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 3k55_1_D DATA FIRST_RESID 7 DATA SEQUENCE DTDLKLVSHN VYMLSTVLYP NWGQYKRADL IGQSSYIKNN DVVIFNEAFD DATA SEQUENCE NGASDKLLSN VKKEYPYQTP VLGRSQSGWD KTEGSYSSTV AEDGGVAIVS DATA SEQUENCE KYPIKEKIQH VFKSGcGFDN DSNKGFVYTK IEKNGKNVHV IGTHTQSEDS DATA SEQUENCE RcGAGHDRKI RAEQMKEISD FVKKKNIPKD ETVYIGGDLN VNKGTPEFKD DATA SEQUENCE MLKNLNVNDV LYAGHNSTWD PQSNSIAKYN YPNGKPEHLD YIFTDKDHKQ DATA SEQUENCE PKQLVNEVVT EKPKPWNDFS DHYPIKAYSK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 7 D HA 0.000 nan 4.640 nan 0.000 0.175 7 D C 0.000 176.281 176.300 -0.032 0.000 2.045 7 D CA 0.000 53.994 54.000 -0.010 0.000 0.868 7 D CB 0.000 40.802 40.800 0.003 0.000 0.688 8 T N 0.455 115.003 114.554 -0.009 0.000 2.959 8 T HA 0.196 4.544 4.350 -0.003 0.000 0.254 8 T C -0.793 173.931 174.700 0.040 0.000 1.003 8 T CA 0.647 62.746 62.100 -0.002 0.000 0.950 8 T CB -0.129 68.755 68.868 0.026 0.000 1.090 8 T HN 0.328 nan 8.240 nan 0.000 0.503 9 D N 1.646 122.077 120.400 0.052 0.000 2.256 9 D HA 0.465 5.103 4.640 -0.003 0.000 0.250 9 D C 0.007 176.330 176.300 0.037 0.000 1.093 9 D CA -0.485 53.586 54.000 0.117 0.000 0.882 9 D CB 0.846 41.715 40.800 0.116 0.000 1.185 9 D HN 0.314 nan 8.370 nan 0.000 0.437 10 L N 0.569 121.798 121.223 0.011 0.000 2.347 10 L HA 0.491 4.830 4.340 -0.003 0.000 0.268 10 L C 0.515 177.323 176.870 -0.103 0.000 1.019 10 L CA -1.259 53.502 54.840 -0.132 0.000 0.806 10 L CB 0.989 42.851 42.059 -0.328 0.000 1.339 10 L HN 0.280 nan 8.230 nan 0.000 0.463 11 K N 1.842 122.187 120.400 -0.091 0.000 2.540 11 K HA 0.467 4.786 4.320 -0.003 0.000 0.218 11 K C -1.286 175.264 176.600 -0.084 0.000 1.017 11 K CA -0.462 55.793 56.287 -0.053 0.000 1.029 11 K CB 0.824 33.329 32.500 0.009 0.000 1.348 11 K HN 0.227 nan 8.250 nan 0.000 0.508 12 L N 0.940 122.069 121.223 -0.157 0.000 2.468 12 L HA 0.420 4.759 4.340 -0.003 0.000 0.254 12 L C 0.052 176.853 176.870 -0.115 0.000 1.171 12 L CA -0.725 54.010 54.840 -0.174 0.000 0.809 12 L CB 0.768 42.677 42.059 -0.249 0.000 1.155 12 L HN 0.133 nan 8.230 nan 0.000 0.473 13 V N 0.192 120.018 119.914 -0.146 0.000 2.610 13 V HA 0.331 4.449 4.120 -0.003 0.000 0.298 13 V C -0.388 175.606 176.094 -0.167 0.000 1.067 13 V CA -0.484 61.746 62.300 -0.116 0.000 0.894 13 V CB 1.767 33.549 31.823 -0.068 0.000 1.015 13 V HN 0.798 nan 8.190 nan 0.000 0.432 14 S N 4.059 119.692 115.700 -0.111 0.000 2.646 14 S HA 0.679 5.148 4.470 -0.003 0.000 0.276 14 S C -0.687 173.914 174.600 0.001 0.000 1.222 14 S CA -0.207 57.941 58.200 -0.087 0.000 1.014 14 S CB 0.817 63.999 63.200 -0.029 0.000 0.991 14 S HN 0.952 nan 8.310 nan 0.000 0.533 15 H N 2.723 121.731 119.070 -0.103 0.000 3.278 15 H HA 0.172 4.726 4.556 -0.003 0.000 0.326 15 H C -1.092 174.259 175.328 0.039 0.000 1.113 15 H CA -0.736 55.298 56.048 -0.022 0.000 1.553 15 H CB 0.352 30.149 29.762 0.059 0.000 1.997 15 H HN 0.684 nan 8.280 nan 0.000 0.456 16 N N 3.823 122.588 118.700 0.108 0.000 2.440 16 N HA -0.039 4.700 4.740 -0.003 0.000 0.265 16 N C 0.870 176.259 175.510 -0.202 0.000 1.239 16 N CA 0.521 53.523 53.050 -0.080 0.000 0.909 16 N CB 1.257 39.688 38.487 -0.094 0.000 1.066 16 N HN 0.484 nan 8.380 nan 0.000 0.474 17 V N 2.606 122.376 119.914 -0.239 0.000 3.483 17 V HA 0.226 4.344 4.120 -0.003 0.000 0.301 17 V C 0.447 176.498 176.094 -0.072 0.000 1.389 17 V CA -0.448 61.682 62.300 -0.283 0.000 1.101 17 V CB -1.727 29.933 31.823 -0.273 0.000 0.971 17 V HN 0.693 nan 8.190 nan 0.000 0.434 18 Y N 1.722 121.899 120.300 -0.205 0.000 3.108 18 Y HA -0.266 4.282 4.550 -0.003 0.000 0.208 18 Y C 0.376 176.177 175.900 -0.165 0.000 1.245 18 Y CA 0.591 58.594 58.100 -0.161 0.000 1.171 18 Y CB -1.212 37.178 38.460 -0.116 0.000 1.331 18 Y HN 0.506 nan 8.280 nan 0.000 0.534 19 M N 2.906 122.334 119.600 -0.287 0.000 2.754 19 M HA 0.276 4.755 4.480 -0.003 0.000 0.327 19 M C -0.103 176.072 176.300 -0.208 0.000 1.288 19 M CA -0.180 54.954 55.300 -0.277 0.000 1.324 19 M CB 0.107 32.570 32.600 -0.229 0.000 1.169 19 M HN 0.169 nan 8.290 nan 0.000 0.494 20 L N 0.770 121.773 121.223 -0.367 0.000 2.453 20 L HA 0.199 4.537 4.340 -0.003 0.000 0.261 20 L C 1.213 178.055 176.870 -0.048 0.000 1.179 20 L CA -0.217 54.486 54.840 -0.229 0.000 0.813 20 L CB 0.982 42.605 42.059 -0.726 0.000 1.110 20 L HN 0.551 nan 8.230 nan 0.000 0.466 21 S N 0.086 115.839 115.700 0.088 0.000 2.629 21 S HA -0.063 4.405 4.470 -0.003 0.000 0.302 21 S C 1.404 176.098 174.600 0.156 0.000 1.244 21 S CA -0.033 58.240 58.200 0.123 0.000 1.098 21 S CB 0.293 63.563 63.200 0.117 0.000 0.858 21 S HN 0.788 nan 8.310 nan 0.000 0.502 22 T N 2.908 117.508 114.554 0.076 0.000 2.977 22 T HA -0.082 4.267 4.350 -0.003 0.000 0.271 22 T C 1.597 176.375 174.700 0.129 0.000 1.105 22 T CA 1.277 63.438 62.100 0.102 0.000 1.116 22 T CB -0.325 68.578 68.868 0.059 0.000 0.878 22 T HN 0.445 nan 8.240 nan 0.000 0.509 23 V N 0.961 120.933 119.914 0.098 0.000 2.323 23 V HA 0.021 4.140 4.120 -0.003 0.000 0.244 23 V C 2.395 178.495 176.094 0.010 0.000 1.041 23 V CA 1.210 63.545 62.300 0.058 0.000 1.025 23 V CB -0.516 31.329 31.823 0.038 0.000 0.656 23 V HN 0.384 nan 8.190 nan 0.000 0.451 24 L N -1.649 119.560 121.223 -0.025 0.000 2.446 24 L HA 0.129 4.468 4.340 -0.003 0.000 0.219 24 L C 0.003 176.568 176.870 -0.509 0.000 1.116 24 L CA 1.075 55.744 54.840 -0.285 0.000 0.844 24 L CB -0.422 41.383 42.059 -0.423 0.000 0.970 24 L HN 0.334 nan 8.230 nan 0.000 0.457 25 Y N -1.483 118.881 120.300 0.107 0.000 2.475 25 Y HA 0.337 4.886 4.550 -0.003 0.000 0.343 25 Y C -2.040 174.037 175.900 0.294 0.000 1.068 25 Y CA -1.537 56.698 58.100 0.226 0.000 1.307 25 Y CB 1.026 39.559 38.460 0.121 0.000 1.097 25 Y HN -0.098 nan 8.280 nan 0.000 0.530 26 P HA 0.079 nan 4.420 nan 0.000 0.244 26 P C 0.091 177.503 177.300 0.188 0.000 1.191 26 P CA 0.627 63.857 63.100 0.217 0.000 0.829 26 P CB 0.656 32.431 31.700 0.125 0.000 1.008 27 N N -0.434 118.333 118.700 0.112 0.000 3.025 27 N HA 0.122 4.860 4.740 -0.003 0.000 0.315 27 N C -0.710 174.621 175.510 -0.298 0.000 1.511 27 N CA -0.081 52.918 53.050 -0.086 0.000 1.097 27 N CB -0.504 37.878 38.487 -0.175 0.000 1.395 27 N HN 0.210 nan 8.380 nan 0.000 0.511 28 W N -0.812 120.519 121.300 0.051 0.000 2.499 28 W HA 0.299 4.957 4.660 -0.003 0.000 0.362 28 W C 1.234 177.775 176.519 0.036 0.000 0.945 28 W CA -0.717 56.651 57.345 0.037 0.000 1.721 28 W CB 0.368 29.845 29.460 0.029 0.000 1.156 28 W HN 0.270 nan 8.180 nan 0.000 0.547 29 G N 1.582 110.505 108.800 0.205 0.000 2.341 29 G HA2 -0.423 3.536 3.960 -0.003 0.000 0.292 29 G HA3 -0.423 3.536 3.960 -0.003 0.000 0.292 29 G C 0.896 175.883 174.900 0.146 0.000 1.021 29 G CA 0.864 46.070 45.100 0.177 0.000 0.905 29 G HN 0.310 nan 8.290 nan 0.000 0.508 30 Q N -1.472 118.369 119.800 0.068 0.000 2.135 30 Q HA -0.110 4.228 4.340 -0.003 0.000 0.204 30 Q C 2.122 178.055 176.000 -0.112 0.000 0.981 30 Q CA 2.227 57.979 55.803 -0.085 0.000 0.856 30 Q CB -0.240 28.339 28.738 -0.265 0.000 0.902 30 Q HN 0.797 nan 8.270 nan 0.000 0.425 31 Y N 0.374 120.710 120.300 0.058 0.000 2.130 31 Y HA -0.122 4.426 4.550 -0.002 0.000 0.287 31 Y C 1.996 177.923 175.900 0.046 0.000 1.124 31 Y CA 1.128 59.252 58.100 0.039 0.000 1.118 31 Y CB -0.193 38.291 38.460 0.040 0.000 0.994 31 Y HN -0.023 nan 8.280 nan 0.000 0.497 32 K N -0.045 120.494 120.400 0.232 0.000 2.113 32 K HA -0.206 4.113 4.320 -0.003 0.000 0.208 32 K C 2.164 178.843 176.600 0.131 0.000 1.047 32 K CA 1.576 57.960 56.287 0.161 0.000 0.928 32 K CB -0.221 32.367 32.500 0.147 0.000 0.716 32 K HN 0.282 nan 8.250 nan 0.000 0.446 33 R N 0.145 120.716 120.500 0.120 0.000 2.090 33 R HA -0.001 4.337 4.340 -0.003 0.000 0.228 33 R C 2.386 178.733 176.300 0.078 0.000 1.110 33 R CA 0.902 57.066 56.100 0.106 0.000 0.973 33 R CB -0.218 30.148 30.300 0.110 0.000 0.869 33 R HN 0.173 nan 8.270 nan 0.000 0.440 34 A N 1.543 124.389 122.820 0.044 0.000 1.940 34 A HA -0.209 4.110 4.320 -0.003 0.000 0.219 34 A C 1.448 179.056 177.584 0.041 0.000 1.176 34 A CA 1.831 53.873 52.037 0.008 0.000 0.631 34 A CB -0.324 18.662 19.000 -0.024 0.000 0.814 34 A HN 0.163 nan 8.150 nan 0.000 0.446 35 D N -0.023 120.419 120.400 0.070 0.000 2.097 35 D HA -0.088 4.551 4.640 -0.003 0.000 0.197 35 D C 1.939 178.283 176.300 0.073 0.000 0.984 35 D CA 0.901 54.941 54.000 0.067 0.000 0.826 35 D CB -0.436 40.409 40.800 0.076 0.000 0.973 35 D HN 0.418 nan 8.370 nan 0.000 0.460 36 L N 0.635 121.914 121.223 0.094 0.000 2.081 36 L HA -0.189 4.149 4.340 -0.003 0.000 0.212 36 L C 2.455 179.392 176.870 0.112 0.000 1.080 36 L CA 0.785 55.692 54.840 0.111 0.000 0.754 36 L CB -0.257 41.880 42.059 0.130 0.000 0.893 36 L HN 0.085 nan 8.230 nan 0.000 0.433 37 I N -0.666 119.971 120.570 0.112 0.000 2.202 37 I HA -0.185 3.983 4.170 -0.003 0.000 0.242 37 I C 2.596 178.729 176.117 0.026 0.000 1.091 37 I CA 1.355 62.723 61.300 0.114 0.000 1.368 37 I CB -0.917 37.177 38.000 0.156 0.000 1.058 37 I HN 0.287 nan 8.210 nan 0.000 0.410 38 G N 0.161 108.984 108.800 0.039 0.000 2.462 38 G HA2 -0.246 3.713 3.960 -0.003 0.000 0.220 38 G HA3 -0.246 3.713 3.960 -0.003 0.000 0.220 38 G C 1.541 176.450 174.900 0.015 0.000 1.121 38 G CA 0.525 45.643 45.100 0.031 0.000 0.758 38 G HN 0.459 nan 8.290 nan 0.000 0.559 39 Q N 0.226 120.040 119.800 0.024 0.000 2.376 39 Q HA 0.136 4.475 4.340 -0.003 0.000 0.206 39 Q C 1.805 177.816 176.000 0.018 0.000 0.921 39 Q CA 0.225 56.045 55.803 0.029 0.000 0.911 39 Q CB 0.310 29.081 28.738 0.053 0.000 1.032 39 Q HN 0.507 nan 8.270 nan 0.000 0.510 40 S N -0.404 115.292 115.700 -0.007 0.000 2.572 40 S HA 0.013 4.482 4.470 -0.003 0.000 0.262 40 S C 0.996 175.567 174.600 -0.049 0.000 1.375 40 S CA 0.056 58.250 58.200 -0.009 0.000 0.996 40 S CB 1.084 64.239 63.200 -0.074 0.000 0.892 40 S HN 0.101 nan 8.310 nan 0.000 