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 3daa_1_A DATA FIRST_RESID 1 DATA SEQUENCE GYTLWNDQIV KDEEVKIDKE DRGYQFGDGV YEVVKVYNGE MFTVNEHIDR DATA SEQUENCE LYASAEKIRI TIPYTKDKFH QLLHELVEKN ELNTGHIYFQ VTRGTSPRAH DATA SEQUENCE QFPENTVKPV IIGYTKENPR PLENLEKGVK ATFVEDIRWL RCDIKSLNLL DATA SEQUENCE GAVLAKQEAH EKGCYEAILH RNNTVTEGSS SNVFGIKDGI LYTHPANNMI DATA SEQUENCE LKGITRDVVI ACANEINMPV KEIPFTTHEA LKMDELFVTS TTSEITPVIE DATA SEQUENCE IDGKLIRDGK VGEWTRKLQK QFETKIP 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 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 1 G C 0.000 174.679 174.900 -0.368 0.000 0.946 1 G CA 0.000 45.007 45.100 -0.155 0.000 0.502 2 Y N -0.154 120.160 120.300 0.023 0.000 2.429 2 Y HA 0.703 5.254 4.550 0.001 0.000 0.342 2 Y C 0.431 176.366 175.900 0.058 0.000 1.004 2 Y CA -0.522 57.596 58.100 0.031 0.000 1.075 2 Y CB 2.794 41.274 38.460 0.032 0.000 1.214 2 Y HN 0.452 nan 8.280 nan 0.000 0.455 3 T N 3.872 118.537 114.554 0.185 0.000 2.863 3 T HA 0.368 4.719 4.350 0.001 0.000 0.285 3 T C -1.250 173.570 174.700 0.200 0.000 1.009 3 T CA -0.671 61.531 62.100 0.169 0.000 0.989 3 T CB 1.285 70.178 68.868 0.042 0.000 1.004 3 T HN 0.419 nan 8.240 nan 0.000 0.455 4 L N 3.460 124.808 121.223 0.209 0.000 2.278 4 L HA 0.535 4.876 4.340 0.001 0.000 0.287 4 L C -1.429 175.613 176.870 0.286 0.000 1.072 4 L CA -0.342 54.611 54.840 0.188 0.000 0.819 4 L CB 0.043 42.170 42.059 0.113 0.000 1.176 4 L HN 0.696 nan 8.230 nan 0.000 0.435 5 W N 7.982 129.319 121.300 0.062 0.000 2.336 5 W HA 0.372 5.034 4.660 0.003 0.000 0.315 5 W C 0.297 176.848 176.519 0.054 0.000 1.016 5 W CA -0.610 56.773 57.345 0.064 0.000 1.318 5 W CB 0.232 29.721 29.460 0.048 0.000 1.247 5 W HN 0.834 nan 8.180 nan 0.000 0.414 6 N N 2.135 120.983 118.700 0.247 0.000 1.854 6 N HA -0.320 4.420 4.740 0.001 0.000 0.172 6 N C 0.510 176.116 175.510 0.160 0.000 0.700 6 N CA 2.369 55.493 53.050 0.123 0.000 1.268 6 N CB -1.198 37.243 38.487 -0.076 0.000 1.408 6 N HN 0.601 nan 8.380 nan 0.000 0.428 7 D N 1.502 121.925 120.400 0.038 0.000 2.462 7 D HA 0.120 4.761 4.640 0.001 0.000 0.221 7 D C -0.234 175.986 176.300 -0.134 0.000 1.173 7 D CA 0.312 54.220 54.000 -0.153 0.000 0.831 7 D CB 0.140 40.769 40.800 -0.285 0.000 1.001 7 D HN 0.263 nan 8.370 nan 0.000 0.499 8 Q N 0.262 120.044 119.800 -0.031 0.000 2.297 8 Q HA 0.424 4.764 4.340 0.001 0.000 0.268 8 Q C -0.280 175.767 176.000 0.078 0.000 1.045 8 Q CA -0.719 55.089 55.803 0.009 0.000 0.861 8 Q CB 2.627 31.383 28.738 0.030 0.000 1.344 8 Q HN 0.133 nan 8.270 nan 0.000 0.452 9 I N 2.566 123.180 120.570 0.073 0.000 2.330 9 I HA 0.294 4.465 4.170 0.001 0.000 0.286 9 I C 0.155 176.394 176.117 0.203 0.000 1.025 9 I CA -0.612 60.759 61.300 0.118 0.000 1.197 9 I CB 0.743 38.761 38.000 0.030 0.000 1.358 9 I HN 0.336 nan 8.210 nan 0.000 0.467 10 V N 4.125 124.199 119.914 0.266 0.000 3.046 10 V HA 0.612 4.732 4.120 0.001 0.000 0.316 10 V C 0.065 176.266 176.094 0.178 0.000 1.104 10 V CA -1.189 61.264 62.300 0.255 0.000 1.006 10 V CB 2.081 34.064 31.823 0.267 0.000 1.058 10 V HN 0.565 nan 8.190 nan 0.000 0.440 11 K N 1.473 121.889 120.400 0.026 0.000 2.382 11 K HA 0.132 4.453 4.320 0.001 0.000 0.275 11 K C 0.427 176.917 176.600 -0.182 0.000 1.009 11 K CA -0.090 56.048 56.287 -0.248 0.000 0.970 11 K CB 0.519 32.886 32.500 -0.222 0.000 0.934 11 K HN 0.745 nan 8.250 nan 0.000 0.479 12 D N 2.799 123.056 120.400 -0.237 0.000 2.157 12 D HA -0.196 4.444 4.640 0.001 0.000 0.191 12 D C 1.218 177.395 176.300 -0.205 0.000 1.004 12 D CA 1.761 55.641 54.000 -0.200 0.000 0.854 12 D CB 0.064 40.750 40.800 -0.191 0.000 0.936 12 D HN 0.546 nan 8.370 nan 0.000 0.446 13 E N 0.534 120.629 120.200 -0.175 0.000 2.401 13 E HA -0.113 4.237 4.350 0.001 0.000 0.199 13 E C 1.700 178.216 176.600 -0.140 0.000 1.023 13 E CA 0.589 56.900 56.400 -0.148 0.000 0.859 13 E CB -0.045 29.587 29.700 -0.113 0.000 0.780 13 E HN 0.296 nan 8.360 nan 0.000 0.523 14 E N 0.076 120.194 120.200 -0.137 0.000 2.299 14 E HA 0.019 4.370 4.350 0.001 0.000 0.193 14 E C 0.152 176.585 176.600 -0.277 0.000 0.998 14 E CA 0.171 56.520 56.400 -0.086 0.000 0.851 14 E CB 0.228 29.958 29.700 0.050 0.000 0.795 14 E HN 0.088 nan 8.360 nan 0.000 0.492 15 V N 4.485 124.068 119.914 -0.552 0.000 2.470 15 V HA 0.061 4.181 4.120 0.001 0.000 0.276 15 V C 0.404 176.073 176.094 -0.708 0.000 1.040 15 V CA 0.028 61.652 62.300 -1.127 0.000 1.008 15 V CB 0.346 31.572 31.823 -0.995 0.000 0.990 15 V HN 0.078 nan 8.190 nan 0.000 0.477 16 K N 5.237 125.246 120.400 -0.652 0.000 2.464 16 K HA 0.600 4.920 4.320 0.001 0.000 0.253 16 K C -1.633 174.921 176.600 -0.077 0.000 0.933 16 K CA -0.796 55.347 56.287 -0.241 0.000 0.801 16 K CB 2.651 35.099 32.500 -0.086 0.000 1.271 16 K HN 0.285 nan 8.250 nan 0.000 0.430 17 I N 1.457 121.959 120.570 -0.114 0.000 2.392 17 I HA 0.211 4.382 4.170 0.001 0.000 0.295 17 I C 0.444 176.512 176.117 -0.081 0.000 0.985 17 I CA -0.406 60.852 61.300 -0.069 0.000 1.221 17 I CB 1.300 39.187 38.000 -0.189 0.000 1.366 17 I HN 0.699 nan 8.210 nan 0.000 0.467 18 D N 5.410 125.810 120.400 -0.001 0.000 2.350 18 D HA 0.032 4.672 4.640 0.001 0.000 0.249 18 D C 1.094 177.379 176.300 -0.026 0.000 1.119 18 D CA -0.226 53.776 54.000 0.003 0.000 0.886 18 D CB 1.536 42.367 40.800 0.052 0.000 1.195 18 D HN 0.599 nan 8.370 nan 0.000 0.437 19 K N 2.368 122.768 120.400 0.001 0.000 2.281 19 K HA -0.138 4.182 4.320 0.001 0.000 0.203 19 K C 0.762 177.466 176.600 0.173 0.000 1.046 19 K CA 1.247 57.597 56.287 0.106 0.000 0.938 19 K CB 0.118 32.680 32.500 0.103 0.000 0.737 19 K HN 0.405 nan 8.250 nan 0.000 0.458 20 E N 1.465 121.729 120.200 0.107 0.000 2.451 20 E HA 0.018 4.368 4.350 0.001 0.000 0.194 20 E C -0.612 176.064 176.600 0.127 0.000 1.027 20 E CA -0.313 56.151 56.400 0.107 0.000 0.914 20 E CB 0.282 30.032 29.700 0.084 0.000 1.054 20 E HN 0.270 nan 8.360 nan 0.000 0.461 21 D N 1.244 121.725 120.400 0.135 0.000 2.383 21 D HA 0.009 4.650 4.640 0.001 0.000 0.252 21 D C 0.886 177.297 176.300 0.186 0.000 1.166 21 D CA 0.141 54.224 54.000 0.139 0.000 0.879 21 D CB 0.757 41.629 40.800 0.119 0.000 1.164 21 D HN 0.033 nan 8.370 nan 0.000 0.462 22 R N 2.257 122.874 120.500 0.195 0.000 2.241 22 R HA -0.069 4.271 4.340 0.001 0.000 0.224 22 R C 1.927 178.381 176.300 0.256 0.000 1.101 22 R CA 1.001 57.281 56.100 0.299 0.000 0.995 22 R CB 0.009 30.451 30.300 0.236 0.000 0.870 22 R HN 0.493 nan 8.270 nan 0.000 0.463 23 G N -0.686 108.227 108.800 0.187 0.000 2.511 23 G HA2 -0.252 3.708 3.960 0.001 0.000 0.217 23 G HA3 -0.252 3.708 3.960 0.001 0.000 0.217 23 G C 0.981 175.989 174.900 0.180 0.000 1.133 23 G CA 0.092 45.290 45.100 0.164 0.000 0.792 23 G HN 0.288 nan 8.290 nan 0.000 0.539 24 Y N 0.395 120.706 120.300 0.017 0.000 2.476 24 Y HA 0.228 4.778 4.550 0.000 0.000 0.283 24 Y C 2.660 178.495 175.900 -0.110 0.000 1.109 24 Y CA 0.841 58.920 58.100 -0.035 0.000 1.246 24 Y CB 0.476 38.921 38.460 -0.025 0.000 1.068 24 Y HN 0.240 nan 8.280 nan 0.000 0.552 25 Q N -2.187 117.528 119.800 -0.141 0.000 2.392 25 Q HA 0.111 4.451 4.340 0.001 0.000 0.219 25 Q C 0.434 175.984 176.000 -0.750 0.000 0.895 25 Q CA 0.632 56.123 55.803 -0.520 0.000 0.929 25 Q CB 0.447 28.794 28.738 -0.653 0.000 1.077 25 Q HN 0.445 nan 8.270 nan 0.000 0.532 26 F N -1.464 118.436 119.950 -0.082 0.000 2.871 26 F HA 0.329 4.857 4.527 0.002 0.000 0.344 26 F C 1.144 176.896 175.800 -0.080 0.000 1.078 26 F CA 0.228 58.173 58.000 -0.091 0.000 1.149 26 F CB 1.126 40.081 39.000 -0.076 0.000 1.087 26 F HN 0.024 nan 8.300 nan 0.000 0.557 27 G N 1.262 110.116 108.800 0.090 0.000 2.198 27 G HA2 -0.318 3.642 3.960 0.001 0.000 0.260 27 G HA3 -0.318 3.642 3.960 0.001 0.000 0.260 27 G C -0.067 174.874 174.900 0.068 0.000 1.025 27 G CA 0.445 45.570 45.100 0.043 0.000 0.769 27 G HN 0.316 nan 8.290 nan 0.000 0.507 28 D N 0.858 121.335 120.400 0.129 0.000 2.545 28 D HA 0.514 5.155 4.640 0.001 0.000 0.227 28 D C 0.834 177.178 176.300 0.073 0.000 1.150 28 D CA 1.262 55.319 54.000 0.095 0.000 1.046 28 D CB -0.421 40.438 40.800 0.098 0.000 1.098 28 D HN 0.883 nan 8.370 nan 0.000 0.502 29 G N -0.132 108.714 108.800 0.076 0.000 2.523 29 G HA2 0.486 4.447 3.960 0.001 0.000 0.291 29 G HA3 0.486 4.447 3.960 0.001 0.000 0.291 29 G C -1.140 173.828 174.900 0.114 0.000 1.450 29 G CA -0.232 44.917 45.100 0.082 0.000 0.790 29 G HN 0.389 nan 8.290 nan 0.000 0.496 30 V N -1.689 118.289 119.914 0.106 0.000 3.074 30 V HA 0.993 5.114 4.120 0.001 0.000 0.314 30 V C -0.624 175.557 176.094 0.146 0.000 1.117 30 V CA -1.087 61.283 62.300 0.117 0.000 1.014 30 V CB 1.359 33.195 31.823 0.023 0.000 1.057 30 V HN 1.879 nan 8.190 nan 0.000 0.438 31 Y N -0.854 119.393 120.300 -0.088 0.000 2.689 31 Y HA 0.969 5.520 4.550 0.002 0.000 0.333 31 Y C -1.036 174.649 175.900 -0.358 0.000 1.190 31 Y CA -1.012 56.940 58.100 -0.247 0.000 1.063 31 Y CB 1.570 39.913 38.460 -0.195 0.000 1.294 31 Y HN 0.699 nan 8.280 nan 0.000 0.466 32 E N 0.364 120.149 120.200 -0.691 0.000 2.413 32 E HA 0.642 4.993 4.350 0.001 0.000 0.277 32 E C -1.815 174.345 176.600 -0.733 0.000 0.958 32 E CA -0.854 55.054 56.400 -0.819 0.000 0.779 32 E CB 2.973 32.011 29.700 -1.103 0.000 1.278 32 E HN 0.576 nan 8.360 nan 0.000 0.456 33 V N 1.373 121.020 119.914 -0.446 0.000 2.577 33 V HA 0.415 4.535 4.120 0.001 0.000 0.303 33 V C -0.616 175.244 176.094 -0.391 0.000 1.042 33 V CA -0.779 61.380 62.300 -0.236 0.000 0.872 33 V CB 2.022 33.815 31.823 -0.049 0.000 0.998 33 V HN 0.394 nan 8.190 nan 0.000 0.423 34 V N 4.400 124.223 119.914 -0.151 0.000 2.487 34 V HA 0.484 4.605 4.120 0.001 0.000 0.298 34 V C -0.051 176.090 176.094 0.080 0.000 1.028 34 V CA -1.014 