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_H 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 -0.031 0.000 2.045 7 D CA 0.000 53.995 54.000 -0.009 0.000 0.868 7 D CB 0.000 40.802 40.800 0.003 0.000 0.688 8 T N 0.466 115.014 114.554 -0.010 0.000 2.971 8 T HA 0.194 4.544 4.350 0.000 0.000 0.252 8 T C -0.818 173.905 174.700 0.038 0.000 1.022 8 T CA 0.639 62.736 62.100 -0.004 0.000 0.980 8 T CB -0.135 68.746 68.868 0.022 0.000 1.044 8 T HN 0.326 nan 8.240 nan 0.000 0.501 9 D N 1.749 122.179 120.400 0.051 0.000 2.225 9 D HA 0.455 5.095 4.640 0.000 0.000 0.248 9 D C 0.010 176.337 176.300 0.045 0.000 1.096 9 D CA -0.486 53.585 54.000 0.119 0.000 0.863 9 D CB 0.815 41.684 40.800 0.115 0.000 1.156 9 D HN 0.315 nan 8.370 nan 0.000 0.450 10 L N 0.785 122.024 121.223 0.026 0.000 2.376 10 L HA 0.479 4.819 4.340 0.000 0.000 0.267 10 L C 0.589 177.404 176.870 -0.092 0.000 1.035 10 L CA -1.224 53.544 54.840 -0.120 0.000 0.800 10 L CB 0.882 42.755 42.059 -0.309 0.000 1.290 10 L HN 0.271 nan 8.230 nan 0.000 0.462 11 K N 1.862 122.214 120.400 -0.079 0.000 2.484 11 K HA 0.461 4.781 4.320 0.000 0.000 0.226 11 K C -1.248 175.309 176.600 -0.071 0.000 1.031 11 K CA -0.457 55.804 56.287 -0.044 0.000 1.026 11 K CB 0.852 33.361 32.500 0.015 0.000 1.412 11 K HN 0.239 nan 8.250 nan 0.000 0.492 12 L N 1.037 122.173 121.223 -0.145 0.000 2.468 12 L HA 0.404 4.744 4.340 0.000 0.000 0.254 12 L C 0.042 176.849 176.870 -0.105 0.000 1.171 12 L CA -0.657 54.085 54.840 -0.163 0.000 0.809 12 L CB 0.736 42.650 42.059 -0.243 0.000 1.155 12 L HN 0.141 nan 8.230 nan 0.000 0.473 13 V N 0.162 119.996 119.914 -0.134 0.000 2.610 13 V HA 0.345 4.465 4.120 0.000 0.000 0.298 13 V C -0.416 175.582 176.094 -0.159 0.000 1.067 13 V CA -0.487 61.747 62.300 -0.111 0.000 0.894 13 V CB 1.755 33.541 31.823 -0.060 0.000 1.015 13 V HN 0.799 nan 8.190 nan 0.000 0.432 14 S N 3.945 119.579 115.700 -0.110 0.000 2.654 14 S HA 0.726 5.196 4.470 0.000 0.000 0.283 14 S C -0.737 173.861 174.600 -0.002 0.000 1.180 14 S CA -0.238 57.908 58.200 -0.089 0.000 1.021 14 S CB 1.036 64.215 63.200 -0.034 0.000 1.018 14 S HN 0.958 nan 8.310 nan 0.000 0.532 15 H N 2.464 121.462 119.070 -0.121 0.000 3.267 15 H HA 0.150 4.706 4.556 0.000 0.000 0.319 15 H C -1.138 174.196 175.328 0.009 0.000 1.191 15 H CA -0.712 55.304 56.048 -0.053 0.000 1.562 15 H CB 0.330 30.098 29.762 0.009 0.000 2.076 15 H HN 0.695 nan 8.280 nan 0.000 0.429 16 N N 3.746 122.468 118.700 0.037 0.000 2.440 16 N HA -0.046 4.694 4.740 0.000 0.000 0.265 16 N C 0.912 176.252 175.510 -0.283 0.000 1.239 16 N CA 0.613 53.585 53.050 -0.131 0.000 0.909 16 N CB 1.157 39.578 38.487 -0.111 0.000 1.066 16 N HN 0.486 nan 8.380 nan 0.000 0.474 17 V N 2.763 122.519 119.914 -0.264 0.000 3.483 17 V HA 0.213 4.333 4.120 0.000 0.000 0.301 17 V C 0.469 176.517 176.094 -0.077 0.000 1.389 17 V CA -0.476 61.657 62.300 -0.279 0.000 1.101 17 V CB -1.691 29.997 31.823 -0.224 0.000 0.971 17 V HN 0.688 nan 8.190 nan 0.000 0.434 18 Y N 1.802 121.975 120.300 -0.212 0.000 3.001 18 Y HA -0.274 4.276 4.550 0.000 0.000 0.207 18 Y C 0.426 176.227 175.900 -0.165 0.000 1.231 18 Y CA 0.650 58.649 58.100 -0.168 0.000 1.024 18 Y CB -1.224 37.158 38.460 -0.130 0.000 1.267 18 Y HN 0.527 nan 8.280 nan 0.000 0.501 19 M N 3.000 122.437 119.600 -0.272 0.000 3.028 19 M HA 0.257 4.737 4.480 0.000 0.000 0.296 19 M C -0.010 176.172 176.300 -0.198 0.000 1.314 19 M CA -0.198 54.942 55.300 -0.268 0.000 1.383 19 M CB -0.033 32.436 32.600 -0.218 0.000 1.128 19 M HN 0.170 nan 8.290 nan 0.000 0.544 20 L N 0.702 121.708 121.223 -0.360 0.000 2.473 20 L HA 0.097 4.437 4.340 0.000 0.000 0.268 20 L C 1.283 178.137 176.870 -0.027 0.000 1.215 20 L CA -0.056 54.662 54.840 -0.204 0.000 0.823 20 L CB 0.535 42.184 42.059 -0.682 0.000 1.099 20 L HN 0.535 nan 8.230 nan 0.000 0.483 21 S N 0.261 116.016 115.700 0.091 0.000 2.811 21 S HA -0.082 4.388 4.470 0.000 0.000 0.325 21 S C 1.444 176.133 174.600 0.148 0.000 1.224 21 S CA 0.055 58.325 58.200 0.117 0.000 1.125 21 S CB 0.154 63.422 63.200 0.113 0.000 0.867 21 S HN 0.807 nan 8.310 nan 0.000 0.512 22 T N 2.848 117.444 114.554 0.070 0.000 2.977 22 T HA -0.088 4.262 4.350 0.000 0.000 0.271 22 T C 1.618 176.391 174.700 0.121 0.000 1.105 22 T CA 1.316 63.475 62.100 0.097 0.000 1.116 22 T CB -0.331 68.567 68.868 0.051 0.000 0.878 22 T HN 0.453 nan 8.240 nan 0.000 0.509 23 V N 0.928 120.896 119.914 0.090 0.000 2.323 23 V HA 0.002 4.122 4.120 0.000 0.000 0.244 23 V C 2.452 178.548 176.094 0.004 0.000 1.041 23 V CA 1.271 63.602 62.300 0.052 0.000 1.025 23 V CB -0.547 31.296 31.823 0.034 0.000 0.656 23 V HN 0.380 nan 8.190 nan 0.000 0.451 24 L N -1.807 119.398 121.223 -0.030 0.000 2.375 24 L HA 0.124 4.464 4.340 0.000 0.000 0.215 24 L C 0.152 176.737 176.870 -0.476 0.000 1.108 24 L CA 1.115 55.788 54.840 -0.279 0.000 0.830 24 L CB -0.314 41.506 42.059 -0.398 0.000 0.959 24 L HN 0.328 nan 8.230 nan 0.000 0.457 25 Y N -1.250 119.112 120.300 0.102 0.000 2.594 25 Y HA 0.346 4.896 4.550 0.000 0.000 0.338 25 Y C -1.977 174.091 175.900 0.279 0.000 1.019 25 Y CA -1.710 56.523 58.100 0.222 0.000 1.306 25 Y CB 0.907 39.443 38.460 0.126 0.000 1.094 25 Y HN -0.082 nan 8.280 nan 0.000 0.534 26 P HA 0.069 nan 4.420 nan 0.000 0.232 26 P C 0.092 177.500 177.300 0.179 0.000 1.170 26 P CA 0.633 63.858 63.100 0.209 0.000 0.824 26 P CB 0.655 32.428 31.700 0.121 0.000 0.896 27 N N -0.436 118.321 118.700 0.096 0.000 3.131 27 N HA 0.123 4.863 4.740 0.000 0.000 0.312 27 N C -0.719 174.615 175.510 -0.293 0.000 1.433 27 N CA -0.068 52.929 53.050 -0.088 0.000 1.141 27 N CB -0.577 37.808 38.487 -0.171 0.000 1.431 27 N HN 0.214 nan 8.380 nan 0.000 0.523 28 W N -0.930 120.402 121.300 0.053 0.000 2.284 28 W HA 0.293 4.953 4.660 -0.000 0.000 0.334 28 W C 1.218 177.759 176.519 0.037 0.000 0.917 28 W CA -0.724 56.643 57.345 0.037 0.000 1.621 28 W CB 0.327 29.802 29.460 0.026 0.000 1.129 28 W HN 0.265 nan 8.180 nan 0.000 0.528 29 G N 1.575 110.501 108.800 0.210 0.000 2.341 29 G HA2 -0.428 3.532 3.960 0.000 0.000 0.292 29 G HA3 -0.428 3.532 3.960 0.000 0.000 0.292 29 G C 0.909 175.902 174.900 0.155 0.000 1.021 29 G CA 0.925 46.135 45.100 0.183 0.000 0.905 29 G HN 0.307 nan 8.290 nan 0.000 0.508 30 Q N -1.434 118.415 119.800 0.083 0.000 2.152 30 Q HA -0.138 4.202 4.340 0.000 0.000 0.206 30 Q C 2.120 178.053 176.000 -0.111 0.000 0.985 30 Q CA 2.330 58.088 55.803 -0.075 0.000 0.863 30 Q CB -0.271 28.318 28.738 -0.248 0.000 0.904 30 Q HN 0.802 nan 8.270 nan 0.000 0.422 31 Y N 0.360 120.698 120.300 0.064 0.000 2.130 31 Y HA -0.129 4.421 4.550 0.000 0.000 0.287 31 Y C 2.017 177.950 175.900 0.055 0.000 1.124 31 Y CA 1.155 59.283 58.100 0.047 0.000 1.118 31 Y CB -0.223 38.267 38.460 0.049 0.000 0.994 31 Y HN -0.021 nan 8.280 nan 0.000 0.497 32 K N -0.031 120.517 120.400 0.246 0.000 2.113 32 K HA -0.207 4.113 4.320 0.000 0.000 0.208 32 K C 2.161 178.844 176.600 0.138 0.000 1.047 32 K CA 1.574 57.965 56.287 0.173 0.000 0.928 32 K CB -0.221 32.372 32.500 0.156 0.000 0.716 32 K HN 0.274 nan 8.250 nan 0.000 0.446 33 R N 0.073 120.648 120.500 0.126 0.000 2.115 33 R HA 0.006 4.346 4.340 0.000 0.000 0.226 33 R C 2.338 178.690 176.300 0.087 0.000 1.100 33 R CA 0.892 57.058 56.100 0.111 0.000 0.980 33 R CB -0.160 30.208 30.300 0.113 0.000 0.875 33 R HN 0.173 nan 8.270 nan 0.000 0.445 34 A N 1.336 124.190 122.820 0.056 0.000 1.972 34 A HA -0.179 4.141 4.320 0.000 0.000 0.219 34 A C 1.417 179.031 177.584 0.050 0.000 1.169 34 A CA 1.637 53.685 52.037 0.019 0.000 0.635 34 A CB -0.229 18.764 19.000 -0.011 0.000 0.810 34 A HN 0.143 nan 8.150 nan 0.000 0.446 35 D N -0.013 120.436 120.400 0.082 0.000 2.103 35 D HA -0.067 4.573 4.640 0.000 0.000 0.199 35 D C 1.930 178.280 176.300 0.085 0.000 0.978 35 D CA 0.818 54.867 54.000 0.081 0.000 0.829 35 D CB -0.368 40.489 40.800 0.094 0.000 0.981 35 D HN 0.408 nan 8.370 nan 0.000 0.464 36 L N 0.626 121.910 121.223 0.101 0.000 2.127 36 L HA -0.159 4.181 4.340 0.000 0.000 0.211 36 L C 2.412 179.347 176.870 0.109 0.000 1.089 36 L CA 0.696 55.603 54.840 0.111 0.000 0.757 36 L CB -0.203 41.929 42.059 0.123 0.000 0.899 36 L HN 0.078 nan 8.230 nan 0.000 0.434 37 I N -0.696 119.942 120.570 0.113 0.000 2.286 37 I HA -0.169 4.001 4.170 0.000 0.000 0.245 37 I C 2.590 178.726 176.117 0.031 0.000 1.104 37 I CA 1.295 62.665 61.300 0.116 0.000 1.397 37 I CB -0.882 37.221 38.000 0.172 0.000 1.072 37 I HN 0.274 nan 8.210 nan 0.000 0.417 38 G N 0.263 109.091 108.800 0.046 0.000 2.462 38 G HA2 -0.242 3.718 3.960 0.000 0.000 0.220 38 G HA3 -0.242 3.718 3.960 0.000 0.000 0.220 38 G C 1.543 176.457 174.900 0.023 0.000 1.121 38 G CA 0.505 45.629 45.100 0.040 0.000 0.758 38 G HN 0.456 nan 8.290 nan 0.000 0.559 39 Q N 0.310 120.128 119.800 0.031 0.000 2.376 39 Q HA 0.133 4.473 4.340 0.000 0.000 0.206 39 Q C 1.864 177.873 176.000 0.015 0.000 0.921 39 Q CA 0.261 56.085 55.803 0.036 0.000 0.911 39 Q CB 0.247 29.025 28.738 0.067 0.000 1.032 39 Q HN 0.507 nan 8.270 nan 0.000 0.510 40 S N -0.274 115.418 115.700 -0.014 0.000 2.572 40 S HA -0.008 4.462 4.470 0.000 0.000 0.262 40 S C 1.004 175.561 174.600 -0.071 0.000 1.375 40 S CA 0.146 58.327 58.200 -0.032 0.000 0.996 40 S CB 0.981 64.121 63.200 -0.100 0.000 0.892 40 S HN 0.112 nan 8.310 nan 0.000 0.562 41 S N 0.775 116.471 115.700 -0.008 0.000 2.404 41 S HA 0.019 4.489 4.470 0.000 0.000 0.223 41 S C 1.625 176.224 174.600 -0.002 0.000 1.040 41 S CA 0.835 59.041 58.200 0.010 0.000 0.957 41 S CB -0.848 62.386 63.200 0.057 0.000 0.826 41 S HN 0.904 nan 8.310 nan 0.000 0.491 42 Y N 1.461 121.775 120.300 0.024 0.000 2.241 42 Y HA -0.090 4.460 4.550 0.000 0.000 0.286 42 Y C 1.946 177.862 175.900 0.027 0.000 1.166 42 Y