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 1ex7_1_A DATA FIRST_RESID 1 DATA SEQUENCE SRPIVISGPS GTGKSTLLKK LFAEYPDSFG FSVSSTTRTP RAGEVNGKDY DATA SEQUENCE NFVSVDEFKS MIKNNEFIEW AQFSGNYYGS TVASVKQVSK SGKTCILDID DATA SEQUENCE MQGVKSVKAI PELNARFLFI APPSVEDLKK RLEGRGTETE ESINKRLSAA DATA SEQUENCE QAELAYAETG AHDKVIVNDD LDKAYKELKD FIFAEK 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.589 174.600 -0.019 0.000 1.055 1 S CA 0.000 58.184 58.200 -0.027 0.000 1.107 1 S CB 0.000 63.173 63.200 -0.044 0.000 0.593 2 R N 2.114 122.597 120.500 -0.028 0.000 2.537 2 R HA 0.310 4.650 4.340 -0.000 0.000 0.280 2 R C -2.476 173.806 176.300 -0.030 0.000 1.058 2 R CA -1.048 55.035 56.100 -0.028 0.000 1.057 2 R CB -0.432 29.848 30.300 -0.033 0.000 0.973 2 R HN 0.355 nan 8.270 nan 0.000 0.438 3 P HA 0.115 nan 4.420 nan 0.000 0.272 3 P C -0.339 176.914 177.300 -0.078 0.000 1.230 3 P CA 0.081 63.162 63.100 -0.032 0.000 0.788 3 P CB 0.670 32.349 31.700 -0.035 0.000 0.949 4 I N 1.226 121.765 120.570 -0.051 0.000 2.362 4 I HA 0.236 4.406 4.170 -0.000 0.000 0.289 4 I C -0.129 175.939 176.117 -0.083 0.000 0.994 4 I CA -1.128 60.135 61.300 -0.061 0.000 1.158 4 I CB 1.851 39.853 38.000 0.003 0.000 1.315 4 I HN -0.048 nan 8.210 nan 0.000 0.451 5 V N 7.615 127.420 119.914 -0.181 0.000 2.364 5 V HA 0.395 4.515 4.120 -0.000 0.000 0.272 5 V C 0.223 176.328 176.094 0.017 0.000 1.036 5 V CA -0.288 61.952 62.300 -0.101 0.000 0.880 5 V CB 1.246 32.953 31.823 -0.193 0.000 0.991 5 V HN 0.476 nan 8.190 nan 0.000 0.460 6 I N 5.074 125.674 120.570 0.050 0.000 2.404 6 I HA 0.598 4.768 4.170 -0.000 0.000 0.293 6 I C 0.284 176.453 176.117 0.088 0.000 0.992 6 I CA -0.012 61.317 61.300 0.048 0.000 1.149 6 I CB 2.017 40.024 38.000 0.013 0.000 1.315 6 I HN 0.738 nan 8.210 nan 0.000 0.446 7 S N 3.836 119.601 115.700 0.108 0.000 2.704 7 S HA 1.023 5.493 4.470 -0.000 0.000 0.296 7 S C -0.441 174.196 174.600 0.062 0.000 1.138 7 S CA -0.693 57.597 58.200 0.149 0.000 0.875 7 S CB 2.590 65.963 63.200 0.288 0.000 1.151 7 S HN 1.111 nan 8.310 nan 0.000 0.500 8 G N 0.086 108.925 108.800 0.064 0.000 2.358 8 G HA2 0.463 4.423 3.960 -0.000 0.000 0.303 8 G HA3 0.463 4.423 3.960 -0.000 0.000 0.303 8 G C -3.724 171.150 174.900 -0.044 0.000 1.537 8 G CA -0.832 44.175 45.100 -0.154 0.000 0.928 8 G HN 0.659 nan 8.290 nan 0.000 0.656 9 P HA 0.342 nan 4.420 nan 0.000 0.271 9 P C 0.310 177.586 177.300 -0.040 0.000 1.218 9 P CA -0.098 62.998 63.100 -0.008 0.000 0.780 9 P CB 0.760 32.469 31.700 0.015 0.000 0.901 10 S N 1.140 116.824 115.700 -0.027 0.000 2.560 10 S HA 0.397 4.867 4.470 -0.000 0.000 0.284 10 S C 1.440 176.033 174.600 -0.011 0.000 1.327 10 S CA 0.542 58.730 58.200 -0.020 0.000 1.055 10 S CB -0.091 63.103 63.200 -0.010 0.000 0.868 10 S HN 0.943 nan 8.310 nan 0.000 0.506 11 G N 1.458 110.250 108.800 -0.013 0.000 2.184 11 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.206 11 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.206 11 G C 0.618 175.502 174.900 -0.026 0.000 0.995 11 G CA 0.206 45.300 45.100 -0.010 0.000 0.651 11 G HN 0.957 nan 8.290 nan 0.000 0.511 12 T N -1.400 113.127 114.554 -0.046 0.000 3.081 12 T HA 0.446 4.796 4.350 -0.000 0.000 0.250 12 T C 2.214 176.879 174.700 -0.059 0.000 1.100 12 T CA 1.503 63.564 62.100 -0.066 0.000 1.038 12 T CB 0.516 69.314 68.868 -0.117 0.000 0.962 12 T HN 2.126 nan 8.240 nan 0.000 0.516 13 G N 2.136 110.910 108.800 -0.044 0.000 2.141 13 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.242 13 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.242 13 G C 0.689 175.565 174.900 -0.041 0.000 0.982 13 G CA 0.553 45.631 45.100 -0.037 0.000 0.662 13 G HN 0.662 nan 8.290 nan 0.000 0.527 14 K N 1.185 121.554 120.400 -0.051 0.000 2.147 14 K HA -0.092 4.228 4.320 -0.000 0.000 0.205 14 K C 2.746 179.329 176.600 -0.029 0.000 1.049 14 K CA 2.310 58.566 56.287 -0.051 0.000 0.936 14 K CB -0.302 32.157 32.500 -0.068 0.000 0.722 14 K HN 0.710 nan 8.250 nan 0.000 0.446 15 S N -0.441 115.245 115.700 -0.024 0.000 2.383 15 S HA -0.115 4.355 4.470 -0.000 0.000 0.227 15 S C 1.892 176.475 174.600 -0.028 0.000 1.026 15 S CA 1.560 59.745 58.200 -0.024 0.000 0.981 15 S CB -0.646 62.543 63.200 -0.019 0.000 0.818 15 S HN 0.343 nan 8.310 nan 0.000 0.472 16 T N 2.941 117.477 114.554 -0.030 0.000 2.821 16 T HA 0.162 4.512 4.350 -0.000 0.000 0.267 16 T C 1.713 176.382 174.700 -0.051 0.000 1.046 16 T CA 1.200 63.275 62.100 -0.042 0.000 1.139 16 T CB -0.492 68.349 68.868 -0.045 0.000 0.871 16 T HN 0.288 nan 8.240 nan 0.000 0.454 17 L N 0.388 121.597 121.223 -0.024 0.000 2.083 17 L HA -0.029 4.311 4.340 -0.000 0.000 0.209 17 L C 2.398 179.283 176.870 0.026 0.000 1.083 17 L CA 1.102 55.955 54.840 0.022 0.000 0.752 17 L CB -0.486 41.601 42.059 0.048 0.000 0.899 17 L HN 0.271 nan 8.230 nan 0.000 0.433 18 L N -0.251 120.975 121.223 0.004 0.000 2.179 18 L HA -0.180 4.160 4.340 -0.000 0.000 0.208 18 L C 2.668 179.594 176.870 0.093 0.000 1.096 18 L CA 0.977 55.827 54.840 0.018 0.000 0.779 18 L CB -0.455 41.642 42.059 0.065 0.000 0.922 18 L HN 0.288 nan 8.230 nan 0.000 0.443 19 K N 1.010 121.439 120.400 0.048 0.000 2.097 19 K HA -0.199 4.121 4.320 -0.000 0.000 0.206 19 K C 1.980 178.591 176.600 0.018 0.000 1.049 19 K CA 1.385 57.704 56.287 0.052 0.000 0.933 19 K CB 0.069 32.561 32.500 -0.013 0.000 0.717 19 K HN 0.240 nan 8.250 nan 0.000 0.442 20 K N 0.540 120.885 120.400 -0.091 0.000 2.057 20 K HA -0.132 4.188 4.320 -0.000 0.000 0.206 20 K C 2.238 178.817 176.600 -0.035 0.000 1.050 20 K CA 1.152 57.304 56.287 -0.224 0.000 0.935 20 K CB -0.253 31.839 32.500 -0.679 0.000 0.715 20 K HN 0.119 nan 8.250 nan 0.000 0.439 21 L N 0.617 121.907 121.223 0.111 0.000 2.017 21 L HA -0.135 4.205 4.340 -0.000 0.000 0.208 21 L C 1.981 178.904 176.870 0.088 0.000 1.073 21 L CA 1.641 56.596 54.840 0.192 0.000 0.745 21 L CB -0.369 41.608 42.059 -0.138 0.000 0.894 21 L HN -0.009 nan 8.230 nan 0.000 0.432 22 F N -0.359 119.673 119.950 0.137 0.000 2.293 22 F HA -0.098 4.429 4.527 0.000 0.000 0.300 22 F C 2.366 178.244 175.800 0.131 0.000 1.086 22 F CA 0.961 59.054 58.000 0.155 0.000 1.375 22 F CB -1.043 37.987 39.000 0.049 0.000 1.045 22 F HN 0.209 nan 8.300 nan 0.000 0.516 23 A N -0.350 122.598 122.820 0.214 0.000 1.840 23 A HA -0.182 4.138 4.320 -0.000 0.000 0.214 23 A C 2.193 179.813 177.584 0.060 0.000 1.198 23 A CA 1.549 53.651 52.037 0.109 0.000 0.608 23 A CB -0.840 18.182 19.000 0.037 0.000 0.839 23 A HN 0.351 nan 8.150 nan 0.000 0.443 24 E N -1.732 