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 2bi8_1_A DATA FIRST_RESID 2 DATA SEQUENCE KSKKILIVGA GFSGAVIGRQ LAEKGHQVHI IDQRDHIGGN SYDARDSETN DATA SEQUENCE VMVHVYGPHI FHTDNETVWN YVNKHAEMMP YVNRVKATVN GQVFSLPINL DATA SEQUENCE HTINQFFSKT CSPDEARALI AEKGDSTIAD PQTFEEEALR FIGKELYEAF DATA SEQUENCE FKGYTIKQWG MQPSELPASI LKRLPVRFNY DDNYFNHKFQ GMPKCGYTQM DATA SEQUENCE IKSILNHENI KVDLQREFIV EERTHYDHVF YSGPLDAFYG YQYGRLGYRT DATA SEQUENCE LDFKKFTYQG DYQGCAVMNY CSVDVPYTRI TEHKYFSPWE QHDGSVCYKE DATA SEQUENCE YSRACEENDI PYYPIRQMGE MALLEKYLSL AENETNITFV GRLGTYRYLD DATA SEQUENCE MDVTIAEALK TAEVYLNSLT ENQPMPVFTV SVR 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.701 176.600 0.168 0.000 0.988 2 K CA 0.000 56.342 56.287 0.091 0.000 0.838 2 K CB 0.000 nan 32.500 nan 0.000 1.064 3 S N 3.384 119.165 115.700 0.135 0.000 2.457 3 S HA 0.261 4.741 4.470 0.018 0.000 0.294 3 S C -0.028 174.753 174.600 0.301 0.000 1.201 3 S CA -0.206 58.116 58.200 0.204 0.000 1.112 3 S CB -0.168 63.086 63.200 0.090 0.000 1.018 3 S HN 0.430 nan 8.310 nan 0.000 0.511 4 K N 3.682 124.390 120.400 0.513 0.000 2.144 4 K HA 0.285 4.616 4.320 0.018 0.000 0.270 4 K C -0.403 176.353 176.600 0.261 0.000 1.005 4 K CA -0.632 55.817 56.287 0.270 0.000 0.932 4 K CB 0.807 33.393 32.500 0.143 0.000 1.021 4 K HN 0.423 nan 8.250 nan 0.000 0.462 5 K N 2.426 122.960 120.400 0.223 0.000 2.263 5 K HA 0.313 4.644 4.320 0.018 0.000 0.282 5 K C -0.267 176.570 176.600 0.395 0.000 1.089 5 K CA -0.127 56.324 56.287 0.273 0.000 0.907 5 K CB 0.372 32.972 32.500 0.166 0.000 1.148 5 K HN 0.338 nan 8.250 nan 0.000 0.470 6 I N 4.282 125.071 120.570 0.365 0.000 2.354 6 I HA 0.279 4.459 4.170 0.018 0.000 0.292 6 I C -0.551 175.595 176.117 0.049 0.000 0.989 6 I CA -1.122 60.310 61.300 0.221 0.000 1.188 6 I CB 1.186 39.298 38.000 0.187 0.000 1.342 6 I HN 0.385 nan 8.210 nan 0.000 0.457 7 L N 7.994 129.000 121.223 -0.360 0.000 2.282 7 L HA 0.549 4.899 4.340 0.018 0.000 0.288 7 L C -0.487 176.212 176.870 -0.284 0.000 1.033 7 L CA 0.019 54.487 54.840 -0.620 0.000 0.807 7 L CB 0.762 42.138 42.059 -1.138 0.000 1.209 7 L HN 0.324 nan 8.230 nan 0.000 0.423 8 I N 6.020 126.461 120.570 -0.216 0.000 2.378 8 I HA 0.294 4.474 4.170 0.018 0.000 0.291 8 I C -0.672 175.304 176.117 -0.234 0.000 0.992 8 I CA -0.931 60.280 61.300 -0.148 0.000 1.154 8 I CB 1.824 39.773 38.000 -0.085 0.000 1.315 8 I HN 0.213 nan 8.210 nan 0.000 0.448 9 V N 5.413 125.154 119.914 -0.287 0.000 2.304 9 V HA 0.700 4.830 4.120 0.018 0.000 0.262 9 V C 0.530 176.398 176.094 -0.377 0.000 1.061 9 V CA -0.237 61.831 62.300 -0.387 0.000 0.872 9 V CB 0.209 31.640 31.823 -0.654 0.000 1.077 9 V HN 1.087 nan 8.190 nan 0.000 0.480 10 G N 3.826 112.461 108.800 -0.275 0.000 2.931 10 G HA2 0.346 4.316 3.960 0.018 0.000 0.675 10 G HA3 0.346 4.316 3.960 0.018 0.000 0.675 10 G C -0.209 174.579 174.900 -0.187 0.000 1.339 10 G CA -0.264 44.693 45.100 -0.239 0.000 0.866 10 G HN 1.132 nan 8.290 nan 0.000 0.616 11 A N 1.143 123.856 122.820 -0.179 0.000 2.545 11 A HA 0.759 5.090 4.320 0.018 0.000 0.277 11 A C 1.421 178.902 177.584 -0.172 0.000 1.301 11 A CA 1.184 53.129 52.037 -0.154 0.000 0.935 11 A CB -0.169 18.750 19.000 -0.135 0.000 1.093 11 A HN 2.057 nan 8.150 nan 0.000 0.519 12 G N -1.480 107.214 108.800 -0.178 0.000 2.535 12 G HA2 0.386 4.357 3.960 0.018 0.000 0.282 12 G HA3 0.386 4.357 3.960 0.018 0.000 0.282 12 G C 0.609 175.406 174.900 -0.171 0.000 1.350 12 G CA -0.501 44.480 45.100 -0.197 0.000 1.039 12 G HN 0.178 nan 8.290 nan 0.000 0.509 13 F N -0.189 119.725 119.950 -0.061 0.000 2.091 13 F HA -0.194 4.343 4.527 0.017 0.000 0.299 13 F C 3.252 179.007 175.800 -0.075 0.000 1.103 13 F CA 1.956 59.927 58.000 -0.047 0.000 1.228 13 F CB -0.216 38.773 39.000 -0.019 0.000 0.984 13 F HN 0.306 nan 8.300 nan 0.000 0.477 14 S N -0.077 115.679 115.700 0.095 0.000 2.359 14 S HA -0.227 4.253 4.470 0.018 0.000 0.222 14 S C 2.373 176.934 174.600 -0.064 0.000 1.038 14 S CA 1.511 59.710 58.200 -0.001 0.000 1.051 14 S CB -1.216 61.976 63.200 -0.014 0.000 0.944 14 S HN 0.545 nan 8.310 nan 0.000 0.433 15 G N 0.923 109.673 108.800 -0.083 0.000 2.421 15 G HA2 -0.035 3.936 3.960 0.018 0.000 0.216 15 G HA3 -0.035 3.936 3.960 0.018 0.000 0.216 15 G C 1.590 176.427 174.900 -0.104 0.000 1.171 15 G CA 0.999 46.032 45.100 -0.113 0.000 0.775 15 G HN 0.597 nan 8.290 nan 0.000 0.543 16 A N 0.049 122.818 122.820 -0.086 0.000 1.877 16 A HA 0.067 4.397 4.320 0.018 0.000 0.216 16 A C 2.615 180.173 177.584 -0.042 0.000 1.186 16 A CA 1.985 53.979 52.037 -0.071 0.000 0.620 16 A CB -0.662 18.280 19.000 -0.096 0.000 0.822 16 A HN 0.270 nan 8.150 nan 0.000 0.443 17 V N 0.085 119.991 119.914 -0.014 0.000 2.379 17 V HA -0.227 3.904 4.120 0.018 0.000 0.245 17 V C 2.419 178.454 176.094 -0.098 0.000 1.044 17 V CA 1.864 64.153 62.300 -0.018 0.000 1.036 17 V CB -0.716 31.071 31.823 -0.060 0.000 0.664 17 V HN 0.553 nan 8.190 nan 0.000 0.453 18 I N 0.929 121.393 120.570 -0.176 0.000 2.127 18 I HA -0.188 3.992 4.170 0.018 0.000 0.241 18 I C 2.687 178.661 176.117 -0.238 0.000 1.075 18 I CA 1.844 62.959 61.300 -0.309 0.000 1.334 18 I CB -1.091 36.569 38.000 -0.568 0.000 1.040 18 I HN 0.396 nan 8.210 nan 0.000 0.405 19 G N 0.754 109.452 108.800 -0.171 0.000 2.529 19 G HA2 -0.368 3.603 3.960 0.018 0.000 0.219 19 G HA3 -0.368 3.603 3.960 0.018 0.000 0.219 19 G C 1.735 176.593 174.900 -0.070 0.000 1.177 19 G CA 1.299 46.343 45.100 -0.094 0.000 0.773 19 G HN 0.205 nan 8.290 nan 0.000 0.573 20 R N 0.103 120.568 120.500 -0.058 0.000 2.075 20 R HA 0.004 4.355 4.340 0.018 0.000 0.232 20 R C 2.708 178.974 176.300 -0.057 0.000 1.126 20 R CA 1.413 57.479 56.100 -0.057 0.000 0.963 20 R CB -0.598 29.705 30.300 0.006 0.000 0.858 20 R HN 0.290 nan 8.270 nan 0.000 0.435 21 Q N 0.337 120.127 119.800 -0.017 0.000 2.096 21 Q HA -0.121 4.230 4.340 0.018 0.000 0.204 21 Q C 2.199 178.207 176.000 0.012 0.000 0.982 21 Q CA 1.581 57.387 55.803 0.004 0.000 0.850 21 Q CB -0.307 28.423 28.738 -0.013 0.000 0.901 21 Q HN 0.405 nan 8.270 nan 0.000 0.422 22 L N -0.222 121.009 121.223 0.014 0.000 2.072 22 L HA -0.083 4.268 4.340 0.018 0.000 0.205 22 L C 2.426 179.369 176.870 0.121 0.000 1.079 22 L CA 0.908 55.834 54.840 0.143 0.000 0.752 22 L CB -0.693 41.434 42.059 0.115 0.000 0.906 22 L HN 0.112 nan 8.230 nan 0.000 0.436 23 A N 0.106 122.899 122.820 -0.045 0.000 1.908 23 A HA -0.224 4.106 4.320 0.018 0.000 0.218 23 A C 2.110 179.491 177.584 -0.337 0.000 1.181 23 A CA 1.599 53.517 52.037 -0.199 0.000 0.627 23 A CB -0.444 18.323 19.000 -0.387 0.000 0.818 23 A HN 0.438 nan 8.150 nan 0.000 0.445 24 E N -0.470 119.535 120.200 -0.326 0.000 2.268 24 E HA -0.108 4.253 4.350 0.018 0.000 0.195 24 E C 0.825 177.397 176.600 -0.046 0.000 0.995 24 E CA 0.657 56.962 56.400 -0.158 0.000 0.836 24 E CB 0.033 29.695 29.700 -0.062 0.000 0.763 24 E HN 0.322 nan 8.360 nan 0.000 0.491 25 K N -0.401 119.969 120.400 -0.051 0.000 2.446 25 K HA 0.105 4.435 4.320 0.018 0.000 0.203 25 K C 0.829 177.240 176.600 -0.316 0.000 1.027 25 K CA 0.493 56.720 56.287 -0.101 0.000 1.166 25 K CB 1.077 33.576 32.500 -0.001 0.000 0.869 25 K HN 0.240 nan 8.250 nan 0.000 0.504 26 G N 1.608 110.282 108.800 -0.210 0.000 2.157 26 G HA2 -0.205 3.766 3.960 0.018 0.000 0.239 26 G HA3 -0.205 3.766 3.960 0.018 0.000 0.239 26 G C -0.016 174.764 174.900 -0.199 0.000 0.982 26 G CA -0.198 44.794 45.100 -0.179 0.000 0.650 26 G HN 0.401 nan 8.290 nan 0.000 0.527 27 H N 0.479 119.592 119.070 0.072 0.000 2.615 27 H HA 0.395 4.962 4.556 0.018 0.000 0.363 27 H C 0.580 175.969 175.328 0.102 0.000 1.148 27 H CA 0.232 56.340 56.048 0.101 0.000 1.401 27 H CB 0.582 30.429 29.762 0.141 0.000 1.461 27 H HN 0.411 nan 8.280 nan 0.000 0.588 28 Q N 1.619 121.572 119.800 0.254 0.000 2.456 28 Q HA 0.307 4.658 4.340 0.018 0.000 0.234 28 Q C -0.620 175.514 176.000 0.224 0.000 1.061 28 Q CA -0.481 55.439 55.803 0.194 0.000 0.896 28 Q CB 1.007 29.839 28.738 0.156 0.000 1.233 28 Q HN 0.260 nan 8.270 nan 0.000 0.506 29 V N 2.743 122.773 119.914 0.193 0.000 2.432 29 V HA 0.154 4.284 4.120 0.018 0.000 0.275 29 V C -0.198 176.030 176.094 0.223 0.000 1.043 29 V CA -0.543 61.867 62.300 0.183 0.000 0.925 29 V CB 0.826 32.716 31.823 0.111 0.000 0.985 29 V HN 0.719 nan 8.190 nan 0.000 0.466 30 H N 5.775 124.901 119.070 0.094 0.000 2.638 30 H HA 0.551 5.118 4.556 0.018 0.000 0.317 30 H C -1.018 174.305 175.328 -0.008 0.000 1.006 30 H CA -0.882 55.210 56.048 0.074 0.000 1.222 30 H CB 1.068 30.933 29.762 0.172 0.000 1.419 30 H HN 0.563 nan 8.280 nan 0.000 0.489 31 I N 7.858 128.424 120.570 -0.007 0.000 2.354 31 I HA 0.248 4.428 4.170 0.018 0.000 0.292 31 I C 0.145 176.138 176.117 -0.205 0.000 0.989 31 I CA -0.855 60.365 61.300 -0.134 0.000 1.188 31 I CB 1.554 39.517 38.000 -0.063 0.000 1.342 31 I HN 0.490 nan 8.210 nan 0.000 0.457 32 I N 2.474 122.886 120.570 -0.263 0.000 2.646 32 I HA 0.671 4.851 4.170 0.018 0.000 0.299 32 I C -1.248 174.770 176.117 -0.165 0.000 1.036 32 I CA -0.448 60.727 61.300 -0.207 0.000 1.074 32 I CB 2.568 40.437 38.000 -0.218 0.000 1.258 32 I HN 0.436 nan 8.210 nan 0.000 0.430 33 D N 4.319 124.637 120.400 -0.138 0.000 2.964 33 D HA 0.102 4.753 4.640 0.018 0.000 0.234 33 D C 0.397 176.611 176.300 -0.144 0.000 1.223 33 D CA -0.335 53.568 54.000 -0.161 0.000 0.889 33 D CB 2.384 43.069 40.800 -0.190 0.000 1.609 33 D HN 0.881 nan 8.370 nan 0.000 0.523 34 Q N 2.293 122.009 119.800 -0.139 0.000 2.226 34 Q HA -0.066 4.285 4.340 0.018 0.000 0.204 34 Q C 0.249 176.157 176.000 -0.153 0.000 0.975 34 Q CA 0.629 56.363 55.803 -0.114 0.000 0.866 34 Q CB 0.265 28.948 28.738 -0.091 0.000 0.915 34 Q HN 0.221 nan 8.270 nan 0.000 0.440 35 R N 1.967 122.322 120.500 -0.242 0.000 2.615 35 R HA -0.001 4.349 4.340 0.018 0.000 0.270 35 R C 0.443 176.534 176.300 -0.349 0.000 1.081 35 R CA 0.365 56.243 56.100 -0.370 0.000 1.154 35 R CB 0.417 30.326 30.300 -0.652 0.000 1.063 35 R HN 0.310 nan 8.270 nan 0.000 0.519 36 D N 1.449 121.655 120.400 -0.325 0.000 2.323 36 D HA -0.062 4.588 4.640 0.018 0.000 0.239 36 D C -0.326 175.907 176.300 -0.112 0.000 1.129 36 D CA 0.372 54.284 54.000 -0.146 0.000 0.865 36 D CB -0.071 40.718 40.800 -0.019 0.000 0.913 36 D HN 0.605 nan 8.370 nan 0.000 0.517 37 H N -1.506 117.448 119.070 -0.193 0.000 3.064 37 H HA 0.322 4.888 4.556 0.017 0.000 0.352 37 H C 0.126 175.317 175.328 -0.228 0.000 1.260 37 H CA -1.138 54.767 56.048 -0.239 0.000 1.160 37 H CB 0.569 30.030 29.762 -0.502 0.000 1.879 37 H HN -0.006 nan 8.280 nan 0.000 0.544 38 I N -1.187 119.384 120.570 0.001 0.000 3.378 38 I HA 0.530 4.710 4.170 0.018 0.000 0.284 38 I C 1.245 177.399 176.117 0.061 0.000 1.157 38 I CA 0.633 61.920 61.300 -0.021 0.000 1.193 38 I CB 0.455 38.453 38.000 -0.003 0.000 1.461 38 I HN 0.974 nan 8.210 nan 0.000 0.674 39 G N 0.534 109.309 108.800 -0.042 0.000 2.284 39 G HA2 0.034 4.004 3.960 0.018 0.000 0.216 39 G HA3 0.034 4.004 3.960 0.018 0.000 0.216 39 G C 0.987 175.804 174.900 -0.139 0.000 1.009 39 G CA 0.134 45.197 45.100 -0.062 0.000 0.625 39 G HN 2.193 nan 8.290 nan 0.000 0.501 40 G N 0.698 109.408 108.800 -0.150 0.000 2.566 40 G HA2 -0.291 3.679 3.960 0.018 0.000 0.280 40 G HA3 -0.291 3.679 3.960 0.018 0.000 0.280 40 G C 0.562 175.255 174.900 -0.345 0.000 1.225 40 G CA 0.911 45.859 45.100 -0.252 0.000 0.966 40 G HN 1.264 nan 8.290 nan 0.000 0.560 41 N N 0.843 119.313 118.700 -0.382 0.000 2.550 41 N HA 0.118 4.869 4.740 0.018 0.000 0.186 41 N C 2.136 177.495 175.510 -0.251 0.000 1.110 41 N CA 1.266 54.060 53.050 -0.427 0.000 0.912 41 N CB 0.027 38.374 38.487 -0.233 0.000 0.968 41 N HN 0.386 nan 8.380 nan 0.000 0.448 42 S N -0.766 114.760 115.700 -0.291 0.000 2.575 42 S HA 0.019 4.500 4.470 0.018 0.000 0.215 42 S C 0.227 174.661 174.600 -0.277 0.000 0.966 42 S CA -0.480 57.379 58.200 -0.569 0.000 0.911 42 S CB -0.219 62.815 63.200 -0.276 0.000 0.780 42 S HN 0.425 nan 8.310 nan 0.000 0.514 43 Y N 4.582 124.813 120.300 -0.115 0.000 2.717 43 Y HA 0.163 4.724 4.550 0.017 0.000 0.330 43 Y C -0.148 175.773 175.900 0.035 0.000 1.217 43 Y CA -0.460 57.657 58.100 0.028 0.000 1.506 43 Y CB 0.129 38.706 38.460 0.196 0.000 1.268 43 Y HN 0.213 nan 8.280 nan 0.000 0.561 44 D N 3.880 123.922 120.400 -0.596 0.000 2.547 44 D HA 0.773 5.424 4.640 0.018 0.000 0.231 44 D C -1.620 174.151 176.300 -0.882 0.000 1.099 44 D CA -0.805 52.869 54.000 -0.543 0.000 0.901 44 D CB 1.680 42.446 40.800 -0.057 0.000 1.478 44 D HN 0.700 nan 8.370 nan 0.000 0.471 45 A N 0.404 122.874 122.820 -0.583 0.000 2.594 45 A HA 0.664 4.994 4.320 0.018 0.000 0.295 45 A C -0.901 176.527 177.584 -0.261 0.000 1.071 45 A CA -1.008 50.774 52.037 -0.425 0.000 0.685 45 A CB 1.477 20.258 19.000 -0.364 0.000 1.285 45 A HN 0.425 nan 8.150 nan 0.000 0.405 46 R N 1.370 121.762 120.500 -0.181 0.000 2.216 46 R HA 0.170 4.520 4.340 0.018 0.000 0.332 46 R C -0.914 175.299 176.300 -0.144 0.000 1.056 46 R CA -0.332 55.672 56.100 -0.160 0.000 0.901 46 R CB 0.611 30.846 30.300 -0.107 0.000 1.039 46 R HN 0.846 nan 8.270 nan 0.000 0.456 47 D N 1.369 121.662 120.400 -0.179 0.000 2.531 47 D HA -0.088 4.562 4.640 0.018 0.000 0.239 47 D C 1.017 177.256 176.300 -0.103 0.000 1.144 47 D CA 0.474 54.387 54.000 -0.144 0.000 0.869 47 D CB 0.955 41.648 40.800 -0.178 0.000 1.160 47 D HN 0.470 nan 8.370 nan 0.000 0.484 48 S N 2.947 118.606 115.700 -0.067 0.000 2.383 48 S HA -0.201 4.279 4.470 0.018 0.000 0.227 48 S C 1.707 176.284 