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 1ibm_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 0.000 174.892 174.900 -0.013 0.000 0.946 2 G CA 0.000 45.098 45.100 -0.003 0.000 0.502 3 N N 0.067 118.759 118.700 -0.013 0.000 2.938 3 N HA 0.706 5.446 4.740 0.000 0.000 0.335 3 N C -0.577 174.907 175.510 -0.043 0.000 1.358 3 N CA -0.863 52.170 53.050 -0.028 0.000 0.812 3 N CB 1.037 39.513 38.487 -0.019 0.000 1.233 3 N HN 0.013 nan 8.380 nan 0.000 0.593 4 K N -0.299 120.055 120.400 -0.077 0.000 7.265 4 K HA -0.170 4.150 4.320 0.000 0.000 0.656 4 K C -1.096 175.431 176.600 -0.123 0.000 2.578 4 K CA 0.247 56.465 56.287 -0.116 0.000 1.945 4 K CB -0.715 31.747 32.500 -0.063 0.000 2.193 4 K HN 0.566 nan 8.250 nan 0.000 0.248 5 I N -0.472 119.984 120.570 -0.191 0.000 2.924 5 I HA 0.348 4.518 4.170 0.000 0.000 0.316 5 I C 0.592 176.627 176.117 -0.136 0.000 1.014 5 I CA -0.764 60.448 61.300 -0.147 0.000 1.106 5 I CB 0.601 38.507 38.000 -0.156 0.000 1.311 5 I HN 0.487 nan 8.210 nan 0.000 0.502 6 H N 5.147 124.082 119.070 -0.224 0.000 3.184 6 H HA 0.137 4.693 4.556 0.000 0.000 0.274 6 H C -1.687 173.503 175.328 -0.231 0.000 0.962 6 H CA -1.209 54.623 56.048 -0.359 0.000 1.441 6 H CB 0.553 30.125 29.762 -0.316 0.000 1.518 6 H HN 0.404 nan 8.280 nan 0.000 0.539 7 P HA -0.221 nan 4.420 nan 0.000 0.218 7 P C 1.138 178.342 177.300 -0.159 0.000 1.146 7 P CA 1.423 64.413 63.100 -0.182 0.000 0.813 7 P CB 0.417 32.037 31.700 -0.134 0.000 0.778 8 I N -0.131 120.190 120.570 -0.415 0.000 2.260 8 I HA -0.047 4.123 4.170 0.000 0.000 0.237 8 I C 2.857 178.947 176.117 -0.045 0.000 1.075 8 I CA 1.439 62.633 61.300 -0.177 0.000 1.376 8 I CB -1.570 36.366 38.000 -0.107 0.000 1.107 8 I HN -0.054 nan 8.210 nan 0.000 0.420 9 G N 1.002 109.906 108.800 0.173 0.000 2.507 9 G HA2 -0.342 3.618 3.960 0.000 0.000 0.221 9 G HA3 -0.342 3.618 3.960 0.000 0.000 0.221 9 G C 1.626 176.533 174.900 0.010 0.000 1.119 9 G CA 0.867 45.986 45.100 0.031 0.000 0.751 9 G HN 0.311 nan 8.290 nan 0.000 0.574 10 F N 1.010 120.897 119.950 -0.105 0.000 2.146 10 F HA 0.151 4.678 4.527 0.000 0.000 0.298 10 F C 2.493 178.227 175.800 -0.109 0.000 1.096 10 F CA 1.083 59.019 58.000 -0.106 0.000 1.275 10 F CB -0.046 38.884 39.000 -0.117 0.000 1.008 10 F HN 0.024 nan 8.300 nan 0.000 0.480 11 R N -0.006 120.344 120.500 -0.249 0.000 2.334 11 R HA 0.151 4.491 4.340 0.000 0.000 0.216 11 R C 2.152 178.278 176.300 -0.289 0.000 0.905 11 R CA -0.118 55.778 56.100 -0.339 0.000 1.064 11 R CB -0.188 29.997 30.300 -0.191 0.000 1.046 11 R HN 0.359 nan 8.270 nan 0.000 0.508 12 L N -0.248 120.782 121.223 -0.322 0.000 2.103 12 L HA -0.234 4.106 4.340 0.000 0.000 0.215 12 L C 2.134 178.696 176.870 -0.514 0.000 1.080 12 L CA 1.731 56.252 54.840 -0.531 0.000 0.764 12 L CB -0.485 41.173 42.059 -0.667 0.000 0.890 12 L HN 0.407 nan 8.230 nan 0.000 0.435 13 G N -0.718 107.920 108.800 -0.270 0.000 2.432 13 G HA2 -0.114 3.846 3.960 0.000 0.000 0.219 13 G HA3 -0.114 3.846 3.960 0.000 0.000 0.219 13 G C 0.977 175.852 174.900 -0.040 0.000 1.135 13 G CA 0.578 45.637 45.100 -0.068 0.000 0.767 13 G HN 0.187 nan 8.290 nan 0.000 0.550 14 I N -1.116 119.385 120.570 -0.115 0.000 3.767 14 I HA 0.197 4.367 4.170 0.000 0.000 0.276 14 I C 1.583 177.649 176.117 -0.085 0.000 1.128 14 I CA 0.395 61.654 61.300 -0.069 0.000 1.212 14 I CB -0.142 37.814 38.000 -0.073 0.000 1.369 14 I HN 0.147 nan 8.210 nan 0.000 0.459 15 T N 0.690 115.211 114.554 -0.054 0.000 2.654 15 T HA -0.252 4.098 4.350 0.000 0.000 0.397 15 T C 0.236 174.902 174.700 -0.057 0.000 0.774 15 T CA 1.055 63.131 62.100 -0.040 0.000 3.569 15 T CB -0.968 67.887 68.868 -0.022 0.000 0.967 15 T HN 0.763 nan 8.240 nan 0.000 0.323 16 R N -0.339 120.118 120.500 -0.072 0.000 6.214 16 R HA 0.222 4.562 4.340 0.000 0.000 0.254 16 R C -2.163 174.054 176.300 -0.137 0.000 0.907 16 R CA -0.298 55.744 56.100 -0.097 0.000 1.634 16 R CB 0.485 30.707 30.300 -0.131 0.000 1.185 16 R HN 0.321 nan 8.270 nan 0.000 0.764 17 D N 2.840 123.215 120.400 -0.042 0.000 2.326 17 D HA 0.332 4.972 4.640 0.000 0.000 0.251 17 D C 0.300 176.648 176.300 0.080 0.000 1.023 17 D CA -0.235 53.826 54.000 0.102 0.000 0.966 17 D CB 0.785 41.715 40.800 0.217 0.000 1.156 17 D HN 0.242 nan 8.370 nan 0.000 0.494 18 W N 0.309 121.594 121.300 -0.024 0.000 2.042 18 W HA -0.000 4.660 4.660 0.000 0.000 0.358 18 W C 1.119 177.634 176.519 -0.008 0.000 1.325 18 W CA -0.142 57.185 57.345 -0.030 0.000 1.311 18 W CB 0.392 29.806 29.460 -0.075 0.000 1.210 18 W HN 0.343 nan 8.180 nan 0.000 0.620 19 E N 0.197 120.535 120.200 0.230 0.000 2.451 19 E HA 0.092 4.442 4.350 0.000 0.000 0.194 19 E C -0.622 176.089 176.600 0.186 0.000 1.027 19 E CA 0.162 56.663 56.400 0.169 0.000 0.914 19 E CB 0.378 30.156 29.700 0.130 0.000 1.054 19 E HN 0.120 nan 8.360 nan 0.000 0.461 20 S N 0.006 115.803 115.700 0.163 0.000 2.392 20 S HA 0.193 4.663 4.470 0.000 0.000 0.246 20 S C -0.042 174.443 174.600 -0.191 0.000 0.999 20 S CA -0.654 57.579 58.200 0.056 0.000 1.059 20 S CB 0.660 63.843 63.200 -0.028 0.000 1.194 20 S HN 0.140 nan 8.310 nan 0.000 0.421 21 R N 1.567 122.047 120.500 -0.034 0.000 2.480 21 R HA 0.164 4.504 4.340 0.000 0.000 0.277 21 R C 0.686 176.947 176.300 -0.064 0.000 1.008 21 R CA -0.194 55.844 56.100 -0.103 0.000 1.090 21 R CB 0.244 30.557 30.300 0.021 0.000 1.234 21 R HN 0.671 nan 8.270 nan 0.000 0.549 22 W N -0.400 120.875 121.300 -0.042 0.000 2.181 22 W HA 0.381 5.041 4.660 0.000 0.000 0.415 22 W C -0.472 176.051 176.519 0.007 0.000 1.689 22 W CA -1.067 56.265 57.345 -0.021 0.000 1.859 22 W CB -0.069 29.371 29.460 -0.033 0.000 1.425 22 W HN -0.138 nan 8.180 nan 0.000 0.713 23 Y N 0.350 120.895 120.300 0.409 0.000 2.492 23 Y HA 0.597 5.147 4.550 0.000 0.000 0.346 23 Y C -1.034 175.086 175.900 0.367 0.000 0.997 23 Y CA -0.880 57.357 58.100 0.229 0.000 1.025 23 Y CB 1.767 40.275 38.460 0.081 0.000 1.263 23 Y HN 0.717 nan 8.280 nan 0.000 0.454 24 A N 2.869 126.172 122.820 0.805 0.000 2.594 24 A HA 0.816 5.136 4.320 0.000 0.000 0.291 24 A C -0.988 176.901 177.584 0.509 0.000 1.105 24 A CA -0.281 52.118 52.037 0.604 0.000 0.694 24 A CB 1.350 20.590 19.000 0.401 0.000 1.291 24 A HN 1.041 nan 8.150 nan 0.000 0.410 25 G N -0.359 108.699 108.800 0.431 0.000 2.552 25 G HA2 0.492 4.452 3.960 0.000 0.000 0.318 25 G HA3 0.492 4.452 3.960 0.000 0.000 0.318 25 G C 0.325 175.359 174.900 0.223 0.000 1.240 25 G CA -0.535 44.756 45.100 0.319 0.000 1.002 25 G HN 0.614 nan 8.290 nan 0.000 0.493 26 K N 0.310 120.792 120.400 0.136 0.000 2.066 26 K HA -0.233 4.087 4.320 0.000 0.000 0.221 26 K C 2.098 178.752 176.600 0.089 0.000 1.056 26 K CA 2.160 58.495 56.287 0.080 0.000 0.950 26 K CB -0.491 32.038 32.500 0.050 0.000 0.726 26 K HN 0.744 nan 8.250 nan 0.000 0.456 27 K N 0.381 120.840 120.400 0.099 0.000 2.444 27 K HA 0.079 4.399 4.320 0.000 0.000 0.193 27 K C 1.779 178.456 176.600 0.129 0.000 1.024 27 K CA 0.252 56.595 56.287 0.094 0.000 1.077 27 K CB 0.289 32.844 32.500 0.093 0.000 0.833 27 K HN 0.025 nan 8.250 nan 0.000 0.517 28 Q N 0.778 120.677 119.800 0.164 0.000 2.019 28 Q HA -0.032 4.308 4.340 0.000 0.000 0.195 28 Q C 1.593 177.704 176.000 