61.207 62.300 -0.132 0.000 0.860 34 V CB 1.975 33.863 31.823 0.109 0.000 0.991 34 V HN 0.829 nan 8.190 nan 0.000 0.427 35 K N 3.811 124.284 120.400 0.121 0.000 2.249 35 K HA 0.533 4.854 4.320 0.001 0.000 0.280 35 K C -0.950 175.676 176.600 0.045 0.000 1.033 35 K CA -0.030 56.303 56.287 0.077 0.000 0.946 35 K CB 1.287 33.824 32.500 0.063 0.000 1.005 35 K HN 0.430 nan 8.250 nan 0.000 0.469 36 V N 5.781 125.635 119.914 -0.100 0.000 2.448 36 V HA 0.347 4.467 4.120 0.001 0.000 0.295 36 V C -1.218 174.765 176.094 -0.185 0.000 1.025 36 V CA -0.721 61.556 62.300 -0.038 0.000 0.859 36 V CB 0.957 32.782 31.823 0.003 0.000 0.988 36 V HN 0.629 nan 8.190 nan 0.000 0.431 37 Y N 4.158 124.506 120.300 0.080 0.000 2.345 37 Y HA 0.424 4.975 4.550 0.001 0.000 0.331 37 Y C 0.838 176.757 175.900 0.032 0.000 0.959 37 Y CA -1.010 57.115 58.100 0.041 0.000 1.204 37 Y CB 1.037 39.500 38.460 0.005 0.000 1.135 37 Y HN 0.751 nan 8.280 nan 0.000 0.477 38 N N 2.612 121.398 118.700 0.144 0.000 2.714 38 N HA -0.202 4.538 4.740 0.001 0.000 0.253 38 N C 1.040 176.595 175.510 0.075 0.000 1.024 38 N CA 1.419 54.524 53.050 0.092 0.000 0.726 38 N CB -1.131 37.410 38.487 0.089 0.000 0.908 38 N HN 1.175 nan 8.380 nan 0.000 0.542 39 G N -1.350 107.484 108.800 0.057 0.000 2.162 39 G HA2 -0.325 3.636 3.960 0.001 0.000 0.260 39 G HA3 -0.325 3.636 3.960 0.001 0.000 0.260 39 G C -0.315 174.606 174.900 0.035 0.000 0.976 39 G CA 0.620 45.738 45.100 0.031 0.000 0.655 39 G HN 0.491 nan 8.290 nan 0.000 0.533 40 E N 0.238 120.494 120.200 0.094 0.000 2.158 40 E HA 0.467 4.818 4.350 0.001 0.000 0.271 40 E C 0.541 177.256 176.600 0.192 0.000 0.911 40 E CA -0.611 55.865 56.400 0.127 0.000 0.767 40 E CB 0.973 30.767 29.700 0.156 0.000 1.120 40 E HN 0.406 nan 8.360 nan 0.000 0.405 41 M N 2.884 122.581 119.600 0.162 0.000 2.184 41 M HA 0.175 4.655 4.480 0.001 0.000 0.351 41 M C -0.043 176.456 176.300 0.333 0.000 1.395 41 M CA -0.367 55.064 55.300 0.218 0.000 1.117 41 M CB 0.203 32.902 32.600 0.165 0.000 1.708 41 M HN 0.342 nan 8.290 nan 0.000 0.468 42 F N 3.945 124.049 119.950 0.256 0.000 2.427 42 F HA 0.177 4.704 4.527 0.001 0.000 0.352 42 F C 1.021 176.976 175.800 0.258 0.000 1.100 42 F CA -0.335 57.828 58.000 0.271 0.000 1.191 42 F CB 0.523 39.788 39.000 0.441 0.000 1.128 42 F HN 0.850 nan 8.300 nan 0.000 0.533 43 T N 1.995 116.290 114.554 -0.432 0.000 3.622 43 T HA -0.240 4.110 4.350 0.001 0.000 0.380 43 T C 0.979 175.672 174.700 -0.011 0.000 0.764 43 T CA 0.705 62.584 62.100 -0.368 0.000 1.908 43 T CB -2.540 65.923 68.868 -0.675 0.000 1.771 43 T HN 0.802 nan 8.240 nan 0.000 0.706 44 V N 0.643 120.608 119.914 0.085 0.000 2.515 44 V HA -0.179 3.942 4.120 0.001 0.000 0.250 44 V C 2.413 178.566 176.094 0.098 0.000 1.058 44 V CA 2.460 64.866 62.300 0.177 0.000 1.064 44 V CB -0.649 31.301 31.823 0.211 0.000 0.675 44 V HN 0.863 nan 8.190 nan 0.000 0.461 45 N N -0.405 118.284 118.700 -0.019 0.000 2.120 45 N HA -0.209 4.531 4.740 0.001 0.000 0.188 45 N C 1.724 177.200 175.510 -0.057 0.000 1.024 45 N CA 1.629 54.635 53.050 -0.073 0.000 0.852 45 N CB -0.072 38.350 38.487 -0.107 0.000 1.003 45 N HN 0.551 nan 8.380 nan 0.000 0.424 46 E N -0.039 120.110 120.200 -0.085 0.000 2.072 46 E HA -0.106 4.244 4.350 0.001 0.000 0.191 46 E C 1.770 178.295 176.600 -0.124 0.000 0.985 46 E CA 0.872 57.190 56.400 -0.136 0.000 0.801 46 E CB -0.047 29.518 29.700 -0.226 0.000 0.750 46 E HN 0.412 nan 8.360 nan 0.000 0.452 47 H N -0.278 118.792 119.070 -0.000 0.000 2.389 47 H HA -0.003 4.554 4.556 0.001 0.000 0.299 47 H C 2.169 177.544 175.328 0.080 0.000 1.081 47 H CA 1.112 57.184 56.048 0.039 0.000 1.345 47 H CB -0.016 29.808 29.762 0.104 0.000 1.393 47 H HN 0.190 nan 8.280 nan 0.000 0.520 48 I N 0.629 121.320 120.570 0.203 0.000 2.252 48 I HA -0.212 3.959 4.170 0.001 0.000 0.245 48 I C 1.964 178.129 176.117 0.080 0.000 1.102 48 I CA 0.965 62.342 61.300 0.128 0.000 1.385 48 I CB -0.059 37.962 38.000 0.036 0.000 1.064 48 I HN 0.051 nan 8.210 nan 0.000 0.414 49 D N 0.538 120.939 120.400 0.002 0.000 2.117 49 D HA -0.200 4.440 4.640 0.001 0.000 0.197 49 D C 2.210 178.531 176.300 0.034 0.000 0.987 49 D CA 1.098 55.085 54.000 -0.021 0.000 0.829 49 D CB -0.231 40.536 40.800 -0.055 0.000 0.961 49 D HN 0.197 nan 8.370 nan 0.000 0.460 50 R N 0.010 120.518 120.500 0.013 0.000 2.092 50 R HA -0.078 4.262 4.340 0.001 0.000 0.231 50 R C 2.271 178.578 176.300 0.011 0.000 1.119 50 R CA 0.532 56.629 56.100 -0.005 0.000 0.970 50 R CB -0.315 29.955 30.300 -0.050 0.000 0.864 50 R HN 0.118 nan 8.270 nan 0.000 0.440 51 L N -0.028 121.218 121.223 0.039 0.000 2.012 51 L HA -0.194 4.147 4.340 0.001 0.000 0.210 51 L C 1.650 178.512 176.870 -0.014 0.000 1.073 51 L CA 1.770 56.600 54.840 -0.016 0.000 0.748 51 L CB -0.493 41.557 42.059 -0.015 0.000 0.891 51 L HN 0.168 nan 8.230 nan 0.000 0.431 52 Y N -0.448 119.796 120.300 -0.093 0.000 2.293 52 Y HA -0.090 4.460 4.550 0.001 0.000 0.291 52 Y C 2.491 178.367 175.900 -0.041 0.000 1.137 52 Y CA 1.030 59.090 58.100 -0.065 0.000 1.202 52 Y CB -0.992 37.434 38.460 -0.057 0.000 0.990 52 Y HN 0.313 nan 8.280 nan 0.000 0.537 53 A N -0.907 121.976 122.820 0.107 0.000 1.898 53 A HA -0.145 4.175 4.320 0.001 0.000 0.216 53 A C 2.439 180.036 177.584 0.022 0.000 1.181 53 A CA 1.818 53.885 52.037 0.050 0.000 0.620 53 A CB -0.950 18.065 19.000 0.026 0.000 0.819 53 A HN 0.351 nan 8.150 nan 0.000 0.442 54 S N 0.068 115.770 115.700 0.003 0.000 2.368 54 S HA -0.076 4.394 4.470 0.001 0.000 0.225 54 S C 2.322 176.924 174.600 0.004 0.000 1.030 54 S CA 1.246 59.446 58.200 0.000 0.000 0.999 54 S CB -0.517 62.668 63.200 -0.025 0.000 0.844 54 S HN 0.792 nan 8.310 nan 0.000 0.459 55 A N 2.082 124.884 122.820 -0.030 0.000 1.865 55 A HA -0.165 4.156 4.320 0.001 0.000 0.217 55 A C 2.069 179.638 177.584 -0.024 0.000 1.191 55 A CA 1.469 53.472 52.037 -0.056 0.000 0.623 55 A CB -0.628 18.285 19.000 -0.145 0.000 0.826 55 A HN 0.362 nan 8.150 nan 0.000 0.444 56 E N 0.144 120.344 120.200 -0.000 0.000 2.118 56 E HA -0.198 4.153 4.350 0.001 0.000 0.195 56 E C 1.895 178.516 176.600 0.035 0.000 0.992 56 E CA 1.368 57.782 56.400 0.022 0.000 0.804 56 E CB -0.329 29.395 29.700 0.040 0.000 0.741 56 E HN 0.664 nan 8.360 nan 0.000 0.458 57 K N 0.467 120.889 120.400 0.036 0.000 2.209 57 K HA -0.069 4.251 4.320 0.001 0.000 0.204 57 K C 1.920 178.570 176.600 0.083 0.000 1.048 57 K CA 1.035 57.352 56.287 0.049 0.000 0.940 57 K CB -0.092 32.431 32.500 0.038 0.000 0.729 57 K HN 0.271 nan 8.250 nan 0.000 0.451 58 I N -2.694 117.927 120.570 0.084 0.000 3.856 58 I HA 0.256 4.426 4.170 0.001 0.000 0.330 58 I C -0.843 175.320 176.117 0.077 0.000 1.546 58 I CA -0.731 60.646 61.300 0.128 0.000 1.132 58 I CB 0.256 38.335 38.000 0.131 0.000 1.157 58 I HN -0.084 nan 8.210 nan 0.000 0.440 59 R N 1.384 121.921 120.500 0.063 0.000 3.405 59 R HA -0.104 4.237 4.340 0.001 0.000 0.258 59 R C -0.594 175.624 176.300 -0.137 0.000 1.030 59 R CA 0.654 56.766 56.100 0.020 0.000 0.691 59 R CB -1.970 28.442 30.300 0.187 0.000 1.093 59 R HN 0.571 nan 8.270 nan 0.000 0.448 60 I N 0.405 120.896 120.570 -0.130 0.000 2.336 60 I HA 0.130 4.301 4.170 0.001 0.000 0.292 60 I C 0.597 176.644 176.117 -0.117 0.000 0.991 60 I CA -0.418 60.783 61.300 -0.166 0.000 1.227 60 I CB 1.937 39.847 38.000 -0.150 0.000 1.366 60 I HN -0.015 nan 8.210 nan 0.000 0.466 61 T N 7.394 121.885 114.554 -0.104 0.000 2.811 61 T HA 0.407 4.758 4.350 0.001 0.000 0.309 61 T C 0.430 175.070 174.700 -0.101 0.000 1.005 61 T CA -0.360 61.697 62.100 -0.072 0.000 0.955 61 T CB -0.134 68.714 68.868 -0.033 0.000 0.970 61 T HN 0.282 nan 8.240 nan 0.000 0.496 62 I N 6.736 127.206 120.570 -0.165 0.000 2.742 62 I HA 0.016 4.187 4.170 0.001 0.000 0.287 62 I C -0.510 175.522 176.117 -0.143 0.000 1.186 62 I CA -1.435 59.716 61.300 -0.248 0.000 1.417 62 I CB 0.814 38.496 38.000 -0.530 0.000 1.377 62 I HN 0.428 nan 8.210 nan 0.000 0.556 63 P HA -0.182 nan 4.420 nan 0.000 0.218 63 P C -0.421 176.939 177.300 0.101 0.000 1.146 63 P CA 1.659 64.743 63.100 -0.027 0.000 0.813 63 P CB -0.075 31.621 31.700 -0.007 0.000 0.778 64 Y N -2.144 118.230 120.300 0.123 0.000 2.570 64 Y HA 0.629 5.179 4.550 0.001 0.000 0.345 64 Y C 0.399 176.467 175.900 0.281 0.000 1.014 64 Y CA -1.656 56.535 58.100 0.150 0.000 1.063 64 Y CB 0.045 38.562 38.460 0.096 0.000 1.272 64 Y HN -0.293 nan 8.280 nan 0.000 0.477 65 T N -1.558 113.260 114.554 0.440 0.000 2.868 65 T HA 0.255 4.605 4.350 0.001 0.000 0.292 65 T C 0.746 175.661 174.700 0.359 0.000 1.028 65 T CA -0.666 61.641 62.100 0.344 0.000 1.059 65 T CB 1.234 70.210 68.868 0.179 0.000 0.991 65 T HN 0.826 nan 8.240 nan 0.000 0.531 66 K N 0.979 121.398 120.400 0.032 0.000 2.077 66 K HA -0.237 4.084 4.320 0.001 0.000 0.213 66 K C 2.135 178.817 176.600 0.137 0.000 1.051 66 K CA 2.214 58.435 56.287 -0.110 0.000 0.929 66 K CB -0.381 31.882 32.500 -0.396 0.000 0.715 66 K HN 0.859 nan 8.250 nan 0.000 0.451 67 D N 1.084 121.544 120.400 0.101 0.000 2.133 67 D HA -0.244 4.397 4.640 0.001 0.000 0.195 67 D C 1.830 178.230 176.300 0.166 0.000 0.997 67 D CA 1.495 55.569 54.000 0.123 0.000 0.840 67 D CB -0.241 40.602 40.800 0.071 0.000 0.947 67 D HN 0.064 nan 8.370 nan 0.000 0.452 68 K N -0.370 120.137 120.400 0.178 0.000 2.155 68 K HA -0.062 4.258 4.320 0.001 0.000 0.203 68 K C 1.997 178.674 176.600 0.130 0.000 1.052 68 K CA 0.461 56.801 56.287 0.088 0.000 0.948 68 K CB -0.666 31.857 32.500 0.039 0.000 0.728 68 K HN 0.087 nan 8.250 nan 0.000 0.448 69 F N 0.515 120.634 119.950 0.282 0.000 2.146 69 F HA -0.088 4.439 4.527 0.001 0.000 0.298 69 F C 2.307 178.195 175.800 0.148 0.000 1.096 69 F CA 1.891 60.088 58.000 0.329 0.000 1.275 