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 1n32_1_C DATA FIRST_RESID 2 DATA SEQUENCE GNKIHPIGFR LGITRDWESR WYAGKKQYRH LLLEDQRIRG LLEKELYSAG DATA SEQUENCE LARVDIERAA DNVAVTVHVA KPGVVIGRGG ERIRVLREEL AKLTGKNVAL DATA SEQUENCE NVQEVQNPNL SAPLVAQRVA EQIERRFAVR RAIKQAVQRV MESGAKGAKV DATA SEQUENCE IVSGRIGGAE QARTEWAAQG RVPLHTLRAN IDYGFALART TYGVLGVKAY DATA SEQUENCE IFLGEV 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 2 G C 0.000 174.894 174.900 -0.010 0.000 0.946 2 G CA 0.000 45.101 45.100 0.002 0.000 0.502 3 N N 0.165 118.856 118.700 -0.014 0.000 3.621 3 N HA 0.535 5.275 4.740 -0.000 0.000 0.345 3 N C -0.877 174.604 175.510 -0.048 0.000 1.646 3 N CA -0.752 52.278 53.050 -0.033 0.000 0.731 3 N CB 0.448 38.918 38.487 -0.028 0.000 2.435 3 N HN 0.740 nan 8.380 nan 0.000 0.613 4 K N 0.195 120.549 120.400 -0.077 0.000 6.703 4 K HA -0.131 4.189 4.320 -0.000 0.000 0.800 4 K C -0.872 175.641 176.600 -0.144 0.000 2.378 4 K CA 0.168 56.389 56.287 -0.110 0.000 1.724 4 K CB -1.160 31.312 32.500 -0.046 0.000 2.267 4 K HN 0.545 nan 8.250 nan 0.000 0.261 5 I N 0.393 120.824 120.570 -0.232 0.000 2.575 5 I HA 0.141 4.311 4.170 -0.000 0.000 0.285 5 I C 1.060 177.092 176.117 -0.142 0.000 1.085 5 I CA -0.231 60.949 61.300 -0.200 0.000 1.403 5 I CB 0.261 38.076 38.000 -0.308 0.000 1.409 5 I HN 0.438 nan 8.210 nan 0.000 0.557 6 H N 7.282 126.221 119.070 -0.218 0.000 3.187 6 H HA 0.025 4.581 4.556 -0.000 0.000 0.286 6 H C -1.424 173.759 175.328 -0.241 0.000 0.944 6 H CA -0.958 54.889 56.048 -0.335 0.000 1.429 6 H CB 0.829 30.418 29.762 -0.289 0.000 1.483 6 H HN 0.516 nan 8.280 nan 0.000 0.555 7 P HA -0.178 nan 4.420 nan 0.000 0.223 7 P C 1.021 178.386 177.300 0.108 0.000 1.144 7 P CA 1.178 64.327 63.100 0.082 0.000 0.783 7 P CB 0.362 32.073 31.700 0.018 0.000 0.771 8 I N 0.007 120.655 120.570 0.131 0.000 2.260 8 I HA -0.019 4.151 4.170 -0.000 0.000 0.237 8 I C 2.765 178.749 176.117 -0.222 0.000 1.075 8 I CA 1.355 62.605 61.300 -0.082 0.000 1.376 8 I CB -1.352 36.544 38.000 -0.174 0.000 1.107 8 I HN -0.062 nan 8.210 nan 0.000 0.420 9 G N 0.649 109.234 108.800 -0.359 0.000 2.499 9 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.221 9 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.221 9 G C 1.529 176.360 174.900 -0.115 0.000 1.109 9 G CA 0.515 45.444 45.100 -0.285 0.000 0.749 9 G HN 0.318 nan 8.290 nan 0.000 0.568 10 F N 0.758 120.600 119.950 -0.179 0.000 2.512 10 F HA 0.273 4.800 4.527 -0.000 0.000 0.296 10 F C 2.336 178.055 175.800 -0.135 0.000 1.110 10 F CA 0.350 58.269 58.000 -0.135 0.000 1.446 10 F CB 0.255 39.193 39.000 -0.103 0.000 1.092 10 F HN 0.040 nan 8.300 nan 0.000 0.554 11 R N -0.817 119.506 120.500 -0.296 0.000 2.404 11 R HA 0.237 4.577 4.340 -0.000 0.000 0.237 11 R C 1.961 178.049 176.300 -0.354 0.000 0.907 11 R CA 0.023 55.906 56.100 -0.362 0.000 1.063 11 R CB -0.125 30.045 30.300 -0.218 0.000 1.134 11 R HN 0.238 nan 8.270 nan 0.000 0.529 12 L N 0.401 121.360 121.223 -0.439 0.000 2.198 12 L HA -0.313 4.027 4.340 -0.000 0.000 0.218 12 L C 2.192 178.623 176.870 -0.732 0.000 1.084 12 L CA 1.736 56.130 54.840 -0.744 0.000 0.779 12 L CB -0.736 40.727 42.059 -0.993 0.000 0.890 12 L HN 0.435 nan 8.230 nan 0.000 0.439 13 G N 0.347 108.906 108.800 -0.402 0.000 2.666 13 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.215 13 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.215 13 G C 0.972 175.815 174.900 -0.095 0.000 1.294 13 G CA 1.159 46.167 45.100 -0.153 0.000 0.811 13 G HN 0.272 nan 8.290 nan 0.000 0.594 14 I N -1.742 118.754 120.570 -0.122 0.000 4.575 14 I HA 0.289 4.459 4.170 -0.000 0.000 0.212 14 I C 1.566 177.625 176.117 -0.097 0.000 1.552 14 I CA 0.729 61.985 61.300 -0.074 0.000 1.147 14 I CB -1.028 36.935 38.000 -0.063 0.000 1.680 14 I HN 0.478 nan 8.210 nan 0.000 0.682 15 T N 0.066 114.583 114.554 -0.062 0.000 2.499 15 T HA -0.213 4.137 4.350 -0.000 0.000 0.410 15 T C 0.233 174.895 174.700 -0.064 0.000 0.778 15 T CA 1.238 63.311 62.100 -0.044 0.000 3.876 15 T CB -1.287 67.566 68.868 -0.025 0.000 0.643 15 T HN 1.104 nan 8.240 nan 0.000 0.223 16 R N -0.328 120.125 120.500 -0.079 0.000 6.649 16 R HA 0.150 4.490 4.340 -0.000 0.000 0.266 16 R C -2.111 174.100 176.300 -0.149 0.000 0.851 16 R CA -0.237 55.799 56.100 -0.108 0.000 1.706 16 R CB 0.146 30.358 30.300 -0.147 0.000 1.206 16 R HN 0.359 nan 8.270 nan 0.000 0.797 17 D N 2.814 123.178 120.400 -0.059 0.000 2.332 17 D HA 0.323 4.963 4.640 -0.000 0.000 0.252 17 D C 0.240 176.560 176.300 0.032 0.000 1.050 17 D CA -0.159 53.873 54.000 0.054 0.000 0.970 17 D CB 0.756 41.649 40.800 0.154 0.000 1.141 17 D HN 0.239 nan 8.370 nan 0.000 0.485 18 W N 0.334 121.607 121.300 -0.045 0.000 2.042 18 W HA 0.003 4.663 4.660 -0.000 0.000 0.358 18 W C 1.106 177.608 176.519 -0.027 0.000 1.325 18 W CA -0.039 57.274 57.345 -0.054 0.000 1.311 18 W CB 0.424 29.833 29.460 -0.085 0.000 1.210 18 W HN 0.415 nan 8.180 nan 0.000 0.620 19 E N 0.030 120.353 120.200 0.205 0.000 2.501 19 E HA 0.083 4.433 4.350 -0.000 0.000 0.200 19 E C -0.595 176.105 176.600 0.167 0.000 1.016 19 E CA 0.119 56.608 56.400 0.148 0.000 0.921 19 E CB 0.502 30.263 29.700 0.100 0.000 1.034 19 E HN 0.079 nan 8.360 nan 0.000 0.468 20 S N 0.768 116.560 115.700 0.154 0.000 2.446 20 S HA 0.133 4.603 4.470 -0.000 0.000 0.230 20 S C -0.550 173.942 174.600 -0.179 0.000 1.051 20 S CA -0.779 57.465 58.200 0.073 0.000 1.113 20 S CB 0.451 63.682 63.200 0.051 0.000 1.184 20 S HN 0.229 nan 8.310 nan 0.000 0.435 21 R N 2.302 122.780 120.500 -0.037 0.000 4.017 21 R HA 0.329 4.669 4.340 -0.000 0.000 0.272 21 R C -0.536 175.745 176.300 -0.031 0.000 1.516 21 R CA -0.667 55.361 56.100 -0.119 0.000 1.519 21 R CB 0.003 30.302 30.300 -0.001 0.000 1.422 21 R HN 0.601 nan 8.270 nan 0.000 0.719 22 W N 0.778 122.032 121.300 -0.077 0.000 2.915 22 W HA 0.376 5.036 4.660 -0.000 0.000 0.337 22 W C -1.945 174.536 176.519 -0.063 0.000 1.102 22 W CA -1.840 55.464 57.345 -0.069 0.000 1.224 22 W CB 0.412 29.817 29.460 -0.091 0.000 1.416 22 W HN 0.056 nan 8.180 nan 0.000 0.503 23 Y N 3.283 123.673 120.300 0.149 0.000 2.342 23 Y HA 0.584 5.134 4.550 -0.000 0.000 0.338 23 Y C -0.193 175.828 175.900 0.202 0.000 0.965 23 Y CA -0.845 57.297 58.100 0.069 0.000 1.159 23 Y CB 1.014 39.474 38.460 0.000 0.000 1.157 23 Y HN 0.590 nan 8.280 nan 0.000 0.486 24 A N 3.986 126.741 122.820 -0.108 0.000 3.515 24 A HA 0.993 5.313 4.320 -0.000 0.000 0.195 24 A C 0.204 177.576 177.584 -0.354 0.000 1.726 24 A CA -0.141 51.769 52.037 -0.212 0.000 1.882 24 A CB -0.204 18.874 19.000 0.129 0.000 1.472 24 A HN 1.429 nan 8.150 nan 0.000 0.476 25 G N -1.652 107.201 108.800 0.088 0.000 2.429 25 G HA2 0.414 4.374 3.960 -0.000 0.000 0.300 25 G HA3 0.414 4.374 3.960 -0.000 0.000 0.300 25 G C 0.098 175.116 174.900 0.196 0.000 1.598 25 G CA 0.173 45.373 45.100 0.166 0.000 0.863 25 G HN 0.713 nan 8.290 nan 0.000 0.614 26 K N 0.742 121.244 120.400 0.169 0.000 2.303 26 K HA -0.329 3.991 4.320 -0.000 0.000 0.208 26 K C 1.604 178.269 176.600 0.109 0.000 1.035 26 K CA 2.150 58.503 56.287 0.110 0.000 0.934 26 K CB -0.171 32.373 32.500 0.073 0.000 0.759 26 K HN 0.552 nan 8.250 nan 0.000 0.490 27 K N 0.549 121.018 120.400 0.116 0.000 2.242 27 K HA 0.019 4.339 4.320 -0.000 0.000 0.200 