174.600 -0.039 0.000 1.026 48 S CA 0.645 58.818 58.200 -0.044 0.000 0.981 48 S CB -0.247 62.937 63.200 -0.027 0.000 0.818 48 S HN 0.722 nan 8.310 nan 0.000 0.472 49 E N 0.683 120.858 120.200 -0.041 0.000 2.107 49 E HA -0.107 4.254 4.350 0.018 0.000 0.191 49 E C 1.729 178.306 176.600 -0.038 0.000 0.982 49 E CA 1.309 57.690 56.400 -0.032 0.000 0.809 49 E CB -0.054 29.631 29.700 -0.025 0.000 0.756 49 E HN 0.534 nan 8.360 nan 0.000 0.459 50 T N -0.750 113.764 114.554 -0.066 0.000 2.990 50 T HA 0.014 4.375 4.350 0.018 0.000 0.249 50 T C 0.549 175.188 174.700 -0.101 0.000 1.039 50 T CA 0.610 62.662 62.100 -0.079 0.000 1.036 50 T CB -0.036 68.761 68.868 -0.118 0.000 0.994 50 T HN 0.267 nan 8.240 nan 0.000 0.489 51 N N 0.361 118.989 118.700 -0.121 0.000 2.753 51 N HA -0.142 4.609 4.740 0.018 0.000 0.251 51 N C -0.583 174.710 175.510 -0.363 0.000 1.097 51 N CA 0.599 53.572 53.050 -0.128 0.000 0.786 51 N CB -1.806 36.690 38.487 0.015 0.000 1.137 51 N HN 0.265 nan 8.380 nan 0.000 0.566 52 V N 1.292 120.894 119.914 -0.520 0.000 2.555 52 V HA 0.173 4.304 4.120 0.018 0.000 0.286 52 V C 1.184 177.037 176.094 -0.402 0.000 1.044 52 V CA -0.284 61.604 62.300 -0.687 0.000 1.026 52 V CB 1.107 32.600 31.823 -0.549 0.000 0.981 52 V HN 0.316 nan 8.190 nan 0.000 0.480 53 M N 7.234 126.639 119.600 -0.326 0.000 2.513 53 M HA 0.121 4.612 4.480 0.018 0.000 0.341 53 M C -0.544 175.571 176.300 -0.309 0.000 1.689 53 M CA 0.668 55.834 55.300 -0.223 0.000 1.202 53 M CB -0.039 32.502 32.600 -0.099 0.000 1.996 53 M HN 0.406 nan 8.290 nan 0.000 0.458 54 V N 6.584 126.267 119.914 -0.386 0.000 2.394 54 V HA 0.229 4.359 4.120 0.018 0.000 0.282 54 V C -0.091 175.746 176.094 -0.428 0.000 1.031 54 V CA -0.636 61.245 62.300 -0.700 0.000 0.881 54 V CB 0.856 32.234 31.823 -0.742 0.000 0.982 54 V HN 0.695 nan 8.190 nan 0.000 0.451 55 H N 3.239 122.061 119.070 -0.414 0.000 3.004 55 H HA 0.169 4.736 4.556 0.017 0.000 0.267 55 H C 0.868 176.124 175.328 -0.119 0.000 1.165 55 H CA -0.711 55.268 56.048 -0.114 0.000 1.450 55 H CB 1.178 31.010 29.762 0.117 0.000 1.488 55 H HN 0.473 nan 8.280 nan 0.000 0.478 56 V N 3.085 122.975 119.914 -0.040 0.000 2.407 56 V HA -0.281 3.849 4.120 0.018 0.000 0.248 56 V C 0.687 176.600 176.094 -0.302 0.000 1.055 56 V CA 1.658 63.855 62.300 -0.172 0.000 1.049 56 V CB -0.389 31.279 31.823 -0.258 0.000 0.662 56 V HN 0.758 nan 8.190 nan 0.000 0.455 57 Y N 0.328 120.726 120.300 0.164 0.000 2.746 57 Y HA 0.573 5.133 4.550 0.017 0.000 0.312 57 Y C 1.041 177.084 175.900 0.239 0.000 1.117 57 Y CA 0.240 58.506 58.100 0.277 0.000 1.324 57 Y CB 0.081 38.770 38.460 0.380 0.000 1.173 57 Y HN 0.287 nan 8.280 nan 0.000 0.529 58 G N 0.199 109.008 108.800 0.015 0.000 2.612 58 G HA2 -0.141 3.830 3.960 0.018 0.000 0.686 58 G HA3 -0.141 3.830 3.960 0.018 0.000 0.686 58 G C -3.105 172.048 174.900 0.422 0.000 1.274 58 G CA -1.695 43.496 45.100 0.152 0.000 0.849 58 G HN -0.062 nan 8.290 nan 0.000 0.595 59 P HA 0.243 nan 4.420 nan 0.000 0.261 59 P C -0.423 176.930 177.300 0.088 0.000 1.183 59 P CA 0.595 63.839 63.100 0.240 0.000 0.761 59 P CB 0.151 32.039 31.700 0.312 0.000 0.785 60 H N 3.177 122.142 119.070 -0.175 0.000 2.708 60 H HA 0.377 4.944 4.556 0.018 0.000 0.320 60 H C -0.190 175.019 175.328 -0.199 0.000 0.991 60 H CA -0.392 55.496 56.048 -0.266 0.000 1.243 60 H CB 0.469 29.891 29.762 -0.566 0.000 1.446 60 H HN 0.207 nan 8.280 nan 0.000 0.502 61 I N 3.702 124.267 120.570 -0.008 0.000 2.362 61 I HA 0.149 4.330 4.170 0.018 0.000 0.289 61 I C -0.180 175.913 176.117 -0.040 0.000 0.994 61 I CA -0.812 60.577 61.300 0.147 0.000 1.158 61 I CB 0.403 38.618 38.000 0.358 0.000 1.315 61 I HN 0.444 nan 8.210 nan 0.000 0.451 62 F N 7.303 127.287 119.950 0.057 0.000 2.420 62 F HA 0.439 4.976 4.527 0.018 0.000 0.352 62 F C -0.054 175.702 175.800 -0.073 0.000 1.108 62 F CA 0.177 58.134 58.000 -0.072 0.000 1.162 62 F CB 0.311 39.438 39.000 0.212 0.000 1.118 62 F HN 0.602 nan 8.300 nan 0.000 0.510 63 H N 1.406 120.103 119.070 -0.623 0.000 3.026 63 H HA 0.584 5.150 4.556 0.017 0.000 0.352 63 H C -1.070 173.841 175.328 -0.695 0.000 1.090 63 H CA -1.144 54.586 56.048 -0.529 0.000 1.268 63 H CB 1.458 30.756 29.762 -0.773 0.000 1.816 63 H HN 0.482 nan 8.280 nan 0.000 0.518 64 T N 0.777 115.281 114.554 -0.083 0.000 2.889 64 T HA 0.219 4.580 4.350 0.018 0.000 0.315 64 T C -0.686 174.215 174.700 0.334 0.000 1.291 64 T CA -0.619 61.536 62.100 0.092 0.000 1.028 64 T CB 1.525 70.459 68.868 0.109 0.000 1.235 64 T HN 0.743 nan 8.240 nan 0.000 0.491 65 D N 1.735 122.331 120.400 0.327 0.000 2.369 65 D HA 0.082 4.732 4.640 0.018 0.000 0.211 65 D C 0.180 176.671 176.300 0.318 0.000 1.077 65 D CA 0.011 54.178 54.000 0.278 0.000 0.842 65 D CB 0.389 41.280 40.800 0.153 0.000 0.947 65 D HN 0.381 nan 8.370 nan 0.000 0.509 66 N N 1.857 120.727 118.700 0.283 0.000 2.415 66 N HA -0.036 4.715 4.740 0.018 0.000 0.246 66 N C 0.908 176.541 175.510 0.205 0.000 1.078 66 N CA 0.126 53.305 53.050 0.216 0.000 0.942 66 N CB 1.543 40.117 38.487 0.145 0.000 1.140 66 N HN 0.005 nan 8.380 nan 0.000 0.501 67 E N 2.272 122.587 120.200 0.191 0.000 2.106 67 E HA -0.133 4.228 4.350 0.018 0.000 0.192 67 E C 0.817 177.448 176.600 0.051 0.000 0.984 67 E CA 1.407 57.825 56.400 0.031 0.000 0.806 67 E CB 0.260 30.049 29.700 0.149 0.000 0.750 67 E HN 0.598 nan 8.360 nan 0.000 0.458 68 T N 0.121 114.729 114.554 0.091 0.000 2.720 68 T HA -0.154 4.207 4.350 0.018 0.000 0.268 68 T C 1.850 176.623 174.700 0.121 0.000 1.037 68 T CA 1.439 63.594 62.100 0.092 0.000 1.144 68 T CB -0.220 68.694 68.868 0.077 0.000 0.864 68 T HN 0.037 nan 8.240 nan 0.000 0.444 69 V N 0.520 120.515 119.914 0.134 0.000 2.358 69 V HA -0.121 4.010 4.120 0.018 0.000 0.246 69 V C 2.031 178.279 176.094 0.257 0.000 1.047 69 V CA 1.244 63.649 62.300 0.175 0.000 1.035 69 V CB -0.657 31.267 31.823 0.168 0.000 0.658 69 V HN 0.672 nan 8.190 nan 0.000 0.452 70 W N 1.321 122.619 121.300 -0.004 0.000 2.335 70 W HA -0.234 4.436 4.660 0.017 0.000 0.311 70 W C 2.302 178.747 176.519 -0.122 0.000 1.213 70 W CA 1.968 59.244 57.345 -0.114 0.000 1.274 70 W CB -0.306 28.812 29.460 -0.570 0.000 1.148 70 W HN 0.348 nan 8.180 nan 0.000 0.498 71 N N 0.026 118.680 118.700 -0.075 0.000 2.120 71 N HA -0.243 4.508 4.740 0.018 0.000 0.188 71 N C 1.439 176.870 175.510 -0.132 0.000 1.024 71 N CA 1.792 54.752 53.050 -0.150 0.000 0.852 71 N CB -1.378 37.090 38.487 -0.033 0.000 1.003 71 N HN 0.297 nan 8.380 nan 0.000 0.424 72 Y N 1.958 122.191 120.300 -0.112 0.000 2.128 72 Y HA -0.237 4.324 4.550 0.018 0.000 0.284 72 Y C 2.375 178.235 175.900 -0.066 0.000 1.154 72 Y CA 1.784 59.856 58.100 -0.047 0.000 1.149 72 Y CB -0.337 38.136 38.460 0.023 0.000 0.976 72 Y HN -0.031 nan 8.280 nan 0.000 0.505 73 V N -1.443 118.463 119.914 -0.012 0.000 2.515 73 V HA -0.252 3.878 4.120 0.018 0.000 0.250 73 V C 1.783 177.655 176.094 -0.370 0.000 1.058 73 V CA 2.270 64.450 62.300 -0.200 0.000 1.064 73 V CB -0.871 30.666 31.823 -0.476 0.000 0.675 73 V HN 0.470 nan 8.190 nan 0.000 0.461 74 N N 0.754 119.144 118.700 -0.517 0.000 2.381 74 N HA -0.112 4.639 4.740 0.018 0.000 0.182 74 N C 1.780 177.055 175.510 -0.391 0.000 1.025 74 N CA 1.378 54.125 53.050 -0.506 0.000 0.888 74 N CB -0.146 37.986 38.487 -0.592 0.000 0.965 74 N HN 0.595 nan 8.380 nan 0.000 0.438 75 K N -0.001 120.141 120.400 -0.430 0.000 2.211 75 K HA -0.050 4.281 4.320 0.018 0.000 0.203 75 K C 0.988 177.184 176.600 -0.672 0.000 1.050 75 K CA 0.870 56.822 56.287 -0.559 0.000 0.945 75 K CB 0.105 32.168 32.500 -0.729 0.000 0.732 75 K HN 0.326 nan 8.250 nan 0.000 0.451 76 H N -1.697 117.200 119.070 -0.288 0.000 2.652 76 H HA 0.374 4.941 4.556 0.018 0.000 0.274 76 H C -0.173 175.043 175.328 -0.188 0.000 1.021 76 H CA 0.272 56.189 56.048 -0.219 0.000 1.187 76 H CB 1.106 30.747 29.762 -0.203 0.000 1.505 76 H HN 0.086 nan 8.280 nan 0.000 0.530 77 A N 0.670 123.392 122.820 -0.164 0.000 2.601 77 A HA 0.302 4.633 4.320 0.018 0.000 0.291 77 A C -1.139 176.305 177.584 -0.234 0.000 1.075 77 A CA -0.781 51.146 52.037 -0.182 0.000 0.671 77 A CB 1.696 20.577 19.000 -0.197 0.000 1.277 77 A HN 0.157 nan 8.150 nan 0.000 0.417 78 E N 1.671 121.740 120.200 -0.218 0.000 2.105 78 E HA 0.404 4.765 4.350 0.018 0.000 0.285 78 E C -0.656 175.778 176.600 -0.277 0.000 1.055 78 E CA -0.493 55.765 56.400 -0.237 0.000 0.843 78 E CB 0.347 29.919 29.700 -0.214 0.000 1.067 78 E HN 0.508 nan 8.360 nan 0.000 0.398 79 M N 4.725 124.155 119.600 -0.283 0.000 2.120 79 M HA 0.250 4.740 4.480 0.018 0.000 0.354 79 M C -0.421 175.804 176.300 -0.125 0.000 1.287 79 M CA -0.233 54.925 55.300 -0.236 0.000 1.103 79 M CB 0.913 33.282 32.600 -0.386 0.000 1.623 79 M HN 0.508 nan 8.290 nan 0.000 0.471 80 M N 5.151 124.660 119.600 -0.152 0.000 2.264 80 M HA 0.412 4.903 4.480 0.018 0.000 0.352 80 M C -2.130 174.261 176.300 0.152 0.000 1.173 80 M CA -2.655 52.537 55.300 -0.180 0.000 1.075 80 M CB 0.637 32.789 32.600 -0.745 0.000 1.621 80 M HN 0.180 nan 8.290 nan 0.000 0.457 81 P HA 0.073 nan 4.420 nan 0.000 0.263 81 P C -1.472 176.073 177.300 0.409 0.000 1.195 81 P CA 0.475 63.748 63.100 0.288 0.000 0.762 81 P CB -0.042 31.782 31.700 0.207 0.000 0.799 82 Y N 3.271 123.759 120.300 0.312 0.000 2.348 82 Y HA 0.421 4.982 4.550 0.017 0.000 0.321 82 Y C -1.736 174.368 175.900 0.340 0.000 1.163 82 Y CA -0.832 57.485 58.100 0.362 0.000 1.070 82 Y CB 1.409 40.148 38.460 0.465 0.000 1.250 82 Y HN 0.056 nan 8.280 nan 0.000 0.425 83 V N 6.950 126.673 119.914 -0.319 0.000 2.378 83 V HA 0.271 4.401 4.120 0.018 0.000 0.288 83 V C -0.140 175.753 176.094 -0.335 0.000 1.016 83 V CA -0.937 61.285 62.300 -0.130 0.000 0.840 83 V CB 1.422 33.240 31.823 -0.008 0.000 0.994 83 V HN 0.848 nan 8.190 nan 0.000 0.431 84 N N 5.161 123.891 118.700 0.049 0.000 2.497 84 N HA 0.282 5.032 4.740 0.018 0.000 0.268 84 N C -0.507 175.079 175.510 0.127 0.000 1.171 84 N CA -0.310 52.873 53.050 0.221 0.000 0.948 84 N CB 0.698 39.590 38.487 0.675 0.000 1.069 84 N HN 0.593 nan 8.380 nan 0.000 0.460 85 R N 2.185 122.725 120.500 0.067 0.000 2.561 85 R HA 0.451 4.801 4.340 0.018 0.000 0.297 85 R C -1.118 175.187 176.300 0.007 0.000 0.969 85 R CA -0.778 55.343 56.100 0.035 0.000 0.879 85 R CB 2.173 32.470 30.300 -0.005 0.000 1.178 85 R HN 0.229 nan 8.270 nan 0.000 0.445 86 V N 3.900 123.816 119.914 0.005 0.000 2.459 86 V HA 0.403 4.534 4.120 0.018 0.000 0.295 86 V C -0.255 175.811 176.094 -0.047 0.000 1.029 86 V CA -0.927 61.341 62.300 -0.054 0.000 0.874 86 V CB 1.759 33.488 31.823 -0.157 0.000 0.985 86 V HN 0.559 nan 8.190 nan 0.000 0.438 87 K N 2.829 123.180 120.400 -0.081 0.000 2.123 87 K HA 0.889 5.220 4.320 0.018 0.000 0.248 87 K C -0.367 176.177 176.600 -0.093 0.000 0.969 87 K CA -0.496 55.741 56.287 -0.083 0.000 0.882 87 K CB 2.290 34.720 32.500 -0.117 0.000 1.080 87 K HN 0.772 nan 8.250 nan 0.000 0.441 88 A N 1.023 123.820 122.820 -0.037 0.000 2.393 88 A HA 0.574 4.905 4.320 0.018 0.000 0.306 88 A C -0.806 176.765 177.584 -0.023 0.000 1.050 88 A CA -0.607 51.405 52.037 -0.043 0.000 0.724 88 A CB 1.114 20.161 19.000 0.079 0.000 1.248 88 A HN 0.517 nan 8.150 nan 0.000 0.424 89 T N 1.329 115.749 114.554 -0.223 0.000 2.771 89 T HA 0.643 5.004 4.350 0.018 0.000 0.281 89 T C -0.800 173.895 174.700 -0.008 0.000 0.982 89 T CA -0.394 61.610 62.100 -0.159 0.000 0.978 89 T CB 1.085 69.757 68.868 -0.327 0.000 0.930 89 T HN 1.320 nan 8.240 nan 0.000 0.447 90 V N 3.929 123.881 119.914 0.063 0.000 3.106 90 V HA 0.301 4.432 4.120 0.018 0.000 0.280 90 V C -1.330 174.802 176.094 0.062 0.000 1.525 90 V CA -0.905 61.418 62.300 0.038 0.000 0.999 90 V CB 1.957 33.730 31.823 -0.083 0.000 1.186 90 V HN 0.908 nan 8.190 nan 0.000 0.448 91 N N 3.414 122.116 118.700 0.002 0.000 2.735 91 N HA -0.168 4.583 4.740 0.018 0.000 0.248 91 N C 0.865 176.357 175.510 -0.031 0.000 1.083 91 N CA 2.173 55.212 53.050 -0.019 0.000 0.703 91 N CB -1.291 37.176 38.487 -0.033 0.000 1.005 91 N HN 2.118 nan 8.380 nan 0.000 0.550 92 G N -0.786 107.999 108.800 -0.024 0.000 2.341 92 G HA2 -0.328 3.642 3.960 0.018 0.000 0.292 92 G HA3 -0.328 3.642 3.960 0.018 0.000 0.292 92 G C -0.152 174.689 174.900 -0.098 0.000 1.021 92 G CA 1.042 46.116 45.100 -0.044 0.000 0.905 92 G HN 0.628 nan 8.290 nan 0.000 0.508 93 Q N -1.907 117.810 119.800 -0.138 0.000 2.501 93 Q HA 0.634 4.984 4.340 0.018 0.000 0.288 93 Q C -0.916 174.839 176.000 -0.408 0.000 1.051 93 Q CA -1.013 54.586 55.803 -0.341 0.000 0.788 93 Q CB 2.943 31.350 28.738 -0.552 0.000 1.469 93 Q HN 0.221 nan 8.270 nan 0.000 0.416 94 V N 1.765 121.356 119.914 -0.539 0.000 2.448 94 V HA 0.575 4.705 4.120 0.018 0.000 0.295 94 V C -1.013 174.777 176.094 -0.507 0.000 1.025 94 V CA -0.474 61.598 62.300 -0.380 0.000 0.859 94 V CB 0.734 32.414 31.823 -0.239 0.000 0.988 94 V HN 0.556 nan 8.190 nan 0.000 0.431 95 F N 0.769 120.704 119.950 -0.025 0.000 2.593 95 F HA 0.574 5.111 4.527 0.017 0.000 0.320 95 F C 0.750 176.492 175.800 -0.098 0.000 1.060 95 F CA -0.736 57.253 58.000 -0.019 0.000 0.940 95 F CB 2.088 41.185 39.000 0.161 0.000 1.268 95 F HN 0.351 nan 8.300 nan 0.000 0.475 96 S N 2.139 117.879 115.700 0.066 0.000 2.565 96 S HA 0.563 5.044 4.470 0.018 0.000 0.276 96 S C -0.490 174.064 174.600 -0.077 0.000 1.326 96 S CA -0.580 57.599 58.200 -0.035 0.000 1.045 96 S CB 0.465 63.621 63.200 -0.073 0.000 0.918 96 S HN 0.335 nan 8.310 nan 0.000 0.505 97 L N 3.903 125.083 121.223 -0.072 0.000 2.333 97 L HA 0.541 