321 84 I HA 0.137 4.308 4.170 0.000 0.000 0.291 84 I C 1.413 177.525 176.117 -0.008 0.000 0.998 84 I CA -0.124 61.159 61.300 -0.027 0.000 1.227 84 I CB 1.388 39.350 38.000 -0.062 0.000 1.368 84 I HN 0.645 nan 8.210 nan 0.000 0.466 85 T N 2.312 116.854 114.554 -0.020 0.000 3.057 85 T HA 0.104 4.454 4.350 0.000 0.000 0.254 85 T C 0.511 175.301 174.700 0.150 0.000 1.094 85 T CA 0.573 62.710 62.100 0.062 0.000 1.088 85 T CB -0.009 68.909 68.868 0.083 0.000 0.934 85 T HN 0.752 nan 8.240 nan 0.000 0.497 86 H N -1.934 117.102 119.070 -0.056 0.000 2.917 86 H HA 0.557 5.113 4.556 0.000 0.000 0.299 86 H C -0.856 174.406 175.328 -0.110 0.000 1.418 86 H CA -0.528 55.469 56.048 -0.085 0.000 1.138 86 H CB 1.090 30.791 29.762 -0.102 0.000 1.830 86 H HN 0.030 nan 8.280 nan 0.000 0.514 87 A N 1.130 123.918 122.820 -0.053 0.000 2.579 87 A HA 0.169 4.489 4.320 0.000 0.000 0.273 87 A C -0.136 177.436 177.584 -0.019 0.000 1.363 87 A CA -0.224 51.752 52.037 -0.100 0.000 0.953 87 A CB -1.391 17.608 19.000 -0.002 0.000 1.034 87 A HN 0.596 nan 8.150 nan 0.000 0.536 88 H N -1.968 117.021 119.070 -0.136 0.000 2.488 88 H HA 0.433 4.989 4.556 0.000 0.000 0.347 88 H C 1.619 176.840 175.328 -0.179 0.000 1.174 88 H CA -0.426 55.607 56.048 -0.025 0.000 1.307 88 H CB 1.579 31.444 29.762 0.172 0.000 1.517 88 H HN 0.307 nan 8.280 nan 0.000 0.554 89 A N 1.554 124.471 122.820 0.163 0.000 1.903 89 A HA -0.273 4.048 4.320 0.000 0.000 0.219 89 A C 1.883 179.446 177.584 -0.035 0.000 1.191 89 A CA 2.133 54.247 52.037 0.128 0.000 0.638 89 A CB -0.575 18.640 19.000 0.358 0.000 0.823 89 A HN 0.937 nan 8.150 nan 0.000 0.451 90 D N -1.158 119.141 120.400 -0.169 0.000 2.309 90 D HA -0.167 4.473 4.640 0.000 0.000 0.212 90 D C 1.650 177.596 176.300 -0.590 0.000 0.968 90 D CA 0.976 54.502 54.000 -0.791 0.000 0.882 90 D CB -0.305 39.632 40.800 -1.439 0.000 0.918 90 D HN 0.381 nan 8.370 nan 0.000 0.503 91 R N -0.108 120.139 120.500 -0.422 0.000 2.142 91 R HA 0.333 4.674 4.340 0.000 0.000 0.204 91 R C 2.128 178.251 176.300 -0.295 0.000 1.059 91 R CA 0.042 55.915 56.100 -0.378 0.000 1.055 91 R CB -0.238 29.759 30.300 -0.504 0.000 0.976 91 R HN 0.274 nan 8.270 nan 0.000 0.483 92 I N 0.339 120.700 120.570 -0.349 0.000 4.082 92 I HA 0.166 4.336 4.170 0.000 0.000 0.337 92 I C 1.319 177.214 176.117 -0.370 0.000 1.352 92 I CA 0.104 61.181 61.300 -0.373 0.000 1.097 92 I CB 0.377 38.065 38.000 -0.520 0.000 1.048 92 I HN 0.142 nan 8.210 nan 0.000 0.393 93 G N 0.362 109.013 108.800 -0.248 0.000 2.470 93 G HA2 -0.182 3.778 3.960 0.000 0.000 0.220 93 G HA3 -0.182 3.778 3.960 0.000 0.000 0.220 93 G C 1.392 176.324 174.900 0.052 0.000 1.121 93 G CA 0.645 45.732 45.100 -0.022 0.000 0.766 93 G HN 0.504 nan 8.290 nan 0.000 0.553 94 G N 0.341 109.133 108.800 -0.012 0.000 3.181 94 G HA2 0.170 4.130 3.960 0.000 0.000 0.219 94 G HA3 0.170 4.130 3.960 0.000 0.000 0.219 94 G C 1.325 176.220 174.900 -0.009 0.000 1.182 94 G CA 0.076 45.179 45.100 0.004 0.000 0.791 94 G HN 0.318 nan 8.290 nan 0.000 0.537 95 I N 0.747 121.307 120.570 -0.018 0.000 2.264 95 I HA -0.132 4.038 4.170 0.000 0.000 0.248 95 I C 2.495 178.617 176.117 0.009 0.000 1.111 95 I CA 1.609 62.898 61.300 -0.018 0.000 1.382 95 I CB -0.007 37.977 38.000 -0.027 0.000 1.060 95 I HN 0.197 nan 8.210 nan 0.000 0.418 96 K N -0.542 119.882 120.400 0.040 0.000 2.057 96 K HA -0.185 4.135 4.320 0.000 0.000 0.207 96 K C 1.963 178.572 176.600 0.014 0.000 1.049 96 K CA 2.021 58.328 56.287 0.034 0.000 0.931 96 K CB -0.271 32.258 32.500 0.050 0.000 0.714 96 K HN 0.380 nan 8.250 nan 0.000 0.440 97 T N 2.005 116.566 114.554 0.012 0.000 2.720 97 T HA -0.131 4.219 4.350 0.000 0.000 0.268 97 T C 1.780 176.472 174.700 -0.014 0.000 1.037 97 T CA 1.468 63.567 62.100 -0.000 0.000 1.144 97 T CB -0.156 68.711 68.868 -0.002 0.000 0.864 97 T HN 0.169 nan 8.240 nan 0.000 0.444 98 L N 0.394 121.604 121.223 -0.022 0.000 2.017 98 L HA -0.117 4.223 4.340 0.000 0.000 0.208 98 L C 2.676 179.528 176.870 -0.031 0.000 1.073 98 L CA 1.500 56.319 54.840 -0.035 0.000 0.745 98 L CB -0.520 41.510 42.059 -0.049 0.000 0.894 98 L HN 0.225 nan 8.230 nan 0.000 0.432 99 K N 0.018 120.404 120.400 -0.023 0.000 2.097 99 K HA -0.157 4.163 4.320 0.000 0.000 0.205 99 K C 1.997 178.589 176.600 -0.013 0.000 1.050 99 K CA 1.150 57.425 56.287 -0.020 0.000 0.938 99 K CB -0.077 32.416 32.500 -0.012 0.000 0.718 99 K HN 0.338 nan 8.250 nan 0.000 0.442 100 E N 0.577 120.772 120.200 -0.008 0.000 2.110 100 E HA -0.164 4.186 4.350 0.000 0.000 0.193 100 E C 1.691 178.285 176.600 -0.009 0.000 0.988 100 E CA 1.033 57.430 56.400 -0.006 0.000 0.804 100 E CB 0.087 29.786 29.700 -0.002 0.000 0.745 100 E HN 0.208 nan 8.360 nan 0.000 0.458 101 R N -0.719 119.773 120.500 -0.014 0.000 2.317 101 R HA 0.090 4.430 4.340 0.000 0.000 0.208 101 R C 0.895 177.185 176.300 -0.016 0.000 0.914 101 R CA 0.457 56.547 56.100 -0.016 0.000 1.060 101 R CB 0.637 30.925 30.300 -0.020 0.000 1.015 101 R HN 0.188 nan 8.270 nan 0.000 0.498 102 G N 1.833 110.622 108.800 -0.018 0.000 2.176 