0.185 0.000 0.981 28 Q CA 0.930 56.843 55.803 0.183 0.000 0.832 28 Q CB -0.862 27.994 28.738 0.198 0.000 0.902 28 Q HN 0.273 nan 8.270 nan 0.000 0.461 29 Y N 1.894 122.280 120.300 0.142 0.000 2.143 29 Y HA -0.469 4.081 4.550 0.000 0.000 0.226 29 Y C 2.537 178.500 175.900 0.107 0.000 1.288 29 Y CA 2.922 61.138 58.100 0.193 0.000 0.998 29 Y CB -0.231 38.295 38.460 0.110 0.000 0.792 29 Y HN 0.195 nan 8.280 nan 0.000 0.532 30 R N -1.350 119.274 120.500 0.206 0.000 2.168 30 R HA -0.296 4.044 4.340 0.000 0.000 0.242 30 R C 1.916 178.185 176.300 -0.050 0.000 1.123 30 R CA 2.022 58.115 56.100 -0.011 0.000 0.928 30 R CB -1.050 29.070 30.300 -0.300 0.000 0.873 30 R HN 0.586 nan 8.270 nan 0.000 0.434 31 H N 0.299 119.423 119.070 0.089 0.000 2.326 31 H HA -0.069 4.487 4.556 0.000 0.000 0.301 31 H C 2.198 177.502 175.328 -0.041 0.000 1.081 31 H CA 1.061 57.123 56.048 0.023 0.000 1.334 31 H CB -0.528 29.235 29.762 0.001 0.000 1.385 31 H HN 0.180 nan 8.280 nan 0.000 0.504 32 L N 0.683 121.906 121.223 0.001 0.000 2.651 32 L HA -0.105 4.235 4.340 0.000 0.000 0.236 32 L C 1.998 178.674 176.870 -0.324 0.000 1.173 32 L CA 0.410 55.054 54.840 -0.327 0.000 0.843 32 L CB -0.002 41.725 42.059 -0.553 0.000 0.964 32 L HN 0.196 nan 8.230 nan 0.000 0.454 33 L N -2.202 119.050 121.223 0.049 0.000 2.588 33 L HA -0.001 4.339 4.340 0.000 0.000 0.194 33 L C 2.096 179.055 176.870 0.148 0.000 1.070 33 L CA 0.284 55.264 54.840 0.234 0.000 0.852 33 L CB -0.048 42.226 42.059 0.358 0.000 1.199 33 L HN 0.084 nan 8.230 nan 0.000 0.486 34 L N 0.740 122.038 121.223 0.124 0.000 2.010 34 L HA -0.343 3.997 4.340 0.000 0.000 0.219 34 L C 2.424 179.338 176.870 0.074 0.000 1.077 34 L CA 2.486 57.386 54.840 0.100 0.000 0.773 34 L CB -0.319 41.802 42.059 0.103 0.000 0.892 34 L HN 0.516 nan 8.230 nan 0.000 0.436 35 E N -0.315 119.915 120.200 0.050 0.000 2.023 35 E HA -0.348 4.002 4.350 0.000 0.000 0.196 35 E C 1.928 178.537 176.600 0.016 0.000 1.003 35 E CA 1.797 58.206 56.400 0.015 0.000 0.809 35 E CB -0.342 29.343 29.700 -0.025 0.000 0.755 35 E HN 0.544 nan 8.360 nan 0.000 0.449 36 D N -0.164 120.241 120.400 0.009 0.000 2.220 36 D HA -0.243 4.397 4.640 0.000 0.000 0.198 36 D C 1.964 178.317 176.300 0.089 0.000 1.001 36 D CA 1.475 55.506 54.000 0.051 0.000 0.875 36 D CB 0.030 40.914 40.800 0.141 0.000 0.921 36 D HN 0.184 nan 8.370 nan 0.000 0.454 37 Q N 0.534 120.389 119.800 0.092 0.000 2.020 37 Q HA 0.012 4.352 4.340 0.000 0.000 0.198 37 Q C 2.336 178.372 176.000 0.060 0.000 0.974 37 Q CA 1.197 57.051 55.803 0.085 0.000 0.829 37 Q CB -0.109 28.681 28.738 0.086 0.000 0.894 37 Q HN 0.224 nan 8.270 nan 0.000 0.433 38 R N -0.063 120.466 120.500 0.047 0.000 2.139 38 R HA -0.146 4.194 4.340 0.000 0.000 0.243 38 R C 2.285 178.603 176.300 0.030 0.000 1.145 38 R CA 1.405 57.525 56.100 0.034 0.000 0.976 38 R CB -0.645 29.670 30.300 0.026 0.000 0.866 38 R HN 0.352 nan 8.270 nan 0.000 0.449 39 I N 0.857 121.446 120.570 0.031 0.000 2.053 39 I HA -0.371 3.799 4.170 0.000 0.000 0.236 39 I C 2.534 178.674 176.117 0.037 0.000 1.038 39 I CA 1.647 62.964 61.300 0.029 0.000 1.304 39 I CB -0.415 37.604 38.000 0.031 0.000 1.023 39 I HN 0.182 nan 8.210 nan 0.000 0.395 40 R N 0.749 121.281 120.500 0.052 0.000 2.154 40 R HA -0.177 4.163 4.340 0.000 0.000 0.248 40 R C 2.286 178.610 176.300 0.041 0.000 1.155 40 R CA 1.278 57.410 56.100 0.054 0.000 0.979 40 R CB -0.949 29.391 30.300 0.066 0.000 0.869 40 R HN 0.603 nan 8.270 nan 0.000 0.452 41 G N 1.763 110.585 108.800 0.036 0.000 2.672 41 G HA2 -0.299 3.661 3.960 0.000 0.000 0.218 41 G HA3 -0.299 3.661 3.960 0.000 0.000 0.218 41 G C 1.375 176.287 174.900 0.022 0.000 1.238 41 G CA 0.994 46.110 45.100 0.027 0.000 0.791 41 G HN 0.203 nan 8.290 nan 0.000 0.606 42 L N 0.067 121.303 121.223 0.021 0.000 2.156 42 L HA 0.027 4.367 4.340 0.000 0.000 0.208 42 L C 2.913 179.798 176.870 0.025 0.000 1.095 42 L CA 0.020 54.872 54.840 0.020 0.000 0.770 42 L CB -0.367 41.702 42.059 0.016 0.000 0.914 42 L HN 0.147 nan 8.230 nan 0.000 0.439 43 L N 0.092 121.333 121.223 0.030 0.000 2.012 43 L HA -0.246 4.094 4.340 0.000 0.000 0.210 43 L C 2.415 179.312 176.870 0.045 0.000 1.073 43 L CA 2.014 56.876 54.840 0.037 0.000 0.748 43 L CB -0.892 41.192 42.059 0.042 0.000 0.891 43 L HN 0.385 nan 8.230 nan 0.000 0.431 44 E N -0.910 119.312 120.200 0.037 0.000 2.112 44 E HA -0.137 4.213 4.350 0.000 0.000 0.190 44 E C 2.160 178.771 176.600 0.018 0.000 0.979 44 E CA 0.351 56.767 56.400 0.028 0.000 0.814 44 E CB 0.174 29.878 29.700 0.006 0.000 0.762 44 E HN 0.219 nan 8.360 nan 0.000 0.460 45 K N 0.643 121.052 120.400 0.015 0.000 2.147 45 K HA -0.113 4.207 4.320 0.000 0.000 0.205 45 K C 1.661 178.284 176.600 0.039 0.000 1.049 45 K CA 1.059 57.353 56.287 0.012 0.000 0.936 45 K CB 0.169 32.675 32.500 0.010 0.000 0.722 45 K HN 0.150 nan 8.250 nan 0.000 0.446 46 E N 0.170 120.399 120.200 0.048 0.000 2.101 46 E HA 0.029 4.379 4.350 0.000 0.000 0.194 46 E C 1.359 178.007 176.600 0.080 0.000 0.950 46 E CA 0.089 56.522 56.400 0.055 0.000 0.917 46 E CB -0.391 29.329 29.700 0.035 0.000 0.963 46 E HN -0.001 nan 8.360 nan 0.000 0.476 47 L N 2.537 123.802 121.223 0.070 0.000 3.668 47 L HA -0.135 4.205 4.340 0.000 0.000 0.273 47 L C 1.522 178.469 176.870 0.128 0.000 1.205 47 L CA 0.680 55.564 54.840 0.072 0.000 0.924 47 L CB -1.611 40.482 42.059 0.057 0.000 1.297 47 L HN 0.174 nan 8.230 nan 0.000 0.418 48 Y N 0.614 120.908 120.300 -0.009 0.000 2.206 48 Y HA -0.178 4.372 4.550 0.000 0.000 0.292 48 Y C 2.616 178.505 175.900 -0.019 0.000 1.123 48 Y CA 0.876 58.967 58.100 -0.016 0.000 1.142 48 Y CB -0.391 38.057 38.460 -0.020 0.000 1.006 48 Y HN 0.418 nan 8.280 nan 0.000 0.518 49 S N 0.454 116.039 115.700 -0.192 0.000 2.402 49 S HA -0.247 4.223 4.470 0.000 0.000 0.233 49 S C 2.155 176.630 174.600 -0.208 0.000 1.030 49 S CA 1.196 59.232 58.200 -0.273 0.000 1.003 49 S CB -1.111 62.013 63.200 -0.128 0.000 0.813 49 S HN 0.483 nan 8.310 nan 0.000 0.477 50 A N 1.531 124.286 122.820 -0.109 0.000 2.067 50 A HA 0.478 4.798 4.320 0.000 0.000 0.217 50 A C 1.542 179.088 177.584 -0.064 0.000 1.156 50 A CA 0.566 52.564 52.037 -0.065 0.000 0.683 50 A CB -1.383 17.606 19.000 -0.019 0.000 0.808 50 A HN 1.696 nan 8.150 nan 0.000 0.455 51 G N 0.266 109.019 108.800 -0.078 0.000 2.434 51 G HA2 -0.088 3.872 3.960 0.000 0.000 0.224 51 G HA3 -0.088 3.872 3.960 0.000 0.000 0.224 51 G C -0.191 174.734 174.900 0.042 0.000 0.807 51 G CA 0.278 45.365 45.100 -0.020 0.000 1.113 51 G HN 1.519 nan 8.290 nan 0.000 0.327 52 L N 0.884 122.162 121.223 0.093 0.000 2.296 52 L HA 0.880 5.220 4.340 0.000 0.000 0.286 52 L C 0.912 177.833 176.870 0.085 0.000 1.023 52 L CA -0.586 54.306 54.840 0.087 0.000 0.812 52 L CB 1.433 43.548 42.059 0.093 0.000 1.223 52 L HN 0.572 nan 8.230 nan 0.000 0.421 53 A N 4.407 127.274 122.820 0.079 0.000 1.861 53 A HA 0.115 4.435 4.320 0.000 0.000 0.214 53 A C 1.236 178.857 177.584 0.062 0.000 1.322 53 A CA 0.574 52.642 52.037 0.052 0.000 0.601 53 A CB -0.210 18.807 19.000 0.028 0.000 0.966 53 A HN 0.842 nan 8.150 nan 0.000 0.471 54 R N -2.070 118.467 120.500 0.063 0.000 2.541 54 R HA 0.541 4.881 4.340 0.000 0.000 