4.892 4.340 0.018 0.000 0.269 97 L C -2.063 174.749 176.870 -0.096 0.000 1.010 97 L CA -2.537 52.231 54.840 -0.119 0.000 0.818 97 L CB 1.940 43.988 42.059 -0.019 0.000 1.306 97 L HN 0.393 nan 8.230 nan 0.000 0.430 98 P HA 0.096 nan 4.420 nan 0.000 0.274 98 P C -0.360 176.708 177.300 -0.386 0.000 1.260 98 P CA -0.298 62.557 63.100 -0.408 0.000 0.793 98 P CB 0.651 32.031 31.700 -0.533 0.000 1.048 99 I N 1.785 122.079 120.570 -0.460 0.000 2.752 99 I HA -0.072 4.109 4.170 0.018 0.000 0.286 99 I C 1.229 177.106 176.117 -0.401 0.000 1.180 99 I CA 0.736 61.738 61.300 -0.496 0.000 1.404 99 I CB -0.774 36.905 38.000 -0.535 0.000 1.389 99 I HN 0.454 nan 8.210 nan 0.000 0.549 100 N N 5.703 124.210 118.700 -0.323 0.000 3.167 100 N HA 0.214 4.965 4.740 0.018 0.000 0.323 100 N C 0.323 175.682 175.510 -0.251 0.000 1.478 100 N CA -0.862 52.007 53.050 -0.302 0.000 0.753 100 N CB 0.353 38.708 38.487 -0.220 0.000 1.721 100 N HN 0.255 nan 8.380 nan 0.000 0.618 101 L N 0.441 121.466 121.223 -0.331 0.000 2.043 101 L HA -0.115 4.236 4.340 0.018 0.000 0.212 101 L C 2.242 179.021 176.870 -0.151 0.000 1.075 101 L CA 2.088 56.697 54.840 -0.386 0.000 0.752 101 L CB -1.426 40.113 42.059 -0.867 0.000 0.891 101 L HN 0.856 nan 8.230 nan 0.000 0.432 102 H N -1.747 117.266 119.070 -0.095 0.000 2.321 102 H HA -0.155 4.412 4.556 0.018 0.000 0.300 102 H C 1.931 177.368 175.328 0.181 0.000 1.087 102 H CA 1.698 57.885 56.048 0.231 0.000 1.319 102 H CB 0.240 30.192 29.762 0.317 0.000 1.379 102 H HN 0.384 nan 8.280 nan 0.000 0.501 103 T N 0.728 115.428 114.554 0.244 0.000 2.665 103 T HA -0.205 4.155 4.350 0.018 0.000 0.268 103 T C 2.028 176.856 174.700 0.213 0.000 1.035 103 T CA 1.719 63.923 62.100 0.174 0.000 1.151 103 T CB -0.273 68.482 68.868 -0.188 0.000 0.862 103 T HN 0.276 nan 8.240 nan 0.000 0.438 104 I N 1.344 121.999 120.570 0.141 0.000 2.133 104 I HA -0.163 4.018 4.170 0.018 0.000 0.238 104 I C 2.567 178.921 176.117 0.395 0.000 1.074 104 I CA 1.019 62.477 61.300 0.263 0.000 1.342 104 I CB -0.393 37.709 38.000 0.169 0.000 1.053 104 I HN 0.123 nan 8.210 nan 0.000 0.404 105 N N 0.464 119.342 118.700 0.297 0.000 2.137 105 N HA -0.268 4.483 4.740 0.018 0.000 0.190 105 N C 1.774 177.476 175.510 0.320 0.000 1.017 105 N CA 1.351 54.571 53.050 0.283 0.000 0.859 105 N CB -0.322 38.287 38.487 0.204 0.000 1.002 105 N HN 0.494 nan 8.380 nan 0.000 0.428 106 Q N -0.637 119.407 119.800 0.405 0.000 2.049 106 Q HA -0.069 4.281 4.340 0.018 0.000 0.198 106 Q C 1.948 178.199 176.000 0.417 0.000 0.971 106 Q CA 0.737 56.787 55.803 0.412 0.000 0.833 106 Q CB -0.190 28.860 28.738 0.521 0.000 0.896 106 Q HN 0.266 nan 8.270 nan 0.000 0.434 107 F N 0.106 120.259 119.950 0.338 0.000 2.091 107 F HA -0.207 4.329 4.527 0.016 0.000 0.299 107 F C 1.032 176.737 175.800 -0.158 0.000 1.103 107 F CA 1.605 59.629 58.000 0.039 0.000 1.228 107 F CB -0.031 38.731 39.000 -0.395 0.000 0.984 107 F HN 0.082 nan 8.300 nan 0.000 0.477 108 F N 0.088 120.248 119.950 0.350 0.000 2.645 108 F HA 0.233 4.771 4.527 0.018 0.000 0.300 108 F C 1.103 176.981 175.800 0.130 0.000 1.115 108 F CA 0.047 58.182 58.000 0.225 0.000 1.355 108 F CB -0.547 38.602 39.000 0.248 0.000 1.026 108 F HN -0.288 nan 8.300 nan 0.000 0.536 109 S N 1.185 117.019 115.700 0.224 0.000 3.378 109 S HA -0.202 4.278 4.470 0.018 0.000 0.365 109 S C 0.306 175.006 174.600 0.168 0.000 0.951 109 S CA 0.605 58.899 58.200 0.157 0.000 1.274 109 S CB -0.965 62.292 63.200 0.095 0.000 0.915 109 S HN 0.345 nan 8.310 nan 0.000 0.513 110 K N -0.377 120.142 120.400 0.199 0.000 2.261 110 K HA 0.663 4.994 4.320 0.018 0.000 0.242 110 K C 0.664 177.344 176.600 0.132 0.000 1.083 110 K CA -0.610 55.774 56.287 0.163 0.000 0.880 110 K CB 1.806 34.420 32.500 0.190 0.000 1.353 110 K HN 0.090 nan 8.250 nan 0.000 0.486 111 T N 0.244 114.862 114.554 0.108 0.000 3.641 111 T HA 0.172 4.532 4.350 0.018 0.000 0.313 111 T C -0.517 174.239 174.700 0.093 0.000 0.952 111 T CA -0.334 61.821 62.100 0.092 0.000 1.004 111 T CB -0.469 68.437 68.868 0.062 0.000 1.209 111 T HN 0.514 nan 8.240 nan 0.000 0.493 112 C N 3.842 123.201 119.300 0.098 0.000 2.611 112 C HA 0.445 4.916 4.460 0.018 0.000 0.416 112 C C 1.655 176.695 174.990 0.084 0.000 1.366 112 C CA -0.507 58.557 59.018 0.077 0.000 1.761 112 C CB -0.700 27.085 27.740 0.075 0.000 2.619 112 C HN 0.799 nan 8.230 nan 0.000 0.606 113 S N 3.808 119.546 115.700 0.063 0.000 2.606 113 S HA 0.188 4.669 4.470 0.018 0.000 0.257 113 S C -1.725 172.899 174.600 0.039 0.000 1.327 113 S CA -0.656 57.581 58.200 0.062 0.000 0.984 113 S CB 0.096 63.319 63.200 0.039 0.000 0.941 113 S HN 0.566 nan 8.310 nan 0.000 0.576 114 P HA -0.053 nan 4.420 nan 0.000 0.215 114 P C 0.744 178.013 177.300 -0.052 0.000 1.157 114 P CA 1.252 64.372 63.100 0.033 0.000 0.868 114 P CB -0.110 31.605 31.700 0.025 0.000 0.788 115 D N -0.557 119.795 120.400 -0.081 0.000 2.178 115 D HA -0.137 4.514 4.640 0.018 0.000 0.202 115 D C 1.848 178.076 176.300 -0.120 0.000 0.974 115 D CA 1.018 54.935 54.000 -0.138 0.000 0.841 115 D CB -0.429 40.314 40.800 -0.094 0.000 0.953 115 D HN 0.342 nan 8.370 nan 0.000 0.478 116 E N 0.519 120.684 120.200 -0.057 0.000 2.106 116 E HA -0.065 4.296 4.350 0.018 0.000 0.192 116 E C 2.057 178.642 176.600 -0.025 0.000 0.984 116 E CA 0.862 57.240 56.400 -0.036 0.000 0.806 116 E CB 0.017 29.714 29.700 -0.005 0.000 0.750 116 E HN 0.183 nan 8.360 nan 0.000 0.458 117 A N 1.271 124.103 122.820 0.019 0.000 1.969 117 A HA -0.137 4.193 4.320 0.018 0.000 0.218 117 A C 2.013 179.679 177.584 0.137 0.000 1.169 117 A CA 0.974 53.090 52.037 0.132 0.000 0.635 117 A CB -0.254 18.913 19.000 0.279 0.000 0.810 117 A HN 0.049 nan 8.150 nan 0.000 0.445 118 R N -0.499 119.850 120.500 -0.252 0.000 2.120 118 R HA -0.080 4.270 4.340 0.018 0.000 0.234 118 R C 2.374 178.552 176.300 -0.203 0.000 1.123 118 R CA 1.178 56.934 56.100 -0.572 0.000 0.975 118 R CB -0.357 29.449 30.300 -0.822 0.000 0.866 118 R HN 0.520 nan 8.270 nan 0.000 0.446 119 A N 0.881 123.617 122.820 -0.140 0.000 1.929 119 A HA -0.092 4.239 4.320 0.018 0.000 0.216 119 A C 2.077 179.623 177.584 -0.062 0.000 1.176 119 A CA 0.732 52.715 52.037 -0.090 0.000 0.628 119 A CB -0.375 18.577 19.000 -0.079 0.000 0.816 119 A HN 0.302 nan 8.150 nan 0.000 0.444 120 L N -0.383 120.807 121.223 -0.054 0.000 2.027 120 L HA -0.126 4.225 4.340 0.018 0.000 0.206 120 L C 2.111 178.938 176.870 -0.071 0.000 1.074 120 L CA 1.249 56.034 54.840 -0.091 0.000 0.745 120 L CB -0.181 41.807 42.059 -0.118 0.000 0.898 120 L HN 0.271 nan 8.230 nan 0.000 0.433 121 I N 0.302 120.888 120.570 0.027 0.000 2.361 121 I HA -0.222 3.958 4.170 0.018 0.000 0.251 121 I C 2.756 178.904 176.117 0.052 0.000 1.133 121 I CA 1.425 62.773 61.300 0.080 0.000 1.413 121 I CB -1.761 36.383 38.000 0.239 0.000 1.073 121 I HN 0.347 nan 8.210 nan 0.000 0.424 122 A N 1.283 124.116 122.820 0.022 0.000 1.898 122 A HA -0.187 4.144 4.320 0.018 0.000 0.216 122 A C 2.048 179.626 177.584 -0.010 0.000 1.181 122 A CA 1.462 53.502 52.037 0.006 0.000 0.620 122 A CB -0.659 18.328 19.000 -0.023 0.000 0.819 122 A HN 0.620 nan 8.150 nan 0.000 0.442 123 E N -1.284 118.898 120.200 -0.030 0.000 2.463 123 E HA 0.078 4.438 4.350 0.018 0.000 0.191 123 E C 1.218 177.794 176.600 -0.040 0.000 1.083 123 E CA 0.704 57.082 56.400 -0.037 0.000 0.872 123 E CB 0.091 29.763 29.700 -0.048 0.000 0.966 123 E HN 0.423 nan 8.360 nan 0.000 0.491 124 K N 0.322 120.704 120.400 -0.031 0.000 2.436 124 K HA 0.208 4.539 4.320 0.018 0.000 0.198 124 K C 0.802 177.414 176.600 0.019 0.000 1.174 124 K CA 0.512 56.791 56.287 -0.015 0.000 0.951 124 K CB 0.747 33.224 32.500 -0.038 0.000 1.040 124 K HN 0.198 nan 8.250 nan 0.000 0.536 125 G N 1.042 109.855 108.800 0.021 0.000 2.432 125 G HA2 -0.049 3.922 3.960 0.018 0.000 0.239 125 G HA3 -0.049 3.922 3.960 0.018 0.000 0.239 125 G C -0.826 174.067 174.900 -0.011 0.000 1.291 125 G CA -0.119 44.992 45.100 0.019 0.000 0.863 125 G HN 0.202 nan 8.290 nan 0.000 0.560 126 D N 0.429 120.806 120.400 -0.037 0.000 2.338 126 D HA 0.211 4.861 4.640 0.018 0.000 0.255 126 D C 0.938 177.201 176.300 -0.060 0.000 1.237 126 D CA -0.271 53.699 54.000 -0.050 0.000 0.883 126 D CB 0.431 41.188 40.800 -0.072 0.000 1.087 126 D HN 0.217 nan 8.370 nan 0.000 0.485 127 S N 2.337 118.010 115.700 -0.044 0.000 4.087 127 S HA 0.273 4.753 4.470 0.018 0.000 0.213 127 S C 0.534 175.106 174.600 -0.047 0.000 1.415 127 S CA -0.626 57.547 58.200 -0.044 0.000 0.893 127 S CB 0.716 63.897 63.200 -0.032 0.000 1.529 127 S HN 0.459 nan 8.310 nan 0.000 0.457 128 T N 0.990 115.508 114.554 -0.061 0.000 3.277 128 T HA 0.313 4.673 4.350 0.018 0.000 0.136 128 T C 0.278 174.937 174.700 -0.069 0.000 0.874 128 T CA -0.567 61.499 62.100 -0.058 0.000 0.823 128 T CB -0.145 68.691 68.868 -0.054 0.000 1.493 128 T HN 0.397 nan 8.240 nan 0.000 0.296 129 I N 3.509 124.029 120.570 -0.084 0.000 3.136 129 I HA -0.096 4.085 4.170 0.018 0.000 0.298 129 I C 1.894 177.958 176.117 -0.088 0.000 1.232 129 I CA 0.241 61.489 61.300 -0.087 0.000 1.379 129 I CB -0.505 37.431 38.000 -0.105 0.000 1.411 129 I HN 0.535 nan 8.210 nan 0.000 0.532 130 A N 6.267 129.046 122.820 -0.069 0.000 1.859 130 A HA -0.217 4.114 4.320 0.018 0.000 0.218 130 A C 1.071 178.612 177.584 -0.072 0.000 1.209 130 A CA 1.756 53.756 52.037 -0.063 0.000 0.639 130 A CB -0.259 18.712 19.000 -0.048 0.000 0.835 130 A HN 0.725 nan 8.150 nan 0.000 0.450 131 D N -0.786 119.572 120.400 -0.070 0.000 2.462 131 D HA 0.467 5.118 4.640 0.018 0.000 0.249 131 D C -2.954 173.295 176.300 -0.085 0.000 1.117 131 D CA -2.232 51.724 54.000 -0.073 0.000 0.900 131 D CB 0.796 41.564 40.800 -0.054 0.000 1.039 131 D HN 0.012 nan 8.370 nan 0.000 0.516 132 P HA 0.018 nan 4.420 nan 0.000 0.260 132 P C 0.181 177.427 177.300 -0.090 0.000 1.185 132 P CA 0.089 63.113 63.100 -0.127 0.000 0.763 132 P CB 0.763 32.346 31.700 -0.195 0.000 0.776 133 Q N 0.541 120.299 119.800 -0.071 0.000 2.350 133 Q HA 0.115 4.465 4.340 0.018 0.000 0.225 133 Q C 0.262 176.245 176.000 -0.028 0.000 0.878 133 Q CA 0.849 56.625 55.803 -0.045 0.000 0.935 133 Q CB 0.306 29.021 28.738 -0.038 0.000 1.099 133 Q HN 0.394 nan 8.270 nan 0.000 0.527 134 T N 0.612 115.145 114.554 -0.036 0.000 2.912 134 T HA 0.242 4.602 4.350 0.018 0.000 0.288 134 T C 0.268 174.988 174.700 0.033 0.000 1.030 134 T CA -0.642 61.458 62.100 -0.000 0.000 1.020 134 T CB 1.184 70.034 68.868 -0.030 0.000 1.056 134 T HN -0.045 nan 8.240 nan 0.000 0.480 135 F N 1.856 121.764 119.950 -0.069 0.000 2.171 135 F HA -0.039 4.497 4.527 0.015 0.000 0.300 135 F C 2.199 177.928 175.800 -0.119 0.000 1.090 135 F CA 1.600 59.564 58.000 -0.060 0.000 1.293 135 F CB -0.216 38.791 39.000 0.011 0.000 1.013 135 F HN 0.831 nan 8.300 nan 0.000 0.486 136 E N 0.454 120.484 120.200 -0.283 0.000 2.038 136 E HA -0.286 4.075 4.350 0.018 0.000 0.195 136 E C 2.107 178.316 176.600 -0.650 0.000 1.000 136 E CA 2.072 58.117 56.400 -0.591 0.000 0.803 136 E CB -0.409 29.113 29.700 -0.297 0.000 0.750 136 E HN 0.725 nan 8.360 nan 0.000 0.448 137 E N -0.189 119.793 120.200 -0.363 0.000 2.216 137 E HA -0.182 4.179 4.350 0.018 0.000 0.192 137 E C 1.977 178.378 176.600 -0.331 0.000 0.988 137 E CA 0.985 57.196 56.400 -0.316 0.000 0.834 137 E CB -0.091 29.486 29.700 -0.204 0.000 0.772 137 E HN 0.217 nan 8.360 nan 0.000 0.479 138 E N 1.926 121.944 120.200 -0.303 0.000 2.047 138 E HA -0.135 4.226 4.350 0.018 0.000 0.191 138 E C 2.061 178.414 176.600 -0.413 0.000 0.987 138 E CA 1.683 57.864 56.400 -0.365 0.000 0.799 138 E CB -0.304 29.302 29.700 -0.157 0.000 0.752 138 E HN 0.318 nan 8.360 nan 0.000 0.449 139 A N 0.655 123.258 122.820 -0.362 0.000 1.865 139 A HA -0.183 4.147 4.320 0.018 0.000 0.217 139 A C 2.326 179.735 177.584 -0.291 0.000 1.191 139 A CA 1.728 53.548 52.037 -0.361 0.000 0.623 139 A CB -0.972 17.658 19.000 -0.616 0.000 0.826 139 A HN 0.348 nan 8.150 nan 0.000 0.444 140 L N -0.866 120.101 121.223 -0.426 0.000 2.042 140 L HA -0.223 4.127 4.340 0.018 0.000 0.210 140 L C 2.832 179.597 176.870 -0.176 0.000 1.076 140 L CA 1.825 56.497 54.840 -0.280 0.000 0.749 140 L CB -0.556 41.309 42.059 -0.324 0.000 0.893 140 L HN 0.496 nan 8.230 nan 0.000 0.432 141 R N 0.405 120.757 120.500 -0.246 0.000 2.070 141 R HA -0.191 4.159 4.340 0.018 0.000 0.233 141 R C 2.385 178.621 176.300 -0.107 0.000 1.137 141 R CA 1.854 57.818 56.100 -0.227 0.000 0.945 141 R CB -0.556 29.517 30.300 -0.379 0.000 0.845 141 R HN 0.227 nan 8.270 nan 0.000 0.430 142 F N 0.961 120.851 119.950 -0.100 0.000 2.026 142 F HA -0.216 4.322 4.527 0.017 0.000 0.296 142 F C 2.386 178.155 175.800 -0.051 0.000 1.133 142 F CA 1.532 59.486 58.000 -0.076 0.000 1.188 142 F CB -0.105 38.831 39.000 -0.106 0.000 0.968 142 F HN 0.170 nan 8.300 nan 0.000 0.476 143 I N -2.785 117.873 120.570 0.148 0.000 4.181 143 I HA 0.551 4.732 4.170 0.018 0.000 0.331 143 I C 0.804 176.975 176.117 0.090 0.000 1.312 143 I CA 0.404 61.762 61.300 0.097 0.000 1.146 143 I CB 0.129 38.176 38.000 0.077 0.000 1.074 143 I HN 0.223 nan 8.210 nan 0.000 0.402 144 G N 2.469 111.304 108.800 0.057 0.000 2.698 144 G HA2 -0.277 3.693 3.960 0.018 0.000 0.225 144 G HA3 -0.277 3.693 3.960 0.018 0.000 0.225 144 G C 0.180 175.145 174.900 0.108 0.000 1.345 144 G CA 0.265 45.403 45.100 0.062 0.000 0.871 144 G HN 0.346 nan 8.290 nan 0.000 0.540 145 K N -0.131 120.345 120.400 0.126 0.000 2.044 145 K HA 0.059 4.390 4.320 0.018 0.000 0.204 145 K C 2.472 179.186 