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_K 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 0.000 176.280 176.300 -0.033 0.000 2.045 7 D CA 0.000 53.994 54.000 -0.010 0.000 0.868 7 D CB 0.000 40.801 40.800 0.002 0.000 0.688 8 T N 0.469 115.016 114.554 -0.012 0.000 2.985 8 T HA 0.198 4.548 4.350 -0.001 0.000 0.254 8 T C -0.828 173.891 174.700 0.032 0.000 1.021 8 T CA 0.622 62.718 62.100 -0.007 0.000 0.957 8 T CB -0.139 68.742 68.868 0.022 0.000 1.047 8 T HN 0.329 nan 8.240 nan 0.000 0.511 9 D N 1.719 122.144 120.400 0.043 0.000 2.225 9 D HA 0.455 5.095 4.640 -0.001 0.000 0.248 9 D C 0.041 176.355 176.300 0.024 0.000 1.096 9 D CA -0.495 53.567 54.000 0.104 0.000 0.863 9 D CB 0.833 41.697 40.800 0.105 0.000 1.156 9 D HN 0.312 nan 8.370 nan 0.000 0.450 10 L N 0.730 121.947 121.223 -0.009 0.000 2.397 10 L HA 0.480 4.819 4.340 -0.001 0.000 0.266 10 L C 0.571 177.379 176.870 -0.104 0.000 1.040 10 L CA -1.232 53.521 54.840 -0.144 0.000 0.800 10 L CB 0.841 42.699 42.059 -0.335 0.000 1.324 10 L HN 0.274 nan 8.230 nan 0.000 0.469 11 K N 1.796 122.142 120.400 -0.091 0.000 2.484 11 K HA 0.474 4.794 4.320 -0.001 0.000 0.226 11 K C -1.270 175.282 176.600 -0.080 0.000 1.031 11 K CA -0.449 55.806 56.287 -0.053 0.000 1.026 11 K CB 0.898 33.401 32.500 0.005 0.000 1.412 11 K HN 0.230 nan 8.250 nan 0.000 0.492 12 L N 1.055 122.191 121.223 -0.145 0.000 2.468 12 L HA 0.445 4.785 4.340 -0.001 0.000 0.254 12 L C 0.004 176.806 176.870 -0.113 0.000 1.171 12 L CA -0.761 53.980 54.840 -0.166 0.000 0.809 12 L CB 0.831 42.745 42.059 -0.241 0.000 1.155 12 L HN 0.147 nan 8.230 nan 0.000 0.473 13 V N 0.016 119.843 119.914 -0.145 0.000 2.612 13 V HA 0.379 4.499 4.120 -0.001 0.000 0.301 13 V C -0.424 175.566 176.094 -0.172 0.000 1.059 13 V CA -0.512 61.715 62.300 -0.122 0.000 0.886 13 V CB 1.797 33.576 31.823 -0.073 0.000 1.007 13 V HN 0.787 nan 8.190 nan 0.000 0.426 14 S N 3.916 119.543 115.700 -0.122 0.000 2.654 14 S HA 0.712 5.182 4.470 -0.001 0.000 0.283 14 S C -0.775 173.816 174.600 -0.015 0.000 1.180 14 S CA -0.256 57.882 58.200 -0.102 0.000 1.021 14 S CB 0.981 64.152 63.200 -0.047 0.000 1.018 14 S HN 0.955 nan 8.310 nan 0.000 0.532 15 H N 2.543 121.537 119.070 -0.127 0.000 3.267 15 H HA 0.171 4.727 4.556 -0.001 0.000 0.319 15 H C -1.194 174.145 175.328 0.018 0.000 1.191 15 H CA -0.722 55.299 56.048 -0.046 0.000 1.562 15 H CB 0.467 30.247 29.762 0.030 0.000 2.076 15 H HN 0.687 nan 8.280 nan 0.000 0.429 16 N N 4.022 122.748 118.700 0.043 0.000 2.438 16 N HA -0.031 4.709 4.740 -0.001 0.000 0.267 16 N C 0.874 176.218 175.510 -0.276 0.000 1.222 16 N CA 0.401 53.371 53.050 -0.133 0.000 0.930 16 N CB 1.219 39.632 38.487 -0.124 0.000 1.083 16 N HN 0.480 nan 8.380 nan 0.000 0.476 17 V N 2.696 122.442 119.914 -0.279 0.000 3.542 17 V HA 0.210 4.329 4.120 -0.001 0.000 0.296 17 V C 0.474 176.515 176.094 -0.088 0.000 1.364 17 V CA -0.444 61.672 62.300 -0.307 0.000 1.118 17 V CB -1.810 29.858 31.823 -0.258 0.000 0.972 17 V HN 0.687 nan 8.190 nan 0.000 0.430 18 Y N 1.688 121.859 120.300 -0.216 0.000 3.037 18 Y HA -0.268 4.281 4.550 -0.001 0.000 0.204 18 Y C 0.388 176.190 175.900 -0.164 0.000 1.275 18 Y CA 0.586 58.586 58.100 -0.166 0.000 1.066 18 Y CB -1.210 37.177 38.460 -0.122 0.000 1.305 18 Y HN 0.510 nan 8.280 nan 0.000 0.499 19 M N 3.143 122.561 119.600 -0.303 0.000 2.901 19 M HA 0.271 4.750 4.480 -0.001 0.000 0.294 19 M C -0.055 176.119 176.300 -0.209 0.000 1.255 19 M CA -0.240 54.889 55.300 -0.285 0.000 1.274 19 M CB 0.030 32.492 32.600 -0.230 0.000 1.173 19 M HN 0.176 nan 8.290 nan 0.000 0.525 20 L N 0.714 121.713 121.223 -0.375 0.000 2.476 20 L HA 0.122 4.461 4.340 -0.001 0.000 0.264 20 L C 1.266 178.114 176.870 -0.037 0.000 1.224 20 L CA -0.072 54.635 54.840 -0.222 0.000 0.821 20 L CB 0.586 42.225 42.059 -0.700 0.000 1.101 20 L HN 0.537 nan 8.230 nan 0.000 0.488 21 S N 0.103 115.855 115.700 0.087 0.000 2.629 21 S HA -0.062 4.408 4.470 -0.001 0.000 0.302 21 S C 1.402 176.092 174.600 0.150 0.000 1.244 21 S CA -0.040 58.230 58.200 0.116 0.000 1.098 21 S CB 0.262 63.530 63.200 0.113 0.000 0.858 21 S HN 0.788 nan 8.310 nan 0.000 0.502 22 T N 2.857 117.455 114.554 0.073 0.000 2.977 22 T HA -0.077 4.273 4.350 -0.001 0.000 0.271 22 T C 1.595 176.369 174.700 0.124 0.000 1.105 22 T CA 1.241 63.400 62.100 0.099 0.000 1.116 22 T CB -0.310 68.589 68.868 0.051 0.000 0.878 22 T HN 0.449 nan 8.240 nan 0.000 0.509 23 V N 0.828 120.798 119.914 0.093 0.000 2.379 23 V HA 0.028 4.148 4.120 -0.001 0.000 0.245 23 V C 2.386 178.483 176.094 0.005 0.000 1.044 23 V CA 1.183 63.516 62.300 0.054 0.000 1.036 23 V CB -0.493 31.352 31.823 0.036 0.000 0.664 23 V HN 0.381 nan 8.190 nan 0.000 0.453 24 L N -1.798 119.406 121.223 -0.032 0.000 2.375 24 L HA 0.145 4.484 4.340 -0.001 0.000 0.215 24 L C 0.111 176.685 176.870 -0.493 0.000 1.108 24 L CA 1.060 55.729 54.840 -0.286 0.000 0.830 24 L CB -0.311 41.498 42.059 -0.417 0.000 0.959 24 L HN 0.317 nan 8.230 nan 0.000 0.457 25 Y N -1.196 119.168 120.300 0.106 0.000 2.594 25 Y HA 0.352 4.902 4.550 -0.001 0.000 0.338 25 Y C -1.991 174.083 175.900 0.291 0.000 1.019 25 Y CA -1.688 56.549 58.100 0.228 0.000 1.306 25 Y CB 0.945 39.479 38.460 0.124 0.000 1.094 25 Y HN -0.084 nan 8.280 nan 0.000 0.534 26 P HA 0.076 nan 4.420 nan 0.000 0.244 26 P C 0.097 177.505 177.300 0.180 0.000 1.191 26 P CA 0.621 63.848 63.100 0.212 0.000 0.829 26 P CB 0.660 32.433 31.700 0.121 0.000 1.008 27 N N -0.466 118.293 118.700 0.099 0.000 3.025 27 N HA 0.126 4.865 4.740 -0.001 0.000 0.315 27 N C -0.717 174.603 175.510 -0.318 0.000 1.511 27 N CA -0.090 52.901 53.050 -0.098 0.000 1.097 27 N CB -0.510 37.869 38.487 -0.180 0.000 1.395 27 N HN 0.202 nan 8.380 nan 0.000 0.511 28 W N -0.850 120.480 121.300 0.051 0.000 2.499 28 W HA 0.303 4.962 4.660 -0.001 0.000 0.362 28 W C 1.242 177.780 176.519 0.031 0.000 0.945 28 W CA -0.710 56.656 57.345 0.035 0.000 1.721 28 W CB 0.344 29.820 29.460 0.028 0.000 1.156 28 W HN 0.262 nan 8.180 nan 0.000 0.547 29 G N 1.576 110.493 108.800 0.195 0.000 2.341 29 G HA2 -0.424 3.535 3.960 -0.001 0.000 0.292 29 G HA3 -0.424 3.535 3.960 -0.001 0.000 0.292 29 G C 0.905 175.885 174.900 0.134 0.000 1.021 29 G CA 0.878 46.077 45.100 0.165 0.000 0.905 29 G HN 0.301 nan 8.290 nan 0.000 0.508 30 Q N -1.401 118.435 119.800 0.059 0.000 2.152 30 Q HA -0.127 4.212 4.340 -0.001 0.000 0.206 30 Q C 2.142 178.063 176.000 -0.132 0.000 0.985 30 Q CA 2.336 58.081 55.803 -0.097 0.000 0.863 30 Q CB -0.269 28.305 28.738 -0.272 0.000 0.904 30 Q HN 0.800 nan 8.270 nan 0.000 0.422 31 Y N 0.432 120.763 120.300 0.051 0.000 2.109 31 Y HA -0.149 4.400 4.550 -0.001 0.000 0.285 31 Y C 2.028 177.950 175.900 0.037 0.000 1.131 31 Y CA 1.216 59.335 58.100 0.032 0.000 1.121 31 Y CB -0.276 38.204 38.460 0.033 0.000 0.987 31 Y HN -0.014 nan 8.280 nan 0.000 0.495 32 K N -0.008 120.524 120.400 0.221 0.000 2.113 32 K HA -0.226 4.093 4.320 -0.001 0.000 0.208 32 K C 2.164 178.832 176.600 0.114 0.000 1.047 32 K CA 1.773 58.148 56.287 0.146 0.000 0.928 32 K CB -0.259 32.319 32.500 0.129 0.000 0.716 32 K HN 0.267 nan 8.250 nan 0.000 0.446 33 R N 0.131 120.693 120.500 0.104 0.000 2.115 33 R HA 0.006 4.345 4.340 -0.001 0.000 0.226 33 R C 2.317 178.656 176.300 0.065 0.000 1.100 33 R CA 0.920 57.074 56.100 0.090 0.000 0.980 33 R CB -0.159 30.199 30.300 0.097 0.000 0.875 33 R HN 0.183 nan 8.270 nan 0.000 0.445 34 A N 1.134 123.975 122.820 0.036 0.000 1.972 34 A HA -0.177 4.143 4.320 -0.001 0.000 0.219 34 A C 1.334 178.936 177.584 0.029 0.000 1.169 34 A CA 1.662 53.700 52.037 0.000 0.000 0.635 34 A CB -0.215 18.768 19.000 -0.029 0.000 0.810 34 A HN 0.146 nan 8.150 nan 0.000 0.446 35 D N -0.059 120.376 120.400 0.060 0.000 2.103 35 D HA -0.047 4.593 4.640 -0.001 0.000 0.199 35 D C 1.955 178.288 176.300 0.055 0.000 0.978 35 D CA 0.736 54.769 54.000 0.056 0.000 0.829 35 D CB -0.369 40.471 40.800 0.067 0.000 0.981 35 D HN 0.401 nan 8.370 nan 0.000 0.464 36 L N 0.718 121.982 121.223 0.069 0.000 2.081 36 L HA -0.197 4.143 4.340 -0.001 0.000 0.212 36 L C 2.454 179.371 176.870 0.078 0.000 1.080 36 L CA 0.854 55.739 54.840 0.075 0.000 0.754 36 L CB -0.282 41.831 42.059 0.091 0.000 0.893 36 L HN 0.081 nan 8.230 nan 0.000 0.433 37 I N -0.654 119.970 120.570 0.089 0.000 2.252 37 I HA -0.194 3.976 4.170 -0.001 0.000 0.245 37 I C 2.606 178.724 176.117 0.001 0.000 1.102 37 I CA 1.355 62.710 61.300 0.093 0.000 1.385 37 I CB -0.927 37.161 38.000 0.148 0.000 1.064 37 I HN 0.295 nan 8.210 nan 0.000 0.414 38 G N 0.190 109.002 108.800 0.019 0.000 2.462 38 G HA2 -0.247 3.712 3.960 -0.001 0.000 0.220 38 G HA3 -0.247 3.712 3.960 -0.001 0.000 0.220 38 G C 1.557 176.455 174.900 -0.004 0.000 1.121 38 G CA 0.524 45.633 45.100 0.015 0.000 0.758 38 G HN 0.454 nan 8.290 nan 0.000 0.559 39 Q N 0.301 120.100 119.800 -0.001 0.000 2.376 39 Q HA 0.127 4.467 4.340 -0.001 0.000 0.206 39 Q C 1.866 177.853 176.000 -0.021 0.000 0.921 39 Q CA 0.269 56.071 55.803 -0.002 0.000 0.911 39 Q CB 0.227 28.975 28.738 0.017 0.000 1.032 39 Q HN 0.516 nan 8.270 nan 0.000 0.510 40 S N -0.325 115.349 115.700 -0.043 0.000 2.572 40 S HA -0.002 4.467 4.470 -0.001 0.000 0.262 40 S C 0.984 175.532 174.600 -0.086 0.000 1.375 40 S CA 0.114 58.283 58.200 -0.051 0.000 0.996 40 S CB 1.019 64.157 63.200 -0.103 0.000 0.892 40 S HN 0.106 nan 8.310 nan 0.000 0.562 41 S N 0.753 116.443 115.700 -0.016 0.000 2.404 41 S HA 0.025 4.495 4.470 -0.001 0.000 0.223 41 S C 1.600 176.201 174.600 0.002 0.000 1.040 41 S CA 0.792 58.992 58.200 0.001 0.000 0.957 41 S CB -0.776 62.449 63.200 0.041 0.000 0.826 41 S HN 0.904 nan 8.310 nan 0.000 0.491 42 Y N 1.311 121.618 120.300 0.011 0.000 2.256 42 Y HA -0.009 4.541 4.550 -0.001 0.000 0.288 42 Y C 1.932 177.844 175.900 0.019 