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 1ts4_1_A DATA FIRST_RESID 1 DATA SEQUENCE STNDNIKDLL DWYSSGSDTF TNSEVLDNSL GSMRIKNTDG SISLIIFPSP DATA SEQUENCE YYSPAFTKGE KVDLNTKRTK KSQHTSEGTY IHFQISGVTN TEKLPTPIEL DATA SEQUENCE PLKVKVHGKD SPLKYWPKFD KKQLAISTLD FEIRHQLTKI HGLYRSSDKT DATA SEQUENCE GGYWKITMND GSTYQSDLSK KFEYNTEKPP INIDEIKTIE AEIN 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 0.000 174.637 174.600 0.062 0.000 1.055 1 S CA 0.000 58.232 58.200 0.054 0.000 1.107 1 S CB 0.000 63.226 63.200 0.044 0.000 0.593 2 T N -0.138 114.456 114.554 0.066 0.000 2.934 2 T HA 0.673 5.023 4.350 -0.000 0.000 0.283 2 T C -0.175 174.558 174.700 0.056 0.000 1.005 2 T CA -0.931 61.212 62.100 0.073 0.000 1.041 2 T CB 0.398 69.320 68.868 0.090 0.000 1.042 2 T HN 0.737 nan 8.240 nan 0.000 0.505 3 N N 0.292 119.024 118.700 0.054 0.000 2.493 3 N HA 0.185 4.925 4.740 -0.000 0.000 0.275 3 N C 0.421 175.949 175.510 0.030 0.000 1.186 3 N CA -0.694 52.380 53.050 0.039 0.000 0.978 3 N CB 0.303 38.813 38.487 0.037 0.000 1.184 3 N HN 0.571 nan 8.380 nan 0.000 0.487 4 D N -0.161 120.252 120.400 0.022 0.000 2.228 4 D HA -0.234 4.406 4.640 -0.000 0.000 0.203 4 D C 0.958 177.261 176.300 0.006 0.000 0.988 4 D CA 1.269 55.278 54.000 0.015 0.000 0.864 4 D CB -0.046 40.761 40.800 0.011 0.000 0.928 4 D HN 0.703 nan 8.370 nan 0.000 0.469 5 N N 1.043 119.745 118.700 0.004 0.000 2.084 5 N HA -0.146 4.594 4.740 -0.000 0.000 0.190 5 N C 1.840 177.332 175.510 -0.031 0.000 1.030 5 N CA 0.777 53.821 53.050 -0.010 0.000 0.849 5 N CB -0.204 38.283 38.487 -0.001 0.000 1.012 5 N HN -0.000 nan 8.380 nan 0.000 0.423 6 I N 0.860 121.417 120.570 -0.021 0.000 2.091 6 I HA -0.273 3.897 4.170 -0.000 0.000 0.239 6 I C 2.122 178.198 176.117 -0.067 0.000 1.061 6 I CA 1.359 62.623 61.300 -0.060 0.000 1.317 6 I CB -1.209 36.812 38.000 0.036 0.000 1.031 6 I HN 0.213 nan 8.210 nan 0.000 0.401 7 K N 0.943 121.344 120.400 0.001 0.000 2.052 7 K HA -0.253 4.067 4.320 -0.000 0.000 0.215 7 K C 1.784 178.393 176.600 0.014 0.000 1.053 7 K CA 2.174 58.476 56.287 0.025 0.000 0.934 7 K CB -0.439 32.080 32.500 0.032 0.000 0.717 7 K HN 0.228 nan 8.250 nan 0.000 0.450 8 D N -0.106 120.294 120.400 -0.001 0.000 2.158 8 D HA -0.164 4.476 4.640 -0.000 0.000 0.197 8 D C 1.698 178.008 176.300 0.018 0.000 0.995 8 D CA 1.010 55.014 54.000 0.006 0.000 0.846 8 D CB -0.022 40.767 40.800 -0.018 0.000 0.941 8 D HN 0.105 nan 8.370 nan 0.000 0.456 9 L N -0.308 120.885 121.223 -0.050 0.000 2.056 9 L HA -0.128 4.212 4.340 -0.000 0.000 0.207 9 L C 2.232 179.158 176.870 0.093 0.000 1.078 9 L CA 0.366 55.178 54.840 -0.046 0.000 0.749 9 L CB -0.330 41.515 42.059 -0.357 0.000 0.901 9 L HN 0.156 nan 8.230 nan 0.000 0.433 10 L N 0.110 121.349 121.223 0.027 0.000 2.012 10 L HA -0.251 4.089 4.340 -0.000 0.000 0.210 10 L C 1.976 178.968 176.870 0.204 0.000 1.073 10 L CA 1.973 56.950 54.840 0.228 0.000 0.748 10 L CB -0.796 41.383 42.059 0.200 0.000 0.891 10 L HN 0.204 nan 8.230 nan 0.000 0.431 11 D N -0.939 119.539 120.400 0.131 0.000 2.092 11 D HA -0.291 4.349 4.640 -0.000 0.000 0.193 11 D C 1.881 178.230 176.300 0.081 0.000 0.994 11 D CA 1.692 55.748 54.000 0.094 0.000 0.828 11 D CB -0.694 40.155 40.800 0.081 0.000 0.963 11 D HN 0.607 nan 8.370 nan 0.000 0.450 12 W N 0.647 121.884 121.300 -0.105 0.000 2.317 12 W HA -0.292 4.368 4.660 -0.000 0.000 0.318 12 W C 1.362 177.717 176.519 -0.272 0.000 1.227 12 W CA 1.132 58.327 57.345 -0.250 0.000 1.269 12 W CB -0.468 28.747 29.460 -0.407 0.000 1.155 12 W HN 0.057 nan 8.180 nan 0.000 0.484 13 Y N 0.831 121.240 120.300 0.182 0.000 2.583 13 Y HA -0.069 4.481 4.550 -0.000 0.000 0.293 13 Y C 2.192 178.129 175.900 0.061 0.000 1.157 13 Y CA 1.411 59.598 58.100 0.145 0.000 1.315 13 Y CB -0.584 38.121 38.460 0.409 0.000 1.021 13 Y HN -0.058 nan 8.280 nan 0.000 0.536 14 S N -2.137 113.624 115.700 0.101 0.000 2.711 14 S HA 0.171 4.641 4.470 -0.000 0.000 0.247 14 S C 0.550 175.094 174.600 -0.093 0.000 1.079 14 S CA -0.015 58.203 58.200 0.031 0.000 1.050 14 S CB -0.413 62.844 63.200 0.095 0.000 0.885 14 