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 3i8h_1_F 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 IFLGE 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 0.000 174.861 174.900 -0.065 0.000 0.946 2 G CA 0.000 45.064 45.100 -0.059 0.000 0.502 3 N N 0.537 119.190 118.700 -0.079 0.000 3.635 3 N HA 0.529 5.269 4.740 0.000 0.000 0.347 3 N C -0.569 174.876 175.510 -0.109 0.000 1.596 3 N CA -0.667 52.330 53.050 -0.087 0.000 0.778 3 N CB 0.201 38.638 38.487 -0.084 0.000 2.436 3 N HN 0.472 nan 8.380 nan 0.000 0.569 4 K N -0.000 120.322 120.400 -0.130 0.000 7.179 4 K HA -0.110 4.210 4.320 0.000 0.000 0.702 4 K C -0.240 176.251 176.600 -0.182 0.000 2.556 4 K CA 0.416 56.601 56.287 -0.170 0.000 1.884 4 K CB -0.882 31.532 32.500 -0.143 0.000 2.172 4 K HN 0.596 nan 8.250 nan 0.000 0.261 5 I N 0.771 121.191 120.570 -0.249 0.000 2.662 5 I HA 0.200 4.370 4.170 0.000 0.000 0.291 5 I C 0.613 176.625 176.117 -0.175 0.000 1.046 5 I CA -0.300 60.878 61.300 -0.204 0.000 1.361 5 I CB 0.844 38.692 38.000 -0.254 0.000 1.429 5 I HN 0.672 nan 8.210 nan 0.000 0.558 6 H N 6.921 125.859 119.070 -0.221 0.000 3.026 6 H HA 0.138 4.694 4.556 0.000 0.000 0.289 6 H C -1.490 173.709 175.328 -0.215 0.000 1.022 6 H CA -1.181 54.688 56.048 -0.298 0.000 1.477 6 H CB 0.889 30.522 29.762 -0.214 0.000 1.510 6 H HN 0.453 nan 8.280 nan 0.000 0.535 7 P HA -0.276 nan 4.420 nan 0.000 0.216 7 P C 1.449 178.827 177.300 0.130 0.000 1.154 7 P CA 1.143 64.300 63.100 0.095 0.000 0.865 7 P CB 0.384 32.087 31.700 0.004 0.000 0.789 8 I N 0.529 121.153 120.570 0.090 0.000 2.072 8 I HA -0.148 4.022 4.170 0.000 0.000 0.235 8 I C 2.846 178.852 176.117 -0.185 0.000 1.058 8 I CA 2.159 63.388 61.300 -0.118 0.000 1.320 8 I CB -2.363 35.458 38.000 -0.299 0.000 1.047 8 I HN 0.039 nan 8.210 nan 0.000 0.397 9 G N 0.236 108.831 108.800 -0.342 0.000 2.475 9 G HA2 -0.324 3.636 3.960 0.000 0.000 0.220 9 G HA3 -0.324 3.636 3.960 0.000 0.000 0.220 9 G C 1.690 176.583 174.900 -0.012 0.000 1.125 9 G CA 0.633 45.629 45.100 -0.173 0.000 0.755 9 G HN 0.251 nan 8.290 nan 0.000 0.565 10 F N 1.873 121.748 119.950 -0.125 0.000 2.051 10 F HA -0.038 4.489 4.527 0.000 0.000 0.296 10 F C 2.766 178.510 175.800 -0.094 0.000 1.122 10 F CA 1.425 59.372 58.000 -0.088 0.000 1.201 10 F CB -0.196 38.764 39.000 -0.066 0.000 0.978 10 F HN -0.040 nan 8.300 nan 0.000 0.472 11 R N 0.309 120.779 120.500 -0.050 0.000 2.075 11 R HA -0.138 4.202 4.340 0.000 0.000 0.230 11 R C 2.246 178.410 176.300 -0.227 0.000 1.140 11 R CA 1.063 57.061 56.100 -0.169 0.000 0.928 11 R CB -1.480 28.781 30.300 -0.066 0.000 0.834 11 R HN 0.359 nan 8.270 nan 0.000 0.429 12 L N -0.520 120.564 121.223 -0.232 0.000 3.162 12 L HA -0.321 4.019 4.340 0.000 0.000 0.211 12 L C 1.829 178.396 176.870 -0.505 0.000 3.810 12 L CA 2.688 57.303 54.840 -0.376 0.000 0.609 12 L CB -1.889 39.976 42.059 -0.323 0.000 2.910 12 L HN 0.531 nan 8.230 nan 0.000 0.389 13 G N -0.914 107.651 108.800 -0.393 0.000 2.807 13 G HA2 0.165 4.125 3.960 0.000 0.000 0.207 13 G HA3 0.165 4.125 3.960 0.000 0.000 0.207 13 G C 0.585 175.320 174.900 -0.275 0.000 1.151 13 G CA 0.789 45.673 45.100 -0.359 0.000 0.800 13 G HN 0.520 nan 8.290 nan 0.000 0.523 14 I N -4.093 116.319 120.570 -0.263 0.000 2.961 14 I HA 0.282 4.452 4.170 0.000 0.000 0.303 14 I C 0.913 176.938 176.117 -0.154 0.000 1.505 14 I CA -0.050 61.140 61.300 -0.182 0.000 0.964 14 I CB 0.914 38.825 38.000 -0.149 0.000 1.348 14 I HN 0.097 nan 8.210 nan 0.000 0.508 15 T N 1.388 115.881 114.554 -0.101 0.000 11.905 15 T HA -0.283 4.067 4.350 0.000 0.000 0.415 15 T C 0.176 174.835 174.700 -0.069 0.000 1.473 15 T CA 2.238 64.301 62.100 -0.061 0.000 2.431 15 T CB -0.717 68.132 68.868 -0.030 0.000 2.843 15 T HN 0.904 nan 8.240 nan 0.000 0.889 16 R N 1.607 122.036 120.500 -0.118 0.000 2.628 16 R HA 0.634 4.974 4.340 0.000 0.000 0.288 16 R C -2.041 174.124 176.300 -0.225 0.000 0.980 16 R CA -0.705 55.320 56.100 -0.125 0.000 0.891 16 R CB 1.608 31.845 30.300 -0.105 0.000 1.188 16 R HN 0.094 nan 8.270 nan 0.000 0.450 17 D N 1.995 122.283 120.400 -0.187 0.000 2.326 17 D HA 0.325 4.965 4.640 0.000 0.000 0.248 17 D C -0.217 175.966 176.300 -0.196 0.000 1.001 17 D CA -0.271 53.574 54.000 -0.258 0.000 0.961 17 D CB 0.778 41.525 40.800 -0.089 0.000 1.183 17 D HN 0.322 nan 8.370 nan 0.000 0.502 18 W N 1.151 122.421 121.300 -0.050 0.000 2.377 18 W HA -0.047 4.613 4.660 0.000 0.000 0.341 18 W C 1.468 177.957 176.519 -0.049 0.000 1.240 18 W CA 0.325 57.630 57.345 -0.067 0.000 1.311 18 W CB 0.164 29.561 29.460 -0.105 0.000 1.175 18 W HN 0.611 nan 8.180 nan 0.000 0.571 19 E N 0.767 121.073 120.200 0.176 0.000 2.435 19 E HA -0.061 4.289 4.350 0.000 0.000 0.195 19 E C 0.118 176.788 176.600 0.117 0.000 1.029 19 E CA 0.436 56.895 56.400 0.098 0.000 0.865 19 E CB 0.371 30.111 29.700 0.066 0.000 0.833 19 E HN 0.168 nan 8.360 nan 0.000 0.510 20 S N 0.313 116.087 115.700 0.124 0.000 2.653 20 S HA 0.277 4.747 4.470 0.000 0.000 0.268 20 S C -1.669 172.825 174.600 -0.176 0.000 1.153 20 S CA -1.009 57.240 58.200 0.082 0.000 1.036 20 S CB 0.597 63.883 63.200 0.143 0.000 1.103 20 S HN 0.173 nan 8.310 nan 0.000 0.466 21 R N 3.889 124.311 120.500 -0.131 0.000 2.561 21 R HA 0.725 5.065 4.340 0.000 0.000 0.297 21 R C -1.214 174.981 176.300 -0.174 0.000 0.969 21 R CA -0.674 55.210 56.100 -0.361 0.000 0.879 21 R CB 0.444 30.682 30.300 -0.103 0.000 1.178 21 R HN 0.750 nan 8.270 nan 0.000 0.445 22 W N 1.774 122.963 121.300 -0.185 0.000 3.979 22 W HA 0.206 4.866 4.660 0.000 0.000 0.265 22 W C -1.747 174.646 176.519 -0.211 0.000 1.273 22 W CA -1.348 55.912 57.345 -0.141 0.000 1.231 22 W CB -0.385 29.002 29.460 -0.122 0.000 1.236 22 W HN 0.568 nan 8.180 nan 0.000 0.564 23 Y N 2.658 122.999 120.300 0.068 0.000 2.258 23 Y HA 0.528 5.078 4.550 0.000 0.000 0.345 23 Y C 0.109 176.078 175.900 0.116 0.000 1.303 23 Y CA 1.285 59.372 58.100 -0.022 0.000 1.537 23 Y CB 0.904 39.352 38.460 -0.020 0.000 1.383 23 Y HN 0.812 nan 8.280 nan 0.000 0.606 24 A N 1.802 123.892 122.820 -1.217 0.000 2.319 24 A HA 0.462 4.782 4.320 0.000 0.000 0.298 24 A C -0.434 176.670 177.584 -0.800 0.000 1.003 24 A CA -0.378 51.295 52.037 -0.607 0.000 0.901 24 A CB -0.741 18.192 19.000 -0.112 0.000 1.042 24 A HN 1.304 nan 8.150 nan 0.000 0.352 25 G N 0.998 109.595 108.800 -0.339 0.000 2.667 25 G HA2 0.406 4.366 3.960 0.000 0.000 0.250 25 G HA3 0.406 4.366 3.960 0.000 0.000 0.250 25 G C 0.796 175.697 174.900 0.002 0.000 1.212 25 G CA -0.058 44.998 45.100 -0.074 0.000 0.874 25 G HN 1.383 nan 8.290 nan 0.000 0.561 26 K N -0.416 120.010 120.400 0.043 0.000 2.585 26 K HA 0.003 4.323 4.320 0.000 0.000 0.194 26 K C 1.364 177.988 176.600 0.040 0.000 1.037 26 K CA 0.834 57.145 56.287 0.040 0.000 0.964 26 K CB 0.139 32.653 32.500 0.024 0.000 0.787 26 K HN 0.249 nan 8.250 nan 0.000 0.488 27 K N 0.655 121.093 120.400 0.063 0.000 2.314 27 K HA 0.028 4.348 4.320 0.000 0.000 0.198 27 K C 1.329 178.012 176.600 0.139 0.000 1.045 27 K CA 0.786 57.123 56.287 0.083 0.000 0.988 27 K CB 0.459 33.009 32.500 0.083 0.000 0.783 27 K HN 0.415 nan 8.250 nan 0.000 0.484 28 Q N -1.686 