102 G HA2 -0.275 3.686 3.960 0.000 0.000 0.252 102 G HA3 -0.275 3.686 3.960 0.000 0.000 0.252 102 G C 0.065 174.951 174.900 -0.024 0.000 1.024 102 G CA -0.101 44.988 45.100 -0.018 0.000 0.755 102 G HN 0.252 nan 8.290 nan 0.000 0.507 103 I N 0.207 120.756 120.570 -0.035 0.000 2.365 103 I HA 0.252 4.422 4.170 0.000 0.000 0.291 103 I C 0.808 176.881 176.117 -0.073 0.000 1.004 103 I CA -0.560 60.713 61.300 -0.044 0.000 1.311 103 I CB 1.115 39.086 38.000 -0.049 0.000 1.401 103 I HN -0.030 nan 8.210 nan 0.000 0.491 104 K N 5.439 125.786 120.400 -0.089 0.000 2.349 104 K HA 0.419 4.739 4.320 0.000 0.000 0.288 104 K C -0.223 176.173 176.600 -0.340 0.000 1.058 104 K CA -0.257 55.901 56.287 -0.215 0.000 0.953 104 K CB 0.850 33.228 32.500 -0.204 0.000 0.997 104 K HN 0.680 nan 8.250 nan 0.000 0.477 105 A N 5.140 127.771 122.820 -0.315 0.000 2.412 105 A HA 0.209 4.529 4.320 0.000 0.000 0.334 105 A C -0.725 176.711 177.584 -0.245 0.000 1.419 105 A CA -0.788 51.120 52.037 -0.215 0.000 0.930 105 A CB 0.098 19.028 19.000 -0.117 0.000 1.149 105 A HN 0.665 nan 8.150 nan 0.000 0.515 106 H N 1.488 120.569 119.070 0.018 0.000 2.562 106 H HA 0.591 5.147 4.556 0.000 0.000 0.352 106 H C 0.407 175.746 175.328 0.018 0.000 1.125 106 H CA 0.844 56.913 56.048 0.036 0.000 1.379 106 H CB 1.580 31.388 29.762 0.077 0.000 1.464 106 H HN 0.814 nan 8.280 nan 0.000 0.563 107 S N 0.552 116.331 115.700 0.131 0.000 2.595 107 S HA 0.213 4.683 4.470 0.000 0.000 0.270 107 S C -0.182 174.447 174.600 0.048 0.000 1.145 107 S CA -0.798 57.442 58.200 0.066 0.000 0.825 107 S CB 1.048 64.257 63.200 0.014 0.000 1.107 107 S HN 0.711 nan 8.310 nan 0.000 0.461 108 T N -0.391 114.170 114.554 0.013 0.000 2.802 108 T HA 0.568 4.918 4.350 0.000 0.000 0.305 108 T C 1.760 176.433 174.700 -0.045 0.000 1.053 108 T CA -0.081 62.000 62.100 -0.032 0.000 1.058 108 T CB 0.236 69.040 68.868 -0.106 0.000 0.988 108 T HN 1.566 nan 8.240 nan 0.000 0.539 109 A N 1.135 123.919 122.820 -0.060 0.000 1.908 109 A HA -0.018 4.303 4.320 0.000 0.000 0.218 109 A C 2.186 179.728 177.584 -0.070 0.000 1.181 109 A CA 1.712 53.716 52.037 -0.054 0.000 0.627 109 A CB -1.043 17.923 19.000 -0.056 0.000 0.818 109 A HN 0.860 nan 8.150 nan 0.000 0.445 110 L N -0.268 120.884 121.223 -0.119 0.000 2.046 110 L HA -0.101 4.239 4.340 0.000 0.000 0.208 110 L C 2.425 179.247 176.870 -0.081 0.000 1.077 110 L CA 2.817 57.583 54.840 -0.123 0.000 0.747 110 L CB -1.167 40.764 42.059 -0.212 0.000 0.896 110 L HN 0.366 nan 8.230 nan 0.000 0.432 111 T N -0.002 114.505 114.554 -0.077 0.000 2.720 111 T HA -0.178 4.172 4.350 0.000 0.000 0.268 111 T C 1.919 176.606 174.700 -0.022 0.000 1.037 111 T CA 1.397 63.472 62.100 -0.040 0.000 1.144 111 T CB -0.546 68.303 68.868 -0.031 0.000 0.864 111 T HN 0.546 nan 8.240 nan 0.000 0.444 112 A N 1.561 124.368 122.820 -0.021 0.000 1.908 112 A HA -0.163 4.157 4.320 0.000 0.000 0.218 112 A C 2.196 179.785 177.584 0.008 0.000 1.181 112 A CA 1.757 53.791 52.037 -0.005 0.000 0.627 112 A CB -0.554 18.441 19.000 -0.008 0.000 0.818 112 A HN 0.586 nan 8.150 nan 0.000 0.445 113 E N -0.271 119.927 120.200 -0.003 0.000 2.077 113 E HA -0.120 4.230 4.350 0.000 0.000 0.193 113 E C 1.944 178.559 176.600 0.026 0.000 0.989 113 E CA 1.106 57.510 56.400 0.006 0.000 0.800 113 E CB -0.256 29.437 29.700 -0.011 0.000 0.746 113 E HN 0.622 nan 8.360 nan 0.000 0.452 114 L N 0.447 121.685 121.223 0.025 0.000 2.109 114 L HA -0.110 4.230 4.340 0.000 0.000 0.207 114 L C 2.569 179.504 176.870 0.109 0.000 1.086 114 L CA 0.683 55.556 54.840 0.055 0.000 0.760 114 L CB -0.438 41.643 42.059 0.037 0.000 0.910 114 L HN 0.147 nan 8.230 nan 0.000 0.437 115 A N 0.376 123.257 122.820 0.101 0.000 1.865 115 A HA -0.277 4.044 4.320 0.000 0.000 0.217 115 A C 2.414 180.125 177.584 0.212 0.000 1.191 115 A CA 2.086 54.236 52.037 0.189 0.000 0.623 115 A CB -0.513 18.541 19.000 0.090 0.000 0.826 115 A HN 0.312 nan 8.150 nan 0.000 0.444 116 K N -0.205 120.263 120.400 0.113 0.000 2.063 116 K HA -0.204 4.116 4.320 0.000 0.000 0.208 116 K C 2.179 178.815 176.600 0.061 0.000 1.048 116 K CA 1.836 58.168 56.287 0.076 0.000 0.928 116 K CB -0.213 32.314 32.500 0.045 0.000 0.713 116 K HN 0.442 nan 8.250 nan 0.000 0.442 117 K N 0.300 120.739 120.400 0.066 0.000 2.147 117 K HA -0.105 4.216 4.320 0.000 0.000 0.205 117 K C 0.782 177.412 176.600 0.051 0.000 1.049 117 K CA 1.402 57.720 56.287 0.052 0.000 0.936 117 K CB 0.043 32.577 32.500 0.056 0.000 0.722 117 K HN 0.193 nan 8.250 nan 0.000 0.446 118 N N -0.313 118.442 118.700 0.091 0.000 2.314 118 N HA 0.067 4.807 4.740 0.000 0.000 0.200 118 N C 0.442 175.860 175.510 -0.154 0.000 1.135 118 N CA 0.818 53.900 53.050 0.054 0.000 0.835 118 N CB 0.985 39.617 38.487 0.242 0.000 0.989 118 N HN 0.379 nan 8.380 nan 0.000 0.478 119 G N -0.087 108.652 108.800 -0.102 0.000 2.143 119 G HA2 -0.298 3.662 3.960 0.000 0.000 0.248 119 G HA3 -0.298 3.662 3.960 0.000 0.000 0.248 119 G C -0.452 174.309 174.900 -0.232 0.000 0.991 119 G CA -0.011 44.986 45.100 -0.172 0.000 0.689 119 G