0.263 54 R C -1.345 175.082 176.300 0.210 0.000 1.112 54 R CA 0.243 56.384 56.100 0.068 0.000 1.170 54 R CB 1.153 31.374 30.300 -0.131 0.000 1.167 54 R HN 0.257 nan 8.270 nan 0.000 0.582 55 V N 2.909 122.950 119.914 0.212 0.000 3.557 55 V HA 0.081 4.201 4.120 0.000 0.000 0.335 55 V C -1.118 175.088 176.094 0.186 0.000 1.061 55 V CA -0.502 61.920 62.300 0.205 0.000 1.507 55 V CB 0.239 32.138 31.823 0.128 0.000 0.821 55 V HN 0.999 nan 8.190 nan 0.000 0.496 56 D N 1.916 122.457 120.400 0.234 0.000 2.314 56 D HA 0.556 5.196 4.640 0.000 0.000 0.252 56 D C 0.079 176.487 176.300 0.180 0.000 1.295 56 D CA -0.001 54.118 54.000 0.197 0.000 0.995 56 D CB 1.191 42.116 40.800 0.208 0.000 1.125 56 D HN 0.297 nan 8.370 nan 0.000 0.537 57 I N -2.103 118.587 120.570 0.200 0.000 3.066 57 I HA 0.352 4.522 4.170 0.000 0.000 0.307 57 I C -1.094 175.177 176.117 0.257 0.000 1.366 57 I CA -0.917 60.509 61.300 0.209 0.000 0.972 57 I CB 2.357 40.507 38.000 0.251 0.000 1.307 57 I HN 0.518 nan 8.210 nan 0.000 0.470 58 E N 2.853 123.178 120.200 0.209 0.000 2.372 58 E HA 0.638 4.988 4.350 0.000 0.000 0.279 58 E C -1.556 175.105 176.600 0.102 0.000 0.946 58 E CA -1.028 55.497 56.400 0.208 0.000 0.769 58 E CB 3.285 33.063 29.700 0.130 0.000 1.230 58 E HN 0.400 nan 8.360 nan 0.000 0.442 59 R N 0.414 120.980 120.500 0.109 0.000 2.734 59 R HA 0.812 5.152 4.340 0.000 0.000 0.271 59 R C -1.479 174.836 176.300 0.025 0.000 1.021 59 R CA -1.060 55.028 56.100 -0.019 0.000 0.893 59 R CB 2.132 32.295 30.300 -0.228 0.000 1.244 59 R HN 0.515 nan 8.270 nan 0.000 0.464 60 A N 1.088 123.894 122.820 -0.024 0.000 3.346 60 A HA 0.555 4.875 4.320 0.000 0.000 0.222 60 A C -0.718 176.840 177.584 -0.044 0.000 1.138 60 A CA 0.311 52.336 52.037 -0.020 0.000 1.074 60 A CB 0.266 19.261 19.000 -0.008 0.000 1.347 60 A HN 1.488 nan 8.150 nan 0.000 0.751 61 A N 0.652 123.435 122.820 -0.062 0.000 2.435 61 A HA 0.191 4.511 4.320 0.000 0.000 0.686 61 A C 0.302 177.847 177.584 -0.064 0.000 0.138 61 A CA 0.248 52.246 52.037 -0.064 0.000 0.024 61 A CB -1.319 17.651 19.000 -0.051 0.000 3.974 61 A HN 1.654 nan 8.150 nan 0.000 0.548 62 D N 0.911 121.269 120.400 -0.070 0.000 2.764 62 D HA -0.200 4.440 4.640 0.000 0.000 0.223 62 D C 0.048 176.313 176.300 -0.060 0.000 1.207 62 D CA 2.044 56.006 54.000 -0.064 0.000 0.614 62 D CB -1.024 39.746 40.800 -0.049 0.000 1.007 62 D HN 0.658 nan 8.370 nan 0.000 0.407 63 N N -0.436 118.221 118.700 -0.071 0.000 2.452 63 N HA 0.299 5.039 4.740 0.000 0.000 0.277 63 N C -0.967 174.499 175.510 -0.073 0.000 1.078 63 N CA -0.403 52.612 53.050 -0.058 0.000 0.947 63 N CB 2.403 40.866 38.487 -0.041 0.000 1.655 63 N HN -0.186 nan 8.380 nan 0.000 0.490 64 V N 1.339 121.217 119.914 -0.059 0.000 2.525 64 V HA 0.516 4.636 4.120 0.000 0.000 0.299 64 V C 1.057 177.136 176.094 -0.025 0.000 1.034 64 V CA -0.587 61.677 62.300 -0.060 0.000 0.863 64 V CB 1.287 33.067 31.823 -0.072 0.000 0.999 64 V HN 0.835 nan 8.190 nan 0.000 0.423 65 A N 4.065 126.884 122.820 -0.001 0.000 1.819 65 A HA 0.208 4.528 4.320 0.000 0.000 0.215 65 A C 1.181 178.772 177.584 0.012 0.000 1.226 65 A CA 1.487 53.534 52.037 0.017 0.000 0.608 65 A CB -0.357 18.672 19.000 0.048 0.000 0.877 65 A HN 1.711 nan 8.150 nan 0.000 0.452 66 V N -0.083 119.850 119.914 0.031 0.000 6.246 66 V HA -0.177 3.943 4.120 0.000 0.000 0.339 66 V C 0.636 176.731 176.094 0.003 0.000 0.439 66 V CA 0.849 63.165 62.300 0.027 0.000 0.689 66 V CB -3.289 28.540 31.823 0.010 0.000 0.303 66 V HN 0.629 nan 8.190 nan 0.000 1.224 67 T N 0.108 114.664 114.554 0.003 0.000 3.722 67 T HA 0.177 4.527 4.350 0.000 0.000 0.247 67 T C 0.823 175.389 174.700 -0.223 0.000 1.004 67 T CA 0.405 62.457 62.100 -0.080 0.000 0.947 67 T CB -0.392 68.454 68.868 -0.037 0.000 1.114 67 T HN 0.577 nan 8.240 nan 0.000 0.633 68 V N 3.282 123.132 119.914 -0.107 0.000 2.889 68 V HA -0.156 3.964 4.120 0.000 0.000 0.293 68 V C 0.811 176.769 176.094 -0.227 0.000 1.273 68 V CA 0.623 62.875 62.300 -0.080 0.000 1.365 68 V CB -0.415 31.395 31.823 -0.022 0.000 0.837 68 V HN 0.613 nan 8.190 nan 0.000 0.492 69 H N 3.678 122.767 119.070 0.031 0.000 2.459 69 H HA 0.679 5.235 4.556 0.000 0.000 0.332 69 H C -0.299 175.042 175.328 0.021 0.000 1.094 69 H CA -0.517 55.545 56.048 0.025 0.000 1.224 69 H CB 1.864 31.642 29.762 0.027 0.000 1.449 69 H HN 0.474 nan 8.280 nan 0.000 0.484 70 V N 0.647 120.618 119.914 0.096 0.000 3.160 70 V HA 0.393 4.513 4.120 0.000 0.000 0.310 70 V C 0.753 176.870 176.094 0.039 0.000 1.181 70 V CA -0.587 61.748 62.300 0.057 0.000 1.047 70 V CB 1.719 33.556 31.823 0.023 0.000 1.068 70 V HN 0.849 nan 8.190 nan 0.000 0.441 71 A N 0.240 123.070 122.820 0.017 0.000 1.973 71 A HA 0.261 4.581 4.320 0.000 0.000 0.210 71 A C 0.994 178.572 177.584 -0.011 0.000 1.200 71 A CA 0.577 52.616 52.037 0.002 0.000 0.707 71 A CB 0.117 19.110 19.000 -0.011 0.000 0.862 71 A HN 0.660 nan 8.150 nan 0.000 0.461 72 K N 0.678 121.067 120.400 -0.019 0.000 2.602 72 K HA 0.208 4.528 4.320 0.000 0.000 0.201 72 K C -2.201 174.387 176.600 -0.020 0.000 1.070 72 K CA -1.716 54.556 56.287 -0.026 0.000 1.026 72 K CB 1.364 33.838 32.500 -0.043 0.000 1.534 72 K HN 0.221 nan 8.250 nan 0.000 0.560 73 P HA -0.246 nan 4.420 nan 0.000 0.217 73 P C 1.423 178.714 177.300 -0.016 0.000 1.151 73 P CA 1.493 64.585 63.100 -0.013 0.000 0.849 73 P CB 0.265 31.958 31.700 -0.011 0.000 0.787 74 G N 0.657 109.447 108.800 -0.017 0.000 2.529 74 G HA2 -0.303 3.657 3.960 0.000 0.000 0.219 74 G HA3 -0.303 3.657 3.960 0.000 0.000 0.219 74 G C 1.772 176.661 174.900 -0.019 0.000 1.177 74 G CA 1.659 46.748 45.100 -0.017 0.000 0.773 74 G HN 0.200 nan 8.290 nan 0.000 0.573 75 V N 0.701 120.601 119.914 -0.023 0.000 2.317 75 V HA -0.262 3.858 4.120 0.000 0.000 0.251 75 V C 3.037 179.122 176.094 -0.016 0.000 1.065 75 V CA 1.855 64.140 62.300 -0.024 0.000 1.049 75 V CB -0.871 30.931 31.823 -0.034 0.000 0.651 75 V HN 0.288 nan 8.190 nan 0.000 0.450 76 V N -0.026 119.880 119.914 -0.013 0.000 2.214 76 V HA -0.278 3.842 4.120 0.000 0.000 0.245 76 V C 2.320 178.408 176.094 -0.010 0.000 1.047 76 V CA 2.193 64.488 62.300 -0.009 0.000 0.998 76 V CB -0.737 31.080 31.823 -0.011 0.000 0.633 76 V HN 0.353 nan 8.190 nan 0.000 0.446 77 I N 0.426 120.989 120.570 -0.013 0.000 2.103 77 I HA -0.315 3.855 4.170 0.000 0.000 0.241 77 I C 2.121 178.231 176.117 -0.011 0.000 1.036 77 I CA 2.568 63.861 61.300 -0.012 0.000 1.300 77 I CB -1.934 36.059 38.000 -0.013 0.000 1.010 77 I HN 0.652 nan 8.210 nan 0.000 0.406 78 G N 0.936 109.729 108.800 -0.011 0.000 3.349 78 G HA2 -0.242 3.718 3.960 0.000 0.000 0.202 78 G HA3 -0.242 3.718 3.960 0.000 0.000 0.202 78 G C 0.414 175.308 174.900 -0.011 0.000 1.588 78 G CA 0.128 45.222 45.100 -0.011 0.000 1.198 78 G HN 0.669 nan 8.290 nan 0.000 0.588 79 R N -1.466 119.028 120.500 -0.010 0.000 2.906 79 R HA 0.470 4.810 4.340 0.000 0.000 0.282 79 R C 0.730 177.025 176.300 -0.009 0.000 0.943 79 R CA 0.375 56.469 56.100 -0.010 0.000 0.889 79 R CB 0.194 30.488 30.300 -0.009 0.000 1.433 79 R HN 2.235 nan 8.270 nan 0.000 0.345 80 G N 0.493 109.288 108.800 -0.009 0.000 2.267 80 G HA2 -0.134 3.826 3.960 0.000 0.000 0.257 80 G HA3 -0.134 