118.201 119.800 0.145 0.000 2.167 28 Q HA 0.114 4.454 4.340 0.000 0.000 0.251 28 Q C 1.349 177.462 176.000 0.188 0.000 0.768 28 Q CA -0.180 55.780 55.803 0.262 0.000 0.944 28 Q CB 0.253 29.114 28.738 0.204 0.000 1.179 28 Q HN 0.227 nan 8.270 nan 0.000 0.478 29 Y N 2.827 123.134 120.300 0.011 0.000 2.108 29 Y HA -0.445 4.105 4.550 0.000 0.000 0.274 29 Y C 2.566 178.494 175.900 0.046 0.000 1.229 29 Y CA 2.112 60.263 58.100 0.084 0.000 1.129 29 Y CB 0.100 38.550 38.460 -0.016 0.000 0.946 29 Y HN 0.085 nan 8.280 nan 0.000 0.509 30 R N -0.400 120.134 120.500 0.056 0.000 2.094 30 R HA -0.250 4.090 4.340 0.000 0.000 0.239 30 R C 2.151 178.412 176.300 -0.065 0.000 1.137 30 R CA 2.250 58.270 56.100 -0.132 0.000 0.943 30 R CB -0.600 29.482 30.300 -0.365 0.000 0.850 30 R HN 0.530 nan 8.270 nan 0.000 0.433 31 H N 0.487 119.612 119.070 0.092 0.000 2.321 31 H HA -0.134 4.422 4.556 0.000 0.000 0.300 31 H C 2.291 177.629 175.328 0.018 0.000 1.087 31 H CA 1.753 57.825 56.048 0.039 0.000 1.319 31 H CB -0.405 29.359 29.762 0.003 0.000 1.379 31 H HN 0.292 nan 8.280 nan 0.000 0.501 32 L N 0.194 121.480 121.223 0.106 0.000 2.083 32 L HA -0.165 4.175 4.340 0.000 0.000 0.209 32 L C 2.649 179.547 176.870 0.046 0.000 1.083 32 L CA 0.550 55.284 54.840 -0.178 0.000 0.752 32 L CB -0.387 41.245 42.059 -0.711 0.000 0.899 32 L HN 0.140 nan 8.230 nan 0.000 0.433 33 L N 0.086 121.555 121.223 0.410 0.000 2.093 33 L HA -0.183 4.157 4.340 0.000 0.000 0.208 33 L C 2.307 179.321 176.870 0.240 0.000 1.085 33 L CA 1.470 56.597 54.840 0.477 0.000 0.755 33 L CB -0.411 41.924 42.059 0.460 0.000 0.904 33 L HN 0.157 nan 8.230 nan 0.000 0.435 34 L N -0.549 120.768 121.223 0.156 0.000 1.976 34 L HA -0.234 4.106 4.340 0.000 0.000 0.209 34 L C 2.476 179.395 176.870 0.083 0.000 1.071 34 L CA 2.076 56.977 54.840 0.102 0.000 0.746 34 L CB -0.623 41.487 42.059 0.085 0.000 0.890 34 L HN 0.407 nan 8.230 nan 0.000 0.432 35 E N -0.127 120.108 120.200 0.059 0.000 2.136 35 E HA -0.320 4.030 4.350 0.000 0.000 0.202 35 E C 1.734 178.355 176.600 0.035 0.000 1.019 35 E CA 2.166 58.580 56.400 0.022 0.000 0.819 35 E CB -0.105 29.576 29.700 -0.031 0.000 0.739 35 E HN 0.634 nan 8.360 nan 0.000 0.458 36 D N -0.217 120.226 120.400 0.071 0.000 2.097 36 D HA -0.175 4.465 4.640 0.000 0.000 0.195 36 D C 2.045 178.406 176.300 0.101 0.000 0.989 36 D CA 1.016 55.082 54.000 0.111 0.000 0.827 36 D CB -0.301 40.637 40.800 0.230 0.000 0.966 36 D HN 0.217 nan 8.370 nan 0.000 0.456 37 Q N 0.523 120.386 119.800 0.104 0.000 2.050 37 Q HA -0.074 4.266 4.340 0.000 0.000 0.202 37 Q C 2.260 178.295 176.000 0.058 0.000 0.980 37 Q CA 1.098 56.950 55.803 0.082 0.000 0.840 37 Q CB -0.399 28.386 28.738 0.079 0.000 0.898 37 Q HN 0.444 nan 8.270 nan 0.000 0.424 38 R N 0.052 120.582 120.500 0.050 0.000 2.096 38 R HA -0.039 4.301 4.340 0.000 0.000 0.235 38 R C 2.462 178.782 176.300 0.033 0.000 1.127 38 R CA 0.996 57.118 56.100 0.036 0.000 0.968 38 R CB -0.476 29.841 30.300 0.029 0.000 0.861 38 R HN 0.249 nan 8.270 nan 0.000 0.440 39 I N 0.890 121.483 120.570 0.037 0.000 2.072 39 I HA -0.288 3.882 4.170 0.000 0.000 0.235 39 I C 2.544 178.686 176.117 0.041 0.000 1.058 39 I CA 1.405 62.726 61.300 0.036 0.000 1.320 39 I CB -0.330 37.693 38.000 0.039 0.000 1.047 39 I HN 0.110 nan 8.210 nan 0.000 0.397 40 R N 0.820 121.351 120.500 0.052 0.000 2.226 40 R HA -0.170 4.170 4.340 0.000 0.000 0.246 40 R C 2.145 178.468 176.300 0.037 0.000 1.161 40 R CA 1.156 57.285 56.100 0.049 0.000 0.997 40 R CB -0.764 29.570 30.300 0.057 0.000 0.870 40 R HN 0.568 nan 8.270 nan 0.000 0.465 41 G N 1.586 110.406 108.800 0.033 0.000 2.666 41 G HA2 -0.290 3.670 3.960 0.000 0.000 0.215 41 G HA3 -0.290 3.670 3.960 0.000 0.000 0.215 41 G C 1.221 176.134 174.900 0.022 0.000 1.294 41 G CA 0.456 45.570 45.100 0.023 0.000 0.811 41 G HN 0.219 nan 8.290 nan 0.000 0.594 42 L N 0.677 121.914 121.223 0.023 0.000 2.137 42 L HA -0.056 4.284 4.340 0.000 0.000 0.213 42 L C 2.737 179.627 176.870 0.032 0.000 1.085 42 L CA 1.336 56.191 54.840 0.024 0.000 0.760 42 L CB -0.359 41.713 42.059 0.022 0.000 0.893 42 L HN 0.302 nan 8.230 nan 0.000 0.434 43 L N -1.427 119.818 121.223 0.037 0.000 1.982 43 L HA -0.149 4.191 4.340 0.000 0.000 0.206 43 L C 2.544 179.448 176.870 0.056 0.000 1.078 43 L CA 1.242 56.109 54.840 0.046 0.000 0.749 43 L CB -0.861 41.227 42.059 0.049 0.000 0.894 43 L HN 0.183 nan 8.230 nan 0.000 0.436 44 E N 0.431 120.659 120.200 0.046 0.000 2.114 44 E HA -0.300 4.050 4.350 0.000 0.000 0.199 44 E C 1.922 178.550 176.600 0.047 0.000 1.008 44 E CA 1.601 58.026 56.400 0.041 0.000 0.810 44 E CB -0.105 29.598 29.700 0.004 0.000 0.739 44 E HN 0.375 nan 8.360 nan 0.000 0.456 45 K N 0.930 121.348 120.400 0.030 0.000 1.995 45 K HA -0.142 4.178 4.320 0.000 0.000 0.217 45 K C 2.058 178.716 176.600 0.097 0.000 1.030 45 K CA 1.206 57.512 56.287 0.031 0.000 0.971 45 K CB -0.070 32.438 32.500 0.013 0.000 0.775 45 K HN -0.057 nan 8.250 nan 0.000 0.446 46 E N 0.543 120.786 120.200 0.070 0.000 2.065 46 E HA -0.231 4.119 4.350 0.000 0.000 0.201 46 E C 1.693 178.343 176.600 0.084 0.000 1.016 46 E CA 1.269 57.712 56.400 0.071 0.000 0.818 46 E CB -0.222 29.504 29.700 0.043 0.000 0.749 46 E HN 0.214 nan 8.360 nan 0.000 0.453 47 L N 1.285 122.555 121.223 0.078 0.000 2.821 47 L HA -0.083 4.257 4.340 0.000 0.000 0.254 47 L C 1.341 178.271 176.870 0.100 0.000 1.151 47 L CA 0.727 55.607 54.840 0.067 0.000 0.937 47 L CB -0.626 41.467 42.059 0.057 0.000 1.141 47 L HN 0.153 nan 8.230 nan 0.000 0.425 48 Y N -1.319 118.979 120.300 -0.003 0.000 2.314 48 Y HA -0.093 4.457 4.550 0.000 0.000 0.294 48 Y C 2.338 178.232 175.900 -0.009 0.000 1.119 48 Y CA 1.138 59.233 58.100 -0.009 0.000 1.179 48 Y CB -0.351 38.100 38.460 -0.016 0.000 1.025 48 Y HN 0.262 nan 8.280 nan 0.000 0.541 49 S N 1.094 116.626 115.700 -0.281 0.000 2.381 49 S HA -0.339 4.131 4.470 0.000 0.000 0.230 49 S C 2.209 176.629 174.600 -0.299 0.000 1.052 49 S CA 1.688 59.676 58.200 -0.354 0.000 1.068 49 S CB -1.063 62.052 63.200 -0.141 0.000 0.918 49 S HN 0.644 nan 8.310 nan 0.000 0.448 50 A N 0.674 123.394 122.820 -0.166 0.000 2.172 50 A HA 0.406 4.726 4.320 0.000 0.000 0.216 50 A C 1.433 178.948 177.584 -0.114 0.000 1.154 50 A CA 0.809 52.781 52.037 -0.108 0.000 0.701 50 A CB -1.069 17.902 19.000 -0.047 0.000 0.789 50 A HN 1.259 nan 8.150 nan 0.000 0.465 51 G N 0.099 108.796 108.800 -0.172 0.000 2.502 51 G HA2 -0.122 3.838 3.960 0.000 0.000 0.273 51 G HA3 -0.122 3.838 3.960 0.000 0.000 0.273 51 G C -0.037 174.868 174.900 0.009 0.000 1.021 51 G CA 0.192 45.232 45.100 -0.099 0.000 1.333 51 G HN 1.418 nan 8.290 nan 0.000 0.508 52 L N -0.419 120.842 121.223 0.062 0.000 2.479 52 L HA 0.879 5.219 4.340 0.000 0.000 0.249 52 L C 1.068 177.979 176.870 0.068 0.000 1.178 52 L CA -0.226 54.657 54.840 0.071 0.000 0.811 52 L CB 1.561 43.669 42.059 0.081 0.000 1.187 52 L HN 0.762 nan 8.230 nan 0.000 0.480 53 A N 0.458 123.312 122.820 0.056 0.000 2.530 53 A HA 0.396 4.716 4.320 0.000 0.000 0.214 53 A C 0.557 178.130 177.584 -0.017 0.000 1.352 53 A CA -0.249 51.804 52.037 0.027 0.000 1.035 53 A CB 0.396 19.416 