176.600 0.189 0.000 1.045 145 K CA 1.650 58.040 56.287 0.171 0.000 0.951 145 K CB -0.157 32.420 32.500 0.129 0.000 0.738 145 K HN 0.566 nan 8.250 nan 0.000 0.443 146 E N 0.965 121.277 120.200 0.186 0.000 2.070 146 E HA -0.206 4.155 4.350 0.018 0.000 0.197 146 E C 1.942 178.566 176.600 0.040 0.000 1.004 146 E CA 1.525 58.039 56.400 0.190 0.000 0.805 146 E CB -0.082 29.834 29.700 0.360 0.000 0.744 146 E HN 0.262 nan 8.360 nan 0.000 0.451 147 L N -0.426 120.776 121.223 -0.036 0.000 2.131 147 L HA -0.103 4.248 4.340 0.018 0.000 0.206 147 L C 2.404 179.390 176.870 0.194 0.000 1.087 147 L CA 0.795 55.594 54.840 -0.069 0.000 0.767 147 L CB -0.383 41.650 42.059 -0.042 0.000 0.917 147 L HN 0.213 nan 8.230 nan 0.000 0.441 148 Y N 1.367 121.722 120.300 0.092 0.000 2.145 148 Y HA -0.262 4.297 4.550 0.016 0.000 0.286 148 Y C 2.377 178.352 175.900 0.126 0.000 1.145 148 Y CA 1.694 59.862 58.100 0.113 0.000 1.148 148 Y CB -0.228 38.212 38.460 -0.033 0.000 0.981 148 Y HN 0.170 nan 8.280 nan 0.000 0.507 149 E N 0.107 120.193 120.200 -0.189 0.000 2.047 149 E HA -0.135 4.225 4.350 0.018 0.000 0.191 149 E C 2.427 178.893 176.600 -0.223 0.000 0.987 149 E CA 0.862 57.090 56.400 -0.286 0.000 0.799 149 E CB -0.349 29.297 29.700 -0.090 0.000 0.752 149 E HN 0.568 nan 8.360 nan 0.000 0.449 150 A N 0.588 123.280 122.820 -0.213 0.000 1.865 150 A HA -0.167 4.164 4.320 0.018 0.000 0.217 150 A C 1.730 178.962 177.584 -0.587 0.000 1.191 150 A CA 1.493 53.262 52.037 -0.446 0.000 0.623 150 A CB -0.537 18.069 19.000 -0.656 0.000 0.826 150 A HN 0.240 nan 8.150 nan 0.000 0.444 151 F N -4.134 115.719 119.950 -0.162 0.000 2.727 151 F HA 0.337 4.875 4.527 0.019 0.000 0.302 151 F C 1.481 177.034 175.800 -0.411 0.000 1.107 151 F CA -0.100 57.717 58.000 -0.305 0.000 1.277 151 F CB 0.457 39.202 39.000 -0.426 0.000 1.079 151 F HN 0.164 nan 8.300 nan 0.000 0.594 152 F N -0.497 119.452 119.950 -0.002 0.000 2.577 152 F HA 0.208 4.744 4.527 0.015 0.000 0.276 152 F C 2.158 177.919 175.800 -0.064 0.000 1.032 152 F CA 0.101 58.121 58.000 0.035 0.000 1.297 152 F CB -0.208 38.841 39.000 0.081 0.000 1.061 152 F HN -0.389 nan 8.300 nan 0.000 0.680 153 K N 0.715 120.954 120.400 -0.267 0.000 1.978 153 K HA -0.119 4.212 4.320 0.018 0.000 0.214 153 K C 2.259 178.843 176.600 -0.026 0.000 1.049 153 K CA 1.773 57.878 56.287 -0.303 0.000 0.939 153 K CB -0.853 31.279 32.500 -0.613 0.000 0.721 153 K HN 0.310 nan 8.250 nan 0.000 0.441 154 G N -0.530 108.249 108.800 -0.034 0.000 2.432 154 G HA2 -0.268 3.703 3.960 0.018 0.000 0.219 154 G HA3 -0.268 3.703 3.960 0.018 0.000 0.219 154 G C 1.363 176.303 174.900 0.067 0.000 1.135 154 G CA 0.699 45.807 45.100 0.014 0.000 0.767 154 G HN 0.394 nan 8.290 nan 0.000 0.550 155 Y N 1.697 121.995 120.300 -0.003 0.000 2.263 155 Y HA -0.072 4.490 4.550 0.021 0.000 0.292 155 Y C 3.152 179.097 175.900 0.074 0.000 1.130 155 Y CA 1.913 60.022 58.100 0.014 0.000 1.179 155 Y CB -0.129 38.325 38.460 -0.010 0.000 0.998 155 Y HN 0.194 nan 8.280 nan 0.000 0.532 156 T N 0.703 115.439 114.554 0.304 0.000 2.708 156 T HA -0.197 4.163 4.350 0.018 0.000 0.266 156 T C 1.975 176.815 174.700 0.232 0.000 1.037 156 T CA 2.007 64.337 62.100 0.385 0.000 1.146 156 T CB -0.506 68.691 68.868 0.549 0.000 0.865 156 T HN 0.271 nan 8.240 nan 0.000 0.435 157 I N 0.689 121.351 120.570 0.154 0.000 2.208 157 I HA -0.225 3.956 4.170 0.018 0.000 0.245 157 I C 2.555 178.691 176.117 0.032 0.000 1.097 157 I CA 1.487 62.848 61.300 0.102 0.000 1.363 157 I CB -0.284 37.756 38.000 0.067 0.000 1.051 157 I HN 0.168 nan 8.210 nan 0.000 0.413 158 K N -0.060 120.306 120.400 -0.057 0.000 2.062 158 K HA -0.188 4.143 4.320 0.018 0.000 0.205 158 K C 2.229 178.703 176.600 -0.210 0.000 1.051 158 K CA 1.111 57.317 56.287 -0.135 0.000 0.941 158 K CB -0.069 32.304 32.500 -0.212 0.000 0.719 158 K HN 0.090 nan 8.250 nan 0.000 0.440 159 Q N -0.863 118.726 119.800 -0.352 0.000 2.137 159 Q HA -0.082 4.269 4.340 0.018 0.000 0.198 159 Q C 0.820 176.471 176.000 -0.581 0.000 0.960 159 Q CA 1.545 56.993 55.803 -0.593 0.000 0.847 159 Q CB 0.147 28.373 28.738 -0.854 0.000 0.915 159 Q HN 0.368 nan 8.270 nan 0.000 0.448 160 W N -1.493 119.813 121.300 0.011 0.000 2.975 160 W HA 0.390 5.056 4.660 0.011 0.000 0.316 160 W C 0.790 177.345 176.519 0.060 0.000 1.131 160 W CA -0.006 57.368 57.345 0.048 0.000 1.624 160 W CB 0.652 30.144 29.460 0.053 0.000 1.038 160 W HN 0.179 nan 8.180 nan 0.000 0.571 161 G N 2.181 111.108 108.800 0.211 0.000 2.295 161 G HA2 -0.291 3.680 3.960 0.018 0.000 0.287 161 G HA3 -0.291 3.680 3.960 0.018 0.000 0.287 161 G C -0.430 174.575 174.900 0.175 0.000 1.055 161 G CA 0.351 45.545 45.100 0.157 0.000 0.922 161 G HN 0.230 nan 8.290 nan 0.000 0.503 162 M N -0.790 118.931 119.600 0.203 0.000 2.465 162 M HA 0.307 4.797 4.480 0.018 0.000 0.284 162 M C -0.647 175.767 176.300 0.189 0.000 1.212 162 M CA -0.928 54.483 55.300 0.184 0.000 0.910 162 M CB 1.909 34.626 32.600 0.195 0.000 1.725 162 M HN 0.060 nan 8.290 nan 0.000 0.477 163 Q N 1.797 121.690 119.800 0.154 0.000 2.314 163 Q HA 0.226 4.576 4.340 0.018 0.000 0.258 163 Q C -1.954 174.171 176.000 0.209 0.000 0.954 163 Q CA -1.531 54.368 55.803 0.161 0.000 0.890 163 Q CB 0.560 29.369 28.738 0.118 0.000 1.210 163 Q HN 0.315 nan 8.270 nan 0.000 0.410 164 P HA -0.165 nan 4.420 nan 0.000 0.221 164 P C 1.112 178.542 177.300 0.216 0.000 1.145 164 P CA 1.394 64.699 63.100 0.342 0.000 0.795 164 P CB 0.242 32.098 31.700 0.260 0.000 0.775 165 S N -1.003 114.779 115.700 0.137 0.000 2.481 165 S HA -0.073 4.408 4.470 0.018 0.000 0.231 165 S C 1.531 176.176 174.600 0.075 0.000 0.996 165 S CA 0.681 58.926 58.200 0.075 0.000 0.942 165 S CB -0.848 62.381 63.200 0.048 0.000 0.768 165 S HN 0.275 nan 8.310 nan 0.000 0.520 166 E N 0.470 120.729 120.200 0.098 0.000 2.474 166 E HA 0.276 4.636 4.350 0.018 0.000 0.194 166 E C -0.175 176.463 176.600 0.064 0.000 1.041 166 E CA -0.011 56.433 56.400 0.073 0.000 0.874 166 E CB 0.092 29.839 29.700 0.078 0.000 0.914 166 E HN 0.533 nan 8.360 nan 0.000 0.498 167 L N 1.987 123.270 121.223 0.100 0.000 2.334 167 L HA 0.419 4.769 4.340 0.018 0.000 0.272 167 L C -2.241 174.668 176.870 0.065 0.000 1.020 167 L CA -2.478 52.398 54.840 0.061 0.000 0.812 167 L CB 1.095 43.201 42.059 0.079 0.000 1.264 167 L HN -0.177 nan 8.230 nan 0.000 0.439 168 P HA 0.129 nan 4.420 nan 0.000 0.278 168 P C -0.045 177.269 177.300 0.023 0.000 1.258 168 P CA -0.492 62.609 63.100 0.001 0.000 0.811 168 P CB 1.166 32.845 31.700 -0.034 0.000 1.063 169 A N 1.346 124.177 122.820 0.018 0.000 2.070 169 A HA -0.136 4.194 4.320 0.018 0.000 0.220 169 A C 2.167 179.760 177.584 0.015 0.000 1.159 169 A CA 1.706 53.759 52.037 0.028 0.000 0.656 169 A CB -1.725 17.262 19.000 -0.023 0.000 0.800 169 A HN 0.559 nan 8.150 nan 0.000 0.453 170 S N 0.046 115.732 115.700 -0.022 0.000 2.420 170 S HA -0.160 4.321 4.470 0.018 0.000 0.237 170 S C 1.623 176.180 174.600 -0.071 0.000 1.023 170 S CA 1.436 59.612 58.200 -0.040 0.000 0.991 170 S CB -0.511 62.655 63.200 -0.057 0.000 0.792 170 S HN 0.638 nan 8.310 nan 0.000 0.488 171 I N 0.162 120.646 120.570 -0.143 0.000 2.493 171 I HA -0.058 4.123 4.170 0.018 0.000 0.254 171 I C 0.490 176.505 176.117 -0.169 0.000 1.160 171 I CA 0.767 61.902 61.300 -0.275 0.000 1.445 171 I CB -0.055 37.568 38.000 -0.629 0.000 1.086 171 I HN 0.200 nan 8.210 nan 0.000 0.433 172 L N 1.680 122.900 121.223 -0.006 0.000 2.435 172 L HA 0.240 4.590 4.340 0.018 0.000 0.253 172 L C 1.108 178.114 176.870 0.227 0.000 1.087 172 L CA -0.019 54.916 54.840 0.158 0.000 0.950 172 L CB 0.332 42.616 42.059 0.374 0.000 1.304 172 L HN -0.114 nan 8.230 nan 0.000 0.453 173 K N 2.056 122.523 120.400 0.112 0.000 2.103 173 K HA 0.099 4.430 4.320 0.018 0.000 0.204 173 K C 0.230 176.909 176.600 0.132 0.000 1.052 173 K CA 0.810 57.163 56.287 0.110 0.000 0.945 173 K CB 0.198 32.719 32.500 0.034 0.000 0.722 173 K HN 0.447 nan 8.250 nan 0.000 0.443 174 R N 0.514 120.989 120.500 -0.040 0.000 2.807 174 R HA 0.258 4.608 4.340 0.018 0.000 0.276 174 R C -0.653 175.129 176.300 -0.864 0.000 0.979 174 R CA -1.164 54.751 56.100 -0.308 0.000 0.928 174 R CB 1.168 31.352 30.300 -0.193 0.000 1.191 174 R HN -0.095 nan 8.270 nan 0.000 0.471 175 L N 4.598 125.070 121.223 -1.253 0.000 2.700 175 L HA 0.033 4.383 4.340 0.018 0.000 0.276 175 L C -1.910 174.642 176.870 -0.531 0.000 1.200 175 L CA -0.461 53.705 54.840 -1.123 0.000 0.951 175 L CB 0.111 41.833 42.059 -0.561 0.000 1.226 175 L HN 0.458 nan 8.230 nan 0.000 0.489 176 P HA 0.183 nan 4.420 nan 0.000 0.214 176 P C -1.232 175.931 177.300 -0.227 0.000 1.826 176 P CA 0.010 62.995 63.100 -0.190 0.000 0.977 176 P CB 0.206 31.932 31.700 0.044 0.000 1.930 177 V N 1.394 121.104 119.914 -0.339 0.000 2.932 177 V HA 0.451 4.582 4.120 0.018 0.000 0.307 177 V C -0.102 175.640 176.094 -0.588 0.000 1.147 177 V CA -0.824 61.165 62.300 -0.519 0.000 0.951 177 V CB 3.307 34.711 31.823 -0.700 0.000 1.031 177 V HN 0.222 nan 8.190 nan 0.000 0.426 178 R N 2.636 122.781 120.500 -0.592 0.000 2.393 178 R HA 0.501 4.851 4.340 0.018 0.000 0.315 178 R C -1.266 174.742 176.300 -0.487 0.000 0.952 178 R CA -0.550 55.295 56.100 -0.425 0.000 0.842 178 R CB 0.982 31.110 30.300 -0.287 0.000 1.163 178 R HN 0.619 nan 8.270 nan 0.000 0.450 179 F N 4.683 124.546 119.950 -0.144 0.000 2.954 179 F HA 0.191 4.729 4.527 0.018 0.000 0.300 179 F C -0.057 175.640 175.800 -0.172 0.000 1.206 179 F CA -0.328 57.582 58.000 -0.151 0.000 1.345 179 F CB -0.175 38.756 39.000 -0.116 0.000 1.206 179 F HN 0.606 nan 8.300 nan 0.000 0.537 180 N N -2.814 115.808 118.700 -0.130 0.000 3.243 180 N HA 0.187 4.938 4.740 0.018 0.000 0.280 180 N C -0.593 174.752 175.510 -0.276 0.000 1.545 180 N CA -0.893 52.058 53.050 -0.166 0.000 0.854 180 N CB 0.459 38.930 38.487 -0.025 0.000 1.612 180 N HN -0.055 nan 8.380 nan 0.000 0.577 181 Y N -0.847 119.461 120.300 0.012 0.000 2.461 181 Y HA 0.281 4.842 4.550 0.018 0.000 0.277 181 Y C -0.367 175.538 175.900 0.008 0.000 1.182 181 Y CA -0.435 57.679 58.100 0.023 0.000 1.276 181 Y CB 0.138 38.617 38.460 0.033 0.000 1.087 181 Y HN 0.361 nan 8.280 nan 0.000 0.519 182 D N 1.502 121.950 120.400 0.080 0.000 2.434 182 D HA -0.046 4.605 4.640 0.018 0.000 0.252 182 D C 0.549 176.845 176.300 -0.006 0.000 1.185 182 D CA 0.569 54.587 54.000 0.029 0.000 0.886 182 D CB 0.650 41.443 40.800 -0.011 0.000 1.148 182 D HN 0.429 nan 8.370 nan 0.000 0.483 183 D N 0.586 120.990 120.400 0.007 0.000 2.535 183 D HA -0.097 4.554 4.640 0.018 0.000 0.229 183 D C -0.184 176.103 176.300 -0.021 0.000 1.238 183 D CA -0.544 53.444 54.000 -0.019 0.000 0.824 183 D CB -0.328 40.477 40.800 0.008 0.000 1.045 183 D HN 0.242 nan 8.370 nan 0.000 0.500 184 N N 0.899 119.589 118.700 -0.016 0.000 2.411 184 N HA -0.170 4.580 4.740 0.018 0.000 0.261 184 N C 0.384 175.859 175.510 -0.059 0.000 1.248 184 N CA -0.202 52.851 53.050 0.005 0.000 0.885 184 N CB 1.024 39.526 38.487 0.025 0.000 1.062 184 N HN 0.105 nan 8.380 nan 0.000 0.471 185 Y N 2.348 122.536 120.300 -0.186 0.000 2.263 185 Y HA 0.129 4.689 4.550 0.017 0.000 0.292 185 Y C 0.052 175.634 175.900 -0.531 0.000 1.130 185 Y CA 1.011 58.846 58.100 -0.441 0.000 1.179 185 Y CB 0.246 38.304 38.460 -0.670 0.000 0.998 185 Y HN 0.498 nan 8.280 nan 0.000 0.532 186 F N 0.029 120.051 119.950 0.120 0.000 2.469 186 F HA 0.291 4.828 4.527 0.017 0.000 0.332 186 F C 0.851 176.657 175.800 0.009 0.000 1.103 186 F CA -0.935 57.112 58.000 0.078 0.000 0.979 186 F CB 1.019 40.115 39.000 0.160 0.000 1.137 186 F HN -0.170 nan 8.300 nan 0.000 0.463 187 N N 0.364 119.095 118.700 0.053 0.000 2.336 187 N HA -0.030 4.721 4.740 0.018 0.000 0.189 187 N C 0.185 175.629 175.510 -0.111 0.000 1.113 187 N CA 0.134 53.136 53.050 -0.081 0.000 0.858 187 N CB -0.137 38.252 38.487 -0.163 0.000 0.970 187 N HN 0.562 nan 8.380 nan 0.000 0.471 188 H N 1.135 120.216 119.070 0.019 0.000 2.948 188 H HA -0.031 4.535 4.556 0.017 0.000 0.351 188 H C 1.284 176.554 175.328 -0.096 0.000 1.079 188 H CA 0.570 56.609 56.048 -0.016 0.000 1.407 188 H CB 1.729 31.508 29.762 0.029 0.000 1.373 188 H HN 0.083 nan 8.280 nan 0.000 0.605 189 K N 2.487 122.826 120.400 -0.102 0.000 2.057 189 K HA -0.052 4.279 4.320 0.018 0.000 0.206 189 K C -0.224 175.986 176.600 -0.649 0.000 1.050 189 K CA 1.028 57.047 56.287 -0.447 0.000 0.935 189 K CB 0.259 32.329 32.500 -0.717 0.000 0.715 189 K HN 0.304 nan 8.250 nan 0.000 0.439 190 F N 1.303 121.106 119.950 -0.244 0.000 2.426 190 F HA 0.366 4.903 4.527 0.017 0.000 0.348 190 F C -0.578 175.013 175.800 -0.349 0.000 1.124 190 F CA -0.797 56.812 58.000 -0.650 0.000 1.008 190 F CB 1.899 40.169 39.000 -1.217 0.000 1.139 190 F HN -0.097 nan 8.300 nan 0.000 0.452 191 Q N 2.424 122.183 119.800 -0.069 0.000 2.269 191 Q HA 0.673 5.024 4.340 0.018 0.000 0.263 191 Q C -0.385 175.876 176.000 0.435 0.000 0.983 191 Q CA -0.781 55.174 55.803 0.254 0.000 0.777 191 Q CB 2.793 31.688 28.738 0.262 0.000 1.273 191 Q HN 0.932 nan 8.270 nan 0.000 0.440 192 G N 1.201 110.393 108.800 0.653 0.000 2.663 192 G HA2 0.757 4.727 3.960 0.018 0.000 0.299 192 G HA3 0.757 4.727 3.960 0.018 0.000 0.299 192 G C -1.921 173.294 174.900 0.526 0.000 1.372 192 G CA -0.584 44.899 45.100 0.639 0.000 0.781 192 G HN 0.373 nan 8.290 nan 0.000 0.491 193 M N 1.157 120.960 119.600 0.338 0.000 2.277 193 M HA 0.506 4.997 4.480 0.018 0.000 0.282 193 M C -2.696 173.592 176.300 -0.021 0.000 1.074 193 M CA -2.070 53.351 