118.474 120.200 0.010 0.000 2.110 24 E HA -0.164 4.186 4.350 -0.000 0.000 0.193 24 E C -0.344 176.060 176.600 -0.327 0.000 0.988 24 E CA 0.915 57.187 56.400 -0.213 0.000 0.804 24 E CB -0.032 29.483 29.700 -0.309 0.000 0.745 24 E HN 0.712 nan 8.360 nan 0.000 0.458 25 Y N -0.685 119.767 120.300 0.253 0.000 2.480 25 Y HA 0.251 4.801 4.550 -0.000 0.000 0.356 25 Y C -1.965 174.095 175.900 0.267 0.000 0.922 25 Y CA -1.871 56.386 58.100 0.261 0.000 1.146 25 Y CB 1.177 39.886 38.460 0.414 0.000 1.185 25 Y HN 0.109 nan 8.280 nan 0.000 0.624 26 P HA -0.103 nan 4.420 nan 0.000 0.223 26 P C 0.339 177.784 177.300 0.240 0.000 1.151 26 P CA 1.433 64.717 63.100 0.307 0.000 0.787 26 P CB 0.584 32.401 31.700 0.195 0.000 0.788 27 D N -1.136 119.367 120.400 0.172 0.000 2.349 27 D HA 0.074 4.714 4.640 -0.000 0.000 0.214 27 D C 1.431 177.755 176.300 0.041 0.000 1.063 27 D CA 0.413 54.474 54.000 0.102 0.000 0.847 27 D CB 0.325 41.168 40.800 0.071 0.000 0.933 27 D HN 0.125 nan 8.370 nan 0.000 0.513 28 S N -0.354 115.342 115.700 -0.006 0.000 2.497 28 S HA 0.161 4.631 4.470 -0.000 0.000 0.218 28 S C 0.205 174.506 174.600 -0.499 0.000 1.023 28 S CA -0.029 57.972 58.200 -0.332 0.000 0.913 28 S CB 0.668 63.526 63.200 -0.570 0.000 0.800 28 S HN 0.037 nan 8.310 nan 0.000 0.505 29 F N 0.544 120.593 119.950 0.165 0.000 2.563 29 F HA 0.695 5.222 4.527 -0.000 0.000 0.316 29 F C 0.492 176.528 175.800 0.394 0.000 1.076 29 F CA -1.074 57.034 58.000 0.180 0.000 0.921 29 F CB 1.504 40.500 39.000 -0.007 0.000 1.209 29 F HN -0.052 nan 8.300 nan 0.000 0.462 30 G N 1.051 110.175 108.800 0.541 0.000 2.495 30 G HA2 0.547 4.507 3.960 -0.000 0.000 0.318 30 G HA3 0.547 4.507 3.960 -0.000 0.000 0.318 30 G C -2.215 172.974 174.900 0.482 0.000 1.257 30 G CA -0.591 44.764 45.100 0.425 0.000 0.962 30 G HN 0.420 nan 8.290 nan 0.000 0.483 31 F N 2.383 122.412 119.950 0.132 0.000 2.411 31 F HA 0.575 5.102 4.527 -0.000 0.000 0.350 31 F C 0.746 176.557 175.800 0.018 0.000 1.114 31 F CA -1.121 56.913 58.000 0.056 0.000 1.135 31 F CB 1.877 40.725 39.000 -0.254 0.000 1.120 31 F HN 0.353 nan 8.300 nan 0.000 0.495 32 S N 5.356 120.797 115.700 -0.430 0.000 2.488 32 S HA 0.338 4.808 4.470 -0.000 0.000 0.278 32 S C -0.671 173.460 174.600 -0.782 0.000 1.259 32 S CA -0.649 57.291 58.200 -0.434 0.000 1.061 32 S CB -0.103 62.936 63.200 -0.269 0.000 0.910 32 S HN 0.449 nan 8.310 nan 0.000 0.491 33 V N 6.531 126.216 119.914 -0.382 0.000 2.353 33 V HA 0.252 4.372 4.120 -0.000 0.000 0.264 33 V C 0.539 176.546 176.094 -0.145 0.000 1.049 33 V CA -0.518 61.616 62.300 -0.277 0.000 0.896 33 V CB 0.605 32.375 31.823 -0.088 0.000 1.025 33 V HN 0.928 nan 8.190 nan 0.000 0.475 34 S N 3.312 118.938 115.700 -0.122 0.000 2.585 34 S HA 0.283 4.753 4.470 -0.000 0.000 0.273 34 S C 0.537 175.284 174.600 0.246 0.000 1.339 34 S CA -0.411 57.869 58.200 0.134 0.000 1.028 34 S CB 0.917 64.285 63.200 0.281 0.000 0.906 34 S HN 0.750 nan 8.310 nan 0.000 0.528 35 S N 1.657 117.538 115.700 0.302 0.000 2.537 35 S HA 0.558 5.028 4.470 -0.000 0.000 0.275 35 S C 0.203 175.021 174.600 0.364 0.000 1.272 35 S CA -0.481 57.895 58.200 0.293 0.000 1.050 35 S CB 1.202 64.574 63.200 0.287 0.000 0.961 35 S HN 0.721 nan 8.310 nan 0.000 0.496 36 T N 0.244 114.859 114.554 0.101 0.000 2.894 36 T HA 0.442 4.792 4.350 -0.000 0.000 0.309 36 T C 0.843 175.478 174.700 -0.109 0.000 1.208 36 T CA -0.451 61.536 62.100 -0.188 0.000 1.016 36 T CB 1.342 69.747 68.868 -0.771 0.000 1.192 36 T HN 0.602 nan 8.240 nan 0.000 0.491 37 T N 0.475 114.904 114.554 -0.209 0.000 3.107 37 T HA 0.198 4.548 4.350 -0.000 0.000 0.249 37 T C 0.846 175.505 174.700 -0.067 0.000 1.096 37 T CA -0.278 61.772 62.100 -0.082 0.000 1.012 37 T CB -0.285 68.530 68.868 -0.088 0.000 0.977 37 T HN 0.757 nan 8.240 nan 0.000 0.527 38 R N 1.265 121.664 120.500 -0.169 0.000 2.679 38 R HA 0.371 4.711 4.340 -0.000 0.000 0.269 38 R C -0.706 175.625 176.300 0.051 0.000 1.076 38 R CA -0.427 55.639 56.100 -0.056 0.000 1.160 38 R CB -0.398 29.863 30.300 -0.064 0.000 1.054 38 R HN -0.108 nan 8.270 nan 0.000 0.507 39 T N 4.401 118.954 114.554 -0.002 0.000 2.867 39 T HA 0.116 4.466 4.350 -0.000 0.000 0.297 39 T C -2.020 172.581 174.700 -0.164 0.000 0.989 39 T CA -0.638 61.414 62.100 -0.080 0.000 1.159 39 T CB 0.399 69.236 68.868 -0.050 0.000 0.928 39 T HN 0.550 nan 8.240 nan 0.000 0.538 40 P HA 0.203 nan 4.420 nan 0.000 0.269 40 P C 0.057 177.247 177.300 -0.183 0.000 1.217 40 P CA -0.180 62.547 63.100 -0.622 0.000 0.783 40 P CB 0.655 31.774 31.700 -0.968 0.000 0.898 41 R N 0.437 120.917 120.500 -0.034 0.000 2.787 41 R HA 0.670 5.010 4.340 -0.000 0.000 0.271 41 R C -0.279 176.038 176.300 0.028 0.000 0.993 41 R CA -1.036 55.082 56.100 0.030 0.000 0.993 41 R CB 1.452 31.813 30.300 0.102 0.000 1.155 41 R HN 0.520 nan 8.270 nan 0.000 0.486 42 A N 0.731 123.565 122.820 0.025 0.000 2.567 42 A HA 0.341 4.661 4.320 -0.000 0.000 0.240 42 A C 1.218 178.827 177.584 0.042 0.000 1.053 42 A CA 1.160 53.211 52.037 0.022 0.000 0.755 42 A CB -0.629 18.382 19.000 0.018 0.000 0.978 42 A HN 0.951 nan 8.150 nan 0.000 0.507 43 G N 1.476 110.298 108.800 0.036 0.000 2.234 43 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.260 43 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.260 43 G C 0.145 175.090 174.900 0.075 0.000 0.987 43 G CA 0.562 45.689 45.100 0.045 0.000 0.625 43 G HN 0.903 nan 8.290 nan 0.000 0.532 44 E N 0.063 120.327 120.200 0.107 0.000 2.373 44 E HA 0.445 4.795 4.350 -0.000 0.000 0.267 44 E C -0.185 176.532 176.600 0.196 0.000 1.032 44 E CA -0.175 56.347 56.400 0.203 0.000 0.889 44 E CB 1.722 31.622 29.700 0.334 0.000 0.984 44 E HN 0.136 nan 8.360 nan 0.000 0.425 45 V N 3.838 123.889 119.914 0.228 0.000 2.409 45 V HA 0.088 4.208 4.120 -0.000 0.000 0.291 45 V C 0.072 176.343 176.094 0.296 0.000 1.020 45 V CA -1.032 61.389 62.300 0.202 0.000 0.848 45 V CB 1.507 33.397 31.823 0.111 0.000 0.990 45 V HN 0.607 nan 8.190 nan 0.000 0.430 46 N N 3.408 122.307 118.700 0.331 0.000 2.357 46 N HA 0.230 4.970 4.740 -0.000 0.000 0.257 46 N C 1.214 176.839 175.510 0.191 0.000 1.250 46 N CA 1.905 55.174 53.050 0.365 0.000 0.862 46 N CB 0.905 39.586 38.487 0.324 0.000 1.066 46 N HN 1.091 nan 8.380 nan 0.000 0.468 47 G N 2.495 111.379 108.800 0.141 0.000 2.199 47 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.254 47 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.254 47 G C 0.932 175.873 174.900 0.069 0.000 0.982 47 G CA 0.838 45.986 45.100 0.079 0.000 0.632 47 G HN 0.611 nan 8.290 