27 K C 2.173 178.897 176.600 0.206 0.000 1.050 27 K CA 0.453 56.815 56.287 0.125 0.000 0.981 27 K CB 0.352 32.903 32.500 0.085 0.000 0.795 27 K HN 0.355 nan 8.250 nan 0.000 0.477 28 Q N -1.143 118.772 119.800 0.191 0.000 2.274 28 Q HA -0.032 4.308 4.340 -0.000 0.000 0.198 28 Q C 1.521 177.685 176.000 0.272 0.000 0.955 28 Q CA 0.532 56.469 55.803 0.223 0.000 0.859 28 Q CB -0.323 28.457 28.738 0.070 0.000 0.956 28 Q HN 0.218 nan 8.270 nan 0.000 0.516 29 Y N 2.938 123.335 120.300 0.161 0.000 2.110 29 Y HA -0.444 4.106 4.550 -0.000 0.000 0.258 29 Y C 2.550 178.563 175.900 0.188 0.000 1.271 29 Y CA 2.632 60.878 58.100 0.244 0.000 1.080 29 Y CB -0.063 38.504 38.460 0.178 0.000 0.892 29 Y HN 0.127 nan 8.280 nan 0.000 0.510 30 R N -0.985 119.708 120.500 0.323 0.000 2.159 30 R HA -0.189 4.151 4.340 -0.000 0.000 0.237 30 R C 1.731 178.030 176.300 -0.002 0.000 1.131 30 R CA 1.908 58.075 56.100 0.110 0.000 0.982 30 R CB -0.847 29.387 30.300 -0.110 0.000 0.868 30 R HN 0.488 nan 8.270 nan 0.000 0.453 31 H N 1.097 120.238 119.070 0.118 0.000 2.317 31 H HA 0.077 4.633 4.556 -0.000 0.000 0.304 31 H C 2.169 177.477 175.328 -0.034 0.000 1.067 31 H CA 1.335 57.401 56.048 0.030 0.000 1.352 31 H CB -0.070 29.688 29.762 -0.007 0.000 1.398 31 H HN 0.178 nan 8.280 nan 0.000 0.510 32 L N 0.853 122.078 121.223 0.004 0.000 2.549 32 L HA -0.126 4.214 4.340 -0.000 0.000 0.229 32 L C 2.269 179.035 176.870 -0.173 0.000 1.158 32 L CA 0.162 54.786 54.840 -0.361 0.000 0.842 32 L CB -0.137 41.351 42.059 -0.953 0.000 0.952 32 L HN 0.101 nan 8.230 nan 0.000 0.452 33 L N -0.156 121.174 121.223 0.179 0.000 2.121 33 L HA -0.073 4.267 4.340 -0.000 0.000 0.200 33 L C 2.192 179.171 176.870 0.182 0.000 1.077 33 L CA 1.234 56.272 54.840 0.329 0.000 0.766 33 L CB -0.323 41.969 42.059 0.388 0.000 0.931 33 L HN 0.085 nan 8.230 nan 0.000 0.452 34 L N -0.467 120.831 121.223 0.125 0.000 2.189 34 L HA -0.261 4.079 4.340 -0.000 0.000 0.214 34 L C 2.287 179.195 176.870 0.063 0.000 1.097 34 L CA 1.730 56.622 54.840 0.086 0.000 0.764 34 L CB -0.184 41.917 42.059 0.070 0.000 0.900 34 L HN 0.523 nan 8.230 nan 0.000 0.436 35 E N 0.276 120.498 120.200 0.037 0.000 1.998 35 E HA -0.276 4.074 4.350 -0.000 0.000 0.196 35 E C 1.698 178.309 176.600 0.017 0.000 1.003 35 E CA 2.039 58.435 56.400 -0.006 0.000 0.829 35 E CB -0.103 29.543 29.700 -0.090 0.000 0.777 35 E HN 0.494 nan 8.360 nan 0.000 0.460 36 D N 0.215 120.636 120.400 0.036 0.000 2.248 36 D HA -0.266 4.374 4.640 -0.000 0.000 0.189 36 D C 2.016 178.364 176.300 0.081 0.000 1.011 36 D CA 1.583 55.634 54.000 0.084 0.000 0.868 36 D CB -0.510 40.404 40.800 0.189 0.000 0.931 36 D HN 0.238 nan 8.370 nan 0.000 0.449 37 Q N 0.248 120.102 119.800 0.090 0.000 1.967 37 Q HA -0.168 4.172 4.340 -0.000 0.000 0.210 37 Q C 2.255 178.287 176.000 0.054 0.000 1.005 37 Q CA 1.241 57.089 55.803 0.075 0.000 0.862 37 Q CB -0.577 28.205 28.738 0.073 0.000 0.939 37 Q HN 0.357 nan 8.270 nan 0.000 0.417 38 R N 0.238 120.764 120.500 0.043 0.000 2.165 38 R HA -0.169 4.171 4.340 -0.000 0.000 0.254 38 R C 2.405 178.722 176.300 0.027 0.000 1.153 38 R CA 1.293 57.411 56.100 0.030 0.000 0.971 38 R CB -1.019 29.294 30.300 0.021 0.000 0.878 38 R HN 0.393 nan 8.270 nan 0.000 0.449 39 I N 0.361 120.948 120.570 0.028 0.000 2.090 39 I HA -0.292 3.878 4.170 -0.000 0.000 0.236 39 I C 2.568 178.708 176.117 0.038 0.000 1.064 39 I CA 1.419 62.735 61.300 0.027 0.000 1.324 39 I CB -0.313 37.702 38.000 0.026 0.000 1.044 39 I HN 0.142 nan 8.210 nan 0.000 0.399 40 R N 0.663 121.194 120.500 0.051 0.000 2.170 40 R HA -0.151 4.189 4.340 -0.000 0.000 0.242 40 R C 2.291 178.620 176.300 0.048 0.000 1.145 40 R CA 1.271 57.406 56.100 0.057 0.000 0.984 40 R CB -0.718 29.624 30.300 0.070 0.000 0.869 40 R HN 0.530 nan 8.270 nan 0.000 0.455 41 G N 1.046 109.871 108.800 0.041 0.000 2.433 41 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.216 41 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.216 41 G C 1.372 176.289 174.900 0.030 0.000 1.186 41 G CA 0.484 45.604 45.100 0.033 0.000 0.779 41 G HN 0.125 nan 8.290 nan 0.000 0.543 42 L N -0.082 121.158 121.223 0.028 0.000 1.976 42 L HA 0.023 4.363 4.340 -0.000 0.000 0.209 42 L C 2.862 179.753 176.870 0.034 0.000 1.071 42 L CA 0.682 55.538 54.840 0.027 0.000 0.746 42 L CB -0.485 41.587 42.059 0.021 0.000 0.890 42 L HN 0.149 nan 8.230 nan 0.000 0.432 43 L N -0.438 120.807 121.223 0.037 0.000 2.450 43 L HA -0.248 4.092 4.340 -0.000 0.000 0.225 43 L C 2.209 179.112 176.870 0.055 0.000 1.145 43 L CA 0.726 55.593 54.840 0.045 0.000 0.801 43 L CB -0.281 41.807 42.059 0.048 0.000 0.924 43 L HN 0.330 nan 8.230 nan 0.000 0.447 44 E N 0.243 120.472 120.200 0.048 0.000 2.034 44 E HA -0.102 4.248 4.350 -0.000 0.000 0.192 44 E C 1.491 178.120 176.600 0.048 0.000 0.963 44 E CA 0.625 57.053 56.400 0.046 0.000 0.831 44 E CB 0.088 29.805 29.700 0.028 0.000 0.801 44 E HN 0.045 nan 8.360 nan 0.000 0.463 45 K N 0.447 120.866 120.400 0.031 0.000 3.277 45 K HA -0.050 4.270 4.320 -0.000 0.000 0.291 45 K C 0.027 176.660 176.600 0.056 0.000 0.994 45 K CA 0.390 56.697 56.287 0.033 0.000 1.147 45 K CB 0.084 32.592 32.500 0.014 0.000 1.185 45 K HN 0.049 nan 8.250 nan 0.000 0.422 46 E N -0.797 119.448 120.200 0.075 0.000 3.902 46 E HA 0.024 4.374 4.350 -0.000 0.000 0.247 46 E C 0.403 177.050 176.600 0.079 0.000 1.284 46 E CA 0.131 56.570 56.400 0.065 0.000 1.773 46 E CB -0.102 29.624 29.700 0.044 0.000 1.684 46 E HN 0.114 nan 8.360 nan 0.000 0.762 47 L N 2.636 123.906 121.223 0.078 0.000 2.682 47 L HA 0.059 4.399 4.340 -0.000 0.000 0.240 47 L C 1.655 178.593 176.870 0.113 0.000 1.178 47 L CA 0.359 55.241 54.840 0.070 0.000 0.970 47 L CB -1.142 40.950 42.059 0.055 0.000 1.179 47 L HN 0.187 nan 8.230 nan 0.000 0.435 48 Y N 1.413 121.713 120.300 0.000 0.000 2.097 48 Y HA -0.328 4.222 4.550 -0.000 0.000 0.282 48 Y C 2.641 178.534 175.900 -0.011 0.000 1.152 48 Y CA 1.367 59.463 58.100 -0.006 0.000 1.136 48 Y CB -0.687 37.767 38.460 -0.010 0.000 0.975 48 Y HN 0.411 nan 8.280 nan 0.000 0.498 49 S N 0.483 116.032 115.700 -0.252 0.000 2.420 49 S HA -0.239 4.231 4.470 -0.000 0.000 0.237 49 S C 2.178 176.662 174.600 -0.193 0.000 1.023 49 S CA 1.262 59.261 58.200 -0.335 0.000 0.991 49 S CB -1.195 61.898 63.200 -0.178 0.000 0.792 49 S HN 0.575 nan 8.310 nan 0.000 0.488 50 A N 1.446 124.212 122.820 -0.090 0.000 2.016 50 A HA 0.488 4.808 4.320 -0.000 0.000 0.217 50 A C 1.609 179.171 177.584 -0.036 0.000 1.162 50 A CA 0.658 52.666 52.037 -0.047 0.000 0.662 50 A CB -1.163 17.832 19.000 -0.009 0.000 0.812 50 A HN 1.746 nan 8.150 nan 0.000 0.450 51 G N 0.269 109.056 108.800 -0.022 0.000 2.734 51 G HA2 -0.083 3.877 3.960 -0.000 0.000 0.277 51 G HA3 -0.083 3.877 3.960 -0.000 0.000 0.277 51 G C -0.125 174.804 174.900 0.049 0.000 1.099 51 G CA -0.093 45.016 45.100 0.014 0.000 1.218 51 G HN 1.417 nan 8.290 nan 0.000 0.554 52 L N -0.347 120.924 121.223 0.081 0.000 2.433 52 L HA 0.705 5.045 4.340 -0.000 0.000 0.275 52 L C 1.119 178.034 176.870 0.075 0.000 1.128 52 L CA -0.161 54.729 54.840 0.083 0.000 0.875 52 L CB 0.589 42.703 42.059 0.091 0.000 1.171 52 L HN 0.464 nan 8.230 nan 0.000 0.463 53 A N 5.643 128.507 122.820 0.074 0.000 1.909 53 A HA 0.135 4.455 4.320 -0.000 0.000 0.215 53 A C 