55.300 0.202 0.000 0.954 193 M CB 2.880 35.697 32.600 0.361 0.000 1.672 193 M HN 0.258 nan 8.290 nan 0.000 0.471 194 P HA 0.077 nan 4.420 nan 0.000 0.271 194 P C -0.381 176.845 177.300 -0.123 0.000 1.226 194 P CA 0.140 63.068 63.100 -0.287 0.000 0.765 194 P CB 0.745 32.158 31.700 -0.479 0.000 0.835 195 K N 2.698 122.975 120.400 -0.204 0.000 2.113 195 K HA -0.149 4.181 4.320 0.018 0.000 0.208 195 K C 0.559 177.265 176.600 0.177 0.000 1.047 195 K CA 1.694 57.884 56.287 -0.161 0.000 0.928 195 K CB -0.142 32.149 32.500 -0.348 0.000 0.716 195 K HN 0.422 nan 8.250 nan 0.000 0.446 196 C N 0.544 119.861 119.300 0.029 0.000 3.000 196 C HA 0.439 4.909 4.460 0.018 0.000 0.286 196 C C 0.341 175.322 174.990 -0.015 0.000 1.343 196 C CA -0.145 58.895 59.018 0.037 0.000 1.742 196 C CB -0.624 27.112 27.740 -0.006 0.000 2.200 196 C HN 0.772 nan 8.230 nan 0.000 0.621 197 G N -0.262 108.499 108.800 -0.065 0.000 2.699 197 G HA2 -0.194 3.776 3.960 0.018 0.000 0.686 197 G HA3 -0.194 3.776 3.960 0.018 0.000 0.686 197 G C -0.206 174.549 174.900 -0.241 0.000 1.301 197 G CA -0.443 44.565 45.100 -0.153 0.000 0.816 197 G HN 0.238 nan 8.290 nan 0.000 0.595 198 Y N 0.301 120.561 120.300 -0.066 0.000 2.224 198 Y HA -0.083 4.478 4.550 0.018 0.000 0.289 198 Y C 3.348 179.177 175.900 -0.120 0.000 1.146 198 Y CA 2.259 60.318 58.100 -0.067 0.000 1.182 198 Y CB -0.408 38.009 38.460 -0.072 0.000 0.983 198 Y HN 0.635 nan 8.280 nan 0.000 0.524 199 T N -0.410 114.149 114.554 0.008 0.000 2.708 199 T HA -0.195 4.166 4.350 0.018 0.000 0.266 199 T C 1.840 176.528 174.700 -0.020 0.000 1.037 199 T CA 1.402 63.497 62.100 -0.009 0.000 1.146 199 T CB -0.209 68.632 68.868 -0.045 0.000 0.865 199 T HN 0.246 nan 8.240 nan 0.000 0.435 200 Q N 0.500 120.278 119.800 -0.037 0.000 2.084 200 Q HA 0.027 4.377 4.340 0.018 0.000 0.202 200 Q C 2.268 178.248 176.000 -0.034 0.000 0.978 200 Q CA 1.069 56.853 55.803 -0.032 0.000 0.844 200 Q CB -0.609 28.106 28.738 -0.038 0.000 0.898 200 Q HN 0.511 nan 8.270 nan 0.000 0.426 201 M N -0.107 119.468 119.600 -0.043 0.000 2.082 201 M HA -0.190 4.300 4.480 0.018 0.000 0.258 201 M C 1.896 178.175 176.300 -0.035 0.000 1.069 201 M CA 1.580 56.870 55.300 -0.017 0.000 1.102 201 M CB -0.112 32.493 32.600 0.009 0.000 1.336 201 M HN 0.146 nan 8.290 nan 0.000 0.404 202 I N -0.484 120.031 120.570 -0.091 0.000 2.546 202 I HA -0.264 3.916 4.170 0.018 0.000 0.255 202 I C 2.429 178.480 176.117 -0.110 0.000 1.163 202 I CA 0.829 62.027 61.300 -0.170 0.000 1.457 202 I CB -0.500 37.313 38.000 -0.312 0.000 1.092 202 I HN 0.364 nan 8.210 nan 0.000 0.434 203 K N 0.731 121.095 120.400 -0.060 0.000 2.097 203 K HA -0.203 4.127 4.320 0.018 0.000 0.206 203 K C 2.364 178.951 176.600 -0.022 0.000 1.049 203 K CA 1.716 57.986 56.287 -0.028 0.000 0.933 203 K CB -0.037 32.459 32.500 -0.006 0.000 0.717 203 K HN 0.187 nan 8.250 nan 0.000 0.442 204 S N 0.867 116.558 115.700 -0.016 0.000 2.355 204 S HA -0.109 4.372 4.470 0.018 0.000 0.222 204 S C 1.991 176.584 174.600 -0.012 0.000 1.031 204 S CA 1.052 59.275 58.200 0.039 0.000 0.993 204 S CB -0.272 62.996 63.200 0.114 0.000 0.859 204 S HN 0.345 nan 8.310 nan 0.000 0.453 205 I N 1.195 121.620 120.570 -0.241 0.000 2.264 205 I HA -0.172 4.009 4.170 0.018 0.000 0.248 205 I C 1.870 177.907 176.117 -0.133 0.000 1.111 205 I CA 1.208 62.250 61.300 -0.431 0.000 1.382 205 I CB -0.281 37.501 38.000 -0.365 0.000 1.060 205 I HN 0.321 nan 8.210 nan 0.000 0.418 206 L N 0.086 121.268 121.223 -0.069 0.000 2.554 206 L HA -0.013 4.337 4.340 0.018 0.000 0.226 206 L C 0.850 177.745 176.870 0.042 0.000 1.137 206 L CA 0.028 54.861 54.840 -0.012 0.000 0.863 206 L CB -0.558 41.489 42.059 -0.020 0.000 0.985 206 L HN 0.182 nan 8.230 nan 0.000 0.451 207 N N 1.154 119.882 118.700 0.047 0.000 2.819 207 N HA -0.021 4.730 4.740 0.018 0.000 0.284 207 N C -0.863 174.717 175.510 0.117 0.000 1.196 207 N CA 0.414 53.501 53.050 0.062 0.000 1.114 207 N CB -0.327 38.185 38.487 0.041 0.000 1.437 207 N HN 0.141 nan 8.380 nan 0.000 0.518 208 H N 0.765 119.845 119.070 0.015 0.000 2.974 208 H HA 0.123 4.689 4.556 0.018 0.000 0.366 208 H C 0.253 175.595 175.328 0.022 0.000 1.155 208 H CA -0.339 55.721 56.048 0.021 0.000 1.186 208 H CB 1.491 31.270 29.762 0.028 0.000 1.799 208 H HN 0.318 nan 8.280 nan 0.000 0.541 209 E N 1.984 122.073 120.200 -0.186 0.000 2.171 209 E HA -0.176 4.185 4.350 0.018 0.000 0.197 209 E C 0.943 177.629 176.600 0.143 0.000 0.997 209 E CA 1.355 57.733 56.400 -0.036 0.000 0.810 209 E CB 0.187 29.813 29.700 -0.123 0.000 0.738 209 E HN 0.410 nan 8.360 nan 0.000 0.467 210 N N -0.051 118.896 118.700 0.412 0.000 2.461 210 N HA 0.096 4.846 4.740 0.018 0.000 0.188 210 N C -0.379 175.244 175.510 0.188 0.000 1.134 210 N CA 0.350 53.566 53.050 0.276 0.000 0.878 210 N CB 0.339 38.978 38.487 0.253 0.000 0.972 210 N HN 0.195 nan 8.380 nan 0.000 0.456 211 I N 0.786 121.470 120.570 0.188 0.000 2.339 211 I HA 0.191 4.372 4.170 0.018 0.000 0.290 211 I C 0.094 176.280 176.117 0.115 0.000 0.994 211 I CA -0.909 60.469 61.300 0.131 0.000 1.191 211 I CB 1.451 39.513 38.000 0.104 0.000 1.343 211 I HN -0.253 nan 8.210 nan 0.000 0.458 212 K N 6.248 126.727 120.400 0.131 0.000 2.307 212 K HA 0.541 4.872 4.320 0.018 0.000 0.263 212 K C -1.394 175.316 176.600 0.184 0.000 0.973 212 K CA -0.434 55.931 56.287 0.130 0.000 0.846 212 K CB 1.475 34.026 32.500 0.086 0.000 1.100 212 K HN 0.377 nan 8.250 nan 0.000 0.438 213 V N 4.399 124.383 119.914 0.116 0.000 2.394 213 V HA 0.333 4.463 4.120 0.018 0.000 0.282 213 V C -0.723 175.424 176.094 0.088 0.000 1.031 213 V CA -0.643 61.706 62.300 0.080 0.000 0.881 213 V CB 1.460 33.301 31.823 0.030 0.000 0.982 213 V HN 0.816 nan 8.190 nan 0.000 0.451 214 D N 5.150 125.595 120.400 0.076 0.000 2.481 214 D HA 0.520 5.171 4.640 0.018 0.000 0.246 214 D C -0.326 175.972 176.300 -0.003 0.000 1.109 214 D CA -0.183 53.858 54.000 0.068 0.000 0.845 214 D CB 2.266 43.159 40.800 0.156 0.000 1.160 214 D HN 0.296 nan 8.370 nan 0.000 0.534 215 L N 1.134 122.350 121.223 -0.013 0.000 2.448 215 L HA 0.288 4.638 4.340 0.018 0.000 0.258 215 L C 1.197 178.039 176.870 -0.047 0.000 1.104 215 L CA -0.671 54.138 54.840 -0.052 0.000 0.800 215 L CB 0.496 42.521 42.059 -0.057 0.000 1.241 215 L HN 0.362 nan 8.230 nan 0.000 0.472 216 Q N -0.254 119.501 119.800 -0.075 0.000 2.461 216 Q HA -0.256 4.095 4.340 0.018 0.000 0.273 216 Q C -0.139 175.836 176.000 -0.041 0.000 1.163 216 Q CA 0.772 56.539 55.803 -0.060 0.000 0.929 216 Q CB -1.194 27.522 28.738 -0.037 0.000 1.334 216 Q HN 0.447 nan 8.270 nan 0.000 0.499 217 R N 0.881 121.353 120.500 -0.046 0.000 2.388 217 R HA 0.326 4.676 4.340 0.018 0.000 0.314 217 R C -0.799 175.485 176.300 -0.026 0.000 0.959 217 R CA -0.352 55.733 56.100 -0.025 0.000 0.851 217 R CB 1.078 31.373 30.300 -0.008 0.000 1.168 217 R HN 0.081 nan 8.270 nan 0.000 0.472 218 E N 3.357 123.549 120.200 -0.013 0.000 2.354 218 E HA 0.014 4.374 4.350 0.018 0.000 0.269 218 E C -0.625 176.007 176.600 0.054 0.000 1.036 218 E CA -0.402 56.005 56.400 0.012 0.000 0.876 218 E CB 0.651 30.350 29.700 -0.001 0.000 1.009 218 E HN 0.387 nan 8.360 nan 0.000 0.416 219 F N 3.664 123.582 119.950 -0.053 0.000 2.607 219 F HA 0.119 4.656 4.527 0.017 0.000 0.374 219 F C -0.432 175.349 175.800 -0.032 0.000 1.104 219 F CA 0.242 58.226 58.000 -0.026 0.000 1.296 219 F CB 0.261 39.295 39.000 0.057 0.000 1.085 219 F HN 0.258 nan 8.300 nan 0.000 0.584 220 I N 7.036 127.115 120.570 -0.818 0.000 2.436 220 I HA 0.137 4.318 4.170 0.018 0.000 0.289 220 I C 0.709 176.088 176.117 -1.230 0.000 1.010 220 I CA -0.864 59.959 61.300 -0.795 0.000 1.098 220 I CB 1.886 39.671 38.000 -0.359 0.000 1.266 220 I HN 0.535 nan 8.210 nan 0.000 0.434 221 V N 3.463 122.748 119.914 -1.049 0.000 2.453 221 V HA -0.228 3.903 4.120 0.018 0.000 0.252 221 V C 2.077 177.928 176.094 -0.404 0.000 1.068 221 V CA 1.675 63.533 62.300 -0.736 0.000 1.070 221 V CB -0.860 30.689 31.823 -0.457 0.000 0.664 221 V HN 0.789 nan 8.190 nan 0.000 0.461 222 E N 0.490 120.484 120.200 -0.343 0.000 2.110 222 E HA -0.241 4.120 4.350 0.018 0.000 0.193 222 E C 2.207 178.648 176.600 -0.265 0.000 0.988 222 E CA 1.425 57.686 56.400 -0.232 0.000 0.804 222 E CB -0.260 29.337 29.700 -0.173 0.000 0.745 222 E HN 0.752 nan 8.360 nan 0.000 0.458 223 E N 0.695 120.753 120.200 -0.237 0.000 2.171 223 E HA -0.204 4.157 4.350 0.018 0.000 0.197 223 E C 2.078 178.646 176.600 -0.052 0.000 0.997 223 E CA 0.447 56.767 56.400 -0.133 0.000 0.810 223 E CB -0.149 29.629 29.700 0.130 0.000 0.738 223 E HN 0.142 nan 8.360 nan 0.000 0.467 224 R N 0.125 120.633 120.500 0.014 0.000 2.153 224 R HA -0.186 4.165 4.340 0.018 0.000 0.252 224 R C 2.541 178.877 176.300 0.060 0.000 1.158 224 R CA 1.995 58.158 56.100 0.105 0.000 0.975 224 R CB -0.791 29.548 30.300 0.065 0.000 0.871 224 R HN 0.369 nan 8.270 nan 0.000 0.450 225 T N -3.506 110.980 114.554 -0.113 0.000 3.072 225 T HA -0.069 4.292 4.350 0.018 0.000 0.266 225 T C 1.170 175.828 174.700 -0.070 0.000 1.127 225 T CA 0.978 63.014 62.100 -0.107 0.000 1.107 225 T CB -0.333 68.452 68.868 -0.138 0.000 0.910 225 T HN 0.509 nan 8.240 nan 0.000 0.513 226 H N -0.491 118.579 119.070 -0.000 0.000 2.547 226 H HA 0.308 4.874 4.556 0.018 0.000 0.266 226 H C -0.533 174.505 175.328 -0.483 0.000 0.988 226 H CA -0.178 55.716 56.048 -0.257 0.000 1.147 226 H CB -0.046 29.477 29.762 -0.399 0.000 1.365 226 H HN 0.413 nan 8.280 nan 0.000 0.589 227 Y N -0.644 119.721 120.300 0.107 0.000 2.545 227 Y HA 0.128 4.689 4.550 0.018 0.000 0.348 227 Y C 0.624 176.555 175.900 0.051 0.000 1.002 227 Y CA -1.289 56.862 58.100 0.085 0.000 1.039 227 Y CB 1.477 39.979 38.460 0.071 0.000 1.271 227 Y HN -0.057 nan 8.280 nan 0.000 0.467 228 D N -0.163 120.376 120.400 0.232 0.000 2.224 228 D HA -0.085 4.566 4.640 0.018 0.000 0.205 228 D C -0.057 176.351 176.300 0.180 0.000 0.965 228 D CA 1.783 55.890 54.000 0.178 0.000 0.852 228 D CB 0.257 41.170 40.800 0.187 0.000 0.947 228 D HN 0.562 nan 8.370 nan 0.000 0.494 229 H N -1.684 117.367 119.070 -0.032 0.000 3.094 229 H HA 0.328 4.895 4.556 0.018 0.000 0.346 229 H C -1.697 173.382 175.328 -0.414 0.000 1.238 229 H CA -0.589 55.285 56.048 -0.290 0.000 1.209 229 H CB 1.416 30.866 29.762 -0.520 0.000 1.911 229 H HN -0.348 nan 8.280 nan 0.000 0.540 230 V N 4.384 123.779 119.914 -0.866 0.000 2.459 230 V HA 0.374 4.504 4.120 0.018 0.000 0.295 230 V C -0.710 174.842 176.094 -0.904 0.000 1.029 230 V CA -0.549 61.337 62.300 -0.690 0.000 0.874 230 V CB 1.145 32.662 31.823 -0.509 0.000 0.985 230 V HN 0.551 nan 8.190 nan 0.000 0.438 231 F N 4.215 123.972 119.950 -0.321 0.000 2.388 231 F HA 0.485 5.022 4.527 0.017 0.000 0.358 231 F C -0.416 175.223 175.800 -0.269 0.000 1.122 231 F CA -0.451 57.383 58.000 -0.276 0.000 1.056 231 F CB 1.061 39.938 39.000 -0.205 0.000 1.155 231 F HN 0.465 nan 8.300 nan 0.000 0.461 232 Y N 2.520 122.632 120.300 -0.314 0.000 2.345 232 Y HA 0.302 4.862 4.550 0.017 0.000 0.331 232 Y C 0.657 176.495 175.900 -0.105 0.000 0.959 232 Y CA -0.633 57.274 58.100 -0.322 0.000 1.204 232 Y CB 1.561 39.687 38.460 -0.556 0.000 1.135 232 Y HN 0.595 nan 8.280 nan 0.000 0.477 233 S N 2.435 117.941 115.700 -0.323 0.000 2.568 233 S HA 0.378 4.859 4.470 0.018 0.000 0.232 233 S C 0.635 175.068 174.600 -0.278 0.000 0.975 233 S CA -0.068 58.025 58.200 -0.178 0.000 0.949 233 S CB -0.122 62.992 63.200 -0.143 0.000 0.829 233 S HN 0.773 nan 8.310 nan 0.000 0.479 234 G N 1.920 110.329 108.800 -0.651 0.000 2.562 234 G HA2 0.549 4.520 3.960 0.018 0.000 0.275 234 G HA3 0.549 4.520 3.960 0.018 0.000 0.275 234 G C -3.091 171.841 174.900 0.053 0.000 1.196 234 G CA -2.032 42.796 45.100 -0.453 0.000 0.908 234 G HN 0.189 nan 8.290 nan 0.000 0.524 235 P HA -0.001 nan 4.420 nan 0.000 0.261 235 P C 0.934 178.322 177.300 0.146 0.000 1.183 235 P CA -0.380 62.792 63.100 0.119 0.000 0.761 235 P CB 0.941 32.686 31.700 0.075 0.000 0.785 236 L N 4.783 126.039 121.223 0.056 0.000 2.046 236 L HA -0.192 4.159 4.340 0.018 0.000 0.208 236 L C 1.669 178.386 176.870 -0.255 0.000 1.077 236 L CA 2.157 56.914 54.840 -0.138 0.000 0.747 236 L CB -0.965 40.978 42.059 -0.192 0.000 0.896 236 L HN 0.333 nan 8.230 nan 0.000 0.432 237 D N -0.494 119.634 120.400 -0.453 0.000 2.178 237 D HA -0.152 4.499 4.640 0.018 0.000 0.202 237 D C 1.926 177.889 176.300 -0.562 0.000 0.974 237 D CA 1.275 54.779 54.000 -0.826 0.000 0.841 237 D CB -0.538 39.911 40.800 -0.584 0.000 0.953 237 D HN 0.411 nan 8.370 nan 0.000 0.478 238 A N 0.261 122.758 122.820 -0.538 0.000 1.897 238 A HA -0.012 4.319 4.320 0.018 0.000 0.215 238 A C 2.083 179.469 177.584 -0.330 0.000 1.181 238 A CA 0.939 52.519 52.037 -0.762 0.000 0.620 238 A CB -1.312 17.485 19.000 -0.338 0.000 0.821 238 A HN 0.239 nan 8.150 nan 0.000 0.443 239 F N -0.419 119.358 119.950 -0.288 0.000 2.147 239 F HA -0.261 4.277 4.527 0.017 0.000 0.301 239 F C 1.420 176.901 175.800 -0.532 0.000 1.084 239 F CA 1.753 59.503 58.000 -0.417 0.000 1.268 239 F CB -0.174 38.424 39.000 -0.671 0.000 1.009 239 F HN 0.337 nan 8.300 nan 0.000 0.486 240 Y N 0.020 120.338 120.300 0.030 0.000 2.583 240 Y HA 0.316 4.876 4.550 0.017 0.000 0.294 240 Y C 1.486 177.344 175.900 -0.071 0.000 1.170 240 Y CA 0.038 58.158 58.100 0.034 0.000 1.265 240 Y CB 0.097 38.714 38.460 0.261 0.000 1.119 240 Y HN 0.142 nan 8.280 nan 0.000 0.522 241 G N -0.222 108.494 108.800 -0.140 0.000 2.225 241 G HA2 -0.396 3.575 3.960 0.018 0.000 