HN 0.344 nan 8.290 nan 0.000 0.522 120 Y N 0.512 120.826 120.300 0.025 0.000 2.403 120 Y HA 0.564 5.114 4.550 0.000 0.000 0.323 120 Y C 1.125 177.031 175.900 0.010 0.000 1.226 120 Y CA -0.934 57.177 58.100 0.019 0.000 1.235 120 Y CB 0.674 39.147 38.460 0.021 0.000 1.248 120 Y HN 0.203 nan 8.280 nan 0.000 0.489 121 E N 0.983 121.299 120.200 0.194 0.000 2.408 121 E HA 0.021 4.371 4.350 0.000 0.000 0.259 121 E C -0.851 175.801 176.600 0.087 0.000 1.110 121 E CA -0.148 56.313 56.400 0.102 0.000 0.929 121 E CB 0.481 30.223 29.700 0.070 0.000 0.971 121 E HN 0.540 nan 8.360 nan 0.000 0.438 122 E N 2.756 122.984 120.200 0.047 0.000 2.227 122 E HA 0.175 4.526 4.350 0.000 0.000 0.282 122 E C -2.059 174.540 176.600 -0.001 0.000 1.015 122 E CA -1.940 54.476 56.400 0.027 0.000 0.823 122 E CB 1.073 30.785 29.700 0.020 0.000 1.081 122 E HN 0.276 nan 8.360 nan 0.000 0.396 123 P HA 0.039 nan 4.420 nan 0.000 0.286 123 P C 0.603 177.886 177.300 -0.030 0.000 1.293 123 P CA -0.194 62.884 63.100 -0.037 0.000 0.770 123 P CB 0.899 32.574 31.700 -0.042 0.000 1.206 124 L N -1.330 119.867 121.223 -0.043 0.000 2.156 124 L HA 0.037 4.378 4.340 0.000 0.000 0.208 124 L C 1.806 178.677 176.870 0.001 0.000 1.095 124 L CA 1.444 56.267 54.840 -0.028 0.000 0.770 124 L CB -1.207 40.825 42.059 -0.047 0.000 0.914 124 L HN 0.722 nan 8.230 nan 0.000 0.439 125 G N 0.433 109.238 108.800 0.010 0.000 2.160 125 G HA2 -0.309 3.652 3.960 0.000 0.000 0.251 125 G HA3 -0.309 3.652 3.960 0.000 0.000 0.251 125 G C 0.551 175.466 174.900 0.025 0.000 1.008 125 G CA 0.641 45.746 45.100 0.008 0.000 0.724 125 G HN 0.564 nan 8.290 nan 0.000 0.514 126 D N -0.329 120.107 120.400 0.060 0.000 2.277 126 D HA 0.025 4.665 4.640 0.000 0.000 0.208 126 D C 1.497 177.842 176.300 0.075 0.000 0.962 126 D CA 0.214 54.261 54.000 0.080 0.000 0.865 126 D CB -0.164 40.721 40.800 0.142 0.000 0.939 126 D HN 0.522 nan 8.370 nan 0.000 0.510 127 L N 1.004 122.275 121.223 0.080 0.000 2.397 127 L HA 0.181 4.521 4.340 0.000 0.000 0.271 127 L C 0.865 177.759 176.870 0.041 0.000 1.148 127 L CA -0.262 54.620 54.840 0.071 0.000 0.825 127 L CB 0.647 42.758 42.059 0.086 0.000 1.117 127 L HN -0.092 nan 8.230 nan 0.000 0.456 128 Q N 0.731 120.562 119.800 0.052 0.000 2.171 128 Q HA 0.217 4.558 4.340 0.000 0.000 0.217 128 Q C 1.092 177.140 176.000 0.080 0.000 0.995 128 Q CA -0.662 55.169 55.803 0.046 0.000 0.979 128 Q CB 1.124 29.891 28.738 0.048 0.000 1.152 128 Q HN 0.610 nan 8.270 nan 0.000 0.525 129 T N -0.420 114.189 114.554 0.092 0.000 2.653 129 T HA -0.102 4.248 4.350 0.000 0.000 0.268 129 T C 0.511 175.374 174.700 0.271 0.000 1.035 129 T CA 0.989 63.196 62.100 0.178 0.000 1.154 129 T CB 0.061 69.035 68.868 0.177 0.000 0.862 129 T HN 0.258 nan 8.240 nan 0.000 0.441 130 V N 1.528 121.568 119.914 0.211 0.000 2.487 130 V HA 0.453 4.573 4.120 0.000 0.000 0.298 130 V C -0.417 175.756 176.094 0.131 0.000 1.028 130 V CA -0.716 61.709 62.300 0.209 0.000 0.860 130 V CB 1.947 33.851 31.823 0.134 0.000 0.991 130 V HN 0.178 nan 8.190 nan 0.000 0.427 131 T N 4.401 119.036 114.554 0.135 0.000 2.841 131 T HA 0.426 4.776 4.350 0.000 0.000 0.285 131 T C -0.472 174.275 174.700 0.079 0.000 0.991 131 T CA -0.617 61.533 62.100 0.084 0.000 0.966 131 T CB 1.077 69.987 68.868 0.069 0.000 0.962 131 T HN 0.555 nan 8.240 nan 0.000 0.438 132 N N 3.292 122.017 118.700 0.041 0.000 2.419 132 N HA 0.558 5.298 4.740 0.000 0.000 0.277 132 N C -0.988 174.493 175.510 -0.049 0.000 1.006 132 N CA -0.361 52.704 53.050 0.025 0.000 0.923 132 N CB 1.679 40.186 38.487 0.033 0.000 1.140 132 N HN 0.454 nan 8.380 nan 0.000 0.488 133 L N 1.193 122.363 121.223 -0.088 0.000 2.323 133 L HA 0.585 4.925 4.340 0.000 0.000 0.265 133 L C 0.010 176.698 176.870 -0.304 0.000 1.012 133 L CA -0.750 53.923 54.840 -0.279 0.000 0.820 133 L CB 2.154 43.982 42.059 -0.385 0.000 1.334 133 L HN 0.238 nan 8.230 nan 0.000 0.427 134 K N 1.419 121.518 120.400 -0.502 0.000 2.565 134 K HA 0.517 4.837 4.320 0.000 0.000 0.249 134 K C -1.971 174.337 176.600 -0.486 0.000 0.958 134 K CA -0.453 55.634 56.287 -0.333 0.000 0.806 134 K CB 1.432 33.837 32.500 -0.159 0.000 1.194 134 K HN 0.317 nan 8.250 nan 0.000 0.434 135 F N 3.077 123.020 119.950 -0.012 0.000 2.382 135 F HA 0.331 4.858 4.527 0.001 0.000 0.361 135 F C 1.151 176.948 175.800 -0.004 0.000 1.109 135 F CA 0.232 58.227 58.000 -0.010 0.000 1.031 135 F CB 1.486 40.477 39.000 -0.015 0.000 1.234 135 F HN 0.930 nan 8.300 nan 0.000 0.445 136 G N 3.275 112.149 108.800 0.123 0.000 2.665 136 G HA2 -0.479 3.481 3.960 0.000 0.000 0.326 136 G HA3 -0.479 3.481 3.960 0.000 0.000 0.326 136 G C 1.015 175.944 174.900 0.048 0.000 1.231 136 G CA 1.010 46.153 45.100 0.072 0.000 0.992 136 G HN 0.625 nan 8.290 nan 0.000 0.549 137 N N 0.019 118.752 118.700 0.054 0.000 2.336 137 N HA 0.275 5.015 4.740 0.000 0.000 0.189 137 N C 0.824 176.367 175.510 0.055 0.000 1.113 137 N CA 0.625 53.698 53.050 0.038 0.000 0.858 137 N CB -0.009 38.495 38.487 0.028 0.000 0.970 137 N HN 0.498 nan 8.380 nan 0.000 0.471 138 M