S HN 0.174 nan 8.310 nan 0.000 0.498 15 S N 0.292 115.875 115.700 -0.195 0.000 2.711 15 S HA 0.628 5.098 4.470 -0.000 0.000 0.247 15 S C 1.061 175.478 174.600 -0.305 0.000 1.079 15 S CA -0.161 57.900 58.200 -0.232 0.000 1.050 15 S CB -0.405 62.647 63.200 -0.247 0.000 0.885 15 S HN 1.305 nan 8.310 nan 0.000 0.498 16 G N 1.919 110.525 108.800 -0.323 0.000 2.915 16 G HA2 -0.084 3.876 3.960 -0.000 0.000 0.291 16 G HA3 -0.084 3.876 3.960 -0.000 0.000 0.291 16 G C -0.062 174.602 174.900 -0.392 0.000 1.445 16 G CA -0.064 44.843 45.100 -0.321 0.000 0.938 16 G HN 1.717 nan 8.290 nan 0.000 0.556 17 S N -1.139 114.384 115.700 -0.296 0.000 2.841 17 S HA 0.745 5.215 4.470 -0.000 0.000 0.318 17 S C -1.277 173.225 174.600 -0.164 0.000 1.127 17 S CA -0.231 57.769 58.200 -0.334 0.000 0.883 17 S CB 2.517 65.499 63.200 -0.363 0.000 1.271 17 S HN 0.676 nan 8.310 nan 0.000 0.567 18 D N 1.243 121.585 120.400 -0.097 0.000 2.461 18 D HA 0.488 5.128 4.640 -0.000 0.000 0.240 18 D C -1.101 175.251 176.300 0.087 0.000 1.094 18 D CA -0.026 53.968 54.000 -0.009 0.000 0.868 18 D CB 1.379 42.209 40.800 0.050 0.000 1.062 18 D HN 0.476 nan 8.370 nan 0.000 0.530 19 T N 2.507 117.035 114.554 -0.043 0.000 2.744 19 T HA 0.495 4.845 4.350 -0.000 0.000 0.291 19 T C -0.383 174.205 174.700 -0.187 0.000 0.957 19 T CA -0.185 61.907 62.100 -0.012 0.000 1.002 19 T CB 0.292 69.141 68.868 -0.031 0.000 0.919 19 T HN 0.086 nan 8.240 nan 0.000 0.468 20 F N 1.451 121.398 119.950 -0.006 0.000 2.599 20 F HA 0.635 5.162 4.527 -0.000 0.000 0.311 20 F C 0.529 176.327 175.800 -0.004 0.000 1.076 20 F CA -0.754 57.238 58.000 -0.014 0.000 0.937 20 F CB 2.487 41.472 39.000 -0.026 0.000 1.282 20 F HN 0.550 nan 8.300 nan 0.000 0.460 21 T N -1.385 113.278 114.554 0.182 0.000 2.903 21 T HA 0.390 4.740 4.350 -0.000 0.000 0.299 21 T C -0.414 174.337 174.700 0.085 0.000 1.093 21 T CA -0.998 61.160 62.100 0.097 0.000 1.002 21 T CB 1.570 70.464 68.868 0.044 0.000 1.127 21 T HN 0.649 nan 8.240 nan 0.000 0.488 22 N N 0.588 119.313 118.700 0.041 0.000 2.725 22 N HA -0.166 4.574 4.740 -0.000 0.000 0.251 22 N C -0.502 175.023 175.510 0.024 0.000 1.031 22 N CA 0.844 53.906 53.050 0.021 0.000 0.720 22 N CB -1.127 37.373 38.487 0.023 0.000 0.930 22 N HN 0.718 nan 8.380 nan 0.000 0.543 23 S N 0.189 115.897 115.700 0.014 0.000 2.610 23 S HA 0.253 4.723 4.470 -0.000 0.000 0.273 23 S C 0.158 174.738 174.600 -0.033 0.000 1.274 23 S CA -0.720 57.477 58.200 -0.005 0.000 1.023 23 S CB 1.801 64.983 63.200 -0.029 0.000 0.962 23 S HN 0.345 nan 8.310 nan 0.000 0.523 24 E N 1.354 121.538 120.200 -0.027 0.000 2.175 24 E HA 0.349 4.699 4.350 -0.000 0.000 0.278 24 E C -1.185 175.404 176.600 -0.019 0.000 0.969 24 E CA -0.668 55.718 56.400 -0.023 0.000 0.796 24 E CB 0.913 30.609 29.700 -0.007 0.000 1.104 24 E HN 0.330 nan 8.360 nan 0.000 0.395 25 V N 6.905 126.813 119.914 -0.011 0.000 2.446 25 V HA -0.020 4.100 4.120 -0.000 0.000 0.276 25 V C 1.151 177.263 176.094 0.030 0.000 1.030 25 V CA 0.460 62.772 62.300 0.020 0.000 1.033 25 V CB 0.521 32.377 31.823 0.055 0.000 0.993 25 V HN 0.829 nan 8.190 nan 0.000 0.477 26 L N 2.779 124.018 121.223 0.028 0.000 2.221 26 L HA 0.335 4.675 4.340 -0.000 0.000 0.202 26 L C 0.519 177.411 176.870 0.037 0.000 1.074 26 L CA 0.792 55.647 54.840 0.025 0.000 0.795 26 L CB 0.288 42.355 42.059 0.013 0.000 0.960 26 L HN 0.679 nan 8.230 nan 0.000 0.458 27 D N -1.207 119.223 120.400 0.049 0.000 2.886 27 D HA 0.246 4.886 4.640 -0.000 0.000 0.216 27 D C -1.515 174.833 176.300 0.081 0.000 1.256 27 D CA -0.427 53.607 54.000 0.057 0.000 0.844 27 D CB 1.321 42.147 40.800 0.044 0.000 1.669 27 D HN -0.204 nan 8.370 nan 0.000 0.513 28 N N 1.835 120.586 118.700 0.086 0.000 2.461 28 N HA 0.587 5.327 4.740 -0.000 0.000 0.284 28 N C -1.801 173.760 175.510 0.085 0.000 1.049 28 N CA -0.327 52.788 53.050 0.109 0.000 0.889 28 N CB 1.548 40.111 38.487 0.126 0.000 1.365 28 N HN 0.240 nan 8.380 nan 0.000 0.499 29 S N 1.439 117.192 115.700 0.089 0.000 2.632 29 S HA 0.442 4.912 4.470 -0.000 0.000 0.289 29 S C -0.807 173.838 174.600 0.075 0.000 