0.267 241 G HA3 -0.396 3.575 3.960 0.018 0.000 0.267 241 G C -0.133 174.769 174.900 0.003 0.000 1.024 241 G CA 0.216 45.232 45.100 -0.139 0.000 0.784 241 G HN 0.581 nan 8.290 nan 0.000 0.507 242 Y N -2.220 118.173 120.300 0.156 0.000 3.001 242 Y HA -0.321 4.241 4.550 0.020 0.000 0.207 242 Y C 1.870 177.881 175.900 0.184 0.000 1.231 242 Y CA 1.736 59.967 58.100 0.218 0.000 1.024 242 Y CB -2.288 36.254 38.460 0.137 0.000 1.267 242 Y HN 0.814 nan 8.280 nan 0.000 0.501 243 Q N -1.554 118.372 119.800 0.210 0.000 2.378 243 Q HA -0.067 4.283 4.340 0.018 0.000 0.205 243 Q C 0.954 176.866 176.000 -0.148 0.000 0.954 243 Q CA 1.563 57.336 55.803 -0.050 0.000 0.901 243 Q CB -0.172 28.422 28.738 -0.240 0.000 0.981 243 Q HN 0.813 nan 8.270 nan 0.000 0.483 244 Y N 0.377 120.733 120.300 0.093 0.000 2.442 244 Y HA 0.402 4.962 4.550 0.017 0.000 0.250 244 Y C 0.888 176.835 175.900 0.077 0.000 1.113 244 Y CA -0.105 57.957 58.100 -0.063 0.000 1.273 244 Y CB 1.539 39.726 38.460 -0.455 0.000 1.138 244 Y HN 0.294 nan 8.280 nan 0.000 0.522 245 G N 0.959 109.977 108.800 0.363 0.000 2.406 245 G HA2 -0.068 3.903 3.960 0.018 0.000 0.680 245 G HA3 -0.068 3.903 3.960 0.018 0.000 0.680 245 G C -1.306 173.819 174.900 0.375 0.000 1.338 245 G CA -1.283 43.993 45.100 0.294 0.000 0.941 245 G HN 0.054 nan 8.290 nan 0.000 0.633 246 R N -0.255 120.365 120.500 0.201 0.000 2.340 246 R HA 0.427 4.778 4.340 0.018 0.000 0.300 246 R C 0.759 177.156 176.300 0.163 0.000 1.069 246 R CA -0.487 55.701 56.100 0.146 0.000 0.984 246 R CB 0.624 30.891 30.300 -0.054 0.000 1.003 246 R HN 0.462 nan 8.270 nan 0.000 0.459 247 L N 2.015 123.323 121.223 0.142 0.000 2.453 247 L HA 0.079 4.430 4.340 0.018 0.000 0.272 247 L C 1.240 178.215 176.870 0.175 0.000 1.182 247 L CA -0.044 54.789 54.840 -0.012 0.000 0.858 247 L CB 0.483 42.294 42.059 -0.412 0.000 1.120 247 L HN 0.744 nan 8.230 nan 0.000 0.474 248 G N 3.014 111.917 108.800 0.172 0.000 2.299 248 G HA2 0.167 4.138 3.960 0.018 0.000 0.256 248 G HA3 0.167 4.138 3.960 0.018 0.000 0.256 248 G C -1.064 173.991 174.900 0.259 0.000 1.259 248 G CA 0.107 45.354 45.100 0.245 0.000 0.943 248 G HN 0.440 nan 8.290 nan 0.000 0.479 249 Y N 0.932 121.415 120.300 0.305 0.000 2.553 249 Y HA 0.468 5.028 4.550 0.016 0.000 0.347 249 Y C 0.524 176.606 175.900 0.304 0.000 1.019 249 Y CA -1.104 57.200 58.100 0.339 0.000 1.032 249 Y CB 2.055 40.691 38.460 0.293 0.000 1.284 249 Y HN 0.343 nan 8.280 nan 0.000 0.466 250 R N 1.341 122.169 120.500 0.548 0.000 2.349 250 R HA 0.355 4.706 4.340 0.018 0.000 0.299 250 R C -0.333 176.181 176.300 0.356 0.000 1.027 250 R CA -0.408 55.924 56.100 0.387 0.000 0.958 250 R CB 1.837 32.343 30.300 0.343 0.000 1.047 250 R HN 0.650 nan 8.270 nan 0.000 0.468 251 T N 2.266 116.957 114.554 0.228 0.000 2.927 251 T HA 0.584 4.945 4.350 0.018 0.000 0.281 251 T C -0.322 174.315 174.700 -0.105 0.000 0.998 251 T CA -0.570 61.653 62.100 0.205 0.000 1.019 251 T CB 0.681 69.665 68.868 0.193 0.000 1.061 251 T HN 0.287 nan 8.240 nan 0.000 0.518 252 L N 3.112 124.046 121.223 -0.482 0.000 2.362 252 L HA 0.500 4.851 4.340 0.018 0.000 0.275 252 L C -0.637 175.803 176.870 -0.716 0.000 0.998 252 L CA -1.055 53.297 54.840 -0.813 0.000 0.820 252 L CB 1.943 43.133 42.059 -1.448 0.000 1.270 252 L HN 0.588 nan 8.230 nan 0.000 0.415 253 D N 3.146 123.249 120.400 -0.496 0.000 2.198 253 D HA 0.403 5.054 4.640 0.018 0.000 0.245 253 D C -0.849 175.175 176.300 -0.460 0.000 1.079 253 D CA 0.055 53.844 54.000 -0.352 0.000 0.854 253 D CB 1.770 42.487 40.800 -0.138 0.000 1.148 253 D HN 0.117 nan 8.370 nan 0.000 0.456 254 F N 1.469 121.358 119.950 -0.102 0.000 2.402 254 F HA 0.205 4.745 4.527 0.021 0.000 0.355 254 F C 1.030 176.718 175.800 -0.186 0.000 1.123 254 F CA -0.929 56.919 58.000 -0.253 0.000 1.021 254 F CB 1.486 39.994 39.000 -0.820 0.000 1.160 254 F HN -0.148 nan 8.300 nan 0.000 0.451 255 K N 5.387 125.905 120.400 0.198 0.000 2.267 255 K HA 0.169 4.500 4.320 0.018 0.000 0.282 255 K C -0.415 176.379 176.600 0.324 0.000 1.078 255 K CA -0.355 56.061 56.287 0.216 0.000 0.903 255 K CB 0.754 33.415 32.500 0.268 0.000 1.111 255 K HN 0.677 nan 8.250 nan 0.000 0.475 256 K N 5.058 125.614 120.400 0.260 0.000 2.276 256 K HA 0.182 4.513 4.320 0.018 0.000 0.283 256 K C -0.841 175.961 176.600 0.336 0.000 1.044 256 K CA -0.299 56.186 56.287 0.330 0.000 0.944 256 K CB 0.343 32.998 32.500 0.257 0.000 1.012 256 K HN 0.468 nan 8.250 nan 0.000 0.472 257 F N -0.794 119.205 119.950 0.081 0.000 2.645 257 F HA 0.427 4.965 4.527 0.018 0.000 0.310 257 F C -1.102 174.705 175.800 0.011 0.000 1.102 257 F CA -1.010 57.000 58.000 0.018 0.000 0.952 257 F CB 1.669 40.648 39.000 -0.035 0.000 1.326 257 F HN 0.162 nan 8.300 nan 0.000 0.456 258 T N 1.908 116.538 114.554 0.127 0.000 2.797 258 T HA 0.385 4.746 4.350 0.018 0.000 0.279 258 T C -1.923 172.904 174.700 0.212 0.000 0.991 258 T CA -0.391 61.740 62.100 0.052 0.000 0.979 258 T CB 0.880 69.765 68.868 0.029 0.000 0.943 258 T HN 0.607 nan 8.240 nan 0.000 0.444 259 Y N 2.370 122.691 120.300 0.036 0.000 2.429 259 Y HA 0.524 5.085 4.550 0.018 0.000 0.342 259 Y C -0.071 175.879 175.900 0.083 0.000 1.004 259 Y CA -1.217 56.961 58.100 0.129 0.000 1.075 259 Y CB 1.717 40.315 38.460 0.229 0.000 1.214 259 Y HN 0.426 nan 8.280 nan 0.000 0.455 260 Q N 3.761 123.322 119.800 -0.398 0.000 2.361 260 Q HA 0.539 4.890 4.340 0.018 0.000 0.250 260 Q C 0.215 176.046 176.000 -0.281 0.000 1.023 260 Q CA 0.867 56.511 55.803 -0.264 0.000 0.915 260 Q CB 0.249 28.852 28.738 -0.225 0.000 1.238 260 Q HN 1.010 nan 8.270 nan 0.000 0.451 261 G N 3.459 112.246 108.800 -0.021 0.000 2.545 261 G HA2 -0.188 3.783 3.960 0.018 0.000 0.211 261 G HA3 -0.188 3.783 3.960 0.018 0.000 0.211 261 G C -1.355 173.718 174.900 0.287 0.000 1.167 261 G CA -0.294 44.865 45.100 0.099 0.000 1.151 261 G HN 0.645 nan 8.290 nan 0.000 0.581 262 D N -1.014 119.614 120.400 0.379 0.000 2.469 262 D HA 0.600 5.251 4.640 0.018 0.000 0.251 262 D C 0.456 176.960 176.300 0.340 0.000 1.173 262 D CA -0.602 53.614 54.000 0.359 0.000 0.882 262 D CB 1.034 41.982 40.800 0.247 0.000 1.129 262 D HN 0.432 nan 8.370 nan 0.000 0.549 263 Y N 3.665 124.028 120.300 0.106 0.000 2.220 263 Y HA -0.100 4.460 4.550 0.017 0.000 0.291 263 Y C 1.738 177.537 175.900 -0.169 0.000 1.129 263 Y CA 2.242 60.149 58.100 -0.322 0.000 1.161 263 Y CB 0.500 38.779 38.460 -0.301 0.000 0.997 263 Y HN 0.606 nan 8.280 nan 0.000 0.522 264 Q N -2.694 117.070 119.800 -0.061 0.000 2.143 264 Q HA 0.297 4.647 4.340 0.018 0.000 0.242 264 Q C 1.297 177.192 176.000 -0.174 0.000 0.790 264 Q CA 0.500 56.209 55.803 -0.156 0.000 0.954 264 Q CB 0.728 29.447 28.738 -0.032 0.000 1.155 264 Q HN 0.301 nan 8.270 nan 0.000 0.474 265 G N 1.400 110.100 108.800 -0.168 0.000 2.155 265 G HA2 -0.338 3.633 3.960 0.018 0.000 0.257 265 G HA3 -0.338 3.633 3.960 0.018 0.000 0.257 265 G C 0.153 174.541 174.900 -0.854 0.000 0.983 265 G CA 0.384 45.289 45.100 -0.326 0.000 0.676 265 G HN 0.937 nan 8.290 nan 0.000 0.528 266 C N -3.850 114.839 119.300 -1.018 0.000 3.311 266 C HA 0.892 5.362 4.460 0.018 0.000 0.325 266 C C 1.682 176.262 174.990 -0.684 0.000 1.352 266 C CA -0.200 58.272 59.018 -0.909 0.000 1.308 266 C CB 1.312 28.808 27.740 -0.407 0.000 1.619 266 C HN 1.550 nan 8.230 nan 0.000 0.469 267 A N 0.794 123.350 122.820 -0.440 0.000 1.902 267 A HA 0.347 4.677 4.320 0.018 0.000 0.217 267 A C 0.741 178.135 177.584 -0.318 0.000 1.181 267 A CA 1.998 53.746 52.037 -0.481 0.000 0.623 267 A CB -0.438 18.090 19.000 -0.786 0.000 0.818 267 A HN 1.490 nan 8.150 nan 0.000 0.443 268 V N -0.656 119.163 119.914 -0.160 0.000 2.612 268 V HA 0.507 4.637 4.120 0.018 0.000 0.301 268 V C -0.881 175.179 176.094 -0.056 0.000 1.059 268 V CA -0.329 61.948 62.300 -0.038 0.000 0.886 268 V CB 1.479 33.337 31.823 0.059 0.000 1.007 268 V HN 0.483 nan 8.190 nan 0.000 0.426 269 M N 4.903 124.494 119.600 -0.015 0.000 2.134 269 M HA 0.621 5.111 4.480 0.018 0.000 0.310 269 M C -0.796 175.471 176.300 -0.055 0.000 0.966 269 M CA -0.215 55.034 55.300 -0.085 0.000 0.922 269 M CB 1.276 33.824 32.600 -0.086 0.000 1.537 269 M HN 0.567 nan 8.290 nan 0.000 0.424 270 N N 3.546 122.176 118.700 -0.116 0.000 2.529 270 N HA 0.284 5.035 4.740 0.018 0.000 0.278 270 N C -1.750 173.640 175.510 -0.200 0.000 1.146 270 N CA 0.228 53.275 53.050 -0.005 0.000 0.980 270 N CB 0.447 38.907 38.487 -0.046 0.000 1.124 270 N HN 0.565 nan 8.380 nan 0.000 0.458 271 Y N 0.333 120.755 120.300 0.203 0.000 2.464 271 Y HA 0.242 4.802 4.550 0.017 0.000 0.326 271 Y C 0.728 176.715 175.900 0.146 0.000 0.969 271 Y CA -0.800 57.370 58.100 0.117 0.000 1.270 271 Y CB 0.808 39.286 38.460 0.030 0.000 1.103 271 Y HN 0.579 nan 8.280 nan 0.000 0.491 272 C N 0.032 119.453 119.300 0.202 0.000 2.468 272 C HA -0.032 4.439 4.460 0.018 0.000 0.277 272 C C 1.562 176.622 174.990 0.115 0.000 1.400 272 C CA 0.263 59.413 59.018 0.220 0.000 1.770 272 C CB -0.543 27.218 27.740 0.036 0.000 1.905 272 C HN 0.781 nan 8.230 nan 0.000 0.519 273 S N 0.326 116.063 115.700 0.061 0.000 2.564 273 S HA 0.190 4.671 4.470 0.018 0.000 0.278 273 S C 1.086 175.672 174.600 -0.022 0.000 1.333 273 S CA -0.297 57.904 58.200 0.003 0.000 1.048 273 S CB 0.981 64.177 63.200 -0.005 0.000 0.900 273 S HN 0.215 nan 8.310 nan 0.000 0.505 274 V N 3.893 123.788 119.914 -0.032 0.000 2.626 274 V HA -0.089 4.042 4.120 0.018 0.000 0.252 274 V C 1.865 177.922 176.094 -0.061 0.000 1.067 274 V CA 1.846 64.120 62.300 -0.043 0.000 1.081 274 V CB -0.503 31.305 31.823 -0.026 0.000 0.686 274 V HN 0.856 nan 8.190 nan 0.000 0.468 275 D N -0.074 120.291 120.400 -0.058 0.000 2.378 275 D HA -0.043 4.608 4.640 0.018 0.000 0.222 275 D C 0.417 176.643 176.300 -0.124 0.000 0.980 275 D CA 0.639 54.598 54.000 -0.069 0.000 0.907 275 D CB 0.273 41.044 40.800 -0.048 0.000 0.899 275 D HN 0.317 nan 8.370 nan 0.000 0.527 276 V N 2.414 122.219 119.914 -0.181 0.000 2.357 276 V HA 0.114 4.245 4.120 0.018 0.000 0.284 276 V C -1.423 174.424 176.094 -0.413 0.000 1.018 276 V CA -1.231 60.829 62.300 -0.401 0.000 0.841 276 V CB 2.089 33.606 31.823 -0.510 0.000 0.991 276 V HN -0.116 nan 8.190 nan 0.000 0.437 277 P HA -0.024 nan 4.420 nan 0.000 0.224 277 P C 0.166 177.397 177.300 -0.115 0.000 1.157 277 P CA 0.751 63.783 63.100 -0.113 0.000 0.799 277 P CB 0.089 31.846 31.700 0.097 0.000 0.809 278 Y N -2.543 117.606 120.300 -0.252 0.000 2.300 278 Y HA 0.551 5.114 4.550 0.021 0.000 0.328 278 Y C 1.756 177.512 175.900 -0.240 0.000 1.270 278 Y CA -0.638 57.105 58.100 -0.594 0.000 1.352 278 Y CB -0.595 37.312 38.460 -0.923 0.000 1.286 278 Y HN -0.395 nan 8.280 nan 0.000 0.536 279 T N 0.704 115.247 114.554 -0.019 0.000 3.040 279 T HA 0.219 4.580 4.350 0.018 0.000 0.252 279 T C -0.221 174.642 174.700 0.272 0.000 1.064 279 T CA 0.277 62.378 62.100 0.001 0.000 1.110 279 T CB -0.100 68.668 68.868 -0.166 0.000 0.921 279 T HN 0.842 nan 8.240 nan 0.000 0.480 280 R N -0.614 120.089 120.500 0.339 0.000 2.765 280 R HA 0.503 4.853 4.340 0.018 0.000 0.277 280 R C -2.081 174.420 176.300 0.335 0.000 1.028 280 R CA -0.872 55.483 56.100 0.425 0.000 0.860 280 R CB 0.446 30.926 30.300 0.300 0.000 1.270 280 R HN 0.064 nan 8.270 nan 0.000 0.484 281 I N 1.637 122.413 120.570 0.342 0.000 2.436 281 I HA 0.389 4.569 4.170 0.018 0.000 0.289 281 I C -0.357 175.841 176.117 0.134 0.000 1.010 281 I CA -0.853 60.577 61.300 0.218 0.000 1.098 281 I CB 2.487 40.657 38.000 0.282 0.000 1.266 281 I HN 0.811 nan 8.210 nan 0.000 0.434 282 T N 1.548 116.125 114.554 0.039 0.000 2.797 282 T HA 0.424 4.785 4.350 0.018 0.000 0.279 282 T C -0.559 173.950 174.700 -0.319 0.000 0.991 282 T CA -0.752 61.270 62.100 -0.129 0.000 0.979 282 T CB 1.832 70.624 68.868 -0.127 0.000 0.943 282 T HN 0.621 nan 8.240 nan 0.000 0.444 283 E N 1.861 121.880 120.200 -0.301 0.000 2.121 283 E HA 0.246 4.606 4.350 0.018 0.000 0.255 283 E C 0.158 176.582 176.600 -0.294 0.000 0.906 283 E CA -0.607 55.655 56.400 -0.231 0.000 0.745 283 E CB 0.381 30.086 29.700 0.008 0.000 1.155 283 E HN 0.842 nan 8.360 nan 0.000 0.424 284 H N 3.249 122.157 119.070 -0.271 0.000 2.387 284 H HA -0.186 4.381 4.556 0.018 0.000 0.299 284 H C 1.947 177.108 175.328 -0.278 0.000 1.099 284 H CA 2.203 58.086 56.048 -0.275 0.000 1.315 284 H CB 0.221 29.757 29.762 -0.376 0.000 1.380 284 H HN 0.498 nan 8.280 nan 0.000 0.513 285 K N 0.230 120.533 120.400 -0.162 0.000 2.281 285 K HA -0.216 4.115 4.320 0.018 0.000 0.203 285 K C 1.025 177.432 176.600 -0.322 0.000 1.046 285 K CA 1.632 57.781 56.287 -0.230 0.000 0.938 285 K CB -0.389 31.993 32.500 -0.197 0.000 0.737 285 K HN 0.375 nan 8.250 nan 0.000 0.458 286 Y N 0.159 120.299 120.300 -0.267 0.000 2.574 286 Y HA -0.006 4.555 4.550 0.018 0.000 0.294 286 Y C 1.227 176.977 175.900 -0.250 0.000 1.142 286 Y CA 0.787 58.734 58.100 -0.255 0.000 1.314 286 Y CB -0.066 38.223 38.460 -0.284 0.000 0.991 286 Y HN 0.007 nan 8.280 nan 0.000 0.555 287 F N -2.071 117.832 119.950 -0.078 0.000 2.710 287 F HA 0.012 4.549 4.527 0.017 0.000 0.298 287 F C 1.105 176.667 175.800 -0.398 0.000 1.137 287 F CA 0.300 58.138 58.000 -0.270 0.000 1.444 287 F CB 0.228 39.114 39.000 -0.190 0.000 1.111 287 F HN -0.289 nan 8.300 nan 0.000 0.580 288 S N 0.418 115.874 115.700 -0.407 0.000 2.143 288 S HA 0.207 4.688 4.470 0.018 0.000 0.188 288 S C -1.909 172.098 174.600 -0.989 0.000 1.431 288 S CA -0.928 56.560 58.200 -1.187 0.000 1.253 288 S CB 0.291 62.926 63.200 -0.941 0.000 