0.000 1.155 42 Y CA 0.699 58.796 58.100 -0.005 0.000 1.203 42 Y CB -0.509 37.923 38.460 -0.047 0.000 0.980 42 Y HN 0.192 nan 8.280 nan 0.000 0.530 43 I N 0.951 121.161 120.570 -0.600 0.000 2.830 43 I HA -0.029 4.141 4.170 -0.001 0.000 0.263 43 I C 0.489 176.614 176.117 0.013 0.000 1.230 43 I CA 0.254 61.332 61.300 -0.370 0.000 1.480 43 I CB -0.483 37.251 38.000 -0.444 0.000 1.095 43 I HN 0.108 nan 8.210 nan 0.000 0.455 44 K N 1.400 121.808 120.400 0.012 0.000 2.118 44 K HA 0.230 4.549 4.320 -0.001 0.000 0.264 44 K C 0.265 176.920 176.600 0.092 0.000 1.000 44 K CA -0.331 55.997 56.287 0.068 0.000 0.929 44 K CB 0.382 32.889 32.500 0.011 0.000 1.021 44 K HN 0.046 nan 8.250 nan 0.000 0.463 45 N N 1.154 119.896 118.700 0.069 0.000 2.815 45 N HA -0.165 4.575 4.740 -0.001 0.000 0.249 45 N C -0.983 174.591 175.510 0.107 0.000 1.114 45 N CA 0.665 53.748 53.050 0.056 0.000 0.717 45 N CB -1.381 37.128 38.487 0.038 0.000 1.074 45 N HN 0.662 nan 8.380 nan 0.000 0.555 46 N N 0.173 119.003 118.700 0.216 0.000 2.671 46 N HA 0.322 5.061 4.740 -0.001 0.000 0.303 46 N C 0.632 176.321 175.510 0.299 0.000 1.277 46 N CA -0.382 52.798 53.050 0.216 0.000 0.933 46 N CB 0.853 39.443 38.487 0.171 0.000 1.190 46 N HN -0.097 nan 8.380 nan 0.000 0.600 47 D N -0.333 120.194 120.400 0.212 0.000 2.463 47 D HA 0.178 4.818 4.640 -0.001 0.000 0.237 47 D C -0.129 176.304 176.300 0.223 0.000 1.013 47 D CA 0.791 54.936 54.000 0.242 0.000 0.910 47 D CB 1.085 41.911 40.800 0.043 0.000 1.080 47 D HN 0.079 nan 8.370 nan 0.000 0.498 48 V N 1.180 121.111 119.914 0.029 0.000 2.808 48 V HA 0.377 4.496 4.120 -0.001 0.000 0.308 48 V C -0.593 175.345 176.094 -0.260 0.000 1.099 48 V CA -0.840 61.402 62.300 -0.097 0.000 0.920 48 V CB 3.083 34.820 31.823 -0.143 0.000 1.014 48 V HN -0.269 nan 8.190 nan 0.000 0.425 49 V N 5.355 125.023 119.914 -0.410 0.000 2.495 49 V HA 0.557 4.677 4.120 -0.001 0.000 0.298 49 V C -0.380 175.423 176.094 -0.486 0.000 1.031 49 V CA -0.463 61.517 62.300 -0.534 0.000 0.871 49 V CB 2.007 33.348 31.823 -0.804 0.000 0.988 49 V HN 0.690 nan 8.190 nan 0.000 0.432 50 I N 4.780 125.088 120.570 -0.436 0.000 2.354 50 I HA 0.464 4.633 4.170 -0.001 0.000 0.292 50 I C -0.805 175.080 176.117 -0.387 0.000 0.989 50 I CA -0.187 60.946 61.300 -0.279 0.000 1.188 50 I CB 1.283 39.215 38.000 -0.112 0.000 1.342 50 I HN 0.394 nan 8.210 nan 0.000 0.457 51 F N 4.436 124.376 119.950 -0.017 0.000 2.432 51 F HA 0.493 5.020 4.527 -0.001 0.000 0.329 51 F C 0.476 176.226 175.800 -0.085 0.000 1.076 51 F CA -0.504 57.466 58.000 -0.051 0.000 1.018 51 F CB 1.140 40.097 39.000 -0.070 0.000 1.201 51 F HN 0.406 nan 8.300 nan 0.000 0.489 52 N N -0.047 118.683 118.700 0.050 0.000 2.509 52 N HA 0.216 4.956 4.740 -0.001 0.000 0.280 52 N C -0.828 174.473 175.510 -0.348 0.000 1.306 52 N CA -0.713 52.240 53.050 -0.161 0.000 0.782 52 N CB 1.648 39.978 38.487 -0.261 0.000 1.493 52 N HN 0.594 nan 8.380 nan 0.000 0.498 53 E N -0.306 119.534 120.200 -0.600 0.000 2.325 53 E HA -0.241 4.109 4.350 -0.001 0.000 0.232 53 E C -0.663 175.400 176.600 -0.894 0.000 1.276 53 E CA 0.347 56.136 56.400 -1.019 0.000 0.717 53 E CB -0.997 28.445 29.700 -0.431 0.000 1.192 53 E HN 0.520 nan 8.360 nan 0.000 0.380 54 A N 0.340 122.746 122.820 -0.689 0.000 3.126 54 A HA 0.377 4.696 4.320 -0.001 0.000 0.268 54 A C 0.562 177.961 177.584 -0.308 0.000 1.605 54 A CA -0.386 51.411 52.037 -0.401 0.000 1.305 54 A CB -0.350 18.497 19.000 -0.256 0.000 1.160 54 A HN 0.223 nan 8.150 nan 0.000 0.609 55 F N 0.136 120.043 119.950 -0.072 0.000 2.118 55 F HA 0.029 4.555 4.527 -0.001 0.000 0.293 55 F C 1.193 176.963 175.800 -0.051 0.000 1.102 55 F CA 0.448 58.421 58.000 -0.046 0.000 1.247 55 F CB -0.507 38.460 39.000 -0.055 0.000 1.017 55 F HN 0.488 nan 8.300 nan 0.000 0.475 56 D N 0.622 121.080 120.400 0.097 0.000 2.450 56 D HA -0.024 4.615 4.640 -0.001 0.000 0.247 56 D C 1.097 177.401 176.300 0.006 0.000 1.162 56 D CA 0.154 54.169 54.000 0.024 0.000 0.879 56 D CB 0.455 41.212 40.800 -0.072 0.000 1.163 56 D HN -0.051 nan 8.370 nan 0.000 0.472 57 N N 3.158 121.882 118.700 0.040 0.000 2.104 57 N HA -0.134 4.606 4.740 -0.001 0.000 0.190 57 N C 1.805 177.343 175.510 0.047 0.000 1.024 57 N CA 1.292 54.370 53.050 0.046 0.000 0.853 57 N CB -0.673 37.849 38.487 0.059 0.000 1.008 57 N HN 0.592 nan 8.380 nan 0.000 0.424 58 G N 0.735 109.584 108.800 0.082 0.000 2.524 58 G HA2 -0.125 3.834 3.960 -0.001 0.000 0.215 58 G HA3 -0.125 3.834 3.960 -0.001 0.000 0.215 58 G C 1.673 176.666 174.900 0.155 0.000 1.239 58 G CA 1.549 46.768 45.100 0.199 0.000 0.798 58 G HN 0.468 nan 8.290 nan 0.000 0.557 59 A N 0.325 123.077 122.820 -0.113 0.000 1.940 59 A HA -0.013 4.307 4.320 -0.001 0.000 0.219 59 A C 2.657 180.164 177.584 -0.128 0.000 1.176 59 A CA 2.280 54.190 52.037 -0.213 0.000 0.631 59 A CB -0.793 17.919 19.000 -0.479 0.000 0.814 59 A HN 0.329 nan 8.150 nan 0.000 0.446 60 S N -0.418 115.210 115.700 -0.120 0.000 2.368 60 S HA -0.252 4.218 4.470 -0.001 0.000 0.226 60 S C 1.814 176.356 174.600 -0.097 0.000 1.044 60 S CA 1.996 60.122 58.200 -0.123 0.000 1.062 60 S CB -0.461 62.700 63.200 -0.066 0.000 0.931 60 S HN 0.712 nan 8.310 nan 0.000 0.440 61 D N 0.301 120.682 120.400 -0.032 0.000 2.084 61 D HA -0.072 4.568 4.640 -0.001 0.000 0.196 61 D C 2.014 178.307 176.300 -0.012 0.000 0.985 61 D CA 1.102 55.094 54.000 -0.014 0.000 0.826 61 D CB -0.186 40.627 40.800 0.020 0.000 0.978 61 D HN 0.094 nan 8.370 nan 0.000 0.456 62 K N 0.164 120.581 120.400 0.029 0.000 2.059 62 K HA -0.172 4.147 4.320 -0.001 0.000 0.212 62 K C 1.939 178.530 176.600 -0.014 0.000 1.050 62 K CA 1.015 57.329 56.287 0.045 0.000 0.927 62 K CB -0.788 31.795 32.500 0.138 0.000 0.714 62 K HN 0.176 nan 8.250 nan 0.000 0.447 63 L N 0.488 121.662 121.223 -0.081 0.000 1.961 63 L HA -0.043 4.296 4.340 -0.001 0.000 0.209 63 L C 2.022 178.799 176.870 -0.154 0.000 1.075 63 L CA 1.682 56.422 54.840 -0.166 0.000 0.749 63 L CB -0.839 41.013 42.059 -0.344 0.000 0.890 63 L HN 0.289 nan 8.230 nan 0.000 0.433 64 L N -0.631 120.486 121.223 -0.177 0.000 2.137 64 L HA -0.289 4.050 4.340 -0.001 0.000 0.213 64 L C 2.726 179.587 176.870 -0.014 0.000 1.085 64 L CA 1.585 56.377 54.840 -0.080 0.000 0.760 64 L CB -0.874 41.146 42.059 -0.064 0.000 0.893 64 L HN 0.483 nan 8.230 nan 0.000 0.434 65 S N 0.098 115.785 115.700 -0.021 0.000 2.345 65 S HA -0.156 4.313 4.470 -0.001 0.000 0.220 65 S C 1.773 176.381 174.600 0.013 0.000 1.031 65 S CA 1.538 59.736 58.200 -0.003 0.000 0.996 65 S CB -0.166 63.032 63.200 -0.003 0.000 0.882 65 S HN 0.457 nan 8.310 nan 0.000 0.445 66 N N 1.433 120.140 118.700 0.012 0.000 2.091 66 N HA -0.121 4.618 4.740 -0.001 0.000 0.193 66 N C 1.530 177.073 175.510 0.055 0.000 1.021 66 N CA 1.767 54.832 53.050 0.026 0.000 0.862 66 N CB -0.830 37.670 38.487 0.021 0.000 1.018 66 N HN 0.559 nan 8.380 nan 0.000 0.429 67 V N -1.924 118.045 119.914 0.091 0.000 3.577 67 V HA 0.250 4.370 4.120 -0.001 0.000 0.294 67 V C 1.683 177.898 176.094 0.202 0.000 1.317 67 V CA 0.269 62.684 62.300 0.193 0.000 1.169 67 V CB -0.394 31.598 31.823 0.281 0.000 1.011 67 V HN 0.056 nan 8.190 nan 0.000 0.426 68 K N 0.791 121.250 120.400 0.098 0.000 2.155 68 K HA -0.032 4.287 4.320 -0.001 0.000 0.203 68 K C 2.121 178.737 176.600 0.027 0.000 1.052 68 K CA 0.980 57.305 56.287 0.063 0.000 0.948 68 K CB -0.011 32.497 32.500 0.013 0.000 0.728 68 K HN 0.473 nan 8.250 nan 0.000 0.448 69 K N 0.566 120.970 120.400 0.008 0.000 2.009 69 K HA -0.236 4.084 4.320 -0.001 0.000 0.210 69 K C 2.090 178.643 176.600 -0.078 0.000 1.049 69 K CA 1.930 58.196 56.287 -0.035 0.000 0.929 69 K CB -0.088 32.392 32.500 -0.033 0.000 0.714 69 K HN 0.315 nan 8.250 nan 0.000 0.440 70 E N -0.344 119.782 120.200 -0.123 0.000 2.122 70 E HA -0.085 4.264 4.350 -0.001 0.000 0.190 70 E C -0.202 176.098 176.600 -0.501 0.000 0.977 70 E CA 0.476 56.665 56.400 -0.353 0.000 0.820 70 E CB 0.304 29.703 29.700 -0.501 0.000 0.770 70 E HN 0.240 nan 8.360 nan 0.000 0.462 71 Y N -0.195 120.132 120.300 0.045 0.000 2.915 71 Y HA 0.307 4.857 4.550 -0.001 0.000 0.350 71 Y C -2.106 173.844 175.900 0.082 0.000 1.061 71 Y CA -2.517 55.636 58.100 0.088 0.000 1.179 71 Y CB 1.158 39.673 38.460 0.091 0.000 1.180 71 Y HN 0.120 nan 8.280 nan 0.000 0.605 72 P HA -0.152 nan 4.420 nan 0.000 0.217 72 P C -0.496 176.722 177.300 -0.136 0.000 1.150 72 P CA 1.439 64.496 63.100 -0.072 0.000 0.832 72 P CB 0.110 31.648 31.700 -0.269 0.000 0.787 73 Y N 0.368 120.700 120.300 0.052 0.000 2.452 73 Y HA 0.298 4.847 4.550 -0.001 0.000 0.348 73 Y C 1.050 176.972 175.900 0.038 0.000 0.985 73 Y CA -0.318 57.803 58.100 0.035 0.000 1.214 73 Y CB 0.083 38.566 38.460 0.038 0.000 1.136 73 Y HN -0.014 nan 8.280 nan 0.000 0.523 74 Q N 1.068 120.926 119.800 0.096 0.000 2.496 74 Q HA 0.578 4.917 4.340 -0.001 0.000 0.286 74 Q C -0.485 175.493 176.000 -0.037 0.000 1.103 74 Q CA -1.259 54.574 55.803 0.050 0.000 0.813 74 Q CB 2.387 31.144 28.738 0.032 0.000 1.444 74 Q HN 0.670 nan 8.270 nan 0.000 0.443 75 T N -2.475 112.038 114.554 -0.068 0.000 2.948 75 T HA 0.665 5.015 4.350 -0.001 0.000 0.285 75 T C -2.451 172.052 174.700 -0.329 0.000 1.019 75 T CA -1.973 59.968 62.100 -0.266 0.000 1.013 75 T CB 1.134 69.908 68.868 -0.158 0.000 1.117 75 T HN 0.193 nan 8.240 nan 0.000 0.533 76 P HA 0.314 nan 4.420 nan 0.000 0.275 76 P C -0.710 176.626 177.300 0.061 0.000 1.270 76 P CA -0.697 62.198 63.100 -0.342 0.000 0.791 76 P CB 0.210 31.578 31.700 -0.554 0.000 1.089 77 V N 1.459 121.489 119.914 0.193 0.000 2.461 77 V HA 0.058 4.178 4.120 -0.001 0.000 0.275 77 V C 0.571 176.914 176.094 0.416 0.000 1.047 77 V CA -0.601 61.858 62.300 0.265 0.000 0.955 77 V CB 0.481 32.393 31.823 0.149 0.000 0.988 77 V HN 0.394 nan 8.190 nan 0.000 0.471 78 L N 