CA 0.890 58.992 58.100 0.004 0.000 1.203 42 Y CB -0.552 37.883 38.460 -0.042 0.000 0.977 42 Y HN 0.197 nan 8.280 nan 0.000 0.529 43 I N 0.898 121.113 120.570 -0.592 0.000 2.830 43 I HA -0.023 4.147 4.170 0.000 0.000 0.263 43 I C 0.547 176.678 176.117 0.023 0.000 1.230 43 I CA 0.250 61.341 61.300 -0.348 0.000 1.480 43 I CB -0.487 37.264 38.000 -0.416 0.000 1.095 43 I HN 0.121 nan 8.210 nan 0.000 0.455 44 K N 1.350 121.762 120.400 0.020 0.000 2.154 44 K HA 0.219 4.539 4.320 0.000 0.000 0.264 44 K C 0.297 176.960 176.600 0.105 0.000 1.008 44 K CA -0.318 56.018 56.287 0.082 0.000 0.937 44 K CB 0.349 32.864 32.500 0.025 0.000 1.002 44 K HN 0.043 nan 8.250 nan 0.000 0.469 45 N N 1.142 119.889 118.700 0.079 0.000 2.776 45 N HA -0.170 4.570 4.740 0.000 0.000 0.249 45 N C -0.984 174.595 175.510 0.115 0.000 1.111 45 N CA 0.704 53.791 53.050 0.063 0.000 0.711 45 N CB -1.412 37.101 38.487 0.044 0.000 1.065 45 N HN 0.659 nan 8.380 nan 0.000 0.556 46 N N 0.150 118.986 118.700 0.226 0.000 2.671 46 N HA 0.316 5.056 4.740 0.000 0.000 0.303 46 N C 0.635 176.335 175.510 0.317 0.000 1.277 46 N CA -0.420 52.769 53.050 0.231 0.000 0.933 46 N CB 0.918 39.516 38.487 0.185 0.000 1.190 46 N HN -0.106 nan 8.380 nan 0.000 0.600 47 D N -0.297 120.243 120.400 0.233 0.000 2.463 47 D HA 0.174 4.815 4.640 0.000 0.000 0.237 47 D C -0.094 176.364 176.300 0.262 0.000 1.013 47 D CA 0.857 55.015 54.000 0.264 0.000 0.910 47 D CB 1.010 41.858 40.800 0.080 0.000 1.080 47 D HN 0.085 nan 8.370 nan 0.000 0.498 48 V N 1.173 121.126 119.914 0.065 0.000 2.808 48 V HA 0.387 4.507 4.120 0.000 0.000 0.308 48 V C -0.604 175.351 176.094 -0.231 0.000 1.099 48 V CA -0.827 61.436 62.300 -0.062 0.000 0.920 48 V CB 3.083 34.835 31.823 -0.117 0.000 1.014 48 V HN -0.262 nan 8.190 nan 0.000 0.425 49 V N 5.388 125.077 119.914 -0.376 0.000 2.540 49 V HA 0.548 4.668 4.120 0.000 0.000 0.302 49 V C -0.395 175.412 176.094 -0.478 0.000 1.035 49 V CA -0.439 61.553 62.300 -0.514 0.000 0.873 49 V CB 1.998 33.344 31.823 -0.795 0.000 0.992 49 V HN 0.691 nan 8.190 nan 0.000 0.428 50 I N 5.028 125.345 120.570 -0.422 0.000 2.336 50 I HA 0.451 4.621 4.170 0.000 0.000 0.292 50 I C -0.818 175.073 176.117 -0.377 0.000 0.991 50 I CA -0.186 60.950 61.300 -0.273 0.000 1.227 50 I CB 1.219 39.154 38.000 -0.108 0.000 1.366 50 I HN 0.396 nan 8.210 nan 0.000 0.466 51 F N 4.644 124.587 119.950 -0.013 0.000 2.432 51 F HA 0.478 5.005 4.527 0.000 0.000 0.329 51 F C 0.491 176.241 175.800 -0.084 0.000 1.076 51 F CA -0.492 57.478 58.000 -0.050 0.000 1.018 51 F CB 1.123 40.082 39.000 -0.068 0.000 1.201 51 F HN 0.409 nan 8.300 nan 0.000 0.489 52 N N 0.133 118.864 118.700 0.051 0.000 2.469 52 N HA 0.220 4.960 4.740 0.000 0.000 0.286 52 N C -0.798 174.501 175.510 -0.352 0.000 1.275 52 N CA -0.722 52.230 53.050 -0.164 0.000 0.790 52 N CB 1.572 39.899 38.487 -0.267 0.000 1.446 52 N HN 0.590 nan 8.380 nan 0.000 0.501 53 E N -0.284 119.553 120.200 -0.605 0.000 2.257 53 E HA -0.239 4.111 4.350 0.000 0.000 0.224 53 E C -0.694 175.362 176.600 -0.907 0.000 1.286 53 E CA 0.316 56.102 56.400 -1.024 0.000 0.716 53 E CB -1.001 28.450 29.700 -0.415 0.000 1.159 53 E HN 0.520 nan 8.360 nan 0.000 0.367 54 A N 0.397 122.791 122.820 -0.709 0.000 3.157 54 A HA 0.389 4.709 4.320 0.000 0.000 0.276 54 A C 0.549 177.949 177.584 -0.306 0.000 1.524 54 A CA -0.420 51.373 52.037 -0.406 0.000 1.236 54 A CB -0.306 18.541 19.000 -0.255 0.000 1.173 54 A HN 0.224 nan 8.150 nan 0.000 0.595 55 F N 0.181 120.092 119.950 -0.065 0.000 2.118 55 F HA 0.025 4.552 4.527 0.000 0.000 0.293 55 F C 1.211 176.983 175.800 -0.047 0.000 1.102 55 F CA 0.517 58.493 58.000 -0.040 0.000 1.247 55 F CB -0.559 38.411 39.000 -0.050 0.000 1.017 55 F HN 0.496 nan 8.300 nan 0.000 0.475 56 D N 0.556 121.017 120.400 0.101 0.000 2.458 56 D HA -0.027 4.613 4.640 0.000 0.000 0.243 56 D C 1.093 177.397 176.300 0.005 0.000 1.146 56 D CA 0.161 54.177 54.000 0.027 0.000 0.877 56 D CB 0.481 41.241 40.800 -0.067 0.000 1.176 56 D HN -0.051 nan 8.370 nan 0.000 0.461 57 N N 3.110 121.833 118.700 0.038 0.000 2.069 57 N HA -0.119 4.621 4.740 0.000 0.000 0.191 57 N C 1.833 177.369 175.510 0.043 0.000 1.031 57 N CA 1.279 54.355 53.050 0.043 0.000 0.852 57 N CB -0.778 37.743 38.487 0.058 0.000 1.018 57 N HN 0.595 nan 8.380 nan 0.000 0.423 58 G N 0.851 109.698 108.800 0.078 0.000 2.552 58 G HA2 -0.180 3.780 3.960 0.000 0.000 0.216 58 G HA3 -0.180 3.780 3.960 0.000 0.000 0.216 58 G C 1.639 176.622 174.900 0.138 0.000 1.240 58 G CA 1.674 46.885 45.100 0.185 0.000 0.796 58 G HN 0.474 nan 8.290 nan 0.000 0.568 59 A N 0.134 122.878 122.820 -0.126 0.000 2.024 59 A HA 0.016 4.336 4.320 0.000 0.000 0.220 59 A C 2.647 180.157 177.584 -0.123 0.000 1.164 59 A CA 2.224 54.135 52.037 -0.211 0.000 0.643 59 A CB -0.628 18.083 19.000 -0.481 0.000 0.806 59 A HN 0.334 nan 8.150 nan 0.000 0.451 60 S N -0.547 115.088 115.700 -0.108 0.000 2.359 60 S HA -0.189 4.281 4.470 0.000 0.000 0.224 60 S C 1.784 176.329 174.600 -0.092 0.000 1.035 60 S CA 1.777 59.908 58.200 -0.115 0.000 1.018 60 S CB -0.363 62.801 63.200 -0.061 0.000 0.876 60 S HN 0.709 nan 8.310 nan 0.000 0.448 61 D N 0.492 120.875 120.400 -0.028 0.000 2.091 61 D HA -0.047 4.593 4.640 0.000 0.000 0.199 61 D C 2.002 178.297 176.300 -0.007 0.000 0.980 61 D CA 1.006 54.999 54.000 -0.011 0.000 0.831 61 D CB -0.167 40.646 40.800 0.023 0.000 0.987 61 D HN 0.060 nan 8.370 nan 0.000 0.460 62 K N 0.203 120.625 120.400 0.037 0.000 2.077 62 K HA -0.194 4.126 4.320 0.000 0.000 0.213 62 K C 1.941 178.537 176.600 -0.008 0.000 1.051 62 K CA 1.095 57.413 56.287 0.051 0.000 0.929 62 K CB -0.795 31.793 32.500 0.147 0.000 0.715 62 K HN 0.169 nan 8.250 nan 0.000 0.451 63 L N 0.450 121.626 121.223 -0.077 0.000 1.973 63 L HA -0.045 4.295 4.340 0.000 0.000 0.208 63 L C 2.033 178.815 176.870 -0.146 0.000 1.073 63 L CA 1.686 56.429 54.840 -0.161 0.000 0.746 63 L CB -0.811 41.037 42.059 -0.352 0.000 0.891 63 L HN 0.302 nan 8.230 nan 0.000 0.433 64 L N -0.724 120.397 121.223 -0.169 0.000 2.137 64 L HA -0.272 4.069 4.340 0.000 0.000 0.213 64 L C 2.706 179.569 176.870 -0.011 0.000 1.085 64 L CA 1.537 56.329 54.840 -0.080 0.000 0.760 64 L CB -0.759 41.260 42.059 -0.066 0.000 0.893 64 L HN 0.469 nan 8.230 nan 0.000 0.434 65 S N 0.074 115.764 115.700 -0.016 0.000 2.338 65 S HA -0.148 4.322 4.470 0.000 0.000 0.218 65 S C 1.761 176.373 174.600 0.020 0.000 1.032 65 S CA 1.456 59.658 58.200 0.003 0.000 0.999 65 S CB -0.147 63.055 63.200 0.002 0.000 0.905 65 S HN 0.454 nan 8.310 nan 0.000 0.439 66 N N 1.489 120.202 118.700 0.021 0.000 2.091 66 N HA -0.124 4.616 4.740 0.000 0.000 0.193 66 N C 1.526 177.077 175.510 0.068 0.000 1.021 66 N CA 1.761 54.834 53.050 0.038 0.000 0.862 66 N CB -0.852 37.656 38.487 0.036 0.000 1.018 66 N HN 0.555 nan 8.380 nan 0.000 0.429 67 V N -1.935 118.042 119.914 0.104 0.000 3.577 67 V HA 0.246 4.366 4.120 0.000 0.000 0.294 67 V C 1.692 177.916 176.094 0.217 0.000 1.317 67 V CA 0.282 62.706 62.300 0.207 0.000 1.169 67 V CB -0.407 31.587 31.823 0.286 0.000 1.011 67 V HN 0.060 nan 8.190 nan 0.000 0.426 68 K N 0.809 121.275 120.400 0.110 0.000 2.155 68 K HA -0.036 4.284 4.320 0.000 0.000 0.203 68 K C 2.123 178.746 176.600 0.037 0.000 1.052 68 K CA 1.001 57.332 56.287 0.073 0.000 0.948 68 K CB -0.017 32.496 32.500 0.021 0.000 0.728 68 K HN 0.473 nan 8.250 nan 0.000 0.448 69 K N 0.559 120.970 120.400 0.018 0.000 2.020 69 K HA -0.237 4.083 4.320 0.000 0.000 0.212 69 K C 2.084 178.643 176.600 -0.069 0.000 1.050 69 K CA 1.935 58.207 56.287 -0.025 0.000 0.929 69 K CB -0.083 32.404 32.500 -0.022 0.000 0.714 69 K HN 0.317 nan 8.250 nan 0.000 0.443 70 E N -0.396 119.741 120.200 -0.106 0.000 2.122 70 E HA -0.083 4.267 4.350 0.000 0.000 0.190 70 E C -0.218 176.071 176.600 -0.519 0.000 0.977 70 E CA 0.463 56.654 56.400 -0.349 0.000 0.820 70 E CB 0.323 29.732 29.700 -0.484 0.000 0.770 70 E HN 0.245 nan 8.360 nan 0.000 0.462 71 Y N -0.297 120.031 120.300 0.047 0.000 2.915 71 Y HA 0.309 4.859 4.550 0.000 0.000 0.350 71 Y C -2.120 173.832 175.900 0.085 0.000 1.061 71 Y CA -2.466 55.687 58.100 0.088 0.000 1.179 71 Y CB 1.195 39.712 38.460 0.094 0.000 1.180 71 Y HN 0.110 nan 8.280 nan 0.000 0.605 72 P HA -0.162 nan 4.420 nan 0.000 0.217 72 P C -0.451 176.785 177.300 -0.106 0.000 1.150 72 P CA 1.476 64.541 63.100 -0.058 0.000 0.832 72 P CB 0.105 31.651 31.700 -0.257 0.000 0.787 73 Y N 0.377 120.710 120.300 0.054 0.000 2.452 73 Y HA 0.270 4.820 4.550 0.000 0.000 0.348 73 Y C 1.097 177.022 175.900 0.042 0.000 0.985 73 Y CA -0.248 57.874 58.100 0.037 0.000 1.214 73 Y CB -0.007 38.477 38.460 0.040 0.000 1.136 73 Y HN -0.002 nan 8.280 nan 0.000 0.523 74 Q N 1.176 121.032 119.800 0.094 0.000 2.496 74 Q HA 0.584 4.924 4.340 0.000 0.000 0.286 74 Q C -0.465 175.513 176.000 -0.037 0.000 1.103 74 Q CA -1.227 54.606 55.803 0.050 0.000 0.813 74 Q CB 2.427 31.183 28.738 0.029 0.000 1.444 74 Q HN 0.677 nan 8.270 nan 0.000 0.443 75 T N -2.510 112.003 114.554 -0.069 0.000 2.949 75 T HA 0.679 5.029 4.350 0.000 0.000 0.287 75 T C -2.481 172.024 174.700 -0.325 0.000 1.034 75 T CA -1.985 59.953 62.100 -0.270 0.000 1.018 75 T CB 1.251 70.022 68.868 -0.162 0.000 1.135 75 T HN 0.193 nan 8.240 nan 0.000 0.532 76 P HA 0.358 nan 4.420 nan 0.000 0.286 76 P C -0.746 176.602 177.300 0.079 0.000 1.293 76 P CA -0.723 62.181 63.100 -0.328 0.000 0.770 76 P CB 0.236 31.610 31.700 -0.543 0.000 1.206 77 V N 1.391 121.428 119.914 0.205 0.000 2.461 77 V HA 0.064 4.184 4.120 0.000 0.000 0.275 77 V C 0.546 176.898 176.094 0.430 0.000 1.047 77 V CA -0.611 61.854 62.300 0.275 0.000 0.955 77 V CB 0.502 32.417 31.823 0.154 0.000 0.988 77 V HN 0.387 nan 8.190 nan 0.000 0.471 78 L N 6.064 127.518 