1.137 288 S HN -0.079 nan 8.310 nan 0.000 0.457 289 P HA -0.047 nan 4.420 nan 0.000 0.225 289 P C 0.941 178.216 177.300 -0.040 0.000 1.148 289 P CA 0.547 63.582 63.100 -0.108 0.000 0.779 289 P CB -0.173 31.645 31.700 0.197 0.000 0.780 290 W N -0.200 121.137 121.300 0.061 0.000 3.047 290 W HA 0.235 4.906 4.660 0.018 0.000 0.250 290 W C 0.017 176.527 176.519 -0.015 0.000 1.314 290 W CA -0.274 57.089 57.345 0.030 0.000 1.540 290 W CB -0.827 28.660 29.460 0.046 0.000 1.127 290 W HN -0.106 nan 8.180 nan 0.000 0.679 291 E N 1.213 121.151 120.200 -0.436 0.000 2.202 291 E HA 0.322 4.682 4.350 0.018 0.000 0.272 291 E C -0.899 175.452 176.600 -0.414 0.000 0.951 291 E CA -0.996 55.178 56.400 -0.376 0.000 0.813 291 E CB 1.410 30.893 29.700 -0.360 0.000 1.151 291 E HN -0.038 nan 8.360 nan 0.000 0.398 292 Q N 1.777 121.281 119.800 -0.494 0.000 2.307 292 Q HA 0.354 4.705 4.340 0.018 0.000 0.262 292 Q C -1.094 174.483 176.000 -0.704 0.000 0.961 292 Q CA -0.350 55.188 55.803 -0.441 0.000 0.882 292 Q CB 1.449 30.043 28.738 -0.239 0.000 1.264 292 Q HN 0.379 nan 8.270 nan 0.000 0.446 293 H N 1.619 120.606 119.070 -0.138 0.000 2.689 293 H HA 0.176 4.742 4.556 0.018 0.000 0.346 293 H C -0.275 175.002 175.328 -0.086 0.000 1.037 293 H CA -0.525 55.455 56.048 -0.113 0.000 1.234 293 H CB 1.794 31.474 29.762 -0.137 0.000 1.572 293 H HN 0.653 nan 8.280 nan 0.000 0.524 294 D N 2.513 122.938 120.400 0.043 0.000 2.084 294 D HA -0.049 4.601 4.640 0.018 0.000 0.196 294 D C 1.386 177.698 176.300 0.019 0.000 0.985 294 D CA 0.912 54.920 54.000 0.012 0.000 0.826 294 D CB 0.185 40.984 40.800 -0.002 0.000 0.978 294 D HN 0.638 nan 8.370 nan 0.000 0.456 295 G N -0.500 108.311 108.800 0.020 0.000 2.476 295 G HA2 0.377 4.348 3.960 0.018 0.000 0.286 295 G HA3 0.377 4.348 3.960 0.018 0.000 0.286 295 G C -0.726 174.177 174.900 0.005 0.000 1.177 295 G CA -0.155 44.948 45.100 0.005 0.000 0.870 295 G HN 0.105 nan 8.290 nan 0.000 0.528 296 S N -0.395 115.313 115.700 0.014 0.000 2.672 296 S HA 0.445 4.926 4.470 0.018 0.000 0.291 296 S C -0.636 173.908 174.600 -0.093 0.000 1.145 296 S CA -0.625 57.564 58.200 -0.019 0.000 1.013 296 S CB 1.382 64.629 63.200 0.078 0.000 1.017 296 S HN 0.516 nan 8.310 nan 0.000 0.487 297 V N 4.895 124.708 119.914 -0.168 0.000 2.461 297 V HA 0.432 4.563 4.120 0.018 0.000 0.275 297 V C 0.077 175.997 176.094 -0.290 0.000 1.047 297 V CA -0.401 61.757 62.300 -0.237 0.000 0.955 297 V CB 0.380 32.053 31.823 -0.249 0.000 0.988 297 V HN 1.021 nan 8.190 nan 0.000 0.471 298 C N 4.465 123.424 119.300 -0.568 0.000 2.614 298 C HA 0.615 5.086 4.460 0.018 0.000 0.320 298 C C -0.481 174.226 174.990 -0.472 0.000 1.200 298 C CA -1.105 57.487 59.018 -0.709 0.000 1.700 298 C CB 1.331 28.286 27.740 -1.309 0.000 2.275 298 C HN 0.806 nan 8.230 nan 0.000 0.492 299 Y N 0.932 121.092 120.300 -0.233 0.000 2.328 299 Y HA 0.344 4.905 4.550 0.019 0.000 0.336 299 Y C 0.426 176.395 175.900 0.115 0.000 0.960 299 Y CA -0.841 57.286 58.100 0.045 0.000 1.134 299 Y CB 1.225 39.792 38.460 0.178 0.000 1.166 299 Y HN 0.553 nan 8.280 nan 0.000 0.464 300 K N 3.301 123.915 120.400 0.357 0.000 2.276 300 K HA 0.109 4.440 4.320 0.018 0.000 0.283 300 K C -0.427 176.213 176.600 0.067 0.000 1.044 300 K CA -0.248 56.056 56.287 0.029 0.000 0.944 300 K CB 1.123 33.494 32.500 -0.215 0.000 1.012 300 K HN 0.614 nan 8.250 nan 0.000 0.472 301 E N 3.253 123.413 120.200 -0.065 0.000 2.171 301 E HA 0.216 4.576 4.350 0.018 0.000 0.271 301 E C -1.499 174.919 176.600 -0.302 0.000 0.916 301 E CA -0.726 55.655 56.400 -0.032 0.000 0.774 301 E CB 0.763 30.577 29.700 0.191 0.000 1.128 301 E HN 0.381 nan 8.360 nan 0.000 0.403 302 Y N 1.735 121.956 120.300 -0.132 0.000 2.350 302 Y HA 0.293 4.852 4.550 0.014 0.000 0.338 302 Y C 0.236 176.021 175.900 -0.192 0.000 0.961 302 Y CA -0.747 57.288 58.100 -0.109 0.000 1.100 302 Y CB 2.244 40.657 38.460 -0.079 0.000 1.179 302 Y HN 0.347 nan 8.280 nan 0.000 0.454 303 S N 4.020 119.706 115.700 -0.023 0.000 2.541 303 S HA 0.774 5.255 4.470 0.018 0.000 0.283 303 S C -0.544 174.049 174.600 -0.011 0.000 1.196 303 S CA -0.411 57.748 58.200 -0.068 0.000 1.062 303 S CB 0.645 63.765 63.200 -0.133 0.000 1.009 303 S HN 0.798 nan 8.310 nan 0.000 0.502 304 R N 1.025 121.530 120.500 0.008 0.000 2.690 304 R HA 0.500 4.851 4.340 0.018 0.000 0.269 304 R C -1.362 174.988 176.300 0.084 0.000 1.037 304 R CA -0.681 55.442 56.100 0.038 0.000 0.877 304 R CB 1.187 31.497 30.300 0.017 0.000 1.255 304 R HN 0.741 nan 8.270 nan 0.000 0.467 305 A N 1.135 124.010 122.820 0.091 0.000 2.477 305 A HA 0.134 4.465 4.320 0.018 0.000 0.246 305 A C 0.072 177.729 177.584 0.121 0.000 1.078 305 A CA -0.063 52.047 52.037 0.122 0.000 0.770 305 A CB 0.103 19.163 19.000 0.101 0.000 1.011 305 A HN 0.706 nan 8.150 nan 0.000 0.494 306 C N 4.208 123.609 119.300 0.168 0.000 2.459 306 C HA 0.377 4.847 4.460 0.018 0.000 0.358 306 C C 0.736 175.783 174.990 0.095 0.000 1.162 306 C CA -0.498 58.611 59.018 0.153 0.000 1.559 306 C CB -2.344 25.533 27.740 0.228 0.000 2.132 306 C HN 0.938 nan 8.230 nan 0.000 0.536 307 E N 1.896 122.132 120.200 0.059 0.000 2.421 307 E HA 0.105 4.466 4.350 0.018 0.000 0.253 307 E C 1.155 177.753 176.600 -0.002 0.000 1.277 307 E CA 0.034 56.449 56.400 0.025 0.000 0.968 307 E CB 0.532 30.244 29.700 0.020 0.000 1.040 307 E HN 0.675 nan 8.360 nan 0.000 0.512 308 E N 0.262 120.444 120.200 -0.030 0.000 2.160 308 E HA -0.185 4.175 4.350 0.018 0.000 0.195 308 E C 0.946 177.528 176.600 -0.031 0.000 0.991 308 E CA 0.711 57.071 56.400 -0.067 0.000 0.810 308 E CB -0.016 29.643 29.700 -0.069 0.000 0.742 308 E HN 0.294 nan 8.360 nan 0.000 0.466 309 N N 1.102 119.799 118.700 -0.004 0.000 2.398 309 N HA -0.025 4.726 4.740 0.018 0.000 0.188 309 N C -0.492 175.032 175.510 0.024 0.000 1.122 309 N CA 0.419 53.476 53.050 0.012 0.000 0.866 309 N CB 0.303 38.799 38.487 0.015 0.000 0.970 309 N HN 0.154 nan 8.380 nan 0.000 0.462 310 D N 0.560 120.975 120.400 0.026 0.000 2.225 310 D HA 0.226 4.876 4.640 0.018 0.000 0.249 310 D C 0.704 177.019 176.300 0.025 0.000 1.052 310 D CA -0.372 53.659 54.000 0.052 0.000 0.909 310 D CB 1.866 42.713 40.800 0.077 0.000 1.186 310 D HN -0.026 nan 8.370 nan 0.000 0.431 311 I N 3.301 123.899 120.570 0.047 0.000 2.587 311 I HA 0.019 4.199 4.170 0.018 0.000 0.284 311 I C -1.876 174.140 176.117 -0.168 0.000 1.134 311 I CA -1.205 60.035 61.300 -0.099 0.000 1.410 311 I CB 0.198 38.122 38.000 -0.125 0.000 1.392 311 I HN -0.001 nan 8.210 nan 0.000 0.545 312 P HA 0.095 nan 4.420 nan 0.000 0.276 312 P C -0.910 176.139 177.300 -0.419 0.000 1.230 312 P CA 0.265 63.083 63.100 -0.471 0.000 0.776 312 P CB 0.979 32.012 31.700 -1.112 0.000 0.888 313 Y N 1.324 121.641 120.300 0.029 0.000 2.808 313 Y HA 0.244 4.805 4.550 0.018 0.000 0.244 313 Y C 0.662 176.719 175.900 0.262 0.000 1.033 313 Y CA 0.563 58.672 58.100 0.014 0.000 1.415 313 Y CB -0.004 38.309 38.460 -0.245 0.000 1.420 313 Y HN 0.197 nan 8.280 nan 0.000 0.484 314 Y N 2.891 123.627 120.300 0.727 0.000 2.342 314 Y HA 0.364 4.923 4.550 0.016 0.000 0.338 314 Y C -2.413 173.762 175.900 0.457 0.000 0.965 314 Y CA -3.150 55.304 58.100 0.590 0.000 1.159 314 Y CB 0.933 39.621 38.460 0.382 0.000 1.157 314 Y HN -0.091 nan 8.280 nan 0.000 0.486 315 P HA 0.140 nan 4.420 nan 0.000 0.276 315 P C 0.382 177.595 177.300 -0.146 0.000 1.235 315 P CA 0.110 62.916 63.100 -0.490 0.000 0.772 315 P CB 1.538 32.710 31.700 -0.879 0.000 0.871 316 I N 3.003 123.537 120.570 -0.059 0.000 2.193 316 I HA -0.137 4.043 4.170 0.018 0.000 0.240 316 I C 1.396 177.401 176.117 -0.188 0.000 1.084 316 I CA 0.759 62.029 61.300 -0.049 0.000 1.365 316 I CB -0.319 37.739 38.000 0.095 0.000 1.064 316 I HN 0.458 nan 8.210 nan 0.000 0.410 317 R N 0.242 120.685 120.500 -0.095 0.000 3.776 317 R HA -0.156 4.194 4.340 0.018 0.000 0.312 317 R C -0.181 176.073 176.300 -0.076 0.000 1.181 317 R CA 0.053 56.087 56.100 -0.110 0.000 0.836 317 R CB -1.601 28.525 30.300 -0.290 0.000 1.324 317 R HN 0.416 nan 8.270 nan 0.000 0.501 318 Q N -0.008 119.764 119.800 -0.047 0.000 2.179 318 Q HA 0.233 4.584 4.340 0.018 0.000 0.174 318 Q C 1.699 177.695 176.000 -0.007 0.000 1.044 318 Q CA -0.396 55.377 55.803 -0.050 0.000 1.105 318 Q CB 0.108 28.812 28.738 -0.056 0.000 1.213 318 Q HN 0.115 nan 8.270 nan 0.000 0.574 319 M N 0.312 119.905 119.600 -0.011 0.000 2.082 319 M HA -0.189 4.301 4.480 0.018 0.000 0.258 319 M C 1.847 178.153 176.300 0.011 0.000 1.071 319 M CA 2.402 57.700 55.300 -0.004 0.000 1.103 319 M CB -0.907 31.688 32.600 -0.008 0.000 1.307 319 M HN 0.856 nan 8.290 nan 0.000 0.409 320 G N -0.866 107.945 108.800 0.018 0.000 2.443 320 G HA2 -0.188 3.783 3.960 0.018 0.000 0.219 320 G HA3 -0.188 3.783 3.960 0.018 0.000 0.219 320 G C 1.188 176.114 174.900 0.043 0.000 1.131 320 G CA 0.866 45.981 45.100 0.025 0.000 0.775 320 G HN 0.400 nan 8.290 nan 0.000 0.547 321 E N 0.158 120.400 120.200 0.071 0.000 2.028 321 E HA -0.039 4.321 4.350 0.018 0.000 0.191 321 E C 2.671 179.341 176.600 0.118 0.000 0.988 321 E CA 0.904 57.375 56.400 0.119 0.000 0.799 321 E CB -0.227 29.603 29.700 0.218 0.000 0.755 321 E HN 0.171 nan 8.360 nan 0.000 0.447 322 M N 0.343 120.011 119.600 0.113 0.000 2.144 322 M HA -0.115 4.376 4.480 0.018 0.000 0.260 322 M C 2.267 178.583 176.300 0.026 0.000 1.067 322 M CA 1.631 56.979 55.300 0.081 0.000 1.095 322 M CB -1.360 31.266 32.600 0.043 0.000 1.365 322 M HN 0.179 nan 8.290 nan 0.000 0.406 323 A N 0.141 122.965 122.820 0.007 0.000 1.883 323 A HA -0.164 4.167 4.320 0.018 0.000 0.217 323 A C 2.271 179.821 177.584 -0.056 0.000 1.186 323 A CA 1.629 53.648 52.037 -0.030 0.000 0.624 323 A CB -0.933 18.050 19.000 -0.029 0.000 0.822 323 A HN 0.437 nan 8.150 nan 0.000 0.444 324 L N -0.925 120.286 121.223 -0.021 0.000 2.156 324 L HA -0.025 4.325 4.340 0.018 0.000 0.208 324 L C 2.160 179.044 176.870 0.022 0.000 1.095 324 L CA 1.679 56.504 54.840 -0.026 0.000 0.770 324 L CB -0.547 41.547 42.059 0.058 0.000 0.914 324 L HN 0.355 nan 8.230 nan 0.000 0.439 325 L N -0.171 121.088 121.223 0.059 0.000 2.017 325 L HA -0.196 4.155 4.340 0.018 0.000 0.208 325 L C 2.433 179.330 176.870 0.045 0.000 1.073 325 L CA 1.919 56.822 54.840 0.105 0.000 0.745 325 L CB -0.838 41.275 42.059 0.090 0.000 0.894 325 L HN 0.340 nan 8.230 nan 0.000 0.432 326 E N -0.094 120.086 120.200 -0.034 0.000 2.219 326 E HA -0.242 4.119 4.350 0.018 0.000 0.198 326 E C 2.099 178.602 176.600 -0.162 0.000 0.998 326 E CA 1.424 57.775 56.400 -0.082 0.000 0.818 326 E CB -0.089 29.560 29.700 -0.086 0.000 0.741 326 E HN 0.499 nan 8.360 nan 0.000 0.477 327 K N -1.059 119.161 120.400 -0.301 0.000 2.025 327 K HA -0.138 4.193 4.320 0.018 0.000 0.207 327 K C 2.167 178.520 176.600 -0.412 0.000 1.049 327 K CA 1.448 57.372 56.287 -0.606 0.000 0.933 327 K CB -0.299 31.458 32.500 -1.239 0.000 0.714 327 K HN 0.291 nan 8.250 nan 0.000 0.438 328 Y N 1.425 121.671 120.300 -0.089 0.000 2.163 328 Y HA -0.165 4.395 4.550 0.017 0.000 0.288 328 Y C 2.320 178.152 175.900 -0.114 0.000 1.136 328 Y CA 0.779 58.832 58.100 -0.078 0.000 1.147 328 Y CB -0.380 38.080 38.460 -0.001 0.000 0.987 328 Y HN -0.060 nan 8.280 nan 0.000 0.509 329 L N -0.247 121.031 121.223 0.091 0.000 2.089 329 L HA -0.310 4.040 4.340 0.018 0.000 0.213 329 L C 2.504 179.414 176.870 0.065 0.000 1.079 329 L CA 1.935 56.818 54.840 0.071 0.000 0.758 329 L CB -0.676 41.373 42.059 -0.018 0.000 0.891 329 L HN 0.343 nan 8.230 nan 0.000 0.433 330 S N -1.233 114.462 115.700 -0.010 0.000 2.496 330 S HA 0.004 4.484 4.470 0.018 0.000 0.224 330 S C 1.825 176.422 174.600 -0.004 0.000 0.996 330 S CA 0.129 58.326 58.200 -0.006 0.000 0.927 330 S CB -0.155 63.020 63.200 -0.043 0.000 0.774 330 S HN 0.351 nan 8.310 nan 0.000 0.524 331 L N 0.934 122.124 121.223 -0.056 0.000 2.044 331 L HA 0.089 4.440 4.340 0.018 0.000 0.205 331 L C 3.190 180.071 176.870 0.018 0.000 1.075 331 L CA 1.222 55.999 54.840 -0.105 0.000 0.747 331 L CB -0.803 40.987 42.059 -0.447 0.000 0.903 331 L HN 0.479 nan 8.230 nan 0.000 0.435 332 A N -0.159 122.700 122.820 0.065 0.000 1.902 332 A HA -0.217 4.114 4.320 0.018 0.000 0.217 332 A C 2.020 179.753 177.584 0.247 0.000 1.181 332 A CA 1.489 53.687 52.037 0.269 0.000 0.623 332 A CB -0.471 18.662 19.000 0.221 0.000 0.818 332 A HN 0.435 nan 8.150 nan 0.000 0.443 333 E N -0.414 119.923 120.200 0.229 0.000 2.472 333 E HA -0.133 4.228 4.350 0.018 0.000 0.200 333 E C 0.915 177.590 176.600 0.126 0.000 1.046 333 E CA 0.683 57.201 56.400 0.197 0.000 0.871 333 E CB -0.192 29.624 29.700 0.193 0.000 0.806 333 E HN 0.626 nan 8.360 nan 0.000 0.533 334 N N 0.401 119.170 118.700 0.115 0.000 2.412 334 N HA -0.014 4.737 4.740 0.018 0.000 0.184 334 N C -0.098 175.469 175.510 0.095 0.000 1.101 334 N CA 0.194 53.300 53.050 0.093 0.000 0.881 334 N CB 0.417 38.954 38.487 0.083 0.000 0.969 334 N HN 0.033 nan 8.380 nan 0.000 0.459 335 E N -1.270 118.997 120.200 0.111 0.000 2.343 335 E HA 0.199 4.559 4.350 0.018 0.000 0.269 335 E C 0.547 177.153 176.600 0.010 0.000 1.047 335 E CA 0.206 56.653 56.400 0.078 0.000 0.874 335 E CB 0.936 30.691 29.700 0.091 0.000 1.033 335 E HN 0.002 nan 8.360 nan 0.000 0.409 336 T N 1.842 116.387 114.554 -0.014 0.000 3.042 336 T HA 0.121 4.481 4.350 0.018 0.000 0.245 336 T C 0.298 174.967 174.700 -0.053 0.000 1.029 336 T CA 0.142 62.233 62.100 -0.016 0.000 1.120 336 T CB 0.203 69.076 68.868 0.008 0.000 0.917 336 T HN 0.295 nan 8.240 nan 0.000 0.467 337 N N 