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 1daa_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 3.960 3.960 0.001 0.000 0.244 1 G C 0.000 174.686 174.900 -0.357 0.000 0.946 1 G CA 0.000 45.031 45.100 -0.116 0.000 0.502 2 Y N -0.368 119.939 120.300 0.011 0.000 2.499 2 Y HA 0.745 5.295 4.550 0.001 0.000 0.347 2 Y C 0.351 176.278 175.900 0.046 0.000 0.987 2 Y CA -0.636 57.474 58.100 0.018 0.000 1.044 2 Y CB 2.739 41.209 38.460 0.016 0.000 1.245 2 Y HN 0.475 nan 8.280 nan 0.000 0.461 3 T N 3.210 117.871 114.554 0.178 0.000 2.887 3 T HA 0.398 4.748 4.350 0.001 0.000 0.288 3 T C -1.283 173.529 174.700 0.187 0.000 1.021 3 T CA -0.678 61.521 62.100 0.165 0.000 1.000 3 T CB 1.344 70.242 68.868 0.050 0.000 1.034 3 T HN 0.466 nan 8.240 nan 0.000 0.467 4 L N 3.257 124.593 121.223 0.188 0.000 2.313 4 L HA 0.546 4.886 4.340 0.001 0.000 0.282 4 L C -1.407 175.625 176.870 0.271 0.000 1.092 4 L CA -0.178 54.761 54.840 0.166 0.000 0.831 4 L CB 0.112 42.221 42.059 0.084 0.000 1.159 4 L HN 0.707 nan 8.230 nan 0.000 0.442 5 W N 7.634 128.966 121.300 0.052 0.000 2.453 5 W HA 0.359 5.020 4.660 0.001 0.000 0.310 5 W C 0.446 177.000 176.519 0.057 0.000 1.000 5 W CA -1.031 56.350 57.345 0.061 0.000 1.367 5 W CB 0.370 29.858 29.460 0.047 0.000 1.269 5 W HN 0.932 nan 8.180 nan 0.000 0.418 6 N N 1.860 120.736 118.700 0.293 0.000 2.635 6 N HA -0.361 4.380 4.740 0.001 0.000 0.174 6 N C 0.370 175.973 175.510 0.154 0.000 0.435 6 N CA 2.737 55.903 53.050 0.193 0.000 1.657 6 N CB -0.916 37.589 38.487 0.030 0.000 1.371 6 N HN 0.536 nan 8.380 nan 0.000 0.396 7 D N 1.050 121.449 120.400 -0.003 0.000 2.538 7 D HA 0.161 4.802 4.640 0.001 0.000 0.231 7 D C -0.611 175.598 176.300 -0.152 0.000 1.229 7 D CA 0.202 54.056 54.000 -0.244 0.000 0.828 7 D CB 0.008 40.487 40.800 -0.536 0.000 1.035 7 D HN 0.489 nan 8.370 nan 0.000 0.495 8 Q N -0.042 119.733 119.800 -0.043 0.000 2.377 8 Q HA 0.541 4.881 4.340 0.001 0.000 0.271 8 Q C -1.014 175.027 176.000 0.069 0.000 1.077 8 Q CA -1.047 54.755 55.803 -0.001 0.000 0.820 8 Q CB 2.658 31.405 28.738 0.016 0.000 1.347 8 Q HN 0.036 nan 8.270 nan 0.000 0.444 9 I N 2.270 122.878 120.570 0.063 0.000 2.321 9 I HA 0.241 4.411 4.170 0.001 0.000 0.291 9 I C -0.206 176.025 176.117 0.190 0.000 0.998 9 I CA -0.276 61.095 61.300 0.119 0.000 1.227 9 I CB 1.302 39.331 38.000 0.048 0.000 1.368 9 I HN 0.358 nan 8.210 nan 0.000 0.466 10 V N 2.994 123.054 119.914 0.244 0.000 3.113 10 V HA 0.633 4.753 4.120 0.001 0.000 0.316 10 V C -0.125 176.071 176.094 0.170 0.000 1.125 10 V CA -1.301 61.138 62.300 0.232 0.000 1.026 10 V CB 1.509 33.483 31.823 0.252 0.000 1.080 10 V HN 0.523 nan 8.190 nan 0.000 0.444 11 K N 1.079 121.490 120.400 0.018 0.000 2.326 11 K HA 0.169 4.490 4.320 0.001 0.000 0.275 11 K C 0.435 176.919 176.600 -0.193 0.000 1.018 11 K CA -0.165 55.962 56.287 -0.267 0.000 0.962 11 K CB 0.555 32.907 32.500 -0.246 0.000 0.953 11 K HN 0.727 nan 8.250 nan 0.000 0.475 12 D N 2.433 122.684 120.400 -0.249 0.000 2.157 12 D HA -0.239 4.402 4.640 0.001 0.000 0.191 12 D C 1.635 177.814 176.300 -0.202 0.000 1.004 12 D CA 1.602 55.480 54.000 -0.203 0.000 0.854 12 D CB 0.092 40.769 40.800 -0.204 0.000 0.936 12 D HN 0.680 nan 8.370 nan 0.000 0.446 13 E N 1.097 121.190 120.200 -0.178 0.000 2.472 13 E HA -0.171 4.179 4.350 0.001 0.000 0.200 13 E C 1.106 177.624 176.600 -0.137 0.000 1.046 13 E CA 0.678 56.986 56.400 -0.153 0.000 0.871 13 E CB -0.367 29.261 29.700 -0.120 0.000 0.806 13 E HN 0.452 nan 8.360 nan 0.000 0.533 14 E N 0.799 120.926 120.200 -0.121 0.000 2.385 14 E HA 0.063 4.414 4.350 0.001 0.000 0.194 14 E C 0.245 176.729 176.600 -0.193 0.000 1.013 14 E CA 0.057 56.422 56.400 -0.059 0.000 0.866 14 E CB 0.555 30.291 29.700 0.059 0.000 0.832 14 E HN 0.032 nan 8.360 nan 0.000 0.500 15 V N 2.579 122.222 119.914 -0.451 0.000 2.521 15 V HA 0.031 4.152 4.120 0.001 0.000 0.286 15 V C 0.166 175.818 176.094 -0.736 0.000 1.034 15 V CA 0.380 62.042 62.300 -1.064 0.000 1.045 15 V CB 0.632 31.909 31.823 -0.911 0.000 0.974 15 V HN 0.058 nan 8.190 nan 0.000 0.480 16 K N 5.461 125.383 120.400 -0.796 0.000 2.450 16 K HA 0.537 4.857 4.320 0.001 0.000 0.257 16 K C -1.087 175.432 176.600 -0.135 0.000 0.953 16 K CA -0.725 55.407 56.287 -0.258 0.000 0.844 16 K CB 1.794 34.310 32.500 0.026 0.000 1.103 16 K HN 0.399 nan 8.250 nan 0.000 0.429 17 I N 1.911 122.382 120.570 -0.165 0.000 2.440 17 I HA 0.158 4.329 4.170 0.001 0.000 0.294 17 I C 0.315 176.390 176.117 -0.070 0.000 0.995 17 I CA -0.545 60.695 61.300 -0.100 0.000 1.306 17 I CB 1.173 39.049 38.000 -0.208 0.000 1.407 17 I HN 0.616 nan 8.210 nan 0.000 0.501 18 D N 3.148 123.547 120.400 -0.001 0.000 2.210 18 D HA 0.182 4.822 4.640 0.001 0.000 0.249 18 D C 1.198 177.491 176.300 -0.011 0.000 1.062 18 D CA -0.470 53.536 54.000 0.010 0.000 0.891 18 D CB 1.186 42.023 40.800 0.061 0.000 1.186 18 D HN 0.547 nan 8.370 nan 0.000 0.432 19 K N 1.715 122.122 120.400 0.012 0.000 2.281 19 K HA -0.137 4.184 4.320 0.001 0.000 0.203 19 K C 0.542 177.242 176.600 0.167 0.000 1.046 19 K CA 1.288 57.644 56.287 0.115 0.000 0.938 19 K CB 0.098 32.661 32.500 0.105 0.000 0.737 19 K HN 0.442 nan 8.250 nan 0.000 0.458 20 E N 1.515 121.778 120.200 0.106 0.000 2.437 20 E HA 0.017 4.368 4.350 0.001 0.000 0.195 20 E C -0.684 175.990 176.600 0.124 0.000 1.029 20 E CA -0.340 56.122 56.400 0.103 0.000 0.948 20 E CB 0.265 30.017 29.700 0.086 0.000 1.082 20 E HN 0.265 nan 8.360 nan 0.000 0.456 21 D N 1.244 121.724 120.400 0.133 0.000 2.401 21 D HA -0.001 4.639 4.640 0.001 0.000 0.254 21 D C 0.922 177.328 176.300 0.177 0.000 1.192 21 D CA 0.189 54.273 54.000 0.139 0.000 0.885 21 D CB 0.703 41.574 40.800 0.118 0.000 1.147 21 D HN 0.068 nan 8.370 nan 0.000 0.478 22 R N 2.392 123.010 120.500 0.197 0.000 2.200 22 R HA -0.102 4.238 4.340 0.001 0.000 0.234 22 R C 2.029 178.475 176.300 0.242 0.000 1.127 22 R CA 1.070 57.350 56.100 0.302 0.000 0.989 22 R CB -0.080 30.375 30.300 0.259 0.000 0.869 22 R HN 0.516 nan 8.270 nan 0.000 0.459 23 G N -0.095 108.810 108.800 0.176 0.000 2.422 23 G HA2 -0.297 3.664 3.960 0.001 0.000 0.218 23 G HA3 -0.297 3.664 3.960 0.001 0.000 0.218 23 G C 1.078 176.079 174.900 0.168 0.000 1.146 23 G CA 0.375 45.568 45.100 0.154 0.000 0.769 23 G HN 0.288 nan 8.290 nan 0.000 0.547 24 Y N 0.845 121.146 120.300 0.001 0.000 2.365 24 Y HA 0.118 4.668 4.550 0.001 0.000 0.293 24 Y C 2.826 178.649 175.900 -0.128 0.000 1.119 24 Y CA 1.213 59.282 58.100 -0.051 0.000 1.203 24 Y CB 0.200 38.634 38.460 -0.043 0.000 1.026 24 Y HN 0.279 nan 8.280 nan 0.000 0.549 25 Q N -2.363 117.328 119.800 -0.182 0.000 2.396 25 Q HA 0.075 4.415 4.340 0.001 0.000 0.209 25 Q C 0.388 175.933 176.000 -0.758 0.000 0.906 25 Q CA 0.664 56.129 55.803 -0.565 0.000 0.927 25 Q CB 0.382 28.697 28.738 -0.705 0.000 1.069 25 Q HN 0.452 nan 8.270 nan 0.000 0.523 26 F N -1.495 118.403 119.950 -0.087 0.000 2.915 26 F HA 0.314 4.841 4.527 0.001 0.000 0.347 26 F C 1.048 176.797 175.800 -0.086 0.000 1.104 26 F CA 0.126 58.065 58.000 -0.101 0.000 1.126 26 F CB 1.065 40.011 39.000 -0.090 0.000 1.145 26 F HN 0.006 nan 8.300 nan 0.000 0.541 27 G N 1.512 110.354 108.800 0.071 0.000 2.249 27 G HA2 -0.326 3.634 3.960 0.001 0.000 0.273 27 G HA3 -0.326 3.634 3.960 0.001 0.000 0.273 27 G C -0.095 174.840 174.900 0.059 0.000 1.036 27 G CA 0.571 45.692 45.100 0.035 0.000 0.824 27 G HN 0.335 nan 8.290 nan 0.000 0.504 28 D N 0.635 121.105 120.400 0.117 0.000 2.558 28 D HA 0.529 5.169 4.640 0.001 0.000 0.221 28 D C 0.861 177.198 176.300 0.062 0.000 1.143 28 D CA 1.038 55.088 54.000 0.083 0.000 1.010 28 D CB -0.355 40.505 40.800 0.099 0.000 1.068 28 D HN 0.769 nan 8.370 nan 0.000 0.511 29 G N -0.254 108.585 108.800 0.065 0.000 2.548 29 G HA2 0.544 4.504 3.960 0.001 0.000 0.301 29 G HA3 0.544 4.504 3.960 0.001 0.000 0.301 29 G C -1.264 173.695 174.900 0.098 0.000 1.349 29 G CA -0.216 44.927 45.100 0.072 0.000 0.792 29 G HN 0.440 nan 8.290 nan 0.000 0.481 30 V N -2.080 117.895 119.914 0.101 0.000 3.078 30 V HA 0.950 5.070 4.120 0.001 0.000 0.311 30 V C -0.872 175.300 176.094 0.131 0.000 1.138 30 V CA -1.140 61.226 62.300 0.111 0.000 1.007 30 V CB 1.206 33.041 31.823 0.021 0.000 1.045 30 V HN 1.795 nan 8.190 nan 0.000 0.432 31 Y N -0.385 119.851 120.300 -0.108 0.000 2.644 31 Y HA 0.981 5.531 4.550 0.001 0.000 0.338 31 Y C -0.914 174.744 175.900 -0.403 0.000 1.119 31 Y CA -1.042 56.888 58.100 -0.283 0.000 1.060 31 Y CB 1.837 40.141 38.460 -0.259 0.000 1.294 31 Y HN 0.703 nan 8.280 nan 0.000 0.472 32 E N 0.630 120.366 120.200 -0.773 0.000 2.408 32 E HA 0.634 4.984 4.350 0.001 0.000 0.275 32 E C -1.732 174.390 176.600 -0.796 0.000 0.935 32 E CA -0.872 54.998 56.400 -0.883 0.000 0.775 32 E CB 3.028 32.082 29.700 -1.077 0.000 1.277 32 E HN 0.582 nan 8.360 nan 0.000 0.455 33 V N 1.387 121.045 119.914 -0.427 0.000 2.588 33 V HA 0.461 4.582 4.120 0.001 0.000 0.304 33 V C -0.524 175.372 176.094 -0.330 0.000 1.042 33 V CA -0.797 61.366 62.300 -0.228 0.000 0.877 33 V CB 2.087 33.862 31.823 -0.079 0.000 0.996 33 V HN 0.390 nan 8.190 nan 0.000 0.425 34 V N 4.184 124.012 119.914 -0.143 0.000 2.487 34 V HA 0.469 4.589 4.120 0.001 0.000 0.298 34 V C -0.095 176.011 176.094 0.020 0.000 1.028 34 V CA -1.026 61.169 62.300 -0.176 0.000 0.860 34 V CB 2.007 33.864 31.823 0.056 0.000 0.991 34 V HN 0.841 nan 8.190 nan 0.000 0.427 35 K N 3.580 124.009 120.400 0.049 0.000 2.270 35 K HA 0.530 4.850 4.320 0.001 0.000 0.276 35 K C -0.946 175.649 176.600 -0.008 0.000 1.023 35 K CA 0.009 56.295 56.287 -0.002 0.000 0.955 35 K CB 1.247 33.699 32.500 -0.081 0.000 0.975 35 K HN 0.429 nan 8.250 