0.562 41 S N 0.777 116.493 115.700 0.026 0.000 2.421 41 S HA 0.017 4.485 4.470 -0.003 0.000 0.224 41 S C 1.582 176.201 174.600 0.030 0.000 1.035 41 S CA 0.847 59.068 58.200 0.035 0.000 0.953 41 S CB -0.765 62.480 63.200 0.075 0.000 0.810 41 S HN 0.904 nan 8.310 nan 0.000 0.497 42 Y N 1.144 121.467 120.300 0.038 0.000 2.315 42 Y HA 0.027 4.575 4.550 -0.002 0.000 0.288 42 Y C 1.910 177.834 175.900 0.040 0.000 1.154 42 Y CA 0.605 58.717 58.100 0.019 0.000 1.229 42 Y CB -0.472 37.975 38.460 -0.021 0.000 0.980 42 Y HN 0.191 nan 8.280 nan 0.000 0.540 43 I N 0.924 121.170 120.570 -0.539 0.000 2.928 43 I HA -0.011 4.158 4.170 -0.003 0.000 0.266 43 I C 0.513 176.651 176.117 0.035 0.000 1.234 43 I CA 0.182 61.291 61.300 -0.320 0.000 1.483 43 I CB -0.462 37.308 38.000 -0.383 0.000 1.097 43 I HN 0.096 nan 8.210 nan 0.000 0.455 44 K N 1.381 121.799 120.400 0.030 0.000 2.126 44 K HA 0.220 4.539 4.320 -0.003 0.000 0.257 44 K C 0.260 176.923 176.600 0.105 0.000 1.007 44 K CA -0.344 55.990 56.287 0.080 0.000 0.928 44 K CB 0.331 32.845 32.500 0.024 0.000 1.013 44 K HN 0.048 nan 8.250 nan 0.000 0.473 45 N N 1.266 120.013 118.700 0.077 0.000 2.776 45 N HA -0.170 4.569 4.740 -0.003 0.000 0.249 45 N C -1.016 174.565 175.510 0.118 0.000 1.111 45 N CA 0.691 53.779 53.050 0.063 0.000 0.711 45 N CB -1.365 37.149 38.487 0.045 0.000 1.065 45 N HN 0.654 nan 8.380 nan 0.000 0.556 46 N N 0.138 118.977 118.700 0.232 0.000 2.741 46 N HA 0.329 5.068 4.740 -0.003 0.000 0.310 46 N C 0.621 176.324 175.510 0.322 0.000 1.295 46 N CA -0.415 52.771 53.050 0.227 0.000 0.893 46 N CB 0.929 39.514 38.487 0.165 0.000 1.247 46 N HN -0.098 nan 8.380 nan 0.000 0.596 47 D N -0.342 120.188 120.400 0.216 0.000 2.470 47 D HA 0.190 4.829 4.640 -0.003 0.000 0.238 47 D C -0.185 176.240 176.300 0.209 0.000 1.054 47 D CA 0.762 54.911 54.000 0.248 0.000 0.896 47 D CB 1.229 42.070 40.800 0.069 0.000 1.118 47 D HN 0.084 nan 8.370 nan 0.000 0.497 48 V N 1.062 120.984 119.914 0.013 0.000 2.851 48 V HA 0.357 4.476 4.120 -0.003 0.000 0.307 48 V C -0.670 175.257 176.094 -0.279 0.000 1.129 48 V CA -0.848 61.383 62.300 -0.115 0.000 0.932 48 V CB 3.103 34.840 31.823 -0.144 0.000 1.024 48 V HN -0.281 nan 8.190 nan 0.000 0.426 49 V N 5.152 124.815 119.914 -0.419 0.000 2.540 49 V HA 0.559 4.678 4.120 -0.003 0.000 0.302 49 V C -0.390 175.412 176.094 -0.487 0.000 1.035 49 V CA -0.457 61.522 62.300 -0.536 0.000 0.873 49 V CB 1.994 33.335 31.823 -0.804 0.000 0.992 49 V HN 0.692 nan 8.190 nan 0.000 0.428 50 I N 4.843 125.159 120.570 -0.424 0.000 2.336 50 I HA 0.462 4.631 4.170 -0.003 0.000 0.292 50 I C -0.770 175.118 176.117 -0.382 0.000 0.991 50 I CA -0.163 60.971 61.300 -0.277 0.000 1.227 50 I CB 1.223 39.163 38.000 -0.101 0.000 1.366 50 I HN 0.392 nan 8.210 nan 0.000 0.466 51 F N 4.389 124.335 119.950 -0.008 0.000 2.483 51 F HA 0.505 5.030 4.527 -0.003 0.000 0.329 51 F C 0.457 176.214 175.800 -0.072 0.000 1.064 51 F CA -0.536 57.438 58.000 -0.042 0.000 0.986 51 F CB 1.155 40.117 39.000 -0.064 0.000 1.218 51 F HN 0.403 nan 8.300 nan 0.000 0.484 52 N N -0.123 118.621 118.700 0.074 0.000 2.571 52 N HA 0.211 4.949 4.740 -0.003 0.000 0.273 52 N C -0.853 174.456 175.510 -0.335 0.000 1.340 52 N CA -0.705 52.260 53.050 -0.142 0.000 0.789 52 N CB 1.769 40.105 38.487 -0.253 0.000 1.514 52 N HN 0.599 nan 8.380 nan 0.000 0.499 53 E N -0.316 119.534 120.200 -0.584 0.000 2.325 53 E HA -0.243 4.105 4.350 -0.003 0.000 0.232 53 E C -0.612 175.462 176.600 -0.878 0.000 1.276 53 E CA 0.379 56.170 56.400 -1.015 0.000 0.717 53 E CB -0.994 28.449 29.700 -0.428 0.000 1.192 53 E HN 0.526 nan 8.360 nan 0.000 0.380 54 A N 0.297 122.722 122.820 -0.660 0.000 3.126 54 A HA 0.351 4.670 4.320 -0.003 0.000 0.268 54 A C 0.577 177.981 177.584 -0.301 0.000 1.605 54 A CA -0.316 51.485 52.037 -0.393 0.000 1.305 54 A CB -0.404 18.445 19.000 -0.253 0.000 1.160 54 A HN 0.225 nan 8.150 nan 0.000 0.609 55 F N 0.073 119.981 119.950 -0.069 0.000 2.179 55 F HA 0.040 4.566 4.527 -0.003 0.000 0.292 55 F C 1.172 176.943 175.800 -0.049 0.000 1.089 55 F CA 0.334 58.309 58.000 -0.042 0.000 1.295 55 F CB -0.485 38.484 39.000 -0.051 0.000 1.041 55 F HN 0.485 nan 8.300 nan 0.000 0.487 56 D N 0.681 121.136 120.400 0.092 0.000 2.434 56 D HA -0.028 4.610 4.640 -0.003 0.000 0.252 56 D C 1.110 177.414 176.300 0.007 0.000 1.185 56 D CA 0.167 54.180 54.000 0.022 0.000 0.886 56 D CB 0.424 41.176 40.800 -0.081 0.000 1.148 56 D HN -0.042 nan 8.370 nan 0.000 0.483 57 N N 3.214 121.940 118.700 0.043 0.000 2.104 57 N HA -0.132 4.607 4.740 -0.003 0.000 0.190 57 N C 1.794 177.333 175.510 0.050 0.000 1.024 57 N CA 1.253 54.331 53.050 0.048 0.000 0.853 57 N CB -0.623 37.900 38.487 0.060 0.000 1.008 57 N HN 0.588 nan 8.380 nan 0.000 0.424 58 G N 0.810 109.661 108.800 0.086 0.000 2.524 58 G HA2 -0.123 3.835 3.960 -0.003 0.000 0.215 58 G HA3 -0.123 3.835 3.960 -0.003 0.000 0.215 58 G C 1.669 176.667 174.900 0.163 0.000 1.239 58 G CA 1.576 46.796 45.100 0.200 0.000 0.798 58 G HN 0.455 nan 8.290 nan 0.000 0.557 59 A N 0.302 123.069 122.820 -0.087 0.000 1.940 59 A HA -0.045 4.273 4.320 -0.003 0.000 0.219 59 A C 2.648 180.160 177.584 -0.121 0.000 1.176 59 A CA 2.342 54.264 52.037 -0.191 0.000 0.631 59 A CB -0.835 17.883 19.000 -0.469 0.000 0.814 59 A HN 0.338 nan 8.150 nan 0.000 0.446 60 S N -0.518 115.113 115.700 -0.115 0.000 2.378 60 S HA -0.276 4.193 4.470 -0.003 0.000 0.229 60 S C 1.841 176.381 174.600 -0.100 0.000 1.052 60 S CA 2.071 60.198 58.200 -0.122 0.000 1.084 60 S CB -0.448 62.715 63.200 -0.063 0.000 0.950 60 S HN 0.806 nan 8.310 nan 0.000 0.440 61 D N 0.330 120.711 120.400 -0.032 0.000 2.097 61 D HA -0.108 4.530 4.640 -0.003 0.000 0.197 61 D C 2.000 178.293 176.300 -0.012 0.000 0.984 61 D CA 1.324 55.316 54.000 -0.014 0.000 0.826 61 D CB -0.198 40.614 40.800 0.019 0.000 0.973 61 D HN 0.098 nan 8.370 nan 0.000 0.460 62 K N -0.081 120.334 120.400 0.025 0.000 2.059 62 K HA -0.169 4.150 4.320 -0.003 0.000 0.212 62 K C 1.975 178.567 176.600 -0.014 0.000 1.050 62 K CA 1.164 57.477 56.287 0.043 0.000 0.927 62 K CB -0.868 31.714 32.500 0.137 0.000 0.714 62 K HN 0.255 nan 8.250 nan 0.000 0.447 63 L N 0.485 121.658 121.223 -0.082 0.000 1.961 63 L HA -0.040 4.299 4.340 -0.003 0.000 0.209 63 L C 2.017 178.796 176.870 -0.152 0.000 1.075 63 L CA 1.673 56.412 54.840 -0.169 0.000 0.749 63 L CB -0.868 40.975 42.059 -0.360 0.000 0.890 63 L HN 0.284 nan 8.230 nan 0.000 0.433 64 L N -0.607 120.511 121.223 -0.175 0.000 2.137 64 L HA -0.290 4.048 4.340 -0.003 0.000 0.213 64 L C 2.727 179.595 176.870 -0.004 0.000 1.085 64 L CA 1.584 56.384 54.840 -0.067 0.000 0.760 64 L CB -0.904 41.123 42.059 -0.053 0.000 0.893 64 L HN 0.488 nan 8.230 nan 0.000 0.434 65 S N 0.068 115.759 115.700 -0.014 0.000 2.345 65 S HA -0.152 4.316 4.470 -0.003 0.000 0.220 65 S C 1.797 176.407 174.600 0.018 0.000 1.031 65 S CA 1.502 59.703 58.200 0.002 0.000 0.996 65 S CB -0.163 63.036 63.200 -0.002 0.000 0.882 65 S HN 0.454 nan 8.310 nan 0.000 0.445 66 N N 1.536 120.247 118.700 0.018 0.000 2.060 66 N HA -0.120 4.619 4.740 -0.003 0.000 0.195 66 N C 1.577 177.124 175.510 0.062 0.000 1.028 66 N CA 1.806 54.875 53.050 0.032 0.000 0.861 66 N CB -0.948 37.557 38.487 0.029 0.000 1.029 66 N HN 0.555 nan 8.380 nan 0.000 0.428 67 V N -1.506 118.470 119.914 0.103 0.000 3.563 67 V HA 0.220 4.338 4.120 -0.003 0.000 0.299 67 V C 1.695 177.916 176.094 0.211 0.000 1.290 67 V CA 0.389 62.810 62.300 0.203 0.000 1.201 67 V CB -0.536 31.471 31.823 0.307 0.000 1.045 67 V HN 0.083 nan 8.190 nan 0.000 0.425 68 K N 0.461 120.925 120.400 0.107 0.000 2.155 68 K HA -0.076 4.243 4.320 -0.003 0.000 0.203 68 K C 2.229 178.850 176.600 0.035 0.000 1.052 68 K CA 0.750 57.081 56.287 0.072 0.000 0.948 68 K CB -0.021 32.491 32.500 0.020 0.000 0.728 68 K HN 0.308 nan 8.250 nan 0.000 0.448 69 K N 1.378 121.785 120.400 0.011 0.000 2.057 69 K HA -0.178 4.140 4.320 -0.003 0.000 0.207 69 K C 1.771 178.324 176.600 -0.078 0.000 1.049 69 K CA 1.666 57.934 56.287 -0.032 0.000 0.931 69 K CB 0.057 32.537 32.500 -0.033 0.000 0.714 69 K HN 0.320 nan 8.250 nan 0.000 0.440 70 E N -1.429 118.695 120.200 -0.128 0.000 2.140 70 E HA -0.070 4.278 4.350 -0.003 0.000 0.191 70 E C -0.264 176.039 176.600 -0.496 0.000 0.973 70 E CA 0.314 56.496 56.400 -0.363 0.000 0.829 70 E CB 0.248 29.625 29.700 -0.537 0.000 0.781 70 E HN 0.168 nan 8.360 nan 0.000 0.466 71 Y N -0.057 120.272 120.300 0.048 0.000 2.960 71 Y HA 0.312 4.860 4.550 -0.002 0.000 0.343 71 Y C -2.112 173.850 175.900 0.104 0.000 1.106 71 Y CA -2.536 55.618 58.100 0.090 0.000 1.221 71 Y CB 1.179 39.692 38.460 0.089 0.000 1.232 71 Y HN 0.129 nan 8.280 nan 0.000 0.577 72 P HA -0.144 nan 4.420 nan 0.000 0.217 72 P C -0.496 176.758 177.300 -0.077 0.000 1.150 72 P CA 1.437 64.531 63.100 -0.010 0.000 0.832 72 P CB 0.132 31.725 31.700 -0.178 0.000 0.787 73 Y N 0.315 120.647 120.300 0.052 0.000 2.452 73 Y HA 0.289 4.837 4.550 -0.003 0.000 0.348 73 Y C 1.098 177.020 175.900 0.036 0.000 0.985 73 Y CA -0.337 57.783 58.100 0.033 0.000 1.214 73 Y CB 0.180 38.663 38.460 0.038 0.000 1.136 73 Y HN -0.023 nan 8.280 nan 0.000 0.523 74 Q N 1.128 120.983 119.800 0.092 0.000 2.552 74 Q HA 0.600 4.938 4.340 -0.003 0.000 0.289 74 Q C -0.533 175.446 176.000 -0.036 0.000 1.097 74 Q CA -1.240 54.593 55.803 0.051 0.000 0.812 74 Q CB 2.435 31.194 28.738 0.034 0.000 1.460 74 Q HN 0.676 nan 8.270 nan 0.000 0.452 75 T N -2.574 111.938 114.554 -0.070 0.000 2.940 75 T HA 0.674 5.022 4.350 -0.003 0.000 0.288 75 T C -2.523 171.977 174.700 -0.333 0.000 1.045 75 T CA -2.030 59.906 62.100 -0.274 0.000 1.018 75 T CB 1.293 70.056 68.868 -0.176 0.000 1.151 75 T HN 0.185 nan 8.240 nan 0.000 0.529 76 P HA 0.334 nan 4.420 nan 0.000 0.275 76 P C -0.672 176.663 177.300 0.058 0.000 1.270 76 P CA -0.698 62.191 63.100 -0.351 0.000 0.791 76 P CB 0.233 31.584 31.700 -0.582 0.000 1.089 77 V N 1.474 121.502 119.914 0.190 0.000 2.488 77 V HA 0.045 4.164 4.120 -0.003 0.000 0.277 77 V C 0.618 176.972 176.094 0.434 0.000 1.046 77 V CA -0.510 61.954 62.300 0.273 0.000 0.986 77 V CB 0.435 32.349 31.823 0.151 0.000 0.989 77 V HN 0.384 nan 8.190 nan 0.000 0.475 78 L N 5.949 127.404 121.223 0.387 0.000 2.615 78 L HA 0.357 4.696 4.340 -0.003 0.000 0.284 78 L C 1.261 178.210 176.870 0.132 0.000 1.237 78 L CA 1.647 56.599 54.840 0.186 0.000 0.905 78 L CB -0.174 41.906 42.059 0.036 0.000 1.149 78 L HN 1.024 nan 8.230 nan 0.000 0.499 79 G N 3.415 112.251 108.800 0.060 0.000 2.187 79 G HA2 -0.393 3.565 3.960 -0.003 0.000 0.261 79 G HA3 -0.393 3.565 3.960 -0.003 0.000 0.261 79 G C 1.193 176.213 174.900 0.199 0.000 1.000 79 G CA 0.907 46.085 45.100 0.130 0.000 0.718 79 G HN 0.914 nan 8.290 nan 0.000 0.519 80 R N 0.239 120.911 120.500 0.285 0.000 2.075 80 R HA 0.336 4.674 4.340 -0.003 0.000 0.220 80 R C 1.532 178.006 176.300 0.290 0.000 1.118 80 R CA 1.698 57.940 56.100 0.237 0.000 0.986 80 R CB 0.048 30.474 30.300 0.209 0.000 0.884 80 R HN 0.875 nan 8.270 nan 0.000 0.439 81 S N -1.920 114.005 115.700 0.376 0.000 2.625 81 S HA 0.151 4.619 4.470 -0.003 0.000 0.271 81 S C -0.260 174.499 174.600 0.266 0.000 1.161 81 S CA -0.963 57.431 58.200 0.324 0.000 0.820 81 S CB 1.764 65.086 63.200 0.202 0.000 1.137 81 S HN 0.253 nan 8.310 nan 0.000 0.470 82 Q N 0.721 120.553 119.800 0.053 0.000 2.360 82 Q HA 0.239 4.577 4.340 -0.003 0.000 0.202 82 Q C -0.121 175.964 176.000 0.142 0.000 0.915 82 Q CA 0.079 55.843 55.803 -0.064 0.000 0.943 82 Q CB 0.242 28.802 28.738 -0.296 0.000 1.064 82 Q HN 0.657 nan 8.270 nan 0.000 0.511 83 S N -0.068 115.720 115.700 0.146 0.000 2.562 83 S HA 0.518 4.986 4.470 -0.003 0.000 0.275 83 S C 1.011 175.608 174.600 -0.005 0.000 1.281 83 S CA -0.016 58.226 58.200 0.069 0.000 1.045 83 S CB 1.454 64.673 63.200 0.031 0.000 0.962 83 S HN 0.497 nan 8.310 nan 0.000 0.503 84 G N 0.901 109.666 108.800 -0.059 0.000 2.175 84 G HA2 -0.220 3.739 3.960 -0.003 0.000 0.244 84 G HA3 -0.220 3.739 3.960 -0.003 0.000 0.244 84 G C -0.394 174.322 174.900 -0.307 0.000 0.982 84 G CA -0.495 44.477 45.100 -0.213 0.000 0.641 84 G HN 0.634 nan 8.290 nan 0.000 0.527 85 W N 0.626 121.924 121.300 -0.003 0.000 2.520 85 W HA 0.644 5.303 4.660 -0.002 0.000 0.323 85 W C 0.723 177.251 176.519 0.015 0.000 1.062 85 W CA -0.724 56.624 57.345 0.005 0.000 1.215 85 W CB 1.177 30.621 29.460 -0.027 0.000 1.340 85 W HN -0.086 nan 8.180 nan 0.000 0.516 86 D N 1.187 121.768 120.400 0.301 0.000 2.264 86 D HA -0.073 4.565 4.640 -0.003 0.000 0.208 86 D C 0.187 176.594 176.300 0.179 0.000 0.966 86 D CA 1.444 55.566 54.000 0.204 0.000 0.864 86 D CB 0.353 41.275 40.800 0.204 0.000 0.933 86 D HN 0.222 nan 8.370 nan 0.000 0.499 87 K N -1.302 119.217 120.400 0.199 0.000 2.572 87 K HA 0.265 4.583 4.320 -0.003 0.000 0.263 87 K C -1.679 174.921 176.600 -0.001 0.000 0.932 87 K CA -0.425 55.922 56.287 0.101 0.000 0.838 87 K CB 1.963 34.539 32.500 0.128 0.000 1.366 87 K HN -0.290 nan 8.250 nan 0.000 0.425 88 T N 2.993 117.489 114.554 -0.096 0.000 2.963 88 T HA 0.247 4.596 4.350 -0.003 0.000 0.328 88 T C -1.074 173.489 174.700 -0.229 0.000 1.048 88 T CA -0.813 61.135 62.100 -0.253 0.000 1.033 88 T CB 0.639 69.287 68.868 -0.366 0.000 1.010 88 T HN 0.572 nan 8.240 nan 0.000 0.469 89 E N 1.912 121.948 120.200 -0.272 0.000 2.316 89 E HA 0.809 5.158 4.350 -0.003 0.000 0.258 89 E C 0.409 176.657 176.600 -0.587 0.000 0.952 89 E CA -1.360 54.864 56.400 -0.293 0.000 0.818 89 E CB 1.722 31.347 29.700 -0.125 0.000 1.260 89 E HN 0.718 nan 8.360 nan 0.000 0.416 90 G N 0.354 108.843 108.800 -0.519 0.000 2.660 90 G HA2 -0.244 3.715 3.960 -0.003 0.000 0.215 90 G HA3 -0.244 3.715 3.960 -0.003 0.000 0.215 90 G C -0.295 174.467 174.900 -0.231 0.000 1.345 90 G CA -0.207 44.566 45.100 -0.545 0.000 0.877 90 G HN 0.458 nan 8.290 nan 0.000 0.549 91 S N 0.499 116.118 115.700 -0.135 0.000 3.811 91 S HA 0.284 4.753 4.470 -0.003 0.000 0.205 91 S C 0.231 174.801 174.600 -0.049 0.000 1.445 91 S CA 0.092 58.261 58.200 -0.052 0.000 1.097 91 S CB -0.438 62.753 63.200 -0.015 0.000 1.350 91 S HN 0.741 nan 8.310 nan 0.000 0.471 92 Y N 2.443 122.641 120.300 -0.169 0.000 2.721 92 Y HA 0.181 4.730 4.550 -0.003 0.000 0.329 92 Y C 0.459 176.305 175.900 -0.090 0.000 1.211 92 Y CA 0.391 58.401 58.100 -0.149 0.000 1.512 92 Y CB 0.315 38.669 38.460 -0.177 0.000 1.249 92 Y HN 0.272 nan 8.280 nan 0.000 0.549 93 S N 3.482 118.787 115.700 -0.659 0.000 2.513 93 S HA 0.368 4.837 4.470 -0.003 0.000 0.299 93 S C 0.371 174.581 174.600 -0.650 0.000 1.087 93 S CA -0.528 57.402 58.200 -0.450 0.000 1.012 93 S CB 1.640 64.689 63.200 -0.252 0.000 1.044 93 S HN 0.832 nan 8.310 nan 0.000 0.485 94 S N 1.777 117.324 115.700 -0.256 0.000 2.446 94 S HA -0.024 4.444 4.470 -0.003 0.000 0.225 94 S C 1.693 176.226 174.600 -0.112 0.000 1.016 94 S CA 1.172 59.296 58.200 -0.127 0.000 0.943 94 S CB -0.121 63.117 63.200 0.063 0.000 0.786 94 S HN 0.943 nan 8.310 nan 0.000 0.508 95 T N 0.804 115.295 114.554 -0.105 0.000 3.272 95 T HA 0.290 4.638 4.350 -0.003 0.000 0.250 95 T C 0.373 175.018 174.700 -0.092 0.000 1.082 95 T CA -0.344 61.711 62.100 -0.075 0.000 0.968 95 T CB -0.796 68.040 68.868 -0.053 0.000 1.015 95 T HN 0.139 nan 8.240 nan 0.000 0.563 96 V N -1.997 117.842 119.914 -0.126 0.000 2.966 96 V HA 0.906 5.024 4.120 -0.003 0.000 0.317 96 V C 1.685 177.713 176.094 -0.110 0.000 1.070 96 V CA -0.714 61.513 62.300 -0.123 0.000 1.008 96 V CB 0.622 32.358 31.823 -0.146 0.000 1.070 96 V HN 0.173 nan 8.190 nan 0.000 0.457 97 A N 1.003 123.755 122.820 -0.113 0.000 1.841 97 A HA 0.058 4.376 4.320 -0.003 0.000 0.214 97 A C 1.157 178.678 177.584 -0.105 0.000 1.195 97 A CA 1.838 53.809 52.037 -0.110 0.000 0.611 97 A CB -0.430 18.488 19.000 -0.137 0.000 0.835 97 A HN 1.002 nan 8.150 nan 0.000 0.443 98 E N -0.818 119.301 120.200 -0.135 0.000 2.339 98 E HA 0.451 4.800 4.350 -0.003 0.000 0.262 98 E C -1.030 175.537 176.600 -0.055 0.000 0.934 98 E CA -0.383 55.939 56.400 -0.129 0.000 0.802 98 E CB 1.304 30.813 29.700 -0.319 0.000 1.275 98 E HN 0.481 nan 8.360 nan 0.000 0.427 99 D N -0.454 119.990 120.400 0.073 0.000 2.469 99 D HA 0.313 4.951 4.640 -0.003 0.000 0.278 99 D C 1.022 177.480 176.300 0.264 0.000 1.231 99 D CA -0.338 53.747 54.000 0.142 0.000 1.075 99 D CB 0.119 41.033 40.800 0.190 0.000 1.121 99 D HN 0.460 nan 8.370 nan 0.000 0.571 100 G N -2.397 106.544 108.800 0.234 0.000 2.623 100 G HA2 0.281 4.239 3.960 -0.003 0.000 0.214 100 G HA3 0.281 4.239 3.960 -0.003 0.000 0.214 100 G C 1.214 176.326 174.900 0.353 0.000 1.138 100 G CA 0.046 45.306 45.100 0.266 0.000 0.794 100 G HN 1.105 nan 8.290 nan 0.000 0.535 101 G N -1.084 107.864 108.800 0.247 0.000 2.225 101 G HA2 -0.197 3.762 3.960 -0.003 0.000 0.267 101 G HA3 -0.197 3.762 3.960 -0.003 0.000 0.267 101 G C 0.021 174.867 174.900 -0.090 0.000 1.024 101 G CA 0.408 45.400 45.100 -0.180 0.000 0.784 101 G HN 0.802 nan 8.290 nan 0.000 0.507 102 V N -0.186 119.776 119.914 0.080 0.000 2.495 102 V HA 0.916 5.035 4.120 -0.003 0.000 0.298 102 V C 0.362 176.568 176.094 0.186 0.000 1.031 102 V CA -0.048 62.329 62.300 0.129 0.000 0.871 102 V CB 1.681 33.598 31.823 0.157 0.000 0.988 102 V HN 1.421 nan 8.190 nan 0.000 0.432 103 A N 5.211 128.157 122.820 0.211 0.000 2.594 103 A HA 0.912 5.231 4.320 -0.003 0.000 0.295 103 A C -1.382 176.334 177.584 0.221 0.000 1.071 103 A CA -0.509 51.671 52.037 0.237 0.000 0.685 103 A CB 1.530 20.651 19.000 0.202 0.000 1.285 103 A HN 0.698 nan 8.150 nan 0.000 0.405 104 I N 1.879 122.553 120.570 0.173 0.000 2.406 104 I HA 0.525 4.693 4.170 -0.003 0.000 0.290 104 I C 0.031 176.198 176.117 0.084 0.000 0.999 104 I CA -0.972 60.384 61.300 0.092 0.000 1.124 104 I CB 1.898 39.945 38.000 0.079 0.000 1.289 104 I HN 0.638 nan 8.210 nan 0.000 0.441 105 V N 2.467 122.406 119.914 0.041 0.000 3.093 105 V HA 0.881 4.999 4.120 -0.003 0.000 0.320 105 V C -0.297 175.830 176.094 0.054 0.000 1.093 105 V CA -0.407 61.939 62.300 0.077 0.000 1.016 105 V CB 1.901 33.793 31.823 0.116 0.000 1.096 105 V HN 0.769 nan 8.190 nan 0.000 0.452 106 S N 0.128 115.955 115.700 0.210 0.000 2.548 106 S HA 0.397 4.865 4.470 -0.003 0.000 0.278 106 S C 0.154 174.991 174.600 0.395 0.000 1.150 106 S CA -0.172 58.186 58.200 0.263 0.000 0.907 106 S CB 1.972 65.258 63.200 0.142 0.000 1.108 106 S HN 1.073 nan 8.310 nan 0.000 0.459 107 K N 2.489 123.139 120.400 0.417 0.000 2.097 107 K HA 0.087 4.405 4.320 -0.003 0.000 0.205 107 K C -0.252 176.306 176.600 -0.071 0.000 1.050 107 K CA 1.409 57.792 56.287 0.161 0.000 0.938 107 K CB -0.090 32.466 32.500 0.094 0.000 0.718 107 K HN 0.660 nan 8.250 nan 0.000 0.442 108 Y N 0.097 120.298 120.300 -0.164 0.000 2.534 108 Y HA 0.338 4.886 4.550 -0.002 0.000 0.329 108 Y C -2.131 173.283 175.900 -0.811 0.000 1.154 108 Y CA -3.400 54.455 58.100 -0.408 0.000 1.192 108 Y CB 0.873 39.193 38.460 -0.234 0.000 1.275 108 Y HN -0.084 nan 8.280 nan 0.000 0.491 109 P HA 0.053 nan 4.420 nan 0.000 0.267 109 P C -0.751 176.388 177.300 -0.269 0.000 1.205 109 P CA 0.485 63.010 63.100 -0.958 0.000 0.765 109 P CB 0.359 31.836 31.700 -0.370 0.000 0.828 110 I N 4.194 124.756 120.570 -0.014 0.000 2.297 110 I HA 0.149 4.318 4.170 -0.003 0.000 0.291 110 I C 1.413 177.557 176.117 0.045 0.000 1.033 110 I CA -0.129 61.183 61.300 0.021 0.000 1.253 110 I CB 0.898 38.946 38.000 0.081 0.000 1.396 110 I HN 0.298 nan 8.210 nan 0.000 0.476 111 K N 4.106 124.513 120.400 0.011 0.000 2.361 111 K HA 0.101 4.419 4.320 -0.003 0.000 0.196 111 K C 0.372 177.021 176.600 0.082 0.000 1.039 111 K CA 0.612 56.926 56.287 0.045 0.000 1.001 111 K CB 0.417 32.934 32.500 0.028 0.000 0.795 111 K HN 0.545 nan 8.250 nan 0.000 0.495 112 