19.000 0.033 0.000 1.296 53 A HN 0.808 nan 8.150 nan 0.000 0.563 54 R N -1.250 119.225 120.500 -0.042 0.000 2.663 54 R HA 0.575 4.915 4.340 0.000 0.000 0.267 54 R C -2.318 173.915 176.300 -0.111 0.000 1.038 54 R CA -0.284 55.719 56.100 -0.161 0.000 0.886 54 R CB 2.052 32.078 30.300 -0.457 0.000 1.249 54 R HN 0.025 nan 8.270 nan 0.000 0.463 55 V N 3.059 122.924 119.914 -0.081 0.000 2.538 55 V HA 0.200 4.320 4.120 0.000 0.000 0.265 55 V C -0.977 175.134 176.094 0.029 0.000 0.977 55 V CA -0.743 61.565 62.300 0.015 0.000 0.852 55 V CB 1.176 33.026 31.823 0.046 0.000 1.058 55 V HN 0.659 nan 8.190 nan 0.000 0.462 56 D N 3.820 124.245 120.400 0.043 0.000 2.308 56 D HA 0.512 5.152 4.640 0.000 0.000 0.251 56 D C -0.488 175.894 176.300 0.137 0.000 1.127 56 D CA 0.196 54.253 54.000 0.095 0.000 0.876 56 D CB 1.341 42.232 40.800 0.152 0.000 1.176 56 D HN 0.393 nan 8.370 nan 0.000 0.446 57 I N 2.402 123.069 120.570 0.162 0.000 2.608 57 I HA 0.329 4.499 4.170 0.000 0.000 0.295 57 I C -0.059 176.211 176.117 0.256 0.000 1.049 57 I CA -0.732 60.682 61.300 0.191 0.000 1.063 57 I CB 2.115 40.247 38.000 0.220 0.000 1.248 57 I HN 0.216 nan 8.210 nan 0.000 0.424 58 E N 4.961 125.283 120.200 0.202 0.000 2.340 58 E HA 0.672 5.022 4.350 0.000 0.000 0.273 58 E C -1.313 175.354 176.600 0.112 0.000 0.891 58 E CA -1.059 55.473 56.400 0.219 0.000 0.757 58 E CB 3.087 32.874 29.700 0.144 0.000 1.231 58 E HN 0.433 nan 8.360 nan 0.000 0.439 59 R N 0.467 121.042 120.500 0.125 0.000 2.651 59 R HA 0.653 4.993 4.340 0.000 0.000 0.278 59 R C -0.539 175.794 176.300 0.055 0.000 1.010 59 R CA -0.330 55.757 56.100 -0.022 0.000 0.896 59 R CB 1.869 31.991 30.300 -0.298 0.000 1.211 59 R HN 0.604 nan 8.270 nan 0.000 0.456 60 A N 0.845 123.675 122.820 0.015 0.000 2.295 60 A HA 0.681 5.001 4.320 0.000 0.000 0.193 60 A C -0.404 177.189 177.584 0.015 0.000 1.512 60 A CA 0.568 52.626 52.037 0.035 0.000 1.103 60 A CB 0.960 19.980 19.000 0.032 0.000 1.331 60 A HN 0.748 nan 8.150 nan 0.000 0.501 61 A N -0.008 122.803 122.820 -0.014 0.000 2.158 61 A HA 0.465 4.785 4.320 0.000 0.000 0.289 61 A C -0.923 176.638 177.584 -0.037 0.000 0.995 61 A CA -0.155 51.869 52.037 -0.021 0.000 0.915 61 A CB -0.876 18.121 19.000 -0.005 0.000 1.002 61 A HN 0.564 nan 8.150 nan 0.000 0.343 62 D N 1.294 121.661 120.400 -0.054 0.000 2.745 62 D HA -0.200 4.440 4.640 0.000 0.000 0.225 62 D C 0.417 176.685 176.300 -0.053 0.000 1.212 62 D CA 2.211 56.177 54.000 -0.057 0.000 0.632 62 D CB -0.813 39.963 40.800 -0.040 0.000 0.994 62 D HN 1.007 nan 8.370 nan 0.000 0.407 63 N N -1.907 116.752 118.700 -0.068 0.000 2.825 63 N HA 0.619 5.359 4.740 0.000 0.000 0.253 63 N C -1.568 173.896 175.510 -0.076 0.000 1.426 63 N CA -0.826 52.191 53.050 -0.054 0.000 0.851 63 N CB 1.461 39.930 38.487 -0.030 0.000 1.470 63 N HN -0.069 nan 8.380 nan 0.000 0.517 64 V N -0.597 119.288 119.914 -0.048 0.000 2.697 64 V HA 0.601 4.721 4.120 0.000 0.000 0.296 64 V C -0.207 175.887 176.094 -0.000 0.000 1.140 64 V CA -0.693 61.580 62.300 -0.045 0.000 0.921 64 V CB 1.218 33.008 31.823 -0.056 0.000 1.036 64 V HN 1.015 nan 8.190 nan 0.000 0.438 65 A N 3.886 126.723 122.820 0.029 0.000 3.163 65 A HA 0.499 4.819 4.320 0.000 0.000 0.283 65 A C 0.365 177.990 177.584 0.068 0.000 1.412 65 A CA -0.242 51.824 52.037 0.048 0.000 1.053 65 A CB -0.228 18.809 19.000 0.062 0.000 1.082 65 A HN 0.867 nan 8.150 nan 0.000 0.639 66 V N 2.119 122.068 119.914 0.058 0.000 2.500 66 V HA -0.041 4.079 4.120 0.000 0.000 0.267 66 V C 0.520 176.666 176.094 0.085 0.000 0.977 66 V CA 1.025 63.369 62.300 0.073 0.000 1.151 66 V CB -0.844 31.011 31.823 0.054 0.000 1.013 66 V HN 0.588 nan 8.190 nan 0.000 0.467 67 T N 5.467 120.095 114.554 0.124 0.000 2.781 67 T HA 0.389 4.739 4.350 0.000 0.000 0.305 67 T C -0.011 174.843 174.700 0.256 0.000 1.001 67 T CA -0.332 61.859 62.100 0.152 0.000 0.950 67 T CB 1.065 70.041 68.868 0.181 0.000 0.955 67 T HN 0.296 nan 8.240 nan 0.000 0.471 68 V N 5.136 125.165 119.914 0.191 0.000 2.465 68 V HA 0.268 4.388 4.120 0.000 0.000 0.279 68 V C 0.217 176.482 176.094 0.285 0.000 1.045 68 V CA -0.715 61.720 62.300 0.224 0.000 0.938 68 V CB 0.480 32.371 31.823 0.113 0.000 0.986 68 V HN 0.861 nan 8.190 nan 0.000 0.467 69 H N 3.240 122.328 119.070 0.029 0.000 2.511 69 H HA 0.703 5.259 4.556 0.000 0.000 0.328 69 H C -0.854 174.485 175.328 0.019 0.000 1.044 69 H CA -0.715 55.347 56.048 0.023 0.000 1.212 69 H CB 2.091 31.868 29.762 0.026 0.000 1.428 69 H HN 0.428 nan 8.280 nan 0.000 0.483 70 V N 0.937 120.919 119.914 0.114 0.000 3.141 70 V HA 0.372 4.492 4.120 0.000 0.000 0.312 70 V C 0.542 176.657 176.094 0.036 0.000 1.157 70 V CA -0.579 61.758 62.300 0.061 0.000 1.041 70 V CB 1.833 33.675 31.823 0.032 0.000 1.071 70 V HN 0.879 nan 8.190 nan 0.000 0.441 71 A N 0.228 123.058 122.820 0.016 0.000 2.252 71 A HA 0.312 4.632 4.320 0.000 0.000 0.213 71 A C 0.943 178.521 177.584 -0.010 0.000 1.188 71 A CA 0.360 52.399 52.037 0.004 0.000 0.863 71 A CB 0.101 19.100 19.000 -0.001 0.000 0.893 71 A HN 0.652 nan 8.150 nan 0.000 0.495 72 K N 0.635 121.026 120.400 -0.015 0.000 2.961 72 K HA 0.199 4.519 4.320 0.000 0.000 0.187 72 K C -2.107 174.482 176.600 -0.017 0.000 1.110 72 K CA -1.594 54.680 56.287 -0.023 0.000 0.968 72 K CB 1.266 33.742 32.500 -0.040 0.000 1.287 72 K HN 0.181 nan 8.250 nan 0.000 0.578 73 P HA -0.210 nan 4.420 nan 0.000 0.218 73 P C 1.318 178.611 177.300 -0.011 0.000 1.146 73 P CA 1.229 64.323 63.100 -0.009 0.000 0.813 73 P CB 0.346 32.039 31.700 -0.013 0.000 0.778 74 G N 1.084 109.875 108.800 -0.015 0.000 2.628 74 G HA2 -0.307 3.653 3.960 0.000 0.000 0.217 74 G HA3 -0.307 3.653 3.960 0.000 0.000 0.217 74 G C 1.732 176.624 174.900 -0.014 0.000 1.240 74 G CA 1.726 46.817 45.100 -0.015 0.000 0.792 74 G HN 0.163 nan 8.290 nan 0.000 0.593 75 V N 1.477 121.379 119.914 -0.020 0.000 2.250 75 V HA -0.296 3.824 4.120 0.000 0.000 0.253 75 V C 3.273 179.360 176.094 -0.012 0.000 1.065 75 V CA 2.420 64.707 62.300 -0.021 0.000 1.039 75 V CB -1.101 30.702 31.823 -0.034 0.000 0.647 75 V HN 0.511 nan 8.190 nan 0.000 0.446 76 V N -1.303 118.606 119.914 -0.008 0.000 2.380 76 V HA -0.278 3.842 4.120 0.000 0.000 0.251 76 V C 2.075 178.170 176.094 0.001 0.000 1.063 76 V CA 2.467 64.768 62.300 0.001 0.000 1.055 76 V CB -0.815 31.013 31.823 0.009 0.000 0.657 76 V HN 0.507 nan 8.190 nan 0.000 0.455 77 I N 1.229 121.798 120.570 -0.002 0.000 2.480 77 I HA 0.298 4.468 4.170 0.000 0.000 0.251 77 I C 1.468 177.583 176.117 -0.003 0.000 1.124 77 I CA 1.019 62.317 61.300 -0.002 0.000 1.444 77 I CB -0.751 37.246 38.000 -0.005 0.000 1.098 77 I HN 0.640 nan 8.210 nan 0.000 0.428 78 G N 3.532 112.329 108.800 -0.005 0.000 3.115 78 G HA2 -0.248 3.712 3.960 0.000 0.000 0.291 78 G HA3 -0.248 3.712 3.960 0.000 0.000 0.291 78 G C 0.172 175.069 174.900 -0.005 0.000 1.012 78 G CA -0.208 44.889 45.100 -0.005 0.000 0.929 78 G HN 0.665 nan 8.290 nan 0.000 0.413 79 R N 1.028 121.524 120.500 -0.006 0.000 4.048 79 R HA -0.014 4.326 4.340 0.000 0.000 0.110 79 R C 1.495 177.792 176.300 -0.005 0.000 0.432 79 R CA 1.555 57.652 56.100 -0.006 0.000 0.770 79 R CB -0.891 