69 F CB -0.602 38.666 39.000 0.447 0.000 1.008 69 F HN 0.303 nan 8.300 nan 0.000 0.480 70 H N -0.075 119.178 119.070 0.306 0.000 2.353 70 H HA -0.183 4.374 4.556 0.001 0.000 0.300 70 H C 2.325 177.736 175.328 0.138 0.000 1.090 70 H CA 2.355 58.514 56.048 0.184 0.000 1.327 70 H CB -0.468 29.370 29.762 0.126 0.000 1.383 70 H HN 0.415 nan 8.280 nan 0.000 0.508 71 Q N -0.110 119.680 119.800 -0.017 0.000 2.084 71 Q HA -0.126 4.214 4.340 0.001 0.000 0.202 71 Q C 2.309 178.249 176.000 -0.101 0.000 0.978 71 Q CA 1.723 57.458 55.803 -0.113 0.000 0.844 71 Q CB -0.065 28.631 28.738 -0.070 0.000 0.898 71 Q HN 0.558 nan 8.270 nan 0.000 0.426 72 L N 0.219 121.377 121.223 -0.108 0.000 2.093 72 L HA -0.171 4.169 4.340 0.001 0.000 0.208 72 L C 2.332 179.143 176.870 -0.098 0.000 1.085 72 L CA 0.649 55.402 54.840 -0.145 0.000 0.755 72 L CB -0.236 41.661 42.059 -0.269 0.000 0.904 72 L HN 0.319 nan 8.230 nan 0.000 0.435 73 L N -1.412 119.769 121.223 -0.069 0.000 2.109 73 L HA -0.205 4.136 4.340 0.001 0.000 0.207 73 L C 2.691 179.525 176.870 -0.060 0.000 1.086 73 L CA 0.809 55.612 54.840 -0.062 0.000 0.760 73 L CB -0.764 41.269 42.059 -0.043 0.000 0.910 73 L HN 0.365 nan 8.230 nan 0.000 0.437 74 H N 0.383 119.341 119.070 -0.186 0.000 2.353 74 H HA -0.188 4.369 4.556 0.001 0.000 0.300 74 H C 2.047 177.310 175.328 -0.110 0.000 1.090 74 H CA 1.726 57.666 56.048 -0.180 0.000 1.327 74 H CB 0.366 29.947 29.762 -0.301 0.000 1.383 74 H HN 0.376 nan 8.280 nan 0.000 0.508 75 E N -0.047 120.181 120.200 0.046 0.000 2.285 75 E HA -0.104 4.246 4.350 0.001 0.000 0.194 75 E C 2.241 178.822 176.600 -0.032 0.000 0.997 75 E CA 0.113 56.514 56.400 0.001 0.000 0.845 75 E CB 0.124 29.798 29.700 -0.044 0.000 0.782 75 E HN 0.221 nan 8.360 nan 0.000 0.491 76 L N 0.340 121.548 121.223 -0.025 0.000 2.056 76 L HA -0.151 4.189 4.340 0.001 0.000 0.207 76 L C 2.146 179.021 176.870 0.009 0.000 1.078 76 L CA 1.332 56.174 54.840 0.003 0.000 0.749 76 L CB -0.385 41.690 42.059 0.026 0.000 0.901 76 L HN -0.023 nan 8.230 nan 0.000 0.433 77 V N -0.258 119.644 119.914 -0.019 0.000 2.295 77 V HA -0.240 3.880 4.120 0.001 0.000 0.246 77 V C 2.650 178.731 176.094 -0.021 0.000 1.049 77 V CA 1.943 64.228 62.300 -0.026 0.000 1.024 77 V CB -0.807 30.968 31.823 -0.080 0.000 0.648 77 V HN 0.544 nan 8.190 nan 0.000 0.447 78 E N 0.379 120.562 120.200 -0.028 0.000 2.110 78 E HA -0.229 4.122 4.350 0.001 0.000 0.193 78 E C 2.247 178.828 176.600 -0.031 0.000 0.988 78 E CA 1.090 57.480 56.400 -0.015 0.000 0.804 78 E CB -0.057 29.648 29.700 0.008 0.000 0.745 78 E HN 0.396 nan 8.360 nan 0.000 0.458 79 K N 0.527 120.889 120.400 -0.063 0.000 2.148 79 K HA -0.039 4.281 4.320 0.001 0.000 0.204 79 K C 1.574 178.171 176.600 -0.004 0.000 1.050 79 K CA 0.619 56.821 56.287 -0.141 0.000 0.942 79 K CB -0.104 32.220 32.500 -0.293 0.000 0.724 79 K HN 0.172 nan 8.250 nan 0.000 0.446 80 N N 1.039 119.776 118.700 0.061 0.000 2.336 80 N HA -0.038 4.702 4.740 0.001 0.000 0.189 80 N C -0.597 174.952 175.510 0.066 0.000 1.113 80 N CA 0.159 53.278 53.050 0.115 0.000 0.858 80 N CB 0.496 39.052 38.487 0.114 0.000 0.970 80 N HN 0.189 nan 8.380 nan 0.000 0.471 81 E N 0.403 120.624 120.200 0.036 0.000 2.360 81 E HA -0.219 4.132 4.350 0.001 0.000 0.238 81 E C -0.524 176.088 176.600 0.020 0.000 1.186 81 E CA 0.022 56.437 56.400 0.024 0.000 0.719 81 E CB -1.577 28.141 29.700 0.030 0.000 1.236 81 E HN 0.197 nan 8.360 nan 0.000 0.386 82 L N 1.015 122.246 121.223 0.014 0.000 2.477 82 L HA 0.092 4.433 4.340 0.001 0.000 0.272 82 L C 1.102 177.974 176.870 0.003 0.000 1.157 82 L CA 0.889 55.732 54.840 0.004 0.000 0.889 82 L CB 0.549 42.606 42.059 -0.004 0.000 1.158 82 L HN 0.247 nan 8.230 nan 0.000 0.473 83 N N 2.193 120.896 118.700 0.005 0.000 2.426 83 N HA 0.079 4.819 4.740 0.001 0.000 0.205 83 N C -0.522 174.994 175.510 0.010 0.000 1.040 83 N CA 0.411 53.469 53.050 0.014 0.000 0.990 83 N CB 0.531 39.029 38.487 0.018 0.000 1.215 83 N HN 0.632 nan 8.380 nan 0.000 0.491 84 T N 0.093 114.645 114.554 -0.004 0.000 2.881 84 T HA 0.645 4.995 4.350 0.001 0.000 0.291 84 T C -0.341 174.329 174.700 -0.049 0.000 0.990 84 T CA -0.497 61.585 62.100 -0.029 0.000 0.976 84 T CB 1.679 70.547 68.868 0.001 0.000 0.970 84 T HN 0.577 nan 8.240 nan 0.000 0.438 85 G N 2.147 110.897 108.800 -0.084 0.000 2.552 85 G HA2 0.417 4.377 3.960 0.001 0.000 0.137 85 G HA3 0.417 4.377 3.960 0.001 0.000 0.137 85 G C -1.540 173.345 174.900 -0.026 0.000 1.135 85 G CA -0.617 44.443 45.100 -0.067 0.000 1.047 85 G HN 0.975 nan 8.290 nan 0.000 0.501 86 H N -0.972 118.089 119.070 -0.015 0.000 3.008 86 H HA 0.722 5.278 4.556 0.000 0.000 0.354 86 H C -1.631 173.716 175.328 0.032 0.000 1.252 86 H CA -0.972 55.077 56.048 0.002 0.000 1.117 86 H CB 1.647 31.415 29.762 0.009 0.000 1.857 86 H HN 0.539 nan 8.280 nan 0.000 0.547 87 I N 1.921 122.630 120.570 0.232 0.000 2.406 87 I HA 0.200 4.370 4.170 0.001 0.000 0.290 87 I C -1.232 175.077 176.117 0.320 0.000 0.999 87 I CA -0.929 60.505 61.300 0.223 0.000 1.124 87 I CB 1.659 39.811 38.000 0.254 0.000 1.289 87 I HN 0.458 nan 8.210 nan 0.000 0.441 88 Y N 8.520 128.850 120.300 0.050 0.000 2.352 88 Y HA 0.673 5.224 4.550 0.003 0.000 0.339 88 Y C -1.248 174.733 175.900 0.134 0.000 0.992 88 Y CA -1.060 57.004 58.100 -0.060 0.000 1.100 88 Y CB 1.115 39.353 38.460 -0.369 0.000 1.192 88 Y HN 0.414 nan 8.280 nan 0.000 0.458 89 F N 3.508 123.063 119.950 -0.658 0.000 2.591 89 F HA 0.692 5.219 4.527 0.001 0.000 0.309 89 F C -1.541 174.041 175.800 -0.364 0.000 1.098 89 F CA -1.062 56.748 58.000 -0.315 0.000 0.937 89 F CB 1.436 40.495 39.000 0.097 0.000 1.250 89 F HN 0.561 nan 8.300 nan 0.000 0.447 90 Q N 1.467 121.307 119.800 0.066 0.000 2.501 90 Q HA 0.856 5.196 4.340 0.001 0.000 0.288 90 Q C -2.364 173.760 176.000 0.207 0.000 1.051 90 Q CA -1.344 54.518 55.803 0.099 0.000 0.788 90 Q CB 2.984 31.805 28.738 0.138 0.000 1.469 90 Q HN 0.915 nan 8.270 nan 0.000 0.416 91 V N 1.287 121.289 119.914 0.146 0.000 2.668 91 V HA 0.658 4.779 4.120 0.001 0.000 0.304 91 V C -0.901 175.237 176.094 0.074 0.000 1.071 91 V CA 0.273 62.639 62.300 0.110 0.000 0.894 91 V CB 2.096 33.952 31.823 0.054 0.000 1.008 91 V HN 1.066 nan 8.190 nan 0.000 0.425 92 T N 2.834 117.433 114.554 0.076 0.000 2.937 92 T HA 0.446 4.796 4.350 0.001 0.000 0.283 92 T C 0.926 175.633 174.700 0.012 0.000 1.012 92 T CA -0.371 61.766 62.100 0.061 0.000 0.997 92 T CB 1.550 70.476 68.868 0.097 0.000 1.136 92 T HN 0.693 nan 8.240 nan 0.000 0.551 93 R N -0.086 120.407 120.500 -0.013 0.000 2.237 93 R HA 0.292 4.633 4.340 0.001 0.000 0.219 93 R C 1.077 177.354 176.300 -0.037 0.000 1.080 93 R CA 1.142 57.198 56.100 -0.074 0.000 0.995 93 R CB -0.781 29.434 30.300 -0.142 0.000 0.875 93 R HN 1.101 nan 8.270 nan 0.000 0.462 94 G N -1.400 107.410 108.800 0.017 0.000 2.408 94 G HA2 -0.163 3.798 3.960 0.001 0.000 0.682 94 G HA3 -0.163 3.798 3.960 0.001 0.000 0.682 94 G C -1.067 173.868 174.900 0.058 0.000 1.303 94 G CA -0.642 44.477 45.100 0.031 0.000 0.966 94 G HN 0.073 nan 8.290 nan 0.000 0.560 95 T N 1.055 115.642 114.554 0.056 0.000 2.767 95 T HA 0.791 5.142 4.350 0.001 0.000 0.284 95 T C 0.284 175.019 174.700 0.059 0.000 0.973 95 T CA 0.535 62.676 62.100 0.068 0.000 0.996 95 T CB 1.036 69.942 68.868 0.063 0.000 0.927 95 T HN 1.893 nan 8.240 nan 0.000 0.456 96 S N 2.768 118.513 115.700 0.076 0.000 2.578 96 S HA 0.555 5.025 4.470 0.001 0.000 0.272 96 S C -3.471 171.181 174.600 0.086 0.000 1.145 96 S CA -1.572 56.669 58.200 0.068 0.000 0.835 96 S CB 0.673 63.908 63.200 0.059 0.000 1.104 96 S HN 0.304 nan 8.310 nan 0.000 0.458 97 P HA 0.116 nan 4.420 nan 0.000 0.260 97 P C -0.312 177.055 177.300 0.111 0.000 1.172 97 P CA 0.055 63.203 63.100 0.079 0.000 0.760 97 P CB 0.216 31.954 31.700 0.063 0.000 0.773 98 R N 3.011 123.586 120.500 0.126 0.000 2.486 98 R HA 0.307 4.647 4.340 0.001 0.000 0.303 98 R C -0.685 175.738 176.300 0.205 0.000 0.958 98 R CA 0.465 56.680 56.100 0.192 0.000 1.077 98 R CB -0.396 29.970 30.300 0.109 0.000 0.921 98 R HN 0.558 nan 8.270 nan 0.000 0.406 99 A N 3.824 126.799 122.820 0.258 0.000 2.565 99 A HA 0.232 4.552 4.320 0.001 0.000 0.298 99 A C -0.696 176.912 177.584 0.040 0.000 1.062 99 A CA -0.820 51.333 52.037 0.193 0.000 0.723 99 A CB 0.931 20.004 19.000 0.122 0.000 1.282 99 A HN 0.923 nan 8.150 nan 0.000 0.400 100 H N 1.157 120.218 119.070 -0.016 0.000 2.319 100 H HA -0.127 4.430 4.556 0.001 0.000 0.299 100 H C 1.755 176.925 175.328 -0.263 0.000 1.092 100 H CA 2.363 58.253 56.048 -0.264 0.000 1.302 100 H CB 0.120 29.847 29.762 -0.059 0.000 1.373 100 H HN 0.764 nan 8.280 nan 0.000 0.497 101 Q N 1.088 120.894 119.800 0.010 0.000 2.535 101 Q HA -0.059 4.281 4.340 0.001 0.000 0.228 101 Q C -0.342 175.722 176.000 0.108 0.000 1.062 101 Q CA -0.206 55.587 55.803 -0.016 0.000 0.967 101 Q CB 0.188 28.903 28.738 -0.039 0.000 1.273 101 Q HN 0.151 nan 8.270 nan 0.000 0.554 102 F N 0.944 120.853 119.950 -0.068 0.000 2.563 102 F HA 0.180 4.707 4.527 0.001 0.000 0.363 102 F C -1.566 174.214 175.800 -0.034 0.000 1.123 102 F CA -2.167 55.799 58.000 -0.056 0.000 1.307 102 F CB -1.021 37.960 39.000 -0.032 0.000 1.115 102 F HN 0.372 nan 8.300 nan 0.000 0.592 103 P HA 0.013 nan 4.420 nan 0.000 0.263 103 P C 0.673 178.026 177.300 0.087 0.000 1.195 103 P CA 0.323 63.473 63.100 0.083 0.000 0.762 103 P CB 0.400 32.126 31.700 0.044 0.000 0.799 104 E N 1.796 122.039 120.200 0.071 0.000 2.108 104 E HA -0.202 4.149 4.350 0.001 0.000 0.203 104 E C 0.226 176.856 176.600 0.051 0.000 1.022 104 E CA 1.184 57.620 56.400 0.059 0.000 0.823 104 E CB -0.096 29.630 29.700 0.043 0.000 0.744 104 E HN 0.535 nan 8.360 nan 0.000 0.456 105 N N 