nan 0.000 0.529 48 K N -0.420 120.035 120.400 0.091 0.000 2.410 48 K HA 0.334 4.654 4.320 -0.000 0.000 0.204 48 K C 1.685 178.331 176.600 0.077 0.000 1.268 48 K CA 1.033 57.360 56.287 0.066 0.000 0.896 48 K CB -0.132 32.389 32.500 0.035 0.000 1.401 48 K HN 0.171 nan 8.250 nan 0.000 0.479 49 D N -1.113 119.339 120.400 0.087 0.000 2.137 49 D HA 0.015 4.655 4.640 -0.000 0.000 0.202 49 D C -0.449 175.710 176.300 -0.236 0.000 0.970 49 D CA 1.252 55.268 54.000 0.026 0.000 0.837 49 D CB 0.317 41.232 40.800 0.192 0.000 0.981 49 D HN 0.031 nan 8.370 nan 0.000 0.475 50 Y N -1.249 118.996 120.300 -0.091 0.000 2.624 50 Y HA 0.280 4.830 4.550 0.000 0.000 0.334 50 Y C -1.066 174.569 175.900 -0.441 0.000 1.155 50 Y CA -1.168 56.696 58.100 -0.393 0.000 1.046 50 Y CB 1.250 39.102 38.460 -1.013 0.000 1.316 50 Y HN -0.339 nan 8.280 nan 0.000 0.457 51 N N 1.835 120.465 118.700 -0.117 0.000 2.469 51 N HA 0.355 5.095 4.740 -0.000 0.000 0.239 51 N C -1.632 173.807 175.510 -0.118 0.000 1.053 51 N CA -0.319 52.699 53.050 -0.054 0.000 0.937 51 N CB 0.304 38.799 38.487 0.013 0.000 1.163 51 N HN 0.246 nan 8.380 nan 0.000 0.509 52 F N 2.250 122.277 119.950 0.128 0.000 2.445 52 F HA 0.270 4.797 4.527 -0.000 0.000 0.359 52 F C 0.908 176.741 175.800 0.056 0.000 1.101 52 F CA -0.686 57.356 58.000 0.069 0.000 1.177 52 F CB 0.384 39.411 39.000 0.046 0.000 1.110 52 F HN 0.068 nan 8.300 nan 0.000 0.522 53 V N -0.201 119.830 119.914 0.196 0.000 3.141 53 V HA 0.798 4.918 4.120 -0.000 0.000 0.312 53 V C -0.187 175.969 176.094 0.105 0.000 1.157 53 V CA -1.068 61.311 62.300 0.131 0.000 1.041 53 V CB 1.447 33.335 31.823 0.109 0.000 1.071 53 V HN 0.696 nan 8.190 nan 0.000 0.441 54 S N 0.502 116.238 115.700 0.060 0.000 2.645 54 S HA 0.411 4.881 4.470 -0.000 0.000 0.266 54 S C 0.962 175.563 174.600 0.000 0.000 1.258 54 S CA 0.119 58.335 58.200 0.027 0.000 0.990 54 S CB 1.330 64.535 63.200 0.009 0.000 0.967 54 S HN 1.057 nan 8.310 nan 0.000 0.556 55 V N 1.130 121.020 119.914 -0.039 0.000 2.407 55 V HA -0.145 3.975 4.120 -0.000 0.000 0.248 55 V C 2.165 178.192 176.094 -0.112 0.000 1.055 55 V CA 2.164 64.389 62.300 -0.125 0.000 1.049 55 V CB -0.946 30.833 31.823 -0.073 0.000 0.662 55 V HN 0.840 nan 8.190 nan 0.000 0.455 56 D N -0.356 120.010 120.400 -0.056 0.000 2.144 56 D HA -0.174 4.466 4.640 -0.000 0.000 0.199 56 D C 2.194 178.460 176.300 -0.056 0.000 0.984 56 D CA 1.493 55.462 54.000 -0.052 0.000 0.834 56 D CB -0.069 40.712 40.800 -0.031 0.000 0.955 56 D HN 0.549 nan 8.370 nan 0.000 0.465 57 E N -0.037 120.140 120.200 -0.040 0.000 2.106 57 E HA -0.144 4.206 4.350 -0.000 0.000 0.192 57 E C 1.889 178.447 176.600 -0.070 0.000 0.984 57 E CA 0.642 57.011 56.400 -0.051 0.000 0.806 57 E CB -0.538 29.143 29.700 -0.032 0.000 0.750 57 E HN 0.182 nan 8.360 nan 0.000 0.458 58 F N 1.430 121.268 119.950 -0.187 0.000 2.102 58 F HA -0.087 4.440 4.527 -0.000 0.000 0.298 58 F C 1.937 177.562 175.800 -0.291 0.000 1.105 58 F CA 1.744 59.607 58.000 -0.229 0.000 1.239 58 F CB -0.084 38.658 39.000 -0.431 0.000 0.991 58 F HN -0.030 nan 8.300 nan 0.000 0.474 59 K N -0.748 119.583 120.400 -0.116 0.000 2.103 59 K HA -0.207 4.113 4.320 -0.000 0.000 0.207 59 K C 2.428 178.961 176.600 -0.111 0.000 1.048 59 K CA 1.499 57.709 56.287 -0.129 0.000 0.930 59 K CB -0.592 31.845 32.500 -0.105 0.000 0.716 59 K HN 0.223 nan 8.250 nan 0.000 0.444 60 S N 0.931 116.565 115.700 -0.110 0.000 2.368 60 S HA -0.128 4.342 4.470 -0.000 0.000 0.225 60 S C 1.986 176.491 174.600 -0.159 0.000 1.030 60 S CA 1.127 59.260 58.200 -0.112 0.000 0.999 60 S CB -0.072 63.068 63.200 -0.101 0.000 0.844 60 S HN 0.184 nan 8.310 nan 0.000 0.459 61 M N 0.606 120.061 119.600 -0.242 0.000 2.080 61 M HA -0.098 4.382 4.480 -0.000 0.000 0.260 61 M C 2.102 178.231 176.300 -0.285 0.000 1.068 61 M CA 1.608 56.665 55.300 -0.405 0.000 1.109 61 M CB -0.673 31.503 32.600 -0.706 0.000 1.342 61 M HN 0.363 nan 8.290 nan 0.000 0.405 62 I N 0.214 120.702 120.570 -0.136 0.000 2.127 62 I HA -0.329 3.841 4.170 -0.000 0.000 0.241 62 I C 2.404 178.507 176.117 -0.024 0.000 1.075 62 I CA 1.589 62.837 61.300 -0.088 0.000 1.334 62 I CB -0.523 37.291 38.000 -0.311 0.000 1.040 62 I HN 0.299 nan 8.210 nan 0.000 0.405 63 K N 0.469 120.838 120.400 -0.051 0.000 2.147 63 K HA -0.122 4.198 4.320 -0.000 0.000 0.205 63 K C 1.234 177.822 176.600 -0.021 0.000 1.049 63 K CA 1.040 57.317 56.287 -0.016 0.000 0.936 63 K CB -0.160 32.325 32.500 -0.025 0.000 0.722 63 K HN 0.349 nan 8.250 nan 0.000 0.446 64 N N 1.212 119.874 118.700 -0.064 0.000 2.276 64 N HA 0.023 4.763 4.740 -0.000 0.000 0.212 64 N C -0.856 174.614 175.510 -0.068 0.000 1.127 64 N CA 0.159 53.168 53.050 -0.069 0.000 0.834 64 N CB 0.238 38.665 38.487 -0.099 0.000 1.014 64 N HN 0.176 nan 8.380 nan 0.000 0.491 65 N N 0.921 119.604 118.700 -0.028 0.000 2.738 65 N HA -0.171 4.569 4.740 -0.000 0.000 0.249 65 N C -0.096 175.375 175.510 -0.065 0.000 1.047 65 N CA 0.432 53.489 53.050 0.012 0.000 0.707 65 N CB -0.777 37.726 38.487 0.027 0.000 0.937 65 N HN 0.452 nan 8.380 nan 0.000 0.545 66 E N -0.803 119.260 120.200 -0.227 0.000 2.474 66 E HA 0.075 4.425 4.350 -0.000 0.000 0.195 66 E C -0.312 176.020 176.600 -0.448 0.000 1.039 66 E CA 0.270 56.441 56.400 -0.383 0.000 0.881 66 E CB 0.319 29.684 29.700 -0.559 0.000 0.970 66 E HN 0.308 nan 8.360 nan 0.000 0.486 67 F N -0.142 119.805 119.950 -0.005 0.000 2.458 67 F HA 0.313 4.840 4.527 -0.000 0.000 0.330 67 F C 1.265 177.129 175.800 0.107 0.000 1.082 67 F CA -0.767 57.273 58.000 0.065 0.000 0.995 67 F CB 0.948 40.063 39.000 0.192 0.000 1.170 67 F HN -0.194 nan 8.300 nan 0.000 0.478 68 I N 0.276 121.036 120.570 0.317 0.000 2.286 68 I HA -0.126 4.044 4.170 -0.000 0.000 0.245 68 I C 0.022 176.282 176.117 0.239 0.000 1.104 68 I CA 1.065 62.494 61.300 0.215 0.000 1.397 68 I CB 0.026 38.119 38.000 0.154 0.000 1.072 68 I HN 0.659 nan 8.210 nan 0.000 0.417 69 E N -0.137 120.238 120.200 0.292 0.000 2.412 69 E HA 0.337 4.687 4.350 -0.000 0.000 0.279 69 E C -1.377 175.358 176.600 0.225 0.000 0.984 69 E CA -0.954 55.559 56.400 0.189 0.000 0.788 69 E CB 0.892 30.650 29.700 0.097 0.000 1.277 69 E HN 0.205 nan 8.360 nan 0.000 0.455 70 W N 0.433 121.711 121.300 -0.038 0.000 3.137 70 W HA 0.888 5.548 4.660 -0.000 0.000 0.324 70 W C -1.755 174.770 176.519 0.011 0.000 1.253 70 W CA -0.810 56.465 57.345 -0.117 0.000 1.183 70 W CB 0.691 29.873 29.460 -0.463 0.000 1.424 70 W HN 1.002 nan 8.180 nan 0.000 0.566 71 A N 1.078 124.067 122.820 0.282 0.000 2.588 71 A HA 0.679 