1.073 119.681 118.700 -0.153 0.000 2.599 337 N HA 0.428 5.179 4.740 0.018 0.000 0.309 337 N C -1.185 173.825 175.510 -0.833 0.000 1.743 337 N CA 0.007 52.899 53.050 -0.262 0.000 0.918 337 N CB 1.370 39.785 38.487 -0.121 0.000 1.339 337 N HN 0.391 nan 8.380 nan 0.000 0.493 338 I N -0.369 119.690 120.570 -0.852 0.000 2.827 338 I HA 0.378 4.559 4.170 0.018 0.000 0.298 338 I C -1.240 174.364 176.117 -0.855 0.000 1.235 338 I CA -0.324 60.321 61.300 -1.093 0.000 1.021 338 I CB 2.383 39.821 38.000 -0.938 0.000 1.259 338 I HN -0.174 nan 8.210 nan 0.000 0.427 339 T N 6.166 120.217 114.554 -0.838 0.000 2.881 339 T HA 0.488 4.849 4.350 0.018 0.000 0.291 339 T C -0.902 173.489 174.700 -0.515 0.000 0.990 339 T CA -0.194 61.612 62.100 -0.490 0.000 0.976 339 T CB 0.622 69.464 68.868 -0.043 0.000 0.970 339 T HN 0.211 nan 8.240 nan 0.000 0.438 340 F N 3.143 122.864 119.950 -0.381 0.000 2.420 340 F HA 0.556 5.094 4.527 0.019 0.000 0.352 340 F C 0.780 176.586 175.800 0.011 0.000 1.108 340 F CA -0.644 57.241 58.000 -0.191 0.000 1.162 340 F CB 0.913 39.767 39.000 -0.244 0.000 1.118 340 F HN 0.355 nan 8.300 nan 0.000 0.510 341 V N 0.523 120.578 119.914 0.235 0.000 3.126 341 V HA 1.057 5.187 4.120 0.018 0.000 0.314 341 V C 0.005 176.194 176.094 0.159 0.000 1.138 341 V CA -0.505 61.910 62.300 0.193 0.000 1.034 341 V CB 1.120 33.012 31.823 0.115 0.000 1.075 341 V HN 1.285 nan 8.190 nan 0.000 0.442 342 G N 2.409 111.283 108.800 0.123 0.000 2.756 342 G HA2 -0.144 3.826 3.960 0.018 0.000 0.678 342 G HA3 -0.144 3.826 3.960 0.018 0.000 0.678 342 G C 0.322 175.282 174.900 0.100 0.000 1.349 342 G CA 0.487 45.633 45.100 0.078 0.000 0.847 342 G HN 1.808 nan 8.290 nan 0.000 0.548 343 R N -0.487 120.049 120.500 0.061 0.000 2.117 343 R HA -0.042 4.309 4.340 0.018 0.000 0.243 343 R C 2.249 178.660 176.300 0.185 0.000 1.143 343 R CA 2.189 58.341 56.100 0.087 0.000 0.968 343 R CB -0.354 29.961 30.300 0.025 0.000 0.863 343 R HN 0.502 nan 8.270 nan 0.000 0.444 344 L N 0.114 121.426 121.223 0.149 0.000 2.253 344 L HA 0.216 4.566 4.340 0.018 0.000 0.205 344 L C 2.602 179.606 176.870 0.222 0.000 1.078 344 L CA 0.715 55.672 54.840 0.195 0.000 0.805 344 L CB -0.391 41.704 42.059 0.060 0.000 0.963 344 L HN 0.396 nan 8.230 nan 0.000 0.459 345 G N -0.333 108.594 108.800 0.211 0.000 2.559 345 G HA2 -0.162 3.809 3.960 0.018 0.000 0.216 345 G HA3 -0.162 3.809 3.960 0.018 0.000 0.216 345 G C 1.329 176.427 174.900 0.330 0.000 1.126 345 G CA 1.385 46.666 45.100 0.301 0.000 0.778 345 G HN 0.459 nan 8.290 nan 0.000 0.543 346 T N -5.664 109.069 114.554 0.299 0.000 3.087 346 T HA 0.144 4.504 4.350 0.018 0.000 0.283 346 T C 0.711 175.575 174.700 0.272 0.000 0.956 346 T CA 0.001 62.268 62.100 0.279 0.000 0.894 346 T CB 0.008 69.025 68.868 0.248 0.000 1.160 346 T HN 0.555 nan 8.240 nan 0.000 0.532 347 Y N 2.406 122.791 120.300 0.142 0.000 3.477 347 Y HA -0.243 4.317 4.550 0.016 0.000 0.216 347 Y C -0.451 175.503 175.900 0.090 0.000 1.296 347 Y CA -0.124 58.055 58.100 0.132 0.000 1.535 347 Y CB -2.011 36.496 38.460 0.078 0.000 1.482 347 Y HN 0.486 nan 8.280 nan 0.000 0.597 348 R N 0.344 120.874 120.500 0.050 0.000 2.854 348 R HA 0.475 4.826 4.340 0.018 0.000 0.271 348 R C -1.186 175.176 176.300 0.104 0.000 0.994 348 R CA -1.031 55.069 56.100 0.000 0.000 0.945 348 R CB 1.657 31.983 30.300 0.042 0.000 1.194 348 R HN 0.214 nan 8.270 nan 0.000 0.476 349 Y N 2.429 122.760 120.300 0.052 0.000 2.336 349 Y HA 0.404 4.965 4.550 0.018 0.000 0.335 349 Y C -1.093 174.879 175.900 0.120 0.000 1.046 349 Y CA -0.186 58.004 58.100 0.151 0.000 1.198 349 Y CB 0.540 39.131 38.460 0.218 0.000 1.182 349 Y HN 0.336 nan 8.280 nan 0.000 0.502 350 L N 6.134 127.085 121.223 -0.453 0.000 2.386 350 L HA 0.369 4.719 4.340 0.018 0.000 0.271 350 L C -0.565 176.032 176.870 -0.455 0.000 0.993 350 L CA -1.134 53.550 54.840 -0.259 0.000 0.819 350 L CB 1.713 43.706 42.059 -0.109 0.000 1.294 350 L HN 0.609 nan 8.230 nan 0.000 0.414 351 D N 1.450 121.754 120.400 -0.160 0.000 2.371 351 D HA 0.198 4.849 4.640 0.018 0.000 0.242 351 D C 1.039 177.214 176.300 -0.208 0.000 1.218 351 D CA -0.164 53.749 54.000 -0.146 0.000 0.945 351 D CB 1.044 41.816 40.800 -0.047 0.000 1.137 351 D HN 0.478 nan 8.370 nan 0.000 0.464 352 M N 0.383 119.823 119.600 -0.266 0.000 2.080 352 M HA -0.181 4.310 4.480 0.018 0.000 0.260 352 M C 1.640 177.747 176.300 -0.323 0.000 1.068 352 M CA 1.464 56.590 55.300 -0.290 0.000 1.109 352 M CB -0.249 32.220 32.600 -0.219 0.000 1.342 352 M HN 0.447 nan 8.290 nan 0.000 0.405 353 D N -0.066 120.078 120.400 -0.426 0.000 2.144 353 D HA -0.109 4.542 4.640 0.018 0.000 0.200 353 D C 1.808 178.028 176.300 -0.133 0.000 0.978 353 D CA 1.346 55.186 54.000 -0.267 0.000 0.833 353 D CB -0.624 39.902 40.800 -0.456 0.000 0.961 353 D HN 0.262 nan 8.370 nan 0.000 0.470 354 V N 1.175 121.013 119.914 -0.127 0.000 2.453 354 V HA -0.185 3.946 4.120 0.018 0.000 0.247 354 V C 2.717 178.777 176.094 -0.057 0.000 1.048 354 V CA 1.923 64.190 62.300 -0.054 0.000 1.049 354 V CB -0.815 30.998 31.823 -0.016 0.000 0.672 354 V HN 0.280 nan 8.190 nan 0.000 0.457 355 T N 0.737 115.239 114.554 -0.087 0.000 2.622 355 T HA -0.196 4.164 4.350 0.018 0.000 0.266 355 T C 1.835 176.493 174.700 -0.069 0.000 1.047 355 T CA 2.109 64.174 62.100 -0.059 0.000 1.159 355 T CB -0.329 68.516 68.868 -0.038 0.000 0.863 355 T HN 0.352 nan 8.240 nan 0.000 0.422 356 I N 1.371 121.866 120.570 -0.126 0.000 2.208 356 I HA -0.209 3.972 4.170 0.018 0.000 0.245 356 I C 2.912 178.933 176.117 -0.160 0.000 1.097 356 I CA 1.129 62.332 61.300 -0.162 0.000 1.363 356 I CB -0.591 37.283 38.000 -0.209 0.000 1.051 356 I HN 0.202 nan 8.210 nan 0.000 0.413 357 A N 0.690 123.450 122.820 -0.101 0.000 1.859 357 A HA -0.286 4.045 4.320 0.018 0.000 0.217 357 A C 2.240 179.792 177.584 -0.053 0.000 1.198 357 A CA 2.151 54.150 52.037 -0.065 0.000 0.629 357 A CB -0.796 18.192 19.000 -0.019 0.000 0.830 357 A HN 0.481 nan 8.150 nan 0.000 0.446 358 E N -0.604 119.577 120.200 -0.033 0.000 2.204 358 E HA -0.074 4.286 4.350 0.018 0.000 0.195 358 E C 2.210 178.791 176.600 -0.032 0.000 0.990 358 E CA 0.792 57.187 56.400 -0.009 0.000 0.821 358 E CB -0.245 29.466 29.700 0.018 0.000 0.750 358 E HN 0.644 nan 8.360 nan 0.000 0.477 359 A N 0.886 123.665 122.820 -0.068 0.000 1.929 359 A HA -0.074 4.257 4.320 0.018 0.000 0.216 359 A C 2.124 179.625 177.584 -0.138 0.000 1.176 359 A CA 0.664 52.638 52.037 -0.106 0.000 0.628 359 A CB -0.354 18.583 19.000 -0.105 0.000 0.816 359 A HN 0.109 nan 8.150 nan 0.000 0.444 360 L N -0.579 120.557 121.223 -0.146 0.000 2.056 360 L HA -0.148 4.202 4.340 0.018 0.000 0.207 360 L C 2.660 179.488 176.870 -0.070 0.000 1.078 360 L CA 1.641 56.400 54.840 -0.135 0.000 0.749 360 L CB -0.364 41.597 42.059 -0.164 0.000 0.901 360 L HN 0.390 nan 8.230 nan 0.000 0.433 361 K N -0.147 120.225 120.400 -0.046 0.000 2.025 361 K HA -0.150 4.181 4.320 0.018 0.000 0.207 361 K C 2.021 178.623 176.600 0.003 0.000 1.049 361 K CA 1.827 58.110 56.287 -0.008 0.000 0.933 361 K CB -0.094 32.412 32.500 0.009 0.000 0.714 361 K HN 0.209 nan 8.250 nan 0.000 0.438 362 T N 1.084 115.631 114.554 -0.011 0.000 2.665 362 T HA -0.177 4.184 4.350 0.018 0.000 0.268 362 T C 1.860 176.551 174.700 -0.015 0.000 1.035 362 T CA 1.671 63.774 62.100 0.006 0.000 1.151 362 T CB -0.286 68.561 68.868 -0.035 0.000 0.862 362 T HN 0.422 nan 8.240 nan 0.000 0.438 363 A N 1.020 123.779 122.820 -0.103 0.000 1.930 363 A HA -0.096 4.235 4.320 0.018 0.000 0.217 363 A C 2.225 179.832 177.584 0.039 0.000 1.175 363 A CA 1.755 53.744 52.037 -0.080 0.000 0.627 363 A CB -0.549 18.373 19.000 -0.129 0.000 0.815 363 A HN 0.613 nan 8.150 nan 0.000 0.443 364 E N -0.024 120.187 120.200 0.019 0.000 2.051 364 E HA -0.143 4.218 4.350 0.018 0.000 0.192 364 E C 1.910 178.535 176.600 0.041 0.000 0.991 364 E CA 1.545 57.963 56.400 0.030 0.000 0.799 364 E CB -0.131 29.580 29.700 0.019 0.000 0.748 364 E HN 0.315 nan 8.360 nan 0.000 0.449 365 V N 0.673 120.622 119.914 0.058 0.000 2.287 365 V HA -0.267 3.864 4.120 0.018 0.000 0.248 365 V C 2.200 178.345 176.094 0.084 0.000 1.053 365 V CA 2.126 64.467 62.300 0.069 0.000 1.027 365 V CB -0.746 31.130 31.823 0.088 0.000 0.646 365 V HN 0.422 nan 8.190 nan 0.000 0.447 366 Y N 0.357 120.660 120.300 0.006 0.000 2.145 366 Y HA -0.209 4.352 4.550 0.018 0.000 0.286 366 Y C 2.191 178.074 175.900 -0.028 0.000 1.145 366 Y CA 1.610 59.703 58.100 -0.011 0.000 1.148 366 Y CB -0.349 38.164 38.460 0.088 0.000 0.981 366 Y HN 0.142 nan 8.280 nan 0.000 0.507 367 L N 0.143 121.325 121.223 -0.069 0.000 1.989 367 L HA -0.291 4.060 4.340 0.018 0.000 0.211 367 L C 2.383 179.178 176.870 -0.126 0.000 1.071 367 L CA 2.032 56.804 54.840 -0.114 0.000 0.749 367 L CB -0.935 41.141 42.059 0.028 0.000 0.890 367 L HN 0.298 nan 8.230 nan 0.000 0.431 368 N N -0.137 118.524 118.700 -0.064 0.000 2.060 368 N HA -0.278 4.473 4.740 0.018 0.000 0.195 368 N C 1.964 177.422 175.510 -0.087 0.000 1.028 368 N CA 1.862 54.881 53.050 -0.051 0.000 0.861 368 N CB -0.108 38.369 38.487 -0.017 0.000 1.029 368 N HN 0.362 nan 8.380 nan 0.000 0.428 369 S N -0.401 115.223 115.700 -0.127 0.000 2.440 369 S HA -0.111 4.370 4.470 0.018 0.000 0.238 369 S C 1.863 176.354 174.600 -0.183 0.000 1.010 369 S CA 0.851 58.966 58.200 -0.141 0.000 0.972 369 S CB -0.538 62.575 63.200 -0.144 0.000 0.774 369 S HN 0.389 nan 8.310 nan 0.000 0.501 370 L N 1.406 122.480 121.223 -0.248 0.000 2.102 370 L HA -0.007 4.344 4.340 0.018 0.000 0.202 370 L C 3.289 180.103 176.870 -0.093 0.000 1.076 370 L CA 1.485 56.206 54.840 -0.198 0.000 0.761 370 L CB -1.424 40.491 42.059 -0.239 0.000 0.921 370 L HN 0.558 nan 8.230 nan 0.000 0.444 371 T N -2.106 112.406 114.554 -0.071 0.000 2.746 371 T HA -0.186 4.174 4.350 0.018 0.000 0.267 371 T C 1.652 176.334 174.700 -0.030 0.000 1.039 371 T CA 1.572 63.651 62.100 -0.035 0.000 1.142 371 T CB -0.532 68.322 68.868 -0.022 0.000 0.866 371 T HN 0.393 nan 8.240 nan 0.000 0.444 372 E N 1.287 121.464 120.200 -0.037 0.000 2.403 372 E HA 0.224 4.584 4.350 0.018 0.000 0.187 372 E C 0.648 177.232 176.600 -0.027 0.000 1.073 372 E CA 0.079 56.464 56.400 -0.026 0.000 0.888 372 E CB -1.561 28.127 29.700 -0.020 0.000 1.035 372 E HN 0.782 nan 8.360 nan 0.000 0.471 373 N N 0.687 119.365 118.700 -0.036 0.000 2.780 373 N HA -0.231 4.519 4.740 0.018 0.000 0.296 373 N C -0.480 175.014 175.510 -0.027 0.000 1.074 373 N CA 0.595 53.624 53.050 -0.035 0.000 0.806 373 N CB -0.375 38.101 38.487 -0.020 0.000 0.966 373 N HN 0.672 nan 8.380 nan 0.000 0.585 374 Q N 0.815 120.593 119.800 -0.037 0.000 2.456 374 Q HA 0.515 4.866 4.340 0.018 0.000 0.283 374 Q C -2.612 173.377 176.000 -0.018 0.000 1.084 374 Q CA -1.666 54.125 55.803 -0.020 0.000 0.801 374 Q CB 1.990 30.719 28.738 -0.015 0.000 1.434 374 Q HN 0.254 nan 8.270 nan 0.000 0.419 375 P HA 0.070 nan 4.420 nan 0.000 0.271 375 P C -1.076 176.241 177.300 0.029 0.000 1.216 375 P CA -0.323 62.790 63.100 0.022 0.000 0.771 375 P CB 0.427 32.147 31.700 0.033 0.000 0.864 376 M N 6.229 125.855 119.600 0.043 0.000 2.143 376 M HA 0.306 4.797 4.480 0.018 0.000 0.348 376 M C -2.283 174.069 176.300 0.086 0.000 1.375 376 M CA -2.466 52.870 55.300 0.060 0.000 1.124 376 M CB 0.003 32.609 32.600 0.011 0.000 1.669 376 M HN 0.150 nan 8.290 nan 0.000 0.469 377 P HA -0.019 nan 4.420 nan 0.000 0.269 377 P C 0.403 177.731 177.300 0.047 0.000 1.217 377 P CA -0.211 62.940 63.100 0.084 0.000 0.783 377 P CB 0.448 32.214 31.700 0.110 0.000 0.898 378 V N 0.183 120.095 119.914 -0.003 0.000 2.719 378 V HA -0.029 4.102 4.120 0.018 0.000 0.252 378 V C 0.724 176.552 176.094 -0.442 0.000 1.065 378 V CA 1.452 63.620 62.300 -0.219 0.000 1.086 378 V CB -0.877 30.826 31.823 -0.199 0.000 0.700 378 V HN 0.393 nan 8.190 nan 0.000 0.467 379 F N -0.256 119.776 119.950 0.138 0.000 2.529 379 F HA 0.402 4.939 4.527 0.018 0.000 0.320 379 F C 0.998 176.864 175.800 0.110 0.000 1.118 379 F CA -0.337 57.745 58.000 0.136 0.000 0.915 379 F CB 1.896 40.971 39.000 0.125 0.000 1.161 379 F HN -0.149 nan 8.300 nan 0.000 0.445 380 T N -1.159 113.565 114.554 0.284 0.000 3.069 380 T HA 0.331 4.692 4.350 0.018 0.000 0.252 380 T C -0.119 174.678 174.700 0.162 0.000 1.053 380 T CA -0.122 62.090 62.100 0.187 0.000 0.964 380 T CB 0.065 69.022 68.868 0.147 0.000 1.005 380 T HN 0.350 nan 8.240 nan 0.000 0.532 381 V N 1.717 121.748 119.914 0.195 0.000 3.007 381 V HA 0.712 4.842 4.120 0.018 0.000 0.311 381 V C -0.624 175.528 176.094 0.097 0.000 1.120 381 V CA -0.784 61.592 62.300 0.128 0.000 0.980 381 V CB 2.344 34.236 31.823 0.115 0.000 1.033 381 V HN 0.536 nan 8.190 nan 0.000 0.429 382 S N 4.002 119.728 115.700 0.043 0.000 2.545 382 S HA 0.410 4.891 4.470 0.018 0.000 0.275 382 S C 0.253 174.819 174.600 -0.056 0.000 1.299 382 S CA 0.040 58.234 58.200 -0.011 0.000 1.048 382 S CB 1.539 64.738 63.200 -0.002 0.000 0.938 382 S HN 0.713 nan 8.310 nan 0.000 0.496 383 V N 3.766 123.591 119.914 -0.148 0.000 3.307 383 V HA 0.211 4.342 4.120 0.018 0.000 0.244 383 V C 1.525 177.553 176.094 -0.109 0.000 1.196 383 V CA 0.416 62.608 62.300 -0.181 0.000 1.132 383 V CB -0.393 31.155 31.823 -0.459 0.000 0.875 383 V HN 0.779 nan 8.190 nan 0.000 0.468 384 R N 0.000 120.438 120.500 -0.103 0.000 2.786 384 R HA 0.000 4.351 4.340 0.018 0.000 0.208 384 R CA 0.000 56.064 56.100 -0.060 0.000 0.921 384 R CB 0.000 30.266 30.300 -0.056 0.000 0.687 384 R HN 0.000 nan 8.270 nan 0.000 0.535