1.249 178.858 177.584 0.042 0.000 1.392 53 A CA 0.418 52.480 52.037 0.042 0.000 0.599 53 A CB -0.057 18.956 19.000 0.021 0.000 1.029 53 A HN 0.866 nan 8.150 nan 0.000 0.480 54 R N -1.490 119.032 120.500 0.036 0.000 2.782 54 R HA 0.594 4.934 4.340 -0.000 0.000 0.258 54 R C -1.898 174.500 176.300 0.164 0.000 1.055 54 R CA -0.334 55.795 56.100 0.048 0.000 1.065 54 R CB 1.597 31.852 30.300 -0.075 0.000 1.172 54 R HN 0.233 nan 8.270 nan 0.000 0.510 55 V N 3.132 123.141 119.914 0.159 0.000 2.670 55 V HA 0.122 4.242 4.120 -0.000 0.000 0.258 55 V C -1.269 174.919 176.094 0.158 0.000 0.906 55 V CA -0.750 61.648 62.300 0.163 0.000 0.887 55 V CB 0.906 32.798 31.823 0.114 0.000 1.059 55 V HN 0.824 nan 8.190 nan 0.000 0.484 56 D N 2.737 123.253 120.400 0.195 0.000 2.352 56 D HA 0.449 5.089 4.640 -0.000 0.000 0.238 56 D C -0.013 176.378 176.300 0.151 0.000 1.286 56 D CA 0.437 54.541 54.000 0.173 0.000 0.923 56 D CB 0.877 41.790 40.800 0.188 0.000 1.146 56 D HN 0.322 nan 8.370 nan 0.000 0.471 57 I N 0.202 120.879 120.570 0.178 0.000 2.675 57 I HA 0.089 4.259 4.170 -0.000 0.000 0.284 57 I C -0.787 175.492 176.117 0.270 0.000 1.285 57 I CA -0.496 60.915 61.300 0.186 0.000 1.079 57 I CB 1.360 39.482 38.000 0.205 0.000 1.318 57 I HN 0.252 nan 8.210 nan 0.000 0.439 58 E N 5.888 126.194 120.200 0.178 0.000 2.249 58 E HA 0.778 5.128 4.350 -0.000 0.000 0.263 58 E C -0.932 175.724 176.600 0.093 0.000 0.950 58 E CA -1.075 55.443 56.400 0.196 0.000 0.827 58 E CB 2.675 32.447 29.700 0.120 0.000 1.220 58 E HN 0.418 nan 8.360 nan 0.000 0.411 59 R N -0.272 120.288 120.500 0.100 0.000 2.739 59 R HA 0.659 4.999 4.340 -0.000 0.000 0.271 59 R C -1.182 175.119 176.300 0.003 0.000 1.010 59 R CA -0.608 55.470 56.100 -0.037 0.000 0.897 59 R CB 2.024 32.175 30.300 -0.248 0.000 1.236 59 R HN 0.561 nan 8.270 nan 0.000 0.466 60 A N 1.103 123.898 122.820 -0.041 0.000 2.602 60 A HA 0.570 4.890 4.320 -0.000 0.000 0.238 60 A C -0.517 177.037 177.584 -0.050 0.000 0.863 60 A CA 0.294 52.316 52.037 -0.025 0.000 1.148 60 A CB 0.470 19.466 19.000 -0.007 0.000 1.227 60 A HN 1.258 nan 8.150 nan 0.000 0.460 61 A N 0.635 123.403 122.820 -0.086 0.000 1.736 61 A HA 0.187 4.507 4.320 -0.000 0.000 0.241 61 A C 0.565 178.100 177.584 -0.082 0.000 1.265 61 A CA 0.630 52.611 52.037 -0.093 0.000 0.638 61 A CB -1.850 17.108 19.000 -0.070 0.000 1.317 61 A HN 1.472 nan 8.150 nan 0.000 0.231 62 D N -0.947 119.393 120.400 -0.100 0.000 2.946 62 D HA -0.170 4.470 4.640 -0.000 0.000 0.202 62 D C -0.095 176.162 176.300 -0.071 0.000 1.068 62 D CA 1.775 55.725 54.000 -0.083 0.000 1.011 62 D CB -1.118 39.643 40.800 -0.065 0.000 1.105 62 D HN 0.857 nan 8.370 nan 0.000 0.425 63 N N 0.675 119.333 118.700 -0.071 0.000 2.518 63 N HA 0.361 5.101 4.740 -0.000 0.000 0.254 63 N C -0.487 174.986 175.510 -0.062 0.000 0.979 63 N CA -0.093 52.925 53.050 -0.054 0.000 0.930 63 N CB 2.136 40.601 38.487 -0.036 0.000 1.152 63 N HN -0.106 nan 8.380 nan 0.000 0.505 64 V N 1.036 120.914 119.914 -0.061 0.000 2.715 64 V HA 0.599 4.719 4.120 -0.000 0.000 0.310 64 V C 1.001 177.078 176.094 -0.027 0.000 1.054 64 V CA -0.622 61.640 62.300 -0.062 0.000 0.928 64 V CB 1.620 33.389 31.823 -0.089 0.000 1.007 64 V HN 0.627 nan 8.190 nan 0.000 0.437 65 A N 2.722 125.540 122.820 -0.003 0.000 2.172 65 A HA 0.481 4.801 4.320 -0.000 0.000 0.215 65 A C 0.800 178.389 177.584 0.008 0.000 1.610 65 A CA 0.937 52.981 52.037 0.011 0.000 0.606 65 A CB -0.298 18.724 19.000 0.037 0.000 1.182 65 A HN 1.651 nan 8.150 nan 0.000 0.499 66 V N 0.245 120.176 119.914 0.028 0.000 6.753 66 V HA -0.145 3.975 4.120 -0.000 0.000 0.356 66 V C 0.099 176.198 176.094 0.008 0.000 0.419 66 V CA 0.580 62.897 62.300 0.028 0.000 0.743 66 V CB -3.163 28.668 31.823 0.013 0.000 0.383 66 V HN 0.644 nan 8.190 nan 0.000 0.999 67 T N 1.230 115.784 114.554 0.001 0.000 4.313 67 T HA 0.277 4.627 4.350 -0.000 0.000 0.272 67 T C 0.598 175.223 174.700 -0.126 0.000 1.298 67 T CA -0.026 62.027 62.100 -0.080 0.000 1.124 67 T CB 0.317 69.118 68.868 -0.111 0.000 1.352 67 T HN 0.456 nan 8.240 nan 0.000 1.013 68 V N 4.935 124.818 119.914 -0.052 0.000 2.486 68 V HA -0.059 4.061 4.120 -0.000 0.000 0.290 68 V C 1.015 177.083 176.094 -0.042 0.000 0.991 68 V CA 0.122 62.421 62.300 -0.001 0.000 1.142 68 V CB -0.728 31.105 31.823 0.018 0.000 0.926 68 V HN 0.698 nan 8.190 nan 0.000 0.472 69 H N 3.924 123.011 119.070 0.029 0.000 2.610 69 H HA 0.544 5.100 4.556 -0.000 0.000 0.336 69 H C -0.153 175.187 175.328 0.021 0.000 1.087 69 H CA -0.196 55.867 56.048 0.024 0.000 1.405 69 H CB 1.649 31.427 29.762 0.026 0.000 1.460 69 H HN 0.466 nan 8.280 nan 0.000 0.538 70 V N 0.534 120.519 119.914 0.118 0.000 3.182 70 V HA 0.365 4.485 4.120 -0.000 0.000 0.308 70 V C 0.678 176.802 176.094 0.049 0.000 1.240 70 V CA -0.521 61.820 62.300 0.069 0.000 1.063 70 V CB 1.587 33.432 31.823 0.036 0.000 1.076 70 V HN 0.809 nan 8.190 nan 0.000 0.446 71 A N 0.005 122.840 122.820 0.025 0.000 1.973 71 A HA 0.287 4.607 4.320 -0.000 0.000 0.210 71 A C 0.993 178.577 177.584 -0.000 0.000 1.200 71 A CA 0.578 52.621 52.037 0.011 0.000 0.707 71 A CB 0.048 19.046 19.000 -0.002 0.000 0.862 71 A HN 0.723 nan 8.150 nan 0.000 0.461 72 K N 0.507 120.903 120.400 -0.007 0.000 2.682 72 K HA 0.226 4.546 4.320 -0.000 0.000 0.189 72 K C -2.216 174.378 176.600 -0.010 0.000 1.062 72 K CA -1.746 54.532 56.287 -0.014 0.000 0.997 72 K CB 1.499 33.982 32.500 -0.028 0.000 1.405 72 K HN 0.177 nan 8.250 nan 0.000 0.588 73 P HA -0.254 nan 4.420 nan 0.000 0.217 73 P C 1.386 178.680 177.300 -0.009 0.000 1.148 73 P CA 1.480 64.577 63.100 -0.005 0.000 0.834 73 P CB 0.271 31.968 31.700 -0.005 0.000 0.783 74 G N 0.506 109.300 108.800 -0.010 0.000 2.505 74 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.220 74 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.220 74 G C 1.712 176.605 174.900 -0.013 0.000 1.145 74 G CA 1.344 46.437 45.100 -0.011 0.000 0.761 74 G HN 0.245 nan 8.290 nan 0.000 0.571 75 V N 0.412 120.316 119.914 -0.016 0.000 2.407 75 V HA -0.161 3.959 4.120 -0.000 0.000 0.248 75 V C 2.960 179.048 176.094 -0.010 0.000 1.055 75 V CA 1.439 63.729 62.300 -0.017 0.000 1.049 75 V CB -0.552 31.255 31.823 -0.026 0.000 0.662 75 V HN 0.257 nan 8.190 nan 0.000 0.455 76 V N -0.162 119.747 119.914 -0.007 0.000 2.307 76 V HA -0.203 3.917 4.120 -0.000 0.000 0.245 76 V C 2.331 178.422 176.094 -0.006 0.000 1.045 76 V CA 1.698 63.996 62.300 -0.004 0.000 1.024 76 V CB -0.452 31.369 31.823 -0.003 0.000 0.651 76 V HN 0.352 nan 8.190 nan 0.000 0.449 77 I N -0.155 120.411 120.570 -0.008 0.000 2.072 77 I HA 0.110 4.280 4.170 -0.000 0.000 0.235 77 I C 1.380 177.493 176.117 -0.007 0.000 1.058 77 I CA 2.081 63.376 61.300 -0.008 0.000 1.320 77 I CB -1.719 36.276 38.000 -0.009 0.000 1.047 77 I HN 0.524 nan 8.210 nan 0.000 0.397 78 G N 0.999 109.794 108.800 -0.008 0.000 2.566 78 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.599 78 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.599 78 G C -0.146 174.750 174.900 -0.007 0.000 1.292 78 G CA -0.380 44.716 45.100 -0.007 0.000 0.922 78 G HN 0.573 nan 8.290 nan 0.000 0.514 79 R N 0.686 121.183 120.500 -0.007 0.000 2.343 79 R HA 0.485 4.825 4.340 -0.000 0.000 0.326 79 R C 1.351 177.648 176.300 -0.006 0.000 