6.068 127.518 121.223 0.378 0.000 2.653 78 L HA 0.310 4.650 4.340 -0.001 0.000 0.288 78 L C 1.253 178.205 176.870 0.138 0.000 1.243 78 L CA 1.714 56.663 54.840 0.182 0.000 0.906 78 L CB -0.284 41.795 42.059 0.033 0.000 1.154 78 L HN 1.041 nan 8.230 nan 0.000 0.498 79 G N 3.374 112.220 108.800 0.077 0.000 2.168 79 G HA2 -0.387 3.573 3.960 -0.001 0.000 0.257 79 G HA3 -0.387 3.573 3.960 -0.001 0.000 0.257 79 G C 1.183 176.209 174.900 0.210 0.000 0.997 79 G CA 0.846 46.036 45.100 0.150 0.000 0.708 79 G HN 0.914 nan 8.290 nan 0.000 0.520 80 R N 0.333 121.001 120.500 0.281 0.000 2.057 80 R HA 0.321 4.661 4.340 -0.001 0.000 0.224 80 R C 1.620 178.092 176.300 0.286 0.000 1.136 80 R CA 1.747 57.988 56.100 0.236 0.000 0.968 80 R CB 0.007 30.430 30.300 0.205 0.000 0.863 80 R HN 0.857 nan 8.270 nan 0.000 0.433 81 S N -1.895 114.017 115.700 0.354 0.000 2.685 81 S HA 0.167 4.636 4.470 -0.001 0.000 0.282 81 S C -0.152 174.593 174.600 0.241 0.000 1.159 81 S CA -0.961 57.422 58.200 0.306 0.000 0.833 81 S CB 1.800 65.115 63.200 0.190 0.000 1.151 81 S HN 0.265 nan 8.310 nan 0.000 0.485 82 Q N 0.655 120.482 119.800 0.045 0.000 2.360 82 Q HA 0.241 4.581 4.340 -0.001 0.000 0.202 82 Q C -0.129 175.955 176.000 0.139 0.000 0.915 82 Q CA 0.056 55.817 55.803 -0.071 0.000 0.943 82 Q CB 0.236 28.804 28.738 -0.283 0.000 1.064 82 Q HN 0.655 nan 8.270 nan 0.000 0.511 83 S N -0.193 115.595 115.700 0.145 0.000 2.586 83 S HA 0.515 4.984 4.470 -0.001 0.000 0.274 83 S C 1.052 175.646 174.600 -0.010 0.000 1.281 83 S CA -0.045 58.196 58.200 0.069 0.000 1.035 83 S CB 1.456 64.676 63.200 0.032 0.000 0.962 83 S HN 0.489 nan 8.310 nan 0.000 0.512 84 G N 0.687 109.447 108.800 -0.066 0.000 2.179 84 G HA2 -0.238 3.722 3.960 -0.001 0.000 0.260 84 G HA3 -0.238 3.722 3.960 -0.001 0.000 0.260 84 G C -0.355 174.345 174.900 -0.332 0.000 0.977 84 G CA -0.281 44.687 45.100 -0.220 0.000 0.641 84 G HN 0.648 nan 8.290 nan 0.000 0.533 85 W N 0.582 121.878 121.300 -0.006 0.000 2.469 85 W HA 0.640 5.300 4.660 -0.001 0.000 0.320 85 W C 0.733 177.258 176.519 0.011 0.000 1.086 85 W CA -0.750 56.595 57.345 0.001 0.000 1.211 85 W CB 1.133 30.573 29.460 -0.034 0.000 1.298 85 W HN -0.088 nan 8.180 nan 0.000 0.525 86 D N 1.239 121.825 120.400 0.311 0.000 2.264 86 D HA -0.070 4.569 4.640 -0.001 0.000 0.208 86 D C 0.218 176.625 176.300 0.178 0.000 0.966 86 D CA 1.421 55.544 54.000 0.205 0.000 0.864 86 D CB 0.360 41.281 40.800 0.202 0.000 0.933 86 D HN 0.230 nan 8.370 nan 0.000 0.499 87 K N -1.320 119.198 120.400 0.197 0.000 2.578 87 K HA 0.276 4.595 4.320 -0.001 0.000 0.269 87 K C -1.680 174.916 176.600 -0.007 0.000 0.941 87 K CA -0.441 55.904 56.287 0.097 0.000 0.847 87 K CB 1.963 34.537 32.500 0.123 0.000 1.397 87 K HN -0.292 nan 8.250 nan 0.000 0.422 88 T N 2.910 117.405 114.554 -0.100 0.000 2.963 88 T HA 0.242 4.591 4.350 -0.001 0.000 0.328 88 T C -1.151 173.410 174.700 -0.232 0.000 1.048 88 T CA -0.802 61.142 62.100 -0.260 0.000 1.033 88 T CB 0.616 69.261 68.868 -0.373 0.000 1.010 88 T HN 0.589 nan 8.240 nan 0.000 0.469 89 E N 1.873 121.911 120.200 -0.271 0.000 2.355 89 E HA 0.809 5.159 4.350 -0.001 0.000 0.261 89 E C 0.410 176.649 176.600 -0.601 0.000 0.943 89 E CA -1.315 54.917 56.400 -0.281 0.000 0.806 89 E CB 1.754 31.393 29.700 -0.102 0.000 1.286 89 E HN 0.696 nan 8.360 nan 0.000 0.424 90 G N 0.436 108.894 108.800 -0.570 0.000 2.681 90 G HA2 -0.252 3.708 3.960 -0.001 0.000 0.220 90 G HA3 -0.252 3.708 3.960 -0.001 0.000 0.220 90 G C -0.245 174.510 174.900 -0.242 0.000 1.353 90 G CA -0.174 44.574 45.100 -0.587 0.000 0.872 90 G HN 0.484 nan 8.290 nan 0.000 0.557 91 S N 0.483 116.095 115.700 -0.147 0.000 3.456 91 S HA 0.289 4.759 4.470 -0.001 0.000 0.229 91 S C 0.222 174.792 174.600 -0.049 0.000 1.416 91 S CA 0.128 58.294 58.200 -0.058 0.000 1.197 91 S CB -0.397 62.792 63.200 -0.018 0.000 1.201 91 S HN 0.743 nan 8.310 nan 0.000 0.479 92 Y N 2.458 122.655 120.300 -0.171 0.000 2.721 92 Y HA 0.184 4.734 4.550 -0.001 0.000 0.329 92 Y C 0.447 176.293 175.900 -0.092 0.000 1.211 92 Y CA 0.345 58.354 58.100 -0.151 0.000 1.512 92 Y CB 0.306 38.659 38.460 -0.179 0.000 1.249 92 Y HN 0.259 nan 8.280 nan 0.000 0.549 93 S N 3.550 118.867 115.700 -0.639 0.000 2.503 93 S HA 0.371 4.841 4.470 -0.001 0.000 0.301 93 S C 0.360 174.563 174.600 -0.662 0.000 1.087 93 S CA -0.547 57.373 58.200 -0.466 0.000 1.042 93 S CB 1.639 64.689 63.200 -0.251 0.000 1.043 93 S HN 0.830 nan 8.310 nan 0.000 0.489 94 S N 1.704 117.228 115.700 -0.293 0.000 2.478 94 S HA -0.001 4.469 4.470 -0.001 0.000 0.222 94 S C 1.623 176.152 174.600 -0.118 0.000 1.008 94 S CA 1.009 59.117 58.200 -0.154 0.000 0.928 94 S CB -0.002 63.217 63.200 0.031 0.000 0.781 94 S HN 0.935 nan 8.310 nan 0.000 0.518 95 T N 0.718 115.204 114.554 -0.114 0.000 3.235 95 T HA 0.307 4.657 4.350 -0.001 0.000 0.251 95 T C 0.368 175.011 174.700 -0.095 0.000 1.060 95 T CA -0.385 61.667 62.100 -0.080 0.000 0.949 95 T CB -0.707 68.126 68.868 -0.058 0.000 1.020 95 T HN 0.123 nan 8.240 nan 0.000 0.564 96 V N -1.654 118.182 119.914 -0.128 0.000 2.837 96 V HA 0.891 5.010 4.120 -0.001 0.000 0.310 96 V C 1.719 177.749 176.094 -0.107 0.000 1.059 96 V CA -0.658 61.569 62.300 -0.123 0.000 1.004 96 V CB 0.538 32.274 31.823 -0.145 0.000 1.045 96 V HN 0.201 nan 8.190 nan 0.000 0.465 97 A N 1.308 124.062 122.820 -0.110 0.000 1.845 97 A HA 0.031 4.351 4.320 -0.001 0.000 0.215 97 A C 1.182 178.707 177.584 -0.098 0.000 1.195 97 A CA 1.859 53.833 52.037 -0.105 0.000 0.616 97 A CB -0.450 18.471 19.000 -0.131 0.000 0.832 97 A HN 1.001 nan 8.150 nan 0.000 0.443 98 E N -0.859 119.266 120.200 -0.125 0.000 2.339 98 E HA 0.452 4.801 4.350 -0.001 0.000 0.262 98 E C -0.954 175.618 176.600 -0.046 0.000 0.934 98 E CA -0.357 55.975 56.400 -0.114 0.000 0.802 98 E CB 1.314 30.840 29.700 -0.289 0.000 1.275 98 E HN 0.494 nan 8.360 nan 0.000 0.427 99 D N -0.435 120.011 120.400 0.078 0.000 2.469 99 D HA 0.318 4.957 4.640 -0.001 0.000 0.278 99 D C 0.982 177.436 176.300 0.257 0.000 1.231 99 D CA -0.336 53.750 54.000 0.143 0.000 1.075 99 D CB 0.080 40.993 40.800 0.188 0.000 1.121 99 D HN 0.452 nan 8.370 nan 0.000 0.571 100 G N -2.562 106.378 108.800 0.234 0.000 2.777 100 G HA2 0.312 4.271 3.960 -0.001 0.000 0.211 100 G HA3 0.312 4.271 3.960 -0.001 0.000 0.211 100 G C 1.198 176.297 174.900 0.332 0.000 1.149 100 G CA -0.004 45.252 45.100 0.261 0.000 0.785 100 G HN 1.063 nan 8.290 nan 0.000 0.536 101 G N -0.874 108.064 108.800 0.230 0.000 2.258 101 G HA2 -0.207 3.753 3.960 -0.001 0.000 0.274 101 G HA3 -0.207 3.753 3.960 -0.001 0.000 0.274 101 G C 0.037 174.871 174.900 -0.109 0.000 1.021 101 G CA 0.471 45.450 45.100 -0.201 0.000 0.798 101 G HN 0.773 nan 8.290 nan 0.000 0.507 102 V N -0.213 119.740 119.914 0.066 0.000 2.495 102 V HA 0.914 5.033 4.120 -0.001 0.000 0.298 102 V C 0.384 176.580 176.094 0.171 0.000 1.031 102 V CA -0.045 62.324 62.300 0.115 0.000 0.871 102 V CB 1.671 33.580 31.823 0.144 0.000 0.988 102 V HN 1.367 nan 8.190 nan 0.000 0.432 103 A N 5.229 128.168 122.820 0.198 0.000 2.587 103 A HA 0.933 5.253 4.320 -0.001 0.000 0.293 103 A C -1.391 176.320 177.584 0.211 0.000 1.087 103 A CA -0.530 51.642 52.037 0.225 0.000 0.692 103 A CB 1.604 20.720 19.000 0.193 0.000 1.291 103 A HN 0.694 nan 8.150 nan 0.000 0.407 104 I N 1.625 122.295 120.570 0.166 0.000 2.466 104 I HA 0.529 4.699 4.170 -0.001 0.000 0.289 104 I C -0.094 176.072 176.117 0.082 0.000 1.026 104 I CA -0.998 60.353 61.300 0.086 0.000 1.078 104 I CB 1.961 40.003 38.000 0.069 0.000 1.249 104 I HN 0.645 nan 8.210 nan 0.000 0.429 105 V N 2.353 122.291 119.914 0.040 0.000 3.096 105 V HA 0.907 5.026 4.120 -0.001 0.000 0.319 105 V C -0.313 175.817 176.094 0.060 0.000 1.103 105 V CA -0.417 61.930 62.300 0.079 0.000 1.016 105 V CB 1.916 33.807 31.823 0.114 0.000 1.090 105 V HN 0.786 nan 8.190 nan 0.000 0.449 106 S N 0.118 115.960 115.700 0.236 0.000 2.556 106 S HA 0.396 4.865 4.470 -0.001 0.000 0.280 106 S C 0.076 174.937 174.600 0.436 0.000 1.141 106 S CA -0.106 58.275 58.200 0.302 0.000 0.883 106 S CB 1.992 65.289 63.200 0.162 0.000 1.103 106 S HN 1.101 nan 8.310 nan 0.000 0.453 107 K N 2.298 122.958 120.400 0.434 0.000 2.103 107 K HA 0.159 4.479 4.320 -0.001 0.000 0.204 107 K C -0.261 176.327 176.600 -0.020 0.000 1.052 107 K CA 1.076 57.471 56.287 0.181 0.000 0.945 107 K CB -0.052 32.511 32.500 0.104 0.000 0.722 107 K HN 0.660 nan 8.250 nan 0.000 0.443 108 Y N 0.528 120.750 120.300 -0.129 0.000 2.488 108 Y HA 0.330 4.880 4.550 -0.001 0.000 0.325 108 Y C -2.122 173.306 175.900 -0.786 0.000 1.204 108 Y CA -3.414 54.459 58.100 -0.377 0.000 1.229 108 Y CB 0.743 39.067 38.460 -0.226 0.000 1.274 108 Y HN -0.064 nan 8.280 nan 0.000 0.493 109 P HA 0.042 nan 4.420 nan 0.000 0.267 109 P C -0.708 176.403 177.300 -0.316 0.000 1.205 109 P CA 0.431 62.913 63.100 -1.030 0.000 0.765 109 P CB 0.358 31.786 31.700 -0.454 0.000 0.828 110 I N 4.180 124.708 120.570 -0.070 0.000 2.291 110 I HA 0.121 4.291 4.170 -0.001 0.000 0.292 110 I C 1.473 177.610 176.117 0.034 0.000 1.064 110 I CA -0.068 61.236 61.300 0.006 0.000 1.269 110 I CB 0.586 38.630 38.000 0.073 0.000 1.418 110 I HN 0.316 nan 8.210 nan 0.000 0.485 111 K N 4.041 124.444 120.400 0.004 0.000 2.296 111 K HA 0.048 4.367 4.320 -0.001 0.000 0.200 111 K C 0.491 177.140 176.600 0.080 0.000 1.048 111 K CA 0.815 57.125 56.287 0.039 0.000 0.966 111 K CB 0.340 32.854 32.500 0.023 0.000 0.754 111 K HN 0.557 nan 8.250 nan 0.000 0.466 112 E N 0.943 121.199 120.200 0.092 0.000 2.321 112 E HA 0.125 4.475 4.350 -0.001 0.000 0.278 112 E C -1.826 174.884 176.600 0.183 0.000 0.902 112 E CA -0.731 55.772 56.400 0.172 0.000 0.758 112 E CB 1.375 31.239 29.700 0.272 0.000 1.213 112 E HN -0.043 nan 8.360 nan 0.000 0.426 113 K N 4.871 