1.208 119.933 118.700 0.041 0.000 2.444 105 N HA 0.096 4.836 4.740 0.001 0.000 0.262 105 N C -1.147 174.378 175.510 0.026 0.000 0.974 105 N CA -0.056 53.012 53.050 0.031 0.000 0.933 105 N CB 1.730 40.232 38.487 0.025 0.000 1.137 105 N HN -0.102 nan 8.380 nan 0.000 0.498 106 T N 1.317 115.884 114.554 0.022 0.000 2.609 106 T HA 0.005 4.355 4.350 0.001 0.000 0.257 106 T C 1.069 175.768 174.700 -0.001 0.000 1.032 106 T CA 0.043 62.147 62.100 0.006 0.000 1.244 106 T CB -0.519 68.352 68.868 0.005 0.000 1.003 106 T HN 0.313 nan 8.240 nan 0.000 0.507 107 V N 1.185 121.094 119.914 -0.009 0.000 3.134 107 V HA 0.633 4.754 4.120 0.001 0.000 0.313 107 V C 0.196 176.279 176.094 -0.019 0.000 1.069 107 V CA -1.351 60.945 62.300 -0.008 0.000 1.048 107 V CB 1.248 33.072 31.823 0.000 0.000 1.119 107 V HN 0.530 nan 8.190 nan 0.000 0.461 108 K N 2.935 123.326 120.400 -0.015 0.000 2.258 108 K HA 0.513 4.833 4.320 0.001 0.000 0.284 108 K C -2.614 173.975 176.600 -0.019 0.000 1.051 108 K CA -1.868 54.408 56.287 -0.019 0.000 0.923 108 K CB 0.766 33.256 32.500 -0.017 0.000 1.046 108 K HN 0.625 nan 8.250 nan 0.000 0.474 109 P HA -0.009 nan 4.420 nan 0.000 0.268 109 P C -1.051 176.254 177.300 0.007 0.000 1.204 109 P CA -0.366 62.719 63.100 -0.026 0.000 0.768 109 P CB 0.752 32.414 31.700 -0.063 0.000 0.842 110 V N 5.385 125.327 119.914 0.048 0.000 2.465 110 V HA 0.279 4.400 4.120 0.001 0.000 0.279 110 V C 0.532 176.714 176.094 0.146 0.000 1.045 110 V CA -0.107 62.256 62.300 0.104 0.000 0.938 110 V CB 0.620 32.531 31.823 0.147 0.000 0.986 110 V HN 0.393 nan 8.190 nan 0.000 0.467 111 I N 5.755 126.440 120.570 0.191 0.000 2.433 111 I HA 0.512 4.683 4.170 0.001 0.000 0.292 111 I C -0.787 175.524 176.117 0.323 0.000 1.001 111 I CA -0.445 60.995 61.300 0.233 0.000 1.119 111 I CB 1.863 39.968 38.000 0.175 0.000 1.289 111 I HN 0.323 nan 8.210 nan 0.000 0.438 112 I N 4.443 125.208 120.570 0.324 0.000 2.533 112 I HA 0.606 4.776 4.170 0.001 0.000 0.290 112 I C 0.011 176.362 176.117 0.391 0.000 1.056 112 I CA -0.316 61.191 61.300 0.344 0.000 1.057 112 I CB 1.880 40.072 38.000 0.320 0.000 1.240 112 I HN 0.675 nan 8.210 nan 0.000 0.423 113 G N 6.308 115.342 108.800 0.390 0.000 2.741 113 G HA2 0.660 4.621 3.960 0.001 0.000 0.293 113 G HA3 0.660 4.621 3.960 0.001 0.000 0.293 113 G C -1.775 173.378 174.900 0.421 0.000 1.457 113 G CA -0.340 44.996 45.100 0.393 0.000 1.098 113 G HN 0.530 nan 8.290 nan 0.000 0.536 114 Y N -0.625 119.841 120.300 0.277 0.000 2.677 114 Y HA 0.870 5.420 4.550 0.000 0.000 0.334 114 Y C 0.032 176.043 175.900 0.184 0.000 1.154 114 Y CA -1.089 57.126 58.100 0.191 0.000 1.070 114 Y CB 1.209 39.753 38.460 0.140 0.000 1.294 114 Y HN 0.721 nan 8.280 nan 0.000 0.475 115 T N -0.807 113.880 114.554 0.221 0.000 2.940 115 T HA 0.716 5.066 4.350 0.001 0.000 0.288 115 T C -1.266 173.436 174.700 0.003 0.000 1.045 115 T CA -0.993 61.134 62.100 0.045 0.000 1.018 115 T CB 2.243 71.137 68.868 0.044 0.000 1.151 115 T HN 0.891 nan 8.240 nan 0.000 0.529 116 K N 0.587 120.865 120.400 -0.203 0.000 2.571 116 K HA 0.201 4.522 4.320 0.001 0.000 0.252 116 K C -1.263 175.200 176.600 -0.227 0.000 0.956 116 K CA -0.488 55.666 56.287 -0.223 0.000 0.822 116 K CB 1.874 34.172 32.500 -0.337 0.000 1.286 116 K HN 0.646 nan 8.250 nan 0.000 0.439 117 E N 2.391 122.536 120.200 -0.092 0.000 2.290 117 E HA 0.112 4.463 4.350 0.001 0.000 0.277 117 E C -0.923 175.658 176.600 -0.032 0.000 1.035 117 E CA 0.132 56.501 56.400 -0.053 0.000 0.873 117 E CB 1.016 30.706 29.700 -0.017 0.000 1.029 117 E HN 0.474 nan 8.360 nan 0.000 0.419 118 N N 3.546 122.238 118.700 -0.013 0.000 2.648 118 N HA 0.190 4.931 4.740 0.001 0.000 0.272 118 N C -2.884 172.647 175.510 0.035 0.000 1.118 118 N CA -1.102 51.971 53.050 0.039 0.000 0.973 118 N CB 1.714 40.267 38.487 0.109 0.000 1.565 118 N HN 0.076 nan 8.380 nan 0.000 0.542 119 P HA 0.202 nan 4.420 nan 0.000 0.274 119 P C -0.616 176.714 177.300 0.048 0.000 1.260 119 P CA -0.238 62.883 63.100 0.036 0.000 0.793 119 P CB 1.074 32.795 31.700 0.036 0.000 1.048 120 R N 0.816 121.352 120.500 0.060 0.000 2.641 120 R HA 0.193 4.534 4.340 0.001 0.000 0.269 120 R C -1.481 174.855 176.300 0.060 0.000 1.074 120 R CA -1.291 54.859 56.100 0.082 0.000 1.133 120 R CB -0.442 29.936 30.300 0.130 0.000 1.029 120 R HN 0.430 nan 8.270 nan 0.000 0.488 121 P HA 0.034 nan 4.420 nan 0.000 0.225 121 P C 0.462 177.754 177.300 -0.014 0.000 1.768 121 P CA 0.172 63.281 63.100 0.015 0.000 0.943 121 P CB -0.007 31.697 31.700 0.007 0.000 1.936 122 L N 0.016 121.240 121.223 0.001 0.000 2.013 122 L HA -0.217 4.123 4.340 0.001 0.000 0.212 122 L C 2.631 179.483 176.870 -0.031 0.000 1.073 122 L CA 1.843 56.678 54.840 -0.009 0.000 0.753 122 L CB -0.869 41.193 42.059 0.005 0.000 0.890 122 L HN 0.230 nan 8.230 nan 0.000 0.432 123 E N 0.619 120.798 120.200 -0.035 0.000 2.077 123 E HA -0.235 4.116 4.350 0.001 0.000 0.193 123 E C 1.875 178.429 176.600 -0.077 0.000 0.989 123 E CA 1.608 57.980 56.400 -0.047 0.000 0.800 123 E CB -0.002 29.674 29.700 -0.041 0.000 0.746 123 E HN 0.559 nan 8.360 nan 0.000 0.452 124 N N -0.115 118.517 118.700 -0.114 0.000 2.188 124 N HA -0.106 4.634 4.740 0.001 0.000 0.184 124 N C 1.960 177.391 175.510 -0.133 0.000 1.018 124 N CA 0.763 53.707 53.050 -0.177 0.000 0.858 124 N CB 0.002 38.297 38.487 -0.320 0.000 0.989 124 N HN 0.149 nan 8.380 nan 0.000 0.426 125 L N 0.545 121.708 121.223 -0.101 0.000 2.131 125 L HA -0.151 4.190 4.340 0.001 0.000 0.210 125 L C 2.465 179.289 176.870 -0.075 0.000 1.092 125 L CA 1.002 55.790 54.840 -0.088 0.000 0.759 125 L CB -0.279 41.740 42.059 -0.066 0.000 0.903 125 L HN 0.241 nan 8.230 nan 0.000 0.435 126 E N 0.731 120.894 120.200 -0.062 0.000 2.042 126 E HA -0.175 4.175 4.350 0.001 0.000 0.189 126 E C 2.157 178.729 176.600 -0.047 0.000 0.974 126 E CA 1.248 57.618 56.400 -0.050 0.000 0.806 126 E CB 0.007 29.683 29.700 -0.039 0.000 0.769 126 E HN 0.152 nan 8.360 nan 0.000 0.451 127 K N -0.392 119.977 120.400 -0.052 0.000 2.262 127 K HA 0.158 4.479 4.320 0.001 0.000 0.200 127 K C 0.200 176.773 176.600 -0.044 0.000 1.049 127 K CA 0.769 57.029 56.287 -0.045 0.000 0.979 127 K CB 0.084 32.557 32.500 -0.045 0.000 0.773 127 K HN 0.296 nan 8.250 nan 0.000 0.474 128 G N 0.548 109.311 108.800 -0.061 0.000 2.746 128 G HA2 -0.183 3.778 3.960 0.001 0.000 0.685 128 G HA3 -0.183 3.778 3.960 0.001 0.000 0.685 128 G C -0.635 174.225 174.900 -0.067 0.000 1.350 128 G CA -0.408 44.662 45.100 -0.049 0.000 0.837 128 G HN 0.449 nan 8.290 nan 0.000 0.564 129 V N -3.366 116.521 119.914 -0.045 0.000 3.167 129 V HA 0.938 5.059 4.120 0.001 0.000 0.310 129 V C -0.039 176.065 176.094 0.016 0.000 1.207 129 V CA -1.282 60.997 62.300 -0.034 0.000 1.059 129 V CB 1.959 33.735 31.823 -0.079 0.000 1.079 129 V HN 1.015 nan 8.190 nan 0.000 0.446 130 K N 1.110 121.527 120.400 0.029 0.000 2.130 130 K HA 0.858 5.178 4.320 0.001 0.000 0.268 130 K C -0.265 176.355 176.600 0.034 0.000 0.983 130 K CA -0.030 56.268 56.287 0.018 0.000 0.893 130 K CB 1.859 34.363 32.500 0.007 0.000 1.066 130 K HN 1.142 nan 8.250 nan 0.000 0.450 131 A N 1.198 124.005 122.820 -0.021 0.000 2.437 131 A HA 0.739 5.060 4.320 0.001 0.000 0.292 131 A C -0.923 176.575 177.584 -0.142 0.000 1.173 131 A CA -0.608 51.398 52.037 -0.052 0.000 0.785 131 A CB 2.126 21.084 19.000 -0.070 0.000 1.351 131 A HN 0.555 nan 8.150 nan 0.000 0.431 132 T N -0.439 114.019 114.554 -0.160 0.000 2.933 132 T HA 0.597 4.948 4.350 0.001 0.000 0.305 132 T C -1.618 172.992 174.700 -0.151 0.000 1.092 132 T CA -0.338 61.660 62.100 -0.169 0.000 1.008 132 T CB 0.260 69.110 68.868 -0.030 0.000 1.102 132 T HN 0.363 nan 8.240 nan 0.000 0.469 133 F N 3.065 123.055 119.950 0.067 0.000 2.412 133 F HA 0.619 5.147 4.527 0.002 0.000 0.348 133 F C 0.346 176.232 175.800 0.144 0.000 1.102 133 F CA -0.427 57.644 58.000 0.118 0.000 1.196 133 F CB 1.222 40.257 39.000 0.058 0.000 1.144 133 F HN 0.220 nan 8.300 nan 0.000 0.541 134 V N 2.337 122.470 119.914 0.364 0.000 2.668 134 V HA 0.208 4.328 4.120 0.001 0.000 0.304 134 V C -0.488 175.543 176.094 -0.105 0.000 1.071 134 V CA -1.190 61.190 62.300 0.133 0.000 0.894 134 V CB 1.857 33.720 31.823 0.067 0.000 1.008 134 V HN 0.616 nan 8.190 nan 0.000 0.425 135 E N 3.145 123.192 120.200 -0.255 0.000 2.480 135 E HA -0.027 4.324 4.350 0.001 0.000 0.258 135 E C -0.212 176.224 176.600 -0.272 0.000 0.984 135 E CA 0.286 56.389 56.400 -0.495 0.000 0.930 135 E CB 0.518 30.063 29.700 -0.258 0.000 0.936 135 E HN 0.636 nan 8.360 nan 0.000 0.466 136 D N 4.610 124.841 120.400 -0.282 0.000 2.352 136 D HA 0.039 4.679 4.640 0.001 0.000 0.245 136 D C 0.474 176.722 176.300 -0.087 0.000 1.224 136 D CA -0.156 53.764 54.000 -0.134 0.000 0.879 136 D CB 0.134 40.865 40.800 -0.116 0.000 1.057 136 D HN 0.583 nan 8.370 nan 0.000 0.491 137 I N 0.536 121.077 120.570 -0.048 0.000 3.927 137 I HA 0.306 4.477 4.170 0.001 0.000 0.332 137 I C 0.589 176.721 176.117 0.024 0.000 1.485 137 I CA -0.733 60.556 61.300 -0.018 0.000 1.131 137 I CB 0.170 38.157 38.000 -0.022 0.000 1.092 137 I HN -0.095 nan 8.210 nan 0.000 0.410 138 R N 1.828 122.356 120.500 0.048 0.000 2.738 138 R HA 0.184 4.524 4.340 0.001 0.000 0.275 138 R C 0.034 176.465 176.300 0.219 0.000 1.121 138 R CA -0.560 55.618 56.100 0.129 0.000 1.207 138 R CB 0.276 30.669 30.300 0.155 0.000 1.141 138 R HN 0.442 nan 8.270 nan 0.000 0.571 139 W N 1.082 122.376 121.300 -0.010 0.000 1.924 139 W HA 0.079 4.740 4.660 0.001 0.000 0.363 139 W C -0.079 176.434 176.519 -0.010 0.000 1.435 139 W CA -0.682 56.661 57.345 -0.004 0.000 1.497 139 W CB -0.344 29.122 29.460 0.010 0.000 1.263 139 W HN 0.417 nan 8.180 nan 0.000 0.667 140 L N 