4.999 4.320 -0.000 0.000 0.290 71 A C -1.573 176.142 177.584 0.217 0.000 1.136 71 A CA -0.894 51.175 52.037 0.054 0.000 0.681 71 A CB 2.286 21.286 19.000 0.002 0.000 1.282 71 A HN 0.623 nan 8.150 nan 0.000 0.421 72 Q N -0.559 119.288 119.800 0.077 0.000 2.345 72 Q HA 0.678 5.018 4.340 -0.000 0.000 0.268 72 Q C -1.968 174.124 176.000 0.153 0.000 1.054 72 Q CA -0.472 55.355 55.803 0.039 0.000 0.835 72 Q CB 2.689 31.321 28.738 -0.176 0.000 1.339 72 Q HN 0.637 nan 8.270 nan 0.000 0.447 73 F N 0.395 120.382 119.950 0.062 0.000 2.585 73 F HA 0.232 4.759 4.527 0.000 0.000 0.319 73 F C -0.338 175.500 175.800 0.063 0.000 1.165 73 F CA -0.429 57.577 58.000 0.010 0.000 0.949 73 F CB 1.516 40.429 39.000 -0.144 0.000 1.218 73 F HN 0.653 nan 8.300 nan 0.000 0.453 74 S N 3.962 119.265 115.700 -0.662 0.000 3.581 74 S HA -0.121 4.349 4.470 -0.000 0.000 0.354 74 S C 1.125 175.611 174.600 -0.189 0.000 1.059 74 S CA 1.427 59.349 58.200 -0.462 0.000 1.060 74 S CB -1.788 61.065 63.200 -0.577 0.000 0.908 74 S HN 2.303 nan 8.310 nan 0.000 0.475 75 G N -0.359 108.350 108.800 -0.151 0.000 2.179 75 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.260 75 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.260 75 G C -0.242 174.588 174.900 -0.116 0.000 0.977 75 G CA 0.409 45.434 45.100 -0.125 0.000 0.641 75 G HN 0.717 nan 8.290 nan 0.000 0.533 76 N N -1.032 117.636 118.700 -0.052 0.000 2.404 76 N HA 0.689 5.429 4.740 -0.000 0.000 0.297 76 N C -0.830 174.609 175.510 -0.118 0.000 1.163 76 N CA -0.770 52.247 53.050 -0.055 0.000 0.864 76 N CB 0.902 39.366 38.487 -0.039 0.000 1.247 76 N HN 0.132 nan 8.380 nan 0.000 0.510 77 Y N 0.599 120.636 120.300 -0.438 0.000 2.387 77 Y HA 0.459 5.009 4.550 -0.000 0.000 0.330 77 Y C -0.752 174.741 175.900 -0.678 0.000 1.133 77 Y CA -0.278 57.423 58.100 -0.664 0.000 1.152 77 Y CB 0.699 38.100 38.460 -1.765 0.000 1.215 77 Y HN 0.390 nan 8.280 nan 0.000 0.466 78 Y N -0.148 120.129 120.300 -0.038 0.000 2.492 78 Y HA 0.758 5.308 4.550 -0.000 0.000 0.346 78 Y C 0.230 176.376 175.900 0.410 0.000 0.997 78 Y CA -1.511 56.724 58.100 0.226 0.000 1.025 78 Y CB 2.574 41.133 38.460 0.166 0.000 1.263 78 Y HN 0.718 nan 8.280 nan 0.000 0.454 79 G N 0.108 109.251 108.800 0.573 0.000 2.667 79 G HA2 0.483 4.443 3.960 -0.000 0.000 0.294 79 G HA3 0.483 4.443 3.960 -0.000 0.000 0.294 79 G C -1.721 173.432 174.900 0.421 0.000 1.467 79 G CA -0.984 44.308 45.100 0.320 0.000 0.852 79 G HN 0.410 nan 8.290 nan 0.000 0.521 80 S N 0.703 116.628 115.700 0.375 0.000 2.438 80 S HA 0.620 5.090 4.470 -0.000 0.000 0.293 80 S C 0.632 175.444 174.600 0.353 0.000 1.141 80 S CA -0.336 58.032 58.200 0.280 0.000 1.080 80 S CB 1.060 64.362 63.200 0.169 0.000 0.978 80 S HN 1.032 nan 8.310 nan 0.000 0.479 81 T N 0.223 114.889 114.554 0.185 0.000 2.909 81 T HA 0.378 4.728 4.350 -0.000 0.000 0.286 81 T C 1.481 176.185 174.700 0.006 0.000 1.002 81 T CA -0.920 61.197 62.100 0.028 0.000 1.074 81 T CB 0.937 69.726 68.868 -0.133 0.000 0.984 81 T HN 0.176 nan 8.240 nan 0.000 0.495 82 V N 2.519 122.418 119.914 -0.025 0.000 2.282 82 V HA -0.204 3.916 4.120 -0.000 0.000 0.249 82 V C 3.106 179.181 176.094 -0.033 0.000 1.057 82 V CA 2.478 64.768 62.300 -0.018 0.000 1.032 82 V CB -1.705 30.100 31.823 -0.030 0.000 0.645 82 V HN 1.097 nan 8.190 nan 0.000 0.447 83 A N -0.567 122.214 122.820 -0.064 0.000 1.865 83 A HA -0.277 4.043 4.320 -0.000 0.000 0.217 83 A C 2.578 180.139 177.584 -0.038 0.000 1.191 83 A CA 2.515 54.519 52.037 -0.055 0.000 0.623 83 A CB -0.992 17.962 19.000 -0.077 0.000 0.826 83 A HN 0.492 nan 8.150 nan 0.000 0.444 84 S N -0.812 114.863 115.700 -0.041 0.000 2.368 84 S HA -0.127 4.343 4.470 -0.000 0.000 0.225 84 S C 1.899 176.486 174.600 -0.022 0.000 1.030 84 S CA 1.625 59.805 58.200 -0.034 0.000 0.999 84 S CB -0.512 62.658 63.200 -0.050 0.000 0.844 84 S HN 0.301 nan 8.310 nan 0.000 0.459 85 V N 3.334 123.239 119.914 -0.016 0.000 2.407 85 V HA -0.179 3.941 4.120 -0.000 0.000 0.248 85 V C 2.517 178.613 176.094 0.003 0.000 1.055 85 V CA 2.146 64.444 62.300 -0.004 0.000 1.049 85 V CB -0.762 31.064 31.823 0.005 0.000 0.662 85 V HN 0.700 nan 8.190 nan 0.000 0.455 86 K N 0.245 120.643 120.400 -0.002 0.000 2.103 86 K HA -0.166 4.154 4.320 -0.000 0.000 0.204 86 K C 1.964 178.566 176.600 0.002 0.000 1.052 86 K CA 1.423 57.710 56.287 0.000 0.000 0.945 86 K CB -0.370 32.127 32.500 -0.005 0.000 0.722 86 K HN 0.458 nan 8.250 nan 0.000 0.443 87 Q N 0.969 120.768 119.800 -0.001 0.000 2.181 87 Q HA -0.102 4.238 4.340 -0.000 0.000 0.205 87 Q C 2.206 178.216 176.000 0.017 0.000 0.980 87 Q CA 1.522 57.328 55.803 0.005 0.000 0.862 87 Q CB -0.114 28.624 28.738 0.001 0.000 0.905 87 Q HN 0.194 nan 8.270 nan 0.000 0.429 88 V N -0.050 119.878 119.914 0.024 0.000 2.302 88 V HA -0.191 3.929 4.120 -0.000 0.000 0.243 88 V C 2.200 178.318 176.094 0.041 0.000 1.036 88 V CA 1.687 64.014 62.300 0.045 0.000 1.020 88 V CB -0.407 31.455 31.823 0.065 0.000 0.657 88 V HN 0.244 nan 8.190 nan 0.000 0.453 89 S N -0.246 115.473 115.700 0.031 0.000 2.348 89 S HA -0.232 4.238 4.470 -0.000 0.000 0.221 89 S C 2.123 176.731 174.600 0.014 0.000 1.033 89 S CA 1.796 60.009 58.200 0.022 0.000 1.010 89 S CB -0.382 62.827 63.200 0.016 0.000 0.891 89 S HN 0.501 nan 8.310 nan 0.000 0.442 90 K N 1.403 121.809 120.400 0.012 0.000 2.034 90 K HA -0.111 4.209 4.320 -0.000 0.000 0.214 90 K C 2.156 178.763 176.600 0.010 0.000 1.051 90 K CA 1.816 58.108 56.287 0.008 0.000 0.931 90 K CB -0.849 31.654 32.500 0.006 0.000 0.715 90 K HN 0.248 nan 8.250 nan 0.000 0.446 91 S N -0.644 115.066 115.700 0.016 0.000 2.441 91 S HA -0.121 4.349 4.470 -0.000 0.000 0.242 91 S C 1.151 175.761 174.600 0.016 0.000 1.018 91 S CA 1.611 59.823 58.200 0.020 0.000 0.988 91 S CB -0.448 62.771 63.200 0.032 0.000 0.778 91 S HN 0.733 nan 8.310 nan 0.000 0.498 92 G N 0.272 109.079 108.800 0.012 0.000 2.144 92 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.218 92 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.218 92 G C -0.104 174.792 174.900 -0.007 0.000 0.988 92 G CA 0.082 45.182 45.100 0.001 0.000 0.659 92 G HN 0.498 nan 8.290 nan 0.000 0.522 93 K N -0.046 120.361 120.400 0.012 0.000 2.168 93 K HA 0.649 4.969 4.320 -0.000 0.000 0.239 93 K C -0.189 176.420 176.600 0.016 0.000 0.999 93 K CA -0.579 55.712 56.287 0.005 0.000 0.900 93 K CB 1.121 33.662 32.500 0.069 0.000 1.111 93 K HN 0.025 nan 8.250 nan 0.000 0.452 94 T N 0.938 115.494 114.554 0.003 0.000 2.771 94 T HA 0.084 4.434 4.350 -0.000 0.000 0.291 94 T C -0.457 