29.406 30.300 -0.006 0.000 1.125 79 R HN 2.594 nan 8.270 nan 0.000 0.220 80 G N 2.556 111.353 108.800 -0.005 0.000 4.754 80 G HA2 -0.303 3.657 3.960 0.000 0.000 0.222 80 G HA3 -0.303 3.657 3.960 0.000 0.000 0.222 80 G C 0.596 175.494 174.900 -0.004 0.000 1.377 80 G CA 0.502 45.600 45.100 -0.004 0.000 0.942 80 G HN 1.893 nan 8.290 nan 0.000 0.671 81 G N -1.295 107.503 108.800 -0.003 0.000 4.300 81 G HA2 0.455 4.415 3.960 0.000 0.000 0.230 81 G HA3 0.455 4.415 3.960 0.000 0.000 0.230 81 G C 0.260 175.159 174.900 -0.002 0.000 3.208 81 G CA 1.070 46.169 45.100 -0.003 0.000 0.792 81 G HN 0.432 nan 8.290 nan 0.000 0.307 82 E N 0.042 120.241 120.200 -0.002 0.000 2.099 82 E HA 0.054 4.404 4.350 0.000 0.000 0.191 82 E C 2.389 178.989 176.600 0.000 0.000 0.962 82 E CA 0.386 56.785 56.400 -0.001 0.000 0.826 82 E CB 0.329 30.028 29.700 -0.002 0.000 0.788 82 E HN 0.328 nan 8.360 nan 0.000 0.461 83 R N 1.868 122.368 120.500 -0.000 0.000 2.092 83 R HA -0.012 4.328 4.340 0.000 0.000 0.226 83 R C 2.357 178.659 176.300 0.004 0.000 1.140 83 R CA 1.226 57.327 56.100 0.002 0.000 0.910 83 R CB -1.156 29.144 30.300 0.001 0.000 0.822 83 R HN 0.164 nan 8.270 nan 0.000 0.433 84 I N 0.359 120.931 120.570 0.003 0.000 2.576 84 I HA -0.350 3.820 4.170 0.000 0.000 0.263 84 I C 1.596 177.715 176.117 0.005 0.000 1.183 84 I CA 1.339 62.642 61.300 0.005 0.000 1.432 84 I CB -0.020 37.982 38.000 0.004 0.000 1.100 84 I HN 0.165 nan 8.210 nan 0.000 0.452 85 R N 0.227 120.729 120.500 0.003 0.000 2.064 85 R HA -0.029 4.311 4.340 0.000 0.000 0.221 85 R C 2.176 178.477 176.300 0.003 0.000 1.136 85 R CA 1.767 57.868 56.100 0.002 0.000 0.980 85 R CB -0.802 29.498 30.300 0.001 0.000 0.876 85 R HN 0.424 nan 8.270 nan 0.000 0.437 86 V N -0.537 119.379 119.914 0.003 0.000 2.867 86 V HA -0.104 4.016 4.120 0.000 0.000 0.260 86 V C 1.636 177.733 176.094 0.005 0.000 1.099 86 V CA 1.575 63.877 62.300 0.004 0.000 1.122 86 V CB -0.600 31.225 31.823 0.004 0.000 0.708 86 V HN 0.167 nan 8.190 nan 0.000 0.490 87 L N -0.937 120.290 121.223 0.007 0.000 2.200 87 L HA 0.181 4.521 4.340 0.000 0.000 0.200 87 L C 2.941 179.816 176.870 0.009 0.000 1.072 87 L CA 0.750 55.596 54.840 0.010 0.000 0.787 87 L CB -0.609 41.458 42.059 0.014 0.000 0.957 87 L HN 0.084 nan 8.230 nan 0.000 0.459 88 R N 0.273 120.777 120.500 0.007 0.000 2.211 88 R HA -0.222 4.118 4.340 0.000 0.000 0.240 88 R C 2.030 178.332 176.300 0.003 0.000 1.144 88 R CA 1.387 57.490 56.100 0.006 0.000 0.992 88 R CB -0.116 30.187 30.300 0.004 0.000 0.869 88 R HN 0.311 nan 8.270 nan 0.000 0.462 89 E N 1.106 121.307 120.200 0.003 0.000 2.005 89 E HA -0.147 4.203 4.350 0.000 0.000 0.191 89 E C 1.676 178.277 176.600 0.001 0.000 0.987 89 E CA 1.291 57.691 56.400 0.001 0.000 0.814 89 E CB -0.062 29.638 29.700 0.001 0.000 0.772 89 E HN 0.061 nan 8.360 nan 0.000 0.453 90 E N 0.784 120.986 120.200 0.003 0.000 2.147 90 E HA -0.218 4.132 4.350 0.000 0.000 0.199 90 E C 2.284 178.886 176.600 0.003 0.000 1.005 90 E CA 1.077 57.480 56.400 0.004 0.000 0.810 90 E CB -0.470 29.234 29.700 0.008 0.000 0.736 90 E HN 0.369 nan 8.360 nan 0.000 0.460 91 L N 0.385 121.611 121.223 0.004 0.000 1.932 91 L HA -0.205 4.135 4.340 0.000 0.000 0.217 91 L C 2.613 179.480 176.870 -0.005 0.000 1.077 91 L CA 1.538 56.380 54.840 0.002 0.000 0.765 91 L CB -0.840 41.222 42.059 0.004 0.000 0.888 91 L HN 0.097 nan 8.230 nan 0.000 0.433 92 A N -0.353 122.462 122.820 -0.007 0.000 2.024 92 A HA -0.261 4.059 4.320 0.000 0.000 0.220 92 A C 2.322 179.899 177.584 -0.012 0.000 1.164 92 A CA 1.887 53.916 52.037 -0.013 0.000 0.643 92 A CB -0.587 18.405 19.000 -0.012 0.000 0.806 92 A HN 0.371 nan 8.150 nan 0.000 0.451 93 K N -0.734 119.661 120.400 -0.008 0.000 2.281 93 K HA -0.163 4.157 4.320 0.000 0.000 0.203 93 K C 1.248 177.843 176.600 -0.008 0.000 1.046 93 K CA 1.689 57.972 56.287 -0.007 0.000 0.938 93 K CB -0.177 32.321 32.500 -0.003 0.000 0.737 93 K HN 0.597 nan 8.250 nan 0.000 0.458 94 L N -3.685 117.532 121.223 -0.009 0.000 2.749 94 L HA 0.293 4.633 4.340 0.000 0.000 0.242 94 L C 0.198 177.058 176.870 -0.017 0.000 1.103 94 L CA -0.085 54.749 54.840 -0.010 0.000 0.906 94 L CB 0.120 42.177 42.059 -0.004 0.000 1.228 94 L HN -0.309 nan 8.230 nan 0.000 0.517 95 T N 1.766 116.307 114.554 -0.021 0.000 2.738 95 T HA 0.496 4.846 4.350 0.000 0.000 0.298 95 T C 1.145 175.823 174.700 -0.036 0.000 0.962 95 T CA 0.013 62.093 62.100 -0.033 0.000 0.972 95 T CB 1.132 69.978 68.868 -0.037 0.000 0.928 95 T HN 0.385 nan 8.240 nan 0.000 0.474 96 G N 3.629 112.404 108.800 -0.042 0.000 3.286 96 G HA2 0.093 4.053 3.960 0.000 0.000 0.213 96 G HA3 0.093 4.053 3.960 0.000 0.000 0.213 96 G C 0.222 175.095 174.900 -0.044 0.000 1.274 96 G CA 0.198 45.274 45.100 -0.041 0.000 1.218 96 G HN 0.535 nan 8.290 nan 0.000 0.504 97 K N -0.599 119.775 120.400 -0.044 0.000 2.533 97 K HA 0.199 4.519 4.320 0.000 0.000 0.272 97 K C -0.747 175.832 176.600 -0.035 0.000 0.985 97 K CA -1.053 55.208 56.287 -0.044 0.000 0.876 97 K CB 1.211 33.675 32.500 -0.061 0.000 1.452 97 K HN -0.127 nan 8.250 nan 0.000 0.439 98 N N 1.825 120.507 118.700 -0.030 0.000 2.440 98 N HA 0.040 4.780 4.740 0.000 0.000 0.265 98 N C -0.720 174.777 175.510 -0.022 0.000 1.239 98 N CA 0.155 53.192 53.050 -0.022 0.000 0.909 98 N CB 0.858 39.335 38.487 -0.018 0.000 1.066 98 N HN 0.333 nan 8.380 nan 0.000 0.474 99 V N 0.535 120.440 119.914 -0.016 0.000 2.311 99 V HA 0.655 4.775 4.120 0.000 0.000 0.275 99 V C 0.316 176.408 176.094 -0.003 0.000 1.022 99 V CA -1.190 61.102 62.300 -0.012 0.000 0.830 99 V CB 0.762 32.579 31.823 -0.010 0.000 1.012 99 V HN 0.560 nan 8.190 nan 0.000 0.452 100 A N 6.340 129.160 122.820 0.000 0.000 2.320 100 A HA 0.764 5.084 4.320 0.000 0.000 0.287 100 A C -0.478 177.115 177.584 0.014 0.000 1.181 100 A CA -0.485 51.556 52.037 0.006 0.000 0.831 100 A CB 0.751 19.756 19.000 0.008 0.000 1.102 100 A HN 1.211 nan 8.150 nan 0.000 0.513 101 L N 3.544 124.775 121.223 0.015 0.000 2.346 101 L HA 0.527 4.867 4.340 0.000 0.000 0.274 101 L C -0.650 176.232 176.870 0.019 0.000 1.007 101 L CA -0.716 54.137 54.840 0.022 0.000 0.818 101 L CB 1.642 43.713 42.059 0.020 0.000 1.284 101 L HN 0.812 nan 8.230 nan 0.000 0.424 102 N N 2.432 121.148 118.700 0.025 0.000 2.890 102 N HA 0.640 5.380 4.740 0.000 0.000 0.317 102 N C -1.623 173.891 175.510 0.008 0.000 1.355 102 N CA -0.468 52.588 53.050 0.011 0.000 0.803 102 N CB 2.444 40.933 38.487 0.004 0.000 1.465 102 N HN 0.278 nan 8.380 nan 0.000 0.591 103 V N 1.786 121.689 119.914 -0.018 0.000 2.559 103 V HA 0.200 4.320 4.120 0.000 0.000 0.289 103 V C -1.105 174.948 176.094 -0.069 0.000 1.036 103 V CA -0.714 61.571 62.300 -0.024 0.000 0.887 103 V CB 1.599 33.415 31.823 -0.012 0.000 1.022 103 V HN 0.462 nan 8.190 nan 0.000 0.442 104 Q N 3.010 122.735 119.800 -0.124 0.000 2.325 104 Q HA 0.483 4.823 4.340 0.000 0.000 0.262 104 Q C 0.058 176.001 176.000 -0.095 0.000 0.968 104 Q CA -0.295 55.392 55.803 -0.194 0.000 0.877 104 Q CB 2.893 31.317 28.738 -0.524 0.000 1.253 104 Q HN 0.866 nan 8.270 nan 0.000 0.448 105 E N 1.356 121.521 120.200 -0.059 0.000 3.136 105 E HA 0.324 4.674 