1.917 123.040 121.223 -0.167 0.000 2.653 140 L HA 0.214 4.555 4.340 0.001 0.000 0.232 140 L C 1.070 177.564 176.870 -0.628 0.000 1.169 140 L CA 0.127 54.767 54.840 -0.334 0.000 0.951 140 L CB -0.566 41.388 42.059 -0.174 0.000 1.181 140 L HN 0.213 nan 8.230 nan 0.000 0.460 141 R N -0.669 119.041 120.500 -1.318 0.000 2.886 141 R HA 0.218 4.559 4.340 0.001 0.000 0.306 141 R C 0.452 176.329 176.300 -0.706 0.000 1.300 141 R CA -0.166 55.257 56.100 -1.128 0.000 1.441 141 R CB 0.013 29.426 30.300 -1.478 0.000 1.328 141 R HN 0.149 nan 8.270 nan 0.000 0.629 142 C N 0.883 119.966 119.300 -0.363 0.000 2.511 142 C HA -0.048 4.413 4.460 0.001 0.000 0.277 142 C C 1.902 176.873 174.990 -0.032 0.000 1.451 142 C CA 0.434 59.420 59.018 -0.054 0.000 1.735 142 C CB -0.651 27.068 27.740 -0.035 0.000 1.704 142 C HN 0.574 nan 8.230 nan 0.000 0.571 143 D N 0.768 121.114 120.400 -0.090 0.000 2.317 143 D HA -0.023 4.618 4.640 0.001 0.000 0.211 143 D C 0.571 176.861 176.300 -0.016 0.000 0.966 143 D CA 0.586 54.553 54.000 -0.054 0.000 0.876 143 D CB -0.033 40.724 40.800 -0.072 0.000 0.927 143 D HN 0.417 nan 8.370 nan 0.000 0.519 144 I N 1.013 121.597 120.570 0.022 0.000 2.331 144 I HA 0.115 4.286 4.170 0.001 0.000 0.292 144 I C 0.677 176.873 176.117 0.130 0.000 0.998 144 I CA -0.674 60.680 61.300 0.089 0.000 1.267 144 I CB 1.511 39.623 38.000 0.187 0.000 1.386 144 I HN -0.292 nan 8.210 nan 0.000 0.476 145 K N 6.025 126.445 120.400 0.033 0.000 2.307 145 K HA 0.144 4.464 4.320 0.001 0.000 0.240 145 K C 0.228 176.860 176.600 0.052 0.000 1.214 145 K CA -0.215 56.043 56.287 -0.048 0.000 1.149 145 K CB 0.186 32.512 32.500 -0.289 0.000 1.668 145 K HN 0.777 nan 8.250 nan 0.000 0.314 146 S N 1.239 117.067 115.700 0.213 0.000 2.707 146 S HA 0.231 4.701 4.470 0.001 0.000 0.276 146 S C 1.082 175.852 174.600 0.283 0.000 1.179 146 S CA -0.843 57.495 58.200 0.231 0.000 0.992 146 S CB 0.861 64.168 63.200 0.178 0.000 1.030 146 S HN 0.492 nan 8.310 nan 0.000 0.554 147 L N 0.479 121.806 121.223 0.173 0.000 2.552 147 L HA 0.131 4.471 4.340 0.001 0.000 0.227 147 L C 0.854 177.715 176.870 -0.015 0.000 1.146 147 L CA 0.249 55.138 54.840 0.080 0.000 0.858 147 L CB -0.721 41.379 42.059 0.068 0.000 0.969 147 L HN 0.670 nan 8.230 nan 0.000 0.451 148 N N 1.417 120.071 118.700 -0.077 0.000 2.549 148 N HA 0.110 4.851 4.740 0.001 0.000 0.267 148 N C 0.264 175.698 175.510 -0.127 0.000 1.182 148 N CA -0.013 52.923 53.050 -0.190 0.000 1.019 148 N CB 0.483 38.694 38.487 -0.460 0.000 1.380 148 N HN 0.318 nan 8.380 nan 0.000 0.505 149 L N 2.177 123.353 121.223 -0.078 0.000 3.014 149 L HA 0.104 4.444 4.340 0.001 0.000 0.263 149 L C 1.561 178.397 176.870 -0.057 0.000 1.207 149 L CA -0.125 54.690 54.840 -0.042 0.000 1.017 149 L CB 0.277 42.317 42.059 -0.032 0.000 1.360 149 L HN 0.390 nan 8.230 nan 0.000 0.560 150 L N 0.869 122.046 121.223 -0.076 0.000 2.079 150 L HA -0.047 4.294 4.340 0.001 0.000 0.210 150 L C 2.257 179.096 176.870 -0.052 0.000 1.081 150 L CA 2.218 57.016 54.840 -0.069 0.000 0.752 150 L CB -0.776 41.237 42.059 -0.077 0.000 0.896 150 L HN 0.237 nan 8.230 nan 0.000 0.433 151 G N -1.211 107.565 108.800 -0.040 0.000 2.421 151 G HA2 -0.262 3.699 3.960 0.001 0.000 0.216 151 G HA3 -0.262 3.699 3.960 0.001 0.000 0.216 151 G C 1.598 176.484 174.900 -0.023 0.000 1.171 151 G CA 0.803 45.890 45.100 -0.023 0.000 0.775 151 G HN 0.606 nan 8.290 nan 0.000 0.543 152 A N -0.100 122.710 122.820 -0.017 0.000 1.972 152 A HA 0.140 4.461 4.320 0.001 0.000 0.219 152 A C 2.586 180.140 177.584 -0.050 0.000 1.169 152 A CA 1.667 53.691 52.037 -0.021 0.000 0.635 152 A CB -0.469 18.532 19.000 0.001 0.000 0.810 152 A HN 0.251 nan 8.150 nan 0.000 0.446 153 V N 0.179 120.057 119.914 -0.060 0.000 2.237 153 V HA -0.266 3.854 4.120 0.001 0.000 0.245 153 V C 2.569 178.615 176.094 -0.080 0.000 1.046 153 V CA 2.074 64.324 62.300 -0.082 0.000 1.007 153 V CB -0.756 31.019 31.823 -0.079 0.000 0.638 153 V HN 0.601 nan 8.190 nan 0.000 0.445 154 L N -0.020 121.168 121.223 -0.060 0.000 2.079 154 L HA -0.197 4.144 4.340 0.001 0.000 0.210 154 L C 2.681 179.526 176.870 -0.043 0.000 1.081 154 L CA 1.617 56.428 54.840 -0.048 0.000 0.752 154 L CB -0.826 41.210 42.059 -0.037 0.000 0.896 154 L HN 0.391 nan 8.230 nan 0.000 0.433 155 A N 0.156 122.952 122.820 -0.040 0.000 1.873 155 A HA -0.232 4.088 4.320 0.001 0.000 0.215 155 A C 2.322 179.882 177.584 -0.039 0.000 1.186 155 A CA 1.870 53.890 52.037 -0.028 0.000 0.616 155 A CB -0.377 18.611 19.000 -0.020 0.000 0.823 155 A HN 0.225 nan 8.150 nan 0.000 0.442 156 K N -0.276 120.077 120.400 -0.079 0.000 2.057 156 K HA -0.212 4.109 4.320 0.001 0.000 0.207 156 K C 2.219 178.718 176.600 -0.168 0.000 1.049 156 K CA 1.982 58.186 56.287 -0.139 0.000 0.931 156 K CB -0.321 32.047 32.500 -0.221 0.000 0.714 156 K HN 0.407 nan 8.250 nan 0.000 0.440 157 Q N 1.067 120.780 119.800 -0.146 0.000 2.096 157 Q HA -0.197 4.143 4.340 0.001 0.000 0.204 157 Q C 1.918 177.912 176.000 -0.011 0.000 0.982 157 Q CA 2.254 57.997 55.803 -0.100 0.000 0.850 157 Q CB -0.279 28.414 28.738 -0.075 0.000 0.901 157 Q HN 0.548 nan 8.270 nan 0.000 0.422 158 E N -0.942 119.255 120.200 -0.005 0.000 2.051 158 E HA -0.218 4.133 4.350 0.001 0.000 0.192 158 E C 1.789 178.420 176.600 0.050 0.000 0.991 158 E CA 1.172 57.585 56.400 0.022 0.000 0.799 158 E CB -0.319 29.391 29.700 0.017 0.000 0.748 158 E HN 0.458 nan 8.360 nan 0.000 0.449 159 A N 0.734 123.591 122.820 0.061 0.000 1.883 159 A HA -0.233 4.088 4.320 0.001 0.000 0.217 159 A C 1.966 179.640 177.584 0.149 0.000 1.186 159 A CA 1.786 53.878 52.037 0.092 0.000 0.624 159 A CB -1.027 18.030 19.000 0.096 0.000 0.822 159 A HN 0.460 nan 8.150 nan 0.000 0.444 160 H N -0.847 118.213 119.070 -0.016 0.000 2.389 160 H HA -0.081 4.474 4.556 -0.001 0.000 0.299 160 H C 1.948 177.277 175.328 0.002 0.000 1.081 160 H CA 1.328 57.372 56.048 -0.006 0.000 1.345 160 H CB 0.108 29.861 29.762 -0.015 0.000 1.393 160 H HN 0.656 nan 8.280 nan 0.000 0.520 161 E N 0.781 121.057 120.200 0.126 0.000 2.268 161 E HA -0.102 4.248 4.350 0.001 0.000 0.195 161 E C 1.367 177.994 176.600 0.044 0.000 0.995 161 E CA 0.662 57.102 56.400 0.067 0.000 0.836 161 E CB 0.154 29.883 29.700 0.047 0.000 0.763 161 E HN 0.381 nan 8.360 nan 0.000 0.491 162 K N -0.557 119.869 120.400 0.045 0.000 2.387 162 K HA 0.117 4.438 4.320 0.001 0.000 0.198 162 K C 0.705 177.315 176.600 0.016 0.000 1.022 162 K CA 0.382 56.686 56.287 0.028 0.000 1.128 162 K CB 1.021 33.538 32.500 0.029 0.000 0.853 162 K HN 0.176 nan 8.250 nan 0.000 0.523 163 G N 1.378 110.183 108.800 0.008 0.000 2.153 163 G HA2 -0.283 3.678 3.960 0.001 0.000 0.252 163 G HA3 -0.283 3.678 3.960 0.001 0.000 0.252 163 G C 0.149 175.040 174.900 -0.016 0.000 0.994 163 G CA -0.013 45.077 45.100 -0.017 0.000 0.698 163 G HN 0.354 nan 8.290 nan 0.000 0.521 164 C N -0.961 118.339 119.300 0.001 0.000 2.370 164 C HA 0.557 5.017 4.460 0.001 0.000 0.354 164 C C 1.572 176.592 174.990 0.049 0.000 1.218 164 C CA -0.086 58.951 59.018 0.031 0.000 2.154 164 C CB 0.858 28.617 27.740 0.032 0.000 2.391 164 C HN 0.423 nan 8.230 nan 0.000 0.540 165 Y N 1.081 121.360 120.300 -0.035 0.000 2.337 165 Y HA 0.091 4.641 4.550 -0.000 0.000 0.293 165 Y C 0.976 176.924 175.900 0.080 0.000 1.123 165 Y CA 1.649 59.740 58.100 -0.014 0.000 1.201 165 Y CB 0.136 38.593 38.460 -0.005 0.000 1.011 165 Y HN 0.786 nan 8.280 nan 0.000 0.545 166 E N -0.011 120.219 120.200 0.050 0.000 2.390 166 E HA 0.612 4.962 4.350 0.001 0.000 0.277 166 E C -1.688 174.923 176.600 0.018 0.000 0.939 166 E CA -0.704 55.686 56.400 -0.017 0.000 0.769 166 E CB 1.695 31.417 29.700 0.036 0.000 1.251 166 E HN 0.137 nan 8.360 nan 0.000 0.450 167 A N 4.339 127.164 122.820 0.009 0.000 2.249 167 A HA 0.588 4.909 4.320 0.001 0.000 0.314 167 A C -0.464 177.147 177.584 0.045 0.000 1.290 167 A CA -0.586 51.465 52.037 0.023 0.000 0.893 167 A CB 0.036 19.048 19.000 0.021 0.000 1.165 167 A HN 0.597 nan 8.150 nan 0.000 0.530 168 I N 4.297 124.906 120.570 0.065 0.000 2.301 168 I HA 0.147 4.318 4.170 0.001 0.000 0.292 168 I C -0.277 175.991 176.117 0.251 0.000 1.046 168 I CA -0.039 61.345 61.300 0.140 0.000 1.282 168 I CB 0.635 38.712 38.000 0.130 0.000 1.409 168 I HN 0.524 nan 8.210 nan 0.000 0.484 169 L N 7.222 128.529 121.223 0.140 0.000 2.395 169 L HA 0.378 4.718 4.340 0.001 0.000 0.269 169 L C -0.270 176.666 176.870 0.111 0.000 1.133 169 L CA -0.477 54.411 54.840 0.080 0.000 0.812 169 L CB 0.466 42.519 42.059 -0.009 0.000 1.125 169 L HN 0.661 nan 8.230 nan 0.000 0.452 170 H N -0.131 118.936 119.070 -0.005 0.000 2.954 170 H HA 0.504 5.061 4.556 0.001 0.000 0.361 170 H C -1.228 174.067 175.328 -0.055 0.000 1.122 170 H CA -1.117 54.897 56.048 -0.058 0.000 1.217 170 H CB 1.107 30.808 29.762 -0.103 0.000 1.776 170 H HN 0.327 nan 8.280 nan 0.000 0.533 171 R N 3.143 123.644 120.500 0.002 0.000 2.233 171 R HA 0.208 4.548 4.340 0.001 0.000 0.334 171 R C -0.433 175.900 176.300 0.054 0.000 1.037 171 R CA -0.619 55.469 56.100 -0.019 0.000 0.920 171 R CB 0.192 30.476 30.300 -0.027 0.000 1.137 171 R HN 0.886 nan 8.270 nan 0.000 0.492 172 N N 2.676 121.426 118.700 0.082 0.000 2.738 172 N HA -0.278 4.463 4.740 0.001 0.000 0.249 172 N C 0.218 175.791 175.510 0.104 0.000 1.047 172 N CA 1.097 54.203 53.050 0.094 0.000 0.707 172 N CB -1.081 37.429 38.487 0.039 0.000 0.937 172 N HN 0.954 nan 8.380 nan 0.000 0.545 173 N N -2.890 115.931 118.700 0.202 0.000 2.980 173 N HA -0.184 4.557 4.740 0.001 0.000 0.219 173 N C -1.039 174.413 175.510 -0.096 0.000 0.883 173 N CA 1.552 54.553 53.050 -0.082 0.000 1.018 173 N CB -0.866 37.590 38.487 -0.052 0.000 1.041 173 N HN 0.386 nan 8.380 nan 0.000 0.592 174 