125.421 120.400 0.249 0.000 2.507 113 K HA 0.573 4.892 4.320 -0.001 0.000 0.252 113 K C -0.851 176.063 176.600 0.524 0.000 0.943 113 K CA -0.731 55.761 56.287 0.341 0.000 0.808 113 K CB 1.474 34.109 32.500 0.225 0.000 1.142 113 K HN 0.348 nan 8.250 nan 0.000 0.426 114 I N 3.123 124.023 120.570 0.550 0.000 2.498 114 I HA 0.178 4.347 4.170 -0.001 0.000 0.290 114 I C -0.427 175.652 176.117 -0.062 0.000 1.032 114 I CA -0.972 60.533 61.300 0.342 0.000 1.073 114 I CB 2.446 40.702 38.000 0.426 0.000 1.251 114 I HN 0.743 nan 8.210 nan 0.000 0.426 115 Q N 5.304 124.765 119.800 -0.565 0.000 2.248 115 Q HA 0.552 4.892 4.340 -0.001 0.000 0.263 115 Q C -1.140 174.433 176.000 -0.711 0.000 1.007 115 Q CA -0.741 54.502 55.803 -0.935 0.000 0.877 115 Q CB 2.840 30.571 28.738 -1.677 0.000 1.315 115 Q HN 0.571 nan 8.270 nan 0.000 0.454 116 H N 0.984 119.462 119.070 -0.987 0.000 3.096 116 H HA 0.338 4.893 4.556 -0.001 0.000 0.335 116 H C -1.881 172.933 175.328 -0.857 0.000 0.990 116 H CA -0.460 54.997 56.048 -0.984 0.000 1.393 116 H CB 1.768 30.496 29.762 -1.723 0.000 1.742 116 H HN 0.560 nan 8.280 nan 0.000 0.501 117 V N 6.506 126.107 119.914 -0.521 0.000 2.432 117 V HA 0.153 4.273 4.120 -0.001 0.000 0.275 117 V C 0.257 176.273 176.094 -0.130 0.000 1.043 117 V CA -0.502 61.604 62.300 -0.324 0.000 0.925 117 V CB 0.336 32.049 31.823 -0.183 0.000 0.985 117 V HN 0.461 nan 8.190 nan 0.000 0.466 118 F N 3.849 123.868 119.950 0.115 0.000 2.602 118 F HA 0.129 4.655 4.527 -0.001 0.000 0.367 118 F C 1.548 177.397 175.800 0.081 0.000 1.126 118 F CA 0.000 58.098 58.000 0.163 0.000 1.321 118 F CB 0.250 39.319 39.000 0.115 0.000 1.094 118 F HN 0.496 nan 8.300 nan 0.000 0.594 119 K N 0.675 121.262 120.400 0.312 0.000 2.167 119 K HA 0.027 4.346 4.320 -0.001 0.000 0.203 119 K C 0.417 177.092 176.600 0.125 0.000 1.052 119 K CA 0.757 57.138 56.287 0.157 0.000 0.956 119 K CB -0.004 32.577 32.500 0.134 0.000 0.735 119 K HN 0.507 nan 8.250 nan 0.000 0.451 120 S N 0.327 116.106 115.700 0.132 0.000 2.585 120 S HA 0.567 5.037 4.470 -0.001 0.000 0.277 120 S C 0.048 174.695 174.600 0.079 0.000 1.241 120 S CA -0.851 57.392 58.200 0.071 0.000 1.041 120 S CB 1.907 65.116 63.200 0.014 0.000 0.987 120 S HN 0.338 nan 8.310 nan 0.000 0.512 121 G N -0.023 108.817 108.800 0.066 0.000 2.761 121 G HA2 0.465 4.424 3.960 -0.001 0.000 0.296 121 G HA3 0.465 4.424 3.960 -0.001 0.000 0.296 121 G C -1.067 173.879 174.900 0.077 0.000 1.416 121 G CA -0.509 44.632 45.100 0.068 0.000 1.105 121 G HN 0.860 nan 8.290 nan 0.000 0.565 122 c N 1.410 120.058 118.600 0.080 0.000 2.382 122 c HA 0.841 5.411 4.570 -0.001 0.000 0.363 122 c C 1.568 175.715 174.090 0.094 0.000 1.213 122 c CA 0.559 56.950 56.329 0.104 0.000 2.363 122 c CB 0.293 42.870 42.510 0.112 0.000 2.397 122 c HN 1.172 nan 8.230 nan 0.000 0.573 123 G N 2.070 110.930 108.800 0.101 0.000 2.460 123 G HA2 0.208 4.168 3.960 -0.001 0.000 0.230 123 G HA3 0.208 4.168 3.960 -0.001 0.000 0.230 123 G C 0.291 175.349 174.900 0.263 0.000 1.248 123 G CA 0.836 46.027 45.100 0.152 0.000 0.863 123 G HN 1.109 nan 8.290 nan 0.000 0.549 124 F N -0.550 119.394 119.950 -0.010 0.000 2.568 124 F HA -0.272 4.254 4.527 -0.001 0.000 0.650 124 F C 1.698 177.479 175.800 -0.032 0.000 0.492 124 F CA 2.164 60.155 58.000 -0.015 0.000 0.801 124 F CB -0.754 38.246 39.000 -0.001 0.000 1.661 124 F HN 0.548 nan 8.300 nan 0.000 0.261 125 D N -0.347 120.141 120.400 0.148 0.000 2.367 125 D HA 0.049 4.688 4.640 -0.001 0.000 0.207 125 D C 1.647 177.964 176.300 0.028 0.000 1.034 125 D CA 1.042 55.079 54.000 0.062 0.000 0.861 125 D CB -0.193 40.644 40.800 0.061 0.000 0.943 125 D HN 0.507 nan 8.370 nan 0.000 0.515 126 N N -0.080 118.639 118.700 0.031 0.000 2.282 126 N HA -0.103 4.636 4.740 -0.001 0.000 0.185 126 N C 0.225 175.721 175.510 -0.023 0.000 1.099 126 N CA 0.154 53.216 53.050 0.019 0.000 0.878 126 N CB 0.054 38.565 38.487 0.039 0.000 0.993 126 N HN -0.155 nan 8.380 nan 0.000 0.481 127 D N 1.277 121.643 120.400 -0.056 0.000 2.982 127 D HA 0.084 4.724 4.640 -0.001 0.000 0.238 127 D C -0.664 175.570 176.300 -0.110 0.000 1.168 127 D CA 0.061 54.001 54.000 -0.099 0.000 0.947 127 D CB -0.567 40.141 40.800 -0.154 0.000 1.147 127 D HN 0.410 nan 8.370 nan 0.000 0.450 128 S N -0.354 115.296 115.700 -0.083 0.000 2.615 128 S HA 0.283 4.753 4.470 -0.001 0.000 0.268 128 S C -0.516 174.049 174.600 -0.059 0.000 1.146 128 S CA -1.054 57.095 58.200 -0.085 0.000 0.818 128 S CB 0.657 63.802 63.200 -0.091 0.000 1.111 128 S HN -0.030 nan 8.310 nan 0.000 0.465 129 N N 1.196 119.861 118.700 -0.058 0.000 2.758 129 N HA 0.272 5.011 4.740 -0.001 0.000 0.293 129 N C -0.671 174.826 175.510 -0.022 0.000 1.273 129 N CA -0.151 52.853 53.050 -0.077 0.000 1.022 129 N CB 0.064 38.468 38.487 -0.139 0.000 1.334 129 N HN 0.480 nan 8.380 nan 0.000 0.519 130 K N -0.094 120.337 120.400 0.051 0.000 2.414 130 K HA 0.354 4.673 4.320 -0.001 0.000 0.272 130 K C 0.895 177.459 176.600 -0.060 0.000 0.993 130 K CA 0.144 56.496 56.287 0.110 0.000 0.964 130 K CB 0.642 33.261 32.500 0.199 0.000 0.925 130 K HN 0.333 nan 8.250 nan 0.000 0.487 131 G N 1.363 109.965 108.800 -0.329 0.000 2.441 131 G HA2 0.352 4.312 3.960 -0.001 0.000 0.225 131 G HA3 0.352 4.312 3.960 -0.001 0.000 0.225 131 G C -1.838 172.671 174.900 -0.650 0.000 1.200 131 G CA -0.770 43.542 45.100 -1.314 0.000 0.947 131 G HN 0.551 nan 8.290 nan 0.000 0.484 132 F N -1.063 118.533 119.950 -0.591 0.000 2.626 132 F HA 0.861 5.388 4.527 -0.000 0.000 0.311 132 F C -1.024 174.646 175.800 -0.217 0.000 1.088 132 F CA -1.478 56.363 58.000 -0.265 0.000 0.949 132 F CB 1.934 40.819 39.000 -0.193 0.000 1.322 132 F HN 0.425 nan 8.300 nan 0.000 0.461 133 V N 2.668 122.662 119.914 0.134 0.000 2.448 133 V HA 0.354 4.473 4.120 -0.001 0.000 0.295 133 V C -1.329 174.941 176.094 0.294 0.000 1.025 133 V CA -0.764 61.601 62.300 0.108 0.000 0.859 133 V CB 1.398 33.354 31.823 0.222 0.000 0.988 133 V HN 0.849 nan 8.190 nan 0.000 0.431 134 Y N 4.183 124.586 120.300 0.171 0.000 2.360 134 Y HA 0.733 5.282 4.550 -0.001 0.000 0.337 134 Y C 0.187 176.254 175.900 0.279 0.000 1.039 134 Y CA -0.378 57.875 58.100 0.255 0.000 1.109 134 Y CB 1.954 40.608 38.460 0.323 0.000 1.201 134 Y HN 0.733 nan 8.280 nan 0.000 0.458 135 T N 3.804 117.992 114.554 -0.610 0.000 2.921 135 T HA 0.338 4.688 4.350 -0.001 0.000 0.297 135 T C -1.325 172.952 174.700 -0.705 0.000 1.013 135 T CA -1.164 60.637 62.100 -0.498 0.000 0.990 135 T CB 1.484 70.264 68.868 -0.147 0.000 1.023 135 T HN 0.763 nan 8.240 nan 0.000 0.447 136 K N 3.978 124.106 120.400 -0.453 0.000 2.234 136 K HA 0.591 4.910 4.320 -0.001 0.000 0.277 136 K C -1.011 175.460 176.600 -0.214 0.000 1.038 136 K CA -0.804 55.315 56.287 -0.281 0.000 0.888 136 K CB 0.533 33.053 32.500 0.034 0.000 1.091 136 K HN 0.691 nan 8.250 nan 0.000 0.467 137 I N 3.109 123.518 120.570 -0.269 0.000 2.530 137 I HA 0.211 4.381 4.170 -0.001 0.000 0.297 137 I C -0.486 175.525 176.117 -0.178 0.000 1.011 137 I CA -0.850 60.341 61.300 -0.182 0.000 1.107 137 I CB 2.104 40.007 38.000 -0.162 0.000 1.285 137 I HN 0.675 nan 8.210 nan 0.000 0.436 138 E N 6.748 126.873 120.200 -0.125 0.000 2.092 138 E HA 0.282 4.631 4.350 -0.001 0.000 0.271 138 E C -0.958 175.608 176.600 -0.057 0.000 0.919 138 E CA -0.722 55.625 56.400 -0.089 0.000 0.760 138 E CB 1.111 30.781 29.700 -0.051 0.000 1.106 138 E HN 0.459 nan 8.360 nan 0.000 0.408 139 K N 4.481 124.811 120.400 -0.117 0.000 2.413 139 K HA 0.269 4.589 4.320 -0.001 0.000 0.257 139 K C -0.685 175.885 176.600 -0.050 0.000 0.946 139 K CA -0.418 55.774 56.287 -0.159 0.000 0.823 139 K CB 0.558 32.673 32.500 -0.641 0.000 1.109 139 K HN 0.720 nan 8.250 nan 0.000 0.427 140 N N 3.495 122.235 118.700 0.066 0.000 2.725 140 N HA -0.269 4.471 4.740 -0.001 0.000 0.251 140 N C 0.525 176.047 175.510 0.019 0.000 1.031 140 N CA 0.502 53.581 53.050 0.049 0.000 0.720 140 N CB -0.873 37.635 38.487 0.035 0.000 0.930 140 N HN 1.102 nan 8.380 nan 0.000 0.543 141 G N -0.920 107.891 108.800 0.017 0.000 2.347 141 G HA2 -0.390 3.569 3.960 -0.001 0.000 0.247 141 G HA3 -0.390 3.569 3.960 -0.001 0.000 0.247 141 G C 0.171 175.073 174.900 0.004 0.000 1.037 141 G CA 0.950 46.057 45.100 0.012 0.000 0.622 141 G HN 0.458 nan 8.290 nan 0.000 0.521 142 K N 0.790 121.185 120.400 -0.007 0.000 2.118 142 K HA 0.433 4.753 4.320 -0.001 0.000 0.264 142 K C -0.047 176.534 176.600 -0.032 0.000 1.000 142 K CA -0.486 55.796 56.287 -0.008 0.000 0.929 142 K CB 0.724 33.221 32.500 -0.004 0.000 1.021 142 K HN 0.330 nan 8.250 nan 0.000 0.463 143 N N 0.513 119.203 118.700 -0.016 0.000 2.456 143 N HA 0.303 5.042 4.740 -0.001 0.000 0.288 143 N C -1.380 174.066 175.510 -0.106 0.000 1.059 143 N CA -0.475 52.528 53.050 -0.079 0.000 0.946 143 N CB 1.564 40.040 38.487 -0.018 0.000 1.150 143 N HN 0.095 nan 8.380 nan 0.000 0.479 144 V N 2.863 122.622 119.914 -0.258 0.000 3.102 144 V HA 0.444 4.563 4.120 -0.001 0.000 0.312 144 V C -1.422 174.437 176.094 -0.391 0.000 1.135 144 V CA -0.536 61.681 62.300 -0.139 0.000 1.022 144 V CB 2.101 33.916 31.823 -0.014 0.000 1.056 144 V HN 0.732 nan 8.190 nan 0.000 0.436 145 H N 3.076 122.216 119.070 0.117 0.000 2.689 145 H HA 0.603 5.159 4.556 -0.001 0.000 0.346 145 H C -1.399 174.013 175.328 0.140 0.000 1.037 145 H CA -0.495 55.603 56.048 0.083 0.000 1.234 145 H CB 2.062 31.932 29.762 0.181 0.000 1.572 145 H HN 0.438 nan 8.280 nan 0.000 0.524 146 V N 5.227 125.204 119.914 0.105 0.000 2.487 146 V HA 0.323 4.442 4.120 -0.001 0.000 0.298 146 V C 0.180 176.346 176.094 0.119 0.000 1.028 146 V CA -0.570 61.800 62.300 0.115 0.000 0.860 146 V CB 2.029 33.845 31.823 -0.011 0.000 0.991 146 V HN 0.599 nan 8.190 nan 0.000 0.427 147 I N 4.097 124.781 120.570 0.190 0.000 2.355 147 I HA 0.538 4.708 