3.826 3.960 0.000 0.000 0.257 80 G C 0.757 175.652 174.900 -0.008 0.000 0.998 80 G CA 0.350 45.445 45.100 -0.008 0.000 0.620 80 G HN 1.961 nan 8.290 nan 0.000 0.529 81 G N -0.721 108.074 108.800 -0.009 0.000 2.148 81 G HA2 0.121 4.081 3.960 0.000 0.000 0.120 81 G HA3 0.121 4.081 3.960 0.000 0.000 0.120 81 G C 0.288 175.183 174.900 -0.008 0.000 1.034 81 G CA 0.970 46.065 45.100 -0.009 0.000 0.710 81 G HN 1.057 nan 8.290 nan 0.000 0.495 82 E N 0.291 120.486 120.200 -0.008 0.000 2.427 82 E HA 0.173 4.523 4.350 0.000 0.000 0.196 82 E C 2.082 178.678 176.600 -0.007 0.000 1.028 82 E CA 1.268 57.664 56.400 -0.007 0.000 0.864 82 E CB 0.009 29.705 29.700 -0.007 0.000 0.813 82 E HN 0.632 nan 8.360 nan 0.000 0.514 83 R N -0.636 119.860 120.500 -0.007 0.000 2.215 83 R HA 0.262 4.602 4.340 0.000 0.000 0.190 83 R C 2.142 178.438 176.300 -0.007 0.000 0.968 83 R CA 0.446 56.542 56.100 -0.006 0.000 1.122 83 R CB -0.287 30.010 30.300 -0.006 0.000 1.151 83 R HN 0.289 nan 8.270 nan 0.000 0.582 84 I N 1.786 122.351 120.570 -0.008 0.000 2.761 84 I HA -0.238 3.932 4.170 0.000 0.000 0.266 84 I C 1.804 177.915 176.117 -0.010 0.000 1.239 84 I CA 1.221 62.515 61.300 -0.010 0.000 1.451 84 I CB 0.039 38.032 38.000 -0.012 0.000 1.096 84 I HN 0.121 nan 8.210 nan 0.000 0.465 85 R N 0.031 120.526 120.500 -0.009 0.000 2.175 85 R HA 0.047 4.387 4.340 0.000 0.000 0.202 85 R C 1.724 178.020 176.300 -0.008 0.000 1.018 85 R CA 1.350 57.444 56.100 -0.009 0.000 1.029 85 R CB -0.681 29.614 30.300 -0.008 0.000 0.959 85 R HN 0.235 nan 8.270 nan 0.000 0.480 86 V N 1.283 121.193 119.914 -0.006 0.000 2.323 86 V HA -0.162 3.958 4.120 0.000 0.000 0.244 86 V C 2.288 178.379 176.094 -0.004 0.000 1.041 86 V CA 1.779 64.076 62.300 -0.005 0.000 1.025 86 V CB -0.536 31.285 31.823 -0.004 0.000 0.656 86 V HN 0.221 nan 8.190 nan 0.000 0.451 87 L N -0.436 120.785 121.223 -0.004 0.000 2.046 87 L HA -0.206 4.134 4.340 0.000 0.000 0.208 87 L C 2.742 179.609 176.870 -0.005 0.000 1.077 87 L CA 1.797 56.636 54.840 -0.002 0.000 0.747 87 L CB -0.664 41.395 42.059 -0.001 0.000 0.896 87 L HN 0.217 nan 8.230 nan 0.000 0.432 88 R N 0.287 120.782 120.500 -0.007 0.000 2.091 88 R HA -0.214 4.126 4.340 0.000 0.000 0.238 88 R C 2.147 178.441 176.300 -0.010 0.000 1.136 88 R CA 1.650 57.744 56.100 -0.010 0.000 0.959 88 R CB -0.104 30.189 30.300 -0.011 0.000 0.856 88 R HN 0.318 nan 8.270 nan 0.000 0.437 89 E N -0.514 119.680 120.200 -0.009 0.000 2.502 89 E HA -0.118 4.232 4.350 0.000 0.000 0.194 89 E C 1.136 177.731 176.600 -0.009 0.000 1.062 89 E CA 0.206 56.600 56.400 -0.009 0.000 0.867 89 E CB 0.359 30.054 29.700 -0.008 0.000 0.888 89 E HN 0.192 nan 8.360 nan 0.000 0.510 90 E N 0.352 120.548 120.200 -0.007 0.000 2.152 90 E HA -0.037 4.313 4.350 0.000 0.000 0.195 90 E C 2.034 178.630 176.600 -0.007 0.000 0.934 90 E CA 0.232 56.629 56.400 -0.006 0.000 0.869 90 E CB -0.166 29.532 29.700 -0.002 0.000 0.842 90 E HN 0.407 nan 8.360 nan 0.000 0.472 91 L N -0.853 120.366 121.223 -0.007 0.000 2.633 91 L HA 0.212 4.552 4.340 0.000 0.000 0.235 91 L C 1.557 178.418 176.870 -0.015 0.000 1.163 91 L CA 1.193 56.028 54.840 -0.008 0.000 0.859 91 L CB -0.357 41.698 42.059 -0.006 0.000 0.973 91 L HN -0.029 nan 8.230 nan 0.000 0.451 92 A N -0.355 122.456 122.820 -0.015 0.000 2.238 92 A HA 0.116 4.436 4.320 0.000 0.000 0.210 92 A C 2.109 179.682 177.584 -0.019 0.000 1.179 92 A CA 0.026 52.052 52.037 -0.019 0.000 0.827 92 A CB -0.023 18.967 19.000 -0.018 0.000 0.856 92 A HN 0.249 nan 8.150 nan 0.000 0.488 93 K N -0.077 120.314 120.400 -0.015 0.000 2.262 93 K HA 0.187 4.507 4.320 0.000 0.000 0.200 93 K C 1.541 178.131 176.600 -0.016 0.000 1.049 93 K CA 0.550 56.829 56.287 -0.014 0.000 0.979 93 K CB -0.206 32.288 32.500 -0.010 0.000 0.773 93 K HN 0.543 nan 8.250 nan 0.000 0.474 94 L N 0.333 121.546 121.223 -0.016 0.000 2.046 94 L HA -0.063 4.277 4.340 0.000 0.000 0.203 94 L C 2.622 179.475 176.870 -0.027 0.000 1.111 94 L CA 1.592 56.422 54.840 -0.017 0.000 0.769 94 L CB -1.661 40.392 42.059 -0.011 0.000 0.914 94 L HN 0.091 nan 8.230 nan 0.000 0.448 95 T N -1.303 113.231 114.554 -0.033 0.000 2.720 95 T HA -0.147 4.203 4.350 0.000 0.000 0.268 95 T C 1.586 176.257 174.700 -0.049 0.000 1.037 95 T CA 0.856 62.926 62.100 -0.049 0.000 1.144 95 T CB -1.283 67.551 68.868 -0.056 0.000 0.864 95 T HN 0.605 nan 8.240 nan 0.000 0.444 96 G N 1.993 110.769 108.800 -0.039 0.000 2.416 96 G HA2 -0.333 3.627 3.960 0.000 0.000 0.301 96 G HA3 -0.333 3.627 3.960 0.000 0.000 0.301 96 G C 0.206 175.079 174.900 -0.045 0.000 0.985 96 G CA 0.800 45.878 45.100 -0.038 0.000 0.934 96 G HN 0.809 nan 8.290 nan 0.000 0.513 97 K N 0.371 120.741 120.400 -0.050 0.000 3.165 97 K HA 0.187 4.507 4.320 0.000 0.000 0.206 97 K C 0.894 177.463 176.600 -0.052 0.000 1.123 97 K CA -0.151 56.101 56.287 -0.059 0.000 0.978 97 K CB -0.346 32.106 32.500 -0.080 0.000 0.749 97 K HN 0.257 nan 8.250 nan 0.000 0.454 98 N N 1.249 119.924 118.700 -0.041 0.000 2.688 98 N HA -0.169 4.571 4.740 0.000 0.000 0.258 98 N C -0.970 174.519 175.510 -0.036 0.000 1.016 98 N CA 0.665 53.694 53.050 -0.035 0.000 0.747 98 N CB -0.775 37.693 38.487 -0.033 0.000 0.895 98 N HN 0.214 nan 8.380 nan 0.000 0.543 99 V N 1.133 121.026 119.914 -0.035 0.000 2.583 99 V HA 0.640 4.760 4.120 0.000 0.000 0.287 99 V C 1.287 177.367 176.094 -0.024 0.000 1.051 99 V CA 0.429 62.709 62.300 -0.033 0.000 1.010 99 V CB 1.090 32.893 31.823 -0.033 0.000 0.988 99 V HN 0.514 nan 8.190 nan 0.000 0.478 100 A N 5.737 128.544 122.820 -0.021 0.000 3.176 100 A HA 0.795 5.115 4.320 0.000 0.000 0.182 100 A C 0.184 177.759 177.584 -0.016 0.000 2.036 100 A CA 0.018 52.044 52.037 -0.017 0.000 0.938 100 A CB 0.144 19.135 19.000 -0.014 0.000 1.909 100 A HN 1.543 nan 8.150 nan 0.000 0.760 101 L N -0.220 120.994 121.223 -0.016 0.000 4.450 101 L HA 0.039 4.379 4.340 0.000 0.000 0.217 101 L C -1.435 175.420 176.870 -0.026 0.000 1.090 101 L CA -0.501 54.329 54.840 -0.018 0.000 1.395 101 L CB -0.727 41.323 42.059 -0.015 0.000 1.704 101 L HN 0.741 nan 8.230 nan 0.000 0.713 102 N N 0.388 119.068 118.700 -0.033 0.000 2.379 102 N HA 0.668 5.408 4.740 0.000 0.000 0.260 102 N C -0.521 174.945 175.510 -0.073 0.000 1.254 102 N CA -0.278 52.745 53.050 -0.045 0.000 0.958 102 N CB 2.086 40.548 38.487 -0.042 0.000 1.208 102 N HN 0.130 nan 8.380 nan 0.000 0.532 103 V N 0.431 120.296 119.914 -0.082 0.000 2.971 103 V HA 0.320 4.440 4.120 0.000 0.000 0.309 103 V C -0.584 175.439 176.094 -0.118 0.000 1.130 103 V CA -0.758 61.478 62.300 -0.106 0.000 0.964 103 V CB 2.321 34.107 31.823 -0.061 0.000 1.029 103 V HN 0.494 nan 8.190 nan 0.000 0.427 104 Q N 1.711 121.415 119.800 -0.161 0.000 2.423 104 Q HA 0.513 4.853 4.340 0.000 0.000 0.278 104 Q C -1.140 174.856 176.000 -0.007 0.000 1.097 104 Q CA -0.562 55.187 55.803 -0.090 0.000 0.809 104 Q CB 2.919 31.575 28.738 -0.137 0.000 1.391 104 Q HN 0.900 nan 8.270 nan 0.000 0.428 105 E N 0.937 121.157 120.200 0.034 0.000 2.166 105 E HA 0.382 4.732 4.350 0.000 0.000 0.275 105 E C -0.923 175.717 176.600 0.066 0.000 0.941 105 E CA -0.609 55.815 56.400 0.040 0.000 0.784 105 E CB 1.425 31.137 29.700 0.019 0.000 1.115 105 E