1.115 29 S CA -0.732 57.507 58.200 0.066 0.000 0.889 29 S CB 1.461 64.691 63.200 0.050 0.000 1.116 29 S HN 0.565 nan 8.310 nan 0.000 0.486 30 L N 2.556 123.811 121.223 0.054 0.000 2.667 30 L HA 0.371 4.711 4.340 -0.000 0.000 0.278 30 L C 1.272 178.180 176.870 0.063 0.000 1.217 30 L CA 2.254 57.127 54.840 0.054 0.000 0.935 30 L CB -0.920 41.157 42.059 0.031 0.000 1.193 30 L HN 1.080 nan 8.230 nan 0.000 0.493 31 G N 2.512 111.368 108.800 0.094 0.000 2.253 31 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.251 31 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.251 31 G C 0.201 175.156 174.900 0.092 0.000 0.998 31 G CA 0.584 45.736 45.100 0.087 0.000 0.621 31 G HN 1.570 nan 8.290 nan 0.000 0.524 32 S N -1.206 114.575 115.700 0.134 0.000 2.587 32 S HA 0.813 5.283 4.470 -0.000 0.000 0.269 32 S C -0.988 173.719 174.600 0.179 0.000 1.154 32 S CA -0.414 57.848 58.200 0.104 0.000 0.824 32 S CB 1.887 65.089 63.200 0.004 0.000 1.118 32 S HN 0.800 nan 8.310 nan 0.000 0.462 33 M N 0.994 120.700 119.600 0.175 0.000 2.446 33 M HA 0.526 5.006 4.480 -0.000 0.000 0.294 33 M C -0.842 175.518 176.300 0.099 0.000 1.158 33 M CA -0.532 54.877 55.300 0.182 0.000 0.899 33 M CB 2.838 35.620 32.600 0.304 0.000 1.687 33 M HN 0.612 nan 8.290 nan 0.000 0.455 34 R N 2.565 123.108 120.500 0.072 0.000 2.246 34 R HA 0.710 5.050 4.340 -0.000 0.000 0.332 34 R C -1.338 174.975 176.300 0.021 0.000 0.974 34 R CA -0.301 55.818 56.100 0.031 0.000 0.837 34 R CB 1.063 31.377 30.300 0.024 0.000 1.145 34 R HN 0.636 nan 8.270 nan 0.000 0.467 35 I N 2.661 123.226 120.570 -0.008 0.000 2.465 35 I HA 0.254 4.424 4.170 -0.000 0.000 0.291 35 I C -0.264 175.813 176.117 -0.068 0.000 1.014 35 I CA -0.999 60.285 61.300 -0.027 0.000 1.093 35 I CB 2.131 40.114 38.000 -0.028 0.000 1.267 35 I HN 0.236 nan 8.210 nan 0.000 0.431 36 K N 5.982 126.351 120.400 -0.052 0.000 2.284 36 K HA 0.245 4.565 4.320 -0.000 0.000 0.287 36 K C -0.232 176.328 176.600 -0.067 0.000 1.081 36 K CA -0.245 56.008 56.287 -0.056 0.000 0.910 36 K CB 0.321 32.806 32.500 -0.025 0.000 1.088 36 K HN 0.437 nan 8.250 nan 0.000 0.478 37 N N 1.695 120.326 118.700 -0.115 0.000 2.399 37 N HA -0.019 4.721 4.740 -0.000 0.000 0.250 37 N C 0.918 176.454 175.510 0.044 0.000 1.272 37 N CA 0.377 53.363 53.050 -0.107 0.000 0.928 37 N CB 0.980 39.238 38.487 -0.381 0.000 1.158 37 N HN 0.750 nan 8.380 nan 0.000 0.463 38 T N -1.685 112.958 114.554 0.149 0.000 2.684 38 T HA -0.227 4.123 4.350 -0.000 0.000 0.267 38 T C 0.975 175.750 174.700 0.126 0.000 1.036 38 T CA 1.489 63.666 62.100 0.128 0.000 1.148 38 T CB -0.366 68.581 68.868 0.132 0.000 0.863 38 T HN 0.650 nan 8.240 nan 0.000 0.436 39 D N 1.798 122.317 120.400 0.198 0.000 2.358 39 D HA 0.172 4.812 4.640 -0.000 0.000 0.241 39 D C 1.581 177.952 176.300 0.118 0.000 1.094 39 D CA 0.635 54.731 54.000 0.160 0.000 0.907 39 D CB -1.044 39.883 40.800 0.213 0.000 0.893 39 D HN 0.721 nan 8.370 nan 0.000 0.528 40 G N -0.027 108.824 108.800 0.085 0.000 2.179 40 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.260 40 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.260 40 G C 0.369 175.289 174.900 0.034 0.000 0.977 40 G CA 0.525 45.654 45.100 0.049 0.000 0.641 40 G HN 0.855 nan 8.290 nan 0.000 0.533 41 S N -0.088 115.641 115.700 0.049 0.000 2.617 41 S HA 0.776 5.246 4.470 -0.000 0.000 0.269 41 S C 0.163 174.704 174.600 -0.097 0.000 1.292 41 S CA -0.841 57.357 58.200 -0.003 0.000 1.010 41 S CB 1.886 65.162 63.200 0.126 0.000 0.944 41 S HN 0.409 nan 8.310 nan 0.000 0.536 42 I N 1.859 122.325 120.570 -0.174 0.000 2.377 42 I HA 0.382 4.552 4.170 -0.000 0.000 0.293 42 I C 0.036 176.021 176.117 -0.220 0.000 0.987 42 I CA -0.400 60.798 61.300 -0.170 0.000 1.185 42 I CB 1.348 39.262 38.000 -0.142 0.000 1.341 42 I HN 0.679 nan 8.210 nan 0.000 0.455 43 S N 6.210 121.806 115.700 -0.175 0.000 2.474 43 S HA 0.468 4.938 4.470 -0.000 0.000 0.321 43 S C -0.536 174.000 174.600 -0.107 0.000 1.080 43 S CA -0.425 57.676 58.200 -0.164 0.000 1.106 43 S CB 0.939 64.018 63.200 -0.201 0.000 0.984 43 S HN 0.373 nan 8.310 