E N 1.217 121.471 120.200 0.090 0.000 2.321 112 E HA 0.119 4.467 4.350 -0.003 0.000 0.281 112 E C -1.796 174.911 176.600 0.178 0.000 0.910 112 E CA -0.720 55.781 56.400 0.168 0.000 0.770 112 E CB 1.312 31.169 29.700 0.263 0.000 1.225 112 E HN -0.050 nan 8.360 nan 0.000 0.417 113 K N 4.985 125.531 120.400 0.243 0.000 2.426 113 K HA 0.592 4.911 4.320 -0.003 0.000 0.254 113 K C -0.704 176.204 176.600 0.514 0.000 0.936 113 K CA -0.758 55.733 56.287 0.340 0.000 0.801 113 K CB 1.581 34.224 32.500 0.239 0.000 1.139 113 K HN 0.354 nan 8.250 nan 0.000 0.424 114 I N 3.023 123.923 120.570 0.550 0.000 2.533 114 I HA 0.162 4.330 4.170 -0.003 0.000 0.290 114 I C -0.395 175.692 176.117 -0.050 0.000 1.056 114 I CA -0.974 60.533 61.300 0.344 0.000 1.057 114 I CB 2.447 40.702 38.000 0.425 0.000 1.240 114 I HN 0.738 nan 8.210 nan 0.000 0.423 115 Q N 5.282 124.765 119.800 -0.528 0.000 2.248 115 Q HA 0.550 4.888 4.340 -0.003 0.000 0.263 115 Q C -1.136 174.445 176.000 -0.699 0.000 1.007 115 Q CA -0.721 54.539 55.803 -0.905 0.000 0.877 115 Q CB 2.809 30.559 28.738 -1.647 0.000 1.315 115 Q HN 0.571 nan 8.270 nan 0.000 0.454 116 H N 0.889 119.362 119.070 -0.995 0.000 3.017 116 H HA 0.337 4.892 4.556 -0.003 0.000 0.340 116 H C -1.895 172.916 175.328 -0.861 0.000 1.014 116 H CA -0.478 54.977 56.048 -0.988 0.000 1.341 116 H CB 1.790 30.527 29.762 -1.709 0.000 1.739 116 H HN 0.552 nan 8.280 nan 0.000 0.506 117 V N 6.625 126.234 119.914 -0.508 0.000 2.432 117 V HA 0.149 4.267 4.120 -0.003 0.000 0.275 117 V C 0.234 176.250 176.094 -0.129 0.000 1.043 117 V CA -0.487 61.622 62.300 -0.318 0.000 0.925 117 V CB 0.267 31.980 31.823 -0.184 0.000 0.985 117 V HN 0.464 nan 8.190 nan 0.000 0.466 118 F N 3.955 123.970 119.950 0.109 0.000 2.602 118 F HA 0.115 4.641 4.527 -0.003 0.000 0.367 118 F C 1.568 177.417 175.800 0.080 0.000 1.126 118 F CA 0.040 58.135 58.000 0.157 0.000 1.321 118 F CB 0.266 39.334 39.000 0.113 0.000 1.094 118 F HN 0.493 nan 8.300 nan 0.000 0.594 119 K N 0.641 121.229 120.400 0.313 0.000 2.167 119 K HA 0.025 4.344 4.320 -0.003 0.000 0.203 119 K C 0.399 177.074 176.600 0.125 0.000 1.052 119 K CA 0.779 57.162 56.287 0.159 0.000 0.956 119 K CB -0.008 32.574 32.500 0.136 0.000 0.735 119 K HN 0.499 nan 8.250 nan 0.000 0.451 120 S N 0.231 116.011 115.700 0.132 0.000 2.578 120 S HA 0.596 5.064 4.470 -0.003 0.000 0.283 120 S C 0.021 174.666 174.600 0.075 0.000 1.195 120 S CA -0.851 57.391 58.200 0.071 0.000 1.050 120 S CB 1.952 65.160 63.200 0.013 0.000 1.012 120 S HN 0.342 nan 8.310 nan 0.000 0.511 121 G N -0.097 108.742 108.800 0.064 0.000 2.750 121 G HA2 0.460 4.419 3.960 -0.003 0.000 0.298 121 G HA3 0.460 4.419 3.960 -0.003 0.000 0.298 121 G C -1.118 173.828 174.900 0.077 0.000 1.412 121 G CA -0.516 44.623 45.100 0.066 0.000 1.078 121 G HN 0.859 nan 8.290 nan 0.000 0.573 122 c N 1.236 119.883 118.600 0.079 0.000 2.382 122 c HA 0.846 5.414 4.570 -0.003 0.000 0.363 122 c C 1.572 175.718 174.090 0.094 0.000 1.213 122 c CA 0.572 56.962 56.329 0.103 0.000 2.363 122 c CB 0.338 42.915 42.510 0.112 0.000 2.397 122 c HN 1.209 nan 8.230 nan 0.000 0.573 123 G N 1.984 110.844 108.800 0.100 0.000 2.460 123 G HA2 0.209 4.167 3.960 -0.003 0.000 0.230 123 G HA3 0.209 4.167 3.960 -0.003 0.000 0.230 123 G C 0.291 175.354 174.900 0.271 0.000 1.248 123 G CA 0.817 46.010 45.100 0.154 0.000 0.863 123 G HN 1.109 nan 8.290 nan 0.000 0.549 124 F N -0.461 119.483 119.950 -0.010 0.000 2.574 124 F HA -0.272 4.254 4.527 -0.003 0.000 0.630 124 F C 1.690 177.470 175.800 -0.032 0.000 0.496 124 F CA 2.164 60.155 58.000 -0.015 0.000 0.836 124 F CB -0.746 38.253 39.000 -0.001 0.000 1.679 124 F HN 0.552 nan 8.300 nan 0.000 0.260 125 D N -0.371 120.119 120.400 0.150 0.000 2.367 125 D HA 0.051 4.690 4.640 -0.003 0.000 0.207 125 D C 1.661 177.978 176.300 0.028 0.000 1.034 125 D CA 1.031 55.069 54.000 0.063 0.000 0.861 125 D CB -0.185 40.653 40.800 0.063 0.000 0.943 125 D HN 0.505 nan 8.370 nan 0.000 0.515 126 N N -0.077 118.642 118.700 0.031 0.000 2.325 126 N HA -0.104 4.634 4.740 -0.003 0.000 0.182 126 N C 0.207 175.703 175.510 -0.024 0.000 1.088 126 N CA 0.169 53.230 53.050 0.019 0.000 0.879 126 N CB 0.049 38.559 38.487 0.038 0.000 0.983 126 N HN -0.151 nan 8.380 nan 0.000 0.471 127 D N 1.280 121.645 120.400 -0.058 0.000 2.982 127 D HA 0.084 4.722 4.640 -0.003 0.000 0.238 127 D C -0.679 175.554 176.300 -0.112 0.000 1.168 127 D CA 0.065 54.004 54.000 -0.101 0.000 0.947 127 D CB -0.572 40.135 40.800 -0.156 0.000 1.147 127 D HN 0.409 nan 8.370 nan 0.000 0.450 128 S N -0.225 115.424 115.700 -0.086 0.000 2.595 128 S HA 0.287 4.756 4.470 -0.003 0.000 0.270 128 S C -0.560 174.003 174.600 -0.063 0.000 1.145 128 S CA -1.057 57.091 58.200 -0.088 0.000 0.825 128 S CB 0.713 63.856 63.200 -0.095 0.000 1.107 128 S HN -0.029 nan 8.310 nan 0.000 0.461 129 N N 1.279 119.940 118.700 -0.065 0.000 2.758 129 N HA 0.279 5.017 4.740 -0.003 0.000 0.293 129 N C -0.666 174.830 175.510 -0.024 0.000 1.273 129 N CA -0.156 52.842 53.050 -0.087 0.000 1.022 129 N CB 0.112 38.503 38.487 -0.159 0.000 1.334 129 N HN 0.483 nan 8.380 nan 0.000 0.519 130 K N -0.159 120.272 120.400 0.051 0.000 2.414 130 K HA 0.383 4.702 4.320 -0.003 0.000 0.272 130 K C 0.884 177.456 176.600 -0.046 0.000 0.993 130 K CA 0.093 56.450 56.287 0.117 0.000 0.964 130 K CB 0.689 33.312 32.500 0.205 0.000 0.925 130 K HN 0.344 nan 8.250 nan 0.000 0.487 131 G N 1.295 109.897 108.800 -0.329 0.000 2.498 131 G HA2 0.318 4.276 3.960 -0.003 0.000 0.181 131 G HA3 0.318 4.276 3.960 -0.003 0.000 0.181 131 G C -1.823 172.681 174.900 -0.660 0.000 1.169 131 G CA -0.732 43.535 45.100 -1.388 0.000 0.992 131 G HN 0.554 nan 8.290 nan 0.000 0.490 132 F N -1.095 118.499 119.950 -0.593 0.000 2.643 132 F HA 0.868 5.393 4.527 -0.003 0.000 0.314 132 F C -1.001 174.670 175.800 -0.214 0.000 1.096 132 F CA -1.508 56.336 58.000 -0.261 0.000 0.953 132 F CB 1.904 40.793 39.000 -0.184 0.000 1.345 132 F HN 0.432 nan 8.300 nan 0.000 0.468 133 V N 2.459 122.448 119.914 0.124 0.000 2.448 133 V HA 0.343 4.461 4.120 -0.003 0.000 0.295 133 V C -1.391 174.879 176.094 0.293 0.000 1.025 133 V CA -0.747 61.615 62.300 0.103 0.000 0.859 133 V CB 1.361 33.322 31.823 0.230 0.000 0.988 133 V HN 0.837 nan 8.190 nan 0.000 0.431 134 Y N 4.317 124.716 120.300 0.165 0.000 2.341 134 Y HA 0.717 5.265 4.550 -0.002 0.000 0.337 134 Y C 0.236 176.306 175.900 0.284 0.000 1.014 134 Y CA -0.405 57.851 58.100 0.261 0.000 1.111 134 Y CB 1.855 40.513 38.460 0.330 0.000 1.194 134 Y HN 0.737 nan 8.280 nan 0.000 0.462 135 T N 3.878 118.097 114.554 -0.559 0.000 2.881 135 T HA 0.353 4.701 4.350 -0.003 0.000 0.290 135 T C -1.253 173.013 174.700 -0.725 0.000 1.000 135 T CA -1.174 60.629 62.100 -0.496 0.000 0.978 135 T CB 1.515 70.296 68.868 -0.145 0.000 0.997 135 T HN 0.763 nan 8.240 nan 0.000 0.443 136 K N 4.060 124.168 120.400 -0.487 0.000 2.253 136 K HA 0.572 4.890 4.320 -0.003 0.000 0.277 136 K C -1.003 175.457 176.600 -0.233 0.000 1.053 136 K CA -0.796 55.296 56.287 -0.324 0.000 0.892 136 K CB 0.527 33.014 32.500 -0.021 0.000 1.102 136 K HN 0.693 nan 8.250 nan 0.000 0.469 137 I N 2.977 123.379 120.570 -0.279 0.000 2.530 137 I HA 0.227 4.396 4.170 -0.003 0.000 0.297 137 I C -0.418 175.594 176.117 -0.176 0.000 1.011 137 I CA -0.870 60.321 61.300 -0.182 0.000 1.107 137 I CB 2.068 39.974 38.000 -0.157 0.000 1.285 137 I HN 0.683 nan 8.210 nan 0.000 0.436 138 E N 6.463 126.590 120.200 -0.122 0.000 2.114 138 E HA 0.294 4.643 4.350 -0.003 0.000 0.266 138 E C -1.005 175.556 176.600 -0.065 0.000 0.896 138 E CA -0.745 55.601 56.400 -0.090 0.000 0.750 138 E CB 1.195 30.867 29.700 -0.048 0.000 1.121 138 E HN 0.463 nan 8.360 nan 0.000 0.413 139 K N 4.506 124.831 120.400 -0.125 0.000 2.413 139 K HA 0.273 4.592 4.320 -0.003 0.000 0.257 139 K C -0.726 175.831 176.600 -0.072 0.000 0.946 139 K CA -0.404 55.765 56.287 -0.197 0.000 0.823 139 K CB 0.528 32.635 32.500 -0.656 0.000 1.109 139 K HN 0.734 nan 8.250 nan 0.000 0.427 140 N N 3.526 122.254 118.700 0.047 0.000 2.725 140 N HA -0.265 4.473 4.740 -0.003 0.000 0.251 140 N C 0.518 176.037 175.510 0.015 0.000 1.031 140 N CA 0.500 53.573 53.050 0.039 0.000 0.720 140 N CB -0.868 37.633 38.487 0.024 0.000 0.930 140 N HN 1.102 nan 8.380 nan 0.000 0.543 141 G N -0.965 107.844 108.800 0.015 0.000 2.347 141 G HA2 -0.384 3.574 3.960 -0.003 0.000 0.247 141 G HA3 -0.384 3.574 3.960 -0.003 0.000 0.247 141 G C 0.166 175.069 174.900 0.005 0.000 1.037 141 G CA 0.961 46.068 45.100 0.012 0.000 0.622 141 G HN 0.454 nan 8.290 nan 0.000 0.521 142 K N 0.682 121.078 120.400 -0.007 0.000 2.087 142 K HA 0.462 4.781 4.320 -0.003 0.000 0.255 142 K C -0.102 176.483 176.600 -0.026 0.000 0.988 142 K CA -0.553 55.731 56.287 -0.004 0.000 0.915 142 K CB 0.779 33.279 32.500 -0.000 0.000 1.043 142 K HN 0.313 nan 8.250 nan 0.000 0.457 143 N N 0.407 119.104 118.700 -0.006 0.000 2.438 143 N HA 0.298 5.036 4.740 -0.003 0.000 0.282 143 N C -1.378 174.089 175.510 -0.071 0.000 1.037 143 N CA -0.480 52.533 53.050 -0.062 0.000 0.942 143 N CB 1.628 40.114 38.487 -0.002 0.000 1.136 143 N HN 0.088 nan 8.380 nan 0.000 0.481 144 V N 2.893 122.674 119.914 -0.221 0.000 3.074 144 V HA 0.453 4.571 4.120 -0.003 0.000 0.314 144 V C -1.343 174.542 176.094 -0.348 0.000 1.117 144 V CA -0.517 61.727 62.300 -0.094 0.000 1.014 144 V CB 2.038 33.869 31.823 0.012 0.000 1.057 144 V HN 0.733 nan 8.190 nan 0.000 0.438 145 H N 2.975 122.118 119.070 0.122 0.000 2.759 145 H HA 0.615 5.170 4.556 -0.002 0.000 0.354 145 H C -1.426 173.988 175.328 0.143 0.000 1.074 145 H CA -0.514 55.585 56.048 0.084 0.000 1.226 145 H CB 2.110 31.979 29.762 0.178 0.000 1.648 145 H HN 0.446 nan 8.280 nan 0.000 0.529 146 V N 4.999 124.981 119.914 0.115 0.000 2.540 146 V HA 0.353 4.471 4.120 -0.003 0.000 0.302 146 V C 0.072 