HN 0.277 nan 8.360 nan 0.000 0.399 106 V N 5.219 125.170 119.914 0.061 0.000 2.397 106 V HA -0.015 4.105 4.120 0.000 0.000 0.262 106 V C -0.414 175.696 176.094 0.026 0.000 1.047 106 V CA -0.374 61.957 62.300 0.051 0.000 1.003 106 V CB 0.252 32.099 31.823 0.040 0.000 1.037 106 V HN 0.611 nan 8.190 nan 0.000 0.480 107 Q N 4.561 124.375 119.800 0.023 0.000 2.431 107 Q HA 0.299 4.639 4.340 0.000 0.000 0.234 107 Q C 0.337 176.340 176.000 0.004 0.000 1.203 107 Q CA 0.153 55.963 55.803 0.012 0.000 0.902 107 Q CB -0.701 28.044 28.738 0.012 0.000 1.455 107 Q HN 0.823 nan 8.270 nan 0.000 0.515 108 N N 1.657 120.357 118.700 0.001 0.000 2.696 108 N HA -0.104 4.636 4.740 0.000 0.000 0.271 108 N C -2.140 173.366 175.510 -0.006 0.000 1.214 108 N CA 0.463 53.511 53.050 -0.004 0.000 0.648 108 N CB -0.167 38.316 38.487 -0.006 0.000 0.936 108 N HN 0.404 nan 8.380 nan 0.000 0.554 109 P HA -0.133 nan 4.420 nan 0.000 0.219 109 P C 0.876 178.169 177.300 -0.011 0.000 1.146 109 P CA 1.050 64.145 63.100 -0.008 0.000 0.808 109 P CB 0.107 31.800 31.700 -0.012 0.000 0.779 110 N N -0.529 118.165 118.700 -0.011 0.000 2.651 110 N HA -0.065 4.675 4.740 0.000 0.000 0.193 110 N C 1.290 176.796 175.510 -0.007 0.000 1.149 110 N CA 0.724 53.769 53.050 -0.009 0.000 0.933 110 N CB -0.479 38.004 38.487 -0.006 0.000 0.974 110 N HN 0.245 nan 8.380 nan 0.000 0.448 111 L N -1.316 119.901 121.223 -0.010 0.000 2.966 111 L HA 0.219 4.559 4.340 0.000 0.000 0.262 111 L C -0.060 176.801 176.870 -0.015 0.000 1.165 111 L CA -0.040 54.794 54.840 -0.011 0.000 0.978 111 L CB 0.255 42.304 42.059 -0.015 0.000 1.337 111 L HN 0.049 nan 8.230 nan 0.000 0.563 112 S N -0.279 115.411 115.700 -0.017 0.000 2.423 112 S HA 0.491 4.961 4.470 0.000 0.000 0.317 112 S C 1.165 175.745 174.600 -0.032 0.000 1.065 112 S CA -0.041 58.146 58.200 -0.023 0.000 1.111 112 S CB 1.965 65.154 63.200 -0.018 0.000 0.968 112 S HN 0.198 nan 8.310 nan 0.000 0.474 113 A N 5.672 128.465 122.820 -0.045 0.000 1.915 113 A HA -0.034 4.286 4.320 0.000 0.000 0.220 113 A C -0.390 177.135 177.584 -0.098 0.000 1.198 113 A CA 1.913 53.901 52.037 -0.082 0.000 0.647 113 A CB -2.175 16.746 19.000 -0.131 0.000 0.825 113 A HN 0.697 nan 8.150 nan 0.000 0.456 114 P HA -0.195 nan 4.420 nan 0.000 0.218 114 P C 1.378 178.650 177.300 -0.047 0.000 1.152 114 P CA 1.269 64.332 63.100 -0.060 0.000 0.857 114 P CB -0.123 31.566 31.700 -0.018 0.000 0.787 115 L N -1.676 119.529 121.223 -0.031 0.000 2.084 115 L HA -0.086 4.254 4.340 0.000 0.000 0.202 115 L C 2.336 179.188 176.870 -0.031 0.000 1.074 115 L CA 0.964 55.794 54.840 -0.017 0.000 0.757 115 L CB -1.306 40.746 42.059 -0.011 0.000 0.918 115 L HN -0.186 nan 8.230 nan 0.000 0.444 116 V N 0.589 120.481 119.914 -0.037 0.000 2.439 116 V HA -0.346 3.774 4.120 0.000 0.000 0.253 116 V C 2.712 178.778 176.094 -0.046 0.000 1.074 116 V CA 1.857 64.136 62.300 -0.035 0.000 1.076 116 V CB -1.440 30.366 31.823 -0.028 0.000 0.664 116 V HN 0.484 nan 8.190 nan 0.000 0.461 117 A N -0.334 122.442 122.820 -0.074 0.000 1.832 117 A HA -0.244 4.076 4.320 0.000 0.000 0.214 117 A C 2.228 179.760 177.584 -0.087 0.000 1.200 117 A CA 1.769 53.745 52.037 -0.102 0.000 0.610 117 A CB -0.614 18.288 19.000 -0.164 0.000 0.842 117 A HN 0.551 nan 8.150 nan 0.000 0.444 118 Q N -1.008 118.750 119.800 -0.070 0.000 2.133 118 Q HA -0.295 4.045 4.340 0.000 0.000 0.208 118 Q C 2.310 178.310 176.000 -0.000 0.000 0.991 118 Q CA 2.006 57.799 55.803 -0.017 0.000 0.867 118 Q CB -0.265 28.517 28.738 0.074 0.000 0.911 118 Q HN 0.561 nan 8.270 nan 0.000 0.417 119 R N 0.680 121.169 120.500 -0.019 0.000 2.082 119 R HA -0.140 4.200 4.340 0.000 0.000 0.234 119 R C 1.991 178.268 176.300 -0.039 0.000 1.136 119 R CA 1.867 57.946 56.100 -0.035 0.000 0.935 119 R CB -0.922 29.353 30.300 -0.041 0.000 0.842 119 R HN 0.131 nan 8.270 nan 0.000 0.430 120 V N 1.282 121.180 119.914 -0.027 0.000 2.407 120 V HA -0.188 3.932 4.120 0.000 0.000 0.248 120 V C 2.443 178.534 176.094 -0.005 0.000 1.055 120 V CA 1.810 64.108 62.300 -0.004 0.000 1.049 120 V CB -1.159 30.669 31.823 0.008 0.000 0.662 120 V HN 0.564 nan 8.190 nan 0.000 0.455 121 A N 0.003 122.804 122.820 -0.031 0.000 1.859 121 A HA -0.291 4.029 4.320 0.000 0.000 0.217 121 A C 2.163 179.736 177.584 -0.019 0.000 1.198 121 A CA 2.187 54.197 52.037 -0.045 0.000 0.629 121 A CB -0.606 18.338 19.000 -0.093 0.000 0.830 121 A HN 0.611 nan 8.150 nan 0.000 0.446 122 E N -0.465 119.731 120.200 -0.008 0.000 2.021 122 E HA -0.291 4.059 4.350 0.000 0.000 0.200 122 E C 2.351 178.935 176.600 -0.027 0.000 1.015 122 E CA 1.688 58.085 56.400 -0.004 0.000 0.824 122 E CB -0.357 29.336 29.700 -0.011 0.000 0.762 122 E HN 0.721 nan 8.360 nan 0.000 0.454 123 Q N 0.377 120.138 119.800 -0.064 0.000 2.012 123 Q HA -0.247 4.093 4.340 0.000 0.000 0.211 123 Q C 2.418 178.467 176.000 0.082 0.000 1.009 123 Q CA 1.879 57.633 55.803 -0.083 0.000 0.866 123 Q CB -0.500 28.166 28.738 -0.120 0.000 0.945 123 Q HN 0.384 nan 8.270 nan 0.000 0.414 124 I N 0.842 121.470 120.570 0.097 0.000 2.185 124 I HA -0.314 3.856 4.170 0.000 0.000 0.246 124 I C 2.112 178.277 176.117 0.079 0.000 1.088 124 I CA 1.512 62.883 61.300 0.118 0.000 1.347 124 I CB -0.460 37.595 38.000 0.091 0.000 1.041 124 I HN 0.290 nan 8.210 nan 0.000 0.415 125 E N 0.559 120.776 120.200 0.028 0.000 2.204 125 E HA -0.160 4.190 4.350 0.000 0.000 0.194 125 E C 1.969 178.572 176.600 0.006 0.000 0.989 125 E CA 0.661 57.053 56.400 -0.013 0.000 0.824 125 E CB -0.072 29.612 29.700 -0.026 0.000 0.756 125 E HN 0.498 nan 8.360 nan 0.000 0.477 126 R N 0.404 120.928 120.500 0.040 0.000 2.313 126 R HA 0.156 4.496 4.340 0.000 0.000 0.199 126 R C 0.089 176.457 176.300 0.114 0.000 0.958 126 R CA 0.012 56.147 56.100 0.058 0.000 1.047 126 R CB 0.074 30.396 30.300 0.037 0.000 0.955 126 R HN -0.015 nan 8.270 nan 0.000 0.481 127 R N -0.393 120.184 120.500 0.128 0.000 3.281 127 R HA -0.158 4.182 4.340 0.000 0.000 0.271 127 R C -1.050 175.371 176.300 0.201 0.000 1.099 127 R CA 0.104 56.291 56.100 0.145 0.000 0.732 127 R CB -1.654 28.710 30.300 0.107 0.000 1.269 127 R HN 0.097 nan 8.270 nan 0.000 0.412 128 F N 0.177 120.150 119.950 0.038 0.000 2.450 128 F HA 0.636 5.163 4.527 0.000 0.000 0.328 128 F C 0.749 176.573 175.800 0.040 0.000 1.068 128 F CA -0.356 57.664 58.000 0.033 0.000 1.007 128 F CB 1.022 40.037 39.000 0.025 0.000 1.251 128 F HN 0.159 nan 8.300 nan 0.000 0.492 129 A N 3.439 126.032 122.820 -0.379 0.000 2.500 129 A HA 0.328 4.648 4.320 0.000 0.000 0.285 129 A C 0.819 178.418 177.584 0.024 0.000 1.183 129 A CA -0.125 51.797 52.037 -0.191 0.000 0.851 129 A CB -0.851 17.957 19.000 -0.321 0.000 1.091 129 A HN 0.726 nan 8.150 nan 0.000 0.521 130 V N 4.230 124.185 119.914 0.068 0.000 2.214 130 V HA -0.288 3.832 4.120 0.000 0.000 0.245 130 V C 2.631 178.778 176.094 0.087 0.000 1.047 130 V CA 2.376 64.737 62.300 0.102 0.000 0.998 130 V CB -0.923 30.957 31.823 0.095 0.000 0.633 130 V HN 1.023 nan 8.190 nan 0.000 0.446 131 R N -0.428 120.110 120.500 0.063 0.000 2.185 131 R HA -0.245 4.095 4.340 0.000 0.000 0.247 131 R C 2.470 178.809 176.300 0.064 0.000 1.159 131 R CA 1.982 58.120 56.100 0.064 0.000 0.988 