121.223 0.384 0.000 2.678 78 L HA 0.295 4.635 4.340 0.000 0.000 0.285 78 L C 1.270 178.216 176.870 0.127 0.000 1.233 78 L CA 1.735 56.675 54.840 0.167 0.000 0.920 78 L CB -0.301 41.772 42.059 0.023 0.000 1.176 78 L HN 1.042 nan 8.230 nan 0.000 0.495 79 G N 3.413 112.248 108.800 0.058 0.000 2.168 79 G HA2 -0.394 3.566 3.960 0.000 0.000 0.257 79 G HA3 -0.394 3.566 3.960 0.000 0.000 0.257 79 G C 1.208 176.236 174.900 0.213 0.000 0.997 79 G CA 0.863 46.049 45.100 0.144 0.000 0.708 79 G HN 0.896 nan 8.290 nan 0.000 0.520 80 R N 0.360 121.030 120.500 0.284 0.000 2.057 80 R HA 0.320 4.660 4.340 0.000 0.000 0.224 80 R C 1.621 178.092 176.300 0.286 0.000 1.136 80 R CA 1.770 58.012 56.100 0.237 0.000 0.968 80 R CB 0.011 30.435 30.300 0.206 0.000 0.863 80 R HN 0.861 nan 8.270 nan 0.000 0.433 81 S N -2.009 113.904 115.700 0.355 0.000 2.671 81 S HA 0.165 4.635 4.470 0.000 0.000 0.277 81 S C -0.168 174.580 174.600 0.247 0.000 1.165 81 S CA -0.968 57.417 58.200 0.308 0.000 0.822 81 S CB 1.729 65.045 63.200 0.194 0.000 1.150 81 S HN 0.252 nan 8.310 nan 0.000 0.479 82 Q N 0.620 120.454 119.800 0.056 0.000 2.360 82 Q HA 0.241 4.581 4.340 0.000 0.000 0.202 82 Q C -0.100 175.979 176.000 0.133 0.000 0.915 82 Q CA 0.058 55.830 55.803 -0.052 0.000 0.943 82 Q CB 0.255 28.836 28.738 -0.263 0.000 1.064 82 Q HN 0.676 nan 8.270 nan 0.000 0.511 83 S N -0.089 115.690 115.700 0.132 0.000 2.565 83 S HA 0.496 4.967 4.470 0.000 0.000 0.274 83 S C 1.080 175.667 174.600 -0.022 0.000 1.309 83 S CA -0.003 58.235 58.200 0.063 0.000 1.043 83 S CB 1.386 64.603 63.200 0.029 0.000 0.939 83 S HN 0.498 nan 8.310 nan 0.000 0.504 84 G N 0.767 109.521 108.800 -0.077 0.000 2.176 84 G HA2 -0.232 3.728 3.960 0.000 0.000 0.253 84 G HA3 -0.232 3.728 3.960 0.000 0.000 0.253 84 G C -0.377 174.328 174.900 -0.326 0.000 0.979 84 G CA -0.372 44.590 45.100 -0.229 0.000 0.641 84 G HN 0.657 nan 8.290 nan 0.000 0.530 85 W N 0.899 122.195 121.300 -0.006 0.000 2.433 85 W HA 0.630 5.290 4.660 0.000 0.000 0.315 85 W C 0.712 177.236 176.519 0.010 0.000 1.087 85 W CA -0.752 56.593 57.345 -0.000 0.000 1.205 85 W CB 1.123 30.562 29.460 -0.035 0.000 1.288 85 W HN -0.077 nan 8.180 nan 0.000 0.504 86 D N 1.432 122.006 120.400 0.291 0.000 2.263 86 D HA -0.098 4.542 4.640 0.000 0.000 0.208 86 D C 0.270 176.675 176.300 0.176 0.000 0.971 86 D CA 1.468 55.587 54.000 0.198 0.000 0.867 86 D CB 0.339 41.258 40.800 0.198 0.000 0.929 86 D HN 0.253 nan 8.370 nan 0.000 0.492 87 K N -1.459 119.059 120.400 0.196 0.000 2.598 87 K HA 0.237 4.557 4.320 0.000 0.000 0.271 87 K C -1.706 174.895 176.600 0.002 0.000 0.947 87 K CA -0.419 55.927 56.287 0.099 0.000 0.854 87 K CB 1.825 34.400 32.500 0.125 0.000 1.401 87 K HN -0.289 nan 8.250 nan 0.000 0.415 88 T N 2.917 117.416 114.554 -0.092 0.000 3.009 88 T HA 0.226 4.576 4.350 0.000 0.000 0.346 88 T C -1.083 173.481 174.700 -0.227 0.000 1.092 88 T CA -0.802 61.149 62.100 -0.249 0.000 1.080 88 T CB 0.551 69.205 68.868 -0.356 0.000 1.037 88 T HN 0.571 nan 8.240 nan 0.000 0.487 89 E N 1.829 121.872 120.200 -0.262 0.000 2.299 89 E HA 0.812 5.162 4.350 0.000 0.000 0.260 89 E C 0.412 176.661 176.600 -0.585 0.000 0.944 89 E CA -1.288 54.945 56.400 -0.277 0.000 0.815 89 E CB 1.800 31.439 29.700 -0.101 0.000 1.252 89 E HN 0.690 nan 8.360 nan 0.000 0.418 90 G N 0.390 108.868 108.800 -0.536 0.000 2.660 90 G HA2 -0.238 3.722 3.960 0.000 0.000 0.215 90 G HA3 -0.238 3.722 3.960 0.000 0.000 0.215 90 G C -0.300 174.455 174.900 -0.242 0.000 1.345 90 G CA -0.215 44.532 45.100 -0.588 0.000 0.877 90 G HN 0.469 nan 8.290 nan 0.000 0.549 91 S N 0.508 116.123 115.700 -0.142 0.000 3.456 91 S HA 0.292 4.762 4.470 0.000 0.000 0.229 91 S C 0.215 174.789 174.600 -0.044 0.000 1.416 91 S CA 0.115 58.283 58.200 -0.054 0.000 1.197 91 S CB -0.433 62.757 63.200 -0.015 0.000 1.201 91 S HN 0.753 nan 8.310 nan 0.000 0.479 92 Y N 2.323 122.525 120.300 -0.164 0.000 2.620 92 Y HA 0.253 4.803 4.550 0.000 0.000 0.330 92 Y C 0.407 176.253 175.900 -0.090 0.000 1.186 92 Y CA 0.318 58.329 58.100 -0.147 0.000 1.467 92 Y CB 0.354 38.709 38.460 -0.175 0.000 1.262 92 Y HN 0.263 nan 8.280 nan 0.000 0.550 93 S N 3.264 118.556 115.700 -0.681 0.000 2.536 93 S HA 0.409 4.879 4.470 0.000 0.000 0.298 93 S C 0.225 174.416 174.600 -0.682 0.000 1.083 93 S CA -0.526 57.394 58.200 -0.466 0.000 0.995 93 S CB 1.765 64.815 63.200 -0.250 0.000 1.058 93 S HN 0.816 nan 8.310 nan 0.000 0.488 94 S N 1.327 116.860 115.700 -0.278 0.000 2.470 94 S HA 0.009 4.479 4.470 0.000 0.000 0.222 94 S C 1.600 176.135 174.600 -0.108 0.000 1.024 94 S CA 0.977 59.096 58.200 -0.135 0.000 0.931 94 S CB 0.001 63.225 63.200 0.041 0.000 0.791 94 S HN 0.932 nan 8.310 nan 0.000 0.513 95 T N 0.922 115.413 114.554 -0.106 0.000 3.235 95 T HA 0.293 4.643 4.350 0.000 0.000 0.251 95 T C 0.378 175.022 174.700 -0.094 0.000 1.060 95 T CA -0.373 61.681 62.100 -0.077 0.000 0.949 95 T CB -0.783 68.051 68.868 -0.056 0.000 1.020 95 T HN 0.126 nan 8.240 nan 0.000 0.564 96 V N -1.726 118.111 119.914 -0.129 0.000 2.837 96 V HA 0.886 5.006 4.120 0.000 0.000 0.310 96 V C 1.739 177.769 176.094 -0.106 0.000 1.059 96 V CA -0.678 61.548 62.300 -0.123 0.000 1.004 96 V CB 0.515 32.251 31.823 -0.145 0.000 1.045 96 V HN 0.202 nan 8.190 nan 0.000 0.465 97 A N 1.292 124.047 122.820 -0.109 0.000 1.845 97 A HA 0.010 4.330 4.320 0.000 0.000 0.215 97 A C 1.181 178.708 177.584 -0.095 0.000 1.195 97 A CA 1.972 53.947 52.037 -0.104 0.000 0.616 97 A CB -0.456 18.465 19.000 -0.131 0.000 0.832 97 A HN 1.011 nan 8.150 nan 0.000 0.443 98 E N -0.910 119.218 120.200 -0.119 0.000 2.339 98 E HA 0.452 4.802 4.350 0.000 0.000 0.262 98 E C -0.942 175.638 176.600 -0.034 0.000 0.934 98 E CA -0.359 55.981 56.400 -0.101 0.000 0.802 98 E CB 1.302 30.838 29.700 -0.274 0.000 1.275 98 E HN 0.482 nan 8.360 nan 0.000 0.427 99 D N -0.412 120.041 120.400 0.087 0.000 2.469 99 D HA 0.298 4.938 4.640 0.000 0.000 0.278 99 D C 1.040 177.498 176.300 0.264 0.000 1.231 99 D CA -0.249 53.840 54.000 0.147 0.000 1.075 99 D CB 0.036 40.950 40.800 0.189 0.000 1.121 99 D HN 0.457 nan 8.370 nan 0.000 0.571 100 G N -2.499 106.439 108.800 0.231 0.000 2.712 100 G HA2 0.285 4.245 3.960 0.000 0.000 0.212 100 G HA3 0.285 4.245 3.960 0.000 0.000 0.212 100 G C 1.215 176.307 174.900 0.320 0.000 1.142 100 G CA 0.027 45.284 45.100 0.261 0.000 0.789 100 G HN 1.081 nan 8.290 nan 0.000 0.535 101 G N -0.963 107.964 108.800 0.212 0.000 2.258 101 G HA2 -0.201 3.759 3.960 0.000 0.000 0.274 101 G HA3 -0.201 3.759 3.960 0.000 0.000 0.274 101 G C 0.024 174.857 174.900 -0.112 0.000 1.021 101 G CA 0.454 45.424 45.100 -0.216 0.000 0.798 101 G HN 0.778 nan 8.290 nan 0.000 0.507 102 V N -0.187 119.766 119.914 0.065 0.000 2.495 102 V HA 0.905 5.025 4.120 0.000 0.000 0.298 102 V C 0.376 176.575 176.094 0.176 0.000 1.031 102 V CA -0.040 62.330 62.300 0.115 0.000 0.871 102 V CB 1.652 33.562 31.823 0.145 0.000 0.988 102 V HN 1.351 nan 8.190 nan 0.000 0.432 103 A N 5.375 128.317 122.820 0.203 0.000 2.587 103 A HA 0.937 5.257 4.320 0.000 0.000 0.293 103 A C -1.365 176.353 177.584 0.223 0.000 1.087 103 A CA -0.540 51.638 52.037 0.234 0.000 0.692 103 A CB 1.603 20.721 19.000 0.197 0.000 1.291 103 A HN 0.694 nan 8.150 nan 0.000 0.407 104 I N 1.543 122.220 120.570 0.178 0.000 2.465 104 I HA 0.548 4.718 4.170 0.000 0.000 0.291 104 I C -0.103 176.073 176.117 0.098 0.000 1.014 104 I CA -1.015 60.346 61.300 0.101 0.000 1.093 104 I CB 1.994 40.043 38.000 0.083 0.000 1.267 104 I HN 0.642 nan 8.210 nan 0.000 0.431 105 V N 2.219 122.170 119.914 0.061 0.000 3.096 105 V HA 0.907 5.027 4.120 0.000 0.000 0.319 105 V C -0.346 175.802 176.094 0.090 0.000 1.103 105 V CA -0.453 61.907 62.300 0.100 0.000 1.016 105 V CB 1.909 33.813 31.823 0.135 0.000 1.090 105 V HN 0.789 nan 8.190 nan 0.000 0.449 106 S N 0.013 115.869 115.700 0.259 0.000 2.542 106 S HA 0.411 4.881 4.470 0.000 0.000 0.276 106 S C 0.119 174.977 174.600 0.430 0.000 1.148 106 S CA -0.120 58.272 58.200 0.319 0.000 0.886 106 S CB 2.035 65.341 63.200 0.177 0.000 1.109 106 S HN 1.087 nan 8.310 nan 0.000 0.458 107 K N 2.171 122.818 120.400 0.412 0.000 2.103 107 K HA 0.135 4.455 4.320 0.000 0.000 0.204 107 K C -0.277 176.285 176.600 -0.063 0.000 1.052 107 K CA 1.133 57.496 56.287 0.127 0.000 0.945 107 K CB -0.074 32.436 32.500 0.017 0.000 0.722 107 K HN 0.659 nan 8.250 nan 0.000 0.443 108 Y N 0.587 120.809 120.300 -0.130 0.000 2.453 108 Y HA 0.321 4.871 4.550 0.000 0.000 0.326 108 Y C -2.103 173.325 175.900 -0.786 0.000 1.186 108 Y CA -3.378 54.499 58.100 -0.371 0.000 1.200 108 Y CB 0.697 39.027 38.460 -0.217 0.000 1.247 108 Y HN -0.046 nan 8.280 nan 0.000 0.482 109 P HA 0.033 nan 4.420 nan 0.000 0.265 109 P C -0.706 176.410 177.300 -0.306 0.000 1.193 109 P CA 0.420 62.903 63.100 -1.030 0.000 0.765 109 P CB 0.415 31.851 31.700 -0.439 0.000 0.823 110 I N 3.930 124.468 120.570 -0.053 0.000 2.291 110 I HA 0.140 4.310 4.170 0.000 0.000 0.290 110 I C 1.436 177.576 176.117 0.038 0.000 1.050 110 I CA -0.111 61.199 61.300 0.015 0.000 1.245 110 I CB 0.585 38.633 38.000 0.080 0.000 1.405 110 I HN 0.304 nan 8.210 nan 0.000 0.478 111 K N 4.005 124.409 120.400 0.007 0.000 2.296 111 K HA 0.050 4.370 4.320 0.000 0.000 0.200 111 K C 0.473 177.120 176.600 0.077 0.000 1.048 111 K CA 0.777 57.088 56.287 0.039 0.000 0.966 111 K CB 0.357 32.871 32.500 0.023 0.000 0.754 111 K HN 0.556 nan 8.250 nan 0.000 0.466 112 E N 0.974 121.225 120.200 0.086 0.000 2.321 112 E HA 0.116 4.466 4.350 0.000 0.000 0.281 112 E C -1.850 174.853 176.600 0.173 0.000 0.910 112 E CA -0.735 55.763 56.400 0.164 0.000 0.770 112 E CB 1.339 31.196 29.700 0.263 0.000 1.225 112 E HN -0.040 nan 8.360 nan 0.000 0.417 113 K N 4.865 125.409 120.400 