nan 0.000 0.464 44 L N 6.888 128.051 121.223 -0.100 0.000 2.259 44 L HA 0.605 4.945 4.340 -0.000 0.000 0.288 44 L C -1.082 175.789 176.870 0.001 0.000 1.051 44 L CA -0.009 54.834 54.840 0.006 0.000 0.824 44 L CB 0.018 42.159 42.059 0.138 0.000 1.206 44 L HN 0.555 nan 8.230 nan 0.000 0.429 45 I N 6.113 126.648 120.570 -0.058 0.000 2.474 45 I HA 0.449 4.618 4.170 -0.000 0.000 0.294 45 I C -0.112 175.741 176.117 -0.440 0.000 1.005 45 I CA -0.852 60.319 61.300 -0.215 0.000 1.113 45 I CB 1.840 39.722 38.000 -0.197 0.000 1.289 45 I HN 0.533 nan 8.210 nan 0.000 0.436 46 I N 1.417 121.659 120.570 -0.547 0.000 2.437 46 I HA 0.564 4.734 4.170 -0.000 0.000 0.298 46 I C -1.427 174.147 176.117 -0.905 0.000 0.984 46 I CA -0.348 60.627 61.300 -0.542 0.000 1.214 46 I CB 1.441 39.290 38.000 -0.252 0.000 1.365 46 I HN 0.290 nan 8.210 nan 0.000 0.469 47 F N 5.794 125.719 119.950 -0.043 0.000 2.552 47 F HA 0.442 4.969 4.527 -0.000 0.000 0.369 47 F C -1.660 174.114 175.800 -0.044 0.000 1.112 47 F CA -1.854 56.088 58.000 -0.097 0.000 1.129 47 F CB 0.986 39.866 39.000 -0.200 0.000 1.360 47 F HN 0.411 nan 8.300 nan 0.000 0.473 48 P HA -0.090 nan 4.420 nan 0.000 0.217 48 P C 0.781 178.123 177.300 0.071 0.000 1.151 48 P CA 0.688 63.829 63.100 0.068 0.000 0.828 48 P CB 0.374 32.117 31.700 0.071 0.000 0.788 49 S N 1.553 117.328 115.700 0.125 0.000 2.531 49 S HA 0.164 4.634 4.470 -0.000 0.000 0.279 49 S C -1.211 173.383 174.600 -0.009 0.000 1.305 49 S CA -1.304 56.946 58.200 0.082 0.000 1.058 49 S CB 0.370 63.726 63.200 0.260 0.000 0.899 49 S HN 0.023 nan 8.310 nan 0.000 0.493 50 P HA 0.004 nan 4.420 nan 0.000 0.236 50 P C 0.297 177.487 177.300 -0.183 0.000 1.177 50 P CA 0.667 63.617 63.100 -0.249 0.000 0.773 50 P CB -0.002 31.468 31.700 -0.384 0.000 0.878 51 Y N -1.145 119.237 120.300 0.137 0.000 2.269 51 Y HA -0.008 4.542 4.550 -0.000 0.000 0.294 51 Y C 1.556 177.576 175.900 0.200 0.000 1.120 51 Y CA 0.363 58.548 58.100 0.142 0.000 1.159 51 Y CB -1.132 37.414 38.460 0.144 0.000 1.024 51 Y HN -0.092 nan 8.280 nan 0.000 0.532 52 Y N 1.274 121.705 120.300 0.218 0.000 2.804 52 Y HA 0.500 5.050 4.550 -0.000 0.000 0.330 52 Y C -0.404 175.525 175.900 0.048 0.000 1.092 52 Y CA -2.003 56.176 58.100 0.132 0.000 1.315 52 Y CB 0.539 39.118 38.460 0.199 0.000 1.188 52 Y HN -0.152 nan 8.280 nan 0.000 0.512 53 S N 8.108 123.955 115.700 0.246 0.000 2.532 53 S HA 0.509 4.979 4.470 -0.000 0.000 0.256 53 S C -2.766 171.825 174.600 -0.015 0.000 1.298 53 S CA -1.373 56.866 58.200 0.065 0.000 1.166 53 S CB -0.044 63.187 63.200 0.053 0.000 1.022 53 S HN 0.487 nan 8.310 nan 0.000 0.480 54 P HA 0.030 nan 4.420 nan 0.000 0.259 54 P C -0.138 177.061 177.300 -0.167 0.000 1.155 54 P CA 0.303 63.294 63.100 -0.182 0.000 0.759 54 P CB 0.502 32.030 31.700 -0.287 0.000 0.753 55 A N 3.608 126.199 122.820 -0.382 0.000 2.564 55 A HA 0.271 4.591 4.320 -0.000 0.000 0.279 55 A C 0.049 177.493 177.584 -0.234 0.000 1.232 55 A CA -0.376 51.507 52.037 -0.256 0.000 0.950 55 A CB -0.465 18.403 19.000 -0.220 0.000 1.138 55 A HN 0.408 nan 8.150 nan 0.000 0.526 56 F N 1.824 121.781 119.950 0.012 0.000 2.518 56 F HA 0.331 4.857 4.527 -0.000 0.000 0.359 56 F C 1.475 177.289 175.800 0.024 0.000 1.118 56 F CA 0.420 58.432 58.000 0.019 0.000 1.287 56 F CB 0.498 39.512 39.000 0.023 0.000 1.132 56 F HN 0.170 nan 8.300 nan 0.000 0.587 57 T N -0.301 114.369 114.554 0.194 0.000 2.918 57 T HA 0.218 4.568 4.350 -0.000 0.000 0.283 57 T C -0.182 174.586 174.700 0.113 0.000 1.001 57 T CA -1.278 60.894 62.100 0.120 0.000 1.041 57 T CB 1.068 69.983 68.868 0.079 0.000 1.028 57 T HN 0.626 nan 8.240 nan 0.000 0.511 58 K N 0.701 121.150 120.400 0.082 0.000 2.405 58 K HA 0.236 4.556 4.320 -0.000 0.000 0.276 58 K C 1.199 177.831 176.600 0.053 0.000 1.099 58 K CA 0.992 57.316 56.287 0.063 0.000 1.120 58 K CB -0.938 31.591 32.500 0.049 0.000 0.877 58 K HN 1.036 nan 8.250 nan 0.000 0.472 59 G N 3.355 112.184 108.800 0.047 0.000 2.617 59 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.197 59 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.197 