1.055 79 R CA 0.610 56.706 56.100 -0.006 0.000 0.961 79 R CB 0.509 30.805 30.300 -0.006 0.000 0.978 79 R HN 2.627 nan 8.270 nan 0.000 0.443 80 G N 2.408 111.205 108.800 -0.006 0.000 5.045 80 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.229 80 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.229 80 G C 0.569 175.466 174.900 -0.006 0.000 1.440 80 G CA 0.007 45.104 45.100 -0.006 0.000 0.936 80 G HN 1.129 nan 8.290 nan 0.000 0.690 81 G N -0.312 108.484 108.800 -0.006 0.000 4.657 81 G HA2 0.465 4.425 3.960 -0.000 0.000 0.213 81 G HA3 0.465 4.425 3.960 -0.000 0.000 0.213 81 G C 0.366 175.262 174.900 -0.006 0.000 0.912 81 G CA 1.277 46.373 45.100 -0.007 0.000 0.815 81 G HN 0.739 nan 8.290 nan 0.000 0.384 82 E N 1.866 122.062 120.200 -0.006 0.000 1.928 82 E HA -0.155 4.195 4.350 -0.000 0.000 0.215 82 E C 2.281 178.878 176.600 -0.005 0.000 0.964 82 E CA 1.685 58.082 56.400 -0.005 0.000 0.882 82 E CB -0.332 29.365 29.700 -0.005 0.000 0.814 82 E HN 0.297 nan 8.360 nan 0.000 0.565 83 R N 0.133 120.631 120.500 -0.004 0.000 2.133 83 R HA -0.166 4.174 4.340 -0.000 0.000 0.245 83 R C 2.245 178.543 176.300 -0.003 0.000 1.137 83 R CA 1.878 57.976 56.100 -0.003 0.000 0.947 83 R CB -0.927 29.371 30.300 -0.003 0.000 0.865 83 R HN 0.552 nan 8.270 nan 0.000 0.437 84 I N 0.908 121.475 120.570 -0.005 0.000 3.230 84 I HA -0.157 4.013 4.170 -0.000 0.000 0.323 84 I C 0.817 176.930 176.117 -0.007 0.000 1.012 84 I CA 0.588 61.884 61.300 -0.006 0.000 1.426 84 I CB -0.187 37.807 38.000 -0.009 0.000 1.058 84 I HN 0.279 nan 8.210 nan 0.000 0.674 85 R N -0.590 119.907 120.500 -0.006 0.000 3.054 85 R HA 0.032 4.372 4.340 -0.000 0.000 0.112 85 R C 1.190 177.487 176.300 -0.005 0.000 0.821 85 R CA 0.956 57.052 56.100 -0.006 0.000 2.011 85 R CB -0.464 29.832 30.300 -0.006 0.000 1.632 85 R HN 0.076 nan 8.270 nan 0.000 0.493 86 V N 2.343 122.255 119.914 -0.003 0.000 2.332 86 V HA -0.173 3.947 4.120 -0.000 0.000 0.248 86 V C 2.189 178.282 176.094 -0.001 0.000 1.055 86 V CA 2.202 64.501 62.300 -0.002 0.000 1.038 86 V CB -0.595 31.228 31.823 -0.001 0.000 0.651 86 V HN 0.223 nan 8.190 nan 0.000 0.450 87 L N -0.970 120.253 121.223 -0.000 0.000 2.209 87 L HA 0.043 4.383 4.340 -0.000 0.000 0.207 87 L C 2.629 179.498 176.870 -0.002 0.000 1.094 87 L CA 0.846 55.686 54.840 0.001 0.000 0.790 87 L CB -0.461 41.601 42.059 0.004 0.000 0.932 87 L HN 0.123 nan 8.230 nan 0.000 0.447 88 R N -0.041 120.456 120.500 -0.004 0.000 2.293 88 R HA -0.198 4.142 4.340 -0.000 0.000 0.219 88 R C 1.972 178.266 176.300 -0.009 0.000 1.091 88 R CA 0.916 57.011 56.100 -0.008 0.000 1.004 88 R CB 0.102 30.396 30.300 -0.009 0.000 0.865 88 R HN 0.258 nan 8.270 nan 0.000 0.469 89 E N 0.619 120.815 120.200 -0.007 0.000 2.065 89 E HA -0.084 4.266 4.350 -0.000 0.000 0.191 89 E C 1.219 177.814 176.600 -0.007 0.000 0.960 89 E CA 1.152 57.547 56.400 -0.008 0.000 0.824 89 E CB 0.114 29.811 29.700 -0.006 0.000 0.793 89 E HN 0.227 nan 8.360 nan 0.000 0.459 90 E N 0.772 120.969 120.200 -0.005 0.000 2.273 90 E HA -0.196 4.154 4.350 -0.000 0.000 0.198 90 E C 2.182 178.779 176.600 -0.006 0.000 1.002 90 E CA 0.892 57.290 56.400 -0.003 0.000 0.828 90 E CB -0.277 29.424 29.700 0.001 0.000 0.747 90 E HN 0.331 nan 8.360 nan 0.000 0.491 91 L N 0.798 122.017 121.223 -0.007 0.000 1.970 91 L HA -0.197 4.143 4.340 -0.000 0.000 0.212 91 L C 2.367 179.226 176.870 -0.018 0.000 1.071 91 L CA 1.973 56.807 54.840 -0.011 0.000 0.751 91 L CB -0.328 41.724 42.059 -0.012 0.000 0.889 91 L HN 0.072 nan 8.230 nan 0.000 0.432 92 A N -0.948 121.860 122.820 -0.019 0.000 2.121 92 A HA -0.127 4.193 4.320 -0.000 0.000 0.218 92 A C 2.180 179.750 177.584 -0.022 0.000 1.154 92 A CA 1.093 53.115 52.037 -0.024 0.000 0.679 92 A CB -0.436 18.550 19.000 -0.024 0.000 0.795 92 A HN 0.392 nan 8.150 nan 0.000 0.458 93 K N -0.493 119.897 120.400 -0.017 0.000 2.217 93 K HA 0.048 4.368 4.320 -0.000 0.000 0.202 93 K C 1.719 178.310 176.600 -0.014 0.000 1.051 93 K CA 0.703 56.982 56.287 -0.014 0.000 0.952 93 K CB -0.410 32.085 32.500 -0.009 0.000 0.736 93 K HN 0.626 nan 8.250 nan 0.000 0.453 94 L N 0.636 121.850 121.223 -0.015 0.000 2.046 94 L HA -0.021 4.319 4.340 -0.000 0.000 0.203 94 L C 0.610 177.466 176.870 -0.024 0.000 1.111 94 L CA 1.041 55.873 54.840 -0.014 0.000 0.769 94 L CB -0.420 41.633 42.059 -0.010 0.000 0.914 94 L HN 0.098 nan 8.230 nan 0.000 0.448 95 T N -1.029 113.506 114.554 -0.032 0.000 2.738 95 T HA 0.273 4.623 4.350 -0.000 0.000 0.294 95 T C 0.711 175.381 174.700 -0.050 0.000 0.914 95 T CA -0.230 61.840 62.100 -0.049 0.000 1.052 95 T CB 0.563 69.392 68.868 -0.065 0.000 0.897 95 T HN 0.447 nan 8.240 nan 0.000 0.522 96 G N 3.084 111.854 108.800 -0.050 0.000 3.325 96 G HA2 0.157 4.117 3.960 -0.000 0.000 0.242 96 G HA3 0.157 4.117 3.960 -0.000 0.000 0.242 96 G C 0.510 175.375 174.900 -0.058 0.000 1.120 96 G CA -0.635 44.436 45.100 -0.048 0.000 1.778 96 G HN 0.810 nan 8.290 nan 0.000 0.610 97 K N 1.559 121.922 120.400 -0.062 0.000 3.012 97 K HA 0.043 4.363 4.320 -0.000 0.000 0.207 97 K C 0.125 176.688 176.600 -0.061 0.000 1.130 97 K CA -0.740 55.504 56.287 -0.070 0.000 1.021 97 K CB 0.440 32.882 32.500 -0.096 0.000 0.736 97 K HN 0.462 nan 8.250 nan 0.000 0.448 98 N N 0.998 119.669 118.700 -0.048 0.000 2.696 98 N HA -0.198 4.542 4.740 -0.000 0.000 0.306 98 N C -0.685 174.800 175.510 -0.042 0.000 1.240 98 N CA 0.568 53.594 53.050 -0.039 0.000 0.704 98 N CB -0.504 37.962 38.487 -0.034 0.000 1.027 98 N HN 0.127 nan 8.380 nan 0.000 0.544 99 V N 0.677 120.568 119.914 -0.038 0.000 2.864 99 V HA 0.830 4.950 4.120 -0.000 0.000 0.314 99 V C 1.046 177.124 176.094 -0.026 0.000 1.073 99 V CA 0.029 62.307 62.300 -0.037 0.000 0.956 99 V CB 1.471 33.267 31.823 -0.045 0.000 1.023 99 V HN 1.028 nan 8.190 nan 0.000 0.435 100 A N 4.339 127.145 122.820 -0.023 0.000 2.269 100 A HA 0.537 4.857 4.320 -0.000 0.000 0.283 100 A C 0.510 178.084 177.584 -0.016 0.000 1.613 100 A CA 0.914 52.940 52.037 -0.018 0.000 0.933 100 A CB -0.311 18.680 19.000 -0.016 0.000 1.368 100 A HN 1.811 nan 8.150 nan 0.000 0.606 101 L N -1.228 119.986 121.223 -0.016 0.000 2.414 101 L HA 0.030 4.370 4.340 -0.000 0.000 0.297 101 L C -0.687 176.169 176.870 -0.022 0.000 1.255 101 L CA -0.591 54.240 54.840 -0.015 0.000 0.659 101 L CB -0.741 41.311 42.059 -0.011 0.000 0.949 101 L HN 0.733 nan 8.230 nan 0.000 0.518 102 N N 0.140 118.823 118.700 -0.029 0.000 2.204 102 N HA 0.315 5.055 4.740 -0.000 0.000 0.232 102 N C -0.310 175.166 175.510 -0.058 0.000 1.340 102 N CA 0.140 53.164 53.050 -0.042 0.000 0.883 102 N CB 0.815 39.272 38.487 -0.050 0.000 1.109 102 N HN 0.060 nan 8.380 nan 0.000 0.470 103 V N 0.035 119.905 119.914 -0.074 0.000 2.697 103 V HA 0.163 4.283 4.120 -0.000 0.000 0.296 103 V C -0.529 175.504 176.094 -0.103 0.000 1.140 103 V CA -0.618 61.631 62.300 -0.085 0.000 0.921 103 V CB 1.848 33.645 31.823 -0.044 0.000 1.036 103 V HN 0.594 nan 8.190 nan 0.000 0.438 104 Q N 2.444 122.141 119.800 -0.172 0.000 2.297 104 Q HA 0.648 4.988 4.340 -0.000 0.000 0.268 104 Q C -0.647 175.339 176.000 -0.022 0.000 1.045 104 Q CA -0.581 55.148 55.803 -0.123 0.000 0.861 104 Q CB 2.536 31.137 28.738 -0.229 0.000 1.344 104 Q HN 0.811 nan 8.270 nan 0.000 0.452 105 E N 0.681 120.898 120.200 0.028 0.000 