nan 0.000 0.471 36 V N 5.714 125.564 119.914 -0.108 0.000 2.448 36 V HA 0.351 4.472 4.120 0.001 0.000 0.295 36 V C -1.284 174.725 176.094 -0.143 0.000 1.025 36 V CA -0.734 61.556 62.300 -0.017 0.000 0.859 36 V CB 0.941 32.779 31.823 0.025 0.000 0.988 36 V HN 0.625 nan 8.190 nan 0.000 0.431 37 Y N 4.124 124.477 120.300 0.088 0.000 2.328 37 Y HA 0.434 4.984 4.550 0.001 0.000 0.333 37 Y C 0.951 176.876 175.900 0.041 0.000 0.958 37 Y CA -1.025 57.101 58.100 0.044 0.000 1.167 37 Y CB 1.248 39.705 38.460 -0.006 0.000 1.151 37 Y HN 0.754 nan 8.280 nan 0.000 0.470 38 N N 2.460 121.261 118.700 0.168 0.000 2.727 38 N HA -0.217 4.524 4.740 0.001 0.000 0.249 38 N C 1.042 176.609 175.510 0.095 0.000 1.048 38 N CA 1.325 54.441 53.050 0.110 0.000 0.714 38 N CB -1.165 37.381 38.487 0.097 0.000 0.959 38 N HN 1.217 nan 8.380 nan 0.000 0.544 39 G N -0.495 108.357 108.800 0.087 0.000 2.179 39 G HA2 -0.350 3.610 3.960 0.001 0.000 0.260 39 G HA3 -0.350 3.610 3.960 0.001 0.000 0.260 39 G C -0.214 174.749 174.900 0.105 0.000 0.977 39 G CA 0.730 45.875 45.100 0.074 0.000 0.641 39 G HN 0.689 nan 8.290 nan 0.000 0.533 40 E N 0.361 120.648 120.200 0.145 0.000 2.158 40 E HA 0.619 4.969 4.350 0.001 0.000 0.271 40 E C 0.781 177.517 176.600 0.227 0.000 0.911 40 E CA -0.942 55.565 56.400 0.179 0.000 0.767 40 E CB 0.385 30.193 29.700 0.180 0.000 1.120 40 E HN 0.300 nan 8.360 nan 0.000 0.405 41 M N 4.416 124.141 119.600 0.209 0.000 2.227 41 M HA 0.143 4.624 4.480 0.001 0.000 0.349 41 M C -0.405 176.089 176.300 0.324 0.000 1.443 41 M CA -0.149 55.286 55.300 0.226 0.000 1.110 41 M CB 0.244 32.943 32.600 0.166 0.000 1.773 41 M HN 0.473 nan 8.290 nan 0.000 0.463 42 F N 3.915 123.994 119.950 0.216 0.000 2.410 42 F HA 0.199 4.726 4.527 0.001 0.000 0.348 42 F C 1.014 176.965 175.800 0.250 0.000 1.106 42 F CA -0.288 57.863 58.000 0.251 0.000 1.163 42 F CB 0.686 39.928 39.000 0.402 0.000 1.129 42 F HN 0.839 nan 8.300 nan 0.000 0.516 43 T N 2.063 116.352 114.554 -0.441 0.000 3.622 43 T HA -0.237 4.114 4.350 0.001 0.000 0.380 43 T C 0.874 175.634 174.700 0.100 0.000 0.764 43 T CA 0.711 62.650 62.100 -0.268 0.000 1.908 43 T CB -2.513 66.078 68.868 -0.461 0.000 1.771 43 T HN 0.758 nan 8.240 nan 0.000 0.706 44 V N 0.642 120.644 119.914 0.148 0.000 2.548 44 V HA -0.139 3.981 4.120 0.001 0.000 0.249 44 V C 2.435 178.658 176.094 0.215 0.000 1.055 44 V CA 2.116 64.556 62.300 0.232 0.000 1.065 44 V CB -0.364 31.586 31.823 0.211 0.000 0.681 44 V HN 0.786 nan 8.190 nan 0.000 0.462 45 N N 0.173 118.951 118.700 0.130 0.000 2.216 45 N HA -0.151 4.589 4.740 0.001 0.000 0.183 45 N C 1.688 177.216 175.510 0.029 0.000 1.017 45 N CA 1.536 54.630 53.050 0.073 0.000 0.861 45 N CB -0.101 38.391 38.487 0.008 0.000 0.986 45 N HN 0.572 nan 8.380 nan 0.000 0.428 46 E N 0.127 120.320 120.200 -0.011 0.000 2.106 46 E HA -0.085 4.265 4.350 0.001 0.000 0.192 46 E C 1.822 178.357 176.600 -0.108 0.000 0.984 46 E CA 0.847 57.194 56.400 -0.089 0.000 0.806 46 E CB -0.155 29.440 29.700 -0.174 0.000 0.750 46 E HN 0.461 nan 8.360 nan 0.000 0.458 47 H N -0.366 118.729 119.070 0.042 0.000 2.395 47 H HA 0.041 4.598 4.556 0.001 0.000 0.299 47 H C 2.152 177.545 175.328 0.108 0.000 1.070 47 H CA 1.056 57.142 56.048 0.064 0.000 1.356 47 H CB 0.032 29.865 29.762 0.118 0.000 1.401 47 H HN 0.182 nan 8.280 nan 0.000 0.524 48 I N 0.788 121.502 120.570 0.239 0.000 2.315 48 I HA -0.225 3.946 4.170 0.001 0.000 0.248 48 I C 1.952 178.140 176.117 0.119 0.000 1.117 48 I CA 1.030 62.434 61.300 0.172 0.000 1.404 48 I CB -0.070 37.994 38.000 0.106 0.000 1.071 48 I HN 0.062 nan 8.210 nan 0.000 0.419 49 D N 0.488 120.910 120.400 0.037 0.000 2.144 49 D HA -0.185 4.455 4.640 0.001 0.000 0.199 49 D C 2.220 178.546 176.300 0.043 0.000 0.984 49 D CA 1.051 55.055 54.000 0.006 0.000 0.834 49 D CB -0.241 40.540 40.800 -0.032 0.000 0.955 49 D HN 0.226 nan 8.370 nan 0.000 0.465 50 R N 0.051 120.559 120.500 0.014 0.000 2.148 50 R HA -0.053 4.287 4.340 0.001 0.000 0.223 50 R C 2.211 178.511 176.300 0.000 0.000 1.088 50 R CA 0.371 56.463 56.100 -0.013 0.000 0.985 50 R CB -0.189 30.070 30.300 -0.069 0.000 0.880 50 R HN 0.105 nan 8.270 nan 0.000 0.451 51 L N -0.148 121.095 121.223 0.032 0.000 2.027 51 L HA -0.151 4.190 4.340 0.001 0.000 0.206 51 L C 1.586 178.443 176.870 -0.022 0.000 1.074 51 L CA 1.725 56.554 54.840 -0.018 0.000 0.745 51 L CB -0.508 41.547 42.059 -0.006 0.000 0.898 51 L HN 0.125 nan 8.230 nan 0.000 0.433 52 Y N -0.320 119.923 120.300 -0.095 0.000 2.274 52 Y HA -0.154 4.396 4.550 0.001 0.000 0.290 52 Y C 2.493 178.367 175.900 -0.043 0.000 1.145 52 Y CA 1.274 59.332 58.100 -0.070 0.000 1.203 52 Y CB -0.830 37.590 38.460 -0.066 0.000 0.984 52 Y HN 0.330 nan 8.280 nan 0.000 0.533 53 A N -1.291 121.592 122.820 0.104 0.000 1.929 53 A HA -0.115 4.205 4.320 0.001 0.000 0.216 53 A C 2.411 180.006 177.584 0.019 0.000 1.176 53 A CA 1.642 53.709 52.037 0.049 0.000 0.628 53 A CB -0.817 18.199 19.000 0.026 0.000 0.816 53 A HN 0.333 nan 8.150 nan 0.000 0.444 54 S N -0.050 115.649 115.700 -0.000 0.000 2.368 54 S HA -0.024 4.446 4.470 0.001 0.000 0.224 54 S C 2.303 176.901 174.600 -0.002 0.000 1.029 54 S CA 1.129 59.327 58.200 -0.003 0.000 0.988 54 S CB -0.393 62.791 63.200 -0.027 0.000 0.838 54 S HN 0.767 nan 8.310 nan 0.000 0.462 55 A N 1.238 124.035 122.820 -0.038 0.000 1.933 55 A HA -0.115 4.206 4.320 0.001 0.000 0.218 55 A C 1.993 179.554 177.584 -0.038 0.000 1.175 55 A CA 1.609 53.608 52.037 -0.063 0.000 0.628 55 A CB -0.537 18.376 19.000 -0.144 0.000 0.814 55 A HN 0.428 nan 8.150 nan 0.000 0.444 56 E N -0.146 120.048 120.200 -0.010 0.000 2.150 56 E HA -0.102 4.249 4.350 0.001 0.000 0.193 56 E C 1.939 178.553 176.600 0.023 0.000 0.985 56 E CA 1.188 57.595 56.400 0.012 0.000 0.814 56 E CB -0.088 29.632 29.700 0.033 0.000 0.752 56 E HN 0.606 nan 8.360 nan 0.000 0.466 57 K N 0.070 120.486 120.400 0.027 0.000 2.211 57 K HA -0.054 4.267 4.320 0.001 0.000 0.203 57 K C 1.465 178.105 176.600 0.066 0.000 1.050 57 K CA 1.135 57.445 56.287 0.038 0.000 0.945 57 K CB -0.023 32.495 32.500 0.030 0.000 0.732 57 K HN 0.341 nan 8.250 nan 0.000 0.451 58 I N -2.710 117.898 120.570 0.063 0.000 3.877 58 I HA 0.248 4.418 4.170 0.001 0.000 0.332 58 I C -0.725 175.396 176.117 0.007 0.000 1.525 58 I CA -0.666 60.686 61.300 0.086 0.000 1.146 58 I CB 0.241 38.297 38.000 0.093 0.000 1.137 58 I HN -0.074 nan 8.210 nan 0.000 0.424 59 R N 1.205 121.709 120.500 0.007 0.000 3.516 59 R HA -0.117 4.224 4.340 0.001 0.000 0.271 59 R C -0.488 175.706 176.300 -0.175 0.000 1.098 59 R CA 0.633 56.712 56.100 -0.035 0.000 0.732 59 R CB -2.107 28.256 30.300 0.105 0.000 1.152 59 R HN 0.557 nan 8.270 nan 0.000 0.455 60 I N 0.430 120.902 120.570 -0.163 0.000 2.342 60 I HA 0.098 4.268 4.170 0.001 0.000 0.291 60 I C 0.774 176.818 176.117 -0.121 0.000 1.010 60 I CA -0.121 61.074 61.300 -0.175 0.000 1.308 60 I CB 1.698 39.607 38.000 -0.152 0.000 1.400 60 I HN -0.035 nan 8.210 nan 0.000 0.488 61 T N 7.394 121.883 114.554 -0.108 0.000 2.738 61 T HA 0.435 4.785 4.350 0.001 0.000 0.298 61 T C 0.262 174.891 174.700 -0.118 0.000 0.962 61 T CA -0.341 61.712 62.100 -0.079 0.000 0.972 61 T CB 0.171 69.014 68.868 -0.043 0.000 0.928 61 T HN 0.268 nan 8.240 nan 0.000 0.474 62 I N 6.891 127.364 120.570 -0.162 0.000 2.533 62 I HA 0.127 4.298 4.170 0.001 0.000 0.284 62 I C -0.777 175.242 176.117 -0.162 0.000 1.109 62 I CA -1.721 59.441 61.300 -0.230 0.000 1.412 62 I CB 1.221 38.934 38.000 -0.479 0.000 1.396 62 I HN 0.467 nan 8.210 nan 0.000 0.543 63 P HA -0.038 nan 4.420 nan 0.000 0.245 63 P C -0.584 176.644 177.300 -0.120 0.000 1.212 63 P CA 0.936 63.874 63.100 -0.270 0.000 0.774 63 P CB 0.152 31.639 31.700 -0.355 0.000 0.999 64 Y N 0.020 120.434 120.300 0.190 0.000 2.549 64 Y HA 0.371 4.921 4.550 0.001 0.000 0.339 64 Y C 1.383 177.473 175.900 0.317 0.000 1.053 64 Y CA -1.971 56.260 58.100 0.217 0.000 1.105 64 Y CB 0.158 38.750 38.460 0.220 0.000 1.258 64 Y HN -0.277 nan 8.280 nan 0.000 0.478 65 T N -2.029 112.769 114.554 0.407 0.000 2.828 65 T HA 0.242 4.593 4.350 0.001 0.000 0.290 65 T C 0.879 175.747 174.700 0.280 0.000 1.019 65 T CA -0.747 61.511 62.100 0.264 0.000 1.031 65 T CB 0.878 69.833 68.868 0.144 0.000 1.001 65 T HN 0.640 nan 8.240 nan 0.000 0.531 66 K N 0.440 120.836 120.400 -0.007 0.000 2.152 66 K HA -0.130 4.191 4.320 0.001 0.000 0.206 66 K C 1.663 178.334 176.600 0.119 0.000 1.048 66 K CA 1.559 57.785 56.287 -0.101 0.000 0.933 66 K CB -0.124 32.168 32.500 -0.347 0.000 0.721 66 K HN 0.589 nan 8.250 nan 0.000 0.447 67 D N 0.738 121.188 120.400 0.083 0.000 2.123 67 D HA -0.135 4.506 4.640 0.001 0.000 0.200 67 D C 1.787 178.177 176.300 0.151 0.000 0.976 67 D CA 1.040 55.096 54.000 0.094 0.000 0.831 67 D CB 0.047 40.865 40.800 0.029 0.000 0.974 67 D HN 0.163 nan 8.370 nan 0.000 0.469 68 K N -0.259 120.230 120.400 0.149 0.000 2.097 68 K HA -0.138 4.183 4.320 0.001 0.000 0.205 68 K C 2.093 178.759 176.600 0.109 0.000 1.050 68 K CA 0.607 56.947 56.287 0.087 0.000 0.938 68 K CB -0.200 32.323 32.500 0.039 0.000 0.718 68 K HN -0.045 nan 8.250 nan 0.000 0.442 69 F N 1.528 121.566 119.950 0.147 0.000 2.134 69 F HA -0.250 4.277 4.527 0.001 0.000 0.299 69 F C 2.541 178.378 175.800 0.061 0.000 1.097 69 F CA 1.878 59.968 58.000 0.150 0.000 1.264 69 F CB -0.420 38.752 39.000 0.285 0.000 1.001 69 F HN 0.267 nan 8.300 nan 0.000 0.479 70 H N -0.299 118.927 119.070 0.260 0.000 2.353 70 H HA -0.151 4.405 4.556 0.001 0.000 0.300 70 H C 2.112 177.494 175.328 0.090 0.000 1.090 70 H CA 1.770 57.905 56.048 0.144 0.000 1.327 70 H CB -0.051 29.761 29.762 0.084 0.000 1.383 70 