T N 1.589 116.150 114.554 0.011 0.000 2.728 174 T HA 0.388 4.739 4.350 0.001 0.000 0.296 174 T C 0.386 175.071 174.700 -0.026 0.000 0.940 174 T CA -0.286 61.803 62.100 -0.019 0.000 1.013 174 T CB 1.964 70.838 68.868 0.009 0.000 0.912 174 T HN 0.016 nan 8.240 nan 0.000 0.484 175 V N 5.196 125.037 119.914 -0.122 0.000 2.529 175 V HA 0.109 4.229 4.120 0.001 0.000 0.292 175 V C 1.580 177.542 176.094 -0.221 0.000 1.028 175 V CA 0.563 62.769 62.300 -0.157 0.000 1.074 175 V CB 0.592 32.246 31.823 -0.281 0.000 0.958 175 V HN 1.161 nan 8.190 nan 0.000 0.481 176 T N 2.360 116.791 114.554 -0.206 0.000 3.480 176 T HA 0.332 4.683 4.350 0.001 0.000 0.229 176 T C 0.285 174.802 174.700 -0.305 0.000 0.944 176 T CA 0.287 62.142 62.100 -0.410 0.000 1.388 176 T CB 0.327 68.964 68.868 -0.385 0.000 1.180 176 T HN 0.757 nan 8.240 nan 0.000 0.414 177 E N -0.092 120.004 120.200 -0.173 0.000 2.456 177 E HA 0.606 4.957 4.350 0.001 0.000 0.278 177 E C -0.502 176.086 176.600 -0.019 0.000 1.034 177 E CA -1.424 54.919 56.400 -0.094 0.000 0.846 177 E CB 0.805 30.450 29.700 -0.090 0.000 1.460 177 E HN 0.495 nan 8.360 nan 0.000 0.463 178 G N -0.287 108.523 108.800 0.016 0.000 2.502 178 G HA2 0.291 4.251 3.960 0.001 0.000 0.305 178 G HA3 0.291 4.251 3.960 0.001 0.000 0.305 178 G C 0.810 175.723 174.900 0.022 0.000 1.190 178 G CA -0.091 45.031 45.100 0.036 0.000 0.933 178 G HN 0.577 nan 8.290 nan 0.000 0.503 179 S N -1.265 114.442 115.700 0.012 0.000 2.419 179 S HA -0.126 4.345 4.470 0.001 0.000 0.235 179 S C 1.394 176.001 174.600 0.013 0.000 1.019 179 S CA 1.600 59.800 58.200 0.001 0.000 0.982 179 S CB -0.190 62.996 63.200 -0.023 0.000 0.789 179 S HN 1.433 nan 8.310 nan 0.000 0.490 180 S N -0.380 115.331 115.700 0.018 0.000 2.801 180 S HA 0.552 5.022 4.470 0.001 0.000 0.236 180 S C -0.293 174.346 174.600 0.066 0.000 0.852 180 S CA -0.097 58.129 58.200 0.042 0.000 1.089 180 S CB -0.052 63.160 63.200 0.020 0.000 1.376 180 S HN 0.998 nan 8.310 nan 0.000 0.470 181 S N 0.372 116.116 115.700 0.073 0.000 2.636 181 S HA 0.594 5.064 4.470 0.001 0.000 0.266 181 S C -1.607 173.051 174.600 0.096 0.000 1.147 181 S CA -0.988 57.278 58.200 0.110 0.000 0.815 181 S CB 0.381 63.666 63.200 0.141 0.000 1.119 181 S HN 0.340 nan 8.310 nan 0.000 0.470 182 N N -0.562 118.221 118.700 0.138 0.000 2.466 182 N HA 0.701 5.442 4.740 0.001 0.000 0.294 182 N C -1.394 174.183 175.510 0.113 0.000 1.129 182 N CA -0.743 52.357 53.050 0.083 0.000 0.931 182 N CB 1.790 40.339 38.487 0.103 0.000 1.193 182 N HN 0.524 nan 8.380 nan 0.000 0.500 183 V N 2.189 122.087 119.914 -0.027 0.000 2.459 183 V HA 0.498 4.618 4.120 0.001 0.000 0.295 183 V C -0.944 175.080 176.094 -0.116 0.000 1.029 183 V CA -0.551 61.765 62.300 0.027 0.000 0.874 183 V CB 0.562 32.429 31.823 0.073 0.000 0.985 183 V HN 0.507 nan 8.190 nan 0.000 0.438 184 F N 1.798 121.620 119.950 -0.213 0.000 2.532 184 F HA 0.825 5.352 4.527 0.000 0.000 0.321 184 F C 0.686 176.327 175.800 -0.265 0.000 1.089 184 F CA -0.476 57.319 58.000 -0.343 0.000 0.926 184 F CB 2.372 40.693 39.000 -1.131 0.000 1.168 184 F HN 0.593 nan 8.300 nan 0.000 0.459 185 G N 2.597 111.426 108.800 0.048 0.000 2.524 185 G HA2 0.762 4.722 3.960 0.001 0.000 0.310 185 G HA3 0.762 4.722 3.960 0.001 0.000 0.310 185 G C -1.570 173.352 174.900 0.038 0.000 1.279 185 G CA -0.652 44.336 45.100 -0.186 0.000 0.974 185 G HN 0.550 nan 8.290 nan 0.000 0.484 186 I N 0.857 121.461 120.570 0.057 0.000 2.466 186 I HA 0.465 4.636 4.170 0.001 0.000 0.289 186 I C -0.662 175.511 176.117 0.094 0.000 1.026 186 I CA -0.914 60.459 61.300 0.122 0.000 1.078 186 I CB 2.583 40.680 38.000 0.161 0.000 1.249 186 I HN 0.305 nan 8.210 nan 0.000 0.429 187 K N 5.177 125.665 120.400 0.148 0.000 2.565 187 K HA 0.329 4.650 4.320 0.001 0.000 0.249 187 K C -0.943 175.710 176.600 0.089 0.000 0.958 187 K CA -0.292 56.059 56.287 0.108 0.000 0.806 187 K CB 0.872 33.411 32.500 0.064 0.000 1.194 187 K HN 0.500 nan 8.250 nan 0.000 0.434 188 D N 3.817 124.245 120.400 0.048 0.000 2.699 188 D HA -0.179 4.462 4.640 0.001 0.000 0.239 188 D C 0.556 176.811 176.300 -0.075 0.000 1.136 188 D CA 1.971 55.986 54.000 0.026 0.000 0.668 188 D CB -1.124 39.699 40.800 0.038 0.000 1.060 188 D HN 1.087 nan 8.370 nan 0.000 0.429 189 G N -0.731 107.939 108.800 -0.216 0.000 2.155 189 G HA2 -0.331 3.630 3.960 0.001 0.000 0.257 189 G HA3 -0.331 3.630 3.960 0.001 0.000 0.257 189 G C 0.384 174.832 174.900 -0.753 0.000 0.983 189 G CA 0.490 45.143 45.100 -0.744 0.000 0.676 189 G HN 0.571 nan 8.290 nan 0.000 0.528 190 I N 0.096 120.413 120.570 -0.422 0.000 2.441 190 I HA 0.510 4.681 4.170 0.001 0.000 0.295 190 I C -0.026 175.825 176.117 -0.444 0.000 0.994 190 I CA -1.189 59.839 61.300 -0.453 0.000 1.144 190 I CB 1.735 39.467 38.000 -0.447 0.000 1.314 190 I HN 0.022 nan 8.210 nan 0.000 0.445 191 L N 7.962 128.939 121.223 -0.410 0.000 2.257 191 L HA 0.410 4.750 4.340 0.001 0.000 0.290 191 L C -1.227 175.507 176.870 -0.226 0.000 1.044 191 L CA 0.120 54.865 54.840 -0.157 0.000 0.810 191 L CB 0.039 42.109 42.059 0.019 0.000 1.193 191 L HN 0.286 nan 8.230 nan 0.000 0.425 192 Y N 3.031 123.387 120.300 0.093 0.000 2.446 192 Y HA 0.769 5.319 4.550 0.001 0.000 0.338 192 Y C 0.528 176.547 175.900 0.198 0.000 1.055 192 Y CA -0.614 57.561 58.100 0.125 0.000 1.101 192 Y CB 2.272 40.788 38.460 0.092 0.000 1.221 192 Y HN 0.576 nan 8.280 nan 0.000 0.460 193 T N 0.904 115.619 114.554 0.268 0.000 2.977 193 T HA 0.093 4.443 4.350 0.001 0.000 0.345 193 T C -1.738 172.918 174.700 -0.073 0.000 1.562 193 T CA -0.741 61.336 62.100 -0.039 0.000 1.090 193 T CB 0.477 68.963 68.868 -0.637 0.000 1.383 193 T HN 0.771 nan 8.240 nan 0.000 0.484 194 H N 4.700 123.610 119.070 -0.267 0.000 3.001 194 H HA 0.179 4.736 4.556 0.001 0.000 0.334 194 H C -2.114 173.126 175.328 -0.146 0.000 1.034 194 H CA -0.360 55.557 56.048 -0.219 0.000 1.420 194 H CB 1.051 30.657 29.762 -0.260 0.000 1.405 194 H HN 0.359 nan 8.280 nan 0.000 0.593 195 P HA 0.021 nan 4.420 nan 0.000 0.269 195 P C -0.993 176.349 177.300 0.070 0.000 1.215 195 P CA -0.399 62.648 63.100 -0.089 0.000 0.780 195 P CB 0.496 32.091 31.700 -0.174 0.000 0.898 196 A N 2.452 125.289 122.820 0.028 0.000 3.004 196 A HA 0.216 4.537 4.320 0.001 0.000 0.286 196 A C 0.677 178.271 177.584 0.017 0.000 1.632 196 A CA -0.404 51.652 52.037 0.031 0.000 1.339 196 A CB -1.526 17.482 19.000 0.013 0.000 1.136 196 A HN 0.667 nan 8.150 nan 0.000 0.577 197 N N 0.467 119.189 118.700 0.038 0.000 2.992 197 N HA 0.117 4.858 4.740 0.001 0.000 0.338 197 N C 0.761 176.255 175.510 -0.026 0.000 1.376 197 N CA -0.348 52.705 53.050 0.005 0.000 0.778 197 N CB -0.110 38.385 38.487 0.014 0.000 1.232 197 N HN 0.223 nan 8.380 nan 0.000 0.581 198 N N -0.596 118.071 118.700 -0.055 0.000 2.573 198 N HA -0.093 4.648 4.740 0.001 0.000 0.187 198 N C 0.625 176.056 175.510 -0.132 0.000 1.107 198 N CA 0.774 53.755 53.050 -0.115 0.000 0.918 198 N CB -0.247 38.153 38.487 -0.145 0.000 0.966 198 N HN 0.431 nan 8.380 nan 0.000 0.448 199 M N 0.676 120.222 119.600 -0.090 0.000 2.558 199 M HA 0.267 4.747 4.480 0.001 0.000 0.255 199 M C 1.074 177.256 176.300 -0.196 0.000 1.113 199 M CA 0.364 55.577 55.300 -0.145 0.000 1.097 199 M CB -0.284 32.225 32.600 -0.151 0.000 1.426 199 M HN 0.254 nan 8.290 nan 0.000 0.488 200 I N -3.039 117.444 120.570 -0.144 0.000 3.095 200 I HA 0.563 4.733 4.170 0.001 0.000 0.310 200 I C -1.265 174.818 176.117 -0.057 0.000 1.196 200 I CA -1.417 59.809 61.300 -0.124 0.000 0.985 200 I CB 2.117 40.020 38.000 -0.162 0.000 1.250 200 I HN -0.164 nan 8.210 nan 0.000 0.446 201 L N 2.826 124.030 121.223 -0.032 0.000 2.305 201 L HA 0.410 4.750 4.340 0.001 0.000 0.281 201 L C 0.212 177.079 176.870 -0.006 0.000 1.085 201 L CA 0.058 54.891 54.840 -0.012 0.000 0.813 201 L CB 0.922 42.983 42.059 0.003 0.000 1.157 201 L HN 0.720 nan 8.230 nan 0.000 0.436 202 K N 4.637 125.033 120.400 -0.006 0.000 2.083 202 K HA 0.303 4.623 4.320 0.001 0.000 0.246 202 K C 0.255 176.865 176.600 0.017 0.000 1.160 202 K CA -0.125 56.166 56.287 0.008 0.000 1.060 202 K CB -0.337 32.163 32.500 -0.000 0.000 1.417 202 K HN 0.921 nan 8.250 nan 0.000 0.329 203 G N 3.215 112.044 108.800 0.049 0.000 2.484 203 G HA2 -0.040 3.921 3.960 0.001 0.000 0.235 203 G HA3 -0.040 3.921 3.960 0.001 0.000 0.235 203 G C 1.027 175.966 174.900 0.065 0.000 1.282 203 G CA -0.678 44.466 45.100 0.074 0.000 0.857 203 G HN 0.536 nan 8.290 nan 0.000 0.571 204 I N 1.536 122.119 120.570 0.021 0.000 2.286 204 I HA -0.104 4.067 4.170 0.001 0.000 0.245 204 I C 2.849 179.032 176.117 0.110 0.000 1.104 204 I CA 1.324 62.594 61.300 -0.050 0.000 1.397 204 I CB -1.441 36.349 38.000 -0.350 0.000 1.072 204 I HN 0.459 nan 8.210 nan 0.000 0.417 205 T N 0.777 115.464 114.554 0.221 0.000 2.821 205 T HA -0.168 4.182 4.350 0.001 0.000 0.267 205 T C 2.041 176.920 174.700 0.298 0.000 1.046 205 T CA 1.084 63.382 62.100 0.330 0.000 1.139 205 T CB -0.228 68.828 68.868 0.314 0.000 0.871 205 T HN 0.289 nan 8.240 nan 0.000 0.454 206 R N 1.189 121.870 120.500 0.301 0.000 2.083 206 R HA -0.155 4.185 4.340 0.001 0.000 0.237 206 R C 1.709 178.206 176.300 0.329 0.000 1.137 206 R CA 1.945 58.298 56.100 0.421 0.000 0.951 206 R CB -0.316 30.188 30.300 0.340 0.000 0.851 206 R HN 0.269 nan 8.270 nan 0.000 0.434 207 D N -0.028 120.496 120.400 0.208 0.000 2.144 207 D HA -0.111 4.530 4.640 0.001 0.000 0.200 207 D C 1.978 178.370 176.300 0.153 0.000 0.978 207 D CA 1.078 55.168 54.000 0.150 0.000 0.833 207 D CB -0.102 40.742 40.800 0.073 0.000 0.961 207 D HN 0.128 nan 8.370 nan 0.000 0.470 208 V N 0.717 120.743 119.914 0.187 0.000 2.427 208 V HA -0.172 3.949 4.120 0.001 0.000 0.248 208 V C 