2.227 105 E HA 0.430 4.780 4.350 -0.000 0.000 0.268 105 E C -1.374 175.278 176.600 0.086 0.000 0.990 105 E CA -0.790 55.639 56.400 0.048 0.000 0.856 105 E CB 1.585 31.300 29.700 0.025 0.000 1.159 105 E HN 0.402 nan 8.360 nan 0.000 0.401 106 V N 3.163 123.119 119.914 0.070 0.000 2.439 106 V HA 0.116 4.236 4.120 -0.000 0.000 0.282 106 V C -0.659 175.454 176.094 0.033 0.000 1.039 106 V CA -0.686 61.650 62.300 0.060 0.000 0.913 106 V CB 1.336 33.187 31.823 0.046 0.000 0.983 106 V HN 0.662 nan 8.190 nan 0.000 0.460 107 Q N 4.219 124.035 119.800 0.026 0.000 2.678 107 Q HA 0.379 4.719 4.340 -0.000 0.000 0.222 107 Q C 0.047 176.051 176.000 0.006 0.000 1.281 107 Q CA 0.189 56.001 55.803 0.015 0.000 0.994 107 Q CB -0.429 28.317 28.738 0.013 0.000 1.452 107 Q HN 0.779 nan 8.270 nan 0.000 0.570 108 N N 1.371 120.074 118.700 0.005 0.000 3.596 108 N HA -0.100 4.640 4.740 -0.000 0.000 0.265 108 N C -2.519 172.990 175.510 -0.001 0.000 1.939 108 N CA 0.030 53.080 53.050 0.000 0.000 2.197 108 N CB 0.215 38.701 38.487 -0.002 0.000 0.622 108 N HN 0.278 nan 8.380 nan 0.000 0.510 109 P HA 0.089 nan 4.420 nan 0.000 0.256 109 P C -0.240 177.054 177.300 -0.011 0.000 1.335 109 P CA 0.338 63.434 63.100 -0.007 0.000 0.808 109 P CB 0.090 31.784 31.700 -0.010 0.000 1.305 110 N N -0.502 118.193 118.700 -0.008 0.000 2.197 110 N HA 0.166 4.906 4.740 -0.000 0.000 0.201 110 N C 1.348 176.855 175.510 -0.004 0.000 1.148 110 N CA 0.192 53.238 53.050 -0.006 0.000 0.883 110 N CB 0.435 38.920 38.487 -0.003 0.000 1.012 110 N HN 0.259 nan 8.380 nan 0.000 0.507 111 L N -0.392 120.828 121.223 -0.005 0.000 2.664 111 L HA 0.239 4.579 4.340 -0.000 0.000 0.233 111 L C 0.782 177.648 176.870 -0.007 0.000 1.113 111 L CA 0.098 54.935 54.840 -0.004 0.000 0.896 111 L CB 0.399 42.454 42.059 -0.008 0.000 1.163 111 L HN -0.106 nan 8.230 nan 0.000 0.497 112 S N 0.671 116.364 115.700 -0.012 0.000 2.642 112 S HA 0.395 4.865 4.470 -0.000 0.000 0.309 112 S C 1.340 175.923 174.600 -0.028 0.000 1.125 112 S CA 0.057 58.245 58.200 -0.019 0.000 1.055 112 S CB 1.014 64.204 63.200 -0.016 0.000 1.157 112 S HN 0.295 nan 8.310 nan 0.000 0.513 113 A N 7.625 130.426 122.820 -0.032 0.000 1.896 113 A HA -0.054 4.266 4.320 -0.000 0.000 0.220 113 A C -0.468 177.060 177.584 -0.095 0.000 1.206 113 A CA 1.871 53.869 52.037 -0.065 0.000 0.647 113 A CB -1.961 16.992 19.000 -0.078 0.000 0.828 113 A HN 0.665 nan 8.150 nan 0.000 0.455 114 P HA -0.157 nan 4.420 nan 0.000 0.217 114 P C 1.319 178.587 177.300 -0.053 0.000 1.148 114 P CA 1.063 64.124 63.100 -0.064 0.000 0.834 114 P CB -0.084 31.604 31.700 -0.020 0.000 0.783 115 L N -1.817 119.382 121.223 -0.040 0.000 2.071 115 L HA -0.079 4.261 4.340 -0.000 0.000 0.201 115 L C 2.372 179.214 176.870 -0.047 0.000 1.076 115 L CA 0.875 55.698 54.840 -0.028 0.000 0.755 115 L CB -1.292 40.757 42.059 -0.017 0.000 0.915 115 L HN -0.206 nan 8.230 nan 0.000 0.445 116 V N 0.775 120.660 119.914 -0.049 0.000 2.277 116 V HA -0.393 3.727 4.120 -0.000 0.000 0.253 116 V C 2.779 178.827 176.094 -0.076 0.000 1.067 116 V CA 2.190 64.458 62.300 -0.052 0.000 1.047 116 V CB -1.260 30.538 31.823 -0.040 0.000 0.649 116 V HN 0.524 nan 8.190 nan 0.000 0.447 117 A N -1.043 121.713 122.820 -0.107 0.000 1.873 117 A HA -0.297 4.023 4.320 -0.000 0.000 0.215 117 A C 2.284 179.775 177.584 -0.155 0.000 1.186 117 A CA 2.008 53.953 52.037 -0.152 0.000 0.616 117 A CB -0.628 18.240 19.000 -0.220 0.000 0.823 117 A HN 0.595 nan 8.150 nan 0.000 0.442 118 Q N -0.869 118.857 119.800 -0.123 0.000 2.197 118 Q HA -0.278 4.062 4.340 -0.000 0.000 0.207 118 Q C 2.245 178.210 176.000 -0.057 0.000 0.984 118 Q CA 1.981 57.733 55.803 -0.084 0.000 0.869 118 Q CB -0.055 28.676 28.738 -0.012 0.000 0.906 118 Q HN 0.551 nan 8.270 nan 0.000 0.426 119 R N -0.296 120.165 120.500 -0.064 0.000 2.056 119 R HA -0.082 4.258 4.340 -0.000 0.000 0.227 119 R C 2.073 178.313 176.300 -0.100 0.000 1.149 119 R CA 1.881 57.938 56.100 -0.073 0.000 0.937 119 R CB -0.900 29.358 30.300 -0.069 0.000 0.835 119 R HN 0.151 nan 8.270 nan 0.000 0.430 120 V N 1.556 121.414 119.914 -0.094 0.000 2.380 120 V HA -0.269 3.851 4.120 -0.000 0.000 0.251 120 V C 2.410 178.445 176.094 -0.099 0.000 1.063 120 V CA 2.021 64.268 62.300 -0.089 0.000 1.055 120 V CB -1.190 30.593 31.823 -0.066 0.000 0.657 120 V HN 0.565 nan 8.190 nan 0.000 0.455 121 A N -0.606 122.143 122.820 -0.117 0.000 1.933 121 A HA -0.244 4.076 4.320 -0.000 0.000 0.218 121 A C 2.166 179.691 177.584 -0.098 0.000 1.175 121 A CA 1.868 53.830 52.037 -0.125 0.000 0.628 121 A CB -0.423 18.472 19.000 -0.176 0.000 0.814 121 A HN 0.626 nan 8.150 nan 0.000 0.444 122 E N -0.258 119.887 120.200 -0.093 0.000 2.013 122 E HA -0.282 4.068 4.350 -0.000 0.000 0.202 122 E C 2.309 178.817 176.600 -0.153 0.000 1.018 122 E CA 1.720 58.066 56.400 -0.091 0.000 0.834 122 E CB -0.334 29.305 29.700 -0.102 0.000 0.770 122 E HN 0.740 nan 8.360 nan 0.000 0.459 123 Q N 0.320 119.961 119.800 -0.265 0.000 2.118 123 Q HA -0.241 4.099 4.340 -0.000 0.000 0.211 123 Q C 2.345 178.280 176.000 -0.108 0.000 0.998 123 Q CA 1.659 57.207 55.803 -0.425 0.000 0.872 123 Q CB -0.471 27.969 28.738 -0.497 0.000 0.925 123 Q HN 0.399 nan 8.270 nan 0.000 0.414 124 I N 0.629 121.174 120.570 -0.042 0.000 2.315 124 I HA -0.291 3.879 4.170 -0.000 0.000 0.251 124 I C 1.995 178.123 176.117 0.018 0.000 1.125 124 I CA 1.314 62.628 61.300 0.024 0.000 1.392 124 I CB -0.213 37.788 38.000 0.002 0.000 1.065 124 I HN 0.282 nan 8.210 nan 0.000 0.424 125 E N 0.131 120.318 120.200 -0.020 0.000 2.170 125 E HA -0.076 4.274 4.350 -0.000 0.000 0.191 125 E C 2.193 178.802 176.600 0.015 0.000 0.981 125 E CA 0.360 56.746 56.400 -0.023 0.000 0.830 125 E CB 0.113 29.791 29.700 -0.037 0.000 0.775 125 E HN 0.345 nan 8.360 nan 0.000 0.470 126 R N 0.138 120.658 120.500 0.034 0.000 2.235 126 R HA 0.101 4.441 4.340 -0.000 0.000 0.213 126 R C 0.320 176.733 176.300 0.187 0.000 1.059 126 R CA 0.517 56.678 56.100 0.101 0.000 0.997 126 R CB 0.148 30.508 30.300 0.100 0.000 0.884 126 R HN 0.039 nan 8.270 nan 0.000 0.462 127 R N -2.445 118.171 120.500 0.192 0.000 3.613 127 R HA -0.119 4.221 4.340 -0.000 0.000 0.419 127 R C -0.632 175.820 176.300 0.253 0.000 1.059 127 R CA -0.000 56.215 56.100 0.191 0.000 0.984 127 R CB -2.041 28.340 30.300 0.134 0.000 1.692 127 R HN 0.004 nan 8.270 nan 0.000 0.504 128 F N 1.224 121.189 119.950 0.025 0.000 2.514 128 F HA 0.240 4.767 4.527 -0.000 0.000 0.309 128 F C 1.616 177.432 175.800 0.028 0.000 1.279 128 F CA 0.498 58.512 58.000 0.022 0.000 1.304 128 F CB 0.216 39.226 39.000 0.016 0.000 1.223 128 F HN 0.135 nan 8.300 nan 0.000 0.563 129 A N 1.002 123.923 122.820 0.169 0.000 2.310 129 A HA 0.454 4.774 4.320 -0.000 0.000 0.300 129 A C 0.855 178.516 177.584 0.129 0.000 1.269 129 A CA -0.552 51.546 52.037 0.101 0.000 0.909 129 A CB -0.044 18.979 19.000 0.038 0.000 1.144 129 A HN 0.601 nan 8.150 nan 0.000 0.540 130 V N 3.574 123.555 119.914 0.112 0.000 2.220 130 V HA -0.335 3.785 4.120 -0.000 0.000 0.250 130 V C 2.724 178.869 176.094 0.085 0.000 1.056 130 V CA 2.704 65.062 62.300 0.096 0.000 1.016 130 V CB -0.920 30.954 31.823 0.084 0.000 0.639 130 V HN 1.056 nan 8.190 nan 0.000 0.446 131 R N -0.161 120.385 120.500 0.076 0.000 2.133 131 R HA -0.240 