H HN 0.206 nan 8.280 nan 0.000 0.508 71 Q N 0.770 120.653 119.800 0.137 0.000 2.084 71 Q HA -0.085 4.255 4.340 0.001 0.000 0.202 71 Q C 2.919 178.919 176.000 0.000 0.000 0.978 71 Q CA 0.862 56.711 55.803 0.076 0.000 0.844 71 Q CB -0.391 28.383 28.738 0.059 0.000 0.898 71 Q HN 0.524 nan 8.270 nan 0.000 0.426 72 L N -0.048 121.127 121.223 -0.080 0.000 2.046 72 L HA -0.190 4.151 4.340 0.001 0.000 0.208 72 L C 2.372 179.154 176.870 -0.147 0.000 1.077 72 L CA 0.832 55.578 54.840 -0.156 0.000 0.747 72 L CB -0.546 41.332 42.059 -0.301 0.000 0.896 72 L HN 0.201 nan 8.230 nan 0.000 0.432 73 L N -1.134 119.996 121.223 -0.154 0.000 2.046 73 L HA -0.260 4.080 4.340 0.001 0.000 0.208 73 L C 2.729 179.533 176.870 -0.111 0.000 1.077 73 L CA 1.332 56.077 54.840 -0.159 0.000 0.747 73 L CB -0.974 40.967 42.059 -0.196 0.000 0.896 73 L HN 0.431 nan 8.230 nan 0.000 0.432 74 H N 0.837 119.793 119.070 -0.190 0.000 2.321 74 H HA -0.175 4.381 4.556 0.001 0.000 0.300 74 H C 2.000 177.276 175.328 -0.086 0.000 1.087 74 H CA 1.927 57.891 56.048 -0.139 0.000 1.319 74 H CB 0.295 29.970 29.762 -0.144 0.000 1.379 74 H HN 0.420 nan 8.280 nan 0.000 0.501 75 E N 0.166 120.258 120.200 -0.179 0.000 2.110 75 E HA -0.162 4.188 4.350 0.001 0.000 0.193 75 E C 2.364 178.856 176.600 -0.181 0.000 0.988 75 E CA 0.835 57.120 56.400 -0.193 0.000 0.804 75 E CB -0.010 29.625 29.700 -0.109 0.000 0.745 75 E HN 0.263 nan 8.360 nan 0.000 0.458 76 L N 0.551 121.696 121.223 -0.128 0.000 2.046 76 L HA -0.153 4.188 4.340 0.001 0.000 0.208 76 L C 2.203 179.028 176.870 -0.075 0.000 1.077 76 L CA 1.324 56.122 54.840 -0.069 0.000 0.747 76 L CB -0.255 41.787 42.059 -0.028 0.000 0.896 76 L HN -0.055 nan 8.230 nan 0.000 0.432 77 V N 0.669 120.516 119.914 -0.112 0.000 2.343 77 V HA -0.276 3.844 4.120 0.001 0.000 0.247 77 V C 2.558 178.580 176.094 -0.120 0.000 1.051 77 V CA 2.024 64.269 62.300 -0.091 0.000 1.036 77 V CB -0.802 30.970 31.823 -0.086 0.000 0.654 77 V HN 0.722 nan 8.190 nan 0.000 0.451 78 E N -0.537 119.535 120.200 -0.213 0.000 2.216 78 E HA -0.161 4.190 4.350 0.001 0.000 0.192 78 E C 1.992 178.501 176.600 -0.152 0.000 0.988 78 E CA 0.572 56.863 56.400 -0.181 0.000 0.834 78 E CB -0.232 29.324 29.700 -0.239 0.000 0.772 78 E HN 0.370 nan 8.360 nan 0.000 0.479 79 K N 1.184 121.473 120.400 -0.184 0.000 2.097 79 K HA -0.070 4.250 4.320 0.001 0.000 0.206 79 K C 1.272 177.785 176.600 -0.145 0.000 1.049 79 K CA 1.262 57.389 56.287 -0.267 0.000 0.933 79 K CB -0.292 31.962 32.500 -0.411 0.000 0.717 79 K HN 0.237 nan 8.250 nan 0.000 0.442 80 N N 0.755 119.439 118.700 -0.028 0.000 2.412 80 N HA -0.029 4.711 4.740 0.001 0.000 0.184 80 N C -0.735 174.792 175.510 0.028 0.000 1.101 80 N CA 0.019 53.107 53.050 0.063 0.000 0.881 80 N CB 0.285 38.823 38.487 0.086 0.000 0.969 80 N HN 0.136 nan 8.380 nan 0.000 0.459 81 E N -0.088 120.105 120.200 -0.011 0.000 2.297 81 E HA -0.223 4.127 4.350 0.001 0.000 0.228 81 E C -0.886 175.715 176.600 0.003 0.000 1.213 81 E CA -0.062 56.333 56.400 -0.008 0.000 0.712 81 E CB -1.472 28.229 29.700 0.003 0.000 1.202 81 E HN 0.253 nan 8.360 nan 0.000 0.376 82 L N 0.947 122.169 121.223 -0.000 0.000 2.360 82 L HA 0.153 4.493 4.340 0.001 0.000 0.276 82 L C 1.036 177.913 176.870 0.010 0.000 1.121 82 L CA 0.563 55.405 54.840 0.004 0.000 0.845 82 L CB 0.713 42.772 42.059 0.000 0.000 1.143 82 L HN 0.230 nan 8.230 nan 0.000 0.452 83 N N 2.314 121.022 118.700 0.014 0.000 2.349 83 N HA 0.083 4.824 4.740 0.001 0.000 0.216 83 N C -0.457 175.071 175.510 0.029 0.000 1.025 83 N CA 0.488 53.554 53.050 0.027 0.000 1.074 83 N CB 0.474 38.977 38.487 0.028 0.000 1.323 83 N HN 0.648 nan 8.380 nan 0.000 0.560 84 T N 0.244 114.810 114.554 0.021 0.000 2.779 84 T HA 0.662 5.012 4.350 0.001 0.000 0.280 84 T C -0.030 174.652 174.700 -0.030 0.000 0.987 84 T CA -0.450 61.650 62.100 -0.000 0.000 0.966 84 T CB 1.523 70.413 68.868 0.037 0.000 0.933 84 T HN 0.629 nan 8.240 nan 0.000 0.442 85 G N 2.386 111.148 108.800 -0.063 0.000 2.512 85 G HA2 0.478 4.439 3.960 0.001 0.000 0.181 85 G HA3 0.478 4.439 3.960 0.001 0.000 0.181 85 G C -1.651 173.243 174.900 -0.010 0.000 1.173 85 G CA -0.540 44.523 45.100 -0.061 0.000 0.988 85 G HN 1.038 nan 8.290 nan 0.000 0.485 86 H N -1.499 117.567 119.070 -0.007 0.000 3.017 86 H HA 0.795 5.352 4.556 0.001 0.000 0.346 86 H C -1.198 174.149 175.328 0.032 0.000 1.286 86 H CA -1.136 54.913 56.048 0.003 0.000 1.120 86 H CB 1.201 30.967 29.762 0.007 0.000 1.860 86 H HN 0.581 nan 8.280 nan 0.000 0.542 87 I N 1.594 122.307 120.570 0.238 0.000 2.404 87 I HA 0.272 4.442 4.170 0.001 0.000 0.293 87 I C -1.216 175.074 176.117 0.289 0.000 0.992 87 I CA -1.010 60.422 61.300 0.221 0.000 1.149 87 I CB 1.406 39.552 38.000 0.243 0.000 1.315 87 I HN 0.566 nan 8.210 nan 0.000 0.446 88 Y N 8.055 128.368 120.300 0.022 0.000 2.377 88 Y HA 0.716 5.266 4.550 0.001 0.000 0.339 88 Y C -1.349 174.627 175.900 0.126 0.000 1.011 88 Y CA -1.097 56.960 58.100 -0.072 0.000 1.093 88 Y CB 1.278 39.519 38.460 -0.366 0.000 1.201 88 Y HN 0.418 nan 8.280 nan 0.000 0.455 89 F N 3.251 122.811 119.950 -0.649 0.000 2.628 89 F HA 0.606 5.133 4.527 0.001 0.000 0.309 89 F C -1.618 173.984 175.800 -0.330 0.000 1.108 89 F CA -1.081 56.749 58.000 -0.283 0.000 0.971 89 F CB 1.244 40.281 39.000 0.061 0.000 1.279 89 F HN 0.582 nan 8.300 nan 0.000 0.441 90 Q N 1.137 120.981 119.800 0.074 0.000 2.456 90 Q HA 0.910 5.251 4.340 0.001 0.000 0.283 90 Q C -2.215 173.915 176.000 0.216 0.000 1.084 90 Q CA -1.313 54.552 55.803 0.104 0.000 0.801 90 Q CB 3.072 31.909 28.738 0.165 0.000 1.434 90 Q HN 0.624 nan 8.270 nan 0.000 0.419 91 V N 1.284 121.293 119.914 0.159 0.000 2.588 91 V HA 0.646 4.766 4.120 0.001 0.000 0.304 91 V C -0.275 175.873 176.094 0.090 0.000 1.042 91 V CA -0.278 62.100 62.300 0.129 0.000 0.877 91 V CB 1.707 33.570 31.823 0.065 0.000 0.996 91 V HN 1.028 nan 8.190 nan 0.000 0.425 92 T N 0.970 115.575 114.554 0.085 0.000 2.940 92 T HA 0.468 4.819 4.350 0.001 0.000 0.288 92 T C 0.764 175.476 174.700 0.020 0.000 1.045 92 T CA -0.692 61.447 62.100 0.065 0.000 1.018 92 T CB 2.038 70.966 68.868 0.101 0.000 1.151 92 T HN 0.507 nan 8.240 nan 0.000 0.529 93 R N 0.054 120.550 120.500 -0.008 0.000 2.189 93 R HA 0.308 4.648 4.340 0.001 0.000 0.223 93 R C 1.068 177.356 176.300 -0.020 0.000 1.092 93 R CA 1.234 57.297 56.100 -0.063 0.000 0.989 93 R CB -0.734 29.491 30.300 -0.126 0.000 0.876 93 R HN 1.106 nan 8.270 nan 0.000 0.457 94 G N -1.527 107.293 108.800 0.033 0.000 2.343 94 G HA2 -0.149 3.812 3.960 0.001 0.000 0.465 94 G HA3 -0.149 3.812 3.960 0.001 0.000 0.465 94 G C -1.147 173.799 174.900 0.076 0.000 1.282 94 G CA -0.664 44.465 45.100 0.048 0.000 0.996 94 G HN 0.058 nan 8.290 nan 0.000 0.521 95 T N 0.663 115.262 114.554 0.074 0.000 2.767 95 T HA 0.727 5.078 4.350 0.001 0.000 0.284 95 T C -0.050 174.695 174.700 0.075 0.000 0.973 95 T CA 0.378 62.529 62.100 0.085 0.000 0.996 95 T CB 1.339 70.255 68.868 0.079 0.000 0.927 95 T HN 1.131 nan 8.240 nan 0.000 0.456 96 S N 3.063 118.817 115.700 0.091 0.000 2.537 96 S HA 0.548 5.018 4.470 0.001 0.000 0.271 96 S C -2.840 171.819 174.600 0.099 0.000 1.148 96 S CA -1.449 56.802 58.200 0.085 0.000 0.868 96 S CB 1.421 64.672 63.200 0.085 0.000 1.115 96 S HN 0.415 nan 8.310 nan 0.000 0.461 97 P HA -0.003 nan 4.420 nan 0.000 0.260 97 P C -0.489 176.882 177.300 0.119 0.000 1.172 97 P CA 0.020 63.172 63.100 0.086 0.000 0.760 97 P CB 0.037 31.778 31.700 0.068 0.000 0.773 98 R N 2.690 123.268 120.500 0.130 0.000 2.485 98 R HA 0.246 4.587 4.340 0.001 0.000 0.304 98 R C -0.454 175.975 176.300 0.215 0.000 0.934 98 R CA 0.540 56.757 56.100 0.196 0.000 1.102 98 R CB -0.410 29.954 30.300 0.106 0.000 0.906 98 R HN 0.635 nan 8.270 nan 0.000 0.407 99 A N 3.708 126.696 122.820 0.281 0.000 2.577 99 A HA 0.255 4.575 4.320 0.001 0.000 0.297 99 A C -0.797 176.830 177.584 0.072 0.000 1.060 99 A CA -0.838 51.326 52.037 0.212 0.000 0.697 99 A CB 1.009 20.085 19.000 0.126 0.000 1.281 99 A HN 0.892 nan 8.150 nan 0.000 0.402 100 H N 0.892 119.926 119.070 -0.059 0.000 2.389 100 H HA -0.060 4.496 4.556 0.001 0.000 0.299 100 H C 1.610 176.780 175.328 -0.264 0.000 1.081 100 H CA 2.049 57.897 56.048 -0.332 0.000 1.345 100 H CB 0.211 29.895 29.762 -0.129 0.000 1.393 100 H HN 0.717 nan 8.280 nan 0.000 0.520 101 Q N 1.255 121.054 119.800 -0.002 0.000 2.368 101 Q HA -0.025 4.315 4.340 0.001 0.000 0.237 101 Q C -0.478 175.567 176.000 0.075 0.000 0.987 101 Q CA -0.376 55.396 55.803 -0.052 0.000 0.896 101 Q CB 0.321 29.007 28.738 -0.086 0.000 1.241 101 Q HN 0.112 nan 8.270 nan 0.000 0.485 102 F N 1.074 120.987 119.950 -0.062 0.000 2.553 102 F HA 0.179 4.707 4.527 0.001 0.000 0.356 102 F C -1.548 174.237 175.800 -0.025 0.000 1.142 102 F CA -2.194 55.776 58.000 -0.050 0.000 1.322 102 F CB -1.200 37.782 39.000 -0.030 0.000 1.126 102 F HN 0.400 nan 8.300 nan 0.000 0.599 103 P HA -0.091 nan 4.420 nan 0.000 0.251 103 P C 0.836 178.196 177.300 0.099 0.000 1.154 103 P CA 0.625 63.787 63.100 0.104 0.000 0.805 103 P CB 0.118 31.862 31.700 0.073 0.000 0.759 104 E N 2.735 122.979 120.200 0.074 0.000 2.265 104 E HA -0.200 4.151 4.350 0.001 0.000 0.196 104 E C 0.651 177.279 176.600 0.047 0.000 0.996 104 E CA 0.591 57.024 56.400 0.055 0.000 0.832 104 E CB 0.111 29.833 29.700 0.037 0.000 0.756 104 E HN 0.597 nan 8.360 nan 0.000 0.491 105 N N -1.302 117.426 118.700 0.047 0.000 2.476 105 N HA 0.067 4.807 4.740 0.001 0.000 0.287 105 N C -0.664 174.869 175.510 0.038 0.000 1.262 105 N CA -0.508 52.565 53.050 0.038 0.000 0.980 105 N CB 0.821 39.329 38.487 0.035 0.000 1.163 105 N HN -0.245 nan 8.380 nan 