176.251 176.094 0.142 0.000 1.035 146 V CA -0.573 61.807 62.300 0.135 0.000 0.873 146 V CB 2.143 33.972 31.823 0.010 0.000 0.992 146 V HN 0.586 nan 8.190 nan 0.000 0.428 147 I N 3.730 124.425 120.570 0.208 0.000 2.389 147 I HA 0.597 4.765 4.170 -0.003 0.000 0.288 147 I C 0.700 176.926 176.117 0.182 0.000 0.999 147 I CA -0.264 61.173 61.300 0.228 0.000 1.129 147 I CB 1.862 39.980 38.000 0.197 0.000 1.288 147 I HN 0.733 nan 8.210 nan 0.000 0.444 148 G N 3.173 112.088 108.800 0.192 0.000 2.367 148 G HA2 0.617 4.576 3.960 -0.003 0.000 0.314 148 G HA3 0.617 4.576 3.960 -0.003 0.000 0.314 148 G C -0.715 174.322 174.900 0.228 0.000 1.130 148 G CA -0.206 44.997 45.100 0.172 0.000 0.864 148 G HN 0.486 nan 8.290 nan 0.000 0.486 149 T N -1.156 113.540 114.554 0.237 0.000 2.821 149 T HA 0.532 4.880 4.350 -0.003 0.000 0.306 149 T C -1.743 173.171 174.700 0.357 0.000 1.313 149 T CA -0.727 61.561 62.100 0.313 0.000 1.012 149 T CB 1.658 70.750 68.868 0.375 0.000 1.298 149 T HN 0.720 nan 8.240 nan 0.000 0.502 150 H N 2.099 121.335 119.070 0.277 0.000 3.162 150 H HA 0.407 4.962 4.556 -0.002 0.000 0.309 150 H C 0.079 175.599 175.328 0.319 0.000 1.156 150 H CA -0.545 55.648 56.048 0.243 0.000 1.586 150 H CB 0.926 30.793 29.762 0.175 0.000 1.740 150 H HN 0.923 nan 8.280 nan 0.000 0.525 151 T N 1.031 115.703 114.554 0.197 0.000 2.732 151 T HA 0.017 4.366 4.350 -0.003 0.000 0.287 151 T C 0.642 175.274 174.700 -0.113 0.000 0.993 151 T CA -0.791 61.334 62.100 0.041 0.000 0.966 151 T CB 1.117 69.963 68.868 -0.036 0.000 1.047 151 T HN 0.588 nan 8.240 nan 0.000 0.527 152 Q N 0.780 120.504 119.800 -0.125 0.000 2.269 152 Q HA 0.169 4.508 4.340 -0.003 0.000 0.300 152 Q C -0.371 175.586 176.000 -0.072 0.000 1.070 152 Q CA 0.463 56.211 55.803 -0.092 0.000 0.957 152 Q CB -0.120 28.565 28.738 -0.087 0.000 1.131 152 Q HN 0.695 nan 8.270 nan 0.000 0.377 153 S N 3.462 119.127 115.700 -0.058 0.000 2.617 153 S HA 0.175 4.643 4.470 -0.003 0.000 0.269 153 S C -0.685 173.898 174.600 -0.029 0.000 1.292 153 S CA -0.748 57.434 58.200 -0.028 0.000 1.010 153 S CB 0.612 63.816 63.200 0.005 0.000 0.944 153 S HN 0.677 nan 8.310 nan 0.000 0.536 154 E N 1.909 122.078 120.200 -0.051 0.000 2.220 154 E HA 0.145 4.494 4.350 -0.003 0.000 0.272 154 E C -0.874 175.696 176.600 -0.050 0.000 1.099 154 E CA 0.011 56.379 56.400 -0.053 0.000 0.907 154 E CB 0.376 30.028 29.700 -0.081 0.000 1.022 154 E HN 0.287 nan 8.360 nan 0.000 0.428 155 D N 1.215 121.597 120.400 -0.031 0.000 2.481 155 D HA 0.183 4.822 4.640 -0.003 0.000 0.244 155 D C 0.399 176.664 176.300 -0.059 0.000 1.057 155 D CA -0.613 53.359 54.000 -0.045 0.000 0.848 155 D CB 1.877 42.665 40.800 -0.020 0.000 1.388 155 D HN 0.142 nan 8.370 nan 0.000 0.475 156 S N 2.147 117.790 115.700 -0.094 0.000 2.356 156 S HA -0.135 4.333 4.470 -0.003 0.000 0.223 156 S C 1.796 176.342 174.600 -0.090 0.000 1.032 156 S CA 0.696 58.845 58.200 -0.085 0.000 1.005 156 S CB 0.025 63.166 63.200 -0.099 0.000 0.867 156 S HN 0.478 nan 8.310 nan 0.000 0.449 157 R N 0.918 121.333 120.500 -0.142 0.000 2.096 157 R HA -0.046 4.293 4.340 -0.003 0.000 0.240 157 R C 1.115 177.392 176.300 -0.038 0.000 1.139 157 R CA 0.484 56.531 56.100 -0.088 0.000 0.952 157 R CB -1.784 28.477 30.300 -0.066 0.000 0.854 157 R HN 0.371 nan 8.270 nan 0.000 0.436 158 c N 1.755 120.342 118.600 -0.022 0.000 2.538 158 c HA 0.125 4.694 4.570 -0.003 0.000 0.408 158 c C 1.546 175.617 174.090 -0.031 0.000 1.421 158 c CA -0.773 55.552 56.329 -0.007 0.000 1.642 158 c CB -0.686 41.849 42.510 0.040 0.000 2.553 158 c HN 0.475 nan 8.230 nan 0.000 0.604 159 G N 3.259 111.996 108.800 -0.105 0.000 2.287 159 G HA2 0.372 4.330 3.960 -0.003 0.000 0.235 159 G HA3 0.372 4.330 3.960 -0.003 0.000 0.235 159 G C 0.436 175.336 174.900 0.000 0.000 1.258 159 G CA 0.152 45.186 45.100 -0.111 0.000 0.884 159 G HN 1.403 nan 8.290 nan 0.000 0.518 160 A N 1.711 124.534 122.820 0.006 0.000 2.540 160 A HA 0.495 4.813 4.320 -0.003 0.000 0.264 160 A C 1.738 179.359 177.584 0.062 0.000 1.080 160 A CA 1.262 53.316 52.037 0.028 0.000 0.776 160 A CB -0.664 18.345 19.000 0.015 0.000 1.011 160 A HN 2.632 nan 8.150 nan 0.000 0.514 161 G N 1.763 110.602 108.800 0.065 0.000 2.213 161 G HA2 -0.253 3.705 3.960 -0.003 0.000 0.226 161 G HA3 -0.253 3.705 3.960 -0.003 0.000 0.226 161 G C 0.785 175.732 174.900 0.079 0.000 0.992 161 G CA 0.813 45.949 45.100 0.060 0.000 0.632 161 G HN 0.897 nan 8.290 nan 0.000 0.511 162 H N 1.318 120.378 119.070 -0.017 0.000 2.457 162 H HA 0.078 4.633 4.556 -0.003 0.000 0.294 162 H C 2.279 177.591 175.328 -0.028 0.000 1.064 162 H CA 1.826 57.862 56.048 -0.019 0.000 1.330 162 H CB 0.172 29.927 29.762 -0.012 0.000 1.395 162 H HN 0.499 nan 8.280 nan 0.000 0.541 163 D N -0.227 120.211 120.400 0.063 0.000 2.149 163 D HA -0.162 4.476 4.640 -0.003 0.000 0.198 163 D C 2.151 178.427 176.300 -0.041 0.000 0.990 163 D CA 0.966 54.970 54.000 0.007 0.000 0.839 163 D CB -0.181 40.620 40.800 0.001 0.000 0.948 163 D HN 0.354 nan 8.370 nan 0.000 0.460 164 R N 0.833 121.307 120.500 -0.044 0.000 2.062 164 R HA 0.000 4.339 4.340 -0.003 0.000 0.226 164 R C 2.047 178.284 176.300 -0.105 0.000 1.125 164 R CA 0.760 56.821 56.100 -0.065 0.000 0.966 164 R CB 0.159 30.433 30.300 -0.043 0.000 0.861 164 R HN 0.008 nan 8.270 nan 0.000 0.433 165 K N 0.335 120.653 120.400 -0.136 0.000 2.063 165 K HA -0.131 4.188 4.320 -0.003 0.000 0.208 165 K C 2.081 178.560 176.600 -0.202 0.000 1.048 165 K CA 1.687 57.861 56.287 -0.188 0.000 0.928 165 K CB -0.120 32.214 32.500 -0.277 0.000 0.713 165 K HN 0.249 nan 8.250 nan 0.000 0.442 166 I N 0.560 121.001 120.570 -0.215 0.000 2.202 166 I HA -0.258 3.911 4.170 -0.003 0.000 0.242 166 I C 2.431 178.435 176.117 -0.188 0.000 1.091 166 I CA 1.055 62.249 61.300 -0.176 0.000 1.368 166 I CB -0.241 37.687 38.000 -0.121 0.000 1.058 166 I HN 0.163 nan 8.210 nan 0.000 0.410 167 R N 0.762 121.159 120.500 -0.172 0.000 2.103 167 R HA -0.219 4.119 4.340 -0.003 0.000 0.242 167 R C 2.400 178.577 176.300 -0.206 0.000 1.142 167 R CA 1.737 57.718 56.100 -0.198 0.000 0.960 167 R CB -0.497 29.724 30.300 -0.133 0.000 0.858 167 R HN 0.398 nan 8.270 nan 0.000 0.439 168 A N 1.270 123.992 122.820 -0.163 0.000 1.877 168 A HA -0.188 4.131 4.320 -0.003 0.000 0.216 168 A C 1.929 179.426 177.584 -0.145 0.000 1.186 168 A CA 1.344 53.293 52.037 -0.147 0.000 0.620 168 A CB -0.359 18.568 19.000 -0.122 0.000 0.822 168 A HN 0.334 nan 8.150 nan 0.000 0.443 169 E N -0.368 119.747 120.200 -0.142 0.000 2.085 169 E HA -0.263 4.086 4.350 -0.003 0.000 0.194 169 E C 2.279 178.803 176.600 -0.127 0.000 0.994 169 E CA 1.511 57.846 56.400 -0.108 0.000 0.801 169 E CB -0.243 29.404 29.700 -0.087 0.000 0.743 169 E HN 0.742 nan 8.360 nan 0.000 0.453 170 Q N 0.007 119.650 119.800 -0.261 0.000 2.084 170 Q HA -0.115 4.223 4.340 -0.003 0.000 0.202 170 Q C 2.254 178.077 176.000 -0.296 0.000 0.978 170 Q CA 1.334 56.838 55.803 -0.499 0.000 0.844 170 Q CB -0.044 28.001 28.738 -1.155 0.000 0.898 170 Q HN 0.339 nan 8.270 nan 0.000 0.426 171 M N 0.254 119.709 119.600 -0.241 0.000 2.132 171 M HA -0.161 4.317 4.480 -0.003 0.000 0.263 171 M C 1.927 178.158 176.300 -0.115 0.000 1.065 171 M CA 1.439 56.644 55.300 -0.158 0.000 1.122 171 M CB -0.301 32.199 32.600 -0.167 0.000 1.365 171 M HN 0.031 nan 8.290 nan 0.000 0.411 172 K N 0.554 120.896 120.400 -0.097 0.000 2.113 172 K HA -0.179 4.140 4.320 -0.003 0.000 0.208 172 K C 1.788 178.378 176.600 -0.017 0.000 1.047 172 K CA 1.375 57.626 56.287 -0.060 0.000 0.928 172 K CB -0.222 32.248 32.500 -0.050 0.000 0.716 172 K HN 0.432 nan 8.250 nan 0.000 0.446 173 E N 0.614 120.829 120.200 0.025 0.000 2.110 173 E HA -0.176 4.173 4.350 -0.003 0.000 0.193 173 E C 1.998 178.607 176.600 0.016 0.000 0.988 173 E CA 0.970 57.434 56.400 0.107 0.000 0.804 173 E CB -0.054 29.812 29.700 0.276 0.000 0.745 173 E HN 0.331 nan 8.360 nan 0.000 0.458 174 I N 0.818 121.313 120.570 -0.124 0.000 2.193 174 I HA -0.231 3.937 4.170 -0.003 0.000 0.240 174 I C 2.681 178.670 176.117 -0.213 0.000 1.084 174 I CA 1.169 62.188 61.300 -0.468 0.000 1.365 174 I CB -0.380 37.295 38.000 -0.542 0.000 1.064 174 I HN 0.113 nan 8.210 nan 0.000 0.410 175 S N -0.054 115.566 115.700 -0.133 0.000 2.419 175 S HA -0.234 4.234 4.470 -0.003 0.000 0.233 175 S C 1.595 176.173 174.600 -0.035 0.000 1.016 175 S CA 1.601 59.751 58.200 -0.083 0.000 0.974 175 S CB -0.414 62.733 63.200 -0.088 0.000 0.786 175 S HN 0.396 nan 8.310 nan 0.000 0.492 176 D N 0.855 121.251 120.400 -0.006 0.000 2.123 176 D HA -0.010 4.629 4.640 -0.003 0.000 0.200 176 D C 1.533 177.864 176.300 0.051 0.000 0.976 176 D CA 0.786 54.801 54.000 0.024 0.000 0.831 176 D CB -0.457 40.374 40.800 0.052 0.000 0.974 176 D HN 0.412 nan 8.370 nan 0.000 0.469 177 F N 0.306 120.224 119.950 -0.054 0.000 2.202 177 F HA -0.187 4.338 4.527 -0.003 0.000 0.301 177 F C 1.866 177.611 175.800 -0.092 0.000 1.082 177 F CA 1.081 59.065 58.000 -0.026 0.000 1.313 177 F CB -0.044 38.990 39.000 0.058 0.000 1.024 177 F HN -0.119 nan 8.300 nan 0.000 0.495 178 V N 0.491 120.386 119.914 -0.033 0.000 2.407 178 V HA -0.223 3.896 4.120 -0.003 0.000 0.245 178 V C 2.284 178.283 176.094 -0.159 0.000 1.041 178 V CA 1.929 64.142 62.300 -0.144 0.000 1.040 178 V CB -0.552 31.223 31.823 -0.081 0.000 0.671 178 V HN 0.250 nan 8.190 nan 0.000 0.455 179 K N 0.462 120.812 120.400 -0.083 0.000 2.002 179 K HA -0.169 4.150 4.320 -0.003 0.000 0.209 179 K C 2.069 178.607 176.600 -0.102 0.000 1.048 179 K CA 1.495 57.752 56.287 -0.050 0.000 0.930 179 K CB -0.241 32.239 32.500 -0.033 0.000 0.714 179 K HN 0.366 nan 8.250 nan 0.000 0.438 180 K N 0.779 121.093 120.400 -0.143 0.000 2.504 180 K HA -0.092 4.226 4.320 -0.003 0.000 0.195 180 K C 1.696 178.156 176.600 -0.234 0.000 1.036 180 K CA 0.648 56.844 56.287 -0.151 0.000 0.984 180 K