4.170 -0.001 0.000 0.288 147 I C 0.819 177.035 176.117 0.164 0.000 0.999 147 I CA -0.215 61.209 61.300 0.206 0.000 1.163 147 I CB 1.676 39.778 38.000 0.170 0.000 1.316 147 I HN 0.729 nan 8.210 nan 0.000 0.454 148 G N 3.363 112.267 108.800 0.173 0.000 2.377 148 G HA2 0.569 4.529 3.960 -0.001 0.000 0.299 148 G HA3 0.569 4.529 3.960 -0.001 0.000 0.299 148 G C -0.625 174.403 174.900 0.214 0.000 1.150 148 G CA -0.151 45.043 45.100 0.157 0.000 0.847 148 G HN 0.481 nan 8.290 nan 0.000 0.501 149 T N -0.986 113.701 114.554 0.222 0.000 2.853 149 T HA 0.516 4.866 4.350 -0.001 0.000 0.311 149 T C -1.674 173.236 174.700 0.349 0.000 1.307 149 T CA -0.733 61.548 62.100 0.302 0.000 1.019 149 T CB 1.631 70.718 68.868 0.365 0.000 1.264 149 T HN 0.701 nan 8.240 nan 0.000 0.497 150 H N 2.402 121.631 119.070 0.265 0.000 3.108 150 H HA 0.417 4.973 4.556 -0.001 0.000 0.301 150 H C 0.191 175.711 175.328 0.319 0.000 1.139 150 H CA -0.586 55.602 56.048 0.233 0.000 1.552 150 H CB 0.945 30.806 29.762 0.164 0.000 1.663 150 H HN 0.908 nan 8.280 nan 0.000 0.517 151 T N 1.048 115.721 114.554 0.199 0.000 2.729 151 T HA 0.011 4.361 4.350 -0.001 0.000 0.298 151 T C 0.640 175.273 174.700 -0.112 0.000 1.013 151 T CA -0.781 61.344 62.100 0.043 0.000 0.957 151 T CB 1.026 69.870 68.868 -0.040 0.000 1.130 151 T HN 0.568 nan 8.240 nan 0.000 0.526 152 Q N 0.702 120.427 119.800 -0.125 0.000 2.263 152 Q HA 0.218 4.558 4.340 -0.001 0.000 0.289 152 Q C -0.430 175.527 176.000 -0.072 0.000 1.061 152 Q CA 0.411 56.159 55.803 -0.092 0.000 0.927 152 Q CB -0.043 28.642 28.738 -0.089 0.000 1.154 152 Q HN 0.688 nan 8.270 nan 0.000 0.378 153 S N 3.528 119.193 115.700 -0.059 0.000 2.601 153 S HA 0.170 4.639 4.470 -0.001 0.000 0.271 153 S C -0.674 173.907 174.600 -0.031 0.000 1.305 153 S CA -0.722 57.461 58.200 -0.029 0.000 1.022 153 S CB 0.599 63.802 63.200 0.006 0.000 0.940 153 S HN 0.668 nan 8.310 nan 0.000 0.525 154 E N 1.985 122.152 120.200 -0.055 0.000 2.220 154 E HA 0.127 4.477 4.350 -0.001 0.000 0.272 154 E C -0.819 175.750 176.600 -0.053 0.000 1.099 154 E CA 0.070 56.436 56.400 -0.057 0.000 0.907 154 E CB 0.371 30.019 29.700 -0.088 0.000 1.022 154 E HN 0.298 nan 8.360 nan 0.000 0.428 155 D N 1.170 121.550 120.400 -0.033 0.000 2.481 155 D HA 0.190 4.830 4.640 -0.001 0.000 0.244 155 D C 0.362 176.627 176.300 -0.059 0.000 1.057 155 D CA -0.611 53.361 54.000 -0.046 0.000 0.848 155 D CB 1.896 42.684 40.800 -0.021 0.000 1.388 155 D HN 0.141 nan 8.370 nan 0.000 0.475 156 S N 1.966 117.609 115.700 -0.096 0.000 2.356 156 S HA -0.123 4.347 4.470 -0.001 0.000 0.223 156 S C 1.792 176.338 174.600 -0.090 0.000 1.032 156 S CA 0.662 58.811 58.200 -0.086 0.000 1.005 156 S CB 0.031 63.169 63.200 -0.102 0.000 0.867 156 S HN 0.471 nan 8.310 nan 0.000 0.449 157 R N 0.931 121.347 120.500 -0.141 0.000 2.096 157 R HA -0.044 4.295 4.340 -0.001 0.000 0.240 157 R C 1.113 177.391 176.300 -0.036 0.000 1.139 157 R CA 0.476 56.526 56.100 -0.084 0.000 0.952 157 R CB -1.779 28.487 30.300 -0.058 0.000 0.854 157 R HN 0.367 nan 8.270 nan 0.000 0.436 158 c N 1.764 120.352 118.600 -0.020 0.000 2.538 158 c HA 0.127 4.697 4.570 -0.001 0.000 0.408 158 c C 1.563 175.636 174.090 -0.029 0.000 1.421 158 c CA -0.745 55.581 56.329 -0.004 0.000 1.642 158 c CB -0.679 41.855 42.510 0.040 0.000 2.553 158 c HN 0.474 nan 8.230 nan 0.000 0.604 159 G N 3.154 111.894 108.800 -0.099 0.000 2.368 159 G HA2 0.381 4.340 3.960 -0.001 0.000 0.233 159 G HA3 0.381 4.340 3.960 -0.001 0.000 0.233 159 G C 0.368 175.266 174.900 -0.004 0.000 1.267 159 G CA 0.125 45.160 45.100 -0.108 0.000 0.873 159 G HN 1.377 nan 8.290 nan 0.000 0.539 160 A N 1.433 124.255 122.820 0.003 0.000 2.526 160 A HA 0.515 4.834 4.320 -0.001 0.000 0.267 160 A C 1.699 179.318 177.584 0.059 0.000 1.095 160 A CA 1.185 53.238 52.037 0.026 0.000 0.775 160 A CB -0.577 18.432 19.000 0.014 0.000 1.036 160 A HN 2.615 nan 8.150 nan 0.000 0.510 161 G N 1.768 110.606 108.800 0.063 0.000 2.213 161 G HA2 -0.261 3.699 3.960 -0.001 0.000 0.226 161 G HA3 -0.261 3.699 3.960 -0.001 0.000 0.226 161 G C 0.801 175.750 174.900 0.081 0.000 0.992 161 G CA 0.840 45.976 45.100 0.060 0.000 0.632 161 G HN 0.901 nan 8.290 nan 0.000 0.511 162 H N 1.323 120.382 119.070 -0.017 0.000 2.462 162 H HA 0.077 4.632 4.556 -0.001 0.000 0.292 162 H C 2.300 177.611 175.328 -0.028 0.000 1.049 162 H CA 1.742 57.778 56.048 -0.020 0.000 1.334 162 H CB 0.170 29.925 29.762 -0.012 0.000 1.404 162 H HN 0.507 nan 8.280 nan 0.000 0.544 163 D N -0.113 120.325 120.400 0.062 0.000 2.123 163 D HA -0.170 4.469 4.640 -0.001 0.000 0.196 163 D C 2.160 178.434 176.300 -0.043 0.000 0.992 163 D CA 0.940 54.944 54.000 0.005 0.000 0.833 163 D CB -0.157 40.643 40.800 -0.000 0.000 0.954 163 D HN 0.364 nan 8.370 nan 0.000 0.455 164 R N 1.070 121.544 120.500 -0.044 0.000 2.062 164 R HA -0.035 4.304 4.340 -0.001 0.000 0.226 164 R C 2.146 178.382 176.300 -0.105 0.000 1.125 164 R CA 0.852 56.913 56.100 -0.065 0.000 0.966 164 R CB 0.149 30.422 30.300 -0.044 0.000 0.861 164 R HN 0.004 nan 8.270 nan 0.000 0.433 165 K N 0.284 120.603 120.400 -0.136 0.000 2.063 165 K HA -0.139 4.181 4.320 -0.001 0.000 0.208 165 K C 2.089 178.566 176.600 -0.206 0.000 1.048 165 K CA 1.709 57.882 56.287 -0.190 0.000 0.928 165 K CB -0.126 32.206 32.500 -0.280 0.000 0.713 165 K HN 0.256 nan 8.250 nan 0.000 0.442 166 I N 0.518 120.956 120.570 -0.219 0.000 2.202 166 I HA -0.257 3.913 4.170 -0.001 0.000 0.242 166 I C 2.439 178.442 176.117 -0.190 0.000 1.091 166 I CA 1.050 62.243 61.300 -0.179 0.000 1.368 166 I CB -0.232 37.694 38.000 -0.123 0.000 1.058 166 I HN 0.162 nan 8.210 nan 0.000 0.410 167 R N 0.736 121.131 120.500 -0.174 0.000 2.119 167 R HA -0.229 4.110 4.340 -0.001 0.000 0.246 167 R C 2.392 178.567 176.300 -0.208 0.000 1.146 167 R CA 1.762 57.742 56.100 -0.201 0.000 0.962 167 R CB -0.510 29.709 30.300 -0.135 0.000 0.863 167 R HN 0.403 nan 8.270 nan 0.000 0.442 168 A N 1.270 123.992 122.820 -0.164 0.000 1.877 168 A HA -0.197 4.123 4.320 -0.001 0.000 0.216 168 A C 1.935 179.431 177.584 -0.146 0.000 1.186 168 A CA 1.402 53.351 52.037 -0.147 0.000 0.620 168 A CB -0.386 18.541 19.000 -0.121 0.000 0.822 168 A HN 0.343 nan 8.150 nan 0.000 0.443 169 E N -0.355 119.760 120.200 -0.142 0.000 2.085 169 E HA -0.274 4.076 4.350 -0.001 0.000 0.194 169 E C 2.279 178.800 176.600 -0.131 0.000 0.994 169 E CA 1.573 57.908 56.400 -0.109 0.000 0.801 169 E CB -0.269 29.378 29.700 -0.089 0.000 0.743 169 E HN 0.745 nan 8.360 nan 0.000 0.453 170 Q N -0.046 119.594 119.800 -0.268 0.000 2.124 170 Q HA -0.123 4.216 4.340 -0.001 0.000 0.202 170 Q C 2.230 178.040 176.000 -0.316 0.000 0.977 170 Q CA 1.353 56.845 55.803 -0.518 0.000 0.850 170 Q CB -0.050 27.981 28.738 -1.179 0.000 0.901 170 Q HN 0.352 nan 8.270 nan 0.000 0.429 171 M N 0.132 119.584 119.600 -0.246 0.000 2.156 171 M HA -0.136 4.344 4.480 -0.001 0.000 0.264 171 M C 1.921 178.152 176.300 -0.115 0.000 1.067 171 M CA 1.362 56.566 55.300 -0.161 0.000 1.131 171 M CB -0.240 32.262 32.600 -0.165 0.000 1.368 171 M HN 0.019 nan 8.290 nan 0.000 0.416 172 K N 0.668 121.009 120.400 -0.098 0.000 2.113 172 K HA -0.180 4.139 4.320 -0.001 0.000 0.208 172 K C 1.782 178.371 176.600 -0.018 0.000 1.047 172 K CA 1.438 57.689 56.287 -0.060 0.000 0.928 172 K CB -0.241 32.228 32.500 -0.051 0.000 0.716 172 K HN 0.417 nan 8.250 nan 0.000 0.446 173 E N 0.565 120.779 120.200 0.022 0.000 2.160 173 E HA -0.192 4.157 4.350 -0.001 0.000 0.195 173 E C 1.978 178.584 176.600 0.011 0.000 0.991 173 E CA 1.020 57.480 56.400 0.101 0.000 0.810 173 E CB -0.077 29.782 29.700 0.265 0.000 0.742 173 E HN 0.351 nan 8.360 nan 0.000 0.466 174 I N 0.656 121.154 120.570 -0.120 0.000 2.206 174 I HA -0.214 3.955 4.170 -0.001 0.000 0.239 174 I C 2.692 178.689 176.117 -0.199 0.000 1.078 174 I CA 1.074 62.110 61.300 -0.440 0.000 1.367 174 I CB -0.396 37.298 38.000 -0.510 0.000 1.078 174 I HN 0.102 nan 8.210 nan 0.000 0.413 175 S N 0.062 115.687 115.700 -0.126 0.000 2.419 175 S HA -0.243 4.226 4.470 -0.001 0.000 0.233 175 S C 1.596 176.177 174.600 -0.031 0.000 1.016 175 S CA 1.674 59.828 58.200 -0.077 0.000 0.974 175 S CB -0.440 62.711 63.200 -0.081 0.000 0.786 175 S HN 0.396 nan 8.310 nan 0.000 0.492 176 D N 0.858 121.255 120.400 -0.004 0.000 2.123 176 D HA -0.024 4.616 4.640 -0.001 0.000 0.200 176 D C 1.531 177.861 176.300 0.049 0.000 0.976 176 D CA 0.850 54.865 54.000 0.024 0.000 0.831 176 D CB -0.471 40.358 40.800 0.049 0.000 0.974 176 D HN 0.430 nan 8.370 nan 0.000 0.469 177 F N 0.261 120.176 119.950 -0.058 0.000 2.202 177 F HA -0.174 4.353 4.527 -0.001 0.000 0.301 177 F C 1.826 177.568 175.800 -0.097 0.000 1.082 177 F CA 1.018 59.000 58.000 -0.030 0.000 1.313 177 F CB -0.009 39.016 39.000 0.043 0.000 1.024 177 F HN -0.119 nan 8.300 nan 0.000 0.495 178 V N 0.563 120.467 119.914 -0.018 0.000 2.407 178 V HA -0.224 3.896 4.120 -0.001 0.000 0.245 178 V C 2.287 178.292 176.094 -0.148 0.000 1.041 178 V CA 1.967 64.190 62.300 -0.128 0.000 1.040 178 V CB -0.570 31.212 31.823 -0.068 0.000 0.671 178 V HN 0.245 nan 8.190 nan 0.000 0.455 179 K N 0.523 120.877 120.400 -0.077 0.000 2.002 179 K HA -0.168 4.152 4.320 -0.001 0.000 0.209 179 K C 2.076 178.616 176.600 -0.099 0.000 1.048 179 K CA 1.497 57.756 56.287 -0.047 0.000 0.930 179 K CB -0.262 32.220 32.500 -0.031 0.000 0.714 179 K HN 0.364 nan 8.250 nan 0.000 0.438 180 K N 0.828 121.145 120.400 -0.138 0.000 2.515 180 K HA -0.101 4.219 4.320 -0.001 0.000 0.196 180 K C 1.730 178.187 176.600 -0.237 0.000 1.038 180 K CA 0.690 56.886 56.287 -0.151 0.000 0.967 180 K CB 0.093 32.522 32.500 -0.118 0.000 0.780 180 K HN -0.080 nan 8.250 nan 0.000 0.483 181 K N 1.030 121.217 120.400 -0.356 0.000 2.426 181 K HA -0.012 4.308 4.320 -0.001 0.000 0.193 