0.000 0.592 106 T N -0.164 114.407 114.554 0.028 0.000 2.833 106 T HA 0.421 4.772 4.350 0.001 0.000 0.297 106 T C -1.302 173.407 174.700 0.014 0.000 1.015 106 T CA -0.605 61.508 62.100 0.022 0.000 0.963 106 T CB -0.054 68.825 68.868 0.018 0.000 0.955 106 T HN 0.296 nan 8.240 nan 0.000 0.449 107 V N 5.950 125.871 119.914 0.011 0.000 2.612 107 V HA 0.505 4.626 4.120 0.001 0.000 0.301 107 V C 0.133 176.222 176.094 -0.010 0.000 1.046 107 V CA -0.877 61.427 62.300 0.007 0.000 0.946 107 V CB 1.952 33.786 31.823 0.018 0.000 1.003 107 V HN 0.768 nan 8.190 nan 0.000 0.459 108 K N 4.577 124.970 120.400 -0.012 0.000 2.205 108 K HA 0.410 4.731 4.320 0.001 0.000 0.279 108 K C -2.537 174.046 176.600 -0.029 0.000 1.027 108 K CA -1.443 54.826 56.287 -0.030 0.000 0.932 108 K CB 0.817 33.299 32.500 -0.029 0.000 1.032 108 K HN 0.399 nan 8.250 nan 0.000 0.466 109 P HA -0.025 nan 4.420 nan 0.000 0.267 109 P C -0.880 176.426 177.300 0.009 0.000 1.200 109 P CA -0.250 62.828 63.100 -0.036 0.000 0.772 109 P CB 0.549 32.202 31.700 -0.077 0.000 0.855 110 V N 4.694 124.647 119.914 0.065 0.000 2.394 110 V HA 0.326 4.446 4.120 0.001 0.000 0.282 110 V C 0.424 176.621 176.094 0.172 0.000 1.031 110 V CA -0.291 62.090 62.300 0.135 0.000 0.881 110 V CB 0.859 32.791 31.823 0.181 0.000 0.982 110 V HN 0.386 nan 8.190 nan 0.000 0.451 111 I N 5.800 126.504 120.570 0.223 0.000 2.404 111 I HA 0.507 4.677 4.170 0.001 0.000 0.293 111 I C -0.789 175.522 176.117 0.323 0.000 0.992 111 I CA -0.478 60.978 61.300 0.261 0.000 1.149 111 I CB 1.764 39.910 38.000 0.244 0.000 1.315 111 I HN 0.329 nan 8.210 nan 0.000 0.446 112 I N 4.509 125.268 120.570 0.315 0.000 2.582 112 I HA 0.610 4.780 4.170 0.001 0.000 0.292 112 I C 0.091 176.432 176.117 0.374 0.000 1.066 112 I CA -0.288 61.205 61.300 0.323 0.000 1.053 112 I CB 1.875 40.048 38.000 0.288 0.000 1.241 112 I HN 0.655 nan 8.210 nan 0.000 0.421 113 G N 5.724 114.743 108.800 0.365 0.000 2.719 113 G HA2 0.725 4.686 3.960 0.001 0.000 0.298 113 G HA3 0.725 4.686 3.960 0.001 0.000 0.298 113 G C -1.863 173.281 174.900 0.407 0.000 1.411 113 G CA -0.383 44.937 45.100 0.367 0.000 0.991 113 G HN 0.575 nan 8.290 nan 0.000 0.509 114 Y N -1.275 119.186 120.300 0.268 0.000 2.725 114 Y HA 0.846 5.396 4.550 0.001 0.000 0.333 114 Y C -0.160 175.847 175.900 0.179 0.000 1.242 114 Y CA -1.005 57.202 58.100 0.178 0.000 1.059 114 Y CB 1.050 39.585 38.460 0.125 0.000 1.306 114 Y HN 0.811 nan 8.280 nan 0.000 0.454 115 T N -0.510 114.185 114.554 0.235 0.000 2.942 115 T HA 0.760 5.110 4.350 0.001 0.000 0.289 115 T C -1.201 173.527 174.700 0.046 0.000 1.044 115 T CA -0.853 61.293 62.100 0.076 0.000 1.023 115 T CB 2.131 71.035 68.868 0.059 0.000 1.123 115 T HN 0.920 nan 8.240 nan 0.000 0.512 116 K N 0.821 121.124 120.400 -0.161 0.000 2.581 116 K HA 0.316 4.637 4.320 0.001 0.000 0.249 116 K C -0.801 175.655 176.600 -0.239 0.000 0.966 116 K CA -0.403 55.762 56.287 -0.204 0.000 0.811 116 K CB 1.609 33.912 32.500 -0.327 0.000 1.223 116 K HN 0.612 nan 8.250 nan 0.000 0.438 117 E N 2.823 122.961 120.200 -0.103 0.000 2.414 117 E HA 0.008 4.359 4.350 0.001 0.000 0.263 117 E C -0.719 175.848 176.600 -0.055 0.000 1.000 117 E CA 0.393 56.755 56.400 -0.063 0.000 0.914 117 E CB 0.650 30.338 29.700 -0.021 0.000 0.948 117 E HN 0.614 nan 8.360 nan 0.000 0.444 118 N N 3.447 122.133 118.700 -0.023 0.000 3.261 118 N HA 0.080 4.821 4.740 0.001 0.000 0.227 118 N C -2.854 172.681 175.510 0.041 0.000 1.338 118 N CA -0.868 52.199 53.050 0.028 0.000 0.833 118 N CB 1.483 40.015 38.487 0.075 0.000 1.606 118 N HN 0.135 nan 8.380 nan 0.000 0.649 119 P HA 0.084 nan 4.420 nan 0.000 0.271 119 P C -0.447 176.896 177.300 0.072 0.000 1.233 119 P CA -0.080 63.053 63.100 0.055 0.000 0.789 119 P CB 1.129 32.859 31.700 0.050 0.000 0.951 120 R N 1.474 122.030 120.500 0.094 0.000 2.679 120 R HA 0.116 4.457 4.340 0.001 0.000 0.268 120 R C -1.440 174.906 176.300 0.077 0.000 1.044 120 R CA -0.978 55.189 56.100 0.113 0.000 1.105 120 R CB -0.490 29.903 30.300 0.155 0.000 0.989 120 R HN 0.444 nan 8.270 nan 0.000 0.447 121 P HA 0.060 nan 4.420 nan 0.000 0.214 121 P C 0.436 177.735 177.300 -0.001 0.000 1.826 121 P CA 0.088 63.206 63.100 0.031 0.000 0.977 121 P CB 0.132 31.849 31.700 0.028 0.000 1.930 122 L N 0.115 121.344 121.223 0.011 0.000 2.079 122 L HA -0.181 4.159 4.340 0.001 0.000 0.210 122 L C 2.553 179.409 176.870 -0.023 0.000 1.081 122 L CA 1.606 56.445 54.840 -0.002 0.000 0.752 122 L CB -0.589 41.475 42.059 0.009 0.000 0.896 122 L HN 0.269 nan 8.230 nan 0.000 0.433 123 E N 0.330 120.515 120.200 -0.024 0.000 2.106 123 E HA -0.216 4.134 4.350 0.001 0.000 0.192 123 E C 1.828 178.391 176.600 -0.062 0.000 0.984 123 E CA 1.083 57.462 56.400 -0.034 0.000 0.806 123 E CB 0.167 29.852 29.700 -0.025 0.000 0.750 123 E HN 0.460 nan 8.360 nan 0.000 0.458 124 N N 0.608 119.252 118.700 -0.093 0.000 2.142 124 N HA -0.119 4.621 4.740 0.001 0.000 0.186 124 N C 1.991 177.423 175.510 -0.129 0.000 1.023 124 N CA 0.877 53.832 53.050 -0.158 0.000 0.852 124 N CB -0.261 38.058 38.487 -0.281 0.000 0.998 124 N HN 0.230 nan 8.380 nan 0.000 0.424 125 L N 0.889 122.052 121.223 -0.100 0.000 2.093 125 L HA -0.103 4.237 4.340 0.001 0.000 0.208 125 L C 1.983 178.809 176.870 -0.075 0.000 1.085 125 L CA 1.176 55.961 54.840 -0.091 0.000 0.755 125 L CB -0.408 41.606 42.059 -0.075 0.000 0.904 125 L HN 0.185 nan 8.230 nan 0.000 0.435 126 E N 0.050 120.214 120.200 -0.059 0.000 2.046 126 E HA -0.134 4.217 4.350 0.001 0.000 0.190 126 E C 2.117 178.691 176.600 -0.044 0.000 0.982 126 E CA 0.773 57.144 56.400 -0.047 0.000 0.800 126 E CB 0.127 29.805 29.700 -0.036 0.000 0.756 126 E HN 0.284 nan 8.360 nan 0.000 0.449 127 K N -0.117 120.255 120.400 -0.046 0.000 2.211 127 K HA 0.132 4.453 4.320 0.001 0.000 0.201 127 K C 0.957 177.534 176.600 -0.039 0.000 1.052 127 K CA 0.825 57.088 56.287 -0.039 0.000 0.973 127 K CB 0.548 33.026 32.500 -0.037 0.000 0.766 127 K HN 0.221 nan 8.250 nan 0.000 0.466 128 G N 0.982 109.749 108.800 -0.056 0.000 2.756 128 G HA2 -0.170 3.790 3.960 0.001 0.000 0.678 128 G HA3 -0.170 3.790 3.960 0.001 0.000 0.678 128 G C -0.430 174.432 174.900 -0.063 0.000 1.349 128 G CA -0.399 44.672 45.100 -0.049 0.000 0.847 128 G HN 0.298 nan 8.290 nan 0.000 0.548 129 V N -3.391 116.495 119.914 -0.047 0.000 3.167 129 V HA 0.957 5.077 4.120 0.001 0.000 0.310 129 V C 0.015 176.119 176.094 0.016 0.000 1.207 129 V CA -1.209 61.071 62.300 -0.034 0.000 1.059 129 V CB 1.934 33.711 31.823 -0.077 0.000 1.079 129 V HN 1.011 nan 8.190 nan 0.000 0.446 130 K N 0.807 121.230 120.400 0.037 0.000 2.110 130 K HA 0.886 5.207 4.320 0.001 0.000 0.263 130 K C -0.365 176.262 176.600 0.044 0.000 0.975 130 K CA 0.014 56.316 56.287 0.025 0.000 0.895 130 K CB 1.857 34.366 32.500 0.015 0.000 1.060 130 K HN 1.188 nan 8.250 nan 0.000 0.448 131 A N 0.926 123.738 122.820 -0.013 0.000 2.532 131 A HA 0.719 5.040 4.320 0.001 0.000 0.290 131 A C -1.113 176.394 177.584 -0.128 0.000 1.143 131 A CA -0.603 51.409 52.037 -0.042 0.000 0.728 131 A CB 2.108 21.073 19.000 -0.060 0.000 1.317 131 A HN 0.537 nan 8.150 nan 0.000 0.414 132 T N -0.223 114.251 114.554 -0.134 0.000 2.909 132 T HA 0.623 4.973 4.350 0.001 0.000 0.299 132 T C -1.559 173.067 174.700 -0.123 0.000 1.073 132 T CA -0.316 61.702 62.100 -0.137 0.000 0.999 132 T CB 0.260 69.120 68.868 -0.014 0.000 1.098 132 T HN 0.362 nan 8.240 nan 0.000 0.477 133 F N 3.137 123.137 119.950 0.084 0.000 2.427 133 F HA 0.592 5.119 4.527 0.000 0.000 0.352 133 F C 0.363 176.276 175.800 0.188 0.000 1.100 133 F CA -0.461 57.621 58.000 0.137 0.000 1.191 133 F CB 1.142 40.171 39.000 0.049 0.000 1.128 133 F HN 0.196 nan 8.300 nan 0.000 0.533 134 V N 3.024 123.175 119.914 0.395 0.000 2.709 134 V HA 0.230 4.350 4.120 0.001 0.000 0.308 134 V C -0.212 175.879 176.094 -0.004 0.000 1.062 134 V CA -1.228 61.185 62.300 0.187 0.000 0.901 134 V CB 1.927 33.809 31.823 0.098 0.000 1.003 134 V HN 0.676 nan 8.190 nan 0.000 0.425 135 E N 2.328 122.420 120.200 -0.179 0.000 2.373 135 E HA 0.079 4.430 4.350 0.001 0.000 0.267 135 E C -0.809 175.651 176.600 -0.234 0.000 1.032 135 E CA -0.345 55.771 56.400 -0.474 0.000 0.889 135 E CB 0.783 30.296 29.700 -0.312 0.000 0.984 135 E HN 0.686 nan 8.360 nan 0.000 0.425 136 D N 3.894 124.148 120.400 -0.242 0.000 2.295 136 D HA 0.086 4.727 4.640 0.001 0.000 0.248 136 D C 0.430 176.686 176.300 -0.075 0.000 1.154 136 D CA -0.169 53.762 54.000 -0.115 0.000 0.857 136 D CB 0.517 41.254 40.800 -0.106 0.000 1.117 136 D HN 0.495 nan 8.370 nan 0.000 0.468 137 I N 0.389 120.939 120.570 -0.034 0.000 4.009 137 I HA 0.328 4.499 4.170 0.001 0.000 0.331 137 I C 0.607 176.743 176.117 0.033 0.000 1.462 137 I CA -0.741 60.555 61.300 -0.007 0.000 1.117 137 I CB 0.232 38.227 38.000 -0.008 0.000 1.091 137 I HN -0.084 nan 8.210 nan 0.000 0.410 138 R N 1.883 122.415 120.500 0.054 0.000 2.652 138 R HA 0.194 4.534 4.340 0.001 0.000 0.271 138 R C -0.081 176.350 176.300 0.219 0.000 1.129 138 R CA -0.596 55.582 56.100 0.131 0.000 1.200 138 R CB 0.271 30.662 30.300 0.152 0.000 1.146 138 R HN 0.440 nan 8.270 nan 0.000 0.581 139 W N 1.129 122.427 121.300 -0.003 0.000 1.975 139 W HA 0.070 4.730 4.660 0.001 0.000 0.359 139 W C -0.004 176.513 176.519 -0.004 0.000 1.363 139 W CA -0.706 56.641 57.345 0.002 0.000 1.376 139 W CB -0.318 29.151 29.460 0.015 0.000 1.231 139 W HN 0.441 nan 8.180 nan 0.000 0.641 140 L N 1.746 122.877 121.223 -0.152 0.000 2.611 140 L HA 0.175 4.515 4.340 0.001 0.000 0.229 140 L C 1.414 177.966 176.870 -0.530 0.000 1.137 140 L CA 0.233 54.909 54.840 -0.274 0.000 0.901 140 L CB -0.502 41.458 42.059 -0.165 0.000 1.098 140 L HN 0.240 nan 8.230 nan 0.000 0.456 141 R N -0.589 119.220 120.500 -1.152 0.000 3.220 141 R HA 0.206 4.546 4.340 0.001 0.000 0.324 141 R C 0.619 176.518 176.300 -0.667 0.000 1.283 141 R CA -0.106 55.373 56.100 -1.034 0.000 1.387 141 R CB 0.081 29.518 30.300 -1.437 0.000 1.413 141 R HN 0.185 nan 8.270 nan 0.000 0.610 142 C N 0.772 119.883 119.300 -0.316 0.000 2.449 142 C HA -0.064 4.396 4.460 0.001 0.000 0.283 142 C C 1.961 176.942 174.990 -0.014 0.000 1.453 142 C CA 0.550 59.553 59.018 -0.025 0.000 1.779 142 C CB -0.583 27.148 27.740 -0.014 0.000 1.779 142 C HN 0.595 nan 8.230 nan 0.000 0.546 143 D N 0.756 121.113 120.400 -0.072 0.000 2.348 143 D HA -0.048 4.593 4.640 0.001 0.000 0.216 143 D C 0.569 176.862 176.300 -0.011 0.000 0.970 143 D CA 0.667 54.641 54.000 -0.042 0.000 0.889 143 D CB -0.076 40.686 40.800 -0.062 0.000 0.912 143 D HN 0.427 nan 8.370 nan 0.000 0.524 144 I N 0.971 121.560 120.570 0.031 0.000 2.342 144 I HA 0.103 4.274 4.170 0.001 0.000 0.291 144 I C 0.664 176.850 176.117 0.115 0.000 1.010 144 I CA -0.698 60.654 61.300 0.086 0.000 1.308 144 I CB 1.495 39.606 38.000 0.184 0.000 1.400 144 I HN -0.295 nan 8.210 nan 0.000 0.488 145 K N 6.110 126.520 120.400 0.017 0.000 2.142 145 K HA 0.157 4.477 4.320 0.001 0.000 0.250 145 K C 0.114 176.739 176.600 0.042 0.000 1.148 145 K CA -0.203 56.047 56.287 -0.062 0.000 1.040 145 K CB 0.233 32.551 32.500 -0.302 0.000 1.569 145 K HN 0.778 nan 8.250 nan 0.000 0.361 146 S N 1.815 117.639 115.700 0.206 0.000 2.730 146 S HA 0.280 4.751 4.470 0.001 0.000 0.284 146 S C 0.981 175.749 174.600 0.280 0.000 1.153 146 S CA -0.921 57.413 58.200 0.224 0.000 0.995 146 S CB 0.905 64.207 63.200 0.172 0.000 1.058 146 S HN 0.513 nan 8.310 nan 0.000 0.552 147 L N 0.559 121.884 121.223 0.170 0.000 2.610 147 L HA 0.156 4.497 4.340 0.001 0.000 0.232 147 L C 0.684 177.543 176.870 -0.018 0.000 1.149 147 L CA 0.208 55.092 54.840 0.074 0.000 0.872 147 L CB -0.807 41.289 42.059 0.062 0.000 0.992 147 L HN 0.658 nan 8.230 nan 0.000 0.447 148 N N 1.189 119.840 118.700 -0.082 0.000 2.807 148 N HA 0.157 4.897 4.740 0.001 0.000 0.259 148 N C 0.313 175.745 175.510 -0.130 0.000 1.149 148 N CA -0.084 52.851 53.050 -0.191 0.000 1.042 148 N CB 0.594 38.805 38.487 -0.461 0.000 1.367 148 N HN 0.307 nan 8.380 nan 0.000 0.516 149 L N 1.927 123.108 121.223 -0.071 0.000 2.910 149 L HA 0.115 4.456 4.340 0.001 0.000 0.252 149 L C 1.570 178.415 176.870 -0.041 0.000 1.195 149 L CA -0.068 54.754 54.840 -0.030 0.000 1.003 149 L CB 0.258 42.304 42.059 -0.022 0.000 1.328 149 L HN 0.395 nan 8.230 nan 0.000 0.540 150 L N 0.553 121.740 121.223 -0.061 0.000 2.093 150 L HA 0.047 4.387 4.340 0.001 0.000 0.208 150 L C 2.277 179.127 176.870 -0.034 0.000 1.085 150 L CA 1.954 56.762 54.840 -0.053 0.000 0.755 150 L CB -0.754 41.267 42.059 -0.064 0.000 0.904 150 L HN 0.202 nan 8.230 nan 0.000 0.435 151 G N -1.023 107.764 108.800 -0.022 0.000 2.442 151 G HA2 -0.262 3.698 3.960 0.001 0.000 0.219 151 G HA3 -0.262 3.698 3.960 0.001 0.000 0.219 151 G C 1.574 176.474 174.900 -0.000 0.000 1.141 151 G CA 0.778 45.875 45.100 -0.004 0.000 0.763 151 G HN 0.596 nan 8.290 nan 0.000 0.554 152 A N 0.366 123.189 122.820 0.005 0.000 1.929 152 A HA 0.142 4.463 4.320 0.001 0.000 0.216 152 A C 2.673 180.250 177.584 -0.011 0.000 1.176 152 A CA 2.031 54.072 52.037 0.008 0.000 0.628 152 A CB -0.664 18.351 19.000 0.026 0.000 0.816 152 A HN 0.918 nan 8.150 nan 0.000 0.444 153 V N -0.993 118.906 119.914 -0.025 0.000 2.427 153 V HA -0.162 3.959 4.120 0.001 0.000 0.248 153 V C 2.158 178.231 176.094 -0.036 0.000 1.051 153 V CA 1.933 64.209 62.300 -0.040 0.000 1.048 153 V CB -0.776 31.015 31.823 -0.054 0.000 0.666 153 V HN 0.460 nan 8.190 nan 0.000 0.456 154 L N 0.757 121.964 121.223 -0.026 0.000 2.017 154 L HA -0.055 4.286 4.340 0.001 0.000 0.208 154 L C 3.123 179.989 176.870 -0.007 0.000 1.073 154 L CA 1.807 56.636 54.840 -0.018 0.000 0.745 154 L CB -1.111 40.938 42.059 -0.015 0.000 0.894 154 L HN 0.458 nan 8.230 nan 0.000 0.432 155 A N 0.387 123.205 122.820 -0.003 0.000 1.908 155 A HA -0.278 4.043 4.320 0.001 0.000 0.218 155 A C 2.322 179.910 177.584 0.007 0.000 1.181 155 A CA 2.215 54.257 52.037 0.008 0.000 0.627 155 A CB -0.430 18.576 19.000 0.011 0.000 0.818 155 A HN 0.265 nan 8.150 nan 0.000 0.445 156 K N -0.540 119.854 120.400 -0.010 0.000 2.097 156 K HA -0.155 4.166 4.320 0.001 0.000 0.205 156 K C 2.174 178.771 176.600 -0.005 0.000 1.050 156 K CA 1.719 57.993 56.287 -0.021 0.000 0.938 156 K CB -0.249 32.221 32.500 -0.049 0.000 0.718 156 K HN 0.401 nan 8.250 nan 0.000 0.442 157 Q N 1.107 120.895 119.800 -0.019 0.000 2.084 157 Q HA -0.167 4.173 4.340 0.001 0.000 0.202 157 Q C 1.871 177.901 176.000 0.049 0.000 0.978 157 Q CA 2.120 57.916 55.803 -0.012 0.000 0.844 157 Q CB -0.210 28.509 28.738 -0.031 0.000 0.898 157 Q HN 0.533 nan 8.270 nan 0.000 0.426 158 E N -0.996 119.226 120.200 0.037 0.000 2.077 158 E HA -0.206 4.144 4.350 0.001 0.000 0.193 158 E C 1.724 178.359 176.600 0.058 0.000 0.989 158 E CA 1.049 57.477 56.400 0.047 0.000 0.800 158 E CB -0.234 29.488 29.700 0.038 0.000 0.746 158 E HN 0.450 nan 8.360 nan 0.000 0.452 159 A N 1.206 124.060 122.820 0.055 0.000 1.877 159 A HA -0.241 4.079 4.320 0.001 0.000 0.216 159 A C 2.204 179.831 177.584 0.071 0.000 1.186 159 A CA 1.736 53.802 52.037 0.049 0.000 0.620 159 A CB -1.021 17.996 19.000 0.029 0.000 0.822 159 A HN 0.524 nan 8.150 nan 0.000 0.443 160 H N -0.080 118.981 119.070 -0.014 0.000 2.421 160 H HA -0.085 4.471 4.556 0.001 0.000 0.298 160 H C 1.785 177.116 175.328 0.005 0.000 1.087 160 H CA 1.873 57.917 56.048 -0.007 0.000 1.330 160 H CB -0.043 29.707 29.762 -0.019 0.000 1.388 160 H HN 0.647 nan 8.280 nan 0.000 0.526 161 E N 0.258 120.536 120.200 0.129 0.000 2.204 161 E HA -0.094 4.256 4.350 0.001 0.000 0.194 161 E C 1.761 178.371 176.600 0.016 0.000 0.989 161 E CA 0.645 57.087 56.400 0.071 0.000 0.824 161 E CB 0.214 29.959 29.700 0.074 0.000 0.756 161 E HN 0.412 nan 8.360 nan 0.000 0.477 162 K N -0.929 119.478 120.400 0.013 0.000 2.404 162 K HA 0.092 4.413 4.320 0.001 0.000 0.194 162 K C 0.796 177.386 176.600 -0.016 0.000 1.023 162 K CA 0.443 56.733 56.287 0.004 0.000 1.094 162 K CB 0.883 33.392 32.500 0.015 0.000 0.841 162 K HN 0.197 nan 8.250 nan 0.000 0.523 163 G N 1.032 109.802 108.800 -0.050 0.000 2.143 163 G HA2 -0.263 3.697 3.960 0.001 0.000 0.249 163 G HA3 -0.263 3.697 3.960 0.001 0.000 0.249 163 G C 0.164 175.048 174.900 -0.027 0.000 0.981 163 G CA -0.146 44.914 45.100 -0.067 0.000 0.665 163 G HN 0.320 nan 8.290 nan 0.000 0.528 164 C N -0.833 118.464 119.300 -0.004 0.000 2.398 164 C HA 0.580 5.041 4.460 0.001 0.000 0.364 164 C C 1.592 176.635 174.990 0.089 0.000 1.219 164 C CA 0.090 59.134 59.018 0.042 0.000 2.312 164 C CB 0.834 28.590 27.740 0.027 0.000 2.428 164 C HN 0.426 nan 8.230 nan 0.000 0.564 165 Y N 0.831 121.135 120.300 0.007 0.000 2.365 165 Y HA 0.137 4.687 4.550 0.001 0.000 0.293 165 Y C 0.947 176.875 175.900 0.047 0.000 1.119 165 Y CA 1.524 59.642 58.100 0.031 0.000 1.203 165 Y CB 0.158 38.635 38.460 0.029 0.000 1.026 165 Y HN 0.766 nan 8.280 nan 0.000 0.549 166 E N 0.174 120.399 120.200 0.043 0.000 2.383 166 E HA 0.605 4.956 4.350 0.001 0.000 0.275 166 E C -1.613 174.994 176.600 0.012 0.000 0.918 166 E CA -0.730 55.648 56.400 -0.036 0.000 0.764 166 E CB 1.727 31.468 29.700 0.070 0.000 1.252 166 E HN 0.177 nan 8.360 nan 0.000 0.449 167 A N 4.190 127.013 122.820 0.006 0.000 2.274 167 A HA 0.605 4.926 4.320 0.001 0.000 0.309 167 A C -0.402 177.219 177.584 0.060 0.000 1.226 167 A CA -0.516 51.541 52.037 0.034 0.000 0.853 167 A CB 0.027 19.049 19.000 0.037 0.000 1.146 167 A HN 0.597 nan 8.150 nan 0.000 0.518 168 I N 3.818 124.440 120.570 0.087 0.000 2.304 168 I HA 0.182 4.352 4.170 0.001 0.000 0.291 168 I C -0.271 176.005 176.117 0.265 0.000 1.018 168 I CA -0.069 61.326 61.300 0.157 0.000 1.260 168 I CB 0.917 39.007 38.000 0.150 0.000 1.390 168 I HN 0.523 nan 8.210 nan 0.000 0.475 169 L N 7.145 128.464 121.223 0.160 0.000 2.395 169 L HA 0.420 4.761 4.340 0.001 0.000 0.269 169 L C -0.358 176.591 176.870 0.132 0.000 1.133 169 L CA -0.578 54.329 54.840 0.112 0.000 0.812 169 L CB 0.616 42.680 42.059 0.009 0.000 1.125 169 L HN 0.671 nan 8.230 nan 0.000 0.452 170 H N 0.203 119.273 119.070 0.001 0.000 2.894 170 H HA 0.715 5.271 4.556 0.001 0.000 0.367 170 H C -1.146 174.148 175.328 -0.057 0.000 1.144 170 H CA -1.117 54.895 56.048 -0.061 0.000 1.180 170 H CB 1.543 31.239 29.762 -0.110 0.000 1.758 170 H HN 0.457 nan 8.280 nan 0.000 0.541 171 R N 2.356 122.835 120.500 -0.036 0.000 2.514 171 R HA 0.269 4.609 4.340 0.001 0.000 0.296 171 R C -0.683 175.613 176.300 -0.008 0.000 1.012 171 R CA -0.590 55.472 56.100 -0.062 0.000 0.897 171 R CB 0.742 31.000 30.300 -0.070 0.000 1.184 171 R HN 1.082 nan 8.270 nan 0.000 0.440 172 N N 3.711 122.414 118.700 0.004 0.000 2.738 172 N HA -0.261 4.479 4.740 0.001 0.000 0.249 172 N C -0.965 174.555 175.510 0.016 0.000 1.047 172 N CA 1.019 54.074 53.050 0.009 0.000 0.707 172 N CB -0.645 37.841 38.487 -0.002 0.000 0.937 172 N HN 1.040 nan 8.380 nan 0.000 0.545 173 N N -2.299 116.430 118.700 0.049 0.000 2.857 173 N HA -0.173 4.567 4.740 0.001 0.000 0.242 173 N C -1.043 174.445 175.510 -0.036 0.000 0.983 173 N CA 1.888 54.939 53.050 0.001 0.000 0.934 173 N CB -0.903 37.562 38.487 -0.036 0.000 1.115 173 N HN 0.423 nan 8.380 nan 0.000 0.593 174 T N 0.566 115.117 114.554 -0.006 0.000 2.794 174 T HA 0.488 4.839 4.350 0.001 0.000 0.280 174 T C 0.400 175.059 174.700 -0.069 0.000 0.987 174 T CA -0.619 61.454 