174.373 174.700 0.217 0.000 0.954 94 T CA -0.377 61.777 62.100 0.089 0.000 1.045 94 T CB 0.308 69.227 68.868 0.085 0.000 0.917 94 T HN 0.503 nan 8.240 nan 0.000 0.484 95 C N 6.171 125.556 119.300 0.141 0.000 2.499 95 C HA 0.576 5.036 4.460 -0.000 0.000 0.386 95 C C 0.112 175.183 174.990 0.134 0.000 1.293 95 C CA -0.798 58.307 59.018 0.145 0.000 1.884 95 C CB -1.684 26.097 27.740 0.069 0.000 2.509 95 C HN 0.770 nan 8.230 nan 0.000 0.566 96 I N 6.293 126.983 120.570 0.199 0.000 2.377 96 I HA 0.416 4.586 4.170 -0.000 0.000 0.293 96 I C -0.662 175.518 176.117 0.105 0.000 0.987 96 I CA -0.414 60.984 61.300 0.163 0.000 1.185 96 I CB 1.499 39.639 38.000 0.233 0.000 1.341 96 I HN 0.421 nan 8.210 nan 0.000 0.455 97 L N 5.692 126.939 121.223 0.041 0.000 2.305 97 L HA 0.374 4.714 4.340 -0.000 0.000 0.284 97 L C -0.503 176.396 176.870 0.047 0.000 1.013 97 L CA -0.227 54.600 54.840 -0.021 0.000 0.819 97 L CB 1.322 43.368 42.059 -0.020 0.000 1.227 97 L HN 0.417 nan 8.230 nan 0.000 0.417 98 D N 5.107 125.538 120.400 0.052 0.000 2.472 98 D HA 0.517 5.157 4.640 -0.000 0.000 0.234 98 D C -0.739 175.605 176.300 0.072 0.000 1.088 98 D CA -0.181 53.895 54.000 0.127 0.000 0.882 98 D CB 0.464 41.433 40.800 0.282 0.000 1.037 98 D HN 0.418 nan 8.370 nan 0.000 0.520 99 I N -0.411 120.201 120.570 0.070 0.000 3.264 99 I HA 0.652 4.822 4.170 -0.000 0.000 0.315 99 I C -0.554 175.593 176.117 0.049 0.000 1.154 99 I CA -1.103 60.230 61.300 0.054 0.000 0.962 99 I CB 2.025 40.070 38.000 0.074 0.000 1.265 99 I HN 0.028 nan 8.210 nan 0.000 0.463 100 D N 1.825 122.228 120.400 0.005 0.000 2.511 100 D HA 0.175 4.815 4.640 -0.000 0.000 0.276 100 D C 0.972 177.310 176.300 0.062 0.000 1.220 100 D CA -0.649 53.354 54.000 0.004 0.000 1.077 100 D CB 0.749 41.492 40.800 -0.095 0.000 1.126 100 D HN 0.850 nan 8.370 nan 0.000 0.583 101 M N -0.690 118.945 119.600 0.059 0.000 2.229 101 M HA -0.191 4.289 4.480 -0.000 0.000 0.264 101 M C 1.795 178.073 176.300 -0.037 0.000 1.063 101 M CA 1.401 56.732 55.300 0.052 0.000 1.114 101 M CB -0.149 32.459 32.600 0.013 0.000 1.387 101 M HN 0.357 nan 8.290 nan 0.000 0.420 102 Q N -0.123 119.643 119.800 -0.058 0.000 2.061 102 Q HA -0.155 4.185 4.340 -0.000 0.000 0.204 102 Q C 2.058 178.032 176.000 -0.043 0.000 0.984 102 Q CA 1.680 57.433 55.803 -0.084 0.000 0.846 102 Q CB -0.569 28.117 28.738 -0.086 0.000 0.902 102 Q HN 0.759 nan 8.270 nan 0.000 0.421 103 G N 0.277 109.080 108.800 0.006 0.000 2.418 103 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.217 103 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.217 103 G C 1.534 176.500 174.900 0.110 0.000 1.158 103 G CA 0.821 45.953 45.100 0.053 0.000 0.771 103 G HN 0.203 nan 8.290 nan 0.000 0.545 104 V N 0.825 120.829 119.914 0.151 0.000 2.287 104 V HA -0.207 3.913 4.120 -0.000 0.000 0.248 104 V C 2.812 178.987 176.094 0.136 0.000 1.053 104 V CA 2.330 64.783 62.300 0.254 0.000 1.027 104 V CB -0.438 31.575 31.823 0.318 0.000 0.646 104 V HN 0.365 nan 8.190 nan 0.000 0.447 105 K N -0.172 120.244 120.400 0.026 0.000 2.097 105 K HA -0.144 4.176 4.320 -0.000 0.000 0.206 105 K C 2.404 178.994 176.600 -0.016 0.000 1.049 105 K CA 1.669 57.930 56.287 -0.044 0.000 0.933 105 K CB -0.282 32.121 32.500 -0.162 0.000 0.717 105 K HN 0.395 nan 8.250 nan 0.000 0.442 106 S N 0.616 116.318 115.700 0.002 0.000 2.355 106 S HA -0.096 4.374 4.470 -0.000 0.000 0.222 106 S C 2.071 176.714 174.600 0.072 0.000 1.031 106 S CA 1.056 59.264 58.200 0.013 0.000 0.993 106 S CB -0.112 63.088 63.200 -0.001 0.000 0.859 106 S HN 0.037 nan 8.310 nan 0.000 0.453 107 V N 1.643 121.640 119.914 0.138 0.000 2.515 107 V HA -0.114 4.006 4.120 -0.000 0.000 0.250 107 V C 2.232 178.473 176.094 0.246 0.000 1.058 107 V CA 1.480 63.902 62.300 0.204 0.000 1.064 107 V CB -0.519 31.463 31.823 0.265 0.000 0.675 107 V HN 0.340 nan 8.190 nan 0.000 0.461 108 K N 0.518 121.026 120.400 0.181 0.000 2.152 108 K HA -0.086 4.234 4.320 -0.000 0.000 0.206 108 K C 1.720 178.350 176.600 0.050 0.000 1.048 108 K CA 1.440 57.757 56.287 0.050 0.000 0.933 108 K CB -0.295 32.114 32.500 -0.151 0.000 0.721 108 K HN 0.489 nan 8.250 nan 0.000 0.447 109 A N 0.275 123.121 122.820 0.044 0.000 2.411 109 A HA 0.204 4.524 4.320 -0.000 0.000 0.251 109 A C 0.226 177.840 177.584 0.049 0.000 1.317 109 A CA -0.017 52.038 52.037 0.030 0.000 0.904 109 A CB -0.199 18.806 19.000 0.008 0.000 0.993 109 A HN 0.168 nan 8.150 nan 0.000 0.504 110 I N 0.017 120.633 120.570 0.077 0.000 2.692 110 I HA 0.201 4.370 4.170 -0.000 0.000 0.285 110 I C -1.955 174.210 176.117 0.081 0.000 1.191 110 I CA -1.678 59.668 61.300 0.077 0.000 1.128 110 I CB 1.564 39.616 38.000 0.087 0.000 1.585 110 I HN 0.014 nan 8.210 nan 0.000 0.558 111 P HA -0.206 nan 4.420 nan 0.000 0.218 111 P C 0.942 178.277 177.300 0.058 0.000 1.146 111 P CA 1.426 64.563 63.100 0.062 0.000 0.820 111 P CB 0.189 31.914 31.700 0.043 0.000 0.778 112 E N -1.395 118.835 120.200 0.051 0.000 2.347 112 E HA -0.084 4.266 4.350 -0.000 0.000 0.196 112 E C 1.469 178.094 176.600 0.043 0.000 1.008 112 E CA 0.490 56.915 56.400 0.041 0.000 0.852 112 E CB -0.725 28.997 29.700 0.036 0.000 0.783 112 E HN 0.155 nan 8.360 nan 0.000 0.505 113 L N 0.786 122.042 121.223 0.055 0.000 2.313 113 L HA 0.020 4.360 4.340 -0.000 0.000 0.214 113 L C 0.517 177.408 176.870 0.034 0.000 1.119 113 L CA 0.892 55.757 54.840 0.043 0.000 0.809 113 L CB -0.960 41.128 42.059 0.048 0.000 0.933 113 L HN 0.269 nan 8.230 nan 0.000 0.449 114 N N -0.825 117.909 118.700 0.056 0.000 2.721 114 N HA -0.219 4.521 4.740 -0.000 0.000 0.249 114 N C 0.354 175.882 175.510 0.029 0.000 1.072 114 N CA 0.104 53.188 53.050 0.056 0.000 0.710 114 N CB -0.241 38.266 38.487 0.034 0.000 0.993 114 N HN 0.407 nan 8.380 nan 0.000 0.547 115 A N 0.655 123.474 122.820 -0.001 0.000 2.406 115 A HA 0.356 4.676 4.320 -0.000 0.000 0.243 115 A C 0.536 177.983 177.584 -0.228 0.000 1.082 115 A CA 0.189 52.108 52.037 -0.196 0.000 0.786 115 A CB 0.494 19.244 19.000 -0.416 0.000 1.029 115 A HN 0.382 nan 8.150 nan 0.000 0.495 116 R N -0.374 119.958 120.500 -0.281 0.000 2.540 116 R HA 0.543 4.883 4.340 -0.000 0.000 0.287 116 R C -1.713 174.386 176.300 -0.336 0.000 0.980 116 R CA -0.132 55.921 56.100 -0.077 0.000 0.966 116 R CB 1.041 31.408 30.300 0.111 0.000 1.106 116 R HN 0.572 nan 8.270 nan 0.000 0.480 117 F N 2.141 122.208 119.950 0.195 0.000 2.482 117 F HA 0.425 4.952 4.527 -0.000 0.000 0.331 117 F C -0.298 175.534 175.800 0.052 0.000 1.115 117 F CA -1.014 57.084 58.000 0.165 0.000 