181 K C 0.045 176.507 176.600 -0.229 0.000 1.028 181 K CA 0.282 56.311 56.287 -0.429 0.000 1.047 181 K CB 0.053 32.113 32.500 -0.733 0.000 0.821 181 K HN -0.030 nan 8.250 nan 0.000 0.513 182 N N 0.764 119.377 118.700 -0.145 0.000 2.758 182 N HA -0.191 4.548 4.740 -0.001 0.000 0.248 182 N C -1.179 174.309 175.510 -0.036 0.000 1.076 182 N CA 0.693 53.701 53.050 -0.070 0.000 0.696 182 N CB -1.299 37.149 38.487 -0.065 0.000 0.979 182 N HN 0.284 nan 8.380 nan 0.000 0.550 183 I N 0.827 121.387 120.570 -0.017 0.000 2.496 183 I HA 0.149 4.319 4.170 -0.001 0.000 0.285 183 I C -1.547 174.636 176.117 0.110 0.000 1.080 183 I CA -1.423 59.874 61.300 -0.004 0.000 1.404 183 I CB 0.454 38.323 38.000 -0.218 0.000 1.403 183 I HN -0.066 nan 8.210 nan 0.000 0.539 184 P HA 0.038 nan 4.420 nan 0.000 0.264 184 P C 0.212 177.537 177.300 0.042 0.000 1.193 184 P CA -0.061 63.068 63.100 0.048 0.000 0.763 184 P CB 0.424 32.166 31.700 0.070 0.000 0.810 185 K N 1.996 122.344 120.400 -0.088 0.000 2.360 185 K HA -0.148 4.172 4.320 -0.001 0.000 0.201 185 K C 0.996 177.569 176.600 -0.045 0.000 1.046 185 K CA 1.323 57.495 56.287 -0.191 0.000 0.940 185 K CB -0.164 32.207 32.500 -0.215 0.000 0.748 185 K HN 0.630 nan 8.250 nan 0.000 0.465 186 D N 0.585 120.993 120.400 0.014 0.000 2.342 186 D HA -0.023 4.617 4.640 -0.001 0.000 0.221 186 D C -0.426 175.920 176.300 0.078 0.000 1.101 186 D CA 0.111 54.132 54.000 0.035 0.000 0.837 186 D CB 0.101 40.915 40.800 0.023 0.000 0.938 186 D HN 0.139 nan 8.370 nan 0.000 0.508 187 E N 0.071 120.351 120.200 0.134 0.000 2.199 187 E HA 0.319 4.668 4.350 -0.001 0.000 0.269 187 E C -0.594 176.119 176.600 0.189 0.000 0.899 187 E CA -0.771 55.739 56.400 0.182 0.000 0.772 187 E CB 1.730 31.597 29.700 0.279 0.000 1.155 187 E HN -0.072 nan 8.360 nan 0.000 0.408 188 T N 1.278 115.921 114.554 0.149 0.000 2.907 188 T HA 0.198 4.548 4.350 -0.001 0.000 0.298 188 T C -0.103 174.645 174.700 0.079 0.000 1.017 188 T CA -0.411 61.714 62.100 0.042 0.000 1.118 188 T CB 0.692 69.524 68.868 -0.059 0.000 0.948 188 T HN 0.102 nan 8.240 nan 0.000 0.531 189 V N 3.986 123.853 119.914 -0.079 0.000 2.349 189 V HA 0.302 4.422 4.120 -0.001 0.000 0.284 189 V C -0.930 175.125 176.094 -0.065 0.000 1.014 189 V CA -0.936 61.347 62.300 -0.029 0.000 0.826 189 V CB 0.248 31.929 31.823 -0.237 0.000 1.009 189 V HN 0.799 nan 8.190 nan 0.000 0.431 190 Y N 5.064 125.408 120.300 0.074 0.000 2.299 190 Y HA 0.627 5.176 4.550 -0.001 0.000 0.326 190 Y C 0.369 176.315 175.900 0.075 0.000 1.164 190 Y CA -0.373 57.766 58.100 0.065 0.000 1.234 190 Y CB 1.175 39.659 38.460 0.040 0.000 1.219 190 Y HN 0.428 nan 8.280 nan 0.000 0.497 191 I N 2.169 122.879 120.570 0.233 0.000 2.533 191 I HA 0.730 4.899 4.170 -0.001 0.000 0.290 191 I C 0.014 176.242 176.117 0.186 0.000 1.056 191 I CA -0.539 60.868 61.300 0.178 0.000 1.057 191 I CB 2.187 40.267 38.000 0.133 0.000 1.240 191 I HN 0.749 nan 8.210 nan 0.000 0.423 192 G N 2.911 111.801 108.800 0.149 0.000 2.646 192 G HA2 0.786 4.745 3.960 -0.001 0.000 0.291 192 G HA3 0.786 4.745 3.960 -0.001 0.000 0.291 192 G C -0.924 174.049 174.900 0.123 0.000 1.445 192 G CA -0.218 44.950 45.100 0.114 0.000 0.814 192 G HN 1.059 nan 8.290 nan 0.000 0.495 193 G N -0.453 108.419 108.800 0.120 0.000 2.359 193 G HA2 0.400 4.359 3.960 -0.001 0.000 0.303 193 G HA3 0.400 4.359 3.960 -0.001 0.000 0.303 193 G C -1.546 173.455 174.900 0.170 0.000 1.293 193 G CA -0.118 45.056 45.100 0.124 0.000 0.964 193 G HN 0.959 nan 8.290 nan 0.000 0.531 194 D N 0.551 121.038 120.400 0.144 0.000 2.349 194 D HA 0.276 4.915 4.640 -0.001 0.000 0.266 194 D C 1.603 178.102 176.300 0.331 0.000 1.293 194 D CA -0.140 53.974 54.000 0.189 0.000 0.926 194 D CB 0.308 41.133 40.800 0.040 0.000 1.090 194 D HN 0.372 nan 8.370 nan 0.000 0.502 195 L N 3.096 124.520 121.223 0.335 0.000 2.592 195 L HA 0.104 4.443 4.340 -0.001 0.000 0.227 195 L C 0.687 177.682 176.870 0.209 0.000 1.127 195 L CA -0.282 54.724 54.840 0.277 0.000 0.884 195 L CB -0.391 41.831 42.059 0.271 0.000 1.065 195 L HN 0.435 nan 8.230 nan 0.000 0.457 196 N N 1.001 119.835 118.700 0.222 0.000 2.716 196 N HA -0.155 4.585 4.740 -0.001 0.000 0.250 196 N C -0.811 174.770 175.510 0.117 0.000 1.033 196 N CA 0.501 53.630 53.050 0.132 0.000 0.727 196 N CB -0.970 37.558 38.487 0.070 0.000 0.950 196 N HN 0.088 nan 8.380 nan 0.000 0.541 197 V N 0.767 120.808 119.914 0.211 0.000 2.524 197 V HA 0.244 4.363 4.120 -0.001 0.000 0.297 197 V C 0.343 176.639 176.094 0.336 0.000 1.035 197 V CA -1.068 61.346 62.300 0.191 0.000 0.867 197 V CB 2.112 33.990 31.823 0.093 0.000 1.004 197 V HN 0.182 nan 8.190 nan 0.000 0.426 198 N N 3.580 122.428 118.700 0.247 0.000 2.518 198 N HA 0.151 4.890 4.740 -0.001 0.000 0.266 198 N C -0.058 175.637 175.510 0.309 0.000 1.196 198 N CA -0.031 53.177 53.050 0.263 0.000 0.947 198 N CB 1.029 39.608 38.487 0.152 0.000 1.098 198 N HN 0.713 nan 8.380 nan 0.000 0.450 199 K N 1.240 121.801 120.400 0.268 0.000 2.336 199 K HA 0.169 4.488 4.320 -0.001 0.000 0.262 199 K C 0.630 177.132 176.600 -0.163 0.000 0.992 199 K CA 0.725 56.998 56.287 -0.024 0.000 0.927 199 K CB 0.060 32.426 32.500 -0.223 0.000 0.956 199 K HN 0.712 nan 8.250 nan 0.000 0.495 200 G N 1.826 110.368 108.800 -0.431 0.000 2.395 200 G HA2 -0.273 3.686 3.960 -0.001 0.000 0.300 200 G HA3 -0.273 3.686 3.960 -0.001 0.000 0.300 200 G C 0.029 174.883 174.900 -0.076 0.000 0.998 200 G CA 1.013 45.965 45.100 -0.246 0.000 1.046 200 G HN 0.800 nan 8.290 nan 0.000 0.513 201 T N -4.151 110.408 114.554 0.008 0.000 2.883 201 T HA 0.769 5.118 4.350 -0.001 0.000 0.284 201 T C -1.094 173.651 174.700 0.075 0.000 1.041 201 T CA -0.874 61.255 62.100 0.049 0.000 1.007 201 T CB 2.470 71.382 68.868 0.074 0.000 1.220 201 T HN -0.128 nan 8.240 nan 0.000 0.552 202 P HA 0.010 nan 4.420 nan 0.000 0.215 202 P C 1.388 178.720 177.300 0.053 0.000 1.157 202 P CA 0.999 64.124 63.100 0.043 0.000 0.863 202 P CB 0.065 31.778 31.700 0.022 0.000 0.787 203 E N -1.281 118.950 120.200 0.052 0.000 2.118 203 E HA -0.220 4.129 4.350 -0.001 0.000 0.195 203 E C 1.820 178.439 176.600 0.032 0.000 0.992 203 E CA 0.710 57.127 56.400 0.027 0.000 0.804 203 E CB -0.577 29.135 29.700 0.020 0.000 0.741 203 E HN 0.096 nan 8.360 nan 0.000 0.458 204 F N 1.676 121.598 119.950 -0.045 0.000 2.087 204 F HA -0.279 4.248 4.527 -0.000 0.000 0.299 204 F C 1.996 177.735 175.800 -0.101 0.000 1.100 204 F CA 2.027 59.984 58.000 -0.072 0.000 1.226 204 F CB 0.013 38.991 39.000 -0.038 0.000 0.983 204 F HN -0.080 nan 8.300 nan 0.000 0.479 205 K N -0.296 120.213 120.400 0.182 0.000 2.103 205 K HA -0.201 4.119 4.320 -0.001 0.000 0.207 205 K C 1.628 178.179 176.600 -0.081 0.000 1.048 205 K CA 1.679 58.008 56.287 0.071 0.000 0.930 205 K CB -0.339 32.202 32.500 0.069 0.000 0.716 205 K HN 0.301 nan 8.250 nan 0.000 0.444 206 D N 0.742 121.086 120.400 -0.094 0.000 2.123 206 D HA -0.127 4.513 4.640 -0.001 0.000 0.200 206 D C 1.770 177.949 176.300 -0.202 0.000 0.976 206 D CA 0.868 54.794 54.000 -0.125 0.000 0.831 206 D CB -0.117 40.626 40.800 -0.096 0.000 0.974 206 D HN 0.129 nan 8.370 nan 0.000 0.469 207 M N 0.289 119.721 119.600 -0.280 0.000 2.082 207 M HA -0.197 4.282 4.480 -0.001 0.000 0.258 207 M C 1.847 177.874 176.300 -0.455 0.000 1.069 207 M CA 1.416 56.492 55.300 -0.374 0.000 1.102 207 M CB -0.117 32.184 32.600 -0.498 0.000 1.336 207 M HN -0.009 nan 8.290 nan 0.000 0.404 208 L N 0.094 120.987 121.223 -0.550 0.000 2.043 208 L HA -0.278 4.062 4.340 -0.001 0.000 0.212 208 L C 2.510 179.188 176.870 -0.320 0.000 1.075 208 L CA 1.746 56.278 54.840 -0.513 0.000 0.752 208 L CB -0.868 40.944 42.059 -0.410 0.000 0.891 208 L HN 0.411 nan 8.230 nan 0.000 0.432 209 K N -0.339 119.922 120.400 -0.231 0.000 2.007 209 K HA -0.097 4.223 4.320 -0.001 0.000 0.206 209 K C 1.912 178.417 176.600 -0.158 0.000 1.047 209 K CA 1.168 57.358 56.287 -0.162 0.000 0.937 209 K CB -0.229 32.199 32.500 -0.119 0.000 0.718 209 K HN 0.266 nan 8.250 nan 0.000 0.438 210 N N 1.271 119.869 118.700 -0.169 0.000 2.166 210 N HA -0.128 4.611 4.740 -0.001 0.000 0.186 210 N C 1.753 177.169 175.510 -0.155 0.000 1.019 210 N CA 1.048 54.008 53.050 -0.149 0.000 0.856 210 N CB -0.137 38.258 38.487 -0.152 0.000 0.993 210 N HN 0.144 nan 8.380 nan 0.000 0.426 211 L N -0.220 120.883 121.223 -0.200 0.000 2.418 211 L HA 0.030 4.370 4.340 -0.001 0.000 0.218 211 L C 0.190 176.965 176.870 -0.159 0.000 1.125 211 L CA 0.134 54.864 54.840 -0.183 0.000 0.835 211 L CB -0.184 41.739 42.059 -0.227 0.000 0.953 211 L HN 0.177 nan 8.230 nan 0.000 0.454 212 N N -0.058 118.540 118.700 -0.170 0.000 2.783 212 N HA -0.153 4.586 4.740 -0.001 0.000 0.247 212 N C -0.606 174.821 175.510 -0.139 0.000 1.089 212 N CA 0.794 53.765 53.050 -0.131 0.000 0.690 212 N CB -1.139 37.300 38.487 -0.080 0.000 0.991 212 N HN 0.217 nan 8.380 nan 0.000 0.552 213 V N -2.962 116.815 119.914 -0.229 0.000 3.103 213 V HA 0.729 4.848 4.120 -0.001 0.000 0.318 213 V C 0.482 176.426 176.094 -0.250 0.000 1.114 213 V CA -1.068 61.095 62.300 -0.227 0.000 1.020 213 V CB 2.080 33.714 31.823 -0.315 0.000 1.085 213 V HN 0.256 nan 8.190 nan 0.000 0.446 214 N N 0.788 119.400 118.700 -0.146 0.000 2.466 214 N HA 0.411 5.150 4.740 -0.001 0.000 0.294 214 N C -0.885 174.608 175.510 -0.029 0.000 1.129 214 N CA -0.660 52.337 53.050 -0.088 0.000 0.931 214 N CB 1.133 39.608 38.487 -0.020 0.000 1.193 214 N HN 0.905 nan 8.380 nan 0.000 0.500 215 D N 0.393 120.819 120.400 0.042 0.000 2.354 215 D HA 0.157 4.796 4.640 -0.001 0.000 0.238 215 D C -0.294 176.138 176.300 0.220 0.000 1.250 215 D CA -0.133 54.016 54.000 0.249 0.000 0.911 215 D CB 0.799 41.797 40.800 0.330 0.000 1.163 215 D HN 0.215 nan 8.370 nan 0.000 0.456 216 V N -1.266 118.760 119.914 0.187 0.000 3.145 216 