N 1.347 121.007 119.600 0.100 0.000 2.077 138 M HA 0.267 4.747 4.480 0.000 0.000 0.348 138 M C -0.893 175.485 176.300 0.131 0.000 1.252 138 M CA -0.276 55.108 55.300 0.140 0.000 1.096 138 M CB 0.413 33.112 32.600 0.164 0.000 1.568 138 M HN -0.172 nan 8.290 nan 0.000 0.456 139 K N 3.680 124.131 120.400 0.085 0.000 2.205 139 K HA 0.651 4.971 4.320 0.000 0.000 0.279 139 K C -1.228 175.424 176.600 0.086 0.000 1.027 139 K CA -0.641 55.678 56.287 0.052 0.000 0.932 139 K CB 1.281 33.791 32.500 0.015 0.000 1.032 139 K HN 0.530 nan 8.250 nan 0.000 0.466 140 V N 2.293 122.267 119.914 0.100 0.000 2.686 140 V HA 0.228 4.348 4.120 0.000 0.000 0.306 140 V C -0.727 175.452 176.094 0.141 0.000 1.065 140 V CA -0.866 61.517 62.300 0.137 0.000 0.894 140 V CB 1.787 33.752 31.823 0.237 0.000 1.004 140 V HN 0.798 nan 8.190 nan 0.000 0.424 141 E N 2.594 122.916 120.200 0.203 0.000 2.183 141 E HA 0.670 5.020 4.350 0.000 0.000 0.271 141 E C -0.544 176.218 176.600 0.269 0.000 0.919 141 E CA -0.454 56.094 56.400 0.247 0.000 0.781 141 E CB 1.958 31.868 29.700 0.350 0.000 1.140 141 E HN 0.841 nan 8.360 nan 0.000 0.402 142 T N 1.141 115.837 114.554 0.238 0.000 2.895 142 T HA 0.596 4.947 4.350 0.000 0.000 0.283 142 T C -0.800 174.116 174.700 0.361 0.000 1.014 142 T CA -0.725 61.532 62.100 0.261 0.000 1.037 142 T CB 0.929 69.909 68.868 0.186 0.000 1.006 142 T HN 0.342 nan 8.240 nan 0.000 0.468 143 F N 3.162 123.216 119.950 0.173 0.000 2.573 143 F HA 0.516 5.043 4.527 0.000 0.000 0.316 143 F C -1.987 173.903 175.800 0.150 0.000 1.148 143 F CA -2.262 55.827 58.000 0.149 0.000 0.940 143 F CB 1.612 40.707 39.000 0.158 0.000 1.214 143 F HN 0.793 nan 8.300 nan 0.000 0.448 144 Y N 9.435 129.547 120.300 -0.315 0.000 2.404 144 Y HA 0.492 5.042 4.550 0.000 0.000 0.344 144 Y C -2.025 173.309 175.900 -0.944 0.000 0.970 144 Y CA -2.664 55.156 58.100 -0.467 0.000 1.180 144 Y CB 1.250 39.579 38.460 -0.219 0.000 1.138 144 Y HN 0.434 nan 8.280 nan 0.000 0.510 145 P HA 0.297 nan 4.420 nan 0.000 0.261 145 P C 0.102 176.842 177.300 -0.933 0.000 1.268 145 P CA 0.959 63.283 63.100 -1.293 0.000 0.833 145 P CB 0.786 31.996 31.700 -0.817 0.000 1.231 146 G N 0.278 108.185 108.800 -1.488 0.000 2.371 146 G HA2 -0.078 3.882 3.960 0.000 0.000 0.663 146 G HA3 -0.078 3.882 3.960 0.000 0.000 0.663 146 G C -1.374 173.130 174.900 -0.660 0.000 1.311 146 G CA -1.002 43.538 45.100 -0.933 0.000 0.985 146 G HN 0.068 nan 8.290 nan 0.000 0.566 147 K N -0.084 120.116 120.400 -0.334 0.000 2.202 147 K HA 0.605 4.925 4.320 0.000 0.000 0.264 147 K C 0.989 177.443 176.600 -0.242 0.000 1.010 147 K CA 0.332 56.444 56.287 -0.292 0.000 0.940 147 K CB 1.398 33.591 32.500 -0.512 0.000 0.983 147 K HN 1.165 nan 8.250 nan 0.000 0.475 148 G N 0.027 108.634 108.800 -0.320 0.000 3.507 148 G HA2 -0.133 3.827 3.960 0.000 0.000 0.162 148 G HA3 -0.133 3.827 3.960 0.000 0.000 0.162 148 G C 0.552 174.835 174.900 -1.028 0.000 1.230 148 G CA -0.089 44.600 45.100 -0.685 0.000 1.412 148 G HN 0.734 nan 8.290 nan 0.000 0.723 149 H N 1.320 119.341 119.070 -1.748 0.000 2.390 149 H HA 0.094 4.651 4.556 0.000 0.000 0.298 149 H C 1.270 176.276 175.328 -0.536 0.000 1.106 149 H CA 2.758 58.065 56.048 -1.235 0.000 1.297 149 H CB -0.099 29.137 29.762 -0.878 0.000 1.375 149 H HN 0.620 nan 8.280 nan 0.000 0.509 150 T N -3.888 110.313 114.554 -0.589 0.000 2.812 150 T HA 0.173 4.523 4.350 0.000 0.000 0.294 150 T C 0.873 175.483 174.700 -0.148 0.000 1.159 150 T CA -0.416 61.467 62.100 -0.360 0.000 1.008 150 T CB 1.491 70.057 68.868 -0.504 0.000 1.289 150 T HN 0.267 nan 8.240 nan 0.000 0.514 151 E N 0.197 120.377 120.200 -0.034 0.000 2.204 151 E HA -0.166 4.184 4.350 0.000 0.000 0.195 151 E C 0.888 177.434 176.600 -0.091 0.000 0.990 151 E CA 1.691 57.969 56.400 -0.204 0.000 0.821 151 E CB 0.036 29.662 29.700 -0.124 0.000 0.750 151 E HN 0.717 nan 8.360 nan 0.000 0.477 152 D N -0.405 119.958 120.400 -0.061 0.000 2.433 152 D HA -0.085 4.556 4.640 0.000 0.000 0.211 152 D C -0.091 176.259 176.300 0.084 0.000 1.114 152 D CA -0.346 53.634 54.000 -0.034 0.000 0.837 152 D CB -0.858 39.897 40.800 -0.076 0.000 0.984 152 D HN 0.201 nan 8.370 nan 0.000 0.505 153 N N 1.922 120.636 118.700 0.023 0.000 2.357 153 N HA 0.046 4.786 4.740 0.000 0.000 0.257 153 N C 0.532 176.091 175.510 0.081 0.000 1.250 153 N CA 0.012 53.059 53.050 -0.006 0.000 0.862 153 N CB 0.863 39.235 38.487 -0.191 0.000 1.066 153 N HN 0.306 nan 8.380 nan 0.000 0.468 154 I N -1.675 118.953 120.570 0.097 0.000 3.023 154 I HA 0.681 4.851 4.170 0.000 0.000 0.312 154 I C -0.020 176.145 176.117 0.079 0.000 1.056 154 I CA -1.375 59.978 61.300 0.088 0.000 1.033 154 I CB 1.799 39.880 38.000 0.136 0.000 1.233 154 I HN 0.404 nan 8.210 nan 0.000 0.462 155 V N 1.417 121.400 119.914 0.115 0.000 3.019 155 V HA 0.807 4.927 4.120 0.000 0.000 0.317 155 V C -0.543 175.687 176.094 0.226 0.000 1.094 155 V CA -0.681 61.721 62.300 0.170 0.000 1.000 155 V CB 1.712 33.670 31.823 0.224 0.000 1.060 155 V HN 0.657 nan 8.190 nan 0.000 0.443 156 V N 2.326 122.358 