59 G C -0.315 174.604 174.900 0.033 0.000 1.017 59 G CA -0.453 44.669 45.100 0.036 0.000 0.713 59 G HN 0.629 nan 8.290 nan 0.000 0.481 60 E N 1.316 121.545 120.200 0.049 0.000 2.408 60 E HA 0.418 4.768 4.350 -0.000 0.000 0.259 60 E C -0.036 176.543 176.600 -0.035 0.000 1.110 60 E CA -0.033 56.387 56.400 0.034 0.000 0.929 60 E CB 0.575 30.337 29.700 0.104 0.000 0.971 60 E HN 0.053 nan 8.360 nan 0.000 0.438 61 K N 1.226 121.591 120.400 -0.058 0.000 2.118 61 K HA 0.422 4.742 4.320 -0.000 0.000 0.267 61 K C -0.290 176.188 176.600 -0.204 0.000 0.991 61 K CA -0.437 55.796 56.287 -0.089 0.000 0.916 61 K CB 1.487 33.960 32.500 -0.045 0.000 1.041 61 K HN 0.414 nan 8.250 nan 0.000 0.455 62 V N -1.590 118.197 119.914 -0.211 0.000 3.216 62 V HA 0.541 4.661 4.120 -0.000 0.000 0.302 62 V C -1.232 174.786 176.094 -0.125 0.000 1.286 62 V CA -1.074 61.042 62.300 -0.307 0.000 1.048 62 V CB 2.441 33.943 31.823 -0.536 0.000 1.081 62 V HN 0.574 nan 8.190 nan 0.000 0.442 63 D N 1.377 121.731 120.400 -0.078 0.000 2.326 63 D HA 0.828 5.468 4.640 -0.000 0.000 0.248 63 D C -1.124 175.217 176.300 0.067 0.000 1.001 63 D CA -0.153 53.859 54.000 0.019 0.000 0.961 63 D CB 2.165 42.984 40.800 0.032 0.000 1.183 63 D HN 0.508 nan 8.370 nan 0.000 0.502 64 L N 1.515 122.816 121.223 0.130 0.000 2.439 64 L HA 0.319 4.659 4.340 -0.000 0.000 0.270 64 L C -0.855 176.136 176.870 0.200 0.000 0.972 64 L CA -0.446 54.497 54.840 0.173 0.000 0.836 64 L CB 1.429 43.588 42.059 0.167 0.000 1.255 64 L HN 0.179 nan 8.230 nan 0.000 0.404 65 N N 1.003 119.832 118.700 0.214 0.000 2.844 65 N HA 0.388 5.128 4.740 -0.000 0.000 0.268 65 N C -0.505 175.210 175.510 0.341 0.000 1.574 65 N CA -0.301 52.904 53.050 0.258 0.000 0.838 65 N CB 1.513 40.122 38.487 0.204 0.000 1.177 65 N HN 0.546 nan 8.380 nan 0.000 0.495 66 T N -0.865 113.827 114.554 0.229 0.000 2.905 66 T HA 0.528 4.878 4.350 -0.000 0.000 0.283 66 T C -0.901 173.758 174.700 -0.069 0.000 1.031 66 T CA -0.436 61.755 62.100 0.152 0.000 1.002 66 T CB 1.210 70.157 68.868 0.132 0.000 1.200 66 T HN 0.052 nan 8.240 nan 0.000 0.560 67 K N 0.742 121.075 120.400 -0.112 0.000 2.385 67 K HA 0.520 4.840 4.320 -0.000 0.000 0.248 67 K C -0.755 175.751 176.600 -0.156 0.000 0.955 67 K CA -0.866 55.250 56.287 -0.287 0.000 0.816 67 K CB 1.671 33.877 32.500 -0.491 0.000 1.250 67 K HN 0.470 nan 8.250 nan 0.000 0.434 68 R N 0.778 121.160 120.500 -0.197 0.000 2.265 68 R HA 0.081 4.421 4.340 -0.000 0.000 0.314 68 R C 0.984 177.298 176.300 0.023 0.000 1.053 68 R CA -0.044 56.010 56.100 -0.076 0.000 0.931 68 R CB 0.715 30.965 30.300 -0.083 0.000 1.024 68 R HN 0.740 nan 8.270 nan 0.000 0.457 69 T N -0.131 114.471 114.554 0.081 0.000 3.043 69 T HA -0.019 4.331 4.350 -0.000 0.000 0.263 69 T C 0.551 175.304 174.700 0.089 0.000 1.094 69 T CA 0.531 62.692 62.100 0.101 0.000 1.127 69 T CB -0.024 68.858 68.868 0.023 0.000 0.905 69 T HN 0.602 nan 8.240 nan 0.000 0.490 70 K N 0.028 120.491 120.400 0.106 0.000 2.658 70 K HA 0.327 4.647 4.320 -0.000 0.000 0.293 70 K C -1.580 175.095 176.600 0.125 0.000 1.026 70 K CA -1.056 55.288 56.287 0.096 0.000 0.871 70 K CB 1.194 33.732 32.500 0.063 0.000 1.524 70 K HN -0.041 nan 8.250 nan 0.000 0.400 71 K N 1.515 121.972 120.400 0.094 0.000 2.504 71 K HA 0.034 4.354 4.320 -0.000 0.000 0.278 71 K C -0.373 176.269 176.600 0.070 0.000 1.025 71 K CA 0.367 56.699 56.287 0.075 0.000 1.093 71 K CB 0.340 32.882 32.500 0.069 0.000 0.873 71 K HN 0.557 nan 8.250 nan 0.000 0.483 72 S N 2.932 118.595 115.700 -0.061 0.000 2.579 72 S HA 0.073 4.542 4.470 -0.000 0.000 0.275 72 S C -0.289 174.136 174.600 -0.291 0.000 1.345 72 S CA -0.367 57.617 58.200 -0.360 0.000 1.031 72 S CB 1.004 63.834 63.200 -0.616 0.000 0.892 72 S HN 0.578 nan 8.310 nan 0.000 0.529 73 Q N -0.244 119.294 119.800 -0.437 0.000 2.553 73 Q HA 0.390 4.730 4.340 -0.000 0.000 0.293 73 Q C -1.535 174.403 176.000 -0.102 0.000 1.038 73 Q CA -0.735 55.007 55.803 -0.103 0.000 0.777 73 Q CB 1.735 30.511 28.738 0.064 0.000 1.487 73 Q HN 0.702 nan 8.270 nan 0.000 0.426 74 H N -0.036 119.110 119.070 