4.100 4.340 -0.000 0.000 0.245 131 R C 2.487 178.830 176.300 0.072 0.000 1.137 131 R CA 2.460 58.603 56.100 0.072 0.000 0.947 131 R CB -0.536 29.799 30.300 0.058 0.000 0.865 131 R HN 0.468 nan 8.270 nan 0.000 0.437 132 R N -0.730 119.813 120.500 0.072 0.000 2.061 132 R HA -0.069 4.271 4.340 -0.000 0.000 0.230 132 R C 2.146 178.501 176.300 0.091 0.000 1.140 132 R CA 1.407 57.551 56.100 0.074 0.000 0.940 132 R CB -0.509 29.831 30.300 0.066 0.000 0.839 132 R HN 0.332 nan 8.270 nan 0.000 0.429 133 A N 1.488 124.382 122.820 0.123 0.000 1.929 133 A HA -0.262 4.058 4.320 -0.000 0.000 0.221 133 A C 2.151 179.776 177.584 0.067 0.000 1.211 133 A CA 2.223 54.333 52.037 0.122 0.000 0.657 133 A CB -0.837 18.238 19.000 0.125 0.000 0.827 133 A HN 0.439 nan 8.150 nan 0.000 0.462 134 I N -1.159 119.447 120.570 0.061 0.000 2.233 134 I HA -0.234 3.936 4.170 -0.000 0.000 0.243 134 I C 2.456 178.603 176.117 0.051 0.000 1.093 134 I CA 1.625 62.953 61.300 0.045 0.000 1.380 134 I CB -0.410 37.621 38.000 0.052 0.000 1.067 134 I HN 0.278 nan 8.210 nan 0.000 0.413 135 K N 0.699 121.137 120.400 0.062 0.000 2.103 135 K HA -0.222 4.098 4.320 -0.000 0.000 0.207 135 K C 2.178 178.810 176.600 0.052 0.000 1.048 135 K CA 1.481 57.805 56.287 0.061 0.000 0.930 135 K CB -0.168 32.368 32.500 0.061 0.000 0.716 135 K HN 0.461 nan 8.250 nan 0.000 0.444 136 Q N 0.296 120.128 119.800 0.054 0.000 1.965 136 Q HA -0.116 4.224 4.340 -0.000 0.000 0.200 136 Q C 2.342 178.363 176.000 0.036 0.000 0.981 136 Q CA 1.275 57.108 55.803 0.049 0.000 0.834 136 Q CB -0.333 28.443 28.738 0.063 0.000 0.900 136 Q HN 0.308 nan 8.270 nan 0.000 0.426 137 A N 1.056 123.893 122.820 0.029 0.000 1.870 137 A HA -0.260 4.060 4.320 -0.000 0.000 0.219 137 A C 2.439 180.033 177.584 0.018 0.000 1.224 137 A CA 2.302 54.347 52.037 0.013 0.000 0.650 137 A CB -1.365 17.636 19.000 0.001 0.000 0.836 137 A HN 0.240 nan 8.150 nan 0.000 0.454 138 V N -0.129 119.800 119.914 0.025 0.000 2.317 138 V HA -0.346 3.774 4.120 -0.000 0.000 0.251 138 V C 2.795 178.908 176.094 0.033 0.000 1.065 138 V CA 2.347 64.666 62.300 0.030 0.000 1.049 138 V CB -0.875 30.971 31.823 0.040 0.000 0.651 138 V HN 0.581 nan 8.190 nan 0.000 0.450 139 Q N -0.018 119.802 119.800 0.033 0.000 1.967 139 Q HA -0.200 4.140 4.340 -0.000 0.000 0.202 139 Q C 2.463 178.477 176.000 0.024 0.000 0.985 139 Q CA 1.890 57.711 55.803 0.031 0.000 0.839 139 Q CB -0.444 28.313 28.738 0.032 0.000 0.906 139 Q HN 0.622 nan 8.270 nan 0.000 0.423 140 R N -0.327 120.186 120.500 0.020 0.000 2.159 140 R HA -0.206 4.134 4.340 -0.000 0.000 0.249 140 R C 2.374 178.681 176.300 0.012 0.000 1.136 140 R CA 2.054 58.162 56.100 0.014 0.000 0.951 140 R CB -0.961 29.344 30.300 0.008 0.000 0.876 140 R HN 0.121 nan 8.270 nan 0.000 0.440 141 V N 0.714 120.636 119.914 0.014 0.000 2.295 141 V HA -0.257 3.863 4.120 -0.000 0.000 0.246 141 V C 2.349 178.454 176.094 0.019 0.000 1.049 141 V CA 1.671 63.981 62.300 0.016 0.000 1.024 141 V CB -0.382 31.455 31.823 0.023 0.000 0.648 141 V HN 0.303 nan 8.190 nan 0.000 0.447 142 M N -0.593 119.022 119.600 0.025 0.000 2.254 142 M HA -0.088 4.392 4.480 -0.000 0.000 0.265 142 M C 2.090 178.400 176.300 0.018 0.000 1.066 142 M CA 1.362 56.678 55.300 0.027 0.000 1.123 142 M CB -1.092 31.529 32.600 0.035 0.000 1.388 142 M HN 0.471 nan 8.290 nan 0.000 0.425 143 E N 0.493 120.702 120.200 0.016 0.000 2.028 143 E HA -0.069 4.281 4.350 -0.000 0.000 0.190 143 E C 0.897 177.501 176.600 0.006 0.000 0.984 143 E CA 1.190 57.598 56.400 0.012 0.000 0.800 143 E CB -0.054 29.653 29.700 0.013 0.000 0.758 143 E HN 0.449 nan 8.360 nan 0.000 0.448 144 S N 0.908 116.611 115.700 0.005 0.000 4.085 144 S HA 0.400 4.870 4.470 -0.000 0.000 0.189 144 S C 0.608 175.205 174.600 -0.005 0.000 1.392 144 S CA -0.162 58.038 58.200 0.000 0.000 0.972 144 S CB -0.276 62.924 63.200 0.000 0.000 1.482 144 S HN 0.466 nan 8.310 nan 0.000 0.446 145 G N 0.821 109.617 108.800 -0.008 0.000 2.642 145 G HA2 0.318 4.278 3.960 -0.000 0.000 0.231 145 G HA3 0.318 4.278 3.960 -0.000 0.000 0.231 145 G C -0.103 174.785 174.900 -0.020 0.000 1.338 145 G CA -0.405 44.683 45.100 -0.019 0.000 0.883 145 G HN 2.267 nan 8.290 nan 0.000 0.570 146 A N -2.095 120.698 122.820 -0.045 0.000 2.435 146 A HA 0.197 4.517 4.320 -0.000 0.000 0.686 146 A C 0.693 178.243 177.584 -0.057 0.000 0.138 146 A CA 1.371 53.377 52.037 -0.052 0.000 0.024 146 A CB -1.173 17.827 19.000 0.000 0.000 3.974 146 A HN 1.634 nan 8.150 nan 0.000 0.548 147 K N 0.743 121.048 120.400 -0.159 0.000 2.487 147 K HA 0.304 4.624 4.320 -0.000 0.000 0.192 147 K C 1.007 177.704 176.600 0.163 0.000 1.027 147 K CA 0.958 57.180 56.287 -0.109 0.000 1.054 147 K CB 0.299 32.536 32.500 -0.439 0.000 0.824 147 K HN 1.784 nan 8.250 nan 0.000 0.510 148 G N -0.175 108.740 108.800 0.191 0.000 2.377 148 G HA2 0.535 4.495 3.960 -0.000 0.000 0.297 148 G HA3 0.535 4.495 3.960 -0.000 0.000 0.297 148 G C -1.981 173.043 174.900 0.206 0.000 1.547 148 G CA -0.332 44.925 45.100 0.260 0.000 0.833 148 G HN 0.117 nan 8.290 nan 0.000 0.583 149 A N 0.164 123.070 122.820 0.143 0.000 2.601 149 A HA 0.967 5.287 4.320 -0.000 0.000 0.291 149 A C -1.056 176.561 177.584 0.055 0.000 1.075 149 A CA -0.212 51.892 52.037 0.112 0.000 0.671 149 A CB 2.174 21.223 19.000 0.082 0.000 1.277 149 A HN 1.602 nan 8.150 nan 0.000 0.417 150 K N 1.028 121.449 120.400 0.036 0.000 2.582 150 K HA 0.539 4.859 4.320 -0.000 0.000 0.259 150 K C -1.940 174.629 176.600 -0.051 0.000 0.973 150 K CA -0.470 55.767 56.287 -0.083 0.000 0.880 150 K CB 1.602 33.946 32.500 -0.259 0.000 1.310 150 K HN 0.678 nan 8.250 nan 0.000 0.443 151 V N 4.612 124.480 119.914 -0.076 0.000 2.975 151 V HA 0.671 4.791 4.120 -0.000 0.000 0.318 151 V C -0.101 175.924 176.094 -0.116 0.000 1.077 151 V CA -0.801 61.474 62.300 -0.042 0.000 1.000 151 V CB 1.693 33.503 31.823 -0.022 0.000 1.066 151 V HN 0.715 nan 8.190 nan 0.000 0.452 152 I N 1.287 121.821 120.570 -0.061 0.000 2.685 152 I HA 0.419 4.589 4.170 -0.000 0.000 0.289 152 I C -1.109 175.009 176.117 0.001 0.000 1.292 152 I CA -0.419 60.841 61.300 -0.068 0.000 1.050 152 I CB 2.244 40.187 38.000 -0.095 0.000 1.301 152 I HN 0.263 nan 8.210 nan 0.000 0.425 153 V N 4.112 124.041 119.914 0.024 0.000 2.881 153 V HA 0.477 4.597 4.120 -0.000 0.000 0.316 153 V C 0.570 176.706 176.094 0.069 0.000 1.070 153 V CA -0.281 62.042 62.300 0.037 0.000 0.976 153 V CB 2.103 33.949 31.823 0.037 0.000 1.038 153 V HN 0.956 nan 8.190 nan 0.000 0.446 154 S N 2.735 118.482 115.700 0.079 0.000 2.071 154 S HA 0.512 4.982 4.470 -0.000 0.000 0.187 154 S C 0.418 175.071 174.600 0.088 0.000 1.376 154 S CA 0.314 58.571 58.200 0.095 0.000 1.398 154 S CB 0.014 63.280 63.200 0.110 0.000 0.641 154 S HN 1.290 nan 8.310 nan 0.000 0.392 155 G N -2.424 106.430 108.800 0.090 0.000 2.605 155 G HA2 0.632 4.592 3.960 -0.000 0.000 0.296 155 G HA3 0.632 4.592 3.960 -0.000 0.000 0.296 155 G C -0.402 174.555 174.900 0.095 0.000 1.304 155 G CA -0.946 44.203 45.100 0.081 0.000 0.941 155 G HN 0.579 nan 8.290 nan 0.000 0.475 156 R N -1.112 119.429 120.500 0.068 0.000 2.911 156 R HA -0.134 4.206 4.340 -0.000 0.000 0.496 156 R C 0.443 176.764 176.300 0.035 0.000 0.676 156 R CA 0.026 56.151 56.100 0.043 0.000 1.292 156 R CB -1.738 28.656 30.300 