62.100 -0.046 0.000 0.993 174 T CB 2.070 70.931 68.868 -0.011 0.000 0.939 174 T HN -0.056 nan 8.240 nan 0.000 0.449 175 V N 4.603 124.405 119.914 -0.187 0.000 2.529 175 V HA 0.106 4.227 4.120 0.001 0.000 0.292 175 V C 1.613 177.550 176.094 -0.263 0.000 1.028 175 V CA 0.590 62.766 62.300 -0.206 0.000 1.074 175 V CB 0.509 32.111 31.823 -0.369 0.000 0.958 175 V HN 1.196 nan 8.190 nan 0.000 0.481 176 T N 2.318 116.739 114.554 -0.222 0.000 3.252 176 T HA 0.302 4.653 4.350 0.001 0.000 0.233 176 T C 0.311 174.823 174.700 -0.313 0.000 0.975 176 T CA 0.348 62.197 62.100 -0.418 0.000 1.318 176 T CB 0.289 68.947 68.868 -0.351 0.000 1.014 176 T HN 0.775 nan 8.240 nan 0.000 0.418 177 E N -0.189 119.914 120.200 -0.161 0.000 2.425 177 E HA 0.596 4.946 4.350 0.001 0.000 0.272 177 E C -0.511 176.085 176.600 -0.006 0.000 1.061 177 E CA -1.387 54.963 56.400 -0.083 0.000 0.877 177 E CB 0.638 30.290 29.700 -0.080 0.000 1.590 177 E HN 0.419 nan 8.360 nan 0.000 0.462 178 G N -0.320 108.498 108.800 0.030 0.000 2.522 178 G HA2 0.315 4.275 3.960 0.001 0.000 0.304 178 G HA3 0.315 4.275 3.960 0.001 0.000 0.304 178 G C 0.746 175.667 174.900 0.036 0.000 1.210 178 G CA -0.096 45.033 45.100 0.050 0.000 0.960 178 G HN 0.556 nan 8.290 nan 0.000 0.497 179 S N -1.494 114.222 115.700 0.028 0.000 2.442 179 S HA -0.083 4.387 4.470 0.001 0.000 0.236 179 S C 1.437 176.056 174.600 0.032 0.000 1.007 179 S CA 1.380 59.593 58.200 0.022 0.000 0.965 179 S CB -0.103 63.100 63.200 0.005 0.000 0.773 179 S HN 1.319 nan 8.310 nan 0.000 0.504 180 S N -0.041 115.680 115.700 0.034 0.000 2.949 180 S HA 0.535 5.005 4.470 0.001 0.000 0.246 180 S C -0.213 174.433 174.600 0.077 0.000 0.899 180 S CA -0.083 58.151 58.200 0.057 0.000 1.091 180 S CB -0.014 63.210 63.200 0.040 0.000 1.199 180 S HN 0.789 nan 8.310 nan 0.000 0.507 181 S N 0.527 116.277 115.700 0.084 0.000 2.615 181 S HA 0.622 5.093 4.470 0.001 0.000 0.269 181 S C -1.548 173.116 174.600 0.106 0.000 1.161 181 S CA -0.913 57.359 58.200 0.121 0.000 0.817 181 S CB 0.881 64.175 63.200 0.156 0.000 1.131 181 S HN 0.192 nan 8.310 nan 0.000 0.467 182 N N -0.123 118.663 118.700 0.143 0.000 2.489 182 N HA 0.654 5.394 4.740 0.001 0.000 0.284 182 N C -1.102 174.473 175.510 0.109 0.000 1.158 182 N CA -0.367 52.735 53.050 0.087 0.000 0.965 182 N CB 1.737 40.281 38.487 0.094 0.000 1.195 182 N HN 0.544 nan 8.380 nan 0.000 0.506 183 V N 1.780 121.681 119.914 -0.023 0.000 2.628 183 V HA 0.558 4.679 4.120 0.001 0.000 0.306 183 V C -0.925 175.111 176.094 -0.098 0.000 1.045 183 V CA -0.597 61.729 62.300 0.044 0.000 0.905 183 V CB 1.115 32.990 31.823 0.086 0.000 0.997 183 V HN 0.441 nan 8.190 nan 0.000 0.436 184 F N 1.326 121.166 119.950 -0.183 0.000 2.565 184 F HA 0.811 5.338 4.527 0.001 0.000 0.313 184 F C 0.582 176.186 175.800 -0.326 0.000 1.091 184 F CA -0.537 57.275 58.000 -0.314 0.000 0.915 184 F CB 2.440 40.874 39.000 -0.943 0.000 1.208 184 F HN 0.608 nan 8.300 nan 0.000 0.453 185 G N 2.422 111.193 108.800 -0.048 0.000 2.482 185 G HA2 0.760 4.720 3.960 0.001 0.000 0.317 185 G HA3 0.760 4.720 3.960 0.001 0.000 0.317 185 G C -1.541 173.352 174.900 -0.012 0.000 1.241 185 G CA -0.679 44.292 45.100 -0.215 0.000 0.967 185 G HN 0.554 nan 8.290 nan 0.000 0.482 186 I N 1.000 121.590 120.570 0.034 0.000 2.418 186 I HA 0.445 4.616 4.170 0.001 0.000 0.287 186 I C -0.222 175.930 176.117 0.058 0.000 1.008 186 I CA -0.611 60.739 61.300 0.084 0.000 1.104 186 I CB 2.214 40.292 38.000 0.129 0.000 1.264 186 I HN 0.190 nan 8.210 nan 0.000 0.438 187 K N 5.317 125.782 120.400 0.108 0.000 2.482 187 K HA 0.243 4.564 4.320 0.001 0.000 0.251 187 K C -1.047 175.578 176.600 0.043 0.000 0.936 187 K CA -0.527 55.799 56.287 0.064 0.000 0.791 187 K CB 1.347 33.865 32.500 0.031 0.000 1.213 187 K HN 0.547 nan 8.250 nan 0.000 0.428 188 D N 2.677 123.084 120.400 0.012 0.000 2.701 188 D HA -0.193 4.447 4.640 0.001 0.000 0.235 188 D C 0.590 176.833 176.300 -0.096 0.000 1.155 188 D CA 1.917 55.916 54.000 -0.001 0.000 0.649 188 D CB -1.076 39.735 40.800 0.017 0.000 1.050 188 D HN 1.083 nan 8.370 nan 0.000 0.425 189 G N -0.915 107.734 108.800 -0.253 0.000 2.148 189 G HA2 -0.316 3.644 3.960 0.001 0.000 0.254 189 G HA3 -0.316 3.644 3.960 0.001 0.000 0.254 189 G C 0.347 174.831 174.900 -0.692 0.000 0.981 189 G CA 0.334 44.997 45.100 -0.729 0.000 0.670 189 G HN 0.558 nan 8.290 nan 0.000 0.528 190 I N 0.131 120.459 120.570 -0.402 0.000 2.441 190 I HA 0.515 4.686 4.170 0.001 0.000 0.295 190 I C -0.022 175.843 176.117 -0.421 0.000 0.994 190 I CA -1.223 59.822 61.300 -0.424 0.000 1.144 190 I CB 1.746 39.508 38.000 -0.397 0.000 1.314 190 I HN 0.024 nan 8.210 nan 0.000 0.445 191 L N 7.598 128.582 121.223 -0.398 0.000 2.276 191 L HA 0.393 4.733 4.340 0.001 0.000 0.286 191 L C -1.329 175.365 176.870 -0.295 0.000 1.061 191 L CA 0.154 54.889 54.840 -0.175 0.000 0.807 191 L CB 0.132 42.196 42.059 0.009 0.000 1.177 191 L HN 0.278 nan 8.230 nan 0.000 0.429 192 Y N 3.115 123.453 120.300 0.063 0.000 2.393 192 Y HA 0.721 5.271 4.550 0.001 0.000 0.341 192 Y C 0.392 176.386 175.900 0.157 0.000 0.988 192 Y CA -0.597 57.548 58.100 0.075 0.000 1.078 192 Y CB 2.322 40.763 38.460 -0.031 0.000 1.203 192 Y HN 0.594 nan 8.280 nan 0.000 0.453 193 T N 1.367 116.075 114.554 0.256 0.000 2.885 193 T HA 0.137 4.488 4.350 0.001 0.000 0.322 193 T C -1.742 172.956 174.700 -0.003 0.000 1.387 193 T CA -0.687 61.407 62.100 -0.010 0.000 1.041 193 T CB 0.699 69.164 68.868 -0.670 0.000 1.287 193 T HN 0.747 nan 8.240 nan 0.000 0.491 194 H N 4.531 123.488 119.070 -0.187 0.000 2.848 194 H HA 0.257 4.813 4.556 0.001 0.000 0.341 194 H C -2.203 173.055 175.328 -0.117 0.000 1.060 194 H CA -0.988 54.960 56.048 -0.167 0.000 1.444 194 H CB 1.112 30.732 29.762 -0.237 0.000 1.446 194 H HN 0.350 nan 8.280 nan 0.000 0.583 195 P HA 0.008 nan 4.420 nan 0.000 0.267 195 P C -0.969 176.371 177.300 0.067 0.000 1.200 195 P CA -0.316 62.729 63.100 -0.092 0.000 0.772 195 P CB 0.429 32.027 31.700 -0.169 0.000 0.855 196 A N 3.318 126.159 122.820 0.034 0.000 2.671 196 A HA 0.209 4.529 4.320 0.001 0.000 0.306 196 A C 0.844 178.443 177.584 0.024 0.000 1.473 196 A CA -0.436 51.625 52.037 0.040 0.000 1.155 196 A CB -1.312 17.699 19.000 0.019 0.000 1.123 196 A HN 0.747 nan 8.150 nan 0.000 0.545 197 N N 0.975 119.700 118.700 0.043 0.000 3.384 197 N HA 0.183 4.923 4.740 0.001 0.000 0.352 197 N C 0.670 176.170 175.510 -0.015 0.000 1.466 197 N CA -0.367 52.690 53.050 0.011 0.000 0.629 197 N CB 0.207 38.705 38.487 0.019 0.000 1.810 197 N HN 0.306 nan 8.380 nan 0.000 0.575 198 N N 0.009 118.685 118.700 -0.040 0.000 2.461 198 N HA -0.029 4.712 4.740 0.001 0.000 0.188 198 N C 0.840 176.291 175.510 -0.099 0.000 1.134 198 N CA 0.604 53.599 53.050 -0.091 0.000 0.878 198 N CB -0.087 38.327 38.487 -0.123 0.000 0.972 198 N HN 0.513 nan 8.380 nan 0.000 0.456 199 M N 0.655 120.218 119.600 -0.062 0.000 2.541 199 M HA 0.265 4.745 4.480 0.001 0.000 0.252 199 M C 0.945 177.154 176.300 -0.151 0.000 1.125 199 M CA 0.387 55.623 55.300 -0.105 0.000 1.091 199 M CB -0.086 32.449 32.600 -0.109 0.000 1.420 199 M HN 0.221 nan 8.290 nan 0.000 0.486 200 I N -2.918 117.584 120.570 -0.112 0.000 3.095 200 I HA 0.574 4.744 4.170 0.001 0.000 0.310 200 I C -1.200 174.892 176.117 -0.042 0.000 1.196 200 I CA -1.396 59.844 61.300 -0.100 0.000 0.985 200 I CB 2.047 39.965 38.000 -0.136 0.000 1.250 200 I HN -0.179 nan 8.210 nan 0.000 0.446 201 L N 2.817 124.028 121.223 -0.021 0.000 2.305 201 L HA 0.402 4.742 4.340 0.001 0.000 0.281 201 L C 0.229 177.098 176.870 -0.001 0.000 1.085 201 L CA 0.028 54.863 54.840 -0.007 0.000 0.813 201 L CB 0.890 42.951 42.059 0.003 0.000 1.157 201 L HN 0.700 nan 8.230 nan 0.000 0.436 202 K N 4.499 124.897 120.400 -0.003 0.000 2.110 202 K HA 0.281 4.602 4.320 0.001 0.000 0.260 202 K C 0.179 176.789 176.600 0.017 0.000 1.126 202 K CA -0.122 56.171 56.287 0.010 0.000 1.005 202 K CB -0.259 32.242 32.500 0.002 0.000 1.336 202 K HN 0.907 nan 8.250 nan 0.000 0.369 203 G N 3.471 112.300 108.800 0.049 0.000 2.380 203 G HA2 0.002 3.962 3.960 0.001 0.000 0.242 203 G HA3 0.002 3.962 3.960 0.001 0.000 0.242 203 G C 0.969 175.916 174.900 0.079 0.000 1.298 203 G CA -0.456 44.690 45.100 0.076 0.000 0.878 203 G HN 0.724 nan 8.290 nan 0.000 0.542 204 I N 1.478 122.068 120.570 0.034 0.000 2.315 204 I HA -0.173 3.997 4.170 0.001 0.000 0.248 204 I C 2.833 179.039 176.117 0.148 0.000 1.117 204 I CA 1.380 62.683 61.300 0.005 0.000 1.404 204 I CB -0.139 37.729 38.000 -0.219 0.000 1.071 204 I HN 0.504 nan 8.210 nan 0.000 0.419 205 T N 0.223 114.925 114.554 0.246 0.000 2.821 205 T HA -0.190 4.160 4.350 0.001 0.000 0.267 205 T C 1.963 176.852 174.700 0.315 0.000 1.046 205 T CA 1.006 63.308 62.100 0.338 0.000 1.139 205 T CB -0.305 68.757 68.868 0.323 0.000 0.871 205 T HN 0.335 nan 8.240 nan 0.000 0.454 206 R N 1.243 121.936 120.500 0.321 0.000 2.096 206 R HA -0.176 4.164 4.340 0.001 0.000 0.240 206 R C 1.602 178.122 176.300 0.366 0.000 1.139 206 R CA 2.083 58.450 56.100 0.445 0.000 0.952 206 R CB -0.303 30.192 30.300 0.324 0.000 0.854 206 R HN 0.266 nan 8.270 nan 0.000 0.436 207 D N -0.270 120.269 120.400 0.232 0.000 2.183 207 D HA -0.078 4.562 4.640 0.001 0.000 0.203 207 D C 1.933 178.335 176.300 0.170 0.000 0.969 207 D CA 0.797 54.899 54.000 0.171 0.000 0.842 207 D CB -0.008 40.850 40.800 0.097 0.000 0.957 207 D HN 0.108 nan 8.370 nan 0.000 0.484 208 V N 0.561 120.598 119.914 0.205 0.000 2.427 208 V HA -0.159 3.961 4.120 0.001 0.000 0.248 208 V C 2.514 178.754 176.094 0.244 0.000 1.051 208 V CA 0.891 63.330 62.300 0.232 0.000 1.048 208 V CB -0.178 31.860 