0.955 117 F CB 1.587 40.698 39.000 0.186 0.000 1.136 117 F HN 0.197 nan 8.300 nan 0.000 0.452 118 L N 4.650 125.932 121.223 0.098 0.000 2.410 118 L HA 0.664 5.004 4.340 -0.000 0.000 0.270 118 L C -2.001 174.808 176.870 -0.102 0.000 0.983 118 L CA -0.650 54.080 54.840 -0.183 0.000 0.822 118 L CB 1.630 43.464 42.059 -0.377 0.000 1.285 118 L HN 0.484 nan 8.230 nan 0.000 0.409 119 F N 6.164 125.865 119.950 -0.415 0.000 2.507 119 F HA 0.687 5.214 4.527 -0.000 0.000 0.325 119 F C -1.066 174.565 175.800 -0.282 0.000 1.116 119 F CA -0.908 56.809 58.000 -0.470 0.000 0.930 119 F CB 1.348 39.798 39.000 -0.917 0.000 1.146 119 F HN 0.241 nan 8.300 nan 0.000 0.447 120 I N 6.136 126.223 120.570 -0.805 0.000 2.328 120 I HA 0.462 4.632 4.170 -0.000 0.000 0.287 120 I C 0.080 175.641 176.117 -0.927 0.000 1.012 120 I CA -0.565 60.360 61.300 -0.625 0.000 1.195 120 I CB 0.472 38.257 38.000 -0.359 0.000 1.350 120 I HN 0.702 nan 8.210 nan 0.000 0.464 121 A N 9.679 132.092 122.820 -0.678 0.000 2.306 121 A HA 0.886 5.206 4.320 -0.000 0.000 0.330 121 A C -2.467 174.985 177.584 -0.220 0.000 1.146 121 A CA -1.436 50.325 52.037 -0.460 0.000 0.827 121 A CB 0.731 19.640 19.000 -0.150 0.000 1.178 121 A HN 0.448 nan 8.150 nan 0.000 0.490 122 P HA 0.245 nan 4.420 nan 0.000 0.276 122 P C -2.184 175.092 177.300 -0.040 0.000 1.244 122 P CA -1.358 61.699 63.100 -0.072 0.000 0.801 122 P CB 0.272 31.948 31.700 -0.039 0.000 1.006 123 P HA -0.077 nan 4.420 nan 0.000 0.220 123 P C 0.269 177.568 177.300 -0.002 0.000 1.148 123 P CA 1.379 64.470 63.100 -0.015 0.000 0.803 123 P CB 0.058 31.750 31.700 -0.012 0.000 0.782 124 S N -4.276 111.425 115.700 0.001 0.000 2.611 124 S HA 0.218 4.688 4.470 -0.000 0.000 0.270 124 S C 0.486 175.094 174.600 0.014 0.000 1.131 124 S CA -0.698 57.509 58.200 0.012 0.000 0.826 124 S CB 0.636 63.842 63.200 0.010 0.000 1.095 124 S HN -0.241 nan 8.310 nan 0.000 0.461 125 V N 0.937 120.864 119.914 0.021 0.000 2.548 125 V HA -0.038 4.082 4.120 -0.000 0.000 0.249 125 V C 2.713 178.817 176.094 0.017 0.000 1.055 125 V CA 2.351 64.665 62.300 0.023 0.000 1.065 125 V CB -0.942 30.899 31.823 0.029 0.000 0.681 125 V HN 0.958 nan 8.190 nan 0.000 0.462 126 E N 0.883 121.092 120.200 0.014 0.000 2.051 126 E HA -0.211 4.139 4.350 -0.000 0.000 0.192 126 E C 1.910 178.515 176.600 0.008 0.000 0.991 126 E CA 1.563 57.969 56.400 0.011 0.000 0.799 126 E CB -0.405 29.301 29.700 0.009 0.000 0.748 126 E HN 0.589 nan 8.360 nan 0.000 0.449 127 D N -0.178 120.225 120.400 0.006 0.000 2.144 127 D HA -0.159 4.481 4.640 -0.000 0.000 0.199 127 D C 1.973 178.275 176.300 0.003 0.000 0.984 127 D CA 0.715 54.717 54.000 0.003 0.000 0.834 127 D CB -0.192 40.607 40.800 -0.001 0.000 0.955 127 D HN 0.181 nan 8.370 nan 0.000 0.465 128 L N 1.644 122.870 121.223 0.004 0.000 2.046 128 L HA -0.153 4.187 4.340 -0.000 0.000 0.208 128 L C 2.169 179.046 176.870 0.011 0.000 1.077 128 L CA 1.729 56.573 54.840 0.005 0.000 0.747 128 L CB -0.524 41.541 42.059 0.010 0.000 0.896 128 L HN -0.151 nan 8.230 nan 0.000 0.432 129 K N -0.559 119.849 120.400 0.013 0.000 2.063 129 K HA -0.224 4.096 4.320 -0.000 0.000 0.208 129 K C 2.165 178.772 176.600 0.012 0.000 1.048 129 K CA 1.629 57.924 56.287 0.014 0.000 0.928 129 K CB -0.056 32.452 32.500 0.014 0.000 0.713 129 K HN 0.299 nan 8.250 nan 0.000 0.442 130 K N 0.110 120.515 120.400 0.009 0.000 2.057 130 K HA -0.137 4.183 4.320 -0.000 0.000 0.207 130 K C 2.299 178.903 176.600 0.007 0.000 1.049 130 K CA 1.572 57.864 56.287 0.007 0.000 0.931 130 K CB -0.066 32.438 32.500 0.005 0.000 0.714 130 K HN 0.123 nan 8.250 nan 0.000 0.440 131 R N 0.620 121.124 120.500 0.006 0.000 2.096 131 R HA -0.072 4.268 4.340 -0.000 0.000 0.235 131 R C 2.313 178.619 176.300 0.010 0.000 1.127 131 R CA 1.136 57.239 56.100 0.006 0.000 0.968 131 R CB -0.232 30.070 30.300 0.002 0.000 0.861 131 R HN 0.155 nan 8.270 nan 0.000 0.440 132 L N 0.376 121.607 121.223 0.014 0.000 2.072 132 L HA -0.137 4.203 4.340 -0.000 0.000 0.205 132 L C 2.043 178.924 176.870 0.018 0.000 1.079 132 L CA 1.339 56.191 54.840 0.019 0.000 0.752 132 L CB -0.339 41.735 42.059 0.024 0.000 0.906 132 L HN 0.242 nan 8.230 nan 0.000 0.436 133 E N 0.086 120.295 120.200 0.015 0.000 2.150 133 E HA -0.126 4.224 4.350 -0.000 0.000 0.193 133 E C 2.180 178.787 176.600 0.012 0.000 0.985 133 E CA 0.915 57.323 56.400 0.013 0.000 0.814 133 E CB -0.269 29.438 29.700 0.011 0.000 0.752 133 E HN 0.535 nan 8.360 nan 0.000 0.466 134 G N 1.536 110.343 108.800 0.010 0.000 2.471 134 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.219 134 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.219 134 G C 1.525 176.431 174.900 0.010 0.000 1.125 134 G CA 0.110 45.215 45.100 0.009 0.000 0.775 134 G HN 0.106 nan 8.290 nan 0.000 0.548 135 R N -0.314 120.193 120.500 0.013 0.000 2.161 135 R HA 0.174 4.514 4.340 -0.000 0.000 0.213 135 R C 2.056 178.366 176.300 0.016 0.000 1.055 135 R CA 0.670 56.779 56.100 0.015 0.000 0.996 135 R CB -0.091 30.221 30.300 0.020 0.000 0.901 135 R HN 0.361 nan 8.270 nan 0.000 0.456 136 G N 1.022 109.832 108.800 0.015 0.000 2.205 136 G HA2 -0.348 3.612 3.960 -0.000 0.000 0.261 136 G HA3 -0.348 3.612 3.960 -0.000 0.000 0.261 136 G C 1.056 175.966 174.900 0.017 0.000 0.980 136 G CA 0.976 46.085 45.100 0.014 0.000 0.632 136 G HN 0.480 nan 8.290 nan 0.000 0.533 137 T N -1.880 112.686 114.554 0.021 0.000 3.067 137 T HA 0.392 4.742 4.350 -0.000 0.000 0.257 137 T C 0.742 175.458 174.700 0.027 0.000 1.105 137 T CA 1.178 63.292 62.100 0.025 0.000 1.104 137 T CB 0.426 69.312 68.868 0.031 0.000 0.925 137 T HN 0.521 nan 8.240 nan 0.000 0.498 138 E N 1.956 122.172 120.200 0.026 0.000 2.264 138 E HA 0.426 4.776 4.350 -0.000 0.000 0.260 138 E C -0.065 176.547 176.600 0.019 0.000 0.961 138 E CA -0.612 55.804 56.400 0.027 0.000 0.834 138 E CB 1.499 31.219 29.700 0.034 0.000 1.230 138 E HN 0.399 nan 8.360 nan 0.000 0.412 139 T N -2.271 112.293 114.554 0.016 0.000 2.770 139 T HA 0.133 4.483 4.350 -0.000 0.000 0.281 139 T C 1.080 175.787 174.700 0.011 0.000 0.981 139 T CA -0.577 61.530 62.100 0.011 0.000 0.955 139 T CB 1.222 70.094 68.868 0.006 0.000 1.060 139 T HN 0.402 nan 8.240 nan 0.000 0.531 140 E N 0.242 120.446 120.200 0.008 0.000 2.072 140 E HA -0.143 4.207 4.350 -0.000 0.000 0.191 140 E C 1.966 178.570 176.600 0.007 0.000 0.985 140 E CA 1.218 57.623 56.400 0.008 0.000 0.801 140 E CB -0.037 29.666 29.700 0.005 0.000 0.750 140 E HN 0.694 nan 8.360 nan 0.000 0.452 141 E N 0.221 120.423 120.200 0.003 0.000 2.072 