119.914 0.197 0.000 2.588 156 V HA 0.510 4.630 4.120 0.000 0.000 0.304 156 V C -0.951 175.275 176.094 0.220 0.000 1.042 156 V CA -0.349 62.070 62.300 0.199 0.000 0.877 156 V CB 1.853 33.748 31.823 0.120 0.000 0.996 156 V HN 1.077 nan 8.190 nan 0.000 0.425 157 W N 6.180 127.455 121.300 -0.042 0.000 2.702 157 W HA 0.675 5.335 4.660 0.000 0.000 0.331 157 W C -2.023 174.453 176.519 -0.072 0.000 1.049 157 W CA -0.977 56.251 57.345 -0.195 0.000 1.230 157 W CB 1.881 31.090 29.460 -0.418 0.000 1.408 157 W HN 0.440 nan 8.180 nan 0.000 0.492 158 L N 8.685 129.558 121.223 -0.583 0.000 2.301 158 L HA 0.252 4.592 4.340 0.000 0.000 0.278 158 L C -1.272 175.120 176.870 -0.796 0.000 1.022 158 L CA -1.707 52.878 54.840 -0.425 0.000 0.854 158 L CB 1.585 43.528 42.059 -0.192 0.000 1.226 158 L HN 0.251 nan 8.230 nan 0.000 0.429 159 P HA -0.116 nan 4.420 nan 0.000 0.229 159 P C 0.863 177.987 177.300 -0.294 0.000 1.160 159 P CA 0.918 63.740 63.100 -0.463 0.000 0.777 159 P CB 0.449 32.169 31.700 0.034 0.000 0.814 160 Q N -1.678 117.953 119.800 -0.282 0.000 2.435 160 Q HA -0.054 4.286 4.340 0.000 0.000 0.207 160 Q C 0.864 176.478 176.000 -0.643 0.000 0.956 160 Q CA 1.042 56.585 55.803 -0.433 0.000 0.917 160 Q CB -0.204 28.219 28.738 -0.525 0.000 0.997 160 Q HN 0.434 nan 8.270 nan 0.000 0.497 161 Y N -1.162 118.953 120.300 -0.308 0.000 2.432 161 Y HA 0.242 4.793 4.550 0.000 0.000 0.252 161 Y C -0.132 175.556 175.900 -0.352 0.000 1.097 161 Y CA -0.646 57.286 58.100 -0.281 0.000 1.250 161 Y CB 0.405 38.709 38.460 -0.261 0.000 1.245 161 Y HN 0.001 nan 8.280 nan 0.000 0.522 162 N N 1.405 119.823 118.700 -0.471 0.000 2.725 162 N HA -0.210 4.531 4.740 0.000 0.000 0.251 162 N C -0.932 174.241 175.510 -0.562 0.000 1.031 162 N CA 0.240 52.863 53.050 -0.712 0.000 0.720 162 N CB -1.127 37.314 38.487 -0.077 0.000 0.930 162 N HN 0.288 nan 8.380 nan 0.000 0.543 163 I N 1.116 121.290 120.570 -0.659 0.000 2.377 163 I HA 0.346 4.517 4.170 0.000 0.000 0.293 163 I C -0.179 175.805 176.117 -0.221 0.000 0.987 163 I CA -0.785 60.336 61.300 -0.298 0.000 1.185 163 I CB 1.541 39.400 38.000 -0.234 0.000 1.341 163 I HN 0.018 nan 8.210 nan 0.000 0.455 164 L N 7.979 129.244 121.223 0.069 0.000 2.313 164 L HA 0.513 4.853 4.340 0.000 0.000 0.283 164 L C -0.772 176.154 176.870 0.094 0.000 1.013 164 L CA -0.407 54.552 54.840 0.199 0.000 0.816 164 L CB 1.709 43.935 42.059 0.278 0.000 1.236 164 L HN 0.274 nan 8.230 nan 0.000 0.419 165 V N 6.004 125.967 119.914 0.082 0.000 2.334 165 V HA 0.362 4.483 4.120 0.000 0.000 0.267 165 V C 1.144 177.285 176.094 0.077 0.000 1.040 165 V CA 0.250 62.577 62.300 0.045 0.000 0.866 165 V CB 0.671 32.504 31.823 0.016 0.000 1.019 165 V HN 0.975 nan 8.190 nan 0.000 0.468 166 G N 3.071 111.914 108.800 0.071 0.000 2.494 166 G HA2 0.386 4.346 3.960 0.000 0.000 0.216 166 G HA3 0.386 4.346 3.960 0.000 0.000 0.216 166 G C 0.952 175.891 174.900 0.064 0.000 1.140 166 G CA 0.715 45.870 45.100 0.092 0.000 0.801 166 G HN 1.265 nan 8.290 nan 0.000 0.536 167 G N 0.704 109.522 108.800 0.030 0.000 2.578 167 G HA2 -0.307 3.653 3.960 0.000 0.000 0.275 167 G HA3 -0.307 3.653 3.960 0.000 0.000 0.275 167 G C 0.498 175.404 174.900 0.011 0.000 1.271 167 G CA 0.356 45.463 45.100 0.011 0.000 0.941 167 G HN 0.205 nan 8.290 nan 0.000 0.564 168 D N 0.052 120.428 120.400 -0.040 0.000 2.349 168 D HA 0.044 4.684 4.640 0.000 0.000 0.224 168 D C 2.461 178.679 176.300 -0.136 0.000 1.029 168 D CA 0.515 54.400 54.000 -0.192 0.000 0.879 168 D CB 0.173 40.595 40.800 -0.630 0.000 0.906 168 D HN 0.260 nan 8.370 nan 0.000 0.528 169 L N 0.496 121.690 121.223 -0.048 0.000 2.187 169 L HA -0.100 4.241 4.340 0.000 0.000 0.213 169 L C 0.370 177.493 176.870 0.421 0.000 1.100 169 L CA 1.097 56.000 54.840 0.105 0.000 0.765 169 L CB 0.279 42.350 42.059 0.020 0.000 0.904 169 L HN -0.252 nan 8.230 nan 0.000 0.437 170 V N 0.929 120.993 119.914 0.250 0.000 2.444 170 V HA 0.374 4.494 4.120 0.000 0.000 0.294 170 V C -0.191 176.015 176.094 0.186 0.000 1.022 170 V CA -1.130 61.300 62.300 0.218 0.000 0.850 170 V CB 1.520 33.438 31.823 0.159 0.000 0.992 170 V HN -0.056 nan 8.190 nan 0.000 0.426 171 K N 2.241 122.743 120.400 0.169 0.000 2.087 171 K HA 0.539 4.860 4.320 0.000 0.000 0.255 171 K C 0.496 177.216 176.600 0.201 0.000 0.988 171 K CA -0.275 56.112 56.287 0.167 0.000 0.915 171 K CB 1.760 34.325 32.500 0.107 0.000 1.043 171 K HN 0.828 nan 8.250 nan 0.000 0.457 172 S N -0.686 115.125 115.700 0.184 0.000 2.624 172 S HA 0.011 4.481 4.470 0.000 0.000 0.263 172 S C 1.336 176.018 174.600 0.136 0.000 1.287 172 S CA -0.092 58.193 58.200 0.142 0.000 0.990 172 S CB 0.998 64.263 63.200 0.107 0.000 0.950 172 S HN 0.604 nan 8.310 nan 0.000 0.561 173 T N 0.429 114.979 114.554 -0.006 0.000 2.833 173 T HA -0.109 4.241 4.350 0.000 0.000 0.269 173 T C 1.779 176.268 174.700 -0.350 0.000 1.054 173 T CA 1.850 63.806 62.100 -0.240 0.000 1.135 173 T CB -0.976 67.804 68.868 -0.147 0.000 0.869 173 T HN 0.856 nan 8.240 nan 0.000 0.466 174 S N 0.099 115.740 115.700 -0.098 0.000 