2.633 178.872 176.094 0.241 0.000 1.051 208 V CA 0.883 63.315 62.300 0.219 0.000 1.048 208 V CB -0.350 31.680 31.823 0.345 0.000 0.666 208 V HN 0.055 nan 8.190 nan 0.000 0.456 209 V N -0.175 119.880 119.914 0.235 0.000 2.427 209 V HA -0.218 3.903 4.120 0.001 0.000 0.248 209 V C 2.156 178.316 176.094 0.111 0.000 1.051 209 V CA 1.988 64.362 62.300 0.124 0.000 1.048 209 V CB -0.410 31.365 31.823 -0.081 0.000 0.666 209 V HN 0.447 nan 8.190 nan 0.000 0.456 210 I N 0.292 120.963 120.570 0.169 0.000 2.394 210 I HA -0.182 3.989 4.170 0.001 0.000 0.251 210 I C 2.605 178.792 176.117 0.117 0.000 1.136 210 I CA 1.245 62.646 61.300 0.169 0.000 1.425 210 I CB -0.479 37.642 38.000 0.202 0.000 1.079 210 I HN 0.286 nan 8.210 nan 0.000 0.425 211 A N -0.089 122.799 122.820 0.112 0.000 1.898 211 A HA -0.218 4.103 4.320 0.001 0.000 0.216 211 A C 2.435 180.069 177.584 0.083 0.000 1.181 211 A CA 1.640 53.727 52.037 0.084 0.000 0.620 211 A CB -1.139 17.907 19.000 0.076 0.000 0.819 211 A HN 0.517 nan 8.150 nan 0.000 0.442 212 C N -1.028 118.333 119.300 0.102 0.000 2.429 212 C HA 0.053 4.513 4.460 0.001 0.000 0.277 212 C C 3.316 178.361 174.990 0.092 0.000 1.262 212 C CA 0.776 59.852 59.018 0.097 0.000 1.733 212 C CB -1.310 26.503 27.740 0.122 0.000 2.010 212 C HN 0.703 nan 8.230 nan 0.000 0.483 213 A N 1.311 124.188 122.820 0.096 0.000 1.933 213 A HA -0.174 4.146 4.320 0.001 0.000 0.218 213 A C 1.913 179.543 177.584 0.076 0.000 1.175 213 A CA 1.842 53.937 52.037 0.095 0.000 0.628 213 A CB -0.547 18.503 19.000 0.084 0.000 0.814 213 A HN 0.680 nan 8.150 nan 0.000 0.444 214 N N 0.047 118.785 118.700 0.065 0.000 2.188 214 N HA -0.123 4.617 4.740 0.001 0.000 0.184 214 N C 1.560 177.100 175.510 0.050 0.000 1.018 214 N CA 1.496 54.575 53.050 0.049 0.000 0.858 214 N CB -0.382 38.130 38.487 0.043 0.000 0.989 214 N HN 0.680 nan 8.380 nan 0.000 0.426 215 E N 0.698 120.931 120.200 0.056 0.000 2.150 215 E HA -0.071 4.279 4.350 0.001 0.000 0.193 215 E C 1.696 178.331 176.600 0.058 0.000 0.985 215 E CA 0.704 57.134 56.400 0.049 0.000 0.814 215 E CB -0.058 29.669 29.700 0.044 0.000 0.752 215 E HN 0.547 nan 8.360 nan 0.000 0.466 216 I N -2.232 118.387 120.570 0.081 0.000 3.875 216 I HA 0.174 4.344 4.170 0.001 0.000 0.329 216 I C -0.364 175.832 176.117 0.133 0.000 1.295 216 I CA -0.273 61.090 61.300 0.105 0.000 1.129 216 I CB 0.185 38.265 38.000 0.134 0.000 1.008 216 I HN -0.117 nan 8.210 nan 0.000 0.413 217 N N 2.270 121.027 118.700 0.095 0.000 2.754 217 N HA -0.207 4.533 4.740 0.001 0.000 0.248 217 N C -0.096 175.455 175.510 0.068 0.000 1.093 217 N CA 1.056 54.151 53.050 0.075 0.000 0.699 217 N CB -1.153 37.376 38.487 0.070 0.000 1.016 217 N HN 0.651 nan 8.380 nan 0.000 0.552 218 M N 1.084 120.717 119.600 0.055 0.000 2.144 218 M HA 0.278 4.759 4.480 0.001 0.000 0.356 218 M C -2.206 174.016 176.300 -0.130 0.000 1.217 218 M CA -1.161 54.087 55.300 -0.088 0.000 1.087 218 M CB 0.927 33.482 32.600 -0.075 0.000 1.609 218 M HN -0.218 nan 8.290 nan 0.000 0.467 219 P HA 0.078 nan 4.420 nan 0.000 0.264 219 P C -1.386 175.793 177.300 -0.202 0.000 1.193 219 P CA -0.180 62.815 63.100 -0.175 0.000 0.763 219 P CB 0.473 32.050 31.700 -0.204 0.000 0.810 220 V N 5.198 125.032 119.914 -0.134 0.000 2.448 220 V HA 0.344 4.465 4.120 0.001 0.000 0.295 220 V C 0.117 176.139 176.094 -0.121 0.000 1.025 220 V CA -0.438 61.795 62.300 -0.111 0.000 0.859 220 V CB 1.692 33.513 31.823 -0.004 0.000 0.988 220 V HN 0.408 nan 8.190 nan 0.000 0.431 221 K N 3.648 123.941 120.400 -0.179 0.000 2.507 221 K HA 0.417 4.738 4.320 0.001 0.000 0.253 221 K C -0.451 176.158 176.600 0.014 0.000 0.969 221 K CA -0.389 55.841 56.287 -0.094 0.000 0.908 221 K CB 1.936 34.356 32.500 -0.132 0.000 1.127 221 K HN 0.651 nan 8.250 nan 0.000 0.437 222 E N 4.646 124.854 120.200 0.013 0.000 1.979 222 E HA 0.122 4.472 4.350 0.001 0.000 0.285 222 E C -0.156 176.432 176.600 -0.020 0.000 1.188 222 E CA -0.048 56.355 56.400 0.004 0.000 1.214 222 E CB -0.240 29.453 29.700 -0.011 0.000 1.210 222 E HN 0.469 nan 8.360 nan 0.000 0.477 223 I N -1.539 119.051 120.570 0.033 0.000 2.686 223 I HA 0.589 4.760 4.170 0.001 0.000 0.295 223 I C -2.755 173.351 176.117 -0.017 0.000 1.114 223 I CA -3.159 58.133 61.300 -0.013 0.000 1.038 223 I CB 2.355 40.391 38.000 0.060 0.000 1.238 223 I HN -0.076 nan 8.210 nan 0.000 0.420 224 P HA 0.298 nan 4.420 nan 0.000 0.274 224 P C -1.262 176.016 177.300 -0.036 0.000 1.231 224 P CA 0.110 63.095 63.100 -0.191 0.000 0.790 224 P CB 0.717 32.267 31.700 -0.251 0.000 0.951 225 F N -1.567 118.365 119.950 -0.030 0.000 2.577 225 F HA 0.655 5.182 4.527 0.000 0.000 0.318 225 F C 0.502 176.274 175.800 -0.046 0.000 1.065 225 F CA -1.149 56.811 58.000 -0.067 0.000 0.929 225 F CB 0.580 39.513 39.000 -0.112 0.000 1.237 225 F HN 0.300 nan 8.300 nan 0.000 0.468 226 T N -2.602 112.041 114.554 0.149 0.000 2.816 226 T HA 0.259 4.610 4.350 0.001 0.000 0.282 226 T C 1.281 175.973 174.700 -0.012 0.000 0.993 226 T CA 0.191 62.305 62.100 0.023 0.000 0.994 226 T CB 1.116 70.002 68.868 0.031 0.000 1.025 226 T HN 0.955 nan 8.240 nan 0.000 0.529 227 T N -1.207 113.147 114.554 -0.334 0.000 2.788 227 T HA -0.186 4.165 4.350 0.001 0.000 0.268 227 T C 1.571 175.994 174.700 -0.462 0.000 1.044 227 T CA 1.689 63.335 62.100 -0.758 0.000 1.139 227 T CB -0.991 66.887 68.868 -1.651 0.000 0.867 227 T HN 0.829 nan 8.240 nan 0.000 0.454 228 H N 1.306 120.255 119.070 -0.201 0.000 2.389 228 H HA 0.132 4.689 4.556 0.001 0.000 0.299 228 H C 2.505 177.816 175.328 -0.029 0.000 1.081 228 H CA 1.576 57.571 56.048 -0.089 0.000 1.345 228 H CB -0.069 29.641 29.762 -0.087 0.000 1.393 228 H HN 0.542 nan 8.280 nan 0.000 0.520 229 E N 0.423 120.677 120.200 0.091 0.000 2.107 229 E HA -0.092 4.259 4.350 0.001 0.000 0.191 229 E C 2.421 179.007 176.600 -0.025 0.000 0.982 229 E CA 0.615 57.028 56.400 0.022 0.000 0.809 229 E CB -0.040 29.668 29.700 0.012 0.000 0.756 229 E HN 0.490 nan 8.360 nan 0.000 0.459 230 A N 1.434 124.296 122.820 0.070 0.000 1.940 230 A HA -0.166 4.155 4.320 0.001 0.000 0.219 230 A C 2.170 179.805 177.584 0.084 0.000 1.176 230 A CA 1.054 53.130 52.037 0.066 0.000 0.631 230 A CB -0.633 18.616 19.000 0.415 0.000 0.814 230 A HN 0.153 nan 8.150 nan 0.000 0.446 231 L N -1.386 119.921 121.223 0.139 0.000 2.275 231 L HA -0.114 4.227 4.340 0.001 0.000 0.215 231 L C 1.564 178.469 176.870 0.059 0.000 1.119 231 L CA 1.263 56.178 54.840 0.124 0.000 0.790 231 L CB -0.207 41.940 42.059 0.145 0.000 0.919 231 L HN 0.331 nan 8.230 nan 0.000 0.443 232 K N -0.966 119.450 120.400 0.025 0.000 2.440 232 K HA 0.219 4.540 4.320 0.001 0.000 0.206 232 K C 0.152 176.735 176.600 -0.028 0.000 1.025 232 K CA -0.282 56.007 56.287 0.004 0.000 1.135 232 K CB 0.443 32.945 32.500 0.003 0.000 0.856 232 K HN 0.083 nan 8.250 nan 0.000 0.502 233 M N 1.241 120.812 119.600 -0.049 0.000 2.241 233 M HA 0.030 4.511 4.480 0.001 0.000 0.335 233 M C 0.695 176.992 176.300 -0.005 0.000 1.122 233 M CA 0.426 55.683 55.300 -0.073 0.000 1.164 233 M CB 0.735 33.252 32.600 -0.139 0.000 1.459 233 M HN 0.043 nan 8.290 nan 0.000 0.461 234 D N 1.334 121.746 120.400 0.020 0.000 2.149 234 D HA -0.015 4.626 4.640 0.001 0.000 0.201 234 D C -0.050 176.300 176.300 0.084 0.000 0.972 234 D CA 1.283 55.319 54.000 0.060 0.000 0.835 234 D CB 0.503 41.356 40.800 0.088 0.000 0.966 234 D HN 0.577 nan 8.370 nan 0.000 0.476 235 E N -0.664 119.595 120.200 0.098 0.000 2.408 235 E HA 0.603 4.954 4.350 0.001 0.000 0.275 235 E C -1.243 175.438 176.600 0.135 0.000 0.935 235 E CA -0.831 55.655 56.400 0.144 0.000 0.775 235 E CB 2.794 32.626 29.700 0.220 0.000 1.277 235 E HN -0.174 nan 8.360 nan 0.000 0.455 236 L N 2.192 123.526 121.223 0.186 0.000 2.505 236 L HA 0.631 4.972 4.340 0.001 0.000 0.259 236 L C -1.931 175.117 176.870 0.297 0.000 0.952 236 L CA -0.484 54.450 54.840 0.157 0.000 0.840 236 L CB 1.683 43.797 42.059 0.092 0.000 1.358 236 L HN 0.655 nan 8.230 nan 0.000 0.409 237 F N 2.749 122.800 119.950 0.167 0.000 2.713 237 F HA 0.849 5.376 4.527 0.000 0.000 0.311 237 F C -1.410 174.527 175.800 0.228 0.000 1.141 237 F CA -1.062 57.025 58.000 0.145 0.000 0.939 237 F CB 1.056 40.099 39.000 0.073 0.000 1.325 237 F HN 0.348 nan 8.300 nan 0.000 0.453 238 V N -0.484 119.691 119.914 0.434 0.000 2.864 238 V HA 0.971 5.092 4.120 0.001 0.000 0.314 238 V C -0.601 175.738 176.094 0.408 0.000 1.073 238 V CA -0.230 62.283 62.300 0.355 0.000 0.956 238 V CB 1.235 33.220 31.823 0.270 0.000 1.023 238 V HN 1.311 nan 8.190 nan 0.000 0.435 239 T N 0.082 114.859 114.554 0.373 0.000 2.876 239 T HA 0.894 5.245 4.350 0.001 0.000 0.289 239 T C -0.325 174.519 174.700 0.241 0.000 1.014 239 T CA 0.085 62.364 62.100 0.299 0.000 0.986 239 T CB 1.449 70.529 68.868 0.354 0.000 1.021 239 T HN 2.192 nan 8.240 nan 0.000 0.458 240 S N 0.931 116.753 115.700 0.203 0.000 2.595 240 S HA 0.398 4.868 4.470 0.001 0.000 0.270 240 S C 0.814 175.547 174.600 0.221 0.000 1.145 240 S CA -0.396 57.923 58.200 0.198 0.000 0.825 240 S CB 0.855 64.156 63.200 0.167 0.000 1.107 240 S HN 0.626 nan 8.310 nan 0.000 0.461 241 T N 1.764 116.461 114.554 0.238 0.000 2.759 241 T HA -0.087 4.263 4.350 0.001 0.000 0.269 241 T C 1.916 176.752 174.700 0.226 0.000 1.042 241 T CA 2.522 64.794 62.100 0.287 0.000 1.140 241 T CB -0.861 68.141 68.868 0.223 0.000 0.864 241 T HN 0.970 nan 8.240 nan 0.000 0.455 242 T N -1.033 113.609 114.554 0.147 0.000 3.044 242 T HA 0.142 4.492 4.350 0.001 0.000 0.255 242 T C 2.083 176.874 174.700 0.152 0.000 1.073 242 T CA 0.498 62.670 62.100 0.120 0.000 1.125 242 T CB -0.051 68.846 68.868 0.049 0.000 0.908 242 T HN 0.204 nan 8.240 nan 0.000 0.480 243 S N 0.634 116.437 115.700 0.171 