4.350 0.000 0.000 0.271 105 E C -0.856 175.742 176.600 -0.004 0.000 1.454 105 E CA -0.378 56.009 56.400 -0.021 0.000 1.194 105 E CB 0.784 30.472 29.700 -0.020 0.000 1.175 105 E HN 0.254 nan 8.360 nan 0.000 0.726 106 V N 2.417 122.335 119.914 0.008 0.000 2.577 106 V HA 0.004 4.124 4.120 0.000 0.000 0.294 106 V C 0.162 176.263 176.094 0.012 0.000 1.052 106 V CA -0.689 61.624 62.300 0.022 0.000 0.891 106 V CB 1.246 33.093 31.823 0.039 0.000 1.017 106 V HN 0.669 nan 8.190 nan 0.000 0.436 107 Q N 2.374 122.180 119.800 0.009 0.000 2.032 107 Q HA -0.241 4.099 4.340 0.000 0.000 0.217 107 Q C 1.081 177.083 176.000 0.004 0.000 1.058 107 Q CA 2.392 58.197 55.803 0.004 0.000 0.911 107 Q CB -0.256 28.485 28.738 0.004 0.000 1.045 107 Q HN 0.771 nan 8.270 nan 0.000 0.429 108 N N -0.851 117.854 118.700 0.007 0.000 2.504 108 N HA 0.148 4.888 4.740 0.000 0.000 0.280 108 N C -2.309 173.208 175.510 0.011 0.000 1.052 108 N CA -1.830 51.223 53.050 0.006 0.000 0.887 108 N CB 1.624 40.114 38.487 0.005 0.000 1.323 108 N HN -0.085 nan 8.380 nan 0.000 0.509 109 P HA -0.097 nan 4.420 nan 0.000 0.218 109 P C 0.400 177.708 177.300 0.012 0.000 1.148 109 P CA 0.978 64.085 63.100 0.011 0.000 0.822 109 P CB 0.441 32.144 31.700 0.004 0.000 0.784 110 N N -0.097 118.608 118.700 0.009 0.000 2.666 110 N HA -0.029 4.711 4.740 0.000 0.000 0.194 110 N C 1.103 176.625 175.510 0.020 0.000 1.220 110 N CA 0.683 53.740 53.050 0.011 0.000 0.928 110 N CB -0.218 38.273 38.487 0.007 0.000 0.997 110 N HN 0.362 nan 8.380 nan 0.000 0.447 111 L N -0.784 120.452 121.223 0.021 0.000 3.229 111 L HA 0.181 4.521 4.340 0.000 0.000 0.286 111 L C 0.320 177.208 176.870 0.030 0.000 1.239 111 L CA -0.078 54.778 54.840 0.026 0.000 1.035 111 L CB 0.662 42.731 42.059 0.017 0.000 1.408 111 L HN -0.154 nan 8.230 nan 0.000 0.593 112 S N 0.170 115.887 115.700 0.028 0.000 2.505 112 S HA 0.492 4.962 4.470 0.000 0.000 0.280 112 S C 1.282 175.896 174.600 0.022 0.000 1.197 112 S CA 0.104 58.320 58.200 0.028 0.000 1.138 112 S CB 1.230 64.447 63.200 0.027 0.000 1.010 112 S HN 0.330 nan 8.310 nan 0.000 0.480 113 A N 7.551 130.386 122.820 0.026 0.000 1.894 113 A HA -0.092 4.228 4.320 0.000 0.000 0.220 113 A C -0.586 176.983 177.584 -0.026 0.000 1.237 113 A CA 2.234 54.278 52.037 0.011 0.000 0.660 113 A CB -2.080 16.923 19.000 0.005 0.000 0.835 113 A HN 0.662 nan 8.150 nan 0.000 0.461 114 P HA -0.177 nan 4.420 nan 0.000 0.216 114 P C 1.469 178.757 177.300 -0.021 0.000 1.154 114 P CA 1.260 64.332 63.100 -0.047 0.000 0.865 114 P CB -0.176 31.510 31.700 -0.024 0.000 0.789 115 L N -1.583 119.642 121.223 0.003 0.000 2.109 115 L HA -0.109 4.231 4.340 0.000 0.000 0.207 115 L C 2.340 179.216 176.870 0.010 0.000 1.086 115 L CA 1.140 55.989 54.840 0.014 0.000 0.760 115 L CB -1.103 40.966 42.059 0.017 0.000 0.910 115 L HN -0.108 nan 8.230 nan 0.000 0.437 116 V N 0.506 120.426 119.914 0.010 0.000 2.287 116 V HA -0.332 3.788 4.120 0.000 0.000 0.248 116 V C 2.806 178.908 176.094 0.014 0.000 1.053 116 V CA 1.882 64.192 62.300 0.016 0.000 1.027 116 V CB -1.130 30.712 31.823 0.031 0.000 0.646 116 V HN 0.478 nan 8.190 nan 0.000 0.447 117 A N -0.456 122.366 122.820 0.003 0.000 1.836 117 A HA -0.365 3.955 4.320 0.000 0.000 0.215 117 A C 2.146 179.729 177.584 -0.001 0.000 1.214 117 A CA 2.539 54.576 52.037 -0.000 0.000 0.636 117 A CB -0.973 18.002 19.000 -0.042 0.000 0.847 117 A HN 0.592 nan 8.150 nan 0.000 0.451 118 Q N -1.178 118.614 119.800 -0.013 0.000 2.084 118 Q HA -0.344 3.996 4.340 0.000 0.000 0.215 118 Q C 2.341 178.358 176.000 0.028 0.000 1.020 118 Q CA 2.460 58.270 55.803 0.013 0.000 0.887 118 Q CB -0.383 28.399 28.738 0.073 0.000 0.975 118 Q HN 0.661 nan 8.270 nan 0.000 0.413 119 R N 0.159 120.671 120.500 0.021 0.000 2.168 119 R HA -0.273 4.067 4.340 0.000 0.000 0.242 119 R C 2.112 178.408 176.300 -0.007 0.000 1.123 119 R CA 2.511 58.612 56.100 0.002 0.000 0.928 119 R CB -0.632 29.665 30.300 -0.006 0.000 0.873 119 R HN 0.209 nan 8.270 nan 0.000 0.434 120 V N 1.044 120.959 119.914 0.002 0.000 2.255 120 V HA -0.281 3.839 4.120 0.000 0.000 0.247 120 V C 2.621 178.727 176.094 0.020 0.000 1.051 120 V CA 2.060 64.365 62.300 0.008 0.000 1.018 120 V CB -1.133 30.709 31.823 0.031 0.000 0.641 120 V HN 0.671 nan 8.190 nan 0.000 0.445 121 A N -0.617 122.218 122.820 0.024 0.000 1.940 121 A HA -0.369 3.951 4.320 0.000 0.000 0.221 121 A C 2.299 179.900 177.584 0.028 0.000 1.190 121 A CA 2.519 54.570 52.037 0.024 0.000 0.647 121 A CB -0.621 18.374 19.000 -0.008 0.000 0.821 121 A HN 0.670 nan 8.150 nan 0.000 0.457 122 E N -0.532 119.682 120.200 0.024 0.000 2.028 122 E HA -0.235 4.115 4.350 0.000 0.000 0.191 122 E C 2.206 178.817 176.600 0.018 0.000 0.988 122 E CA 1.263 57.679 56.400 0.028 0.000 0.799 122 E CB -0.215 29.498 29.700 0.021 0.000 0.755 122 E HN 0.782 nan 8.360 nan 0.000 0.447 123 Q N 0.028 119.810 119.800 -0.030 0.000 2.248 123 Q HA -0.198 4.142 4.340 0.000 0.000 0.208 123 Q C 2.251 178.320 176.000 0.115 0.000 0.984 123 Q CA 1.211 56.970 55.803 -0.074 0.000 0.875 123 Q CB -0.129 28.527 28.738 -0.136 0.000 0.910 123 Q HN 0.461 nan 8.270 nan 0.000 0.433 124 I N 0.665 121.300 120.570 0.108 0.000 2.235 124 I HA -0.189 3.981 4.170 0.000 0.000 0.241 124 I C 1.584 177.790 176.117 0.148 0.000 1.085 124 I CA 0.931 62.321 61.300 0.149 0.000 1.378 124 I CB -0.181 37.892 38.000 0.122 0.000 1.076 124 I HN 0.140 nan 8.210 nan 0.000 0.415 125 E N 1.054 121.309 120.200 0.092 0.000 2.533 125 E HA -0.123 4.227 4.350 0.000 0.000 0.203 125 E C 0.856 177.514 176.600 0.097 0.000 1.101 125 E CA 0.317 56.751 56.400 0.057 0.000 0.894 125 E CB -0.007 29.708 29.700 0.025 0.000 0.843 125 E HN 0.412 nan 8.360 nan 0.000 0.552 126 R N -0.174 120.436 120.500 0.182 0.000 2.629 126 R HA 0.256 4.596 4.340 0.000 0.000 0.408 126 R C -0.090 176.389 176.300 0.298 0.000 1.057 126 R CA -0.224 56.038 56.100 0.269 0.000 1.119 126 R CB 0.459 30.978 30.300 0.366 0.000 1.403 126 R HN -0.009 nan 8.270 nan 0.000 0.576 127 R N -0.510 120.107 120.500 0.194 0.000 3.953 127 R HA -0.188 4.152 4.340 0.000 0.000 0.340 127 R C -0.707 175.606 176.300 0.021 0.000 1.195 127 R CA 0.779 56.935 56.100 0.094 0.000 0.929 127 R CB -1.768 28.530 30.300 -0.004 0.000 1.402 127 R HN 0.067 nan 8.270 nan 0.000 0.540 128 F N 0.616 120.598 119.950 0.053 0.000 2.380 128 F HA 0.452 4.979 4.527 0.000 0.000 0.325 128 F C 1.399 177.225 175.800 0.044 0.000 1.136 128 F CA -0.197 57.828 58.000 0.041 0.000 1.171 128 F CB 0.566 39.586 39.000 0.034 0.000 1.230 128 F HN 0.065 nan 8.300 nan 0.000 0.554 129 A N 1.911 124.847 122.820 0.193 0.000 2.492 129 A HA 0.311 4.631 4.320 0.000 0.000 0.254 129 A C 0.865 178.528 177.584 0.132 0.000 1.091 129 A CA -0.420 51.688 52.037 0.120 0.000 0.768 129 A CB 0.031 19.079 19.000 0.081 0.000 1.028 129 A HN 0.716 nan 8.150 nan 0.000 0.498 130 V N 4.007 123.982 119.914 0.102 0.000 2.453 130 V HA -0.204 3.916 4.120 0.000 0.000 0.247 130 V C 2.580 178.714 176.094 0.067 0.000 1.048 130 V CA 2.208 64.563 62.300 0.092 0.000 1.049 130 V CB -1.067 30.808 31.823 0.086 0.000 0.672 130 V HN 1.072 nan 8.190 nan 0.000 0.457 131 R N 0.746 