0.240 0.000 2.471 113 K HA 0.601 4.921 4.320 0.000 0.000 0.252 113 K C -0.867 176.053 176.600 0.533 0.000 0.938 113 K CA -0.744 55.746 56.287 0.338 0.000 0.796 113 K CB 1.501 34.136 32.500 0.225 0.000 1.161 113 K HN 0.355 nan 8.250 nan 0.000 0.425 114 I N 2.831 123.732 120.570 0.552 0.000 2.582 114 I HA 0.179 4.349 4.170 0.000 0.000 0.292 114 I C -0.630 175.451 176.117 -0.060 0.000 1.066 114 I CA -0.967 60.536 61.300 0.339 0.000 1.053 114 I CB 2.604 40.852 38.000 0.413 0.000 1.241 114 I HN 0.741 nan 8.210 nan 0.000 0.421 115 Q N 5.180 124.653 119.800 -0.545 0.000 2.297 115 Q HA 0.560 4.900 4.340 0.000 0.000 0.268 115 Q C -1.211 174.364 176.000 -0.708 0.000 1.045 115 Q CA -0.752 54.493 55.803 -0.930 0.000 0.861 115 Q CB 2.887 30.617 28.738 -1.679 0.000 1.344 115 Q HN 0.574 nan 8.270 nan 0.000 0.452 116 H N 1.211 119.693 119.070 -0.979 0.000 3.096 116 H HA 0.338 4.894 4.556 0.000 0.000 0.335 116 H C -1.863 172.963 175.328 -0.837 0.000 0.990 116 H CA -0.478 54.990 56.048 -0.967 0.000 1.393 116 H CB 1.807 30.566 29.762 -1.671 0.000 1.742 116 H HN 0.565 nan 8.280 nan 0.000 0.501 117 V N 6.698 126.309 119.914 -0.505 0.000 2.406 117 V HA 0.137 4.257 4.120 0.000 0.000 0.272 117 V C 0.276 176.304 176.094 -0.109 0.000 1.043 117 V CA -0.522 61.595 62.300 -0.305 0.000 0.915 117 V CB 0.116 31.835 31.823 -0.174 0.000 0.988 117 V HN 0.464 nan 8.190 nan 0.000 0.466 118 F N 4.000 124.022 119.950 0.119 0.000 2.629 118 F HA 0.072 4.599 4.527 0.000 0.000 0.369 118 F C 1.585 177.436 175.800 0.084 0.000 1.125 118 F CA 0.122 58.221 58.000 0.165 0.000 1.330 118 F CB 0.237 39.306 39.000 0.115 0.000 1.071 118 F HN 0.501 nan 8.300 nan 0.000 0.595 119 K N 0.673 121.256 120.400 0.306 0.000 2.167 119 K HA 0.026 4.347 4.320 0.000 0.000 0.203 119 K C 0.417 177.092 176.600 0.124 0.000 1.052 119 K CA 0.740 57.121 56.287 0.156 0.000 0.956 119 K CB -0.007 32.574 32.500 0.134 0.000 0.735 119 K HN 0.496 nan 8.250 nan 0.000 0.451 120 S N 0.366 116.145 115.700 0.132 0.000 2.585 120 S HA 0.571 5.041 4.470 0.000 0.000 0.277 120 S C 0.043 174.690 174.600 0.079 0.000 1.241 120 S CA -0.856 57.388 58.200 0.072 0.000 1.041 120 S CB 1.917 65.126 63.200 0.014 0.000 0.987 120 S HN 0.333 nan 8.310 nan 0.000 0.512 121 G N 0.063 108.903 108.800 0.067 0.000 2.728 121 G HA2 0.455 4.415 3.960 0.000 0.000 0.294 121 G HA3 0.455 4.415 3.960 0.000 0.000 0.294 121 G C -1.027 173.919 174.900 0.076 0.000 1.398 121 G CA -0.513 44.627 45.100 0.068 0.000 1.183 121 G HN 0.859 nan 8.290 nan 0.000 0.578 122 c N 1.579 120.226 118.600 0.078 0.000 2.382 122 c HA 0.821 5.391 4.570 0.000 0.000 0.363 122 c C 1.590 175.734 174.090 0.091 0.000 1.213 122 c CA 0.598 56.987 56.329 0.100 0.000 2.363 122 c CB 0.153 42.728 42.510 0.107 0.000 2.397 122 c HN 1.165 nan 8.230 nan 0.000 0.573 123 G N 2.347 111.205 108.800 0.097 0.000 2.583 123 G HA2 0.183 4.143 3.960 0.000 0.000 0.230 123 G HA3 0.183 4.143 3.960 0.000 0.000 0.230 123 G C 0.329 175.386 174.900 0.262 0.000 1.249 123 G CA 0.806 45.996 45.100 0.149 0.000 0.857 123 G HN 1.112 nan 8.290 nan 0.000 0.569 124 F N -0.575 119.368 119.950 -0.012 0.000 2.574 124 F HA -0.281 4.246 4.527 0.000 0.000 0.630 124 F C 1.734 177.514 175.800 -0.033 0.000 0.496 124 F CA 2.220 60.211 58.000 -0.016 0.000 0.836 124 F CB -0.736 38.262 39.000 -0.003 0.000 1.679 124 F HN 0.552 nan 8.300 nan 0.000 0.260 125 D N -0.361 120.129 120.400 0.150 0.000 2.367 125 D HA 0.033 4.673 4.640 0.000 0.000 0.207 125 D C 1.689 178.006 176.300 0.029 0.000 1.034 125 D CA 1.075 55.113 54.000 0.064 0.000 0.861 125 D CB -0.203 40.633 40.800 0.060 0.000 0.943 125 D HN 0.512 nan 8.370 nan 0.000 0.515 126 N N -0.043 118.676 118.700 0.032 0.000 2.325 126 N HA -0.106 4.634 4.740 0.000 0.000 0.182 126 N C 0.221 175.718 175.510 -0.021 0.000 1.088 126 N CA 0.169 53.232 53.050 0.021 0.000 0.879 126 N CB 0.049 38.559 38.487 0.039 0.000 0.983 126 N HN -0.149 nan 8.380 nan 0.000 0.471 127 D N 1.266 121.635 120.400 -0.053 0.000 2.982 127 D HA 0.086 4.726 4.640 0.000 0.000 0.238 127 D C -0.668 175.568 176.300 -0.106 0.000 1.168 127 D CA 0.028 53.971 54.000 -0.095 0.000 0.947 127 D CB -0.554 40.158 40.800 -0.147 0.000 1.147 127 D HN 0.403 nan 8.370 nan 0.000 0.450 128 S N -0.430 115.222 115.700 -0.081 0.000 2.615 128 S HA 0.301 4.771 4.470 0.000 0.000 0.268 128 S C -0.454 174.111 174.600 -0.059 0.000 1.146 128 S CA -1.065 57.086 58.200 -0.082 0.000 0.818 128 S CB 0.682 63.829 63.200 -0.087 0.000 1.111 128 S HN -0.027 nan 8.310 nan 0.000 0.465 129 N N 1.110 119.776 118.700 -0.058 0.000 2.575 129 N HA 0.270 5.010 4.740 0.000 0.000 0.275 129 N C -0.657 174.842 175.510 -0.019 0.000 1.202 129 N CA -0.154 52.852 53.050 -0.075 0.000 0.945 129 N CB 0.052 38.456 38.487 -0.140 0.000 1.247 129 N HN 0.480 nan 8.380 nan 0.000 0.510 130 K N -0.105 120.329 120.400 0.058 0.000 2.414 130 K HA 0.351 4.671 4.320 0.000 0.000 0.272 130 K C 0.892 177.462 176.600 -0.050 0.000 0.993 130 K CA 0.155 56.514 56.287 0.119 0.000 0.964 130 K CB 0.643 33.268 32.500 0.209 0.000 0.925 130 K HN 0.332 nan 8.250 nan 0.000 0.487 131 G N 1.366 109.977 108.800 -0.315 0.000 2.498 131 G HA2 0.350 4.310 3.960 0.000 0.000 0.181 131 G HA3 0.350 4.310 3.960 0.000 0.000 0.181 131 G C -1.818 172.703 174.900 -0.633 0.000 1.169 131 G CA -0.731 43.598 45.100 -1.286 0.000 0.992 131 G HN 0.557 nan 8.290 nan 0.000 0.490 132 F N -0.999 118.604 119.950 -0.579 0.000 2.626 132 F HA 0.858 5.385 4.527 0.000 0.000 0.311 132 F C -1.009 174.661 175.800 -0.217 0.000 1.088 132 F CA -1.464 56.379 58.000 -0.262 0.000 0.949 132 F CB 1.870 40.754 39.000 -0.193 0.000 1.322 132 F HN 0.423 nan 8.300 nan 0.000 0.461 133 V N 2.586 122.573 119.914 0.123 0.000 2.495 133 V HA 0.369 4.489 4.120 0.000 0.000 0.298 133 V C -1.308 174.966 176.094 0.299 0.000 1.031 133 V CA -0.777 61.583 62.300 0.101 0.000 0.871 133 V CB 1.454 33.408 31.823 0.218 0.000 0.988 133 V HN 0.848 nan 8.190 nan 0.000 0.432 134 Y N 3.960 124.367 120.300 0.178 0.000 2.377 134 Y HA 0.729 5.279 4.550 0.000 0.000 0.339 134 Y C 0.149 176.224 175.900 0.291 0.000 1.011 134 Y CA -0.430 57.836 58.100 0.277 0.000 1.093 134 Y CB 1.972 40.658 38.460 0.376 0.000 1.201 134 Y HN 0.738 nan 8.280 nan 0.000 0.455 135 T N 3.742 117.935 114.554 -0.602 0.000 2.921 135 T HA 0.340 4.690 4.350 0.000 0.000 0.297 135 T C -1.295 172.971 174.700 -0.724 0.000 1.013 135 T CA -1.160 60.633 62.100 -0.512 0.000 0.990 135 T CB 1.474 70.257 68.868 -0.142 0.000 1.023 135 T HN 0.764 nan 8.240 nan 0.000 0.447 136 K N 4.026 124.135 120.400 -0.484 0.000 2.253 136 K HA 0.564 4.884 4.320 0.000 0.000 0.277 136 K C -0.938 175.527 176.600 -0.225 0.000 1.053 136 K CA -0.781 55.320 56.287 -0.310 0.000 0.892 136 K CB 0.474 32.976 32.500 0.003 0.000 1.102 136 K HN 0.682 nan 8.250 nan 0.000 0.469 137 I N 3.083 123.494 120.570 -0.265 0.000 2.493 137 I HA 0.209 4.379 4.170 0.000 0.000 0.298 137 I C -0.325 175.690 176.117 -0.170 0.000 0.998 137 I CA -0.827 60.368 61.300 -0.175 0.000 1.137 137 I CB 2.005 39.917 38.000 -0.147 0.000 1.310 137 I HN 0.667 nan 8.210 nan 0.000 0.445 138 E N 6.707 126.836 120.200 -0.119 0.000 2.073 138 E HA 0.266 4.616 4.350 0.000 0.000 0.269 138 E C -0.936 175.629 176.600 -0.059 0.000 0.917 138 E CA -0.717 55.631 56.400 -0.086 0.000 0.757 138 E CB 1.050 30.721 29.700 -0.048 0.000 1.111 138 E HN 0.453 nan 8.360 nan 0.000 0.410 139 K N 4.499 124.822 120.400 -0.129 0.000 2.358 139 K HA 0.261 4.581 4.320 0.000 0.000 0.260 139 K C -0.664 175.893 176.600 -0.071 0.000 0.956 139 K CA -0.408 55.762 56.287 -0.195 0.000 0.834 139 K CB 0.541 32.626 32.500 -0.691 0.000 1.102 139 K HN 0.712 nan 8.250 nan 0.000 0.431 140 N N 3.496 122.227 118.700 0.052 0.000 2.714 140 N HA -0.270 4.470 4.740 0.000 0.000 0.252 140 N C 0.519 176.039 175.510 0.017 0.000 1.014 140 N CA 0.491 53.568 53.050 0.044 0.000 0.735 140 N CB -0.874 37.631 38.487 0.029 0.000 0.924 140 N HN 1.100 nan 8.380 nan 0.000 0.540 141 G N -0.931 107.879 108.800 0.016 0.000 2.347 141 G HA2 -0.386 3.574 3.960 0.000 0.000 0.247 141 G HA3 -0.386 3.574 3.960 0.000 0.000 0.247 141 G C 0.161 175.064 174.900 0.004 0.000 1.037 141 G CA 0.911 46.018 45.100 0.012 0.000 0.622 141 G HN 0.452 nan 8.290 nan 0.000 0.521 142 K N 0.800 121.195 120.400 -0.008 0.000 2.118 142 K HA 0.429 4.749 4.320 0.000 0.000 0.264 142 K C -0.073 176.509 176.600 -0.029 0.000 1.000 142 K CA -0.495 55.788 56.287 -0.007 0.000 0.929 142 K CB 0.737 33.234 32.500 -0.004 0.000 1.021 142 K HN 0.328 nan 8.250 nan 0.000 0.463 143 N N 0.595 119.288 118.700 -0.012 0.000 2.455 143 N HA 0.284 5.024 4.740 0.000 0.000 0.280 143 N C -1.381 174.078 175.510 -0.084 0.000 1.055 143 N CA -0.458 52.550 53.050 -0.069 0.000 0.961 143 N CB 1.540 40.019 38.487 -0.014 0.000 1.121 143 N HN 0.086 nan 8.380 nan 0.000 0.476 144 V N 3.036 122.816 119.914 -0.223 0.000 3.040 144 V HA 0.424 4.545 4.120 0.000 0.000 0.312 144 V C -1.379 174.523 176.094 -0.321 0.000 1.115 144 V CA -0.549 61.687 62.300 -0.107 0.000 0.998 144 V CB 2.043 33.871 31.823 0.009 0.000 1.042 144 V HN 0.735 nan 8.190 nan 0.000 0.433 145 H N 3.531 122.675 119.070 0.123 0.000 2.689 145 H HA 0.587 5.143 4.556 0.000 0.000 0.346 145 H C -1.363 174.057 175.328 0.153 0.000 1.037 145 H CA -0.485 55.620 56.048 0.095 0.000 1.234 145 H CB 2.068 31.947 29.762 0.195 0.000 1.572 145 H HN 0.431 nan 8.280 nan 0.000 0.524 146 V N 5.434 125.424 119.914 0.126 0.000 2.487 146 V HA 0.334 4.454 4.120 0.000 0.000 0.298 146 V C 0.170 176.348 176.094 0.140 0.000 1.028 146 V CA -0.549 61.832 62.300 0.135 0.000 0.860 146 V CB 1.990 33.821 31.823 0.013 0.000 0.991 146 V HN 0.600 nan 8.190 nan 0.000 0.427 147 I N 4.006 124.701 120.570 0.209 0.000 2.382 147 I HA 0.572 4.742 4.170 0.000 