131 R CB -0.216 30.112 30.300 0.046 0.000 0.871 131 R HN 0.483 nan 8.270 nan 0.000 0.458 132 R N -0.450 120.083 120.500 0.055 0.000 2.046 132 R HA -0.028 4.312 4.340 0.000 0.000 0.223 132 R C 2.142 178.513 176.300 0.119 0.000 1.179 132 R CA 1.159 57.298 56.100 0.065 0.000 0.952 132 R CB -0.467 29.845 30.300 0.019 0.000 0.843 132 R HN 0.218 nan 8.270 nan 0.000 0.439 133 A N 1.772 124.702 122.820 0.184 0.000 1.942 133 A HA -0.300 4.020 4.320 0.000 0.000 0.227 133 A C 2.151 179.809 177.584 0.123 0.000 1.445 133 A CA 2.477 54.644 52.037 0.217 0.000 0.704 133 A CB -1.093 18.044 19.000 0.228 0.000 0.841 133 A HN 0.481 nan 8.150 nan 0.000 0.495 134 I N -1.267 119.364 120.570 0.102 0.000 2.110 134 I HA -0.263 3.907 4.170 0.000 0.000 0.236 134 I C 2.448 178.609 176.117 0.073 0.000 1.068 134 I CA 1.873 63.220 61.300 0.077 0.000 1.333 134 I CB -0.620 37.427 38.000 0.078 0.000 1.054 134 I HN 0.273 nan 8.210 nan 0.000 0.402 135 K N 0.648 121.096 120.400 0.080 0.000 2.144 135 K HA -0.283 4.037 4.320 0.000 0.000 0.209 135 K C 2.158 178.798 176.600 0.066 0.000 1.047 135 K CA 1.814 58.145 56.287 0.073 0.000 0.927 135 K CB -0.256 32.285 32.500 0.068 0.000 0.716 135 K HN 0.478 nan 8.250 nan 0.000 0.454 136 Q N 0.010 119.854 119.800 0.074 0.000 1.941 136 Q HA -0.104 4.236 4.340 0.000 0.000 0.201 136 Q C 2.357 178.388 176.000 0.051 0.000 0.982 136 Q CA 1.222 57.066 55.803 0.068 0.000 0.839 136 Q CB -0.346 28.446 28.738 0.091 0.000 0.904 136 Q HN 0.353 nan 8.270 nan 0.000 0.427 137 A N 0.784 123.633 122.820 0.048 0.000 1.985 137 A HA -0.245 4.075 4.320 0.000 0.000 0.223 137 A C 2.368 179.970 177.584 0.030 0.000 1.189 137 A CA 2.150 54.206 52.037 0.030 0.000 0.658 137 A CB -1.104 17.911 19.000 0.026 0.000 0.820 137 A HN 0.249 nan 8.150 nan 0.000 0.464 138 V N -0.705 119.232 119.914 0.039 0.000 2.307 138 V HA -0.238 3.882 4.120 0.000 0.000 0.245 138 V C 2.709 178.827 176.094 0.041 0.000 1.045 138 V CA 1.941 64.265 62.300 0.040 0.000 1.024 138 V CB -0.780 31.071 31.823 0.047 0.000 0.651 138 V HN 0.545 nan 8.190 nan 0.000 0.449 139 Q N 0.265 120.091 119.800 0.042 0.000 2.030 139 Q HA -0.209 4.131 4.340 0.000 0.000 0.204 139 Q C 2.467 178.486 176.000 0.031 0.000 0.986 139 Q CA 1.858 57.684 55.803 0.038 0.000 0.843 139 Q CB -0.395 28.366 28.738 0.039 0.000 0.904 139 Q HN 0.603 nan 8.270 nan 0.000 0.420 140 R N -0.383 120.133 120.500 0.027 0.000 2.154 140 R HA -0.193 4.147 4.340 0.000 0.000 0.236 140 R C 2.361 178.671 176.300 0.017 0.000 1.121 140 R CA 2.065 58.176 56.100 0.018 0.000 0.915 140 R CB -1.091 29.217 30.300 0.013 0.000 0.856 140 R HN 0.134 nan 8.270 nan 0.000 0.431 141 V N 0.872 120.797 119.914 0.019 0.000 2.453 141 V HA -0.258 3.862 4.120 0.000 0.000 0.252 141 V C 2.222 178.330 176.094 0.024 0.000 1.068 141 V CA 1.730 64.041 62.300 0.019 0.000 1.070 141 V CB -0.407 31.432 31.823 0.026 0.000 0.664 141 V HN 0.289 nan 8.190 nan 0.000 0.461 142 M N -0.688 118.930 119.600 0.030 0.000 2.388 142 M HA -0.004 4.476 4.480 0.000 0.000 0.265 142 M C 1.918 178.232 176.300 0.024 0.000 1.088 142 M CA 1.290 56.610 55.300 0.033 0.000 1.134 142 M CB -0.509 32.116 32.600 0.042 0.000 1.384 142 M HN 0.372 nan 8.290 nan 0.000 0.447 143 E N -0.599 119.613 120.200 0.020 0.000 2.028 143 E HA -0.092 4.258 4.350 0.000 0.000 0.191 143 E C 0.659 177.264 176.600 0.009 0.000 0.988 143 E CA 1.374 57.783 56.400 0.015 0.000 0.799 143 E CB -0.265 29.444 29.700 0.014 0.000 0.755 143 E HN 0.487 nan 8.360 nan 0.000 0.447 144 S N 0.827 116.530 115.700 0.006 0.000 4.175 144 S HA 0.380 4.850 4.470 0.000 0.000 0.193 144 S C 0.718 175.315 174.600 -0.005 0.000 1.373 144 S CA -0.159 58.041 58.200 -0.000 0.000 0.908 144 S CB -0.227 62.972 63.200 -0.002 0.000 1.547 144 S HN 0.495 nan 8.310 nan 0.000 0.440 145 G N 1.625 110.423 108.800 -0.004 0.000 2.527 145 G HA2 0.202 4.162 3.960 0.000 0.000 0.268 145 G HA3 0.202 4.162 3.960 0.000 0.000 0.268 145 G C 0.133 175.025 174.900 -0.014 0.000 1.175 145 G CA 0.004 45.096 45.100 -0.013 0.000 0.962 145 G HN 2.271 nan 8.290 nan 0.000 0.560 146 A N -1.867 120.930 122.820 -0.038 0.000 2.490 146 A HA 0.158 4.478 4.320 0.000 0.000 0.684 146 A C 0.822 178.384 177.584 -0.037 0.000 0.174 146 A CA 1.959 53.966 52.037 -0.050 0.000 0.057 146 A CB -1.044 17.954 19.000 -0.004 0.000 3.963 146 A HN 1.998 nan 8.150 nan 0.000 0.547 147 K N -0.052 120.310 120.400 -0.062 0.000 2.374 147 K HA 0.425 4.745 4.320 0.000 0.000 0.202 147 K C 0.611 177.396 176.600 0.308 0.000 1.040 147 K CA 0.915 57.236 56.287 0.058 0.000 1.085 147 K CB 0.466 32.910 32.500 -0.093 0.000 0.873 147 K HN 2.080 nan 8.250 nan 0.000 0.539 148 G N 0.103 109.079 108.800 0.295 0.000 2.473 148 G HA2 0.560 4.520 3.960 0.000 0.000 0.298 148 G HA3 0.560 4.520 3.960 0.000 0.000 0.298 148 G C -1.949 173.082 174.900 0.219 0.000 1.575 148 G CA -0.295 44.979 45.100 0.290 0.000 0.846 148 G HN 0.147 nan 8.290 nan 0.000 0.585 149 A N 0.744 123.645 122.820 0.134 0.000 2.612 149 A HA 0.961 5.280 4.320 0.000 0.000 0.293 149 A C -0.998 176.612 177.584 0.044 0.000 1.075 149 A CA -0.555 51.545 52.037 0.105 0.000 0.680 149 A CB 2.334 21.383 19.000 0.081 0.000 1.279 149 A HN 1.298 nan 8.150 nan 0.000 0.411 150 K N 0.984 121.403 120.400 0.031 0.000 2.561 150 K HA 0.622 4.942 4.320 0.000 0.000 0.254 150 K C -1.922 174.657 176.600 -0.035 0.000 0.942 150 K CA -0.485 55.747 56.287 -0.092 0.000 0.818 150 K CB 2.092 34.410 32.500 -0.302 0.000 1.306 150 K HN 0.681 nan 8.250 nan 0.000 0.435 151 V N 4.158 124.020 119.914 -0.085 0.000 2.815 151 V HA 0.646 4.766 4.120 0.000 0.000 0.314 151 V C -0.386 175.648 176.094 -0.100 0.000 1.064 151 V CA -0.899 61.383 62.300 -0.031 0.000 0.952 151 V CB 1.817 33.640 31.823 -0.000 0.000 1.020 151 V HN 0.701 nan 8.190 nan 0.000 0.439 152 I N 2.039 122.594 120.570 -0.026 0.000 2.534 152 I HA 0.318 4.488 4.170 0.000 0.000 0.286 152 I C -0.874 175.276 176.117 0.056 0.000 1.094 152 I CA -0.613 60.668 61.300 -0.031 0.000 1.055 152 I CB 2.190 40.164 38.000 -0.043 0.000 1.225 152 I HN 0.276 nan 8.210 nan 0.000 0.435 153 V N 5.957 125.913 119.914 0.070 0.000 2.389 153 V HA 0.043 4.163 4.120 0.000 0.000 0.264 153 V C 1.284 177.446 176.094 0.112 0.000 1.049 153 V CA 0.394 62.751 62.300 0.096 0.000 0.932 153 V CB 0.975 32.856 31.823 0.095 0.000 1.011 153 V HN 1.079 nan 8.190 nan 0.000 0.475 154 S N 4.913 120.695 115.700 0.136 0.000 2.402 154 S HA -0.149 4.321 4.470 0.000 0.000 0.281 154 S C 0.929 175.596 174.600 0.112 0.000 1.097 154 S CA 1.208 59.490 58.200 0.138 0.000 1.368 154 S CB -0.759 62.540 63.200 0.166 0.000 1.255 154 S HN 2.112 nan 8.310 nan 0.000 0.450 155 G N -1.305 107.562 108.800 0.112 0.000 2.352 155 G HA2 0.473 4.433 3.960 0.000 0.000 0.303 155 G HA3 0.473 4.433 3.960 0.000 0.000 0.303 155 G C -0.293 174.660 174.900 0.089 0.000 1.593 155 G CA -0.114 45.041 45.100 0.091 0.000 0.963 155 G HN 0.770 nan 8.290 nan 0.000 0.685 156 R N -0.350 120.183 120.500 0.054 0.000 3.054 156 R HA -0.119 4.221 4.340 0.000 0.000 0.493 156 R C 0.627 176.902 176.300 -0.042 0.000 0.840 156 R CA 0.423 56.525 56.100 0.004 0.000 1.153 156 R CB -2.152 28.184 30.300 0.059 0.000 1.948 156 R HN 1.030 nan 8.270 nan 0.000 