2.524 174 S HA 0.541 5.011 4.470 0.000 0.000 0.216 174 S C 0.944 175.581 174.600 0.062 0.000 0.987 174 S CA 0.146 58.323 58.200 -0.038 0.000 0.909 174 S CB -0.130 63.066 63.200 -0.006 0.000 0.781 174 S HN 0.574 nan 8.310 nan 0.000 0.521 175 A N 1.860 124.772 122.820 0.152 0.000 2.477 175 A HA 0.463 4.783 4.320 0.000 0.000 0.246 175 A C 0.861 178.576 177.584 0.218 0.000 1.078 175 A CA -0.309 51.832 52.037 0.172 0.000 0.770 175 A CB 0.267 19.369 19.000 0.170 0.000 1.011 175 A HN 0.281 nan 8.150 nan 0.000 0.494 176 K N 1.045 121.509 120.400 0.108 0.000 2.413 176 K HA 0.185 4.505 4.320 0.000 0.000 0.204 176 K C -0.629 175.981 176.600 0.016 0.000 1.041 176 K CA 0.112 56.441 56.287 0.069 0.000 1.082 176 K CB 0.676 33.210 32.500 0.056 0.000 0.871 176 K HN 0.772 nan 8.250 nan 0.000 0.535 177 D N 0.344 120.754 120.400 0.016 0.000 2.879 177 D HA 0.227 4.867 4.640 0.000 0.000 0.236 177 D C 0.620 176.926 176.300 0.010 0.000 1.171 177 D CA -0.428 53.577 54.000 0.008 0.000 0.868 177 D CB 1.905 42.721 40.800 0.026 0.000 1.598 177 D HN -0.158 nan 8.370 nan 0.000 0.497 178 L N 2.409 123.632 121.223 0.000 0.000 2.478 178 L HA 0.220 4.560 4.340 0.000 0.000 0.223 178 L C 1.594 178.586 176.870 0.202 0.000 1.140 178 L CA 0.787 55.648 54.840 0.034 0.000 0.842 178 L CB -0.619 41.412 42.059 -0.047 0.000 0.953 178 L HN 0.754 nan 8.230 nan 0.000 0.452 179 G N 0.429 109.317 108.800 0.146 0.000 2.542 179 G HA2 -0.298 3.663 3.960 0.000 0.000 0.235 179 G HA3 -0.298 3.663 3.960 0.000 0.000 0.235 179 G C -0.190 174.827 174.900 0.195 0.000 1.286 179 G CA -0.303 44.898 45.100 0.169 0.000 0.904 179 G HN 0.231 nan 8.290 nan 0.000 0.577 180 N N 0.774 119.608 118.700 0.223 0.000 2.431 180 N HA 0.259 4.999 4.740 0.000 0.000 0.265 180 N C 1.322 176.941 175.510 0.181 0.000 1.184 180 N CA 0.691 53.842 53.050 0.168 0.000 0.943 180 N CB 1.089 39.660 38.487 0.139 0.000 1.080 180 N HN 1.442 nan 8.380 nan 0.000 0.477 181 V N 1.594 121.584 119.914 0.126 0.000 3.319 181 V HA 0.374 4.494 4.120 0.000 0.000 0.317 181 V C 1.669 177.774 176.094 0.018 0.000 1.411 181 V CA 0.332 62.696 62.300 0.107 0.000 1.112 181 V CB -0.273 31.639 31.823 0.149 0.000 1.031 181 V HN 0.526 nan 8.190 nan 0.000 0.448 182 A N 0.667 123.494 122.820 0.012 0.000 1.972 182 A HA -0.122 4.198 4.320 0.000 0.000 0.219 182 A C 1.665 179.219 177.584 -0.051 0.000 1.169 182 A CA 2.103 54.131 52.037 -0.015 0.000 0.635 182 A CB -0.343 18.660 19.000 0.005 0.000 0.810 182 A HN 0.563 nan 8.150 nan 0.000 0.446 183 D N -0.921 119.455 120.400 -0.041 0.000 2.395 183 D HA 0.412 5.052 4.640 0.000 0.000 0.213 183 D C 0.520 176.720 176.300 -0.168 0.000 1.110 183 D CA 0.589 54.551 54.000 -0.063 0.000 0.835 183 D CB 0.297 41.148 40.800 0.085 0.000 0.965 183 D HN 0.416 nan 8.370 nan 0.000 0.505 184 A N 0.123 122.828 122.820 -0.191 0.000 2.271 184 A HA 0.493 4.813 4.320 0.000 0.000 0.288 184 A C -0.948 176.461 177.584 -0.292 0.000 1.094 184 A CA -0.295 51.647 52.037 -0.158 0.000 0.828 184 A CB 0.475 19.489 19.000 0.024 0.000 1.091 184 A HN 0.072 nan 8.150 nan 0.000 0.493 185 Y N 1.405 121.692 120.300 -0.022 0.000 2.863 185 Y HA 0.306 4.857 4.550 0.000 0.000 0.348 185 Y C 1.046 177.038 175.900 0.154 0.000 1.028 185 Y CA -0.455 57.666 58.100 0.035 0.000 1.213 185 Y CB 1.048 39.498 38.460 -0.017 0.000 1.120 185 Y HN 0.307 nan 8.280 nan 0.000 0.598 186 V N 1.179 121.243 119.914 0.251 0.000 2.358 186 V HA -0.306 3.814 4.120 0.000 0.000 0.246 186 V C 1.477 177.708 176.094 0.228 0.000 1.047 186 V CA 2.243 64.729 62.300 0.310 0.000 1.035 186 V CB -0.332 31.594 31.823 0.172 0.000 0.658 186 V HN 0.696 nan 8.190 nan 0.000 0.452 187 N N 0.058 118.853 118.700 0.158 0.000 2.166 187 N HA -0.173 4.567 4.740 0.000 0.000 0.186 187 N C 1.785 177.377 175.510 0.136 0.000 1.019 187 N CA 1.395 54.516 53.050 0.117 0.000 0.856 187 N CB -0.125 38.415 38.487 0.089 0.000 0.993 187 N HN 0.590 nan 8.380 nan 0.000 0.426 188 E N -0.881 119.427 120.200 0.180 0.000 2.299 188 E HA -0.110 4.240 4.350 0.000 0.000 0.193 188 E C 1.153 177.862 176.600 0.182 0.000 0.998 188 E CA 0.063 56.544 56.400 0.136 0.000 0.851 188 E CB -0.025 29.734 29.700 0.098 0.000 0.795 188 E HN 0.469 nan 8.360 nan 0.000 0.492 189 W N 1.860 123.172 121.300 0.020 0.000 2.358 189 W HA -0.123 4.537 4.660 0.000 0.000 0.303 189 W C 2.019 178.528 176.519 -0.016 0.000 1.208 189 W CA 1.313 58.660 57.345 0.003 0.000 1.274 189 W CB -0.510 28.968 29.460 0.029 0.000 1.138 189 W HN -0.056 nan 8.180 nan 0.000 0.515 190 S N -0.088 115.737 115.700 0.209 0.000 2.359 190 S HA -0.198 4.272 4.470 0.000 0.000 0.224 190 S C 1.807 176.454 174.600 0.078 0.000 1.035 190 S CA 2.292 60.538 58.200 0.077 0.000 1.018 190 S CB -0.761 62.447 63.200 0.014 0.000 0.876 190 S HN 0.253 nan 8.310 nan 0.000 0.448 191 T N 1.977 116.571 114.554 0.066 0.000 2.720 191 T HA -0.081 4.270 4.350 0.000 0.000 0.268 191 T C 2.148 176.856 174.700 0.013 0.000 1.037 191 T CA 1.557 63.674 62.100 0.029 0.000 1.144 191 T CB -0.405 68.471 68.868 0.013 0.000 0.864 191 T HN 0.345 nan 8.240 nan 0.000 