0.000 2.524 243 S HA 0.203 4.673 4.470 0.001 0.000 0.216 243 S C 0.688 175.333 174.600 0.075 0.000 0.987 243 S CA -0.060 58.243 58.200 0.172 0.000 0.909 243 S CB -0.020 63.340 63.200 0.267 0.000 0.781 243 S HN 0.673 nan 8.310 nan 0.000 0.521 244 E N 0.340 120.571 120.200 0.052 0.000 3.304 244 E HA -0.266 4.084 4.350 0.001 0.000 0.365 244 E C -0.371 176.067 176.600 -0.270 0.000 1.512 244 E CA 1.499 57.788 56.400 -0.185 0.000 1.642 244 E CB -0.969 28.618 29.700 -0.189 0.000 1.738 244 E HN 0.312 nan 8.360 nan 0.000 0.483 245 I N 1.872 122.195 120.570 -0.412 0.000 2.361 245 I HA 0.161 4.332 4.170 0.001 0.000 0.282 245 I C -0.416 175.588 176.117 -0.188 0.000 1.075 245 I CA -0.106 60.987 61.300 -0.345 0.000 1.205 245 I CB 0.983 38.613 38.000 -0.616 0.000 1.406 245 I HN 0.152 nan 8.210 nan 0.000 0.481 246 T N 7.537 122.089 114.554 -0.003 0.000 2.738 246 T HA 0.279 4.630 4.350 0.001 0.000 0.298 246 T C -2.349 172.411 174.700 0.100 0.000 0.962 246 T CA -1.299 60.807 62.100 0.009 0.000 0.972 246 T CB 0.805 69.683 68.868 0.017 0.000 0.928 246 T HN 0.294 nan 8.240 nan 0.000 0.474 247 P HA 0.203 nan 4.420 nan 0.000 0.271 247 P C -0.727 176.631 177.300 0.097 0.000 1.216 247 P CA -0.339 62.827 63.100 0.109 0.000 0.771 247 P CB 0.789 32.509 31.700 0.033 0.000 0.864 248 V N 5.403 125.401 119.914 0.141 0.000 2.347 248 V HA 0.097 4.218 4.120 0.001 0.000 0.280 248 V C 1.486 177.621 176.094 0.068 0.000 1.021 248 V CA -0.191 62.165 62.300 0.093 0.000 0.847 248 V CB 0.724 32.607 31.823 0.101 0.000 0.990 248 V HN 0.455 nan 8.190 nan 0.000 0.444 249 I N 1.478 122.071 120.570 0.038 0.000 3.941 249 I HA 0.468 4.639 4.170 0.001 0.000 0.321 249 I C 0.583 176.710 176.117 0.017 0.000 1.284 249 I CA 0.583 61.900 61.300 0.029 0.000 1.226 249 I CB 0.118 38.129 38.000 0.017 0.000 1.045 249 I HN 0.639 nan 8.210 nan 0.000 0.420 250 E N 1.145 121.347 120.200 0.005 0.000 2.335 250 E HA 0.579 4.930 4.350 0.001 0.000 0.280 250 E C -1.636 174.937 176.600 -0.045 0.000 0.918 250 E CA -0.660 55.734 56.400 -0.010 0.000 0.765 250 E CB 2.202 31.899 29.700 -0.005 0.000 1.218 250 E HN 0.232 nan 8.360 nan 0.000 0.425 251 I N 3.764 124.292 120.570 -0.070 0.000 2.439 251 I HA 0.230 4.400 4.170 0.001 0.000 0.283 251 I C -0.817 175.237 176.117 -0.104 0.000 1.023 251 I CA -0.626 60.572 61.300 -0.171 0.000 1.100 251 I CB 1.669 39.464 38.000 -0.342 0.000 1.238 251 I HN 0.639 nan 8.210 nan 0.000 0.445 252 D N 5.509 125.859 120.400 -0.084 0.000 2.689 252 D HA -0.189 4.452 4.640 0.001 0.000 0.237 252 D C 1.181 177.484 176.300 0.005 0.000 1.148 252 D CA 1.633 55.621 54.000 -0.020 0.000 0.656 252 D CB -0.732 40.079 40.800 0.018 0.000 1.050 252 D HN 1.159 nan 8.370 nan 0.000 0.426 253 G N -0.892 107.907 108.800 -0.001 0.000 2.267 253 G HA2 -0.361 3.599 3.960 0.001 0.000 0.257 253 G HA3 -0.361 3.599 3.960 0.001 0.000 0.257 253 G C 0.272 175.181 174.900 0.014 0.000 0.998 253 G CA 0.642 45.748 45.100 0.009 0.000 0.620 253 G HN 0.343 nan 8.290 nan 0.000 0.529 254 K N 1.069 121.479 120.400 0.017 0.000 2.248 254 K HA 0.536 4.856 4.320 0.001 0.000 0.281 254 K C 0.754 177.365 176.600 0.020 0.000 1.054 254 K CA -0.510 55.792 56.287 0.027 0.000 0.903 254 K CB 1.288 33.817 32.500 0.048 0.000 1.077 254 K HN 0.358 nan 8.250 nan 0.000 0.474 255 L N 3.535 124.771 121.223 0.021 0.000 2.416 255 L HA 0.127 4.468 4.340 0.001 0.000 0.272 255 L C 0.524 177.410 176.870 0.027 0.000 1.161 255 L CA -0.460 54.392 54.840 0.020 0.000 0.845 255 L CB 0.298 42.368 42.059 0.019 0.000 1.119 255 L HN 0.296 nan 8.230 nan 0.000 0.464 256 I N 5.363 125.949 120.570 0.028 0.000 2.329 256 I HA 0.155 4.326 4.170 0.001 0.000 0.295 256 I C 0.960 177.099 176.117 0.036 0.000 1.109 256 I CA 0.671 61.992 61.300 0.035 0.000 1.297 256 I CB -0.208 37.817 38.000 0.041 0.000 1.433 256 I HN 0.788 nan 8.210 nan 0.000 0.509 257 R N 4.194 124.714 120.500 0.034 0.000 3.992 257 R HA -0.242 4.098 4.340 0.001 0.000 0.330 257 R C 0.165 176.483 176.300 0.029 0.000 0.242 257 R CA 2.180 58.300 56.100 0.033 0.000 1.095 257 R CB -0.774 29.551 30.300 0.041 0.000 1.002 257 R HN 0.581 nan 8.270 nan 0.000 0.559 258 D N 0.523 120.940 120.400 0.028 0.000 2.339 258 D HA 0.186 4.827 4.640 0.001 0.000 0.217 258 D C 0.968 177.279 176.300 0.020 0.000 1.050 258 D CA 1.142 55.156 54.000 0.022 0.000 0.856 258 D CB 0.387 41.200 40.800 0.020 0.000 0.922 258 D HN 0.730 nan 8.370 nan 0.000 0.518 259 G N 1.623 110.437 108.800 0.023 0.000 2.160 259 G HA2 -0.296 3.664 3.960 0.001 0.000 0.251 259 G HA3 -0.296 3.664 3.960 0.001 0.000 0.251 259 G C 0.162 175.071 174.900 0.016 0.000 1.008 259 G CA 0.131 45.242 45.100 0.019 0.000 0.724 259 G HN 0.299 nan 8.290 nan 0.000 0.514 260 K N -0.394 120.018 120.400 0.020 0.000 2.267 260 K HA 0.627 4.948 4.320 0.001 0.000 0.246 260 K C 0.312 176.925 176.600 0.022 0.000 0.954 260 K CA -1.094 55.202 56.287 0.015 0.000 0.824 260 K CB 2.684 35.191 32.500 0.011 0.000 1.167 260 K HN 0.011 nan 8.250 nan 0.000 0.431 261 V N 2.219 122.140 119.914 0.012 0.000 2.529 261 V HA 0.048 4.168 4.120 0.001 0.000 0.292 261 V C 1.001 177.107 176.094 0.021 0.000 1.028 261 V CA -0.052 62.257 62.300 0.015 0.000 1.074 261 V CB 0.457 32.273 31.823 -0.011 0.000 0.958 261 V HN 0.915 nan 8.190 nan 0.000 0.481 262 G N 2.839 111.670 108.800 0.051 0.000 2.606 262 G HA2 0.194 4.154 3.960 0.001 0.000 0.252 262 G HA3 0.194 4.154 3.960 0.001 0.000 0.252 262 G C 0.734 175.655 174.900 0.036 0.000 1.206 262 G CA -0.096 45.045 45.100 0.070 0.000 0.861 262 G HN 0.846 nan 8.290 nan 0.000 0.561 263 E N -0.048 120.163 120.200 0.018 0.000 2.051 263 E HA -0.139 4.212 4.350 0.001 0.000 0.192 263 E C 1.845 178.344 176.600 -0.168 0.000 0.991 263 E CA 1.241 57.572 56.400 -0.115 0.000 0.799 263 E CB -0.080 29.497 29.700 -0.205 0.000 0.748 263 E HN 0.709 nan 8.360 nan 0.000 0.449 264 W N 0.623 121.927 121.300 0.006 0.000 2.436 264 W HA -0.045 4.615 4.660 0.000 0.000 0.284 264 W C 2.530 179.024 176.519 -0.041 0.000 1.225 264 W CA 1.274 58.621 57.345 0.003 0.000 1.271 264 W CB -0.359 29.126 29.460 0.041 0.000 1.114 264 W HN 0.071 nan 8.180 nan 0.000 0.559 265 T N 0.143 114.780 114.554 0.139 0.000 2.788 265 T HA -0.165 4.185 4.350 0.001 0.000 0.268 265 T C 1.928 176.539 174.700 -0.148 0.000 1.044 265 T CA 1.071 63.116 62.100 -0.091 0.000 1.139 265 T CB -0.151 68.683 68.868 -0.057 0.000 0.867 265 T HN -0.041 nan 8.240 nan 0.000 0.454 266 R N 1.362 121.809 120.500 -0.088 0.000 2.066 266 R HA 0.077 4.418 4.340 0.001 0.000 0.232 266 R C 2.425 178.667 176.300 -0.098 0.000 1.131 266 R CA 1.190 57.229 56.100 -0.101 0.000 0.955 266 R CB -0.415 29.828 30.300 -0.095 0.000 0.851 266 R HN 0.431 nan 8.270 nan 0.000 0.432 267 K N 0.528 120.867 120.400 -0.101 0.000 2.063 267 K HA -0.073 4.248 4.320 0.001 0.000 0.208 267 K C 2.260 178.846 176.600 -0.023 0.000 1.048 267 K CA 1.133 57.370 56.287 -0.084 0.000 0.928 267 K CB -0.215 32.205 32.500 -0.134 0.000 0.713 267 K HN 0.084 nan 8.250 nan 0.000 0.442 268 L N 0.967 122.181 121.223 -0.014 0.000 2.046 268 L HA -0.231 4.109 4.340 0.001 0.000 0.208 268 L C 2.564 179.400 176.870 -0.056 0.000 1.077 268 L CA 1.357 56.176 54.840 -0.034 0.000 0.747 268 L CB -0.390 41.593 42.059 -0.126 0.000 0.896 268 L HN 0.257 nan 8.230 nan 0.000 0.432 269 Q N -0.143 119.582 119.800 -0.125 0.000 2.124 269 Q HA -0.264 4.076 4.340 0.001 0.000 0.202 269 Q C 2.239 178.249 176.000 0.016 0.000 0.977 269 Q CA 1.565 57.315 55.803 -0.088 0.000 0.850 269 Q CB -0.071 28.585 28.738 -0.137 0.000 0.901 269 Q HN 0.357 nan 8.270 nan 0.000 0.429 270 K N 0.540 120.931 120.400 -0.015 0.000 2.026 270 K HA -0.264 4.057 4.320 0.001 0.000 0.208 270 K C 2.134 178.740 176.600 0.010 0.000 1.048 270 K CA 1.562 57.842 56.287 -0.011 0.000 0.929 270 K CB 0.061 32.540 32.500 -0.035 0.000 0.713 270 K HN -0.014 nan 8.250 nan 0.000 0.439 271 Q N -0.100 119.717 119.800 0.029 0.000 2.167 271 Q HA -0.124 4.216 4.340 0.001 0.000 0.202 271 Q C 1.703 177.736 176.000 0.055 0.000 0.970 271 Q CA 1.453 57.278 55.803 0.037 0.000 0.855 271 Q CB -0.303 28.467 28.738 0.053 0.000 0.911 271 Q HN 0.403 nan 8.270 nan 0.000 0.438 272 F N 0.632 120.550 119.950 -0.054 0.000 2.234 272 F HA -0.101 4.427 4.527 0.001 0.000 0.299 272 F C 1.899 177.634 175.800 -0.108 0.000 1.087 272 F CA 1.626 59.594 58.000 -0.054 0.000 1.340 272 F CB 0.014 38.974 39.000 -0.068 0.000 1.031 272 F HN 0.156 nan 8.300 nan 0.000 0.500 273 E N -0.128 120.074 120.200 0.004 0.000 2.204 273 E HA -0.177 4.173 4.350 0.001 0.000 0.194 273 E C 2.153 178.636 176.600 -0.194 0.000 0.989 273 E CA 1.652 57.985 56.400 -0.112 0.000 0.824 273 E CB -0.376 29.303 29.700 -0.035 0.000 0.756 273 E HN 0.487 nan 8.360 nan 0.000 0.477 274 T N -1.940 112.529 114.554 -0.142 0.000 3.035 274 T HA -0.016 4.335 4.350 0.001 0.000 0.268 274 T C 1.493 176.100 174.700 -0.155 0.000 1.109 274 T CA 0.489 62.516 62.100 -0.121 0.000 1.119 274 T CB 0.001 68.829 68.868 -0.066 0.000 0.900 274 T HN -0.052 nan 8.240 nan 0.000 0.503 275 K N 0.451 120.700 120.400 -0.251 0.000 2.323 275 K HA 0.265 4.585 4.320 0.001 0.000 0.197 275 K C 0.794 177.210 176.600 -0.307 0.000 1.043 275 K CA -0.121 56.041 56.287 -0.208 0.000 0.997 275 K CB -0.061 32.324 32.500 -0.192 0.000 0.807 275 K HN 0.379 nan 8.250 nan 0.000 0.497 276 I N 3.793 123.986 120.570 -0.628 0.000 2.752 276 I HA -0.027 4.143 4.170 0.001 0.000 0.289 276 I C -1.668 174.185 176.117 -0.439 0.000 1.197 276 I CA -1.973 58.815 61.300 -0.854 0.000 1.432 276 I CB -0.782 36.697 38.000 -0.868 0.000 1.359 276 I HN -0.050 nan 8.210 nan 0.000 0.571 277 P HA 0.000 nan 4.420 nan 0.000 0.216 277 P CA 0.000 63.060 63.100 -0.066 0.000 0.800 277 P CB 0.000 31.760 31.700 0.100 0.000 0.726