0.156 0.000 2.027 156 R HN 0.612 nan 8.270 nan 0.000 0.411 157 I N 1.471 122.080 120.570 0.064 0.000 3.089 157 I HA -0.221 3.949 4.170 -0.000 0.000 0.321 157 I C 1.696 177.829 176.117 0.027 0.000 1.222 157 I CA 2.186 63.529 61.300 0.071 0.000 1.452 157 I CB 0.048 38.084 38.000 0.060 0.000 1.321 157 I HN 0.610 nan 8.210 nan 0.000 0.539 158 G N 4.303 113.142 108.800 0.065 0.000 2.212 158 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.266 158 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.266 158 G C 0.994 175.845 174.900 -0.082 0.000 0.978 158 G CA 0.205 45.320 45.100 0.026 0.000 0.632 158 G HN 1.784 nan 8.290 nan 0.000 0.537 159 G N -1.116 107.498 108.800 -0.310 0.000 2.179 159 G HA2 0.277 4.237 3.960 -0.000 0.000 0.220 159 G HA3 0.277 4.237 3.960 -0.000 0.000 0.220 159 G C 0.802 175.321 174.900 -0.634 0.000 0.990 159 G CA 1.020 45.502 45.100 -1.029 0.000 0.646 159 G HN 2.295 nan 8.290 nan 0.000 0.517 160 A N 0.379 123.010 122.820 -0.314 0.000 2.567 160 A HA 0.494 4.814 4.320 -0.000 0.000 0.240 160 A C 1.202 178.685 177.584 -0.169 0.000 1.053 160 A CA 1.455 53.384 52.037 -0.179 0.000 0.755 160 A CB 0.174 19.118 19.000 -0.092 0.000 0.978 160 A HN 0.682 nan 8.150 nan 0.000 0.507 161 E N 0.992 121.119 120.200 -0.121 0.000 2.204 161 E HA -0.165 4.185 4.350 -0.000 0.000 0.195 161 E C 0.437 177.012 176.600 -0.042 0.000 0.990 161 E CA 0.839 57.193 56.400 -0.077 0.000 0.821 161 E CB 0.138 29.808 29.700 -0.051 0.000 0.750 161 E HN 0.655 nan 8.360 nan 0.000 0.477 162 Q N 0.593 120.370 119.800 -0.037 0.000 2.368 162 Q HA 0.332 4.672 4.340 -0.000 0.000 0.256 162 Q C -1.245 174.752 176.000 -0.005 0.000 0.980 162 Q CA -0.331 55.463 55.803 -0.014 0.000 0.887 162 Q CB 1.357 30.088 28.738 -0.011 0.000 1.221 162 Q HN 0.258 nan 8.270 nan 0.000 0.458 163 A N 4.867 127.694 122.820 0.012 0.000 2.540 163 A HA 0.248 4.568 4.320 -0.000 0.000 0.239 163 A C 0.199 177.803 177.584 0.033 0.000 1.061 163 A CA 0.412 52.467 52.037 0.030 0.000 0.758 163 A CB 0.371 19.398 19.000 0.044 0.000 0.991 163 A HN 0.825 nan 8.150 nan 0.000 0.502 164 R N 0.418 120.944 120.500 0.043 0.000 3.415 164 R HA 0.834 5.174 4.340 -0.000 0.000 0.229 164 R C -1.216 175.125 176.300 0.069 0.000 1.651 164 R CA -0.802 55.327 56.100 0.048 0.000 0.998 164 R CB 1.087 31.411 30.300 0.041 0.000 1.805 164 R HN 0.548 nan 8.270 nan 0.000 0.534 165 T N 1.101 115.705 114.554 0.084 0.000 4.054 165 T HA 0.130 4.480 4.350 -0.000 0.000 0.353 165 T C -1.571 173.216 174.700 0.146 0.000 0.979 165 T CA -0.636 61.530 62.100 0.110 0.000 1.047 165 T CB 1.748 70.689 68.868 0.121 0.000 1.121 165 T HN 0.321 nan 8.240 nan 0.000 0.469 166 E N 1.241 121.522 120.200 0.135 0.000 2.313 166 E HA 0.557 4.907 4.350 -0.000 0.000 0.272 166 E C -0.414 176.321 176.600 0.225 0.000 1.038 166 E CA -0.324 56.176 56.400 0.166 0.000 0.863 166 E CB 0.868 30.638 29.700 0.116 0.000 1.060 166 E HN 0.550 nan 8.360 nan 0.000 0.402 167 W N 2.398 123.707 121.300 0.014 0.000 3.165 167 W HA 0.581 5.241 4.660 -0.000 0.000 0.637 167 W C -0.252 176.272 176.519 0.009 0.000 2.417 167 W CA 0.998 58.347 57.345 0.006 0.000 1.021 167 W CB -0.334 29.124 29.460 -0.004 0.000 3.008 167 W HN 0.593 nan 8.180 nan 0.000 0.621 168 A N 0.226 123.298 122.820 0.421 0.000 2.434 168 A HA 0.384 4.704 4.320 -0.000 0.000 0.686 168 A C -0.667 176.958 177.584 0.068 0.000 0.139 168 A CA -0.095 52.076 52.037 0.223 0.000 0.030 168 A CB -1.772 17.296 19.000 0.114 0.000 3.972 168 A HN 1.702 nan 8.150 nan 0.000 0.548 169 A N 2.385 125.298 122.820 0.155 0.000 2.577 169 A HA 0.865 5.185 4.320 -0.000 0.000 0.297 169 A C -0.728 176.927 177.584 0.118 0.000 1.060 169 A CA 0.545 52.608 52.037 0.044 0.000 0.697 169 A CB 1.346 20.281 19.000 -0.109 0.000 1.281 169 A HN 2.075 nan 8.150 nan 0.000 0.402 170 Q N 0.923 120.771 119.800 0.079 0.000 2.416 170 Q HA 0.588 4.928 4.340 -0.000 0.000 0.281 170 Q C 0.091 176.146 176.000 0.092 0.000 1.067 170 Q CA 0.081 55.937 55.803 0.088 0.000 0.809 170 Q CB 2.117 30.900 28.738 0.075 0.000 1.418 170 Q HN 2.747 nan 8.270 nan 0.000 0.411 171 G N 2.530 111.386 108.800 0.094 0.000 3.222 171 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.685 171 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.685 171 G C -0.762 174.222 174.900 0.140 0.000 1.498 171 G CA -0.127 45.043 45.100 0.117 0.000 1.195 171 G HN 0.719 nan 8.290 nan 0.000 0.602 172 R N -0.385 120.204 120.500 0.149 0.000 2.489 172 R HA 0.105 4.445 4.340 -0.000 0.000 0.287 172 R C 0.290 176.602 176.300 0.020 0.000 0.902 172 R CA 0.782 56.928 56.100 0.078 0.000 1.136 172 R CB 0.091 30.445 30.300 0.090 0.000 0.872 172 R HN 0.588 nan 8.270 nan 0.000 0.421 173 V N 5.161 125.010 119.914 -0.109 0.000 2.502 173 V HA 0.120 4.240 4.120 -0.000 0.000 0.261 173 V C -1.867 174.110 176.094 -0.195 0.000 0.996 173 V CA -1.246 60.972 62.300 -0.136 0.000 1.095 173 V CB 1.050 32.849 31.823 -0.040 0.000 1.325 173 V HN 0.738 nan 8.190 nan 0.000 0.574 174 P HA 0.209 nan 4.420 nan 0.000 0.270 174 P C 0.568 177.828 177.300 -0.067 0.000 1.242 174 P CA 0.202 63.182 63.100 -0.199 0.000 0.768 174 P CB 1.554 33.093 31.700 -0.268 0.000 0.820 175 L N 2.372 123.630 121.223 0.058 0.000 2.554 175 L HA 0.034 4.374 4.340 -0.000 0.000 0.225 175 L C 1.616 178.619 176.870 0.223 0.000 1.104 175 L CA 0.459 55.392 54.840 0.155 0.000 0.866 175 L CB -0.478 41.670 42.059 0.149 0.000 1.047 175 L HN 0.433 nan 8.230 nan 0.000 0.468 176 H N -1.490 117.594 119.070 0.023 0.000 2.520 176 H HA 0.034 4.590 4.556 -0.000 0.000 0.279 176 H C 1.008 176.412 175.328 0.126 0.000 0.990 176 H CA 0.285 56.368 56.048 0.059 0.000 1.288 176 H CB 0.346 30.110 29.762 0.004 0.000 1.446 176 H HN -0.089 nan 8.280 nan 0.000 0.538 177 T N 1.941 116.603 114.554 0.180 0.000 2.978 177 T HA 0.064 4.414 4.350 -0.000 0.000 0.278 177 T C 0.021 174.781 174.700 0.102 0.000 0.945 177 T CA -0.499 61.664 62.100 0.105 0.000 1.070 177 T CB -0.821 68.062 68.868 0.025 0.000 0.948 177 T HN 0.091 nan 8.240 nan 0.000 0.617 178 L N 6.902 128.183 121.223 0.098 0.000 2.388 178 L HA 0.388 4.728 4.340 -0.000 0.000 0.252 178 L C 1.241 178.075 176.870 -0.061 0.000 1.357 178 L CA 0.600 55.407 54.840 -0.056 0.000 1.214 178 L CB -0.754 41.169 42.059 -0.226 0.000 1.392 178 L HN 0.705 nan 8.230 nan 0.000 0.432 179 R N 1.273 121.768 120.500 -0.008 0.000 1.699 179 R HA 0.045 4.385 4.340 -0.000 0.000 0.038 179 R C 1.375 177.722 176.300 0.077 0.000 0.814 179 R CA 0.837 56.946 56.100 0.015 0.000 3.302 179 R CB -0.616 29.700 30.300 0.026 0.000 0.898 179 R HN 0.402 nan 8.270 nan 0.000 0.560 180 A N 2.225 125.111 122.820 0.111 0.000 1.859 180 A HA -0.162 4.158 4.320 -0.000 0.000 0.218 180 A C 0.578 178.351 177.584 0.314 0.000 1.209 180 A CA 2.146 54.339 52.037 0.260 0.000 0.639 180 A CB -0.627 18.409 19.000 0.059 0.000 0.835 180 A HN 0.702 nan 8.150 nan 0.000 0.450 181 N N -2.852 115.974 118.700 0.210 0.000 3.174 181 N HA -0.060 4.680 4.740 -0.000 0.000 0.262 181 N C -1.583 174.078 175.510 0.251 0.000 1.657 181 N CA 0.572 53.723 53.050 0.168 0.000 1.671 181 N CB -1.545 37.011 38.487 0.116 0.000 0.798 181 N HN 0.345 nan 8.380 nan 0.000 0.491 182 I N 2.333 123.022 120.570 0.199 0.000 2.468 182 I HA 0.318 4.488 4.170 -0.000 0.000 0.285 182 I C -0.013 176.196 176.117 0.154 0.000 1.039 