CB 0.119 32.548 32.500 -0.118 0.000 0.788 180 K HN -0.083 nan 8.250 nan 0.000 0.488 181 K N 1.067 121.256 120.400 -0.351 0.000 2.459 181 K HA -0.014 4.305 4.320 -0.003 0.000 0.193 181 K C 0.066 176.533 176.600 -0.222 0.000 1.030 181 K CA 0.291 56.323 56.287 -0.424 0.000 1.026 181 K CB 0.036 32.097 32.500 -0.731 0.000 0.809 181 K HN -0.033 nan 8.250 nan 0.000 0.504 182 N N 0.771 119.387 118.700 -0.140 0.000 2.740 182 N HA -0.196 4.542 4.740 -0.003 0.000 0.248 182 N C -1.171 174.319 175.510 -0.032 0.000 1.062 182 N CA 0.743 53.752 53.050 -0.068 0.000 0.704 182 N CB -1.279 37.171 38.487 -0.061 0.000 0.968 182 N HN 0.298 nan 8.380 nan 0.000 0.547 183 I N 0.877 121.443 120.570 -0.008 0.000 2.474 183 I HA 0.165 4.333 4.170 -0.003 0.000 0.287 183 I C -1.575 174.599 176.117 0.096 0.000 1.048 183 I CA -1.486 59.816 61.300 0.004 0.000 1.383 183 I CB 0.541 38.427 38.000 -0.191 0.000 1.412 183 I HN -0.076 nan 8.210 nan 0.000 0.531 184 P HA 0.054 nan 4.420 nan 0.000 0.265 184 P C 0.110 177.416 177.300 0.010 0.000 1.193 184 P CA -0.127 62.990 63.100 0.028 0.000 0.765 184 P CB 0.445 32.177 31.700 0.055 0.000 0.823 185 K N 1.841 122.177 120.400 -0.106 0.000 2.442 185 K HA -0.128 4.191 4.320 -0.003 0.000 0.198 185 K C 0.951 177.515 176.600 -0.060 0.000 1.044 185 K CA 1.197 57.360 56.287 -0.207 0.000 0.948 185 K CB -0.141 32.226 32.500 -0.222 0.000 0.762 185 K HN 0.620 nan 8.250 nan 0.000 0.472 186 D N 0.552 120.953 120.400 0.002 0.000 2.342 186 D HA -0.019 4.620 4.640 -0.003 0.000 0.221 186 D C -0.426 175.917 176.300 0.072 0.000 1.101 186 D CA 0.071 54.087 54.000 0.028 0.000 0.837 186 D CB 0.141 40.952 40.800 0.019 0.000 0.938 186 D HN 0.126 nan 8.370 nan 0.000 0.508 187 E N 0.101 120.375 120.200 0.123 0.000 2.212 187 E HA 0.326 4.674 4.350 -0.003 0.000 0.268 187 E C -0.580 176.128 176.600 0.179 0.000 0.902 187 E CA -0.773 55.731 56.400 0.173 0.000 0.779 187 E CB 1.715 31.574 29.700 0.263 0.000 1.172 187 E HN -0.072 nan 8.360 nan 0.000 0.409 188 T N 1.266 115.908 114.554 0.148 0.000 2.907 188 T HA 0.203 4.551 4.350 -0.003 0.000 0.298 188 T C -0.104 174.634 174.700 0.063 0.000 1.017 188 T CA -0.424 61.697 62.100 0.034 0.000 1.118 188 T CB 0.700 69.527 68.868 -0.069 0.000 0.948 188 T HN 0.104 nan 8.240 nan 0.000 0.531 189 V N 3.973 123.829 119.914 -0.098 0.000 2.349 189 V HA 0.306 4.424 4.120 -0.003 0.000 0.284 189 V C -0.947 175.107 176.094 -0.066 0.000 1.014 189 V CA -0.927 61.346 62.300 -0.045 0.000 0.826 189 V CB 0.290 31.960 31.823 -0.255 0.000 1.009 189 V HN 0.799 nan 8.190 nan 0.000 0.431 190 Y N 5.079 125.425 120.300 0.077 0.000 2.299 190 Y HA 0.642 5.191 4.550 -0.002 0.000 0.326 190 Y C 0.333 176.282 175.900 0.081 0.000 1.164 190 Y CA -0.353 57.789 58.100 0.069 0.000 1.234 190 Y CB 1.288 39.776 38.460 0.047 0.000 1.219 190 Y HN 0.435 nan 8.280 nan 0.000 0.497 191 I N 2.167 122.881 120.570 0.240 0.000 2.569 191 I HA 0.736 4.904 4.170 -0.003 0.000 0.290 191 I C 0.031 176.273 176.117 0.210 0.000 1.088 191 I CA -0.481 60.931 61.300 0.187 0.000 1.047 191 I CB 2.211 40.288 38.000 0.128 0.000 1.237 191 I HN 0.746 nan 8.210 nan 0.000 0.421 192 G N 2.843 111.747 108.800 0.174 0.000 2.559 192 G HA2 0.800 4.759 3.960 -0.003 0.000 0.291 192 G HA3 0.800 4.759 3.960 -0.003 0.000 0.291 192 G C -0.924 174.068 174.900 0.153 0.000 1.424 192 G CA -0.196 44.994 45.100 0.150 0.000 0.786 192 G HN 1.069 nan 8.290 nan 0.000 0.485 193 G N -0.726 108.164 108.800 0.151 0.000 2.359 193 G HA2 0.403 4.361 3.960 -0.003 0.000 0.303 193 G HA3 0.403 4.361 3.960 -0.003 0.000 0.303 193 G C -1.538 173.477 174.900 0.193 0.000 1.293 193 G CA -0.026 45.162 45.100 0.146 0.000 0.964 193 G HN 0.992 nan 8.290 nan 0.000 0.531 194 D N 0.567 121.065 120.400 0.164 0.000 2.349 194 D HA 0.262 4.901 4.640 -0.003 0.000 0.266 194 D C 1.549 178.061 176.300 0.353 0.000 1.293 194 D CA -0.079 54.051 54.000 0.216 0.000 0.926 194 D CB 0.298 41.142 40.800 0.072 0.000 1.090 194 D HN 0.370 nan 8.370 nan 0.000 0.502 195 L N 3.158 124.594 121.223 0.356 0.000 2.607 195 L HA 0.109 4.447 4.340 -0.003 0.000 0.228 195 L C 0.667 177.668 176.870 0.218 0.000 1.123 195 L CA -0.312 54.700 54.840 0.287 0.000 0.890 195 L CB -0.358 41.868 42.059 0.279 0.000 1.103 195 L HN 0.423 nan 8.230 nan 0.000 0.468 196 N N 1.160 120.003 118.700 0.238 0.000 2.707 196 N HA -0.158 4.581 4.740 -0.003 0.000 0.253 196 N C -0.806 174.783 175.510 0.132 0.000 0.998 196 N CA 0.506 53.645 53.050 0.148 0.000 0.751 196 N CB -0.916 37.619 38.487 0.080 0.000 0.920 196 N HN 0.074 nan 8.380 nan 0.000 0.539 197 V N 0.788 120.838 119.914 0.226 0.000 2.482 197 V HA 0.239 4.358 4.120 -0.003 0.000 0.295 197 V C 0.380 176.678 176.094 0.339 0.000 1.026 197 V CA -1.082 61.338 62.300 0.199 0.000 0.856 197 V CB 2.114 33.997 31.823 0.100 0.000 1.001 197 V HN 0.192 nan 8.190 nan 0.000 0.424 198 N N 3.548 122.396 118.700 0.248 0.000 2.513 198 N HA 0.117 4.855 4.740 -0.003 0.000 0.268 198 N C -0.053 175.633 175.510 0.292 0.000 1.180 198 N CA 0.036 53.242 53.050 0.259 0.000 0.948 198 N CB 0.937 39.514 38.487 0.149 0.000 1.083 198 N HN 0.716 nan 8.380 nan 0.000 0.455 199 K N 1.376 121.919 120.400 0.238 0.000 2.380 199 K HA 0.160 4.478 4.320 -0.003 0.000 0.267 199 K C 0.648 177.128 176.600 -0.199 0.000 0.990 199 K CA 0.736 56.972 56.287 -0.085 0.000 0.946 199 K CB 0.078 32.426 32.500 -0.253 0.000 0.937 199 K HN 0.707 nan 8.250 nan 0.000 0.491 200 G N 1.991 110.515 108.800 -0.459 0.000 2.395 200 G HA2 -0.272 3.686 3.960 -0.003 0.000 0.300 200 G HA3 -0.272 3.686 3.960 -0.003 0.000 0.300 200 G C 0.018 174.871 174.900 -0.079 0.000 0.998 200 G CA 0.964 45.913 45.100 -0.252 0.000 1.046 200 G HN 0.820 nan 8.290 nan 0.000 0.513 201 T N -4.170 110.388 114.554 0.007 0.000 2.858 201 T HA 0.772 5.121 4.350 -0.003 0.000 0.285 201 T C -1.154 173.593 174.700 0.078 0.000 1.052 201 T CA -0.862 61.267 62.100 0.049 0.000 1.009 201 T CB 2.485 71.397 68.868 0.073 0.000 1.241 201 T HN -0.129 nan 8.240 nan 0.000 0.542 202 P HA 0.021 nan 4.420 nan 0.000 0.216 202 P C 1.383 178.716 177.300 0.054 0.000 1.153 202 P CA 0.946 64.073 63.100 0.044 0.000 0.848 202 P CB 0.075 31.788 31.700 0.023 0.000 0.787 203 E N -1.298 118.934 120.200 0.053 0.000 2.118 203 E HA -0.217 4.131 4.350 -0.003 0.000 0.195 203 E C 1.807 178.426 176.600 0.031 0.000 0.992 203 E CA 0.691 57.107 56.400 0.027 0.000 0.804 203 E CB -0.547 29.166 29.700 0.021 0.000 0.741 203 E HN 0.100 nan 8.360 nan 0.000 0.458 204 F N 1.716 121.639 119.950 -0.045 0.000 2.091 204 F HA -0.264 4.262 4.527 -0.003 0.000 0.299 204 F C 2.006 177.747 175.800 -0.099 0.000 1.103 204 F CA 1.960 59.918 58.000 -0.070 0.000 1.228 204 F CB 0.013 38.993 39.000 -0.033 0.000 0.984 204 F HN -0.092 nan 8.300 nan 0.000 0.477 205 K N -0.267 120.230 120.400 0.162 0.000 2.152 205 K HA -0.202 4.116 4.320 -0.003 0.000 0.206 205 K C 1.640 178.185 176.600 -0.092 0.000 1.048 205 K CA 1.678 58.000 56.287 0.057 0.000 0.933 205 K CB -0.347 32.192 32.500 0.065 0.000 0.721 205 K HN 0.303 nan 8.250 nan 0.000 0.447 206 D N 0.784 121.123 120.400 -0.102 0.000 2.103 206 D HA -0.135 4.504 4.640 -0.003 0.000 0.199 206 D C 1.770 177.943 176.300 -0.213 0.000 0.978 206 D CA 0.908 54.830 54.000 -0.131 0.000 0.829 206 D CB -0.144 40.597 40.800 -0.099 0.000 0.981 206 D HN 0.109 nan 8.370 nan 0.000 0.464 207 M N 0.286 119.713 119.600 -0.288 0.000 2.089 207 M HA -0.213 4.266 4.480 -0.003 0.000 0.257 207 M C 1.848 177.862 176.300 -0.476 0.000 1.071 207 M CA 1.428 56.497 55.300 -0.386 0.000 1.096 207 M CB -0.122 32.176 32.600 -0.503 0.000 1.330 207 M HN 0.008 nan 8.290 nan 0.000 0.403 208 L N 0.052 120.935 121.223 -0.566 0.000 2.013 208 L HA -0.280 4.059 4.340 -0.003 0.000 0.212 208 L C 2.517 179.186 176.870 -0.336 0.000 1.073 208 L CA 1.792 56.313 54.840 -0.532 0.000 0.753 208 L CB -0.856 40.947 42.059 -0.427 0.000 0.890 208 L HN 0.403 nan 8.230 nan 0.000 0.432 209 K N -0.357 119.898 120.400 -0.241 0.000 2.031 209 K HA -0.103 4.215 4.320 -0.003 0.000 0.205 209 K C 1.917 178.418 176.600 -0.165 0.000 1.049 209 K CA 1.192 57.377 56.287 -0.169 0.000 0.939 209 K CB -0.216 32.209 32.500 -0.125 0.000 0.717 209 K HN 0.278 nan 8.250 nan 0.000 0.438 210 N N 1.260 119.853 118.700 -0.178 0.000 2.166 210 N HA -0.118 4.621 4.740 -0.003 0.000 0.186 210 N C 1.786 177.197 175.510 -0.165 0.000 1.019 210 N CA 1.029 53.986 53.050 -0.156 0.000 0.856 210 N CB -0.161 38.231 38.487 -0.158 0.000 0.993 210 N HN 0.134 nan 8.380 nan 0.000 0.426 211 L N -0.140 120.954 121.223 -0.215 0.000 2.341 211 L HA 0.005 4.343 4.340 -0.003 0.000 0.214 211 L C 0.178 176.944 176.870 -0.173 0.000 1.115 211 L CA 0.204 54.924 54.840 -0.201 0.000 0.820 211 L CB -0.236 41.670 42.059 -0.255 0.000 0.944 211 L HN 0.201 nan 8.230 nan 0.000 0.452 212 N N -0.206 118.385 118.700 -0.183 0.000 2.816 212 N HA -0.151 4.587 4.740 -0.003 0.000 0.247 212 N C -0.618 174.804 175.510 -0.147 0.000 1.100 212 N CA 0.769 53.735 53.050 -0.139 0.000 0.687 212 N CB -1.119 37.317 38.487 -0.086 0.000 1.003 212 N HN 0.214 nan 8.380 nan 0.000 0.554 213 V N -2.902 116.869 119.914 -0.238 0.000 3.113 213 V HA 0.731 4.849 4.120 -0.003 0.000 0.316 213 V C 0.492 176.440 176.094 -0.244 0.000 1.125 213 V CA -1.058 61.103 62.300 -0.232 0.000 1.026 213 V CB 2.098 33.725 31.823 -0.327 0.000 1.080 213 V HN 0.257 nan 8.190 nan 0.000 0.444 214 N N 0.854 119.477 118.700 -0.128 0.000 2.466 214 N HA 0.398 5.137 4.740 -0.003 0.000 0.294 214 N C -0.813 174.704 175.510 0.011 0.000 1.129 214 N CA -0.661 52.349 53.050 -0.067 0.000 0.931 214 N CB 1.047 39.529 38.487 -0.008 0.000 1.193 214 N HN 0.907 nan 8.380 nan 0.000 0.500 215 D N 0.317 120.765 120.400 0.079 0.000 2.354 215 D HA 0.138 4.776 4.640 -0.003 0.000 0.238 215 D C -0.275 176.175 176.300 0.249 0.000 1.250 215 D CA -0.105 54.071 54.000 0.295 0.000 0.911 215 D CB 0.794 