0.451 157 I N 1.185 121.768 120.570 0.021 0.000 3.163 157 I HA -0.212 3.958 4.170 0.000 0.000 0.332 157 I C 1.740 177.828 176.117 -0.048 0.000 1.205 157 I CA 2.246 63.567 61.300 0.035 0.000 1.473 157 I CB 0.126 38.150 38.000 0.041 0.000 1.300 157 I HN 0.580 nan 8.210 nan 0.000 0.532 158 G N 4.596 113.409 108.800 0.022 0.000 2.200 158 G HA2 -0.224 3.736 3.960 0.000 0.000 0.267 158 G HA3 -0.224 3.736 3.960 0.000 0.000 0.267 158 G C 1.057 175.783 174.900 -0.290 0.000 0.993 158 G CA 0.629 45.715 45.100 -0.024 0.000 0.701 158 G HN 1.856 nan 8.290 nan 0.000 0.524 159 G N -1.513 106.761 108.800 -0.877 0.000 2.179 159 G HA2 0.158 4.118 3.960 0.000 0.000 0.260 159 G HA3 0.158 4.118 3.960 0.000 0.000 0.260 159 G C 0.879 175.494 174.900 -0.474 0.000 0.977 159 G CA 1.094 45.488 45.100 -1.177 0.000 0.641 159 G HN 2.320 nan 8.290 nan 0.000 0.533 160 A N 0.496 123.138 122.820 -0.295 0.000 2.550 160 A HA 0.390 4.710 4.320 0.000 0.000 0.263 160 A C 1.309 178.810 177.584 -0.139 0.000 1.065 160 A CA 1.656 53.600 52.037 -0.155 0.000 0.786 160 A CB -0.120 18.820 19.000 -0.099 0.000 0.985 160 A HN 0.886 nan 8.150 nan 0.000 0.518 161 E N 1.344 121.483 120.200 -0.102 0.000 2.324 161 E HA -0.243 4.107 4.350 0.000 0.000 0.205 161 E C 0.663 177.233 176.600 -0.050 0.000 1.031 161 E CA 1.364 57.723 56.400 -0.068 0.000 0.836 161 E CB 0.135 29.811 29.700 -0.041 0.000 0.742 161 E HN 0.710 nan 8.360 nan 0.000 0.491 162 Q N 0.069 119.840 119.800 -0.047 0.000 2.333 162 Q HA 0.382 4.722 4.340 0.000 0.000 0.265 162 Q C -1.087 174.898 176.000 -0.024 0.000 0.989 162 Q CA -0.193 55.594 55.803 -0.027 0.000 0.842 162 Q CB 1.658 30.384 28.738 -0.018 0.000 1.262 162 Q HN 0.257 nan 8.270 nan 0.000 0.451 163 A N 4.053 126.868 122.820 -0.009 0.000 2.577 163 A HA 0.172 4.492 4.320 0.000 0.000 0.233 163 A C 0.297 177.890 177.584 0.014 0.000 1.076 163 A CA 0.664 52.705 52.037 0.007 0.000 0.767 163 A CB 0.442 19.455 19.000 0.023 0.000 1.017 163 A HN 0.903 nan 8.150 nan 0.000 0.511 164 R N -1.427 119.091 120.500 0.030 0.000 3.444 164 R HA 0.694 5.034 4.340 0.000 0.000 0.255 164 R C -1.460 174.879 176.300 0.065 0.000 1.246 164 R CA -0.307 55.817 56.100 0.040 0.000 0.990 164 R CB 1.491 31.810 30.300 0.032 0.000 1.503 164 R HN 0.741 nan 8.270 nan 0.000 0.449 165 T N 0.726 115.329 114.554 0.082 0.000 3.933 165 T HA 0.179 4.529 4.350 0.000 0.000 0.379 165 T C -2.112 172.678 174.700 0.150 0.000 1.232 165 T CA -0.537 61.633 62.100 0.117 0.000 1.122 165 T CB 1.351 70.297 68.868 0.131 0.000 1.239 165 T HN 0.388 nan 8.240 nan 0.000 0.475 166 E N 2.129 122.420 120.200 0.151 0.000 2.171 166 E HA 0.586 4.936 4.350 0.000 0.000 0.271 166 E C -0.640 176.087 176.600 0.212 0.000 0.916 166 E CA -0.506 56.001 56.400 0.178 0.000 0.774 166 E CB 0.931 30.706 29.700 0.126 0.000 1.128 166 E HN 0.524 nan 8.360 nan 0.000 0.403 167 W N 3.198 124.513 121.300 0.026 0.000 1.757 167 W HA 0.571 5.231 4.660 0.000 0.000 0.614 167 W C -0.050 176.483 176.519 0.023 0.000 1.321 167 W CA 1.138 58.494 57.345 0.018 0.000 1.000 167 W CB -0.239 29.223 29.460 0.004 0.000 3.199 167 W HN 0.623 nan 8.180 nan 0.000 0.735 168 A N -0.018 123.045 122.820 0.406 0.000 2.435 168 A HA 0.400 4.720 4.320 0.000 0.000 0.686 168 A C -0.691 176.940 177.584 0.078 0.000 0.138 168 A CA -0.290 51.878 52.037 0.219 0.000 0.026 168 A CB -1.739 17.331 19.000 0.116 0.000 3.973 168 A HN 1.786 nan 8.150 nan 0.000 0.548 169 A N 2.939 125.858 122.820 0.165 0.000 2.565 169 A HA 0.770 5.090 4.320 0.000 0.000 0.298 169 A C -0.802 176.856 177.584 0.124 0.000 1.062 169 A CA 0.120 52.200 52.037 0.072 0.000 0.723 169 A CB 1.060 20.028 19.000 -0.052 0.000 1.282 169 A HN 1.508 nan 8.150 nan 0.000 0.400 170 Q N 0.267 120.117 119.800 0.083 0.000 2.456 170 Q HA 0.678 5.018 4.340 0.000 0.000 0.283 170 Q C 0.104 176.155 176.000 0.085 0.000 1.084 170 Q CA -0.429 55.425 55.803 0.085 0.000 0.801 170 Q CB 2.283 31.066 28.738 0.075 0.000 1.434 170 Q HN 2.520 nan 8.270 nan 0.000 0.419 171 G N 1.486 110.337 108.800 0.085 0.000 2.999 171 G HA2 -0.274 3.686 3.960 0.000 0.000 0.686 171 G HA3 -0.274 3.686 3.960 0.000 0.000 0.686 171 G C -0.655 174.304 174.900 0.098 0.000 1.551 171 G CA -0.605 44.559 45.100 0.106 0.000 1.126 171 G HN 0.553 nan 8.290 nan 0.000 0.603 172 R N -0.484 120.065 120.500 0.081 0.000 2.505 172 R HA 0.161 4.501 4.340 0.000 0.000 0.274 172 R C 0.491 176.636 176.300 -0.259 0.000 0.955 172 R CA 0.984 57.036 56.100 -0.079 0.000 1.109 172 R CB 0.193 30.428 30.300 -0.109 0.000 0.890 172 R HN 0.690 nan 8.270 nan 0.000 0.415 173 V N 3.843 123.564 119.914 -0.321 0.000 2.886 173 V HA 0.094 4.214 4.120 0.000 0.000 0.368 173 V C -2.036 173.899 176.094 -0.266 0.000 1.313 173 V CA -1.064 61.055 62.300 -0.301 0.000 1.491 173 V CB 0.988 32.746 31.823 -0.108 0.000 1.345 173 V HN 0.781 nan 8.190 nan 0.000 0.646 174 P HA 0.107 nan 4.420 nan 0.000 0.257 174 P C 0.843 178.118 177.300 -0.041 0.000 1.269 174 P CA 0.393 63.391 63.100 -0.171 0.000 1.122 174 P CB 0.748 32.325 31.700 -0.204 0.000 1.285 175 L N 1.623 122.861 121.223 0.025 0.000 2.552 175 L HA -0.059 4.281 4.340 0.000 0.000 0.227 175 L C 1.830 178.717 176.870 0.029 0.000 1.146 175 L CA 0.768 55.637 54.840 0.049 0.000 0.858 175 L CB -0.785 41.280 42.059 0.010 0.000 0.969 175 L HN 0.380 nan 8.230 nan 0.000 0.451 176 H N -1.377 117.691 119.070 -0.003 0.000 2.520 176 H HA 0.021 4.577 4.556 0.000 0.000 0.279 176 H C 1.038 176.444 175.328 0.130 0.000 0.990 176 H CA 0.378 56.439 56.048 0.022 0.000 1.288 176 H CB 0.387 30.139 29.762 -0.017 0.000 1.446 176 H HN -0.040 nan 8.280 nan 0.000 0.538 177 T N 1.655 116.325 114.554 0.193 0.000 2.750 177 T HA 0.037 4.387 4.350 0.000 0.000 0.286 177 T C -0.011 174.783 174.700 0.157 0.000 0.911 177 T CA -0.500 61.685 62.100 0.142 0.000 1.130 177 T CB -0.456 68.454 68.868 0.070 0.000 0.873 177 T HN 0.082 nan 8.240 nan 0.000 0.536 178 L N 7.705 129.012 121.223 0.139 0.000 2.400 178 L HA 0.368 4.708 4.340 0.000 0.000 0.262 178 L C 1.293 178.149 176.870 -0.024 0.000 1.309 178 L CA 0.673 55.512 54.840 -0.002 0.000 1.186 178 L CB -0.994 41.001 42.059 -0.107 0.000 1.375 178 L HN 0.845 nan 8.230 nan 0.000 0.433 179 R N 1.569 122.082 120.500 0.022 0.000 2.458 179 R HA -0.010 4.330 4.340 0.000 0.000 0.039 179 R C 0.856 177.224 176.300 0.112 0.000 0.512 179 R CA 0.748 56.871 56.100 0.038 0.000 0.900 179 R CB -1.162 29.163 30.300 0.041 0.000 0.866 179 R HN 0.350 nan 8.270 nan 0.000 0.569 180 A N 2.126 125.037 122.820 0.151 0.000 1.917 180 A HA -0.184 4.136 4.320 0.000 0.000 0.219 180 A C 0.965 178.757 177.584 0.347 0.000 1.182 180 A CA 1.884 54.095 52.037 0.290 0.000 0.633 180 A CB -0.624 18.475 19.000 0.165 0.000 0.819 180 A HN 0.766 nan 8.150 nan 0.000 0.448 181 N N -1.607 117.202 118.700 0.180 0.000 2.621 181 N HA -0.142 4.598 4.740 0.000 0.000 0.269 181 N C -0.900 174.711 175.510 0.169 0.000 1.154 181 N CA 0.787 53.905 53.050 0.113 0.000 0.696 181 N CB -1.892 36.631 38.487 0.060 0.000 0.878 181 N HN 0.475 nan 8.380 nan 0.000 0.550 182 I N 0.985 121.653 120.570 0.163 0.000 2.390 182 I HA 0.185 4.355 4.170 0.000 0.000 0.283 182 I C 0.320 176.495 176.117 0.097 0.000 1.016 182 I CA -0.951 60.465 