0.127 0.000 2.473 74 H HA 0.322 4.878 4.556 -0.000 0.000 0.327 74 H C -0.094 175.263 175.328 0.049 0.000 1.105 74 H CA -0.002 56.119 56.048 0.121 0.000 1.280 74 H CB 1.334 31.155 29.762 0.098 0.000 1.450 74 H HN 0.610 nan 8.280 nan 0.000 0.492 75 T N -0.729 113.925 114.554 0.166 0.000 2.849 75 T HA 0.111 4.461 4.350 -0.000 0.000 0.276 75 T C 1.468 176.221 174.700 0.089 0.000 0.971 75 T CA -0.223 61.934 62.100 0.096 0.000 0.949 75 T CB 1.041 69.939 68.868 0.051 0.000 1.093 75 T HN 0.613 nan 8.240 nan 0.000 0.545 76 S N 0.065 115.798 115.700 0.055 0.000 2.382 76 S HA -0.123 4.347 4.470 -0.000 0.000 0.228 76 S C 1.458 176.075 174.600 0.029 0.000 1.027 76 S CA 1.006 59.227 58.200 0.035 0.000 0.991 76 S CB -0.710 62.506 63.200 0.026 0.000 0.823 76 S HN 0.835 nan 8.310 nan 0.000 0.469 77 E N 1.094 121.314 120.200 0.034 0.000 2.494 77 E HA 0.257 4.607 4.350 -0.000 0.000 0.193 77 E C 1.114 177.739 176.600 0.040 0.000 1.074 77 E CA 0.166 56.583 56.400 0.029 0.000 0.867 77 E CB -0.299 29.415 29.700 0.024 0.000 0.924 77 E HN 0.703 nan 8.360 nan 0.000 0.502 78 G N 1.981 110.820 108.800 0.066 0.000 2.143 78 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.249 78 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.249 78 G C 0.382 175.395 174.900 0.188 0.000 0.981 78 G CA 0.461 45.622 45.100 0.102 0.000 0.665 78 G HN 0.296 nan 8.290 nan 0.000 0.528 79 T N -0.661 113.977 114.554 0.139 0.000 2.889 79 T HA 0.529 4.879 4.350 -0.000 0.000 0.291 79 T C -0.315 174.427 174.700 0.070 0.000 0.995 79 T CA -0.586 61.566 62.100 0.087 0.000 1.092 79 T CB 2.383 71.263 68.868 0.020 0.000 0.954 79 T HN 0.342 nan 8.240 nan 0.000 0.506 80 Y N 2.094 122.250 120.300 -0.240 0.000 2.308 80 Y HA 0.576 5.126 4.550 -0.000 0.000 0.329 80 Y C -0.336 175.245 175.900 -0.532 0.000 1.111 80 Y CA -1.901 55.887 58.100 -0.520 0.000 1.179 80 Y CB 0.455 38.599 38.460 -0.526 0.000 1.201 80 Y HN 0.551 nan 8.280 nan 0.000 0.483 81 I N 5.764 125.826 120.570 -0.847 0.000 2.608 81 I HA 0.278 4.448 4.170 -0.000 0.000 0.295 81 I C -0.865 174.438 176.117 -1.357 0.000 1.049 81 I CA -0.897 59.849 61.300 -0.923 0.000 1.063 81 I CB 2.094 39.715 38.000 -0.631 0.000 1.248 81 I HN 0.544 nan 8.210 nan 0.000 0.424 82 H N 5.041 123.614 119.070 -0.828 0.000 2.572 82 H HA 0.441 4.997 4.556 -0.000 0.000 0.359 82 H C -1.364 173.503 175.328 -0.768 0.000 1.134 82 H CA -0.505 55.090 56.048 -0.755 0.000 1.187 82 H CB 2.086 31.566 29.762 -0.470 0.000 1.597 82 H HN 0.237 nan 8.280 nan 0.000 0.524 83 F N 2.002 121.915 119.950 -0.061 0.000 2.375 83 F HA 0.346 4.873 4.527 -0.000 0.000 0.361 83 F C 0.468 176.219 175.800 -0.082 0.000 1.117 83 F CA -0.591 57.358 58.000 -0.085 0.000 1.037 83 F CB 1.294 40.241 39.000 -0.090 0.000 1.192 83 F HN 0.375 nan 8.300 nan 0.000 0.452 84 Q N 2.174 121.999 119.800 0.041 0.000 2.633 84 Q HA 0.713 5.053 4.340 -0.000 0.000 0.292 84 Q C -1.400 174.546 176.000 -0.090 0.000 1.089 84 Q CA -1.096 54.692 55.803 -0.025 0.000 0.811 84 Q CB 3.532 32.240 28.738 -0.050 0.000 1.472 84 Q HN 0.656 nan 8.270 nan 0.000 0.464 85 I N 0.655 121.176 120.570 -0.081 0.000 2.500 85 I HA 0.473 4.643 4.170 -0.000 0.000 0.286 85 I C -0.875 175.274 176.117 0.054 0.000 1.063 85 I CA 0.145 61.359 61.300 -0.143 0.000 1.062 85 I CB 1.213 39.072 38.000 -0.234 0.000 1.223 85 I HN 0.742 nan 8.210 nan 0.000 0.435 86 S N 4.344 120.000 115.700 -0.073 0.000 3.585 86 S HA -0.093 4.376 4.470 -0.000 0.000 0.638 86 S C 0.685 175.588 174.600 0.506 0.000 2.340 86 S CA 1.106 59.551 58.200 0.408 0.000 2.517 86 S CB -1.111 62.449 63.200 0.599 0.000 0.329 86 S HN 2.435 nan 8.310 nan 0.000 1.795 87 G N -1.120 108.049 108.800 0.615 0.000 2.130 87 G HA2 -0.131 3.829 3.960 -0.000 0.000 0.216 87 G HA3 -0.131 3.829 3.960 -0.000 0.000 0.216 87 G C -0.084 175.061 174.900 0.407 0.000 0.999 87 G CA 0.191 45.566 45.100 0.459 0.000 0.686 87 G HN 1.508 nan 8.290 nan 0.000 0.515 88 V N 2.077 122.297 119.914 0.510 0.000 2.347 88 V HA 0.748 4.868 4.120 -0.000 0.000 0.280 88 V C 0.713 176.983 176.094 0.293 0.000 1.021 88 V CA 0.384 62.889 62.300 0.342 0.000 