V HA 0.581 4.701 4.120 -0.001 0.000 0.311 216 V C -0.230 175.736 176.094 -0.214 0.000 1.238 216 V CA -1.024 61.252 62.300 -0.040 0.000 1.066 216 V CB 1.031 32.779 31.823 -0.124 0.000 1.144 216 V HN 0.418 nan 8.190 nan 0.000 0.465 217 L N 0.949 122.042 121.223 -0.216 0.000 2.312 217 L HA 0.543 4.883 4.340 -0.001 0.000 0.281 217 L C -1.068 175.629 176.870 -0.289 0.000 1.070 217 L CA -0.323 54.426 54.840 -0.151 0.000 0.805 217 L CB 1.083 43.121 42.059 -0.035 0.000 1.174 217 L HN 0.667 nan 8.230 nan 0.000 0.434 218 Y N 1.216 121.554 120.300 0.063 0.000 2.487 218 Y HA 0.736 5.285 4.550 -0.001 0.000 0.337 218 Y C 0.285 176.217 175.900 0.052 0.000 1.076 218 Y CA -0.614 57.528 58.100 0.070 0.000 1.115 218 Y CB 2.074 40.582 38.460 0.080 0.000 1.235 218 Y HN 0.620 nan 8.280 nan 0.000 0.468 219 A N 0.800 123.741 122.820 0.202 0.000 2.566 219 A HA 0.832 5.152 4.320 -0.001 0.000 0.292 219 A C 0.201 177.844 177.584 0.099 0.000 1.112 219 A CA -0.210 51.896 52.037 0.114 0.000 0.707 219 A CB 0.951 19.991 19.000 0.066 0.000 1.302 219 A HN 1.460 nan 8.150 nan 0.000 0.409 220 G N -0.060 108.776 108.800 0.060 0.000 2.527 220 G HA2 -0.132 3.828 3.960 -0.001 0.000 0.268 220 G HA3 -0.132 3.828 3.960 -0.001 0.000 0.268 220 G C 0.208 175.140 174.900 0.052 0.000 1.175 220 G CA 0.677 45.807 45.100 0.049 0.000 0.962 220 G HN 1.890 nan 8.290 nan 0.000 0.560 221 H N 2.102 121.150 119.070 -0.036 0.000 2.771 221 H HA 0.420 4.976 4.556 -0.000 0.000 0.364 221 H C 1.710 177.008 175.328 -0.050 0.000 1.133 221 H CA 0.810 56.823 56.048 -0.058 0.000 1.423 221 H CB 0.630 30.331 29.762 -0.101 0.000 1.425 221 H HN 0.673 nan 8.280 nan 0.000 0.606 222 N N 0.801 119.428 118.700 -0.122 0.000 2.214 222 N HA 0.032 4.771 4.740 -0.001 0.000 0.214 222 N C -1.322 174.234 175.510 0.076 0.000 1.132 222 N CA -0.067 52.985 53.050 0.004 0.000 0.856 222 N CB 0.435 38.884 38.487 -0.063 0.000 1.020 222 N HN 0.373 nan 8.380 nan 0.000 0.509 223 S N -2.073 113.714 115.700 0.146 0.000 2.556 223 S HA 0.508 4.977 4.470 -0.001 0.000 0.271 223 S C 0.354 174.862 174.600 -0.152 0.000 1.135 223 S CA -0.231 57.965 58.200 -0.006 0.000 0.858 223 S CB 1.490 64.751 63.200 0.102 0.000 1.114 223 S HN 0.170 nan 8.310 nan 0.000 0.468 224 T N -3.284 111.128 114.554 -0.236 0.000 2.955 224 T HA 0.221 4.571 4.350 -0.001 0.000 0.251 224 T C -0.250 174.435 174.700 -0.024 0.000 1.002 224 T CA -0.113 61.853 62.100 -0.222 0.000 0.970 224 T CB -0.102 68.603 68.868 -0.271 0.000 1.091 224 T HN 0.659 nan 8.240 nan 0.000 0.495 225 W N 2.961 124.171 121.300 -0.151 0.000 2.363 225 W HA 0.626 5.286 4.660 -0.001 0.000 0.314 225 W C -1.711 174.755 176.519 -0.088 0.000 0.994 225 W CA -1.186 56.092 57.345 -0.113 0.000 1.449 225 W CB 1.045 30.452 29.460 -0.089 0.000 1.248 225 W HN -0.010 nan 8.180 nan 0.000 0.409 226 D N 7.726 127.845 120.400 -0.468 0.000 2.408 226 D HA 0.307 4.947 4.640 -0.001 0.000 0.261 226 D C -1.820 174.190 176.300 -0.483 0.000 1.190 226 D CA -2.330 51.440 54.000 -0.383 0.000 0.910 226 D CB 1.982 42.664 40.800 -0.197 0.000 1.097 226 D HN 0.068 nan 8.370 nan 0.000 0.522 227 P HA -0.097 nan 4.420 nan 0.000 0.221 227 P C 1.039 178.200 177.300 -0.231 0.000 1.145 227 P CA 1.136 63.950 63.100 -0.477 0.000 0.795 227 P CB 0.444 31.889 31.700 -0.427 0.000 0.775 228 Q N -1.141 118.554 119.800 -0.175 0.000 2.163 228 Q HA -0.016 4.324 4.340 -0.001 0.000 0.198 228 Q C 1.960 177.918 176.000 -0.070 0.000 0.954 228 Q CA 1.653 57.403 55.803 -0.089 0.000 0.851 228 Q CB -0.241 28.464 28.738 -0.055 0.000 0.928 228 Q HN 0.297 nan 8.270 nan 0.000 0.459 229 S N -0.372 115.277 115.700 -0.084 0.000 2.540 229 S HA 0.089 4.558 4.470 -0.001 0.000 0.218 229 S C 0.362 174.895 174.600 -0.111 0.000 0.977 229 S CA -0.438 57.721 58.200 -0.068 0.000 0.918 229 S CB 0.257 63.446 63.200 -0.018 0.000 0.806 229 S HN 0.072 nan 8.310 nan 0.000 0.496 230 N N 2.007 120.616 118.700 -0.152 0.000 2.524 230 N HA 0.270 5.010 4.740 -0.001 0.000 0.261 230 N C 0.963 176.408 175.510 -0.108 0.000 0.998 230 N CA 0.377 53.331 53.050 -0.159 0.000 0.915 230 N CB 2.060 40.399 38.487 -0.247 0.000 1.187 230 N HN 0.223 nan 8.380 nan 0.000 0.507 231 S N 4.079 119.751 115.700 -0.047 0.000 2.372 231 S HA -0.200 4.270 4.470 -0.001 0.000 0.227 231 S C 1.814 176.448 174.600 0.057 0.000 1.044 231 S CA 1.039 59.245 58.200 0.011 0.000 1.050 231 S CB -0.448 62.768 63.200 0.026 0.000 0.901 231 S HN 0.603 nan 8.310 nan 0.000 0.447 232 I N 2.602 123.198 120.570 0.043 0.000 2.233 232 I HA -0.047 4.122 4.170 -0.001 0.000 0.243 232 I C 3.148 179.301 176.117 0.059 0.000 1.093 232 I CA 0.974 62.333 61.300 0.099 0.000 1.380 232 I CB -0.865 37.173 38.000 0.062 0.000 1.067 232 I HN 0.426 nan 8.210 nan 0.000 0.413 233 A N 0.962 123.716 122.820 -0.110 0.000 1.903 233 A HA -0.339 3.981 4.320 -0.001 0.000 0.219 233 A C 2.377 179.907 177.584 -0.090 0.000 1.191 233 A CA 2.475 54.362 52.037 -0.249 0.000 0.638 233 A CB -0.721 17.825 19.000 -0.758 0.000 0.823 233 A HN 0.392 nan 8.150 nan 0.000 0.451 234 K N -1.994 118.367 120.400 -0.065 0.000 2.097 234 K HA -0.192 4.128 4.320 -0.001 0.000 0.206 234 K C 1.920 178.579 176.600 0.098 0.000 1.049 234 K CA 1.679 57.962 56.287 -0.006 0.000 0.933 234 K CB -0.374 32.120 32.500 -0.011 0.000 0.717 234 K HN 0.595 nan 8.250 nan 0.000 0.442 235 Y N 1.187 121.514 120.300 0.045 0.000 2.224 235 Y HA -0.206 4.344 4.550 -0.001 0.000 0.289 235 Y C 1.656 177.614 175.900 0.098 0.000 1.146 235 Y CA 1.703 59.854 58.100 0.084 0.000 1.182 235 Y CB 0.038 38.580 38.460 0.137 0.000 0.983 235 Y HN 0.196 nan 8.280 nan 0.000 0.524 236 N N -1.068 117.836 118.700 0.340 0.000 2.290 236 N HA -0.085 4.655 4.740 -0.001 0.000 0.179 236 N C -0.723 174.690 175.510 -0.162 0.000 1.016 236 N CA 1.159 54.321 53.050 0.187 0.000 0.871 236 N CB -0.009 38.706 38.487 0.379 0.000 0.987 236 N HN 0.365 nan 8.380 nan 0.000 0.431 237 Y N -0.743 119.630 120.300 0.122 0.000 2.513 237 Y HA 0.318 4.867 4.550 -0.001 0.000 0.341 237 Y C -1.842 174.072 175.900 0.024 0.000 1.075 237 Y CA -1.546 56.620 58.100 0.110 0.000 1.190 237 Y CB 1.880 40.493 38.460 0.255 0.000 1.111 237 Y HN -0.035 nan 8.280 nan 0.000 0.644 238 P HA -0.215 nan 4.420 nan 0.000 0.216 238 P C 0.131 177.452 177.300 0.035 0.000 1.157 238 P CA 1.884 64.999 63.100 0.025 0.000 0.880 238 P CB 0.193 31.885 31.700 -0.014 0.000 0.791 239 N N -1.518 117.221 118.700 0.065 0.000 2.458 239 N HA 0.245 4.984 4.740 -0.001 0.000 0.274 239 N C 0.456 176.018 175.510 0.086 0.000 1.242 239 N CA -0.422 52.662 53.050 0.056 0.000 0.904 239 N CB 0.466 38.981 38.487 0.046 0.000 1.206 239 N HN -0.018 nan 8.380 nan 0.000 0.510 240 G N 0.759 109.626 108.800 0.111 0.000 2.451 240 G HA2 0.291 4.250 3.960 -0.001 0.000 0.303 240 G HA3 0.291 4.250 3.960 -0.001 0.000 0.303 240 G C -0.521 174.427 174.900 0.081 0.000 1.166 240 G CA -0.636 44.552 45.100 0.146 0.000 0.884 240 G HN 0.153 nan 8.290 nan 0.000 0.514 241 K N 1.657 122.134 120.400 0.127 0.000 2.201 241 K HA 0.314 4.634 4.320 -0.001 0.000 0.278 241 K C -2.403 174.290 176.600 0.156 0.000 1.027 241 K CA -1.321 55.027 56.287 0.101 0.000 0.909 241 K CB 1.471 34.025 32.500 0.091 0.000 1.062 241 K HN 0.225 nan 8.250 nan 0.000 0.465 242 P HA -0.014 nan 4.420 nan 0.000 0.268 242 P C -1.031 176.389 177.300 0.199 0.000 1.204 242 P CA 0.163 63.325 63.100 0.104 0.000 0.768 242 P CB 0.595 32.318 31.700 0.038 0.000 0.842 243 E N 0.863 121.245 120.200 0.304 0.000 2.312 243 E HA 0.308 4.658 4.350 -0.001 0.000 0.267 243 E C -0.796 175.929 176.600 0.210 0.000 0.894 243 E CA -0.721 55.824 56.400 0.242 0.000 0.773 243 E CB 1.619 31.451 29.700 0.220 0.000 1.241 243 E HN 0.498 nan 8.360 nan 0.000 0.432 244 H N 2.896 122.020 119.070 0.089 0.000 2.661 244 H HA 0.277 4.833 4.556 -0.001 0.000 0.290 244 H C -0.194 175.141 175.328 0.012 0.000 1.082 244 H CA -0.162 55.888 56.048 0.003 0.000 1.234 244 H CB 0.227 29.960 29.762 -0.049 0.000 1.387 244 H HN 0.520 nan 8.280 nan 0.000 0.476 245 L N 2.776 124.075 121.223 0.126 0.000 2.749 245 L HA 0.214 4.554 4.340 -0.001 0.000 0.242 245 L C -0.237 176.685 176.870 0.087 0.000 1.103 245 L CA 0.060 55.009 54.840 0.182 0.000 0.906 245 L CB 0.536 42.669 42.059 0.124 0.000 1.228 245 L HN 0.364 nan 8.230 nan 0.000 0.517 246 D N -0.192 120.116 120.400 -0.153 0.000 2.233 246 D HA 0.493 5.133 4.640 -0.001 0.000 0.240 246 D C -1.081 175.023 176.300 -0.326 0.000 1.074 246 D CA 0.146 54.076 54.000 -0.117 0.000 0.838 246 D CB 1.080 41.832 40.800 -0.080 0.000 1.124 246 D HN -0.116 nan 8.370 nan 0.000 0.475 247 Y N 0.650 120.967 120.300 0.028 0.000 2.605 247 Y HA 0.590 5.139 4.550 -0.001 0.000 0.343 247 Y C -0.247 175.464 175.900 -0.316 0.000 1.036 247 Y CA -1.173 56.803 58.100 -0.207 0.000 1.065 247 Y CB 1.896 40.056 38.460 -0.501 0.000 1.288 247 Y HN 0.149 nan 8.280 nan 0.000 0.481 248 I N 2.894 123.282 120.570 -0.302 0.000 2.517 248 I HA 0.278 4.447 4.170 -0.001 0.000 0.280 248 I C -1.388 174.574 176.117 -0.258 0.000 1.061 248 I CA -0.255 60.932 61.300 -0.188 0.000 1.091 248 I CB 0.633 38.613 38.000 -0.032 0.000 1.205 248 I HN 0.399 nan 8.210 nan 0.000 0.459 249 F N 2.822 122.846 119.950 0.124 0.000 2.452 249 F HA 0.668 5.194 4.527 -0.001 0.000 0.353 249 F C 0.870 176.670 175.800 0.001 0.000 1.089 249 F CA -0.659 57.367 58.000 0.043 0.000 1.080 249 F CB 1.273 40.264 39.000 -0.015 0.000 1.399 249 F HN 0.270 nan 8.300 nan 0.000 0.492 250 T N -2.378 112.264 114.554 0.147 0.000 2.921 250 T HA 0.314 4.663 4.350 -0.001 0.000 0.297 250 T C -1.220 173.461 174.700 -0.031 0.000 1.013 250 T CA -1.001 61.063 62.100 -0.060 0.000 0.990 250 T CB 1.459 70.175 68.868 -0.252 0.000 1.023 250 T HN 0.488 nan 8.240 nan 0.000 0.447 251 D N 1.944 122.316 120.400 -0.046 0.000 2.531 251 D HA 0.032 4.672 4.640 -0.001 0.000 0.239 251 D C 