41.809 40.800 0.359 0.000 1.163 215 D HN 0.213 nan 8.370 nan 0.000 0.456 216 V N -1.366 118.666 119.914 0.197 0.000 3.139 216 V HA 0.583 4.701 4.120 -0.003 0.000 0.310 216 V C -0.194 175.774 176.094 -0.209 0.000 1.260 216 V CA -1.004 61.270 62.300 -0.043 0.000 1.064 216 V CB 0.989 32.724 31.823 -0.146 0.000 1.160 216 V HN 0.417 nan 8.190 nan 0.000 0.470 217 L N 0.904 122.001 121.223 -0.211 0.000 2.334 217 L HA 0.534 4.873 4.340 -0.003 0.000 0.277 217 L C -1.024 175.664 176.870 -0.303 0.000 1.075 217 L CA -0.332 54.421 54.840 -0.144 0.000 0.804 217 L CB 1.077 43.117 42.059 -0.031 0.000 1.174 217 L HN 0.670 nan 8.230 nan 0.000 0.438 218 Y N 1.148 121.484 120.300 0.061 0.000 2.487 218 Y HA 0.742 5.291 4.550 -0.003 0.000 0.337 218 Y C 0.294 176.225 175.900 0.050 0.000 1.076 218 Y CA -0.618 57.523 58.100 0.068 0.000 1.115 218 Y CB 2.033 40.542 38.460 0.082 0.000 1.235 218 Y HN 0.621 nan 8.280 nan 0.000 0.468 219 A N 0.683 123.628 122.820 0.208 0.000 2.594 219 A HA 0.809 5.128 4.320 -0.003 0.000 0.291 219 A C 0.194 177.836 177.584 0.096 0.000 1.105 219 A CA -0.226 51.881 52.037 0.116 0.000 0.694 219 A CB 0.868 19.907 19.000 0.065 0.000 1.291 219 A HN 1.463 nan 8.150 nan 0.000 0.410 220 G N -0.059 108.776 108.800 0.059 0.000 2.550 220 G HA2 -0.141 3.818 3.960 -0.003 0.000 0.277 220 G HA3 -0.141 3.818 3.960 -0.003 0.000 0.277 220 G C 0.244 175.174 174.900 0.049 0.000 1.190 220 G CA 0.772 45.901 45.100 0.048 0.000 0.971 220 G HN 1.940 nan 8.290 nan 0.000 0.559 221 H N 2.109 121.154 119.070 -0.043 0.000 2.771 221 H HA 0.417 4.972 4.556 -0.003 0.000 0.364 221 H C 1.691 176.977 175.328 -0.070 0.000 1.133 221 H CA 0.854 56.862 56.048 -0.067 0.000 1.423 221 H CB 0.642 30.340 29.762 -0.108 0.000 1.425 221 H HN 0.681 nan 8.280 nan 0.000 0.606 222 N N 0.727 119.304 118.700 -0.205 0.000 2.214 222 N HA 0.031 4.770 4.740 -0.003 0.000 0.214 222 N C -1.333 174.169 175.510 -0.014 0.000 1.132 222 N CA -0.066 52.942 53.050 -0.069 0.000 0.856 222 N CB 0.413 38.834 38.487 -0.109 0.000 1.020 222 N HN 0.369 nan 8.380 nan 0.000 0.509 223 S N -2.077 113.659 115.700 0.059 0.000 2.556 223 S HA 0.502 4.971 4.470 -0.003 0.000 0.271 223 S C 0.415 174.930 174.600 -0.141 0.000 1.135 223 S CA -0.227 57.951 58.200 -0.038 0.000 0.858 223 S CB 1.479 64.726 63.200 0.078 0.000 1.114 223 S HN 0.170 nan 8.310 nan 0.000 0.468 224 T N -3.209 111.218 114.554 -0.212 0.000 2.978 224 T HA 0.207 4.556 4.350 -0.003 0.000 0.248 224 T C -0.183 174.512 174.700 -0.008 0.000 1.018 224 T CA -0.090 61.896 62.100 -0.189 0.000 1.026 224 T CB -0.140 68.590 68.868 -0.230 0.000 1.032 224 T HN 0.658 nan 8.240 nan 0.000 0.485 225 W N 3.013 124.236 121.300 -0.129 0.000 2.299 225 W HA 0.623 5.281 4.660 -0.003 0.000 0.319 225 W C -1.692 174.782 176.519 -0.074 0.000 1.008 225 W CA -1.252 56.036 57.345 -0.095 0.000 1.384 225 W CB 0.987 30.404 29.460 -0.072 0.000 1.220 225 W HN -0.006 nan 8.180 nan 0.000 0.402 226 D N 7.681 127.799 120.400 -0.470 0.000 2.408 226 D HA 0.311 4.949 4.640 -0.003 0.000 0.261 226 D C -1.905 174.105 176.300 -0.483 0.000 1.190 226 D CA -2.317 51.452 54.000 -0.384 0.000 0.910 226 D CB 2.033 42.723 40.800 -0.183 0.000 1.097 226 D HN 0.072 nan 8.370 nan 0.000 0.522 227 P HA -0.066 nan 4.420 nan 0.000 0.228 227 P C 0.942 178.104 177.300 -0.231 0.000 1.151 227 P CA 1.083 63.897 63.100 -0.478 0.000 0.770 227 P CB 0.440 31.877 31.700 -0.438 0.000 0.786 228 Q N -1.301 118.391 119.800 -0.179 0.000 2.165 228 Q HA 0.007 4.345 4.340 -0.003 0.000 0.197 228 Q C 1.913 177.864 176.000 -0.080 0.000 0.952 228 Q CA 1.550 57.295 55.803 -0.096 0.000 0.848 228 Q CB -0.205 28.496 28.738 -0.061 0.000 0.931 228 Q HN 0.280 nan 8.270 nan 0.000 0.470 229 S N -0.294 115.348 115.700 -0.097 0.000 2.540 229 S HA 0.097 4.566 4.470 -0.003 0.000 0.218 229 S C 0.383 174.907 174.600 -0.126 0.000 0.977 229 S CA -0.416 57.732 58.200 -0.087 0.000 0.918 229 S CB 0.230 63.392 63.200 -0.062 0.000 0.806 229 S HN 0.064 nan 8.310 nan 0.000 0.496 230 N N 2.086 120.691 118.700 -0.159 0.000 2.518 230 N HA 0.267 5.005 4.740 -0.003 0.000 0.254 230 N C 0.995 176.441 175.510 -0.106 0.000 0.979 230 N CA 0.389 53.343 53.050 -0.160 0.000 0.930 230 N CB 1.972 40.312 38.487 -0.244 0.000 1.152 230 N HN 0.237 nan 8.380 nan 0.000 0.505 231 S N 3.977 119.648 115.700 -0.048 0.000 2.381 231 S HA -0.221 4.248 4.470 -0.003 0.000 0.230 231 S C 1.807 176.443 174.600 0.059 0.000 1.052 231 S CA 1.076 59.282 58.200 0.009 0.000 1.068 231 S CB -0.455 62.758 63.200 0.021 0.000 0.918 231 S HN 0.609 nan 8.310 nan 0.000 0.448 232 I N 2.498 123.097 120.570 0.049 0.000 2.233 232 I HA -0.037 4.131 4.170 -0.003 0.000 0.243 232 I C 3.135 179.301 176.117 0.081 0.000 1.093 232 I CA 0.923 62.290 61.300 0.112 0.000 1.380 232 I CB -0.834 37.214 38.000 0.080 0.000 1.067 232 I HN 0.430 nan 8.210 nan 0.000 0.413 233 A N 1.000 123.770 122.820 -0.082 0.000 1.903 233 A HA -0.334 3.985 4.320 -0.003 0.000 0.219 233 A C 2.369 179.910 177.584 -0.070 0.000 1.191 233 A CA 2.431 54.342 52.037 -0.210 0.000 0.638 233 A CB -0.708 17.847 19.000 -0.742 0.000 0.823 233 A HN 0.375 nan 8.150 nan 0.000 0.451 234 K N -1.973 118.391 120.400 -0.060 0.000 2.097 234 K HA -0.202 4.117 4.320 -0.003 0.000 0.206 234 K C 1.911 178.570 176.600 0.098 0.000 1.049 234 K CA 1.756 58.041 56.287 -0.003 0.000 0.933 234 K CB -0.373 32.120 32.500 -0.012 0.000 0.717 234 K HN 0.606 nan 8.250 nan 0.000 0.442 235 Y N 1.107 121.435 120.300 0.046 0.000 2.242 235 Y HA -0.183 4.366 4.550 -0.002 0.000 0.291 235 Y C 1.671 177.629 175.900 0.096 0.000 1.137 235 Y CA 1.634 59.782 58.100 0.081 0.000 1.181 235 Y CB 0.033 38.572 38.460 0.132 0.000 0.989 235 Y HN 0.187 nan 8.280 nan 0.000 0.527 236 N N -0.952 117.956 118.700 0.347 0.000 2.250 236 N HA -0.098 4.641 4.740 -0.003 0.000 0.181 236 N C -0.718 174.676 175.510 -0.194 0.000 1.017 236 N CA 1.210 54.367 53.050 0.178 0.000 0.866 236 N CB -0.035 38.675 38.487 0.371 0.000 0.985 236 N HN 0.370 nan 8.380 nan 0.000 0.429 237 Y N -0.875 119.503 120.300 0.129 0.000 2.513 237 Y HA 0.313 4.861 4.550 -0.003 0.000 0.341 237 Y C -1.851 174.065 175.900 0.027 0.000 1.075 237 Y CA -1.534 56.636 58.100 0.116 0.000 1.190 237 Y CB 1.851 40.472 38.460 0.268 0.000 1.111 237 Y HN -0.038 nan 8.280 nan 0.000 0.644 238 P HA -0.217 nan 4.420 nan 0.000 0.217 238 P C 0.125 177.444 177.300 0.031 0.000 1.158 238 P CA 1.892 65.004 63.100 0.020 0.000 0.887 238 P CB 0.193 31.882 31.700 -0.019 0.000 0.792 239 N N -1.465 117.271 118.700 0.061 0.000 2.458 239 N HA 0.250 4.989 4.740 -0.003 0.000 0.274 239 N C 0.434 175.992 175.510 0.082 0.000 1.242 239 N CA -0.423 52.658 53.050 0.052 0.000 0.904 239 N CB 0.475 38.987 38.487 0.042 0.000 1.206 239 N HN -0.014 nan 8.380 nan 0.000 0.510 240 G N 0.736 109.600 108.800 0.106 0.000 2.437 240 G HA2 0.291 4.249 3.960 -0.003 0.000 0.319 240 G HA3 0.291 4.249 3.960 -0.003 0.000 0.319 240 G C -0.495 174.448 174.900 0.072 0.000 1.158 240 G CA -0.645 44.538 45.100 0.138 0.000 0.899 240 G HN 0.147 nan 8.290 nan 0.000 0.502 241 K N 1.530 122.000 120.400 0.117 0.000 2.205 241 K HA 0.304 4.623 4.320 -0.003 0.000 0.279 241 K C -2.408 174.275 176.600 0.139 0.000 1.027 241 K CA -1.276 55.066 56.287 0.092 0.000 0.932 241 K CB 1.401 33.953 32.500 0.085 0.000 1.032 241 K HN 0.221 nan 8.250 nan 0.000 0.466 242 P HA 0.018 nan 4.420 nan 0.000 0.268 242 P C -1.061 176.346 177.300 0.179 0.000 1.204 242 P CA 0.081 63.232 63.100 0.086 0.000 0.768 242 P CB 0.634 32.350 31.700 0.026 0.000 0.842 243 E N 0.927 121.298 120.200 0.285 0.000 2.277 243 E HA 0.313 4.662 4.350 -0.003 0.000 0.266 243 E C -0.751 175.971 176.600 0.203 0.000 0.901 243 E CA -0.733 55.809 56.400 0.237 0.000 0.782 243 E CB 1.538 31.374 29.700 0.228 0.000 1.228 243 E HN 0.492 nan 8.360 nan 0.000 0.424 244 H N 2.901 122.020 119.070 0.082 0.000 2.661 244 H HA 0.269 4.823 4.556 -0.003 0.000 0.290 244 H C -0.171 175.171 175.328 0.022 0.000 1.082 244 H CA -0.173 55.872 56.048 -0.004 0.000 1.234 244 H CB 0.240 29.962 29.762 -0.067 0.000 1.387 244 H HN 0.526 nan 8.280 nan 0.000 0.476 245 L N 2.734 124.056 121.223 0.166 0.000 2.717 245 L HA 0.205 4.544 4.340 -0.003 0.000 0.239 245 L C -0.203 176.755 176.870 0.148 0.000 1.086 245 L CA 0.053 55.028 54.840 0.225 0.000 0.897 245 L CB 0.493 42.644 42.059 0.154 0.000 1.214 245 L HN 0.369 nan 8.230 nan 0.000 0.508 246 D N -0.063 120.280 120.400 -0.095 0.000 2.232 246 D HA 0.472 5.111 4.640 -0.003 0.000 0.242 246 D C -1.067 175.059 176.300 -0.290 0.000 1.093 246 D CA 0.198 54.154 54.000 -0.073 0.000 0.845 246 D CB 0.956 41.729 40.800 -0.045 0.000 1.124 246 D HN -0.104 nan 8.370 nan 0.000 0.467 247 Y N 0.654 120.983 120.300 0.049 0.000 2.576 247 Y HA 0.574 5.122 4.550 -0.002 0.000 0.346 247 Y C -0.208 175.529 175.900 -0.271 0.000 1.018 247 Y CA -1.185 56.803 58.100 -0.187 0.000 1.050 247 Y CB 1.852 40.031 38.460 -0.468 0.000 1.280 247 Y HN 0.146 nan 8.280 nan 0.000 0.474 248 I N 2.995 123.417 120.570 -0.247 0.000 2.476 248 I HA 0.306 4.475 4.170 -0.003 0.000 0.281 248 I C -1.334 174.645 176.117 -0.230 0.000 1.040 248 I CA -0.283 60.931 61.300 -0.143 0.000 1.094 248 I CB 0.651 38.643 38.000 -0.014 0.000 1.219 248 I HN 0.404 nan 8.210 nan 0.000 0.450 249 F N 2.846 122.875 119.950 0.130 0.000 2.452 249 F HA 0.665 5.190 4.527 -0.002 0.000 0.353 249 F C 0.791 176.596 175.800 0.007 0.000 1.089 249 F CA -0.668 57.361 58.000 0.049 0.000 1.080 249 F CB 1.447 40.439 39.000 -0.015 0.000 1.399 249 F HN 0.274 nan 8.300 nan 0.000 0.492 250 T N -2.345 112.292 114.554 0.138 0.000 2.921 250 T HA 0.313 4.661 4.350 -0.003 0.000 0.297 250 T C -1.191 173.486 174.700 -0.039 0.000 1.013 250 T CA -0.994 61.063 62.100 -0.071 0.000 0.990 250 T CB 1.424 70.138 68.868 -0.257 0.000 1.023 250 T HN 0.511 nan 8.240 nan 0.000 0.447 251 D N 2.033 122.398 120.400 -0.058 0.000 2.531 251 D HA 0.023 4.661 4.640 -0.003 0.000 0.239 251 D C 1.571 177.880 176.300 0.014 0.000 1.144 251 D CA 0.148 54.129 54.000 -0.032 0.000 0.869 251 D CB 0.883 41.643 40.800 -0.067 0.000 1.160 251 D HN 0.686 nan 8.370 nan 0.000 0.484 252 K N 2.055 122.454 120.400 -0.002 0.000 2.283 252 K HA -0.114 4.205 4.320 -0.003 0.000 0.202 252 K C 0.187 176.792 176.600 0.010 0.000 1.048 252 K CA 0.793 57.075 56.287 -0.009 0.000 0.948 252 K CB 0.270 32.747 32.500 -0.038 0.000 0.742 252 K HN 0.327 nan 8.250 nan 0.000 0.458 253 D N 0.574 121.006 120.400 0.054 0.000 2.325 253 D HA 0.106 4.744 4.640 -0.003 0.000 0.225 253 D C -0.423 175.788 176.300 -0.149 0.000 1.096 253 D CA 0.285 54.271 54.000 -0.023 0.000 0.844 253 D CB 0.113 40.890 40.800 -0.038 0.000 0.925 253 D HN 0.317 nan 8.370 nan 0.000 0.513 254 H N -0.741 118.292 119.070 -0.061 0.000 2.908 254 H HA 0.286 4.841 4.556 -0.003 0.000 0.350 254 H C -0.146 175.147 175.328 -0.058 0.000 1.217 254 H CA -0.890 55.123 56.048 -0.059 0.000 1.168 254 H CB 1.118 30.839 29.762 -0.067 0.000 1.891 254 H HN -0.299 nan 8.280 nan 0.000 0.566 255 K N 1.693 122.143 120.400 0.083 0.000 2.484 255 K HA -0.016 4.302 4.320 -0.003 0.000 0.280 255 K C -0.589 176.001 176.600 -0.018 0.000 1.013 255 K CA -0.110 56.190 56.287 0.021 0.000 1.029 255 K CB 0.352 32.869 32.500 0.028 0.000 0.902 255 K HN 0.395 nan 8.250 nan 0.000 0.481 256 Q N 4.083 123.867 119.800 -0.027 0.000 2.241 256 Q HA 0.316 4.654 4.340 -0.003 0.000 0.254 256 Q C -2.137 173.840 176.000 -0.039 0.000 0.917 256 Q CA -2.055 53.718 55.803 -0.050 0.000 0.919 256 Q CB 1.213 29.934 28.738 -0.028 0.000 1.237 256 Q HN 0.555 nan 8.270 nan 0.000 0.434 257 P HA 0.105 nan 4.420 nan 0.000 0.273 257 P C 0.279 177.588 177.300 0.014 0.000 1.250 257 P CA -0.259 62.843 63.100 0.004 0.000 0.793 257 P CB 0.878 32.604 31.700 0.044 0.000 1.011 258 K N -0.162 120.254 120.400 0.026 0.000 2.063 258 K HA -0.149 4.169 4.320 -0.003 0.000 0.208 258 K C 0.624 177.235 176.600 0.018 0.000 1.048 258 K CA 1.404 57.703 56.287 0.020 0.000 0.928 258 K CB -0.075 32.438 32.500 0.022 0.000 0.713 258 K HN 0.305 nan 8.250 nan 0.000 0.442 259 Q N 0.625 120.438 119.800 0.021 0.000 3.025 259 Q HA 0.212 4.551 4.340 -0.003 0.000 0.216 259 Q C -1.997 174.013 176.000 0.017 0.000 0.828 259 Q CA -0.179 55.633 55.803 0.017 0.000 0.806 259 Q CB 0.887 29.634 28.738 0.015 0.000 1.423 259 Q HN 0.056 nan 8.270 nan 0.000 0.455 260 L N 3.468 124.701 121.223 0.016 0.000 2.410 260 L HA 0.524 4.862 4.340 -0.003 0.000 0.273 260 L C -1.081 175.776 176.870 -0.023 0.000 1.144 260 L CA 0.282 55.134 54.840 0.020 0.000 0.863 260 L CB 0.936 43.015 42.059 0.033 0.000 1.140 260 L HN 0.477 nan 8.230 nan 0.000 0.463 261 V N 5.034 124.933 119.914 -0.025 0.000 2.604 261 V HA 0.476 4.594 4.120 -0.003 0.000 0.305 261 V C -0.459 175.586 176.094 -0.082 0.000 1.043 261 V CA -0.877 61.384 62.300 -0.065 0.000 0.888 261 V CB 2.041 33.851 31.823 -0.022 0.000 0.995 261 V HN 0.740 nan 8.190 nan 0.000 0.429 262 N N 3.241 121.851 118.700 -0.150 0.000 2.444 262 N HA 0.335 5.074 4.740 -0.003 0.000 0.262 262 N C -0.602 174.924 175.510 0.026 0.000 0.974 262 N CA -0.336 52.671 53.050 -0.071 0.000 0.933 262 N CB 1.585 40.026 38.487 -0.077 0.000 1.137 262 N HN 0.811 nan 8.380 nan 0.000 0.498 263 E N 2.438 122.647 120.200 0.014 0.000 2.145 263 E HA 0.302 4.650 4.350 -0.003 0.000 0.270 263 E C -0.992 175.603 176.600 -0.007 0.000 0.906 263 E CA -0.689 55.729 56.400 0.029 0.000 0.761 263 E CB 0.961 30.669 29.700 0.012 0.000 1.116 263 E HN 0.148 nan 8.360 nan 0.000 0.408 264 V N 4.914 124.829 119.914 0.002 0.000 2.488 264 V HA 0.135 4.253 4.120 -0.003 0.000 0.277 264 V C -0.006 176.029 176.094 -0.097 0.000 1.046 264 V CA -0.424 61.825 62.300 -0.084 0.000 0.986 264 V CB 1.277 33.045 31.823 -0.093 0.000 0.989 264 V HN 0.508 nan 8.190 nan 0.000 0.475 265 V N 4.754 124.552 119.914 -0.193 0.000 2.384 265 V HA 0.365 4.483 4.120 -0.003 0.000 0.287 265 V C 0.670 176.606 176.094 -0.262 0.000 1.020 265 V CA -0.208 61.975 62.300 -0.195 0.000 0.850 265 V CB 1.984 33.667 31.823 -0.234 0.000 0.987 265 V HN 1.014 nan 8.190 nan 0.000 0.436 266 T N 0.375 114.818 114.554 -0.185 0.000 3.256 266 T HA 0.291 4.639 4.350 -0.003 0.000 0.249 266 T C 0.141 174.762 174.700 -0.132 0.000 0.975 266 T CA -0.442 61.531 62.100 -0.212 0.000 1.011 266 T CB -0.160 68.554 68.868 -0.257 0.000 1.127 266 T HN 0.739 nan 8.240 nan 0.000 0.543 267 E N 1.788 121.922 120.200 -0.111 0.000 2.437 267 E HA 0.105 4.453 4.350 -0.003 0.000 0.263 267 E C -0.499 176.097 176.600 -0.006 0.000 1.030 267 E CA 0.050 56.442 56.400 -0.013 0.000 0.934 267 E CB 0.505 30.261 29.700 0.094 0.000 0.943 267 E HN 0.373 nan 8.360 nan 0.000 0.444 268 K N 4.355 124.767 120.400 0.020 0.000 2.427 268 K HA 0.350 4.669 4.320 -0.003 0.000 0.252 268 K C -2.487 174.141 176.600 0.047 0.000 0.931 268 K CA -2.063 54.237 56.287 0.023 0.000 0.793 268 K CB 1.851 34.344 32.500 -0.011 0.000 1.211 268 K HN 0.495 nan 8.250 nan 0.000 0.426 269 P HA 0.068 nan 4.420 nan 0.000 0.268 269 P C -0.976 176.346 177.300 0.036 0.000 1.205 269 P CA -0.228 62.922 63.100 0.084 0.000 0.771 269 P CB 0.444 32.207 31.700 0.106 0.000 0.858 270 K N 4.102 124.525 120.400 0.039 0.000 2.419 270 K HA 0.137 4.456 4.320 -0.003 0.000 0.282 270 K C -2.079 174.413 176.600 -0.180 0.000 1.056 270 K CA -1.013 55.219 56.287 -0.090 0.000 1.035 270 K CB -0.360 32.110 32.500 -0.050 0.000 0.921 270 K HN 0.380 nan 8.250 nan 0.000 0.472 271 P HA 0.105 nan 4.420 nan 0.000 0.287 271 P C -1.306 175.772 177.300 -0.369 0.000 1.281 271 P CA -0.419 62.571 63.100 -0.183 0.000 0.781 271 P CB 0.446 32.066 31.700 -0.132 0.000 0.903 272 W N 2.503 123.789 121.300 -0.024 0.000 2.376 272 W HA 0.323 4.981 4.660 -0.002 0.000 0.312 272 W C 1.030 177.490 176.519 -0.098 0.000 1.060 272 W CA -0.332 56.983 57.345 -0.050 0.000 1.221 272 W CB 0.692 30.131 29.460 -0.036 0.000 1.281 272 W HN 0.291 nan 8.180 nan 0.000 0.456 273 N N 1.291 120.029 118.700 0.062 0.000 2.422 273 N HA -0.017 4.721 4.740 -0.003 0.000 0.181 273 N C -0.470 174.985 175.510 -0.091 0.000 1.080 273 N CA 0.830 53.863 53.050 -0.029 0.000 0.893 273 N CB 0.317 38.780 38.487 -0.040 0.000 0.973 273 N HN 0.469 nan 8.380 nan 0.000 0.456 274 D N -1.756 118.608 120.400 -0.061 0.000 2.570 274 D HA 0.180 4.819 4.640 -0.003 0.000 0.244 274 D C 0.252 176.440 176.300 -0.186 0.000 1.178 274 D CA -0.544 53.344 54.000 -0.187 0.000 0.881 274 D CB 1.274 42.031 40.800 -0.071 0.000 1.453 274 D HN -0.198 nan 8.370 nan 0.000 0.447 275 F N 0.451 120.433 119.950 0.054 0.000 2.293 275 F HA 0.063 4.589 4.527 -0.003 0.000 0.297 275 F C 1.470 177.244 175.800 -0.043 0.000 1.089 275 F CA 0.515 58.521 58.000 0.010 0.000 1.377 275 F CB 0.284 39.298 39.000 0.023 0.000 1.051 275 F HN 0.090 nan 8.300 nan 0.000 0.511 276 S N -1.151 114.620 115.700 0.120 0.000 2.636 276 S HA 0.196 4.664 4.470 -0.003 0.000 0.268 276 S C -0.218 174.381 174.600 -0.001 0.000 1.159 276 S CA -0.334 57.897 58.200 0.052 0.000 0.815 276 S CB 0.681 63.932 63.200 0.085 0.000 1.130 276 S HN 0.187 nan 8.310 nan 0.000 0.471 277 D N 0.281 120.694 120.400 0.021 0.000 2.317 277 D HA 0.066 4.705 4.640 -0.003 0.000 0.211 277 D C 0.343 176.557 176.300 -0.144 0.000 0.966 277 D CA 1.043 55.014 54.000 -0.048 0.000 0.876 277 D CB -0.400 40.398 40.800 -0.004 0.000 0.927 277 D HN 0.483 nan 8.370 nan 0.000 0.519 278 H N -1.218 117.782 119.070 -0.117 0.000 2.502 278 H HA 0.389 4.944 4.556 -0.002 0.000 0.338 278 H C -0.694 174.555 175.328 -0.132 0.000 1.155 278 H CA -0.569 55.416 56.048 -0.105 0.000 1.237 278 H CB 0.751 30.503 29.762 -0.016 0.000 1.534 278 H HN -0.152 nan 8.280 nan 0.000 0.523 279 Y N 0.981 121.384 120.300 0.171 0.000 2.326 279 Y HA 0.285 4.833 4.550 -0.003 0.000 0.324 279 Y C -1.620 174.355 175.900 0.124 0.000 1.291 279 Y CA -2.191 55.994 58.100 0.141 0.000 1.348 279 Y CB 0.016 38.533 38.460 0.096 0.000 1.294 279 Y HN 0.582 nan 8.280 nan 0.000 0.525 280 P HA 0.221 nan 4.420 nan 0.000 0.278 280 P C -1.138 176.225 177.300 0.106 0.000 1.238 280 P CA -0.221 62.962 63.100 0.139 0.000 0.794 280 P CB 0.629 32.381 31.700 0.086 0.000 0.955 281 I N 2.316 122.920 120.570 0.057 0.000 2.359 281 I HA 0.313 4.482 4.170 -0.003 0.000 0.294 281 I C 0.568 176.685 176.117 -0.002 0.000 0.987 281 I CA -0.770 60.542 61.300 0.020 0.000 1.225 281 I CB 0.897 38.901 38.000 0.007 0.000 1.366 281 I HN 0.276 nan 8.210 nan 0.000 0.466 282 K N 4.203 124.593 120.400 -0.017 0.000 2.159 282 K HA 0.797 5.116 4.320 -0.003 0.000 0.266 282 K C -0.839 175.675 176.600 -0.143 0.000 0.975 282 K CA -0.511 55.771 56.287 -0.009 0.000 0.865 282 K CB 1.870 34.422 32.500 0.088 0.000 1.087 282 K HN 0.769 nan 8.250 nan 0.000 0.446 283 A N 3.755 126.510 122.820 -0.110 0.000 2.356 283 A HA 0.688 5.006 4.320 -0.003 0.000 0.310 283 A C -1.605 175.913 177.584 -0.110 0.000 1.075 283 A CA -0.655 51.244 52.037 -0.231 0.000 0.746 283 A CB 0.466 19.395 19.000 -0.118 0.000 1.221 283 A HN 0.789 nan 8.150 nan 0.000 0.443 284 Y N -1.185 119.113 120.300 -0.004 0.000 2.725 284 Y HA 0.751 5.299 4.550 -0.002 0.000 0.333 284 Y C -0.384 175.514 175.900 -0.004 0.000 1.242 284 Y CA -1.177 56.920 58.100 -0.005 0.000 1.059 284 Y CB 1.097 39.554 38.460 -0.006 0.000 1.306 284 Y HN 0.387 nan 8.280 nan 0.000 0.454 285 S N 1.645 117.501 115.700 0.260 0.000 2.530 285 S HA 0.378 4.846 4.470 -0.003 0.000 0.322 285 S C -0.739 173.939 174.600 0.130 0.000 1.085 285 S CA -1.319 56.975 58.200 0.156 0.000 1.096 285 S CB 0.866 64.114 63.200 0.080 0.000 0.988 285 S HN 0.596 nan 8.310 nan 0.000 0.466 286 K N 0.000 120.474 120.400 0.124 0.000 2.780 286 K HA 0.000 4.318 4.320 -0.003 0.000 0.191 286 K CA 0.000 56.325 56.287 0.064 0.000 0.838 286 K CB 0.000 32.536 32.500 0.060 0.000 1.064 286 K HN 0.000 nan 8.250 nan 0.000 0.543