0.444 192 S N 1.046 116.755 115.700 0.014 0.000 2.368 192 S HA -0.004 4.466 4.470 0.000 0.000 0.225 192 S C 2.038 176.645 174.600 0.011 0.000 1.030 192 S CA 0.897 59.061 58.200 -0.060 0.000 0.999 192 S CB -0.415 62.709 63.200 -0.126 0.000 0.844 192 S HN 0.427 nan 8.310 nan 0.000 0.459 193 I N 1.688 122.329 120.570 0.118 0.000 2.226 193 I HA -0.172 3.998 4.170 0.000 0.000 0.245 193 I C 2.528 178.689 176.117 0.073 0.000 1.100 193 I CA 1.113 62.486 61.300 0.121 0.000 1.374 193 I CB -0.357 37.731 38.000 0.147 0.000 1.057 193 I HN 0.224 nan 8.210 nan 0.000 0.413 194 E N 0.794 121.022 120.200 0.048 0.000 2.153 194 E HA -0.193 4.158 4.350 0.000 0.000 0.194 194 E C 1.800 178.410 176.600 0.017 0.000 0.988 194 E CA 0.988 57.404 56.400 0.025 0.000 0.811 194 E CB -0.414 29.294 29.700 0.013 0.000 0.746 194 E HN 0.524 nan 8.360 nan 0.000 0.466 195 N N 0.439 119.155 118.700 0.026 0.000 2.188 195 N HA -0.105 4.635 4.740 0.000 0.000 0.184 195 N C 2.017 177.584 175.510 0.095 0.000 1.018 195 N CA 0.691 53.773 53.050 0.054 0.000 0.858 195 N CB -0.324 38.198 38.487 0.058 0.000 0.989 195 N HN 0.013 nan 8.380 nan 0.000 0.426 196 V N 1.477 121.471 119.914 0.133 0.000 2.307 196 V HA -0.138 3.982 4.120 0.000 0.000 0.245 196 V C 2.384 178.486 176.094 0.015 0.000 1.045 196 V CA 1.087 63.483 62.300 0.159 0.000 1.024 196 V CB -0.553 31.407 31.823 0.229 0.000 0.651 196 V HN 0.207 nan 8.190 nan 0.000 0.449 197 L N -0.443 120.799 121.223 0.032 0.000 2.079 197 L HA -0.221 4.119 4.340 0.000 0.000 0.210 197 L C 2.596 179.428 176.870 -0.063 0.000 1.081 197 L CA 1.755 56.600 54.840 0.008 0.000 0.752 197 L CB -0.540 41.534 42.059 0.024 0.000 0.896 197 L HN 0.298 nan 8.230 nan 0.000 0.433 198 K N -0.635 119.708 120.400 -0.095 0.000 2.155 198 K HA -0.152 4.168 4.320 0.000 0.000 0.203 198 K C 2.243 178.691 176.600 -0.253 0.000 1.052 198 K CA 0.829 57.037 56.287 -0.131 0.000 0.948 198 K CB -0.063 32.375 32.500 -0.102 0.000 0.728 198 K HN 0.184 nan 8.250 nan 0.000 0.448 199 R N 0.137 120.375 120.500 -0.437 0.000 2.073 199 R HA -0.068 4.272 4.340 0.000 0.000 0.229 199 R C -0.071 175.716 176.300 -0.854 0.000 1.120 199 R CA 1.105 56.718 56.100 -0.812 0.000 0.967 199 R CB 0.261 29.713 30.300 -1.413 0.000 0.862 199 R HN 0.044 nan 8.270 nan 0.000 0.436 200 Y N -0.164 119.885 120.300 -0.418 0.000 2.686 200 Y HA 0.357 4.907 4.550 0.000 0.000 0.331 200 Y C 0.396 176.156 175.900 -0.233 0.000 0.996 200 Y CA -0.879 56.893 58.100 -0.547 0.000 1.293 200 Y CB 1.336 39.195 38.460 -1.001 0.000 1.092 200 Y HN -0.127 nan 8.280 nan 0.000 0.524 201 R N 0.671 121.162 120.500 -0.014 0.000 2.246 201 R HA 0.150 4.490 4.340 0.000 0.000 0.199 201 R C -0.247 176.100 176.300 0.078 0.000 0.984 201 R CA 0.405 56.517 56.100 0.019 0.000 1.015 201 R CB 0.293 30.586 30.300 -0.012 0.000 0.930 201 R HN 0.395 nan 8.270 nan 0.000 0.475 202 N N 0.593 119.378 118.700 0.143 0.000 2.442 202 N HA 0.318 5.059 4.740 0.000 0.000 0.274 202 N C -1.177 174.507 175.510 0.291 0.000 1.002 202 N CA -0.237 52.916 53.050 0.171 0.000 0.910 202 N CB 2.129 40.705 38.487 0.147 0.000 1.244 202 N HN -0.036 nan 8.380 nan 0.000 0.492 203 I N 1.835 122.547 120.570 0.236 0.000 2.499 203 I HA 0.267 4.438 4.170 0.000 0.000 0.288 203 I C 0.645 176.856 176.117 0.158 0.000 1.048 203 I CA -0.625 60.849 61.300 0.290 0.000 1.062 203 I CB 1.960 40.120 38.000 0.266 0.000 1.238 203 I HN 0.285 nan 8.210 nan 0.000 0.426 204 N N 3.662 122.427 118.700 0.108 0.000 2.368 204 N HA 0.222 4.962 4.740 0.000 0.000 0.178 204 N C 0.146 175.675 175.510 0.031 0.000 1.021 204 N CA 0.524 53.602 53.050 0.046 0.000 0.875 204 N CB 0.563 39.055 38.487 0.009 0.000 1.020 204 N HN 0.699 nan 8.380 nan 0.000 0.433 205 A N -0.036 122.799 122.820 0.025 0.000 2.549 205 A HA 0.660 4.980 4.320 0.000 0.000 0.297 205 A C -1.317 176.292 177.584 0.041 0.000 1.061 205 A CA -0.489 51.557 52.037 0.015 0.000 0.690 205 A CB 1.637 20.620 19.000 -0.028 0.000 1.287 205 A HN -0.137 nan 8.150 nan 0.000 0.402 206 V N 1.825 121.768 119.914 0.049 0.000 2.444 206 V HA 0.425 4.546 4.120 0.000 0.000 0.294 206 V C -0.412 175.705 176.094 0.038 0.000 1.022 206 V CA -0.609 61.730 62.300 0.066 0.000 0.850 206 V CB 1.627 33.506 31.823 0.094 0.000 0.992 206 V HN 0.677 nan 8.190 nan 0.000 0.426 207 V N 8.010 127.938 119.914 0.024 0.000 2.368 207 V HA 0.315 4.436 4.120 0.000 0.000 0.266 207 V C -1.782 174.322 176.094 0.016 0.000 1.045 207 V CA -1.482 60.818 62.300 0.000 0.000 0.899 207 V CB 1.208 33.010 31.823 -0.036 0.000 1.006 207 V HN 0.720 nan 8.190 nan 0.000 0.470 208 P HA 0.163 nan 4.420 nan 0.000 0.274 208 P C 1.064 178.362 177.300 -0.004 0.000 1.256 208 P CA -0.068 63.061 63.100 0.048 0.000 0.795 208 P CB 1.205 32.956 31.700 0.085 0.000 1.038 209 G N -0.135 108.666 108.800 0.003 0.000 2.422 209 G HA2 -0.099 3.861 3.960 0.000 0.000 0.218 209 G HA3 -0.099 3.861 3.960 0.000 0.000 0.218 209 G C 0.473 175.142 174.900 -0.385 0.000 1.146 209 G CA 0.752 45.769 45.100 -0.138 0.000 0.769 209 G HN 0.638 nan 8.290 nan 0.000 0.547 210 H N -1.188 117.902 