0.000 0.286 147 I C 0.748 176.974 176.117 0.181 0.000 1.002 147 I CA -0.243 61.196 61.300 0.232 0.000 1.135 147 I CB 1.796 39.919 38.000 0.206 0.000 1.288 147 I HN 0.729 nan 8.210 nan 0.000 0.448 148 G N 3.243 112.155 108.800 0.186 0.000 2.389 148 G HA2 0.601 4.561 3.960 0.000 0.000 0.317 148 G HA3 0.601 4.561 3.960 0.000 0.000 0.317 148 G C -0.706 174.327 174.900 0.221 0.000 1.137 148 G CA -0.201 44.999 45.100 0.167 0.000 0.870 148 G HN 0.476 nan 8.290 nan 0.000 0.496 149 T N -1.080 113.611 114.554 0.229 0.000 2.853 149 T HA 0.518 4.868 4.350 0.000 0.000 0.311 149 T C -1.723 173.188 174.700 0.351 0.000 1.307 149 T CA -0.725 61.558 62.100 0.305 0.000 1.019 149 T CB 1.643 70.732 68.868 0.368 0.000 1.264 149 T HN 0.694 nan 8.240 nan 0.000 0.497 150 H N 2.352 121.580 119.070 0.264 0.000 3.177 150 H HA 0.421 4.977 4.556 0.000 0.000 0.314 150 H C 0.161 175.682 175.328 0.323 0.000 1.059 150 H CA -0.586 55.603 56.048 0.235 0.000 1.515 150 H CB 0.997 30.858 29.762 0.167 0.000 1.672 150 H HN 0.913 nan 8.280 nan 0.000 0.514 151 T N 1.112 115.778 114.554 0.187 0.000 2.732 151 T HA 0.016 4.366 4.350 0.000 0.000 0.287 151 T C 0.631 175.258 174.700 -0.121 0.000 0.993 151 T CA -0.804 61.316 62.100 0.033 0.000 0.966 151 T CB 1.101 69.938 68.868 -0.051 0.000 1.047 151 T HN 0.582 nan 8.240 nan 0.000 0.527 152 Q N 0.805 120.526 119.800 -0.132 0.000 2.269 152 Q HA 0.176 4.516 4.340 0.000 0.000 0.300 152 Q C -0.384 175.569 176.000 -0.079 0.000 1.070 152 Q CA 0.466 56.211 55.803 -0.096 0.000 0.957 152 Q CB -0.128 28.556 28.738 -0.091 0.000 1.131 152 Q HN 0.696 nan 8.270 nan 0.000 0.377 153 S N 3.523 119.184 115.700 -0.065 0.000 2.617 153 S HA 0.163 4.633 4.470 0.000 0.000 0.269 153 S C -0.645 173.934 174.600 -0.036 0.000 1.292 153 S CA -0.736 57.442 58.200 -0.036 0.000 1.010 153 S CB 0.611 63.809 63.200 -0.002 0.000 0.944 153 S HN 0.672 nan 8.310 nan 0.000 0.536 154 E N 1.966 122.131 120.200 -0.058 0.000 2.220 154 E HA 0.104 4.454 4.350 0.000 0.000 0.272 154 E C -0.859 175.707 176.600 -0.055 0.000 1.099 154 E CA 0.090 56.454 56.400 -0.059 0.000 0.907 154 E CB 0.327 29.973 29.700 -0.089 0.000 1.022 154 E HN 0.291 nan 8.360 nan 0.000 0.428 155 D N 1.208 121.586 120.400 -0.036 0.000 2.481 155 D HA 0.180 4.820 4.640 0.000 0.000 0.244 155 D C 0.423 176.686 176.300 -0.062 0.000 1.057 155 D CA -0.584 53.387 54.000 -0.050 0.000 0.848 155 D CB 1.853 42.638 40.800 -0.026 0.000 1.388 155 D HN 0.132 nan 8.370 nan 0.000 0.475 156 S N 2.223 117.864 115.700 -0.098 0.000 2.356 156 S HA -0.138 4.332 4.470 0.000 0.000 0.223 156 S C 1.795 176.339 174.600 -0.093 0.000 1.032 156 S CA 0.713 58.860 58.200 -0.088 0.000 1.005 156 S CB 0.028 63.167 63.200 -0.102 0.000 0.867 156 S HN 0.480 nan 8.310 nan 0.000 0.449 157 R N 0.901 121.313 120.500 -0.146 0.000 2.096 157 R HA -0.041 4.299 4.340 0.000 0.000 0.240 157 R C 1.117 177.393 176.300 -0.040 0.000 1.139 157 R CA 0.462 56.508 56.100 -0.090 0.000 0.952 157 R CB -1.792 28.469 30.300 -0.065 0.000 0.854 157 R HN 0.374 nan 8.270 nan 0.000 0.436 158 c N 1.673 120.258 118.600 -0.025 0.000 2.563 158 c HA 0.136 4.707 4.570 0.000 0.000 0.411 158 c C 1.566 175.637 174.090 -0.032 0.000 1.386 158 c CA -0.787 55.536 56.329 -0.010 0.000 1.703 158 c CB -0.626 41.905 42.510 0.035 0.000 2.596 158 c HN 0.468 nan 8.230 nan 0.000 0.605 159 G N 2.959 111.697 108.800 -0.104 0.000 2.391 159 G HA2 0.391 4.351 3.960 0.000 0.000 0.234 159 G HA3 0.391 4.351 3.960 0.000 0.000 0.234 159 G C 0.360 175.260 174.900 -0.001 0.000 1.284 159 G CA 0.112 45.145 45.100 -0.111 0.000 0.873 159 G HN 1.374 nan 8.290 nan 0.000 0.549 160 A N 1.401 124.224 122.820 0.006 0.000 2.526 160 A HA 0.511 4.831 4.320 0.000 0.000 0.267 160 A C 1.699 179.319 177.584 0.061 0.000 1.095 160 A CA 1.187 53.240 52.037 0.027 0.000 0.775 160 A CB -0.582 18.426 19.000 0.014 0.000 1.036 160 A HN 2.608 nan 8.150 nan 0.000 0.510 161 G N 1.765 110.603 108.800 0.063 0.000 2.213 161 G HA2 -0.263 3.697 3.960 0.000 0.000 0.226 161 G HA3 -0.263 3.697 3.960 0.000 0.000 0.226 161 G C 0.804 175.749 174.900 0.076 0.000 0.992 161 G CA 0.862 45.996 45.100 0.058 0.000 0.632 161 G HN 0.904 nan 8.290 nan 0.000 0.511 162 H N 0.987 120.047 119.070 -0.018 0.000 2.423 162 H HA 0.116 4.672 4.556 0.000 0.000 0.297 162 H C 2.318 177.628 175.328 -0.029 0.000 1.075 162 H CA 1.840 57.876 56.048 -0.021 0.000 1.342 162 H CB 0.004 29.758 29.762 -0.014 0.000 1.395 162 H HN 0.493 nan 8.280 nan 0.000 0.530 163 D N 0.007 120.446 120.400 0.066 0.000 2.269 163 D HA -0.253 4.387 4.640 0.000 0.000 0.191 163 D C 2.224 178.497 176.300 -0.044 0.000 1.007 163 D CA 1.761 55.763 54.000 0.004 0.000 0.855 163 D CB -0.311 40.486 40.800 -0.005 0.000 0.979 163 D HN 0.275 nan 8.370 nan 0.000 0.452 164 R N 0.682 121.155 120.500 -0.045 0.000 2.073 164 R HA -0.114 4.226 4.340 0.000 0.000 0.234 164 R C 2.099 178.336 176.300 -0.106 0.000 1.134 164 R CA 1.450 57.510 56.100 -0.067 0.000 0.952 164 R CB 0.013 30.286 30.300 -0.045 0.000 0.850 164 R HN 0.104 nan 8.270 nan 0.000 0.433 165 K N 0.126 120.444 120.400 -0.135 0.000 2.063 165 K HA -0.148 4.172 4.320 0.000 0.000 0.208 165 K C 2.106 178.587 176.600 -0.198 0.000 1.048 165 K CA 1.774 57.950 56.287 -0.186 0.000 0.928 165 K CB -0.141 32.193 32.500 -0.277 0.000 0.713 165 K HN 0.279 nan 8.250 nan 0.000 0.442 166 I N 0.433 120.878 120.570 -0.209 0.000 2.286 166 I HA -0.236 3.934 4.170 0.000 0.000 0.245 166 I C 2.423 178.426 176.117 -0.189 0.000 1.104 166 I CA 0.956 62.151 61.300 -0.175 0.000 1.397 166 I CB -0.192 37.737 38.000 -0.119 0.000 1.072 166 I HN 0.155 nan 8.210 nan 0.000 0.417 167 R N 0.743 121.139 120.500 -0.174 0.000 2.103 167 R HA -0.202 4.138 4.340 0.000 0.000 0.242 167 R C 2.409 178.584 176.300 -0.208 0.000 1.142 167 R CA 1.662 57.641 56.100 -0.202 0.000 0.960 167 R CB -0.436 29.781 30.300 -0.138 0.000 0.858 167 R HN 0.382 nan 8.270 nan 0.000 0.439 168 A N 1.291 124.013 122.820 -0.164 0.000 1.877 168 A HA -0.194 4.126 4.320 0.000 0.000 0.216 168 A C 1.921 179.417 177.584 -0.147 0.000 1.186 168 A CA 1.379 53.328 52.037 -0.147 0.000 0.620 168 A CB -0.381 18.546 19.000 -0.121 0.000 0.822 168 A HN 0.329 nan 8.150 nan 0.000 0.443 169 E N -0.357 119.757 120.200 -0.143 0.000 2.085 169 E HA -0.261 4.089 4.350 0.000 0.000 0.194 169 E C 2.287 178.810 176.600 -0.128 0.000 0.994 169 E CA 1.489 57.824 56.400 -0.108 0.000 0.801 169 E CB -0.253 29.395 29.700 -0.087 0.000 0.743 169 E HN 0.740 nan 8.360 nan 0.000 0.453 170 Q N 0.024 119.666 119.800 -0.263 0.000 2.084 170 Q HA -0.132 4.208 4.340 0.000 0.000 0.202 170 Q C 2.260 178.084 176.000 -0.294 0.000 0.978 170 Q CA 1.401 56.901 55.803 -0.505 0.000 0.844 170 Q CB -0.068 27.968 28.738 -1.169 0.000 0.898 170 Q HN 0.348 nan 8.270 nan 0.000 0.426 171 M N 0.268 119.723 119.600 -0.242 0.000 2.132 171 M HA -0.152 4.328 4.480 0.000 0.000 0.263 171 M C 1.950 178.179 176.300 -0.117 0.000 1.065 171 M CA 1.425 56.628 55.300 -0.161 0.000 1.122 171 M CB -0.312 32.188 32.600 -0.168 0.000 1.365 171 M HN 0.039 nan 8.290 nan 0.000 0.411 172 K N 0.573 120.913 120.400 -0.099 0.000 2.113 172 K HA -0.177 4.143 4.320 0.000 0.000 0.208 172 K C 1.782 178.369 176.600 -0.021 0.000 1.047 172 K CA 1.372 57.621 56.287 -0.063 0.000 0.928 172 K CB -0.227 32.242 32.500 -0.052 0.000 0.716 172 K HN 0.428 nan 8.250 nan 0.000 0.446 173 E N 0.609 120.820 120.200 0.019 0.000 2.160 173 E HA -0.178 4.172 4.350 0.000 0.000 0.195 173 E C 1.989 178.593 176.600 0.006 0.000 0.991 173 E CA 0.961 57.420 56.400 0.097 0.000 0.810 173 E CB -0.061 29.795 29.700 0.259 0.000 0.742 173 E HN 0.342 nan 8.360 nan 0.000 0.466 174 I N 0.803 121.295 120.570 -0.129 0.000 2.162 174 I HA -0.228 3.942 4.170 0.000 0.000 0.238 174 I C 2.687 178.684 176.117 -0.199 0.000 1.076 174 I CA 1.161 62.190 61.300 -0.453 0.000 1.353 174 I CB -0.449 37.245 38.000 -0.511 0.000 1.063 174 I HN 0.106 nan 8.210 nan 0.000 0.408 175 S N 0.045 115.667 115.700 -0.129 0.000 2.419 175 S HA -0.242 4.228 4.470 0.000 0.000 0.233 175 S C 1.580 176.158 174.600 -0.036 0.000 1.016 175 S CA 1.659 59.810 58.200 -0.081 0.000 0.974 175 S CB -0.450 62.699 63.200 -0.086 0.000 0.786 175 S HN 0.406 nan 8.310 nan 0.000 0.492 176 D N 0.907 121.302 120.400 -0.008 0.000 2.103 176 D HA -0.021 4.619 4.640 0.000 0.000 0.199 176 D C 1.542 177.868 176.300 0.045 0.000 0.978 176 D CA 0.812 54.824 54.000 0.020 0.000 0.829 176 D CB -0.477 40.351 40.800 0.047 0.000 0.981 176 D HN 0.399 nan 8.370 nan 0.000 0.464 177 F N 0.363 120.279 119.950 -0.058 0.000 2.192 177 F HA -0.203 4.324 4.527 0.000 0.000 0.301 177 F C 1.865 177.607 175.800 -0.097 0.000 1.079 177 F CA 1.118 59.099 58.000 -0.031 0.000 1.303 177 F CB -0.074 38.955 39.000 0.049 0.000 1.024 177 F HN -0.109 nan 8.300 nan 0.000 0.494 178 V N 0.486 120.366 119.914 -0.056 0.000 2.407 178 V HA -0.230 3.890 4.120 0.000 0.000 0.245 178 V C 2.307 178.305 176.094 -0.161 0.000 1.041 178 V CA 1.999 64.203 62.300 -0.160 0.000 1.040 178 V CB -0.578 31.192 31.823 -0.089 0.000 0.671 178 V HN 0.248 nan 8.190 nan 0.000 0.455 179 K N 0.494 120.844 120.400 -0.084 0.000 2.002 179 K HA -0.170 4.150 4.320 0.000 0.000 0.209 179 K C 2.067 178.606 176.600 -0.102 0.000 1.048 179 K CA 1.513 57.769 56.287 -0.051 0.000 0.930 179 K CB -0.255 32.225 32.500 -0.034 0.000 0.714 179 K HN 0.366 nan 8.250 nan 0.000 0.438 180 K N 0.801 121.117 120.400 -0.139 0.000 2.504 180 K HA -0.095 4.225 4.320 0.000 0.000 0.195 180 K C 1.691 178.148 176.600 -0.238 0.000 1.036 180 K CA 0.654 56.851 56.287 -0.151 0.000 0.984 180 K CB 0.108 32.541 32.500 -0.113 0.000 0.788 180 K HN -0.082 nan 8.250 nan 0.000 0.488 181 K N 1.020 121.204 120.400 -0.360 0.000 2.426 181 K HA -0.008 4.313 4.320 0.000 0.000 0.193 181 K C 