121.278 120.500 0.054 0.000 2.097 131 R HA -0.259 4.081 4.340 0.000 0.000 0.236 131 R C 2.482 178.801 176.300 0.032 0.000 1.135 131 R CA 2.418 58.539 56.100 0.035 0.000 0.934 131 R CB -0.424 29.891 30.300 0.026 0.000 0.846 131 R HN 0.463 nan 8.270 nan 0.000 0.431 132 R N 0.178 120.707 120.500 0.047 0.000 2.103 132 R HA -0.198 4.142 4.340 0.000 0.000 0.234 132 R C 2.197 178.522 176.300 0.040 0.000 1.132 132 R CA 2.026 58.155 56.100 0.048 0.000 0.925 132 R CB -0.696 29.652 30.300 0.081 0.000 0.842 132 R HN 0.366 nan 8.270 nan 0.000 0.430 133 A N 1.908 124.762 122.820 0.057 0.000 1.883 133 A HA -0.297 4.023 4.320 0.000 0.000 0.222 133 A C 2.154 179.751 177.584 0.021 0.000 1.339 133 A CA 2.431 54.489 52.037 0.035 0.000 0.692 133 A CB -1.044 17.986 19.000 0.051 0.000 0.845 133 A HN 0.481 nan 8.150 nan 0.000 0.467 134 I N -0.565 120.022 120.570 0.027 0.000 2.091 134 I HA -0.300 3.870 4.170 0.000 0.000 0.240 134 I C 2.373 178.486 176.117 -0.007 0.000 1.046 134 I CA 2.127 63.436 61.300 0.016 0.000 1.306 134 I CB -1.621 36.386 38.000 0.010 0.000 1.018 134 I HN 0.312 nan 8.210 nan 0.000 0.404 135 K N 0.600 120.990 120.400 -0.016 0.000 2.026 135 K HA -0.200 4.120 4.320 0.000 0.000 0.208 135 K C 2.056 178.648 176.600 -0.014 0.000 1.048 135 K CA 1.253 57.524 56.287 -0.027 0.000 0.929 135 K CB -0.519 31.964 32.500 -0.029 0.000 0.713 135 K HN 0.473 nan 8.250 nan 0.000 0.439 136 Q N -0.143 119.655 119.800 -0.003 0.000 2.368 136 Q HA -0.122 4.218 4.340 0.000 0.000 0.210 136 Q C 1.541 177.537 176.000 -0.006 0.000 0.982 136 Q CA 1.266 57.068 55.803 -0.003 0.000 0.884 136 Q CB 0.130 28.869 28.738 0.001 0.000 0.933 136 Q HN 0.305 nan 8.270 nan 0.000 0.460 137 A N -0.935 121.883 122.820 -0.003 0.000 1.920 137 A HA 0.022 4.342 4.320 0.000 0.000 0.209 137 A C 2.041 179.630 177.584 0.008 0.000 1.229 137 A CA 0.461 52.499 52.037 0.001 0.000 0.671 137 A CB -0.365 18.640 19.000 0.007 0.000 0.886 137 A HN 0.216 nan 8.150 nan 0.000 0.461 138 V N 0.675 120.592 119.914 0.006 0.000 2.324 138 V HA -0.289 3.831 4.120 0.000 0.000 0.250 138 V C 2.685 178.782 176.094 0.006 0.000 1.060 138 V CA 2.383 64.688 62.300 0.008 0.000 1.042 138 V CB -0.700 31.115 31.823 -0.014 0.000 0.650 138 V HN 0.669 nan 8.190 nan 0.000 0.450 139 Q N -0.084 119.714 119.800 -0.003 0.000 2.437 139 Q HA -0.148 4.192 4.340 0.000 0.000 0.210 139 Q C 2.092 178.094 176.000 0.003 0.000 0.972 139 Q CA 1.453 57.255 55.803 -0.002 0.000 0.903 139 Q CB -0.365 28.369 28.738 -0.007 0.000 0.967 139 Q HN 0.630 nan 8.270 nan 0.000 0.486 140 R N -1.539 118.964 120.500 0.005 0.000 2.105 140 R HA 0.046 4.386 4.340 0.000 0.000 0.214 140 R C 1.741 178.049 176.300 0.012 0.000 1.091 140 R CA 0.946 57.049 56.100 0.005 0.000 1.007 140 R CB 0.215 30.515 30.300 0.001 0.000 0.912 140 R HN 0.205 nan 8.270 nan 0.000 0.450 141 V N 1.290 121.216 119.914 0.020 0.000 2.358 141 V HA -0.233 3.887 4.120 0.000 0.000 0.246 141 V C 2.482 178.595 176.094 0.032 0.000 1.047 141 V CA 1.323 63.641 62.300 0.030 0.000 1.035 141 V CB -0.381 31.470 31.823 0.047 0.000 0.658 141 V HN 0.288 nan 8.190 nan 0.000 0.452 142 M N 0.159 119.778 119.600 0.031 0.000 2.077 142 M HA -0.150 4.330 4.480 0.000 0.000 0.261 142 M C 2.296 178.609 176.300 0.022 0.000 1.070 142 M CA 1.989 57.308 55.300 0.032 0.000 1.125 142 M CB -1.235 31.381 32.600 0.028 0.000 1.339 142 M HN 0.581 nan 8.290 nan 0.000 0.409 143 E N 0.605 120.814 120.200 0.015 0.000 2.085 143 E HA -0.167 4.183 4.350 0.000 0.000 0.194 143 E C 1.218 177.824 176.600 0.009 0.000 0.994 143 E CA 1.677 58.083 56.400 0.010 0.000 0.801 143 E CB -0.054 29.650 29.700 0.006 0.000 0.743 143 E HN 0.457 nan 8.360 nan 0.000 0.453 144 S N 0.191 115.897 115.700 0.009 0.000 2.967 144 S HA 0.231 4.701 4.470 0.000 0.000 0.254 144 S C 0.537 175.141 174.600 0.007 0.000 1.089 144 S CA 0.138 58.343 58.200 0.007 0.000 1.183 144 S CB -0.541 62.663 63.200 0.007 0.000 0.848 144 S HN 0.560 nan 8.310 nan 0.000 0.477 145 G N -0.081 108.724 108.800 0.008 0.000 3.320 145 G HA2 0.367 4.327 3.960 0.000 0.000 0.430 145 G HA3 0.367 4.327 3.960 0.000 0.000 0.430 145 G C -0.186 174.718 174.900 0.006 0.000 0.806 145 G CA -0.334 44.770 45.100 0.006 0.000 0.746 145 G HN 1.809 nan 8.290 nan 0.000 0.414 146 A N 2.373 125.202 122.820 0.014 0.000 2.583 146 A HA 0.814 5.134 4.320 0.000 0.000 0.292 146 A C 0.280 177.894 177.584 0.050 0.000 1.045 146 A CA 0.001 52.048 52.037 0.017 0.000 0.672 146 A CB 0.770 19.794 19.000 0.040 0.000 1.283 146 A HN 0.853 nan 8.150 nan 0.000 0.419 147 K N 0.017 120.462 120.400 0.074 0.000 2.373 147 K HA 0.425 4.745 4.320 0.000 0.000 0.202 147 K C 0.367 177.181 176.600 0.356 0.000 1.025 147 K CA 0.687 57.094 56.287 0.201 0.000 1.115 147 K CB 1.134 33.766 32.500 0.219 0.000 0.858 147 K HN 1.258 nan 8.250 nan 0.000 0.525 148 G N 0.790 109.767 108.800 0.296 0.000 2.174 148 G HA2 0.461 4.421 3.960 0.000 0.000 0.312 148 G HA3 0.461 4.421 3.960 0.000 0.000 0.312 148 G C -1.782 173.253 174.900 0.225 0.000 1.663 148 G CA -0.622 44.639 45.100 0.268 0.000 0.920 148 G HN 0.092 nan 8.290 nan 0.000 0.664 149 A N 2.085 124.992 122.820 0.144 0.000 2.386 149 A HA 0.969 5.289 4.320 0.000 0.000 0.311 149 A C -0.414 177.233 177.584 0.105 0.000 1.068 149 A CA -0.874 51.243 52.037 0.133 0.000 0.743 149 A CB 2.161 21.215 19.000 0.090 0.000 1.258 149 A HN 0.972 nan 8.150 nan 0.000 0.429 150 K N 2.135 122.623 120.400 0.146 0.000 2.619 150 K HA 0.557 4.877 4.320 0.000 0.000 0.251 150 K C -2.029 174.681 176.600 0.184 0.000 0.987 150 K CA -0.335 56.020 56.287 0.113 0.000 0.844 150 K CB 1.800 34.344 32.500 0.073 0.000 1.237 150 K HN 0.503 nan 8.250 nan 0.000 0.447 151 V N 5.315 125.309 119.914 0.132 0.000 2.715 151 V HA 0.607 4.727 4.120 0.000 0.000 0.310 151 V C -0.318 175.884 176.094 0.180 0.000 1.054 151 V CA -0.823 61.578 62.300 0.169 0.000 0.928 151 V CB 1.854 33.743 31.823 0.109 0.000 1.007 151 V HN 0.677 nan 8.190 nan 0.000 0.437 152 I N 3.291 123.989 120.570 0.212 0.000 2.499 152 I HA 0.550 4.720 4.170 0.000 0.000 0.288 152 I C -1.110 175.110 176.117 0.172 0.000 1.048 152 I CA -0.750 60.677 61.300 0.212 0.000 1.062 152 I CB 2.272 40.403 38.000 0.219 0.000 1.238 152 I HN 0.259 nan 8.210 nan 0.000 0.426 153 V N 4.755 124.759 119.914 0.151 0.000 2.531 153 V HA 0.601 4.721 4.120 0.000 0.000 0.301 153 V C -0.487 175.677 176.094 0.117 0.000 1.034 153 V CA -0.368 62.011 62.300 0.132 0.000 0.865 153 V CB 2.152 34.045 31.823 0.116 0.000 0.995 153 V HN 0.860 nan 8.190 nan 0.000 0.424 154 S N 2.843 118.609 115.700 0.110 0.000 2.619 154 S HA 0.985 5.455 4.470 0.000 0.000 0.280 154 S C -0.323 174.331 174.600 0.089 0.000 1.150 154 S CA -0.026 58.226 58.200 0.086 0.000 0.978 154 S CB 1.988 65.227 63.200 0.064 0.000 1.041 154 S HN 1.572 nan 8.310 nan 0.000 0.485 155 G N 1.947 110.794 108.800 0.079 0.000 2.360 155 G HA2 0.305 4.265 3.960 0.000 0.000 0.276 155 G HA3 0.305 4.265 3.960 0.000 0.000 0.276 155 G C -1.604 173.334 174.900 0.063 0.000 1.256 155 G CA -1.118 44.034 45.100 0.087 0.000 0.890 155 G HN 0.670 nan 8.290 nan 0.000 0.486 156 R N 0.660 121.202 120.500 0.070 0.000 4.164 156 R HA 0.253 4.593 4.340 