119.070 0.034 0.000 2.894 210 H HA 0.505 5.061 4.556 0.000 0.000 0.367 210 H C 0.491 175.857 175.328 0.064 0.000 1.144 210 H CA -0.150 55.936 56.048 0.065 0.000 1.180 210 H CB 1.748 31.573 29.762 0.104 0.000 1.758 210 H HN 0.530 nan 8.280 nan 0.000 0.541 211 G N 1.956 110.856 108.800 0.166 0.000 2.549 211 G HA2 -0.162 3.798 3.960 0.000 0.000 0.404 211 G HA3 -0.162 3.798 3.960 0.000 0.000 0.404 211 G C -0.885 174.056 174.900 0.069 0.000 1.292 211 G CA -0.960 44.210 45.100 0.116 0.000 0.935 211 G HN 0.573 nan 8.290 nan 0.000 0.512 212 E N -0.634 119.599 120.200 0.054 0.000 2.354 212 E HA 0.421 4.771 4.350 0.000 0.000 0.269 212 E C 0.635 177.251 176.600 0.026 0.000 1.036 212 E CA -0.587 55.833 56.400 0.033 0.000 0.876 212 E CB 1.650 31.364 29.700 0.024 0.000 1.009 212 E HN 0.491 nan 8.360 nan 0.000 0.416 213 V N 2.527 122.448 119.914 0.013 0.000 2.694 213 V HA 0.170 4.290 4.120 0.000 0.000 0.306 213 V C 0.877 176.977 176.094 0.010 0.000 1.054 213 V CA 0.931 63.235 62.300 0.006 0.000 1.161 213 V CB 0.801 32.617 31.823 -0.011 0.000 0.916 213 V HN 0.889 nan 8.190 nan 0.000 0.490 214 G N 3.316 112.128 108.800 0.019 0.000 3.195 214 G HA2 0.707 4.667 3.960 0.000 0.000 0.217 214 G HA3 0.707 4.667 3.960 0.000 0.000 0.217 214 G C -1.129 173.789 174.900 0.030 0.000 1.166 214 G CA 0.129 45.242 45.100 0.022 0.000 0.812 214 G HN 0.737 nan 8.290 nan 0.000 0.617 215 D N -1.689 118.736 120.400 0.041 0.000 2.904 215 D HA 0.249 4.889 4.640 0.000 0.000 0.290 215 D C 1.172 177.515 176.300 0.073 0.000 1.180 215 D CA -0.668 53.364 54.000 0.054 0.000 1.065 215 D CB 0.725 41.551 40.800 0.043 0.000 1.386 215 D HN 0.385 nan 8.370 nan 0.000 0.599 216 K N -0.428 120.021 120.400 0.082 0.000 2.218 216 K HA -0.126 4.194 4.320 0.000 0.000 0.205 216 K C 1.855 178.503 176.600 0.080 0.000 1.046 216 K CA 1.656 57.997 56.287 0.090 0.000 0.933 216 K CB -0.922 31.630 32.500 0.085 0.000 0.728 216 K HN 0.533 nan 8.250 nan 0.000 0.454 217 G N 1.462 110.302 108.800 0.065 0.000 2.485 217 G HA2 -0.230 3.730 3.960 0.000 0.000 0.221 217 G HA3 -0.230 3.730 3.960 0.000 0.000 0.221 217 G C 1.443 176.401 174.900 0.097 0.000 1.115 217 G CA 0.597 45.736 45.100 0.065 0.000 0.751 217 G HN 0.234 nan 8.290 nan 0.000 0.567 218 L N -0.390 120.893 121.223 0.100 0.000 2.083 218 L HA -0.025 4.315 4.340 0.000 0.000 0.209 218 L C 2.881 179.837 176.870 0.143 0.000 1.083 218 L CA 0.632 55.554 54.840 0.138 0.000 0.752 218 L CB -0.423 41.706 42.059 0.117 0.000 0.899 218 L HN 0.233 nan 8.230 nan 0.000 0.433 219 L N -0.556 120.737 121.223 0.116 0.000 2.056 219 L HA -0.214 4.126 4.340 0.000 0.000 0.207 219 L C 2.510 179.422 176.870 0.070 0.000 1.078 219 L CA 1.091 55.990 54.840 0.099 0.000 0.749 219 L CB -0.451 41.670 42.059 0.102 0.000 0.901 219 L HN 0.235 nan 8.230 nan 0.000 0.433 220 L N -0.997 120.272 121.223 0.076 0.000 2.093 220 L HA -0.233 4.107 4.340 0.000 0.000 0.208 220 L C 2.713 179.623 176.870 0.067 0.000 1.085 220 L CA 1.164 56.039 54.840 0.058 0.000 0.755 220 L CB -0.765 41.329 42.059 0.060 0.000 0.904 220 L HN 0.338 nan 8.230 nan 0.000 0.435 221 H N 0.101 119.170 119.070 -0.002 0.000 2.387 221 H HA -0.141 4.415 4.556 0.000 0.000 0.299 221 H C 2.136 177.438 175.328 -0.043 0.000 1.090 221 H CA 2.094 58.132 56.048 -0.015 0.000 1.332 221 H CB -0.112 29.649 29.762 -0.002 0.000 1.386 221 H HN 0.090 nan 8.280 nan 0.000 0.516 222 T N 0.899 115.351 114.554 -0.170 0.000 2.777 222 T HA -0.087 4.263 4.350 0.000 0.000 0.266 222 T C 2.264 176.776 174.700 -0.313 0.000 1.040 222 T CA 1.303 63.231 62.100 -0.285 0.000 1.141 222 T CB -0.289 68.512 68.868 -0.111 0.000 0.868 222 T HN 0.242 nan 8.240 nan 0.000 0.444 223 L N 0.817 121.932 121.223 -0.179 0.000 2.083 223 L HA -0.133 4.207 4.340 0.000 0.000 0.209 223 L C 2.559 179.333 176.870 -0.160 0.000 1.083 223 L CA 1.240 55.989 54.840 -0.152 0.000 0.752 223 L CB -0.495 41.524 42.059 -0.066 0.000 0.899 223 L HN 0.187 nan 8.230 nan 0.000 0.433 224 D N 0.182 120.493 120.400 -0.149 0.000 2.097 224 D HA -0.157 4.483 4.640 0.000 0.000 0.195 224 D C 2.334 178.528 176.300 -0.177 0.000 0.989 224 D CA 1.138 55.066 54.000 -0.120 0.000 0.827 224 D CB -0.022 40.744 40.800 -0.057 0.000 0.966 224 D HN 0.170 nan 8.370 nan 0.000 0.456 225 L N -0.133 120.911 121.223 -0.298 0.000 2.079 225 L HA -0.149 4.191 4.340 0.000 0.000 0.210 225 L C 2.415 179.128 176.870 -0.261 0.000 1.081 225 L CA 0.637 55.300 54.840 -0.295 0.000 0.752 225 L CB -0.323 41.495 42.059 -0.401 0.000 0.896 225 L HN 0.131 nan 8.230 nan 0.000 0.433 226 L N -0.765 120.273 121.223 -0.309 0.000 2.465 226 L HA -0.068 4.272 4.340 0.000 0.000 0.224 226 L C 1.403 178.178 176.870 -0.157 0.000 1.145 226 L CA 0.385 55.057 54.840 -0.281 0.000 0.834 226 L CB -0.295 41.555 42.059 -0.350 0.000 0.944 226 L HN 0.159 nan 8.230 nan 0.000 0.451 227 K N 0.000 120.324 120.400 -0.126 0.000 2.780 227 K HA 0.000 4.320 4.320 0.000 0.000 0.191 227 K CA 0.000 56.240 56.287 -0.078 0.000 0.838 227 K CB 0.000 32.463 32.500 -0.062 0.000 1.064 227 K HN 0.000 nan 8.250 nan 0.000 0.543