61.300 0.193 0.000 1.151 182 I CB 1.068 39.216 38.000 0.246 0.000 1.293 182 I HN 0.303 nan 8.210 nan 0.000 0.458 183 D N 5.971 126.411 120.400 0.066 0.000 2.450 183 D HA -0.035 4.605 4.640 0.000 0.000 0.247 183 D C -1.047 175.251 176.300 -0.004 0.000 1.162 183 D CA 0.650 54.662 54.000 0.019 0.000 0.879 183 D CB 0.519 41.318 40.800 -0.002 0.000 1.163 183 D HN 0.362 nan 8.370 nan 0.000 0.472 184 Y N 2.080 122.265 120.300 -0.192 0.000 2.468 184 Y HA 0.609 5.159 4.550 0.000 0.000 0.342 184 Y C -0.245 175.534 175.900 -0.202 0.000 1.021 184 Y CA -0.520 57.373 58.100 -0.345 0.000 1.079 184 Y CB 1.890 40.029 38.460 -0.535 0.000 1.226 184 Y HN 0.376 nan 8.280 nan 0.000 0.460 185 G N 4.650 112.845 108.800 -1.009 0.000 2.753 185 G HA2 0.441 4.401 3.960 0.000 0.000 0.297 185 G HA3 0.441 4.401 3.960 0.000 0.000 0.297 185 G C -2.638 171.877 174.900 -0.642 0.000 1.430 185 G CA -0.684 44.069 45.100 -0.578 0.000 1.040 185 G HN 0.600 nan 8.290 nan 0.000 0.530 186 F N 2.196 121.903 119.950 -0.405 0.000 2.495 186 F HA 0.847 5.374 4.527 0.000 0.000 0.327 186 F C -0.246 175.492 175.800 -0.102 0.000 1.103 186 F CA -1.229 56.636 58.000 -0.224 0.000 0.949 186 F CB 2.230 41.221 39.000 -0.015 0.000 1.142 186 F HN 0.765 nan 8.300 nan 0.000 0.457 187 A N 7.037 129.223 122.820 -1.057 0.000 2.374 187 A HA 0.577 4.897 4.320 0.000 0.000 0.305 187 A C -1.059 175.869 177.584 -1.094 0.000 1.053 187 A CA -0.706 50.793 52.037 -0.897 0.000 0.726 187 A CB 1.116 19.879 19.000 -0.396 0.000 1.229 187 A HN 0.928 nan 8.150 nan 0.000 0.431 188 L N 1.462 122.196 121.223 -0.815 0.000 2.498 188 L HA 0.582 4.922 4.340 0.000 0.000 0.159 188 L C 0.869 177.609 176.870 -0.216 0.000 0.961 188 L CA 1.383 55.984 54.840 -0.397 0.000 1.333 188 L CB 0.753 42.692 42.059 -0.201 0.000 1.855 188 L HN 1.461 nan 8.230 nan 0.000 0.451 189 A N 0.268 123.022 122.820 -0.110 0.000 1.953 189 A HA 0.151 4.471 4.320 0.000 0.000 0.232 189 A C -0.082 177.466 177.584 -0.060 0.000 2.799 189 A CA -0.552 51.440 52.037 -0.075 0.000 2.066 189 A CB -0.741 18.235 19.000 -0.041 0.000 0.321 189 A HN 0.634 nan 8.150 nan 0.000 0.918 190 R N 0.661 121.121 120.500 -0.066 0.000 2.500 190 R HA 0.276 4.616 4.340 0.000 0.000 0.281 190 R C 0.149 176.373 176.300 -0.126 0.000 0.953 190 R CA 1.209 57.267 56.100 -0.070 0.000 1.108 190 R CB 0.168 30.432 30.300 -0.060 0.000 0.901 190 R HN 0.441 nan 8.270 nan 0.000 0.410 191 T N 0.227 114.661 114.554 -0.199 0.000 2.910 191 T HA 0.083 4.433 4.350 0.000 0.000 0.287 191 T C 1.230 175.712 174.700 -0.362 0.000 1.050 191 T CA -0.633 61.226 62.100 -0.401 0.000 1.011 191 T CB 1.792 70.123 68.868 -0.895 0.000 1.195 191 T HN 0.628 nan 8.240 nan 0.000 0.540 192 T N -0.091 114.214 114.554 -0.415 0.000 3.051 192 T HA -0.097 4.253 4.350 0.000 0.000 0.269 192 T C 1.190 175.838 174.700 -0.086 0.000 1.127 192 T CA 1.563 63.551 62.100 -0.185 0.000 1.107 192 T CB -0.361 68.451 68.868 -0.092 0.000 0.898 192 T HN 0.675 nan 8.240 nan 0.000 0.517 193 Y N -1.396 118.917 120.300 0.021 0.000 2.423 193 Y HA 0.662 5.212 4.550 0.000 0.000 0.257 193 Y C 0.625 176.538 175.900 0.023 0.000 1.087 193 Y CA -0.665 57.447 58.100 0.021 0.000 1.258 193 Y CB 0.144 38.617 38.460 0.021 0.000 1.237 193 Y HN 0.185 nan 8.280 nan 0.000 0.517 194 G N 0.120 108.983 108.800 0.106 0.000 2.368 194 G HA2 0.317 4.277 3.960 0.000 0.000 0.303 194 G HA3 0.317 4.277 3.960 0.000 0.000 0.303 194 G C -1.731 173.223 174.900 0.090 0.000 1.590 194 G CA -0.668 44.519 45.100 0.144 0.000 0.938 194 G HN 0.114 nan 8.290 nan 0.000 0.675 195 V N 0.963 120.921 119.914 0.073 0.000 2.673 195 V HA 0.395 4.515 4.120 0.000 0.000 0.303 195 V C 0.493 176.655 176.094 0.113 0.000 1.046 195 V CA 0.381 62.722 62.300 0.068 0.000 1.126 195 V CB 0.539 32.405 31.823 0.072 0.000 0.934 195 V HN 0.621 nan 8.190 nan 0.000 0.487 196 L N 4.928 126.215 121.223 0.107 0.000 2.504 196 L HA 0.578 4.918 4.340 0.000 0.000 0.265 196 L C 0.483 177.435 176.870 0.136 0.000 0.975 196 L CA -0.517 54.406 54.840 0.139 0.000 0.864 196 L CB 1.342 43.495 42.059 0.158 0.000 1.212 196 L HN 0.691 nan 8.230 nan 0.000 0.416 197 G N 1.835 110.776 108.800 0.235 0.000 2.606 197 G HA2 0.508 4.468 3.960 0.000 0.000 0.252 197 G HA3 0.508 4.468 3.960 0.000 0.000 0.252 197 G C -0.522 174.533 174.900 0.258 0.000 1.206 197 G CA -0.289 45.039 45.100 0.381 0.000 0.861 197 G HN 0.294 nan 8.290 nan 0.000 0.561 198 V N 1.180 121.183 119.914 0.148 0.000 2.524 198 V HA 0.317 4.437 4.120 0.000 0.000 0.297 198 V C -0.234 175.942 176.094 0.136 0.000 1.035 198 V CA -0.851 61.504 62.300 0.092 0.000 0.867 198 V CB 1.677 33.482 31.823 -0.030 0.000 1.004 198 V HN 0.707 nan 8.190 nan 0.000 0.426 199 K N 3.345 123.844 120.400 0.165 0.000 2.183 199 K HA 0.838 5.158 4.320 0.000 0.000 0.274 199 K C -0.286 176.329 176.600 0.025 0.000 1.009 199 K CA -0.315 56.028 56.287 0.094 0.000 0.888 199 K CB 2.186 34.839 32.500 0.255 0.000 1.078 199 K HN 0.780 nan 8.250 nan 0.000 0.459 200 A N 3.281 125.992 122.820 -0.181 0.000 2.355 200 A HA 0.616 4.936 4.320 0.000 0.000 0.317 200 A C -1.666 175.820 177.584 -0.164 0.000 1.094 200 A CA -0.634 51.352 52.037 -0.085 0.000 0.764 200 A CB 0.580 19.505 19.000 -0.124 0.000 1.230 200 A HN 0.628 nan 8.150 nan 0.000 0.448 201 Y N 1.474 121.718 120.300 -0.093 0.000 2.338 201 Y HA 0.583 5.133 4.550 0.000 0.000 0.333 201 Y C -0.280 175.627 175.900 0.012 0.000 0.968 201 Y CA -0.729 57.357 58.100 -0.023 0.000 1.123 201 Y CB 1.834 40.289 38.460 -0.009 0.000 1.165 201 Y HN 0.522 nan 8.280 nan 0.000 0.452 202 I N 4.669 125.336 120.570 0.160 0.000 2.439 202 I HA 0.246 4.416 4.170 0.000 0.000 0.285 202 I C -1.035 175.203 176.117 0.201 0.000 1.021 202 I CA -0.836 60.551 61.300 0.144 0.000 1.091 202 I CB 1.382 39.419 38.000 0.062 0.000 1.242 202 I HN 0.390 nan 8.210 nan 0.000 0.439 203 F N 8.487 128.471 119.950 0.057 0.000 2.404 203 F HA 0.665 5.192 4.527 0.000 0.000 0.345 203 F C -0.897 174.922 175.800 0.032 0.000 1.110 203 F CA -1.022 57.007 58.000 0.049 0.000 1.130 203 F CB 0.790 39.822 39.000 0.052 0.000 1.129 203 F HN 0.228 nan 8.300 nan 0.000 0.500 204 L N 6.344 127.210 121.223 -0.595 0.000 2.529 204 L HA 0.611 4.951 4.340 0.000 0.000 0.260 204 L C 0.230 176.728 176.870 -0.621 0.000 0.997 204 L CA -0.858 53.629 54.840 -0.588 0.000 0.885 204 L CB 0.875 42.796 42.059 -0.230 0.000 1.185 204 L HN 1.004 nan 8.230 nan 0.000 0.442 205 G N 1.686 109.992 108.800 -0.823 0.000 3.016 205 G HA2 -0.198 3.762 3.960 0.000 0.000 0.518 205 G HA3 -0.198 3.762 3.960 0.000 0.000 0.518 205 G C -0.129 174.696 174.900 -0.126 0.000 1.586 205 G CA 0.321 45.195 45.100 -0.376 0.000 1.051 205 G HN 0.735 nan 8.290 nan 0.000 0.572 206 E N -0.573 119.649 120.200 0.036 0.000 3.651 206 E HA 0.614 4.964 4.350 0.000 0.000 0.355 206 E C 1.281 177.913 176.600 0.054 0.000 0.603 206 E CA -0.327 56.142 56.400 0.116 0.000 1.746 206 E CB -0.174 29.622 29.700 0.162 0.000 2.323 206 E HN 1.136 nan 8.360 nan 0.000 0.497 207 V N 0.000 119.944 119.914 0.051 0.000 2.409 207 V HA 0.000 4.120 4.120 0.000 0.000 0.244 207 V CA 0.000 62.318 62.300 0.030 0.000 1.235 207 V CB 0.000 31.834 31.823 0.019 0.000 1.184 207 V HN 0.000 nan 8.190 nan 0.000 0.556