0.000 0.000 0.195 156 R C 0.280 176.511 176.300 -0.114 0.000 1.712 156 R CA -0.127 55.958 56.100 -0.025 0.000 1.457 156 R CB -0.551 29.730 30.300 -0.032 0.000 1.387 156 R HN 0.363 nan 8.270 nan 0.000 0.785 157 I N 1.281 121.827 120.570 -0.039 0.000 2.828 157 I HA -0.125 4.045 4.170 0.000 0.000 0.292 157 I C 1.438 177.481 176.117 -0.123 0.000 1.206 157 I CA 1.065 62.345 61.300 -0.033 0.000 1.420 157 I CB 0.285 38.293 38.000 0.014 0.000 1.368 157 I HN 0.809 nan 8.210 nan 0.000 0.556 158 G N 4.274 112.982 108.800 -0.153 0.000 2.176 158 G HA2 -0.180 3.780 3.960 0.000 0.000 0.253 158 G HA3 -0.180 3.780 3.960 0.000 0.000 0.253 158 G C 0.989 175.653 174.900 -0.392 0.000 0.979 158 G CA 0.001 44.995 45.100 -0.176 0.000 0.641 158 G HN 1.597 nan 8.290 nan 0.000 0.530 159 G N -0.749 107.521 108.800 -0.884 0.000 2.176 159 G HA2 0.176 4.136 3.960 0.000 0.000 0.253 159 G HA3 0.176 4.136 3.960 0.000 0.000 0.253 159 G C 1.196 175.794 174.900 -0.503 0.000 0.979 159 G CA 1.169 45.511 45.100 -1.264 0.000 0.641 159 G HN 2.354 nan 8.290 nan 0.000 0.530 160 A N -0.153 122.471 122.820 -0.326 0.000 2.504 160 A HA 0.515 4.835 4.320 0.000 0.000 0.242 160 A C 1.381 178.889 177.584 -0.127 0.000 1.100 160 A CA 1.764 53.703 52.037 -0.164 0.000 0.786 160 A CB 0.223 19.156 19.000 -0.112 0.000 1.050 160 A HN 0.820 nan 8.150 nan 0.000 0.512 161 E N -0.153 120.007 120.200 -0.067 0.000 2.033 161 E HA -0.001 4.349 4.350 0.000 0.000 0.197 161 E C 0.794 177.380 176.600 -0.023 0.000 0.955 161 E CA 0.917 57.296 56.400 -0.035 0.000 0.855 161 E CB -0.599 29.090 29.700 -0.019 0.000 0.841 161 E HN 0.594 nan 8.360 nan 0.000 0.476 162 Q N 1.343 121.133 119.800 -0.017 0.000 2.388 162 Q HA 0.162 4.502 4.340 0.000 0.000 0.302 162 Q C -0.997 174.998 176.000 -0.009 0.000 1.149 162 Q CA 0.546 56.344 55.803 -0.009 0.000 1.014 162 Q CB -0.341 28.392 28.738 -0.009 0.000 1.072 162 Q HN 0.354 nan 8.270 nan 0.000 0.395 163 A N 5.481 128.301 122.820 0.000 0.000 2.540 163 A HA 0.245 4.565 4.320 0.000 0.000 0.239 163 A C 0.166 177.755 177.584 0.008 0.000 1.061 163 A CA 0.239 52.280 52.037 0.008 0.000 0.758 163 A CB 0.317 19.329 19.000 0.020 0.000 0.991 163 A HN 0.908 nan 8.150 nan 0.000 0.502 164 R N -0.012 120.496 120.500 0.013 0.000 3.237 164 R HA 0.807 5.147 4.340 0.000 0.000 0.193 164 R C -0.657 175.661 176.300 0.031 0.000 1.551 164 R CA -0.036 56.075 56.100 0.019 0.000 0.855 164 R CB 0.624 30.935 30.300 0.019 0.000 2.062 164 R HN 0.742 nan 8.270 nan 0.000 0.507 165 T N 0.652 115.234 114.554 0.046 0.000 4.266 165 T HA 0.116 4.466 4.350 0.000 0.000 0.368 165 T C -2.004 172.760 174.700 0.106 0.000 0.992 165 T CA -0.598 61.542 62.100 0.066 0.000 1.044 165 T CB 1.138 70.032 68.868 0.042 0.000 1.150 165 T HN 0.347 nan 8.240 nan 0.000 0.470 166 E N 3.750 124.023 120.200 0.121 0.000 2.134 166 E HA 0.602 4.952 4.350 0.000 0.000 0.278 166 E C -1.256 175.474 176.600 0.217 0.000 0.959 166 E CA -0.550 55.938 56.400 0.146 0.000 0.783 166 E CB 0.639 30.397 29.700 0.097 0.000 1.095 166 E HN 0.618 nan 8.360 nan 0.000 0.399 167 W N 4.412 125.717 121.300 0.007 0.000 2.706 167 W HA 0.774 5.434 4.660 0.000 0.000 0.346 167 W C -1.590 174.929 176.519 -0.000 0.000 1.071 167 W CA -0.776 56.568 57.345 -0.002 0.000 1.206 167 W CB 1.362 30.810 29.460 -0.020 0.000 1.413 167 W HN 0.582 nan 8.180 nan 0.000 0.542 168 A N 3.076 125.566 122.820 -0.549 0.000 2.572 168 A HA 0.732 5.052 4.320 0.000 0.000 0.303 168 A C -1.640 175.694 177.584 -0.418 0.000 1.059 168 A CA -0.100 51.566 52.037 -0.619 0.000 0.788 168 A CB 0.114 18.950 19.000 -0.273 0.000 1.282 168 A HN 1.841 nan 8.150 nan 0.000 0.397 169 A N 1.261 123.820 122.820 -0.435 0.000 2.533 169 A HA 1.010 5.330 4.320 0.000 0.000 0.293 169 A C -0.760 176.743 177.584 -0.135 0.000 1.228 169 A CA -0.146 51.781 52.037 -0.183 0.000 0.689 169 A CB 1.555 20.506 19.000 -0.082 0.000 1.303 169 A HN 1.627 nan 8.150 nan 0.000 0.444 170 Q N -1.532 118.239 119.800 -0.047 0.000 2.594 170 Q HA 0.478 4.818 4.340 0.000 0.000 0.278 170 Q C 0.118 176.130 176.000 0.020 0.000 0.961 170 Q CA 0.374 56.161 55.803 -0.026 0.000 0.844 170 Q CB 1.602 30.326 28.738 -0.024 0.000 1.475 170 Q HN 2.789 nan 8.270 nan 0.000 0.389 171 G N 2.224 111.038 108.800 0.023 0.000 2.527 171 G HA2 -0.264 3.696 3.960 0.000 0.000 0.268 171 G HA3 -0.264 3.696 3.960 0.000 0.000 0.268 171 G C -0.824 174.098 174.900 0.036 0.000 1.175 171 G CA 0.094 45.224 45.100 0.051 0.000 0.962 171 G HN 0.612 nan 8.290 nan 0.000 0.560 172 R N -0.940 119.591 120.500 0.052 0.000 2.787 172 R HA 0.672 5.012 4.340 0.000 0.000 0.271 172 R C -0.979 175.237 176.300 -0.141 0.000 0.993 172 R CA -0.410 55.645 56.100 -0.074 0.000 0.993 172 R CB 2.303 32.505 30.300 -0.163 0.000 1.155 172 R HN 0.796 nan 8.270 nan 0.000 0.486 173 V N 1.767 121.547 119.914 -0.224 0.000 3.767 173 V HA 0.135 4.255 4.120 0.000 0.000 0.303 173 V C -2.560 173.442 176.094 -0.153 0.000 0.949 173 V CA -1.026 61.178 62.300 -0.160 0.000 1.396 173 V CB 1.215 33.036 31.823 -0.004 0.000 0.768 173 V HN 0.698 nan 8.190 nan 0.000 0.486 174 P HA 0.332 nan 4.420 nan 0.000 0.238 174 P C 0.859 178.178 177.300 0.032 0.000 1.794 174 P CA -0.231 62.809 63.100 -0.100 0.000 1.088 174 P CB 0.589 32.202 31.700 -0.145 0.000 1.923 175 L N 0.114 121.382 121.223 0.074 0.000 2.551 175 L HA -0.169 4.171 4.340 0.000 0.000 0.230 175 L C 2.073 178.972 176.870 0.049 0.000 1.163 175 L CA 1.577 56.474 54.840 0.096 0.000 0.826 175 L CB -1.350 40.743 42.059 0.058 0.000 0.943 175 L HN 0.502 nan 8.230 nan 0.000 0.452 176 H N -1.182 117.896 119.070 0.014 0.000 2.448 176 H HA 0.131 4.687 4.556 0.000 0.000 0.292 176 H C 0.337 175.786 175.328 0.202 0.000 1.035 176 H CA 0.583 56.665 56.048 0.057 0.000 1.349 176 H CB 0.431 30.198 29.762 0.007 0.000 1.425 176 H HN 0.248 nan 8.280 nan 0.000 0.539 177 T N 3.172 117.876 114.554 0.251 0.000 2.794 177 T HA 0.038 4.388 4.350 0.000 0.000 0.296 177 T C 1.550 176.369 174.700 0.198 0.000 0.949 177 T CA -0.386 61.828 62.100 0.190 0.000 1.101 177 T CB 1.344 70.281 68.868 0.115 0.000 0.905 177 T HN 0.087 nan 8.240 nan 0.000 0.516 178 L N 2.991 124.273 121.223 0.098 0.000 2.217 178 L HA 0.031 4.371 4.340 0.000 0.000 0.211 178 L C 2.266 179.140 176.870 0.006 0.000 1.107 178 L CA 1.587 56.405 54.840 -0.037 0.000 0.783 178 L CB -0.640 41.306 42.059 -0.187 0.000 0.919 178 L HN 0.696 nan 8.230 nan 0.000 0.442 179 R N -0.784 119.749 120.500 0.054 0.000 2.568 179 R HA 0.339 4.679 4.340 0.000 0.000 0.288 179 R C 1.331 177.725 176.300 0.156 0.000 1.077 179 R CA 0.545 56.687 56.100 0.069 0.000 1.102 179 R CB -0.022 30.310 30.300 0.054 0.000 1.278 179 R HN 0.030 nan 8.270 nan 0.000 0.560 180 A N 1.900 124.856 122.820 0.227 0.000 1.850 180 A HA -0.088 4.232 4.320 0.000 0.000 0.212 180 A C 0.675 178.499 177.584 0.401 0.000 1.208 180 A CA 0.872 53.195 52.037 0.476 0.000 0.609 180 A CB -0.262 18.974 19.000 0.394 0.000 0.860 180 A HN 0.652 nan 8.150 nan 0.000 0.448 181 N N -1.430 117.421 118.700 0.252 0.000 2.520 181 N HA -0.117 4.623 4.740 0.000 0.000 0.277 181 N C -1.116 174.518 175.510 0.206 0.000 1.292 181 N CA 0.545 53.684 53.050 0.147 0.000 0.634 181 N