31.823 0.357 0.000 0.666 208 V HN 0.066 nan 8.190 nan 0.000 0.456 209 V N -0.345 119.708 119.914 0.232 0.000 2.453 209 V HA -0.178 3.943 4.120 0.001 0.000 0.247 209 V C 2.146 178.299 176.094 0.098 0.000 1.048 209 V CA 1.757 64.127 62.300 0.118 0.000 1.049 209 V CB -0.342 31.441 31.823 -0.067 0.000 0.672 209 V HN 0.432 nan 8.190 nan 0.000 0.457 210 I N 0.517 121.189 120.570 0.170 0.000 2.286 210 I HA -0.251 3.919 4.170 0.001 0.000 0.248 210 I C 2.631 178.818 176.117 0.117 0.000 1.115 210 I CA 1.478 62.880 61.300 0.171 0.000 1.392 210 I CB -0.474 37.649 38.000 0.206 0.000 1.065 210 I HN 0.297 nan 8.210 nan 0.000 0.418 211 A N -0.160 122.728 122.820 0.113 0.000 1.902 211 A HA -0.236 4.084 4.320 0.001 0.000 0.217 211 A C 2.449 180.083 177.584 0.083 0.000 1.181 211 A CA 1.790 53.879 52.037 0.086 0.000 0.623 211 A CB -1.236 17.813 19.000 0.081 0.000 0.818 211 A HN 0.541 nan 8.150 nan 0.000 0.443 212 C N -0.919 118.440 119.300 0.099 0.000 2.413 212 C HA -0.033 4.427 4.460 0.001 0.000 0.276 212 C C 3.305 178.344 174.990 0.082 0.000 1.248 212 C CA 0.903 59.975 59.018 0.090 0.000 1.742 212 C CB -1.426 26.379 27.740 0.108 0.000 2.017 212 C HN 0.705 nan 8.230 nan 0.000 0.481 213 A N 1.198 124.067 122.820 0.083 0.000 1.933 213 A HA -0.170 4.151 4.320 0.001 0.000 0.218 213 A C 1.889 179.513 177.584 0.067 0.000 1.175 213 A CA 1.911 53.998 52.037 0.082 0.000 0.628 213 A CB -0.542 18.502 19.000 0.072 0.000 0.814 213 A HN 0.656 nan 8.150 nan 0.000 0.444 214 N N 0.155 118.890 118.700 0.059 0.000 2.142 214 N HA -0.127 4.613 4.740 0.001 0.000 0.186 214 N C 1.561 177.099 175.510 0.047 0.000 1.023 214 N CA 1.585 54.662 53.050 0.046 0.000 0.852 214 N CB -0.439 38.073 38.487 0.042 0.000 0.998 214 N HN 0.680 nan 8.380 nan 0.000 0.424 215 E N 0.378 120.609 120.200 0.052 0.000 2.204 215 E HA -0.061 4.289 4.350 0.001 0.000 0.194 215 E C 1.399 178.031 176.600 0.053 0.000 0.989 215 E CA 0.696 57.123 56.400 0.046 0.000 0.824 215 E CB -0.038 29.687 29.700 0.042 0.000 0.756 215 E HN 0.568 nan 8.360 nan 0.000 0.477 216 I N -2.696 117.920 120.570 0.076 0.000 3.914 216 I HA 0.233 4.404 4.170 0.001 0.000 0.333 216 I C -0.059 176.136 176.117 0.129 0.000 1.449 216 I CA -0.379 60.981 61.300 0.099 0.000 1.135 216 I CB 0.249 38.325 38.000 0.125 0.000 1.073 216 I HN -0.106 nan 8.210 nan 0.000 0.401 217 N N 2.457 121.211 118.700 0.089 0.000 2.747 217 N HA -0.197 4.543 4.740 0.001 0.000 0.249 217 N C -0.078 175.468 175.510 0.059 0.000 1.107 217 N CA 1.011 54.103 53.050 0.070 0.000 0.707 217 N CB -0.718 37.812 38.487 0.072 0.000 1.054 217 N HN 0.662 nan 8.380 nan 0.000 0.555 218 M N 1.239 120.867 119.600 0.046 0.000 2.108 218 M HA 0.303 4.783 4.480 0.001 0.000 0.354 218 M C -2.265 173.971 176.300 -0.106 0.000 1.229 218 M CA -1.240 54.010 55.300 -0.084 0.000 1.081 218 M CB 0.989 33.549 32.600 -0.067 0.000 1.606 218 M HN -0.203 nan 8.290 nan 0.000 0.467 219 P HA 0.048 nan 4.420 nan 0.000 0.264 219 P C -1.309 175.884 177.300 -0.179 0.000 1.193 219 P CA -0.208 62.803 63.100 -0.149 0.000 0.763 219 P CB 0.412 32.009 31.700 -0.172 0.000 0.810 220 V N 5.177 125.019 119.914 -0.120 0.000 2.357 220 V HA 0.272 4.392 4.120 0.001 0.000 0.284 220 V C 0.272 176.288 176.094 -0.129 0.000 1.018 220 V CA -0.400 61.840 62.300 -0.100 0.000 0.841 220 V CB 1.158 32.987 31.823 0.009 0.000 0.991 220 V HN 0.417 nan 8.190 nan 0.000 0.437 221 K N 4.013 124.274 120.400 -0.231 0.000 2.339 221 K HA 0.440 4.760 4.320 0.001 0.000 0.264 221 K C -0.383 176.228 176.600 0.018 0.000 0.986 221 K CA -0.419 55.798 56.287 -0.117 0.000 0.866 221 K CB 2.050 34.465 32.500 -0.141 0.000 1.103 221 K HN 0.625 nan 8.250 nan 0.000 0.441 222 E N 3.661 123.879 120.200 0.030 0.000 1.892 222 E HA 0.171 4.522 4.350 0.001 0.000 0.271 222 E C -0.554 176.058 176.600 0.020 0.000 1.146 222 E CA 0.037 56.455 56.400 0.030 0.000 1.096 222 E CB 0.153 29.853 29.700 0.000 0.000 1.155 222 E HN 0.352 nan 8.360 nan 0.000 0.458 223 I N 2.616 123.248 120.570 0.104 0.000 2.582 223 I HA 0.287 4.457 4.170 0.001 0.000 0.292 223 I C -2.418 173.749 176.117 0.084 0.000 1.066 223 I CA -2.833 58.516 61.300 0.082 0.000 1.053 223 I CB 2.451 40.559 38.000 0.179 0.000 1.241 223 I HN 0.115 nan 8.210 nan 0.000 0.421 224 P HA 0.162 nan 4.420 nan 0.000 0.268 224 P C -1.260 176.063 177.300 0.038 0.000 1.205 224 P CA 0.181 63.216 63.100 -0.109 0.000 0.771 224 P CB 0.199 31.799 31.700 -0.168 0.000 0.858 225 F N -1.210 118.719 119.950 -0.034 0.000 2.593 225 F HA 0.741 5.268 4.527 0.001 0.000 0.320 225 F C 0.422 176.194 175.800 -0.047 0.000 1.060 225 F CA -1.205 56.749 58.000 -0.076 0.000 0.940 225 F CB 0.341 39.265 39.000 -0.126 0.000 1.268 225 F HN 0.238 nan 8.300 nan 0.000 0.475 226 T N -2.987 111.641 114.554 0.124 0.000 2.824 226 T HA 0.281 4.631 4.350 0.001 0.000 0.277 226 T C 1.202 175.906 174.700 0.007 0.000 0.975 226 T CA 0.167 62.274 62.100 0.011 0.000 0.966 226 T CB 1.100 69.971 68.868 0.004 0.000 1.054 226 T HN 0.921 nan 8.240 nan 0.000 0.533 227 T N -1.769 112.658 114.554 -0.211 0.000 2.833 227 T HA -0.200 4.150 4.350 0.001 0.000 0.269 227 T C 1.751 176.351 174.700 -0.167 0.000 1.054 227 T CA 1.719 63.538 62.100 -0.469 0.000 1.135 227 T CB -0.855 67.311 68.868 -1.170 0.000 0.869 227 T HN 0.871 nan 8.240 nan 0.000 0.466 228 H N 1.426 120.412 119.070 -0.140 0.000 2.395 228 H HA 0.127 4.684 4.556 0.001 0.000 0.299 228 H C 2.182 177.510 175.328 0.001 0.000 1.070 228 H CA 1.562 57.580 56.048 -0.050 0.000 1.356 228 H CB -0.198 29.530 29.762 -0.056 0.000 1.401 228 H HN 0.525 nan 8.280 nan 0.000 0.524 229 E N -0.108 120.058 120.200 -0.058 0.000 2.110 229 E HA -0.140 4.211 4.350 0.001 0.000 0.193 229 E C 2.319 178.851 176.600 -0.114 0.000 0.988 229 E CA 0.718 57.056 56.400 -0.104 0.000 0.804 229 E CB -0.102 29.589 29.700 -0.016 0.000 0.745 229 E HN 0.605 nan 8.360 nan 0.000 0.458 230 A N 1.240 124.096 122.820 0.061 0.000 1.902 230 A HA -0.157 4.164 4.320 0.001 0.000 0.217 230 A C 2.152 179.771 177.584 0.059 0.000 1.181 230 A CA 1.036 53.148 52.037 0.125 0.000 0.623 230 A CB -0.589 18.689 19.000 0.462 0.000 0.818 230 A HN 0.154 nan 8.150 nan 0.000 0.443 231 L N -0.993 120.264 121.223 0.057 0.000 2.275 231 L HA -0.084 4.256 4.340 0.001 0.000 0.215 231 L C 1.592 178.410 176.870 -0.086 0.000 1.119 231 L CA 0.847 55.695 54.840 0.013 0.000 0.790 231 L CB -0.163 41.911 42.059 0.026 0.000 0.919 231 L HN 0.204 nan 8.230 nan 0.000 0.443 232 K N -0.754 119.543 120.400 -0.172 0.000 2.387 232 K HA 0.220 4.540 4.320 0.001 0.000 0.198 232 K C 0.500 177.030 176.600 -0.117 0.000 1.022 232 K CA 0.006 56.197 56.287 -0.161 0.000 1.128 232 K CB 0.299 32.658 32.500 -0.235 0.000 0.853 232 K HN 0.171 nan 8.250 nan 0.000 0.523 233 M N 1.249 120.780 119.600 -0.116 0.000 2.240 233 M HA -0.001 4.480 4.480 0.001 0.000 0.333 233 M C 0.917 177.196 176.300 -0.036 0.000 1.110 233 M CA 0.417 55.652 55.300 -0.108 0.000 1.173 233 M CB 0.350 32.863 32.600 -0.145 0.000 1.458 233 M HN -0.059 nan 8.290 nan 0.000 0.458 234 D N 1.216 121.614 120.400 -0.004 0.000 2.183 234 D HA -0.010 4.630 4.640 0.001 0.000 0.203 234 D C -0.056 176.285 176.300 0.068 0.000 0.969 234 D CA 1.201 55.225 54.000 0.041 0.000 0.842 234 D CB 0.492 41.335 40.800 0.072 0.000 0.957 234 D HN 0.579 nan 8.370 nan 0.000 0.484 235 E N -0.590 119.658 120.200 0.080 0.000 2.413 235 E HA 0.613 4.963 4.350 0.001 0.000 0.277 235 E C -0.836 175.832 176.600 0.114 0.000 0.958 235 E CA -0.636 55.840 56.400 0.126 0.000 0.779 235 E CB 2.729 32.553 29.700 0.207 0.000 1.278 235 E HN -0.146 nan 8.360 nan 0.000 0.456 236 L N 1.980 123.296 121.223 0.156 0.000 2.466 236 L HA 0.655 4.995 4.340 0.001 0.000 0.258 236 L C -1.427 175.596 176.870 0.254 0.000 0.973 236 L CA -0.919 53.996 54.840 0.124 0.000 0.826 236 L CB 1.490 43.598 42.059 0.082 0.000 1.372 236 L HN 0.643 nan 8.230 nan 0.000 0.409 237 F N 1.023 121.071 119.950 0.163 0.000 2.711 237 F HA 0.842 5.369 4.527 0.001 0.000 0.313 237 F C -1.140 174.794 175.800 0.224 0.000 1.141 237 F CA -1.119 56.964 58.000 0.138 0.000 0.941 237 F CB 1.179 40.217 39.000 0.064 0.000 1.349 237 F HN 0.155 nan 8.300 nan 0.000 0.464 238 V N -0.724 119.437 119.914 0.411 0.000 2.960 238 V HA 0.979 5.100 4.120 0.001 0.000 0.315 238 V C -0.665 175.662 176.094 0.388 0.000 1.087 238 V CA -0.272 62.237 62.300 0.348 0.000 0.982 238 V CB 1.323 33.304 31.823 0.263 0.000 1.039 238 V HN 1.323 nan 8.190 nan 0.000 0.437 239 T N -0.042 114.727 114.554 0.358 0.000 2.893 239 T HA 0.895 5.246 4.350 0.001 0.000 0.293 239 T C -0.342 174.497 174.700 0.231 0.000 1.027 239 T CA 0.117 62.387 62.100 0.284 0.000 0.988 239 T CB 1.399 70.474 68.868 0.344 0.000 1.043 239 T HN 2.197 nan 8.240 nan 0.000 0.461 240 S N 1.026 116.841 115.700 0.191 0.000 2.611 240 S HA 0.424 4.895 4.470 0.001 0.000 0.268 240 S C 0.885 175.610 174.600 0.208 0.000 1.156 240 S CA -0.362 57.954 58.200 0.193 0.000 0.817 240 S CB 0.777 64.076 63.200 0.165 0.000 1.122 240 S HN 0.606 nan 8.310 nan 0.000 0.466 241 T N 1.688 116.376 114.554 0.223 0.000 2.699 241 T HA -0.099 4.252 4.350 0.001 0.000 0.268 241 T C 1.881 176.698 174.700 0.195 0.000 1.036 241 T CA 2.608 64.862 62.100 0.256 0.000 1.147 241 T CB -0.903 68.075 68.868 0.184 0.000 0.862 241 T HN 0.987 nan 8.240 nan 0.000 0.446 242 T N -0.520 114.110 114.554 0.126 0.000 3.037 242 T HA 0.104 4.454 4.350 0.001 0.000 0.251 242 T C 1.919 176.702 174.700 0.139 0.000 1.079 242 T CA 0.721 62.885 62.100 0.106 0.000 1.067 242 T CB -0.064 68.833 68.868 0.048 0.000 0.948 242 T HN 0.424 nan 8.240 nan 0.000 0.496 243 S N 0.205 115.997 115.700 0.154 0.000 2.539 243 S HA 0.297 4.768 4.470 0.001 0.000 