0.046 176.508 176.600 -0.229 0.000 1.028 181 K CA 0.270 56.300 56.287 -0.429 0.000 1.047 181 K CB 0.057 32.115 32.500 -0.735 0.000 0.821 181 K HN -0.029 nan 8.250 nan 0.000 0.513 182 N N 0.791 119.404 118.700 -0.145 0.000 2.758 182 N HA -0.192 4.548 4.740 0.000 0.000 0.248 182 N C -1.169 174.318 175.510 -0.039 0.000 1.076 182 N CA 0.704 53.711 53.050 -0.071 0.000 0.696 182 N CB -1.288 37.161 38.487 -0.064 0.000 0.979 182 N HN 0.284 nan 8.380 nan 0.000 0.550 183 I N 0.843 121.401 120.570 -0.021 0.000 2.496 183 I HA 0.145 4.315 4.170 0.000 0.000 0.285 183 I C -1.562 174.615 176.117 0.100 0.000 1.080 183 I CA -1.406 59.890 61.300 -0.007 0.000 1.404 183 I CB 0.438 38.306 38.000 -0.221 0.000 1.403 183 I HN -0.074 nan 8.210 nan 0.000 0.539 184 P HA 0.048 nan 4.420 nan 0.000 0.264 184 P C 0.200 177.520 177.300 0.035 0.000 1.193 184 P CA -0.092 63.033 63.100 0.041 0.000 0.763 184 P CB 0.427 32.166 31.700 0.065 0.000 0.810 185 K N 1.998 122.340 120.400 -0.097 0.000 2.360 185 K HA -0.155 4.166 4.320 0.000 0.000 0.201 185 K C 1.018 177.590 176.600 -0.046 0.000 1.046 185 K CA 1.363 57.532 56.287 -0.197 0.000 0.940 185 K CB -0.181 32.188 32.500 -0.218 0.000 0.748 185 K HN 0.629 nan 8.250 nan 0.000 0.465 186 D N 0.587 120.993 120.400 0.011 0.000 2.325 186 D HA -0.026 4.614 4.640 0.000 0.000 0.225 186 D C -0.378 175.966 176.300 0.073 0.000 1.096 186 D CA 0.129 54.148 54.000 0.032 0.000 0.844 186 D CB 0.121 40.933 40.800 0.020 0.000 0.925 186 D HN 0.149 nan 8.370 nan 0.000 0.513 187 E N 0.042 120.317 120.200 0.125 0.000 2.212 187 E HA 0.333 4.683 4.350 0.000 0.000 0.268 187 E C -0.638 176.069 176.600 0.178 0.000 0.902 187 E CA -0.775 55.729 56.400 0.172 0.000 0.779 187 E CB 1.746 31.607 29.700 0.267 0.000 1.172 187 E HN -0.083 nan 8.360 nan 0.000 0.409 188 T N 1.284 115.923 114.554 0.141 0.000 2.869 188 T HA 0.225 4.575 4.350 0.000 0.000 0.295 188 T C -0.157 174.577 174.700 0.056 0.000 0.987 188 T CA -0.450 61.666 62.100 0.027 0.000 1.109 188 T CB 0.749 69.564 68.868 -0.088 0.000 0.932 188 T HN 0.099 nan 8.240 nan 0.000 0.518 189 V N 4.096 123.955 119.914 -0.091 0.000 2.349 189 V HA 0.309 4.429 4.120 0.000 0.000 0.284 189 V C -0.969 175.091 176.094 -0.057 0.000 1.014 189 V CA -0.919 61.360 62.300 -0.035 0.000 0.826 189 V CB 0.266 31.942 31.823 -0.244 0.000 1.009 189 V HN 0.801 nan 8.190 nan 0.000 0.431 190 Y N 5.036 125.384 120.300 0.080 0.000 2.299 190 Y HA 0.635 5.185 4.550 0.000 0.000 0.326 190 Y C 0.351 176.303 175.900 0.086 0.000 1.164 190 Y CA -0.365 57.780 58.100 0.074 0.000 1.234 190 Y CB 1.283 39.775 38.460 0.053 0.000 1.219 190 Y HN 0.426 nan 8.280 nan 0.000 0.497 191 I N 2.100 122.821 120.570 0.251 0.000 2.533 191 I HA 0.733 4.903 4.170 0.000 0.000 0.290 191 I C 0.015 176.259 176.117 0.212 0.000 1.056 191 I CA -0.494 60.922 61.300 0.193 0.000 1.057 191 I CB 2.205 40.289 38.000 0.139 0.000 1.240 191 I HN 0.749 nan 8.210 nan 0.000 0.423 192 G N 2.899 111.803 108.800 0.173 0.000 2.576 192 G HA2 0.779 4.739 3.960 0.000 0.000 0.290 192 G HA3 0.779 4.739 3.960 0.000 0.000 0.290 192 G C -0.961 174.027 174.900 0.146 0.000 1.442 192 G CA -0.176 45.013 45.100 0.148 0.000 0.792 192 G HN 1.061 nan 8.290 nan 0.000 0.491 193 G N -0.661 108.226 108.800 0.145 0.000 2.359 193 G HA2 0.411 4.371 3.960 0.000 0.000 0.303 193 G HA3 0.411 4.371 3.960 0.000 0.000 0.303 193 G C -1.462 173.550 174.900 0.187 0.000 1.293 193 G CA -0.052 45.131 45.100 0.138 0.000 0.964 193 G HN 0.996 nan 8.290 nan 0.000 0.531 194 D N 0.497 120.989 120.400 0.154 0.000 2.368 194 D HA 0.208 4.848 4.640 0.000 0.000 0.268 194 D C 1.572 178.071 176.300 0.330 0.000 1.298 194 D CA 0.003 54.125 54.000 0.203 0.000 0.938 194 D CB 0.244 41.087 40.800 0.071 0.000 1.101 194 D HN 0.377 nan 8.370 nan 0.000 0.509 195 L N 3.171 124.595 121.223 0.335 0.000 2.628 195 L HA 0.109 4.449 4.340 0.000 0.000 0.229 195 L C 0.706 177.696 176.870 0.200 0.000 1.137 195 L CA -0.338 54.663 54.840 0.267 0.000 0.909 195 L CB -0.393 41.818 42.059 0.253 0.000 1.137 195 L HN 0.412 nan 8.230 nan 0.000 0.470 196 N N 1.147 119.978 118.700 0.217 0.000 2.707 196 N HA -0.159 4.581 4.740 0.000 0.000 0.253 196 N C -0.805 174.775 175.510 0.117 0.000 0.998 196 N CA 0.515 53.644 53.050 0.131 0.000 0.751 196 N CB -0.899 37.629 38.487 0.068 0.000 0.920 196 N HN 0.082 nan 8.380 nan 0.000 0.539 197 V N 0.826 120.864 119.914 0.207 0.000 2.488 197 V HA 0.229 4.349 4.120 0.000 0.000 0.293 197 V C 0.377 176.669 176.094 0.329 0.000 1.027 197 V CA -1.079 61.331 62.300 0.184 0.000 0.862 197 V CB 2.059 33.926 31.823 0.073 0.000 1.008 197 V HN 0.200 nan 8.190 nan 0.000 0.428 198 N N 3.560 122.410 118.700 0.250 0.000 2.492 198 N HA 0.125 4.865 4.740 0.000 0.000 0.260 198 N C -0.070 175.640 175.510 0.333 0.000 1.215 198 N CA 0.037 53.250 53.050 0.272 0.000 0.923 198 N CB 0.972 39.554 38.487 0.159 0.000 1.092 198 N HN 0.703 nan 8.380 nan 0.000 0.448 199 K N 1.083 121.655 120.400 0.285 0.000 2.276 199 K HA 0.222 4.543 4.320 0.000 0.000 0.259 199 K C 0.574 177.079 176.600 -0.160 0.000 1.001 199 K CA 0.583 56.878 56.287 0.013 0.000 0.927 199 K CB 0.125 32.500 32.500 -0.208 0.000 0.969 199 K HN 0.700 nan 8.250 nan 0.000 0.490 200 G N 1.947 110.470 108.800 -0.461 0.000 2.395 200 G HA2 -0.264 3.696 3.960 0.000 0.000 0.300 200 G HA3 -0.264 3.696 3.960 0.000 0.000 0.300 200 G C -0.017 174.834 174.900 -0.081 0.000 0.998 200 G CA 0.952 45.890 45.100 -0.269 0.000 1.046 200 G HN 0.797 nan 8.290 nan 0.000 0.513 201 T N -4.064 110.499 114.554 0.014 0.000 2.888 201 T HA 0.773 5.123 4.350 0.000 0.000 0.288 201 T C -1.099 173.652 174.700 0.085 0.000 1.063 201 T CA -0.908 61.226 62.100 0.057 0.000 1.010 201 T CB 2.553 71.470 68.868 0.083 0.000 1.214 201 T HN -0.126 nan 8.240 nan 0.000 0.533 202 P HA -0.035 nan 4.420 nan 0.000 0.215 202 P C 1.365 178.701 177.300 0.061 0.000 1.157 202 P CA 1.094 64.223 63.100 0.048 0.000 0.868 202 P CB 0.072 31.787 31.700 0.025 0.000 0.788 203 E N -1.422 118.814 120.200 0.059 0.000 2.118 203 E HA -0.215 4.135 4.350 0.000 0.000 0.195 203 E C 1.821 178.442 176.600 0.035 0.000 0.992 203 E CA 0.662 57.080 56.400 0.030 0.000 0.804 203 E CB -0.551 29.162 29.700 0.021 0.000 0.741 203 E HN 0.114 nan 8.360 nan 0.000 0.458 204 F N 1.734 121.660 119.950 -0.040 0.000 2.091 204 F HA -0.258 4.269 4.527 0.000 0.000 0.299 204 F C 2.000 177.746 175.800 -0.091 0.000 1.103 204 F CA 1.969 59.933 58.000 -0.060 0.000 1.228 204 F CB 0.009 38.995 39.000 -0.024 0.000 0.984 204 F HN -0.092 nan 8.300 nan 0.000 0.477 205 K N -0.232 120.296 120.400 0.214 0.000 2.113 205 K HA -0.215 4.105 4.320 0.000 0.000 0.208 205 K C 1.631 178.188 176.600 -0.072 0.000 1.047 205 K CA 1.749 58.087 56.287 0.085 0.000 0.928 205 K CB -0.400 32.147 32.500 0.079 0.000 0.716 205 K HN 0.307 nan 8.250 nan 0.000 0.446 206 D N 0.802 121.149 120.400 -0.087 0.000 2.097 206 D HA -0.140 4.500 4.640 0.000 0.000 0.197 206 D C 1.781 177.961 176.300 -0.201 0.000 0.984 206 D CA 0.943 54.871 54.000 -0.121 0.000 0.826 206 D CB -0.144 40.600 40.800 -0.094 0.000 0.973 206 D HN 0.143 nan 8.370 nan 0.000 0.460 207 M N 0.200 119.631 119.600 -0.281 0.000 2.106 207 M HA -0.181 4.299 4.480 0.000 0.000 0.259 207 M C 1.797 177.818 176.300 -0.465 0.000 1.068 207 M CA 1.353 56.426 55.300 -0.379 0.000 1.100 207 M CB -0.061 32.236 32.600 -0.505 0.000 1.351 207 M HN -0.004 nan 8.290 nan 0.000 0.404 208 L N 0.070 120.972 121.223 -0.535 0.000 2.042 208 L HA -0.249 4.091 4.340 0.000 0.000 0.210 208 L C 2.487 179.164 176.870 -0.322 0.000 1.076 208 L CA 1.588 56.123 54.840 -0.509 0.000 0.749 208 L CB -0.770 41.053 42.059 -0.393 0.000 0.893 208 L HN 0.388 nan 8.230 nan 0.000 0.432 209 K N -0.280 119.981 120.400 -0.230 0.000 2.007 209 K HA -0.092 4.228 4.320 0.000 0.000 0.206 209 K C 1.915 178.419 176.600 -0.160 0.000 1.047 209 K CA 1.156 57.346 56.287 -0.162 0.000 0.937 209 K CB -0.224 32.205 32.500 -0.119 0.000 0.718 209 K HN 0.250 nan 8.250 nan 0.000 0.438 210 N N 1.347 119.944 118.700 -0.171 0.000 2.149 210 N HA -0.137 4.603 4.740 0.000 0.000 0.188 210 N C 1.779 177.193 175.510 -0.161 0.000 1.019 210 N CA 1.078 54.036 53.050 -0.153 0.000 0.857 210 N CB -0.205 38.189 38.487 -0.155 0.000 0.997 210 N HN 0.138 nan 8.380 nan 0.000 0.426 211 L N -0.150 120.947 121.223 -0.210 0.000 2.341 211 L HA 0.003 4.343 4.340 0.000 0.000 0.214 211 L C 0.237 177.004 176.870 -0.171 0.000 1.115 211 L CA 0.181 54.901 54.840 -0.199 0.000 0.820 211 L CB -0.269 41.638 42.059 -0.254 0.000 0.944 211 L HN 0.206 nan 8.230 nan 0.000 0.452 212 N N -0.128 118.464 118.700 -0.179 0.000 2.783 212 N HA -0.156 4.584 4.740 0.000 0.000 0.247 212 N C -0.598 174.825 175.510 -0.145 0.000 1.089 212 N CA 0.796 53.763 53.050 -0.137 0.000 0.690 212 N CB -1.140 37.296 38.487 -0.085 0.000 0.991 212 N HN 0.224 nan 8.380 nan 0.000 0.552 213 V N -2.984 116.788 119.914 -0.237 0.000 3.103 213 V HA 0.727 4.847 4.120 0.000 0.000 0.318 213 V C 0.497 176.442 176.094 -0.249 0.000 1.114 213 V CA -1.070 61.089 62.300 -0.235 0.000 1.020 213 V CB 2.074 33.693 31.823 -0.341 0.000 1.085 213 V HN 0.260 nan 8.190 nan 0.000 0.446 214 N N 0.794 119.414 118.700 -0.134 0.000 2.466 214 N HA 0.404 5.144 4.740 0.000 0.000 0.294 214 N C -0.882 174.635 175.510 0.011 0.000 1.129 214 N CA -0.670 52.339 53.050 -0.068 0.000 0.931 214 N CB 1.040 39.524 38.487 -0.006 0.000 1.193 214 N HN 0.900 nan 8.380 nan 0.000 0.500 215 D N 0.337 120.789 120.400 0.086 0.000 2.362 215 D HA 0.170 4.810 4.640 0.000 0.000 0.238 215 D C -0.273 176.169 176.300 0.236 0.000 1.212 215 D CA -0.153 54.025 54.000 0.296 0.000 0.902 215 D CB 0.838 41.856 40.800 0.363 0.000 1.180 215 D HN 0.222 nan 8.370 nan 0.000 0.445 216 V N -1.100 118.922 119.914 0.180 0.000 3.139 216 V