141 E HA -0.134 4.216 4.350 -0.000 0.000 0.191 141 E C 2.066 178.667 176.600 0.002 0.000 0.985 141 E CA 1.396 57.796 56.400 -0.000 0.000 0.801 141 E CB -0.298 29.399 29.700 -0.006 0.000 0.750 141 E HN 0.176 nan 8.360 nan 0.000 0.452 142 S N 0.079 115.782 115.700 0.005 0.000 2.406 142 S HA -0.090 4.380 4.470 -0.000 0.000 0.228 142 S C 2.017 176.633 174.600 0.026 0.000 1.020 142 S CA 0.610 58.818 58.200 0.013 0.000 0.965 142 S CB -0.306 62.904 63.200 0.018 0.000 0.798 142 S HN 0.180 nan 8.310 nan 0.000 0.488 143 I N 2.574 123.158 120.570 0.024 0.000 2.315 143 I HA -0.129 4.041 4.170 -0.000 0.000 0.248 143 I C 2.356 178.488 176.117 0.026 0.000 1.117 143 I CA 0.914 62.231 61.300 0.028 0.000 1.404 143 I CB -0.430 37.584 38.000 0.023 0.000 1.071 143 I HN 0.303 nan 8.210 nan 0.000 0.419 144 N N 0.947 119.658 118.700 0.018 0.000 2.120 144 N HA -0.239 4.501 4.740 -0.000 0.000 0.188 144 N C 1.829 177.351 175.510 0.019 0.000 1.024 144 N CA 1.267 54.327 53.050 0.016 0.000 0.852 144 N CB -0.294 38.199 38.487 0.009 0.000 1.003 144 N HN 0.381 nan 8.380 nan 0.000 0.424 145 K N 1.333 121.744 120.400 0.019 0.000 2.057 145 K HA -0.012 4.308 4.320 -0.000 0.000 0.207 145 K C 2.011 178.638 176.600 0.045 0.000 1.049 145 K CA 1.035 57.335 56.287 0.022 0.000 0.931 145 K CB 0.096 32.602 32.500 0.009 0.000 0.714 145 K HN 0.042 nan 8.250 nan 0.000 0.440 146 R N 0.184 120.718 120.500 0.056 0.000 2.115 146 R HA 0.025 4.365 4.340 -0.000 0.000 0.226 146 R C 2.258 178.592 176.300 0.057 0.000 1.100 146 R CA 1.115 57.259 56.100 0.074 0.000 0.980 146 R CB -0.177 30.169 30.300 0.077 0.000 0.875 146 R HN 0.222 nan 8.270 nan 0.000 0.445 147 L N -0.037 121.213 121.223 0.043 0.000 2.156 147 L HA -0.107 4.233 4.340 -0.000 0.000 0.208 147 L C 2.115 179.008 176.870 0.039 0.000 1.095 147 L CA 0.996 55.859 54.840 0.039 0.000 0.770 147 L CB -0.281 41.795 42.059 0.030 0.000 0.914 147 L HN 0.148 nan 8.230 nan 0.000 0.439 148 S N 0.251 115.971 115.700 0.034 0.000 2.368 148 S HA -0.112 4.358 4.470 -0.000 0.000 0.224 148 S C 2.250 176.872 174.600 0.036 0.000 1.029 148 S CA 1.097 59.314 58.200 0.029 0.000 0.988 148 S CB -0.229 62.982 63.200 0.019 0.000 0.838 148 S HN 0.480 nan 8.310 nan 0.000 0.462 149 A N 1.700 124.548 122.820 0.047 0.000 1.933 149 A HA 0.075 4.395 4.320 -0.000 0.000 0.218 149 A C 2.342 179.968 177.584 0.070 0.000 1.175 149 A CA 1.721 53.792 52.037 0.056 0.000 0.628 149 A CB -1.036 18.011 19.000 0.078 0.000 0.814 149 A HN 0.517 nan 8.150 nan 0.000 0.444 150 A N -0.950 121.916 122.820 0.076 0.000 1.930 150 A HA -0.179 4.141 4.320 -0.000 0.000 0.217 150 A C 2.114 179.761 177.584 0.105 0.000 1.175 150 A CA 1.567 53.664 52.037 0.101 0.000 0.627 150 A CB -0.505 18.544 19.000 0.082 0.000 0.815 150 A HN 0.644 nan 8.150 nan 0.000 0.443 151 Q N -0.688 119.154 119.800 0.070 0.000 2.084 151 Q HA -0.116 4.224 4.340 -0.000 0.000 0.202 151 Q C 2.437 178.468 176.000 0.052 0.000 0.978 151 Q CA 1.323 57.161 55.803 0.058 0.000 0.844 151 Q CB -0.371 28.390 28.738 0.039 0.000 0.898 151 Q HN 0.693 nan 8.270 nan 0.000 0.426 152 A N 1.288 124.134 122.820 0.043 0.000 1.902 152 A HA -0.243 4.077 4.320 -0.000 0.000 0.217 152 A C 1.799 179.409 177.584 0.044 0.000 1.181 152 A CA 1.588 53.642 52.037 0.028 0.000 0.623 152 A CB -0.416 18.587 19.000 0.006 0.000 0.818 152 A HN 0.346 nan 8.150 nan 0.000 0.443 153 E N -0.295 119.945 120.200 0.067 0.000 2.106 153 E HA -0.106 4.244 4.350 -0.000 0.000 0.192 153 E C 1.901 178.465 176.600 -0.061 0.000 0.984 153 E CA 0.947 57.377 56.400 0.051 0.000 0.806 153 E CB -0.263 29.540 29.700 0.172 0.000 0.750 153 E HN 0.631 nan 8.360 nan 0.000 0.458 154 L N 0.489 121.745 121.223 0.055 0.000 2.141 154 L HA -0.141 4.199 4.340 -0.000 0.000 0.209 154 L C 2.509 179.374 176.870 -0.007 0.000 1.094 154 L CA 0.867 55.735 54.840 0.047 0.000 0.763 154 L CB -0.335 41.794 42.059 0.116 0.000 0.908 154 L HN 0.134 nan 8.230 nan 0.000 0.437 155 A N -0.915 121.916 122.820 0.019 0.000 1.897 155 A HA -0.248 4.072 4.320 -0.000 0.000 0.215 155 A C 2.178 179.777 177.584 0.025 0.000 1.181 155 A CA 1.063 53.111 52.037 0.018 0.000 0.620 155 A CB -0.778 18.239 19.000 0.027 0.000 0.821 155 A HN 0.410 nan 8.150 nan 0.000 0.443 156 Y N 0.975 121.202 120.300 -0.121 0.000 2.224 156 Y HA -0.122 4.428 4.550 0.000 0.000 0.289 156 Y C 2.587 178.372 175.900 -0.193 0.000 1.146 156 Y CA 0.850 58.855 58.100 -0.157 0.000 1.182 156 Y CB -0.658 37.702 38.460 -0.166 0.000 0.983 156 Y HN 0.303 nan 8.280 nan 0.000 0.524 157 A N -0.035 122.613 122.820 -0.287 0.000 2.019 157 A HA -0.177 4.143 4.320 -0.000 0.000 0.219 157 A C 2.029 179.491 177.584 -0.204 0.000 1.164 157 A CA 1.649 53.505 52.037 -0.301 0.000 0.644 157 A CB -0.630 18.167 19.000 -0.339 0.000 0.805 157 A HN 0.610 nan 8.150 nan 0.000 0.449 158 E N -0.424 119.692 120.200 -0.141 0.000 2.478 158 E HA -0.082 4.268 4.350 -0.000 0.000 0.198 158 E C 1.607 178.136 176.600 -0.117 0.000 1.046 158 E CA 1.020 57.364 56.400 -0.093 0.000 0.870 158 E CB -0.162 29.509 29.700 -0.048 0.000 0.818 158 E HN 0.849 nan 8.360 nan 0.000 0.527 159 T N -3.141 111.301 114.554 -0.188 0.000 3.148 159 T HA 0.139 4.489 4.350 -0.000 0.000 0.253 159 T C 1.461 176.029 174.700 -0.219 0.000 1.134 159 T CA 0.429 62.418 62.100 -0.184 0.000 1.051 159 T CB 0.350 69.097 68.868 -0.202 0.000 0.959 159 T HN 0.188 nan 8.240 nan 0.000 0.525 160 G N 0.749 109.403 108.800 -0.242 0.000 2.160 160 G HA2 -0.130 3.830 3.960 -0.000 0.000 0.244 160 G HA3 -0.130 3.830 3.960 -0.000 0.000 0.244 160 G C 0.939 175.643 174.900 -0.327 0.000 1.022 160 G CA 0.021 44.994 45.100 -0.211 0.000 0.741 160 G HN 1.027 nan 8.290 nan 0.000 0.508 161 A N -0.512 121.951 122.820 -0.594 0.000 2.067 161 A HA 0.198 4.518 4.320 -0.000 0.000 0.219 161 A C 1.162 178.295 177.584 -0.752 0.000 1.158 161 A CA 1.260 52.814 52.037 -0.805 0.000 0.661 161 A CB -0.254 17.885 19.000 -1.435 0.000 0.801 161 A HN 0.691 nan 8.150 nan 0.000 0.452 162 H N -0.801 118.102 119.070 -0.277 0.000 2.502 162 H HA 0.189 4.745 4.556 -0.000 0.000 0.338 162 H C -0.072 175.242 175.328 -0.024 0.000 1.155 162 H CA -0.562 55.428 56.048 -0.096 0.000 1.237 162 H CB 1.069 30.803 29.762 -0.046 0.000 1.534 162 H HN 0.226 nan 8.280 nan 0.000 0.523 163 D N 0.545 121.070 120.400 0.208 0.000 2.183 163 D HA -0.069 4.571 4.640 -0.000 0.000 0.203 163 D C 0.529 176.878 176.300 0.081 0.000 0.969 163 D CA 1.474 55.586 54.000 0.186 0.000 0.842 163 D CB 0.602 41.618 40.800 0.361 0.000 0.957 163 D HN 0.288 nan 8.370 nan 0.000 0.484 164 K N -0.209 120.140 