182 I CA -0.612 60.825 61.300 0.228 0.000 1.074 182 I CB 1.557 39.715 38.000 0.263 0.000 1.228 182 I HN 0.466 nan 8.210 nan 0.000 0.436 183 D N 5.001 125.473 120.400 0.121 0.000 2.389 183 D HA 0.124 4.764 4.640 -0.000 0.000 0.247 183 D C -1.260 175.089 176.300 0.082 0.000 1.128 183 D CA 0.437 54.486 54.000 0.081 0.000 0.884 183 D CB 0.614 41.437 40.800 0.038 0.000 1.194 183 D HN 0.424 nan 8.370 nan 0.000 0.441 184 Y N 1.636 121.880 120.300 -0.093 0.000 2.499 184 Y HA 0.633 5.183 4.550 -0.000 0.000 0.347 184 Y C -0.539 175.282 175.900 -0.132 0.000 0.987 184 Y CA -0.607 57.347 58.100 -0.243 0.000 1.044 184 Y CB 1.999 40.231 38.460 -0.380 0.000 1.245 184 Y HN 0.400 nan 8.280 nan 0.000 0.461 185 G N 4.339 112.580 108.800 -0.932 0.000 2.746 185 G HA2 0.417 4.377 3.960 -0.000 0.000 0.297 185 G HA3 0.417 4.377 3.960 -0.000 0.000 0.297 185 G C -2.335 172.162 174.900 -0.672 0.000 1.426 185 G CA -0.638 44.118 45.100 -0.573 0.000 0.989 185 G HN 0.649 nan 8.290 nan 0.000 0.520 186 F N 1.515 121.186 119.950 -0.465 0.000 2.390 186 F HA 0.863 5.390 4.527 -0.000 0.000 0.314 186 F C 0.359 176.055 175.800 -0.174 0.000 1.012 186 F CA -0.438 57.386 58.000 -0.294 0.000 1.122 186 F CB 1.650 40.588 39.000 -0.104 0.000 1.829 186 F HN 1.231 nan 8.300 nan 0.000 0.557 187 A N 1.869 123.910 122.820 -1.298 0.000 1.518 187 A HA 0.325 4.645 4.320 -0.000 0.000 0.231 187 A C -1.321 175.538 177.584 -1.208 0.000 0.946 187 A CA -0.678 50.839 52.037 -0.868 0.000 0.693 187 A CB -0.784 17.932 19.000 -0.473 0.000 0.601 187 A HN 0.762 nan 8.150 nan 0.000 0.324 188 L N 1.145 121.969 121.223 -0.666 0.000 2.767 188 L HA 0.757 5.097 4.340 -0.000 0.000 0.157 188 L C 1.148 177.870 176.870 -0.246 0.000 1.227 188 L CA 0.465 55.096 54.840 -0.350 0.000 1.557 188 L CB 0.703 42.725 42.059 -0.061 0.000 2.290 188 L HN 1.797 nan 8.230 nan 0.000 0.495 189 A N 0.436 123.176 122.820 -0.133 0.000 1.662 189 A HA 0.207 4.527 4.320 -0.000 0.000 0.241 189 A C -0.413 177.117 177.584 -0.090 0.000 1.562 189 A CA -0.617 51.353 52.037 -0.112 0.000 1.589 189 A CB -0.217 18.722 19.000 -0.103 0.000 0.821 189 A HN 0.549 nan 8.150 nan 0.000 0.767 190 R N 0.355 120.802 120.500 -0.088 0.000 2.817 190 R HA 0.467 4.807 4.340 -0.000 0.000 0.264 190 R C 0.039 176.257 176.300 -0.137 0.000 1.009 190 R CA 1.078 57.123 56.100 -0.090 0.000 1.133 190 R CB 0.451 30.706 30.300 -0.076 0.000 1.013 190 R HN 0.588 nan 8.270 nan 0.000 0.453 191 T N -0.451 113.985 114.554 -0.196 0.000 2.821 191 T HA 0.106 4.456 4.350 -0.000 0.000 0.306 191 T C 0.824 175.303 174.700 -0.369 0.000 1.313 191 T CA -0.686 61.197 62.100 -0.361 0.000 1.012 191 T CB 1.817 70.296 68.868 -0.649 0.000 1.298 191 T HN 0.603 nan 8.240 nan 0.000 0.502 192 T N 1.054 115.357 114.554 -0.418 0.000 2.720 192 T HA -0.140 4.210 4.350 -0.000 0.000 0.268 192 T C 1.476 176.090 174.700 -0.143 0.000 1.037 192 T CA 1.967 63.943 62.100 -0.207 0.000 1.144 192 T CB -0.407 68.414 68.868 -0.078 0.000 0.864 192 T HN 0.778 nan 8.240 nan 0.000 0.444 193 Y N 0.446 120.755 120.300 0.016 0.000 2.467 193 Y HA 0.637 5.187 4.550 -0.000 0.000 0.250 193 Y C 0.735 176.645 175.900 0.017 0.000 1.155 193 Y CA -0.838 57.272 58.100 0.016 0.000 1.249 193 Y CB 0.027 38.497 38.460 0.017 0.000 1.146 193 Y HN 0.261 nan 8.280 nan 0.000 0.524 194 G N -0.278 108.450 108.800 -0.120 0.000 2.345 194 G HA2 0.270 4.230 3.960 -0.000 0.000 0.310 194 G HA3 0.270 4.230 3.960 -0.000 0.000 0.310 194 G C -1.633 173.245 174.900 -0.037 0.000 1.476 194 G CA -0.691 44.416 45.100 0.013 0.000 0.978 194 G HN 0.152 nan 8.290 nan 0.000 0.656 195 V N 1.129 121.051 119.914 0.013 0.000 2.811 195 V HA 0.576 4.696 4.120 -0.000 0.000 0.302 195 V C 0.871 176.999 176.094 0.055 0.000 1.063 195 V CA -0.126 62.184 62.300 0.016 0.000 1.088 195 V CB 1.019 32.865 31.823 0.039 0.000 0.982 195 V HN 0.669 nan 8.190 nan 0.000 0.485 196 L N 2.159 123.405 121.223 0.038 0.000 2.277 196 L HA 0.892 5.232 4.340 -0.000 0.000 0.254 196 L C 0.186 177.081 176.870 0.042 0.000 1.044 196 L CA -0.595 54.279 54.840 0.058 0.000 0.842 196 L CB 2.405 44.492 42.059 0.047 0.000 1.422 196 L HN 0.786 nan 8.230 nan 0.000 0.422 197 G N 0.165 108.998 108.800 0.057 0.000 2.662 197 G HA2 0.616 4.576 3.960 -0.000 0.000 0.302 197 G HA3 0.616 4.576 3.960 -0.000 0.000 0.302 197 G C -1.488 173.377 174.900 -0.058 0.000 1.389 197 G CA -0.268 44.857 45.100 0.041 0.000 0.998 197 G HN 0.214 nan 8.290 nan 0.000 0.502 198 V N 1.427 121.131 119.914 -0.350 0.000 2.628 198 V HA 0.646 4.766 4.120 -0.000 0.000 0.306 198 V C -0.210 175.769 176.094 -0.192 0.000 1.045 198 V CA -0.918 61.246 62.300 -0.227 0.000 0.905 198 V CB 1.851 33.522 31.823 -0.255 0.000 0.997 198 V HN 0.716 nan 8.190 nan 0.000 0.436 199 K N 2.343 122.709 120.400 -0.058 0.000 2.427 199 K HA 0.853 5.173 4.320 -0.000 0.000 0.252 199 K C -0.983 175.579 176.600 -0.063 0.000 0.931 199 K CA -0.553 55.689 56.287 -0.074 0.000 0.793 199 K CB 2.661 35.260 32.500 0.164 0.000 1.211 199 K HN 0.853 nan 8.250 nan 0.000 0.426 200 A N 2.637 125.319 122.820 -0.229 0.000 2.356 200 A HA 0.682 5.002 4.320 -0.000 0.000 0.310 200 A C -1.776 175.763 177.584 -0.075 0.000 1.075 200 A CA -0.600 51.398 52.037 -0.065 0.000 0.746 200 A CB 0.621 19.556 19.000 -0.109 0.000 1.221 200 A HN 0.592 nan 8.150 nan 0.000 0.443 201 Y N 1.282 121.556 120.300 -0.043 0.000 2.376 201 Y HA 0.642 5.192 4.550 -0.000 0.000 0.340 201 Y C -0.084 175.846 175.900 0.049 0.000 0.965 201 Y CA -1.049 57.078 58.100 0.045 0.000 1.078 201 Y CB 1.874 40.366 38.460 0.053 0.000 1.193 201 Y HN 0.508 nan 8.280 nan 0.000 0.452 202 I N 4.645 125.342 120.570 0.211 0.000 2.493 202 I HA 0.174 4.344 4.170 -0.000 0.000 0.279 202 I C -1.118 175.140 176.117 0.236 0.000 1.045 202 I CA -0.719 60.685 61.300 0.173 0.000 1.106 202 I CB 1.088 39.140 38.000 0.087 0.000 1.216 202 I HN 0.380 nan 8.210 nan 0.000 0.459 203 F N 9.154 129.152 119.950 0.080 0.000 2.438 203 F HA 0.628 5.155 4.527 -0.000 0.000 0.356 203 F C -0.739 175.089 175.800 0.046 0.000 1.099 203 F CA -1.017 57.025 58.000 0.069 0.000 1.185 203 F CB 0.742 39.782 39.000 0.067 0.000 1.115 203 F HN 0.294 nan 8.300 nan 0.000 0.526 204 L N 4.265 125.315 121.223 -0.289 0.000 2.528 204 L HA 0.828 5.168 4.340 -0.000 0.000 0.267 204 L C -0.278 176.342 176.870 -0.418 0.000 0.961 204 L CA -0.774 53.829 54.840 -0.395 0.000 0.866 204 L CB 1.138 43.114 42.059 -0.137 0.000 1.248 204 L HN 1.030 nan 8.230 nan 0.000 0.404 205 G N 1.040 109.512 108.800 -0.548 0.000 2.978 205 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.686 205 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.686 205 G C -0.005 174.808 174.900 -0.145 0.000 1.288 205 G CA 0.468 45.394 45.100 -0.290 0.000 1.026 205 G HN 1.101 nan 8.290 nan 0.000 0.587 206 E N 0.727 120.938 120.200 0.019 0.000 2.110 206 E HA 0.226 4.576 4.350 -0.000 0.000 0.194 206 E C 1.941 178.620 176.600 0.131 0.000 0.944 206 E CA 0.349 56.887 56.400 0.230 0.000 0.899 206 E CB 0.142 30.026 29.700 0.307 0.000 0.907 206 E HN 0.617 nan 8.360 nan 0.000 0.473 207 V N 0.000 119.962 119.914 0.080 0.000 2.409 207 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 207 V CA 0.000 62.332 62.300 0.053 0.000 1.235 207 V CB 0.000 31.844 31.823 0.035 0.000 1.184 207 V HN 0.000 nan 8.190 nan 0.000 0.556