CB -1.515 36.995 38.487 0.038 0.000 0.903 181 N HN 0.404 nan 8.380 nan 0.000 0.537 182 I N 1.157 121.872 120.570 0.242 0.000 2.410 182 I HA 0.274 4.444 4.170 0.000 0.000 0.286 182 I C 0.170 176.396 176.117 0.182 0.000 1.009 182 I CA -0.973 60.493 61.300 0.276 0.000 1.111 182 I CB 1.448 39.662 38.000 0.357 0.000 1.262 182 I HN 0.364 nan 8.210 nan 0.000 0.443 183 D N 4.977 125.463 120.400 0.144 0.000 2.382 183 D HA 0.046 4.686 4.640 0.000 0.000 0.245 183 D C -1.241 175.128 176.300 0.114 0.000 1.120 183 D CA 0.430 54.496 54.000 0.110 0.000 0.890 183 D CB 0.770 41.614 40.800 0.073 0.000 1.201 183 D HN 0.335 nan 8.370 nan 0.000 0.433 184 Y N 2.203 122.470 120.300 -0.055 0.000 2.328 184 Y HA 0.573 5.123 4.550 0.000 0.000 0.336 184 Y C -0.195 175.667 175.900 -0.064 0.000 0.960 184 Y CA -0.786 57.200 58.100 -0.189 0.000 1.134 184 Y CB 1.395 39.711 38.460 -0.240 0.000 1.166 184 Y HN 0.329 nan 8.280 nan 0.000 0.464 185 G N 5.110 113.565 108.800 -0.576 0.000 2.416 185 G HA2 0.520 4.480 3.960 0.000 0.000 0.329 185 G HA3 0.520 4.480 3.960 0.000 0.000 0.329 185 G C -2.324 172.248 174.900 -0.546 0.000 1.173 185 G CA -0.574 44.267 45.100 -0.431 0.000 0.929 185 G HN 0.537 nan 8.290 nan 0.000 0.475 186 F N 2.133 121.787 119.950 -0.494 0.000 2.831 186 F HA 0.714 5.241 4.527 0.000 0.000 0.346 186 F C -0.546 175.162 175.800 -0.155 0.000 1.224 186 F CA -1.623 56.173 58.000 -0.341 0.000 1.048 186 F CB 1.263 40.053 39.000 -0.350 0.000 1.339 186 F HN 0.738 nan 8.300 nan 0.000 0.514 187 A N 6.225 128.840 122.820 -0.341 0.000 2.365 187 A HA 0.729 5.049 4.320 0.000 0.000 0.318 187 A C -0.842 176.525 177.584 -0.361 0.000 1.091 187 A CA -0.676 51.109 52.037 -0.420 0.000 0.763 187 A CB 1.222 20.114 19.000 -0.179 0.000 1.248 187 A HN 0.769 nan 8.150 nan 0.000 0.442 188 L N 0.673 121.668 121.223 -0.380 0.000 2.718 188 L HA 0.647 4.987 4.340 0.000 0.000 0.152 188 L C 0.843 177.669 176.870 -0.073 0.000 1.375 188 L CA 1.058 55.788 54.840 -0.184 0.000 2.008 188 L CB 0.161 42.110 42.059 -0.184 0.000 2.549 188 L HN 1.301 nan 8.230 nan 0.000 0.557 189 A N 0.116 122.905 122.820 -0.051 0.000 1.331 189 A HA 0.197 4.517 4.320 0.000 0.000 0.223 189 A C -0.595 176.967 177.584 -0.037 0.000 1.297 189 A CA -0.650 51.371 52.037 -0.027 0.000 1.172 189 A CB -0.384 18.630 19.000 0.023 0.000 0.760 189 A HN 0.578 nan 8.150 nan 0.000 0.547 190 R N 2.125 122.589 120.500 -0.061 0.000 2.612 190 R HA 0.367 4.707 4.340 0.000 0.000 0.273 190 R C 0.671 176.903 176.300 -0.114 0.000 1.376 190 R CA 0.450 56.506 56.100 -0.073 0.000 1.171 190 R CB -0.127 30.133 30.300 -0.067 0.000 1.151 190 R HN 0.733 nan 8.270 nan 0.000 0.560 191 T N -2.046 112.395 114.554 -0.188 0.000 2.852 191 T HA 0.145 4.495 4.350 0.000 0.000 0.281 191 T C 1.487 175.945 174.700 -0.404 0.000 0.993 191 T CA -0.606 61.273 62.100 -0.368 0.000 0.933 191 T CB 1.284 69.721 68.868 -0.719 0.000 1.187 191 T HN 0.279 nan 8.240 nan 0.000 0.559 192 T N 0.402 114.644 114.554 -0.519 0.000 2.737 192 T HA -0.088 4.262 4.350 0.000 0.000 0.265 192 T C 1.509 176.087 174.700 -0.204 0.000 1.038 192 T CA 1.834 63.761 62.100 -0.288 0.000 1.144 192 T CB -0.764 68.003 68.868 -0.169 0.000 0.866 192 T HN 0.827 nan 8.240 nan 0.000 0.434 193 Y N 1.621 121.931 120.300 0.017 0.000 2.553 193 Y HA 0.512 5.062 4.550 0.000 0.000 0.303 193 Y C 1.110 177.021 175.900 0.019 0.000 1.194 193 Y CA -0.694 57.416 58.100 0.017 0.000 1.305 193 Y CB -0.913 37.557 38.460 0.018 0.000 1.045 193 Y HN 0.356 nan 8.280 nan 0.000 0.514 194 G N -0.645 108.147 108.800 -0.013 0.000 2.423 194 G HA2 -0.042 3.918 3.960 0.000 0.000 0.684 194 G HA3 -0.042 3.918 3.960 0.000 0.000 0.684 194 G C -1.185 173.737 174.900 0.037 0.000 1.309 194 G CA -0.823 44.300 45.100 0.039 0.000 0.950 194 G HN 0.154 nan 8.290 nan 0.000 0.587 195 V N 1.413 121.353 119.914 0.044 0.000 2.901 195 V HA 0.352 4.472 4.120 0.000 0.000 0.307 195 V C 0.969 177.122 176.094 0.098 0.000 1.084 195 V CA 0.043 62.374 62.300 0.051 0.000 1.184 195 V CB 1.145 32.998 31.823 0.052 0.000 0.941 195 V HN 0.734 nan 8.190 nan 0.000 0.493 196 L N 2.923 124.205 121.223 0.097 0.000 2.235 196 L HA 0.898 5.238 4.340 0.000 0.000 0.260 196 L C 0.280 177.238 176.870 0.145 0.000 1.025 196 L CA -0.234 54.684 54.840 0.130 0.000 0.836 196 L CB 2.052 44.193 42.059 0.138 0.000 1.395 196 L HN 0.724 nan 8.230 nan 0.000 0.443 197 G N 0.795 109.698 108.800 0.173 0.000 2.770 197 G HA2 0.481 4.441 3.960 0.000 0.000 0.298 197 G HA3 0.481 4.441 3.960 0.000 0.000 0.298 197 G C -1.391 173.667 174.900 0.264 0.000 1.534 197 G CA -0.185 45.080 45.100 0.275 0.000 1.046 197 G HN 0.221 nan 8.290 nan 0.000 0.548 198 V N 2.059 122.121 119.914 0.246 0.000 2.432 198 V HA 0.425 4.545 4.120 0.000 0.000 0.271 198 V C 0.267 176.519 176.094 0.263 0.000 1.046 198 V CA -0.406 62.013 62.300 0.199 0.000 0.945 198 V CB 0.898 32.789 31.823 0.113 0.000 0.992 198 V HN 0.533 nan 8.190 nan 0.000 0.471 199 K N 3.210 123.741 120.400 0.218 0.000 2.203 199 K HA 0.882 5.202 4.320 0.000 0.000 0.251 199 K C -0.536 176.189 176.600 0.209 0.000 0.944 199 K CA -0.561 55.837 56.287 0.185 0.000 0.829 199 K CB 2.447 35.121 32.500 0.289 0.000 1.125 199 K HN 0.808 nan 8.250 nan 0.000 0.430 200 A N 2.238 125.122 122.820 0.108 0.000 2.449 200 A HA 0.661 4.981 4.320 0.000 0.000 0.302 200 A C -1.917 175.831 177.584 0.274 0.000 1.048 200 A CA -0.644 51.526 52.037 0.220 0.000 0.708 200 A CB 0.828 19.878 19.000 0.083 0.000 1.274 200 A HN 0.597 nan 8.150 nan 0.000 0.410 201 Y N 1.144 121.535 120.300 0.150 0.000 2.346 201 Y HA 0.592 5.142 4.550 0.000 0.000 0.332 201 Y C -0.241 175.758 175.900 0.165 0.000 0.985 201 Y CA -0.888 57.329 58.100 0.195 0.000 1.112 201 Y CB 1.807 40.391 38.460 0.207 0.000 1.170 201 Y HN 0.531 nan 8.280 nan 0.000 0.447 202 I N 4.541 125.283 120.570 0.287 0.000 2.389 202 I HA 0.270 4.440 4.170 0.000 0.000 0.288 202 I C -0.962 175.321 176.117 0.277 0.000 0.999 202 I CA -0.823 60.615 61.300 0.229 0.000 1.129 202 I CB 1.392 39.474 38.000 0.136 0.000 1.288 202 I HN 0.393 nan 8.210 nan 0.000 0.444 203 F N 6.816 126.836 119.950 0.117 0.000 2.399 203 F HA 0.580 5.107 4.527 0.000 0.000 0.334 203 F C -0.223 175.620 175.800 0.072 0.000 1.097 203 F CA -0.228 57.832 58.000 0.101 0.000 1.076 203 F CB 1.007 40.067 39.000 0.099 0.000 1.162 203 F HN 0.328 nan 8.300 nan 0.000 0.495 204 L N 3.061 123.760 121.223 -0.874 0.000 3.405 204 L HA 0.598 4.938 4.340 0.000 0.000 0.176 204 L C 1.200 177.476 176.870 -0.989 0.000 1.340 204 L CA 0.404 54.827 54.840 -0.695 0.000 0.975 204 L CB -0.582 41.293 42.059 -0.306 0.000 1.509 204 L HN 0.755 nan 8.230 nan 0.000 0.646 205 G N -1.370 107.007 108.800 -0.706 0.000 3.246 205 G HA2 0.230 4.190 3.960 0.000 0.000 0.160 205 G HA3 0.230 4.190 3.960 0.000 0.000 0.160 205 G C -0.952 173.888 174.900 -0.100 0.000 1.458 205 G CA 0.035 44.901 45.100 -0.389 0.000 1.139 205 G HN 0.168 nan 8.290 nan 0.000 0.750 206 E N 0.000 120.173 120.200 -0.045 0.000 2.725 206 E HA 0.000 4.350 4.350 0.000 0.000 0.291 206 E CA 0.000 56.411 56.400 0.018 0.000 0.976 206 E CB 0.000 29.716 29.700 0.027 0.000 0.812 206 E HN 0.000 nan 8.360 nan 0.000 0.440