0.847 88 V CB 1.258 33.298 31.823 0.361 0.000 0.990 88 V HN 0.741 nan 8.190 nan 0.000 0.444 89 T N 1.287 115.933 114.554 0.154 0.000 2.907 89 T HA 0.544 4.894 4.350 -0.000 0.000 0.290 89 T C -0.141 174.569 174.700 0.017 0.000 1.066 89 T CA -1.002 61.180 62.100 0.137 0.000 1.012 89 T CB 1.682 70.597 68.868 0.078 0.000 1.184 89 T HN 0.638 nan 8.240 nan 0.000 0.522 90 N N -0.289 118.477 118.700 0.111 0.000 2.263 90 N HA 0.150 4.890 4.740 -0.000 0.000 0.239 90 N C 1.064 176.567 175.510 -0.011 0.000 1.317 90 N CA 0.173 53.245 53.050 0.036 0.000 0.909 90 N CB -0.263 38.336 38.487 0.186 0.000 1.171 90 N HN 0.811 nan 8.380 nan 0.000 0.492 91 T N -4.732 109.813 114.554 -0.014 0.000 3.107 91 T HA 0.119 4.469 4.350 -0.000 0.000 0.249 91 T C 0.080 174.786 174.700 0.011 0.000 1.096 91 T CA -0.107 61.989 62.100 -0.008 0.000 1.012 91 T CB -0.536 68.322 68.868 -0.017 0.000 0.977 91 T HN 0.553 nan 8.240 nan 0.000 0.527 92 E N 2.186 122.400 120.200 0.022 0.000 2.417 92 E HA 0.167 4.517 4.350 -0.000 0.000 0.261 92 E C 0.057 176.668 176.600 0.019 0.000 1.000 92 E CA 0.111 56.524 56.400 0.022 0.000 0.919 92 E CB 0.484 30.200 29.700 0.026 0.000 0.955 92 E HN 0.214 nan 8.360 nan 0.000 0.455 93 K N 2.664 123.073 120.400 0.016 0.000 2.168 93 K HA 0.444 4.764 4.320 -0.000 0.000 0.239 93 K C -0.137 176.472 176.600 0.016 0.000 0.999 93 K CA -0.710 55.587 56.287 0.016 0.000 0.900 93 K CB 0.968 33.475 32.500 0.012 0.000 1.111 93 K HN 0.433 nan 8.250 nan 0.000 0.452 94 L N 2.191 123.424 121.223 0.017 0.000 2.322 94 L HA 0.214 4.554 4.340 -0.000 0.000 0.279 94 L C -1.362 175.514 176.870 0.010 0.000 1.036 94 L CA -1.945 52.904 54.840 0.016 0.000 0.807 94 L CB 1.305 43.377 42.059 0.022 0.000 1.226 94 L HN 0.319 nan 8.230 nan 0.000 0.433 95 P HA -0.135 nan 4.420 nan 0.000 0.217 95 P C -0.193 177.107 177.300 0.001 0.000 1.151 95 P CA 1.248 64.351 63.100 0.005 0.000 0.849 95 P CB 0.126 31.830 31.700 0.006 0.000 0.787 96 T N -6.146 108.410 114.554 0.003 0.000 3.032 96 T HA 0.479 4.828 4.350 -0.000 0.000 0.312 96 T C -3.190 171.509 174.700 -0.002 0.000 1.078 96 T CA -2.466 59.632 62.100 -0.003 0.000 1.028 96 T CB 1.644 70.511 68.868 -0.002 0.000 1.091 96 T HN -0.335 nan 8.240 nan 0.000 0.457 97 P HA 0.335 nan 4.420 nan 0.000 0.264 97 P C -0.366 176.924 177.300 -0.016 0.000 1.193 97 P CA -0.370 62.715 63.100 -0.024 0.000 0.763 97 P CB 0.185 31.847 31.700 -0.064 0.000 0.810 98 I N -1.471 119.105 120.570 0.011 0.000 2.740 98 I HA 0.544 4.714 4.170 -0.000 0.000 0.303 98 I C -0.160 175.986 176.117 0.049 0.000 1.044 98 I CA -1.146 60.173 61.300 0.032 0.000 1.064 98 I CB 2.342 40.376 38.000 0.055 0.000 1.249 98 I HN 0.114 nan 8.210 nan 0.000 0.433 99 E N 4.398 124.641 120.200 0.070 0.000 2.301 99 E HA 0.429 4.779 4.350 -0.000 0.000 0.275 99 E C -1.203 175.570 176.600 0.289 0.000 1.030 99 E CA -0.744 55.741 56.400 0.141 0.000 0.852 99 E CB 1.719 31.507 29.700 0.146 0.000 1.060 99 E HN 0.544 nan 8.360 nan 0.000 0.401 100 L N 5.386 126.946 121.223 0.561 0.000 2.276 100 L HA 0.295 4.635 4.340 -0.000 0.000 0.286 100 L C -2.139 174.947 176.870 0.359 0.000 1.061 100 L CA -2.148 52.993 54.840 0.501 0.000 0.807 100 L CB 0.852 43.335 42.059 0.707 0.000 1.177 100 L HN 0.256 nan 8.230 nan 0.000 0.429 101 P HA 0.079 nan 4.420 nan 0.000 0.268 101 P C -0.861 176.364 177.300 -0.125 0.000 1.282 101 P CA -0.079 63.034 63.100 0.021 0.000 0.880 101 P CB 0.375 32.092 31.700 0.029 0.000 0.971 102 L N 4.458 125.505 121.223 -0.295 0.000 2.322 102 L HA 0.493 4.832 4.340 -0.000 0.000 0.281 102 L C -0.451 176.256 176.870 -0.272 0.000 1.014 102 L CA -0.242 54.342 54.840 -0.426 0.000 0.815 102 L CB 1.202 42.720 42.059 -0.902 0.000 1.247 102 L HN 0.087 nan 8.230 nan 0.000 0.421 103 K N 4.315 124.592 120.400 -0.204 0.000 2.426 103 K HA 0.715 5.035 4.320 -0.000 0.000 0.254 103 K C -1.599 174.894 176.600 -0.179 0.000 0.936 103 K CA -0.774 55.423 56.287 -0.151 0.000 0.801 103 K CB 2.455 34.898 32.500 -0.095 0.000 1.139 103 K HN 0.412 nan 8.250 nan 0.000 0.424 104 V N 2.995 122.792 119.914 -0.194 0.000 2.680 104 V HA 0.403 4.523 