0.221 243 S C 0.700 175.331 174.600 0.052 0.000 0.987 243 S CA -0.131 58.155 58.200 0.145 0.000 0.929 243 S CB -0.059 63.295 63.200 0.257 0.000 0.832 243 S HN 0.649 nan 8.310 nan 0.000 0.492 244 E N 0.826 121.041 120.200 0.026 0.000 3.287 244 E HA -0.287 4.063 4.350 0.001 0.000 0.405 244 E C -0.416 176.004 176.600 -0.300 0.000 1.541 244 E CA 1.839 58.105 56.400 -0.223 0.000 1.405 244 E CB -1.204 28.345 29.700 -0.251 0.000 1.576 244 E HN 0.513 nan 8.360 nan 0.000 0.474 245 I N 1.694 122.026 120.570 -0.398 0.000 2.428 245 I HA 0.195 4.366 4.170 0.001 0.000 0.279 245 I C -0.596 175.418 176.117 -0.173 0.000 1.040 245 I CA -0.185 60.936 61.300 -0.298 0.000 1.171 245 I CB 1.499 39.158 38.000 -0.568 0.000 1.312 245 I HN 0.127 nan 8.210 nan 0.000 0.470 246 T N 7.202 121.745 114.554 -0.017 0.000 2.733 246 T HA 0.303 4.653 4.350 0.001 0.000 0.294 246 T C -2.417 172.318 174.700 0.057 0.000 0.956 246 T CA -1.320 60.760 62.100 -0.033 0.000 0.987 246 T CB 0.929 69.756 68.868 -0.068 0.000 0.920 246 T HN 0.188 nan 8.240 nan 0.000 0.470 247 P HA 0.150 nan 4.420 nan 0.000 0.266 247 P C -0.830 176.524 177.300 0.088 0.000 1.195 247 P CA -0.317 62.837 63.100 0.091 0.000 0.768 247 P CB 0.485 32.201 31.700 0.027 0.000 0.838 248 V N 4.860 124.853 119.914 0.131 0.000 2.357 248 V HA 0.159 4.279 4.120 0.001 0.000 0.284 248 V C 1.223 177.353 176.094 0.060 0.000 1.018 248 V CA -0.161 62.189 62.300 0.084 0.000 0.841 248 V CB 0.925 32.806 31.823 0.096 0.000 0.991 248 V HN 0.458 nan 8.190 nan 0.000 0.437 249 I N 1.274 121.862 120.570 0.032 0.000 4.057 249 I HA 0.505 4.675 4.170 0.001 0.000 0.334 249 I C 0.512 176.636 176.117 0.011 0.000 1.308 249 I CA 0.602 61.916 61.300 0.024 0.000 1.125 249 I CB 0.217 38.225 38.000 0.015 0.000 1.034 249 I HN 0.601 nan 8.210 nan 0.000 0.401 250 E N 1.211 121.411 120.200 -0.001 0.000 2.354 250 E HA 0.550 4.900 4.350 0.001 0.000 0.283 250 E C -1.717 174.853 176.600 -0.050 0.000 0.938 250 E CA -0.603 55.788 56.400 -0.015 0.000 0.777 250 E CB 2.354 32.049 29.700 -0.008 0.000 1.222 250 E HN 0.230 nan 8.360 nan 0.000 0.423 251 I N 3.368 123.890 120.570 -0.079 0.000 2.447 251 I HA 0.218 4.389 4.170 0.001 0.000 0.287 251 I C -0.683 175.367 176.117 -0.111 0.000 1.023 251 I CA -0.635 60.558 61.300 -0.178 0.000 1.083 251 I CB 1.793 39.567 38.000 -0.377 0.000 1.245 251 I HN 0.584 nan 8.210 nan 0.000 0.434 252 D N 5.549 125.894 120.400 -0.091 0.000 2.686 252 D HA -0.202 4.438 4.640 0.001 0.000 0.235 252 D C 1.154 177.459 176.300 0.009 0.000 1.160 252 D CA 1.687 55.676 54.000 -0.018 0.000 0.645 252 D CB -0.747 40.069 40.800 0.026 0.000 1.039 252 D HN 1.173 nan 8.370 nan 0.000 0.423 253 G N -0.605 108.194 108.800 -0.000 0.000 2.179 253 G HA2 -0.364 3.597 3.960 0.001 0.000 0.260 253 G HA3 -0.364 3.597 3.960 0.001 0.000 0.260 253 G C 0.266 175.175 174.900 0.014 0.000 0.977 253 G CA 0.704 45.810 45.100 0.010 0.000 0.641 253 G HN 0.486 nan 8.290 nan 0.000 0.533 254 K N 0.481 120.890 120.400 0.015 0.000 2.235 254 K HA 0.616 4.936 4.320 0.001 0.000 0.266 254 K C 0.600 177.206 176.600 0.011 0.000 0.980 254 K CA -0.801 55.499 56.287 0.021 0.000 0.849 254 K CB 1.669 34.193 32.500 0.040 0.000 1.098 254 K HN 0.167 nan 8.250 nan 0.000 0.445 255 L N 3.739 124.970 121.223 0.013 0.000 2.456 255 L HA 0.142 4.482 4.340 0.001 0.000 0.272 255 L C 0.279 177.156 176.870 0.012 0.000 1.189 255 L CA -0.464 54.382 54.840 0.011 0.000 0.846 255 L CB 0.281 42.347 42.059 0.012 0.000 1.111 255 L HN 0.400 nan 8.230 nan 0.000 0.475 256 I N 3.947 124.526 120.570 0.014 0.000 2.322 256 I HA 0.135 4.305 4.170 0.001 0.000 0.292 256 I C 0.901 177.032 176.117 0.022 0.000 1.060 256 I CA 0.341 61.652 61.300 0.018 0.000 1.309 256 I CB 0.503 38.520 38.000 0.028 0.000 1.415 256 I HN 0.723 nan 8.210 nan 0.000 0.492 257 R N 5.864 126.375 120.500 0.017 0.000 3.902 257 R HA -0.318 4.023 4.340 0.001 0.000 0.356 257 R C 0.751 177.062 176.300 0.019 0.000 0.284 257 R CA 2.594 58.706 56.100 0.020 0.000 1.171 257 R CB -1.156 29.162 30.300 0.030 0.000 0.939 257 R HN 0.747 nan 8.270 nan 0.000 0.580 258 D N -0.229 120.183 120.400 0.021 0.000 2.369 258 D HA 0.245 4.886 4.640 0.001 0.000 0.211 258 D C 1.182 177.491 176.300 0.014 0.000 1.077 258 D CA 0.911 54.921 54.000 0.016 0.000 0.842 258 D CB 0.371 41.180 40.800 0.016 0.000 0.947 258 D HN 1.042 nan 8.370 nan 0.000 0.509 259 G N 0.338 109.147 108.800 0.016 0.000 2.159 259 G HA2 -0.323 3.638 3.960 0.001 0.000 0.256 259 G HA3 -0.323 3.638 3.960 0.001 0.000 0.256 259 G C 0.181 175.088 174.900 0.012 0.000 0.977 259 G CA 0.373 45.481 45.100 0.013 0.000 0.652 259 G HN 0.606 nan 8.290 nan 0.000 0.531 260 K N 0.236 120.645 120.400 0.014 0.000 2.123 260 K HA 0.646 4.966 4.320 0.001 0.000 0.248 260 K C 0.692 177.301 176.600 0.015 0.000 0.969 260 K CA -0.772 55.520 56.287 0.009 0.000 0.882 260 K CB 1.560 34.063 32.500 0.005 0.000 1.080 260 K HN 0.012 nan 8.250 nan 0.000 0.441 261 V N 2.508 122.426 119.914 0.007 0.000 2.599 261 V HA 0.095 4.215 4.120 0.001 0.000 0.300 261 V C 1.029 177.132 176.094 0.016 0.000 1.034 261 V CA 0.055 62.362 62.300 0.011 0.000 1.115 261 V CB 0.712 32.528 31.823 -0.012 0.000 0.934 261 V HN 0.916 nan 8.190 nan 0.000 0.485 262 G N 2.449 111.276 108.800 0.045 0.000 2.562 262 G HA2 0.266 4.226 3.960 0.001 0.000 0.275 262 G HA3 0.266 4.226 3.960 0.001 0.000 0.275 262 G C 0.668 175.582 174.900 0.023 0.000 1.196 262 G CA -0.156 44.979 45.100 0.059 0.000 0.908 262 G HN 0.834 nan 8.290 nan 0.000 0.524 263 E N -0.195 120.004 120.200 -0.002 0.000 2.038 263 E HA -0.156 4.194 4.350 0.001 0.000 0.195 263 E C 1.846 178.320 176.600 -0.210 0.000 1.000 263 E CA 1.440 57.752 56.400 -0.146 0.000 0.803 263 E CB -0.090 29.465 29.700 -0.241 0.000 0.750 263 E HN 0.697 nan 8.360 nan 0.000 0.448 264 W N 0.340 121.641 121.300 0.003 0.000 2.467 264 W HA -0.040 4.621 4.660 0.001 0.000 0.275 264 W C 2.502 178.996 176.519 -0.042 0.000 1.239 264 W CA 1.141 58.485 57.345 -0.001 0.000 1.266 264 W CB -0.269 29.213 29.460 0.037 0.000 1.112 264 W HN 0.081 nan 8.180 nan 0.000 0.576 265 T N 0.011 114.645 114.554 0.133 0.000 2.777 265 T HA -0.150 4.201 4.350 0.001 0.000 0.266 265 T C 1.963 176.574 174.700 -0.148 0.000 1.040 265 T CA 0.993 63.044 62.100 -0.083 0.000 1.141 265 T CB -0.156 68.684 68.868 -0.047 0.000 0.868 265 T HN -0.055 nan 8.240 nan 0.000 0.444 266 R N 1.761 122.205 120.500 -0.094 0.000 2.081 266 R HA -0.051 4.289 4.340 0.001 0.000 0.235 266 R C 2.430 178.666 176.300 -0.107 0.000 1.131 266 R CA 1.181 57.218 56.100 -0.106 0.000 0.960 266 R CB -0.399 29.842 30.300 -0.099 0.000 0.856 266 R HN 0.588 nan 8.270 nan 0.000 0.436 267 K N 0.386 120.718 120.400 -0.113 0.000 2.366 267 K HA -0.005 4.315 4.320 0.001 0.000 0.198 267 K C 2.095 178.674 176.600 -0.036 0.000 1.044 267 K CA 0.789 57.019 56.287 -0.095 0.000 0.973 267 K CB -0.162 32.237 32.500 -0.168 0.000 0.767 267 K HN 0.148 nan 8.250 nan 0.000 0.475 268 L N 1.258 122.455 121.223 -0.043 0.000 2.109 268 L HA -0.095 4.246 4.340 0.001 0.000 0.207 268 L C 2.654 179.474 176.870 -0.083 0.000 1.086 268 L CA 1.142 55.942 54.840 -0.067 0.000 0.760 268 L CB -0.350 41.601 42.059 -0.179 0.000 0.910 268 L HN 0.249 nan 8.230 nan 0.000 0.437 269 Q N -0.112 119.606 119.800 -0.138 0.000 2.079 269 Q HA -0.209 4.131 4.340 0.001 0.000 0.200 269 Q C 2.203 178.207 176.000 0.006 0.000 0.974 269 Q CA 1.259 57.008 55.803 -0.089 0.000 0.840 269 Q CB -0.016 28.642 28.738 -0.133 0.000 0.898 269 Q HN 0.370 nan 8.270 nan 0.000 0.430 270 K N 0.462 120.848 120.400 -0.024 0.000 2.063 270 K HA -0.233 4.087 4.320 0.001 0.000 0.208 270 K C 2.147 178.749 176.600 0.003 0.000 1.048 270 K CA 1.363 57.640 56.287 -0.016 0.000 0.928 270 K CB -0.012 32.466 32.500 -0.038 0.000 0.713 270 K HN 0.059 nan 8.250 nan 0.000 0.442 271 Q N 0.166 119.977 119.800 0.019 0.000 2.119 271 Q HA -0.121 4.220 4.340 0.001 0.000 0.201 271 Q C 1.716 177.749 176.000 0.054 0.000 0.972 271 Q CA 1.317 57.139 55.803 0.031 0.000 0.847 271 Q CB -0.273 28.492 28.738 0.045 0.000 0.903 271 Q HN 0.259 nan 8.270 nan 0.000 0.433 272 F N 0.824 120.739 119.950 -0.058 0.000 2.171 272 F HA -0.144 4.384 4.527 0.001 0.000 0.300 272 F C 1.917 177.659 175.800 -0.098 0.000 1.090 272 F CA 1.707 59.673 58.000 -0.056 0.000 1.293 272 F CB -0.081 38.877 39.000 -0.070 0.000 1.013 272 F HN 0.154 nan 8.300 nan 0.000 0.486 273 E N -0.221 119.994 120.200 0.025 0.000 2.267 273 E HA -0.203 4.147 4.350 0.001 0.000 0.197 273 E C 2.011 178.507 176.600 -0.174 0.000 0.998 273 E CA 1.660 58.006 56.400 -0.090 0.000 0.830 273 E CB -0.370 29.315 29.700 -0.026 0.000 0.751 273 E HN 0.487 nan 8.360 nan 0.000 0.491 274 T N -2.993 111.475 114.554 -0.143 0.000 3.100 274 T HA 0.116 4.466 4.350 0.001 0.000 0.253 274 T C 1.378 175.986 174.700 -0.152 0.000 1.118 274 T CA 0.119 62.145 62.100 -0.123 0.000 1.058 274 T CB 0.072 68.900 68.868 -0.067 0.000 0.953 274 T HN 0.037 nan 8.240 nan 0.000 0.515 275 K N 0.150 120.397 120.400 -0.254 0.000 2.352 275 K HA 0.267 4.587 4.320 0.001 0.000 0.194 275 K C 0.212 176.651 176.600 -0.268 0.000 1.038 275 K CA -0.126 56.037 56.287 -0.207 0.000 1.023 275 K CB 0.285 32.655 32.500 -0.217 0.000 0.840 275 K HN 0.325 nan 8.250 nan 0.000 0.519 276 I N 3.105 123.341 120.570 -0.558 0.000 2.575 276 I HA 0.109 4.280 4.170 0.001 0.000 0.285 276 I C -1.729 174.112 176.117 -0.460 0.000 1.085 276 I CA -2.635 58.179 61.300 -0.810 0.000 1.403 276 I CB -0.086 37.352 38.000 -0.936 0.000 1.409 276 I HN -0.057 nan 8.210 nan 0.000 0.557 277 P HA 0.000 nan 4.420 nan 0.000 0.216 277 P CA 0.000 63.025 63.100 -0.124 0.000 0.800 277 P CB 0.000 31.721 31.700 0.035 0.000 0.726