HA 0.603 4.724 4.120 0.000 0.000 0.310 216 V C -0.268 175.694 176.094 -0.219 0.000 1.260 216 V CA -0.974 61.297 62.300 -0.049 0.000 1.064 216 V CB 0.993 32.731 31.823 -0.141 0.000 1.160 216 V HN 0.411 nan 8.190 nan 0.000 0.470 217 L N 0.749 121.829 121.223 -0.239 0.000 2.322 217 L HA 0.575 4.915 4.340 0.000 0.000 0.279 217 L C -1.146 175.539 176.870 -0.309 0.000 1.036 217 L CA -0.414 54.323 54.840 -0.172 0.000 0.807 217 L CB 1.367 43.400 42.059 -0.044 0.000 1.226 217 L HN 0.669 nan 8.230 nan 0.000 0.433 218 Y N 1.133 121.469 120.300 0.061 0.000 2.446 218 Y HA 0.747 5.297 4.550 0.000 0.000 0.338 218 Y C 0.265 176.195 175.900 0.050 0.000 1.055 218 Y CA -0.648 57.492 58.100 0.067 0.000 1.101 218 Y CB 2.077 40.586 38.460 0.082 0.000 1.221 218 Y HN 0.612 nan 8.280 nan 0.000 0.460 219 A N 0.932 123.873 122.820 0.201 0.000 2.587 219 A HA 0.832 5.152 4.320 0.000 0.000 0.293 219 A C 0.138 177.779 177.584 0.096 0.000 1.087 219 A CA -0.206 51.899 52.037 0.113 0.000 0.692 219 A CB 1.012 20.051 19.000 0.066 0.000 1.291 219 A HN 1.491 nan 8.150 nan 0.000 0.407 220 G N 0.004 108.840 108.800 0.059 0.000 2.512 220 G HA2 -0.076 3.884 3.960 0.000 0.000 0.254 220 G HA3 -0.076 3.884 3.960 0.000 0.000 0.254 220 G C 0.147 175.076 174.900 0.049 0.000 1.199 220 G CA 0.576 45.704 45.100 0.048 0.000 0.941 220 G HN 1.936 nan 8.290 nan 0.000 0.569 221 H N 1.969 121.015 119.070 -0.041 0.000 2.852 221 H HA 0.364 4.920 4.556 0.000 0.000 0.362 221 H C 1.738 177.028 175.328 -0.064 0.000 1.122 221 H CA 1.074 57.084 56.048 -0.064 0.000 1.419 221 H CB 0.590 30.290 29.762 -0.103 0.000 1.401 221 H HN 0.693 nan 8.280 nan 0.000 0.609 222 N N 0.904 119.499 118.700 -0.175 0.000 2.238 222 N HA 0.030 4.770 4.740 0.000 0.000 0.222 222 N C -1.337 174.176 175.510 0.004 0.000 1.133 222 N CA -0.058 52.965 53.050 -0.044 0.000 0.854 222 N CB 0.370 38.806 38.487 -0.085 0.000 1.041 222 N HN 0.374 nan 8.380 nan 0.000 0.510 223 S N -2.215 113.523 115.700 0.063 0.000 2.556 223 S HA 0.488 4.958 4.470 0.000 0.000 0.271 223 S C 0.418 174.915 174.600 -0.172 0.000 1.135 223 S CA -0.241 57.928 58.200 -0.052 0.000 0.858 223 S CB 1.453 64.698 63.200 0.077 0.000 1.114 223 S HN 0.165 nan 8.310 nan 0.000 0.468 224 T N -3.144 111.269 114.554 -0.235 0.000 2.990 224 T HA 0.208 4.558 4.350 0.000 0.000 0.249 224 T C -0.180 174.510 174.700 -0.017 0.000 1.039 224 T CA -0.076 61.906 62.100 -0.196 0.000 1.036 224 T CB -0.133 68.595 68.868 -0.234 0.000 0.994 224 T HN 0.662 nan 8.240 nan 0.000 0.489 225 W N 2.993 124.213 121.300 -0.134 0.000 2.363 225 W HA 0.617 5.277 4.660 0.000 0.000 0.314 225 W C -1.746 174.726 176.519 -0.079 0.000 0.994 225 W CA -1.276 56.009 57.345 -0.100 0.000 1.449 225 W CB 1.013 30.426 29.460 -0.079 0.000 1.248 225 W HN -0.003 nan 8.180 nan 0.000 0.409 226 D N 7.593 127.714 120.400 -0.466 0.000 2.420 226 D HA 0.319 4.959 4.640 0.000 0.000 0.255 226 D C -1.870 174.141 176.300 -0.482 0.000 1.185 226 D CA -2.372 51.397 54.000 -0.385 0.000 0.904 226 D CB 2.146 42.832 40.800 -0.190 0.000 1.102 226 D HN 0.073 nan 8.370 nan 0.000 0.534 227 P HA -0.096 nan 4.420 nan 0.000 0.221 227 P C 0.990 178.150 177.300 -0.233 0.000 1.145 227 P CA 1.175 63.988 63.100 -0.477 0.000 0.795 227 P CB 0.444 31.908 31.700 -0.393 0.000 0.775 228 Q N -1.172 118.522 119.800 -0.178 0.000 2.165 228 Q HA -0.008 4.332 4.340 0.000 0.000 0.197 228 Q C 1.986 177.941 176.000 -0.076 0.000 0.952 228 Q CA 1.641 57.388 55.803 -0.094 0.000 0.848 228 Q CB -0.297 28.405 28.738 -0.059 0.000 0.931 228 Q HN 0.284 nan 8.270 nan 0.000 0.470 229 S N -0.198 115.447 115.700 -0.091 0.000 2.556 229 S HA 0.081 4.551 4.470 0.000 0.000 0.216 229 S C 0.374 174.900 174.600 -0.123 0.000 0.970 229 S CA -0.398 57.753 58.200 -0.082 0.000 0.912 229 S CB 0.204 63.372 63.200 -0.053 0.000 0.790 229 S HN 0.072 nan 8.310 nan 0.000 0.504 230 N N 1.932 120.538 118.700 -0.157 0.000 2.479 230 N HA 0.275 5.015 4.740 0.000 0.000 0.261 230 N C 0.934 176.384 175.510 -0.101 0.000 0.979 230 N CA 0.302 53.258 53.050 -0.157 0.000 0.930 230 N CB 2.075 40.418 38.487 -0.239 0.000 1.172 230 N HN 0.228 nan 8.380 nan 0.000 0.499 231 S N 3.905 119.580 115.700 -0.042 0.000 2.374 231 S HA -0.164 4.306 4.470 0.000 0.000 0.227 231 S C 1.840 176.478 174.600 0.063 0.000 1.037 231 S CA 0.897 59.105 58.200 0.013 0.000 1.024 231 S CB -0.375 62.840 63.200 0.026 0.000 0.861 231 S HN 0.615 nan 8.310 nan 0.000 0.456 232 I N 2.482 123.082 120.570 0.051 0.000 2.233 232 I HA -0.055 4.115 4.170 0.000 0.000 0.243 232 I C 3.135 179.302 176.117 0.084 0.000 1.093 232 I CA 0.963 62.329 61.300 0.110 0.000 1.380 232 I CB -0.827 37.214 38.000 0.068 0.000 1.067 232 I HN 0.404 nan 8.210 nan 0.000 0.413 233 A N 0.960 123.733 122.820 -0.078 0.000 1.903 233 A HA -0.328 3.992 4.320 0.000 0.000 0.219 233 A C 2.370 179.921 177.584 -0.055 0.000 1.191 233 A CA 2.394 54.313 52.037 -0.195 0.000 0.638 233 A CB -0.698 17.876 19.000 -0.710 0.000 0.823 233 A HN 0.375 nan 8.150 nan 0.000 0.451 234 K N -1.935 118.435 120.400 -0.050 0.000 2.097 234 K HA -0.206 4.114 4.320 0.000 0.000 0.206 234 K C 1.915 178.573 176.600 0.096 0.000 1.049 234 K CA 1.779 58.066 56.287 -0.000 0.000 0.933 234 K CB -0.382 32.113 32.500 -0.009 0.000 0.717 234 K HN 0.598 nan 8.250 nan 0.000 0.442 235 Y N 1.186 121.516 120.300 0.051 0.000 2.224 235 Y HA -0.205 4.345 4.550 0.000 0.000 0.289 235 Y C 1.686 177.648 175.900 0.104 0.000 1.146 235 Y CA 1.697 59.849 58.100 0.087 0.000 1.182 235 Y CB 0.028 38.571 38.460 0.139 0.000 0.983 235 Y HN 0.197 nan 8.280 nan 0.000 0.524 236 N N -0.982 117.929 118.700 0.352 0.000 2.250 236 N HA -0.098 4.642 4.740 0.000 0.000 0.181 236 N C -0.669 174.735 175.510 -0.177 0.000 1.017 236 N CA 1.227 54.392 53.050 0.191 0.000 0.866 236 N CB -0.064 38.656 38.487 0.388 0.000 0.985 236 N HN 0.372 nan 8.380 nan 0.000 0.429 237 Y N -0.730 119.652 120.300 0.136 0.000 2.497 237 Y HA 0.320 4.870 4.550 0.000 0.000 0.333 237 Y C -1.824 174.093 175.900 0.028 0.000 1.046 237 Y CA -1.602 56.569 58.100 0.119 0.000 1.160 237 Y CB 1.811 40.434 38.460 0.272 0.000 1.123 237 Y HN -0.026 nan 8.280 nan 0.000 0.638 238 P HA -0.229 nan 4.420 nan 0.000 0.217 238 P C 0.184 177.504 177.300 0.033 0.000 1.158 238 P CA 1.922 65.035 63.100 0.022 0.000 0.887 238 P CB 0.183 31.873 31.700 -0.017 0.000 0.792 239 N N -1.406 117.331 118.700 0.063 0.000 2.380 239 N HA 0.230 4.970 4.740 0.000 0.000 0.255 239 N C 0.493 176.054 175.510 0.085 0.000 1.158 239 N CA -0.416 52.666 53.050 0.054 0.000 0.878 239 N CB 0.346 38.859 38.487 0.043 0.000 1.138 239 N HN -0.002 nan 8.380 nan 0.000 0.509 240 G N 0.743 109.611 108.800 0.112 0.000 2.451 240 G HA2 0.276 4.237 3.960 0.000 0.000 0.303 240 G HA3 0.276 4.237 3.960 0.000 0.000 0.303 240 G C -0.513 174.432 174.900 0.076 0.000 1.166 240 G CA -0.638 44.550 45.100 0.147 0.000 0.884 240 G HN 0.156 nan 8.290 nan 0.000 0.514 241 K N 1.595 122.065 120.400 0.117 0.000 2.172 241 K HA 0.317 4.637 4.320 0.000 0.000 0.276 241 K C -2.419 174.262 176.600 0.135 0.000 1.013 241 K CA -1.304 55.037 56.287 0.090 0.000 0.913 241 K CB 1.527 34.078 32.500 0.085 0.000 1.055 241 K HN 0.225 nan 8.250 nan 0.000 0.461 242 P HA 0.040 nan 4.420 nan 0.000 0.271 242 P C -1.072 176.329 177.300 0.169 0.000 1.216 242 P CA 0.013 63.162 63.100 0.082 0.000 0.771 242 P CB 0.664 32.380 31.700 0.027 0.000 0.864 243 E N 0.865 121.224 120.200 0.265 0.000 2.312 243 E HA 0.289 4.639 4.350 0.000 0.000 0.267 243 E C -0.746 175.973 176.600 0.198 0.000 0.894 243 E CA -0.724 55.814 56.400 0.231 0.000 0.773 243 E CB 1.541 31.378 29.700 0.228 0.000 1.241 243 E HN 0.492 nan 8.360 nan 0.000 0.432 244 H N 3.098 122.218 119.070 0.083 0.000 2.685 244 H HA 0.257 4.813 4.556 0.000 0.000 0.286 244 H C -0.106 175.234 175.328 0.020 0.000 1.102 244 H CA -0.082 55.965 56.048 -0.002 0.000 1.254 244 H CB 0.190 29.913 29.762 -0.065 0.000 1.397 244 H HN 0.523 nan 8.280 nan 0.000 0.473 245 L N 2.772 124.087 121.223 0.154 0.000 2.749 245 L HA 0.210 4.550 4.340 0.000 0.000 0.242 245 L C -0.207 176.754 176.870 0.151 0.000 1.103 245 L CA 0.057 55.032 54.840 0.225 0.000 0.906 245 L CB 0.535 42.684 42.059 0.152 0.000 1.228 245 L HN 0.360 nan 8.230 nan 0.000 0.517 246 D N -0.261 120.079 120.400 -0.099 0.000 2.193 246 D HA 0.511 5.151 4.640 0.000 0.000 0.244 246 D C -1.094 175.036 176.300 -0.284 0.000 1.064 246 D CA 0.161 54.124 54.000 -0.063 0.000 0.845 246 D CB 1.135 41.909 40.800 -0.043 0.000 1.148 246 D HN -0.114 nan 8.370 nan 0.000 0.464 247 Y N 0.469 120.792 120.300 0.039 0.000 2.609 247 Y HA 0.578 5.128 4.550 0.000 0.000 0.342 247 Y C -0.343 175.397 175.900 -0.266 0.000 1.058 247 Y CA -1.199 56.790 58.100 -0.186 0.000 1.055 247 Y CB 1.863 40.005 38.460 -0.530 0.000 1.292 247 Y HN 0.126 nan 8.280 nan 0.000 0.476 248 I N 2.748 123.176 120.570 -0.237 0.000 2.476 248 I HA 0.310 4.481 4.170 0.000 0.000 0.281 248 I C -1.383 174.599 176.117 -0.225 0.000 1.040 248 I CA -0.256 60.961 61.300 -0.138 0.000 1.094 248 I CB 0.705 38.699 38.000 -0.010 0.000 1.219 248 I HN 0.407 nan 8.210 nan 0.000 0.450 249 F N 2.776 122.807 119.950 0.136 0.000 2.544 249 F HA 0.682 5.209 4.527 0.000 0.000 0.378 249 F C 0.772 176.583 175.800 0.018 0.000 1.112 249 F CA -0.676 57.357 58.000 0.056 0.000 1.115 249 F CB 1.360 40.355 39.000 -0.009 0.000 1.436 249 F HN 0.275 nan 8.300 nan 0.000 0.496 250 T N -2.391 112.261 114.554 0.164 0.000 2.921 250 T HA 0.311 4.661 4.350 0.000 0.000 0.297 250 T C -1.240 173.446 174.700 -0.024 0.000 1.013 250 T CA -0.985 61.089 62.100 -0.043 0.000 0.990 250 T CB 1.453 70.181 68.868 -0.233 0.000 1.023 250 T HN 0.500 nan 8.240 nan 0.000 0.447 251 D N 2.030 122.404 120.400 -0.043 0.000 2.586 251 D HA 0.020 4.660 4.640 0.000 0.000 0.234 251 