1.571 177.886 176.300 0.024 0.000 1.144 251 D CA 0.132 54.121 54.000 -0.017 0.000 0.869 251 D CB 0.886 41.661 40.800 -0.042 0.000 1.160 251 D HN 0.685 nan 8.370 nan 0.000 0.484 252 K N 2.068 122.469 120.400 0.002 0.000 2.283 252 K HA -0.115 4.205 4.320 -0.001 0.000 0.202 252 K C 0.153 176.757 176.600 0.007 0.000 1.048 252 K CA 0.812 57.094 56.287 -0.008 0.000 0.948 252 K CB 0.267 32.744 32.500 -0.039 0.000 0.742 252 K HN 0.330 nan 8.250 nan 0.000 0.458 253 D N 0.595 121.024 120.400 0.048 0.000 2.336 253 D HA 0.106 4.746 4.640 -0.001 0.000 0.228 253 D C -0.435 175.755 176.300 -0.184 0.000 1.120 253 D CA 0.285 54.261 54.000 -0.039 0.000 0.839 253 D CB 0.108 40.873 40.800 -0.059 0.000 0.932 253 D HN 0.322 nan 8.370 nan 0.000 0.509 254 H N -0.762 118.274 119.070 -0.057 0.000 2.941 254 H HA 0.278 4.833 4.556 -0.001 0.000 0.344 254 H C -0.170 175.126 175.328 -0.053 0.000 1.235 254 H CA -0.892 55.125 56.048 -0.052 0.000 1.149 254 H CB 1.161 30.888 29.762 -0.057 0.000 1.885 254 H HN -0.299 nan 8.280 nan 0.000 0.558 255 K N 1.656 122.110 120.400 0.090 0.000 2.511 255 K HA -0.022 4.298 4.320 -0.001 0.000 0.280 255 K C -0.598 175.993 176.600 -0.014 0.000 1.008 255 K CA -0.064 56.238 56.287 0.025 0.000 1.050 255 K CB 0.359 32.878 32.500 0.032 0.000 0.889 255 K HN 0.396 nan 8.250 nan 0.000 0.484 256 Q N 4.196 123.981 119.800 -0.024 0.000 2.257 256 Q HA 0.306 4.646 4.340 -0.001 0.000 0.255 256 Q C -2.142 173.836 176.000 -0.037 0.000 0.920 256 Q CA -2.071 53.703 55.803 -0.047 0.000 0.927 256 Q CB 1.240 29.961 28.738 -0.028 0.000 1.229 256 Q HN 0.553 nan 8.270 nan 0.000 0.433 257 P HA 0.053 nan 4.420 nan 0.000 0.271 257 P C 0.446 177.753 177.300 0.011 0.000 1.244 257 P CA -0.203 62.898 63.100 0.001 0.000 0.793 257 P CB 0.874 32.595 31.700 0.036 0.000 0.984 258 K N -0.049 120.365 120.400 0.023 0.000 2.063 258 K HA -0.156 4.164 4.320 -0.001 0.000 0.208 258 K C 0.588 177.197 176.600 0.015 0.000 1.048 258 K CA 1.381 57.678 56.287 0.017 0.000 0.928 258 K CB -0.075 32.437 32.500 0.019 0.000 0.713 258 K HN 0.319 nan 8.250 nan 0.000 0.442 259 Q N 0.719 120.530 119.800 0.019 0.000 3.025 259 Q HA 0.207 4.546 4.340 -0.001 0.000 0.216 259 Q C -1.960 174.049 176.000 0.015 0.000 0.828 259 Q CA -0.173 55.638 55.803 0.014 0.000 0.806 259 Q CB 0.889 29.635 28.738 0.012 0.000 1.423 259 Q HN 0.069 nan 8.270 nan 0.000 0.455 260 L N 3.426 124.657 121.223 0.015 0.000 2.455 260 L HA 0.507 4.846 4.340 -0.001 0.000 0.272 260 L C -1.040 175.818 176.870 -0.021 0.000 1.174 260 L CA 0.352 55.203 54.840 0.019 0.000 0.869 260 L CB 0.880 42.958 42.059 0.032 0.000 1.130 260 L HN 0.481 nan 8.230 nan 0.000 0.474 261 V N 4.842 124.743 119.914 -0.022 0.000 2.680 261 V HA 0.506 4.626 4.120 -0.001 0.000 0.309 261 V C -0.485 175.564 176.094 -0.075 0.000 1.052 261 V CA -0.898 61.366 62.300 -0.060 0.000 0.908 261 V CB 2.154 33.965 31.823 -0.020 0.000 1.001 261 V HN 0.760 nan 8.190 nan 0.000 0.431 262 N N 2.806 121.429 118.700 -0.129 0.000 2.446 262 N HA 0.356 5.096 4.740 -0.001 0.000 0.265 262 N C -0.736 174.795 175.510 0.035 0.000 0.975 262 N CA -0.403 52.614 53.050 -0.054 0.000 0.928 262 N CB 1.761 40.217 38.487 -0.053 0.000 1.160 262 N HN 0.805 nan 8.380 nan 0.000 0.495 263 E N 2.378 122.590 120.200 0.020 0.000 2.113 263 E HA 0.299 4.649 4.350 -0.001 0.000 0.273 263 E C -0.949 175.647 176.600 -0.005 0.000 0.924 263 E CA -0.675 55.744 56.400 0.031 0.000 0.764 263 E CB 0.929 30.636 29.700 0.011 0.000 1.104 263 E HN 0.171 nan 8.360 nan 0.000 0.406 264 V N 5.066 124.985 119.914 0.008 0.000 2.508 264 V HA 0.101 4.220 4.120 -0.001 0.000 0.281 264 V C 0.026 176.064 176.094 -0.093 0.000 1.041 264 V CA -0.359 61.892 62.300 -0.081 0.000 1.016 264 V CB 1.223 32.995 31.823 -0.085 0.000 0.984 264 V HN 0.500 nan 8.190 nan 0.000 0.478 265 V N 5.078 124.877 119.914 -0.192 0.000 2.370 265 V HA 0.295 4.415 4.120 -0.001 0.000 0.283 265 V C 0.844 176.787 176.094 -0.252 0.000 1.023 265 V CA -0.191 61.993 62.300 -0.193 0.000 0.857 265 V CB 1.867 33.548 31.823 -0.236 0.000 0.985 265 V HN 1.026 nan 8.190 nan 0.000 0.443 266 T N 0.569 115.024 114.554 -0.166 0.000 3.251 266 T HA 0.223 4.572 4.350 -0.001 0.000 0.259 266 T C 0.306 174.927 174.700 -0.132 0.000 0.998 266 T CA -0.308 61.675 62.100 -0.194 0.000 0.905 266 T CB -0.108 68.654 68.868 -0.175 0.000 1.067 266 T HN 0.702 nan 8.240 nan 0.000 0.569 267 E N 1.563 121.691 120.200 -0.120 0.000 2.404 267 E HA 0.215 4.565 4.350 -0.001 0.000 0.261 267 E C -0.379 176.212 176.600 -0.014 0.000 1.074 267 E CA 0.052 56.432 56.400 -0.033 0.000 0.917 267 E CB 0.583 30.311 29.700 0.047 0.000 0.965 267 E HN 0.356 nan 8.360 nan 0.000 0.433 268 K N 2.344 122.756 120.400 0.020 0.000 2.469 268 K HA 0.441 4.761 4.320 -0.001 0.000 0.268 268 K C -2.583 174.040 176.600 0.037 0.000 1.027 268 K CA -1.835 54.468 56.287 0.026 0.000 0.893 268 K CB 1.596 34.092 32.500 -0.007 0.000 1.460 268 K HN 0.411 nan 8.250 nan 0.000 0.449 269 P HA 0.144 nan 4.420 nan 0.000 0.279 269 P C -1.522 175.760 177.300 -0.029 0.000 1.239 269 P CA -0.499 62.610 63.100 0.015 0.000 0.789 269 P CB 0.395 32.115 31.700 0.034 0.000 0.933 270 K N 2.751 123.106 120.400 -0.075 0.000 2.316 270 K HA 0.549 4.869 4.320 -0.001 0.000 0.267 270 K C -2.371 174.090 176.600 -0.232 0.000 1.025 270 K CA -1.335 54.867 56.287 -0.143 0.000 0.896 270 K CB 0.909 33.305 32.500 -0.174 0.000 1.124 270 K HN 0.286 nan 8.250 nan 0.000 0.451 271 P HA 0.213 nan 4.420 nan 0.000 0.183 271 P C -0.860 176.433 177.300 -0.012 0.000 1.826 271 P CA -0.453 62.545 63.100 -0.169 0.000 1.272 271 P CB -0.071 31.641 31.700 0.020 0.000 1.751 272 W N 0.089 121.375 121.300 -0.023 0.000 0.542 272 W HA -0.367 4.293 4.660 -0.000 0.000 0.215 272 W C 0.782 177.264 176.519 -0.061 0.000 0.917 272 W CA 1.289 58.611 57.345 -0.038 0.000 0.358 272 W CB -2.089 27.348 29.460 -0.039 0.000 1.905 272 W HN 0.236 nan 8.180 nan 0.000 1.157 273 N N 2.283 121.075 118.700 0.154 0.000 2.735 273 N HA -0.151 4.589 4.740 -0.001 0.000 0.248 273 N C -1.127 174.364 175.510 -0.033 0.000 1.083 273 N CA 2.237 55.304 53.050 0.028 0.000 0.703 273 N CB -1.379 37.121 38.487 0.021 0.000 1.005 273 N HN 0.677 nan 8.380 nan 0.000 0.550 274 D N -3.027 117.312 120.400 -0.102 0.000 2.997 274 D HA 0.167 4.806 4.640 -0.001 0.000 0.276 274 D C 0.226 176.372 176.300 -0.257 0.000 1.141 274 D CA -0.701 53.165 54.000 -0.223 0.000 0.727 274 D CB -0.193 40.547 40.800 -0.100 0.000 1.306 274 D HN -0.142 nan 8.370 nan 0.000 0.439 275 F N 0.398 120.343 119.950 -0.008 0.000 2.234 275 F HA 0.243 4.770 4.527 -0.001 0.000 0.296 275 F C 1.349 177.093 175.800 -0.093 0.000 1.089 275 F CA 0.724 58.698 58.000 -0.043 0.000 1.343 275 F CB 0.184 39.178 39.000 -0.009 0.000 1.040 275 F HN 0.183 nan 8.300 nan 0.000 0.498 276 S N -1.163 114.579 115.700 0.070 0.000 2.643 276 S HA 0.210 4.680 4.470 -0.001 0.000 0.270 276 S C -0.097 174.471 174.600 -0.053 0.000 1.166 276 S CA -0.338 57.865 58.200 0.006 0.000 0.815 276 S CB 0.767 63.998 63.200 0.053 0.000 1.139 276 S HN 0.181 nan 8.310 nan 0.000 0.472 277 D N 0.356 120.742 120.400 -0.022 0.000 2.269 277 D HA 0.037 4.677 4.640 -0.001 0.000 0.208 277 D C 0.349 176.538 176.300 -0.185 0.000 0.963 277 D CA 1.188 55.139 54.000 -0.083 0.000 0.864 277 D CB -0.472 40.311 40.800 -0.029 0.000 0.936 277 D HN 0.503 nan 8.370 nan 0.000 0.505 278 H N -1.226 117.758 119.070 -0.143 0.000 2.483 278 H HA 0.373 4.929 4.556 -0.001 0.000 0.338 278 H C -0.652 174.572 175.328 -0.173 0.000 1.152 278 H CA -0.565 55.405 56.048 -0.130 0.000 1.264 278 H CB 0.710 30.451 29.762 -0.036 0.000 1.510 278 H HN -0.138 nan 8.280 nan 0.000 0.530 279 Y N 1.155 121.546 120.300 0.151 0.000 2.316 279 Y HA 0.279 4.828 4.550 -0.001 0.000 0.324 279 Y C -1.610 174.356 175.900 0.109 0.000 1.267 279 Y CA -2.159 56.017 58.100 0.126 0.000 1.311 279 Y CB -0.008 38.503 38.460 0.086 0.000 1.267 279 Y HN 0.588 nan 8.280 nan 0.000 0.516 280 P HA 0.238 nan 4.420 nan 0.000 0.278 280 P C -1.148 176.214 177.300 0.103 0.000 1.238 280 P CA -0.254 62.923 63.100 0.129 0.000 0.794 280 P CB 0.670 32.411 31.700 0.069 0.000 0.955 281 I N 2.382 122.985 120.570 0.055 0.000 2.336 281 I HA 0.306 4.476 4.170 -0.001 0.000 0.292 281 I C 0.588 176.704 176.117 -0.001 0.000 0.991 281 I CA -0.781 60.531 61.300 0.021 0.000 1.227 281 I CB 0.818 38.822 38.000 0.007 0.000 1.366 281 I HN 0.280 nan 8.210 nan 0.000 0.466 282 K N 4.356 124.748 120.400 -0.013 0.000 2.159 282 K HA 0.788 5.107 4.320 -0.001 0.000 0.266 282 K C -0.808 175.713 176.600 -0.132 0.000 0.975 282 K CA -0.500 55.785 56.287 -0.004 0.000 0.865 282 K CB 1.773 34.331 32.500 0.096 0.000 1.087 282 K HN 0.766 nan 8.250 nan 0.000 0.446 283 A N 3.879 126.634 122.820 -0.108 0.000 2.356 283 A HA 0.668 4.987 4.320 -0.001 0.000 0.310 283 A C -1.618 175.894 177.584 -0.120 0.000 1.075 283 A CA -0.657 51.242 52.037 -0.229 0.000 0.746 283 A CB 0.444 19.371 19.000 -0.122 0.000 1.221 283 A HN 0.776 nan 8.150 nan 0.000 0.443 284 Y N -1.319 118.979 120.300 -0.003 0.000 2.670 284 Y HA 0.709 5.259 4.550 -0.001 0.000 0.334 284 Y C -0.258 175.640 175.900 -0.003 0.000 1.185 284 Y CA -1.152 56.946 58.100 -0.004 0.000 1.053 284 Y CB 1.298 39.755 38.460 -0.005 0.000 1.298 284 Y HN 0.301 nan 8.280 nan 0.000 0.459 285 S N 1.553 117.411 115.700 0.264 0.000 2.457 285 S HA 0.339 4.808 4.470 -0.001 0.000 0.216 285 S C -0.447 174.251 174.600 0.163 0.000 1.392 285 S CA -0.866 57.432 58.200 0.164 0.000 1.102 285 S CB 0.133 63.382 63.200 0.082 0.000 1.114 285 S HN 0.560 nan 8.310 nan 0.000 0.484 286 K N 0.000 120.535 120.400 0.225 0.000 2.780 286 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 286 K CA 0.000 56.344 56.287 0.095 0.000 0.838 286 K CB 0.000 32.511 32.500 0.019 0.000 1.064 286 K HN 0.000 nan 8.250 nan 0.000 0.543