120.400 -0.084 0.000 2.542 164 K HA 0.368 4.688 4.320 -0.000 0.000 0.259 164 K C -1.809 174.700 176.600 -0.151 0.000 0.932 164 K CA -0.545 55.629 56.287 -0.187 0.000 0.820 164 K CB 2.398 34.586 32.500 -0.519 0.000 1.345 164 K HN -0.330 nan 8.250 nan 0.000 0.432 165 V N 5.277 125.151 119.914 -0.067 0.000 2.417 165 V HA 0.556 4.676 4.120 -0.000 0.000 0.291 165 V C -0.368 175.685 176.094 -0.068 0.000 1.024 165 V CA -0.678 61.611 62.300 -0.017 0.000 0.861 165 V CB 1.391 33.269 31.823 0.092 0.000 0.985 165 V HN 0.680 nan 8.190 nan 0.000 0.436 166 I N 4.792 125.289 120.570 -0.122 0.000 2.406 166 I HA 0.406 4.576 4.170 -0.000 0.000 0.290 166 I C -0.471 175.572 176.117 -0.122 0.000 0.999 166 I CA -0.815 60.417 61.300 -0.114 0.000 1.124 166 I CB 2.174 40.095 38.000 -0.131 0.000 1.289 166 I HN 0.264 nan 8.210 nan 0.000 0.441 167 V N 5.727 125.597 119.914 -0.074 0.000 2.385 167 V HA 0.146 4.266 4.120 -0.000 0.000 0.269 167 V C 0.253 176.308 176.094 -0.066 0.000 1.043 167 V CA -0.481 61.776 62.300 -0.072 0.000 0.906 167 V CB 1.127 32.930 31.823 -0.034 0.000 0.995 167 V HN 0.620 nan 8.190 nan 0.000 0.467 168 N N 4.315 122.963 118.700 -0.086 0.000 2.719 168 N HA 0.129 4.869 4.740 -0.000 0.000 0.243 168 N C 0.238 175.723 175.510 -0.040 0.000 1.104 168 N CA -0.569 52.445 53.050 -0.060 0.000 0.981 168 N CB 0.618 39.062 38.487 -0.072 0.000 1.290 168 N HN 0.714 nan 8.380 nan 0.000 0.513 169 D N 0.544 120.929 120.400 -0.025 0.000 2.424 169 D HA 0.191 4.831 4.640 -0.000 0.000 0.220 169 D C -0.768 175.527 176.300 -0.008 0.000 1.150 169 D CA -0.272 53.718 54.000 -0.016 0.000 0.831 169 D CB 0.017 40.810 40.800 -0.011 0.000 0.981 169 D HN 0.429 nan 8.370 nan 0.000 0.500 170 D N -0.677 119.721 120.400 -0.004 0.000 2.530 170 D HA 0.014 4.654 4.640 -0.000 0.000 0.193 170 D C 0.234 176.542 176.300 0.013 0.000 1.243 170 D CA -0.590 53.412 54.000 0.004 0.000 0.803 170 D CB 0.786 41.593 40.800 0.010 0.000 1.955 170 D HN -0.104 nan 8.370 nan 0.000 0.529 171 L N 3.496 124.725 121.223 0.010 0.000 2.017 171 L HA 0.036 4.376 4.340 -0.000 0.000 0.208 171 L C 1.258 178.164 176.870 0.059 0.000 1.073 171 L CA 2.096 56.946 54.840 0.017 0.000 0.745 171 L CB -0.362 41.690 42.059 -0.011 0.000 0.894 171 L HN 0.541 nan 8.230 nan 0.000 0.432 172 D N -0.477 119.955 120.400 0.054 0.000 2.144 172 D HA -0.179 4.461 4.640 -0.000 0.000 0.200 172 D C 2.110 178.484 176.300 0.122 0.000 0.978 172 D CA 1.036 55.097 54.000 0.101 0.000 0.833 172 D CB -0.134 40.704 40.800 0.064 0.000 0.961 172 D HN 0.380 nan 8.370 nan 0.000 0.470 173 K N 0.898 121.342 120.400 0.072 0.000 2.057 173 K HA -0.054 4.266 4.320 -0.000 0.000 0.206 173 K C 1.927 178.560 176.600 0.056 0.000 1.050 173 K CA 1.130 57.452 56.287 0.057 0.000 0.935 173 K CB -0.045 32.474 32.500 0.033 0.000 0.715 173 K HN 0.011 nan 8.250 nan 0.000 0.439 174 A N 0.470 123.322 122.820 0.053 0.000 1.933 174 A HA -0.198 4.122 4.320 -0.000 0.000 0.218 174 A C 2.057 179.685 177.584 0.073 0.000 1.175 174 A CA 1.302 53.361 52.037 0.037 0.000 0.628 174 A CB -0.809 18.199 19.000 0.014 0.000 0.814 174 A HN 0.545 nan 8.150 nan 0.000 0.444 175 Y N 0.461 120.759 120.300 -0.004 0.000 2.181 175 Y HA -0.161 4.389 4.550 0.000 0.000 0.288 175 Y C 2.334 178.260 175.900 0.043 0.000 1.146 175 Y CA 2.011 60.118 58.100 0.012 0.000 1.164 175 Y CB -0.169 38.302 38.460 0.019 0.000 0.982 175 Y HN 0.118 nan 8.280 nan 0.000 0.515 176 K N 1.027 121.432 120.400 0.009 0.000 2.001 176 K HA -0.233 4.087 4.320 -0.000 0.000 0.214 176 K C 1.994 178.562 176.600 -0.054 0.000 1.050 176 K CA 2.261 58.525 56.287 -0.037 0.000 0.934 176 K CB -0.560 31.960 32.500 0.033 0.000 0.718 176 K HN 0.540 nan 8.250 nan 0.000 0.443 177 E N 0.761 120.951 120.200 -0.016 0.000 2.085 177 E HA -0.197 4.153 4.350 -0.000 0.000 0.194 177 E C 2.020 178.621 176.600 0.002 0.000 0.994 177 E CA 0.815 57.216 56.400 0.002 0.000 0.801 177 E CB -0.197 29.502 29.700 -0.001 0.000 0.743 177 E HN 0.213 nan 8.360 nan 0.000 0.453 178 L N 1.445 122.637 121.223 -0.051 0.000 1.990 178 L HA -0.275 4.065 4.340 -0.000 0.000 0.213 178 L C 2.154 178.976 176.870 -0.081 0.000 1.072 178 L CA 1.863 56.662 54.840 -0.067 0.000 0.755 178 L CB -0.277 41.710 42.059 -0.121 0.000 0.889 178 L HN 0.123 nan 8.230 nan 0.000 0.432 179 K N -0.439 119.857 120.400 -0.173 0.000 2.057 179 K HA -0.186 4.134 4.320 -0.000 0.000 0.207 179 K C 1.657 178.323 176.600 0.110 0.000 1.049 179 K CA 1.648 57.911 56.287 -0.040 0.000 0.931 179 K CB -0.157 32.329 32.500 -0.023 0.000 0.714 179 K HN 0.404 nan 8.250 nan 0.000 0.440 180 D N 0.462 120.904 120.400 0.071 0.000 2.123 180 D HA -0.176 4.464 4.640 -0.000 0.000 0.196 180 D C 1.622 177.968 176.300 0.077 0.000 0.992 180 D CA 0.924 54.974 54.000 0.083 0.000 0.833 180 D CB -0.284 40.556 40.800 0.067 0.000 0.954 180 D HN 0.085 nan 8.370 nan 0.000 0.455 181 F N 1.495 121.419 119.950 -0.043 0.000 2.051 181 F HA -0.123 4.404 4.527 -0.000 0.000 0.296 181 F C 2.212 177.954 175.800 -0.097 0.000 1.122 181 F CA 1.228 59.193 58.000 -0.058 0.000 1.201 181 F CB -0.393 38.564 39.000 -0.072 0.000 0.978 181 F HN -0.147 nan 8.300 nan 0.000 0.472 182 I N -0.633 119.746 120.570 -0.317 0.000 2.208 182 I HA -0.310 3.860 4.170 -0.000 0.000 0.245 182 I C 1.845 177.638 176.117 -0.540 0.000 1.097 182 I CA 1.533 62.491 61.300 -0.571 0.000 1.363 182 I CB -0.698 36.921 38.000 -0.634 0.000 1.051 182 I HN 0.107 nan 8.210 nan 0.000 0.413 183 F N 0.755 120.590 119.950 -0.192 0.000 2.797 183 F HA 0.221 4.748 4.527 0.000 0.000 0.302 183 F C 2.304 178.008 175.800 -0.160 0.000 1.130 183 F CA 0.275 58.179 58.000 -0.161 0.000 1.387 183 F CB -0.736 38.179 39.000 -0.142 0.000 1.107 183 F HN -0.060 nan 8.300 nan 0.000 0.577 184 A N -0.321 122.447 122.820 -0.087 0.000 2.032 184 A HA -0.198 4.122 4.320 -0.000 0.000 0.221 184 A C 1.853 179.375 177.584 -0.104 0.000 1.165 184 A CA 2.096 54.071 52.037 -0.103 0.000 0.645 184 A CB -0.194 18.700 19.000 -0.176 0.000 0.807 184 A HN 0.338 nan 8.150 nan 0.000 0.453 185 E N -2.275 117.838 120.200 -0.145 0.000 4.062 185 E HA -0.165 4.185 4.350 -0.000 0.000 0.145 185 E C 0.345 176.862 176.600 -0.138 0.000 0.843 185 E CA 1.930 58.264 56.400 -0.109 0.000 2.798 185 E CB -1.222 28.446 29.700 -0.053 0.000 1.449 185 E HN 0.922 nan 8.360 nan 0.000 0.669 186 K N 0.000 120.320 120.400 -0.133 0.000 2.780 186 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 186 K CA 0.000 56.226 56.287 -0.101 0.000 0.838 186 K CB 0.000 32.467 32.500 -0.055 0.000 1.064 186 K HN 0.000 nan 8.250 nan 0.000 0.543