D C 1.578 177.891 176.300 0.021 0.000 1.132 251 D CA 0.178 54.166 54.000 -0.019 0.000 0.860 251 D CB 0.874 41.647 40.800 -0.044 0.000 1.159 251 D HN 0.680 nan 8.370 nan 0.000 0.490 252 K N 2.076 122.476 120.400 -0.000 0.000 2.283 252 K HA -0.118 4.202 4.320 0.000 0.000 0.202 252 K C 0.169 176.773 176.600 0.007 0.000 1.048 252 K CA 0.810 57.092 56.287 -0.009 0.000 0.948 252 K CB 0.268 32.746 32.500 -0.038 0.000 0.742 252 K HN 0.332 nan 8.250 nan 0.000 0.458 253 D N 0.555 120.983 120.400 0.047 0.000 2.325 253 D HA 0.104 4.744 4.640 0.000 0.000 0.225 253 D C -0.417 175.783 176.300 -0.167 0.000 1.096 253 D CA 0.280 54.257 54.000 -0.038 0.000 0.844 253 D CB 0.116 40.880 40.800 -0.059 0.000 0.925 253 D HN 0.319 nan 8.370 nan 0.000 0.513 254 H N -0.699 118.335 119.070 -0.060 0.000 2.908 254 H HA 0.283 4.839 4.556 0.000 0.000 0.350 254 H C -0.123 175.171 175.328 -0.057 0.000 1.217 254 H CA -0.889 55.125 56.048 -0.057 0.000 1.168 254 H CB 1.169 30.893 29.762 -0.063 0.000 1.891 254 H HN -0.298 nan 8.280 nan 0.000 0.566 255 K N 1.613 122.063 120.400 0.083 0.000 2.524 255 K HA -0.029 4.291 4.320 0.000 0.000 0.279 255 K C -0.596 175.993 176.600 -0.019 0.000 0.993 255 K CA -0.041 56.258 56.287 0.020 0.000 1.030 255 K CB 0.360 32.876 32.500 0.026 0.000 0.891 255 K HN 0.408 nan 8.250 nan 0.000 0.488 256 Q N 4.136 123.919 119.800 -0.027 0.000 2.257 256 Q HA 0.315 4.655 4.340 0.000 0.000 0.255 256 Q C -2.139 173.837 176.000 -0.040 0.000 0.920 256 Q CA -2.076 53.698 55.803 -0.049 0.000 0.927 256 Q CB 1.253 29.975 28.738 -0.027 0.000 1.229 256 Q HN 0.554 nan 8.270 nan 0.000 0.433 257 P HA 0.083 nan 4.420 nan 0.000 0.271 257 P C 0.412 177.719 177.300 0.011 0.000 1.244 257 P CA -0.223 62.876 63.100 -0.002 0.000 0.793 257 P CB 0.926 32.647 31.700 0.035 0.000 0.984 258 K N -0.212 120.202 120.400 0.024 0.000 2.032 258 K HA -0.151 4.169 4.320 0.000 0.000 0.209 258 K C 0.608 177.218 176.600 0.016 0.000 1.048 258 K CA 1.418 57.716 56.287 0.018 0.000 0.927 258 K CB -0.047 32.465 32.500 0.021 0.000 0.712 258 K HN 0.318 nan 8.250 nan 0.000 0.441 259 Q N 0.630 120.442 119.800 0.020 0.000 2.759 259 Q HA 0.207 4.547 4.340 0.000 0.000 0.225 259 Q C -2.003 174.006 176.000 0.016 0.000 0.823 259 Q CA -0.191 55.621 55.803 0.015 0.000 0.828 259 Q CB 0.915 29.661 28.738 0.014 0.000 1.425 259 Q HN 0.036 nan 8.270 nan 0.000 0.449 260 L N 3.596 124.828 121.223 0.015 0.000 2.410 260 L HA 0.574 4.914 4.340 0.000 0.000 0.273 260 L C -1.097 175.758 176.870 -0.024 0.000 1.152 260 L CA 0.185 55.036 54.840 0.019 0.000 0.855 260 L CB 1.033 43.113 42.059 0.035 0.000 1.129 260 L HN 0.486 nan 8.230 nan 0.000 0.463 261 V N 4.910 124.808 119.914 -0.025 0.000 2.604 261 V HA 0.485 4.605 4.120 0.000 0.000 0.305 261 V C -0.496 175.550 176.094 -0.079 0.000 1.043 261 V CA -0.890 61.370 62.300 -0.067 0.000 0.888 261 V CB 2.102 33.910 31.823 -0.024 0.000 0.995 261 V HN 0.751 nan 8.190 nan 0.000 0.429 262 N N 3.128 121.742 118.700 -0.144 0.000 2.424 262 N HA 0.364 5.104 4.740 0.000 0.000 0.271 262 N C -0.645 174.885 175.510 0.033 0.000 0.985 262 N CA -0.367 52.646 53.050 -0.062 0.000 0.921 262 N CB 1.622 40.070 38.487 -0.065 0.000 1.149 262 N HN 0.815 nan 8.380 nan 0.000 0.492 263 E N 2.287 122.500 120.200 0.022 0.000 2.145 263 E HA 0.312 4.662 4.350 0.000 0.000 0.270 263 E C -1.047 175.552 176.600 -0.002 0.000 0.906 263 E CA -0.700 55.720 56.400 0.034 0.000 0.761 263 E CB 1.022 30.731 29.700 0.015 0.000 1.116 263 E HN 0.153 nan 8.360 nan 0.000 0.408 264 V N 5.053 124.972 119.914 0.009 0.000 2.455 264 V HA 0.101 4.221 4.120 0.000 0.000 0.273 264 V C -0.005 176.035 176.094 -0.090 0.000 1.045 264 V CA -0.397 61.859 62.300 -0.074 0.000 0.976 264 V CB 1.240 33.013 31.823 -0.083 0.000 0.993 264 V HN 0.517 nan 8.190 nan 0.000 0.475 265 V N 5.380 125.184 119.914 -0.185 0.000 2.370 265 V HA 0.210 4.330 4.120 0.000 0.000 0.279 265 V C 1.158 177.109 176.094 -0.238 0.000 1.029 265 V CA 0.044 62.233 62.300 -0.187 0.000 0.870 265 V CB 1.649 33.339 31.823 -0.221 0.000 0.984 265 V HN 1.055 nan 8.190 nan 0.000 0.451 266 T N 0.566 115.031 114.554 -0.149 0.000 3.169 266 T HA 0.090 4.440 4.350 0.000 0.000 0.250 266 T C 0.599 175.232 174.700 -0.110 0.000 1.111 266 T CA -0.175 61.831 62.100 -0.157 0.000 1.010 266 T CB -0.143 68.674 68.868 -0.084 0.000 0.984 266 T HN 0.704 nan 8.240 nan 0.000 0.537 267 E N 1.826 121.974 120.200 -0.086 0.000 2.529 267 E HA 0.026 4.376 4.350 0.000 0.000 0.259 267 E C -0.510 176.084 176.600 -0.010 0.000 0.966 267 E CA 0.395 56.788 56.400 -0.013 0.000 0.937 267 E CB 0.406 30.149 29.700 0.072 0.000 0.923 267 E HN 0.391 nan 8.360 nan 0.000 0.468 268 K N 4.647 125.050 120.400 0.005 0.000 2.318 268 K HA 0.458 4.778 4.320 0.000 0.000 0.249 268 K C -2.445 174.172 176.600 0.029 0.000 0.942 268 K CA -2.013 54.282 56.287 0.012 0.000 0.808 268 K CB 1.765 34.256 32.500 -0.015 0.000 1.189 268 K HN 0.436 nan 8.250 nan 0.000 0.428 269 P HA 0.273 nan 4.420 nan 0.000 0.296 269 P C -1.458 175.835 177.300 -0.011 0.000 1.306 269 P CA -0.775 62.347 63.100 0.037 0.000 0.818 269 P CB 0.743 32.487 31.700 0.073 0.000 0.969 270 K N 4.007 124.375 120.400 -0.054 0.000 2.349 270 K HA 0.323 4.643 4.320 0.000 0.000 0.288 270 K C -2.025 174.475 176.600 -0.167 0.000 1.058 270 K CA -1.177 55.026 56.287 -0.139 0.000 0.953 270 K CB -0.352 32.019 32.500 -0.215 0.000 0.997 270 K HN 0.400 nan 8.250 nan 0.000 0.477 271 P HA 0.174 nan 4.420 nan 0.000 0.282 271 P C -1.215 175.987 177.300 -0.164 0.000 1.249 271 P CA -0.644 62.410 63.100 -0.075 0.000 0.806 271 P CB 0.537 32.219 31.700 -0.029 0.000 0.984 272 W N 1.439 122.724 121.300 -0.026 0.000 2.390 272 W HA 0.276 4.936 4.660 0.000 0.000 0.312 272 W C 1.162 177.626 176.519 -0.091 0.000 1.123 272 W CA -0.246 57.071 57.345 -0.047 0.000 1.202 272 W CB 0.665 30.102 29.460 -0.039 0.000 1.251 272 W HN 0.303 nan 8.180 nan 0.000 0.511 273 N N 1.477 120.257 118.700 0.134 0.000 2.325 273 N HA 0.015 4.755 4.740 0.000 0.000 0.182 273 N C -0.847 174.619 175.510 -0.073 0.000 1.088 273 N CA 0.639 53.694 53.050 0.008 0.000 0.879 273 N CB 0.342 38.830 38.487 0.002 0.000 0.983 273 N HN 0.503 nan 8.380 nan 0.000 0.471 274 D N -2.222 118.142 120.400 -0.059 0.000 2.581 274 D HA 0.284 4.925 4.640 0.000 0.000 0.232 274 D C 0.151 176.331 176.300 -0.200 0.000 1.143 274 D CA -0.620 53.272 54.000 -0.180 0.000 0.881 274 D CB 1.394 42.151 40.800 -0.072 0.000 1.500 274 D HN -0.235 nan 8.370 nan 0.000 0.458 275 F N 0.161 120.121 119.950 0.018 0.000 2.234 275 F HA 0.172 4.699 4.527 0.000 0.000 0.296 275 F C 1.293 177.050 175.800 -0.072 0.000 1.089 275 F CA 0.526 58.515 58.000 -0.018 0.000 1.343 275 F CB 0.196 39.199 39.000 0.005 0.000 1.040 275 F HN 0.162 nan 8.300 nan 0.000 0.498 276 S N -1.095 114.663 115.700 0.097 0.000 2.615 276 S HA 0.202 4.672 4.470 0.000 0.000 0.269 276 S C -0.033 174.543 174.600 -0.040 0.000 1.161 276 S CA -0.411 57.802 58.200 0.022 0.000 0.817 276 S CB 0.857 64.095 63.200 0.063 0.000 1.131 276 S HN 0.204 nan 8.310 nan 0.000 0.467 277 D N 0.544 120.936 120.400 -0.014 0.000 2.310 277 D HA 0.003 4.643 4.640 0.000 0.000 0.212 277 D C 0.335 176.522 176.300 -0.188 0.000 0.965 277 D CA 1.236 55.190 54.000 -0.077 0.000 0.879 277 D CB -0.445 40.340 40.800 -0.025 0.000 0.921 277 D HN 0.514 nan 8.370 nan 0.000 0.510 278 H N -1.320 117.665 119.070 -0.141 0.000 2.502 278 H HA 0.384 4.940 4.556 0.000 0.000 0.338 278 H C -0.691 174.539 175.328 -0.165 0.000 1.155 278 H CA -0.591 55.383 56.048 -0.123 0.000 1.237 278 H CB 0.771 30.514 29.762 -0.032 0.000 1.534 278 H HN -0.144 nan 8.280 nan 0.000 0.523 279 Y N 1.094 121.486 120.300 0.153 0.000 2.316 279 Y HA 0.294 4.844 4.550 0.000 0.000 0.324 279 Y C -1.634 174.330 175.900 0.107 0.000 1.267 279 Y CA -2.207 55.969 58.100 0.126 0.000 1.311 279 Y CB 0.057 38.568 38.460 0.086 0.000 1.267 279 Y HN 0.586 nan 8.280 nan 0.000 0.516 280 P HA 0.253 nan 4.420 nan 0.000 0.282 280 P C -1.165 176.193 177.300 0.096 0.000 1.249 280 P CA -0.253 62.920 63.100 0.122 0.000 0.806 280 P CB 0.695 32.432 31.700 0.063 0.000 0.984 281 I N 2.234 122.833 120.570 0.048 0.000 2.377 281 I HA 0.333 4.503 4.170 0.000 0.000 0.293 281 I C 0.517 176.630 176.117 -0.007 0.000 0.987 281 I CA -0.813 60.496 61.300 0.015 0.000 1.185 281 I CB 0.998 39.000 38.000 0.003 0.000 1.341 281 I HN 0.287 nan 8.210 nan 0.000 0.455 282 K N 4.154 124.541 120.400 -0.021 0.000 2.182 282 K HA 0.813 5.133 4.320 0.000 0.000 0.262 282 K C -0.894 175.619 176.600 -0.145 0.000 0.957 282 K CA -0.530 55.749 56.287 -0.012 0.000 0.842 282 K CB 1.956 34.508 32.500 0.088 0.000 1.099 282 K HN 0.767 nan 8.250 nan 0.000 0.438 283 A N 3.737 126.479 122.820 -0.130 0.000 2.356 283 A HA 0.679 4.999 4.320 0.000 0.000 0.310 283 A C -1.619 175.871 177.584 -0.158 0.000 1.075 283 A CA -0.649 51.231 52.037 -0.263 0.000 0.746 283 A CB 0.446 19.362 19.000 -0.140 0.000 1.221 283 A HN 0.780 nan 8.150 nan 0.000 0.443 284 Y N -1.249 119.047 120.300 -0.006 0.000 2.705 284 Y HA 0.745 5.295 4.550 0.000 0.000 0.332 284 Y C -0.332 175.565 175.900 -0.005 0.000 1.221 284 Y CA -1.192 56.904 58.100 -0.007 0.000 1.059 284 Y CB 1.213 39.668 38.460 -0.007 0.000 1.298 284 Y HN 0.334 nan 8.280 nan 0.000 0.459 285 S N 1.655 117.523 115.700 0.280 0.000 2.601 285 S HA 0.370 4.840 4.470 0.000 0.000 0.312 285 S C -0.514 174.182 174.600 0.160 0.000 1.107 285 S CA -1.073 57.228 58.200 0.168 0.000 1.129 285 S CB 0.469 63.719 63.200 0.083 0.000 0.982 285 S HN 0.465 nan 8.310 nan 0.000 0.469 286 K N 0.000 120.513 120.400 0.189 0.000 2.780 286 K HA 0.000 4.320 4.320 0.000 0.000 0.191 286 K CA 0.000 56.346 56.287 0.098 0.000 0.838 286 K CB 0.000 32.567 32.500 0.111 0.000 1.064 286 K HN 0.000 nan 8.250 nan 0.000 0.543