4.120 -0.000 0.000 0.309 104 V C -0.857 175.085 176.094 -0.253 0.000 1.052 104 V CA -0.957 61.174 62.300 -0.281 0.000 0.908 104 V CB 1.894 33.444 31.823 -0.454 0.000 1.001 104 V HN 0.673 nan 8.190 nan 0.000 0.431 105 K N 3.226 123.475 120.400 -0.251 0.000 2.621 105 K HA 0.508 4.827 4.320 -0.000 0.000 0.233 105 K C -1.184 175.303 176.600 -0.189 0.000 0.972 105 K CA -0.527 55.656 56.287 -0.173 0.000 0.988 105 K CB 2.043 34.481 32.500 -0.103 0.000 1.187 105 K HN 0.420 nan 8.250 nan 0.000 0.471 106 V N 4.938 124.736 119.914 -0.194 0.000 2.370 106 V HA 0.011 4.131 4.120 -0.000 0.000 0.257 106 V C 0.376 176.426 176.094 -0.072 0.000 1.064 106 V CA -0.195 61.979 62.300 -0.210 0.000 0.975 106 V CB -0.487 31.230 31.823 -0.177 0.000 1.067 106 V HN 0.862 nan 8.190 nan 0.000 0.485 107 H N 4.027 123.068 119.070 -0.049 0.000 2.770 107 H HA -0.214 4.342 4.556 -0.000 0.000 0.309 107 H C 1.455 176.772 175.328 -0.018 0.000 1.206 107 H CA 1.396 57.432 56.048 -0.021 0.000 1.147 107 H CB -1.328 28.428 29.762 -0.010 0.000 1.422 107 H HN 1.189 nan 8.280 nan 0.000 0.420 108 G N -0.942 107.907 108.800 0.081 0.000 2.579 108 G HA2 -0.328 3.631 3.960 -0.000 0.000 0.222 108 G HA3 -0.328 3.631 3.960 -0.000 0.000 0.222 108 G C 0.481 175.391 174.900 0.018 0.000 1.201 108 G CA 0.273 45.399 45.100 0.044 0.000 0.710 108 G HN 0.441 nan 8.290 nan 0.000 0.516 109 K N 2.280 122.695 120.400 0.025 0.000 2.416 109 K HA 0.327 4.647 4.320 -0.000 0.000 0.283 109 K C -0.326 176.260 176.600 -0.023 0.000 1.037 109 K CA -0.095 56.196 56.287 0.007 0.000 0.995 109 K CB 0.388 32.901 32.500 0.021 0.000 0.938 109 K HN 0.400 nan 8.250 nan 0.000 0.475 110 D N 0.744 121.128 120.400 -0.026 0.000 2.378 110 D HA 0.032 4.672 4.640 -0.000 0.000 0.238 110 D C -0.290 175.985 176.300 -0.042 0.000 1.180 110 D CA 0.681 54.653 54.000 -0.048 0.000 0.895 110 D CB 0.774 41.554 40.800 -0.034 0.000 1.192 110 D HN 0.170 nan 8.370 nan 0.000 0.438 111 S N 0.100 115.763 115.700 -0.061 0.000 2.677 111 S HA 0.455 4.925 4.470 -0.000 0.000 0.283 111 S C -2.737 171.892 174.600 0.049 0.000 1.159 111 S CA -1.401 56.801 58.200 0.002 0.000 1.001 111 S CB 0.902 64.096 63.200 -0.011 0.000 1.032 111 S HN 0.104 nan 8.310 nan 0.000 0.487 112 P HA 0.190 nan 4.420 nan 0.000 0.267 112 P C -0.426 176.926 177.300 0.086 0.000 1.200 112 P CA -0.238 62.891 63.100 0.049 0.000 0.772 112 P CB 0.387 32.103 31.700 0.027 0.000 0.855 113 L N 2.083 123.339 121.223 0.056 0.000 2.475 113 L HA 0.249 4.589 4.340 -0.000 0.000 0.250 113 L C 1.437 178.324 176.870 0.028 0.000 1.224 113 L CA 0.163 55.043 54.840 0.066 0.000 0.821 113 L CB 0.021 42.119 42.059 0.065 0.000 1.141 113 L HN 0.519 nan 8.230 nan 0.000 0.494 114 K N -0.526 119.893 120.400 0.032 0.000 2.886 114 K HA 0.118 4.438 4.320 -0.000 0.000 0.257 114 K C 0.535 177.092 176.600 -0.071 0.000 2.209 114 K CA -0.229 56.011 56.287 -0.077 0.000 1.251 114 K CB 0.009 32.393 32.500 -0.193 0.000 2.489 114 K HN 0.245 nan 8.250 nan 0.000 0.388 115 Y N 1.738 122.045 120.300 0.011 0.000 2.687 115 Y HA -0.027 4.523 4.550 -0.000 0.000 0.367 115 Y C -0.148 175.820 175.900 0.114 0.000 1.119 115 Y CA 0.296 58.407 58.100 0.018 0.000 1.459 115 Y CB -0.268 38.161 38.460 -0.052 0.000 1.399 115 Y HN 0.242 nan 8.280 nan 0.000 0.481 116 W N 5.519 126.817 121.300 -0.003 0.000 2.295 116 W HA 0.248 4.908 4.660 -0.000 0.000 0.333 116 W C -2.446 174.027 176.519 -0.077 0.000 0.990 116 W CA -2.178 55.154 57.345 -0.021 0.000 1.453 116 W CB 0.976 30.430 29.460 -0.011 0.000 1.263 116 W HN 0.131 nan 8.180 nan 0.000 0.380 117 P HA 0.384 nan 4.420 nan 0.000 0.302 117 P C -1.136 175.470 177.300 -1.157 0.000 1.307 117 P CA -0.168 62.455 63.100 -0.796 0.000 0.754 117 P CB 1.812 33.087 31.700 -0.708 0.000 1.298 118 K N -1.102 118.795 120.400 -0.839 0.000 2.211 118 K HA 0.618 4.938 4.320 -0.000 0.000 0.237 118 K C -0.563 175.534 176.600 -0.840 0.000 1.002 118 K CA -0.392 55.512 56.287 -0.639 0.000 0.885 118 K CB 0.786 33.099 32.500 -0.312 0.000 1.136 118 K HN 0.257 nan 8.250 nan 0.000 0.448 119 F N -0.225 119.600 119.950 -0.208 0.000 2.579 119 F HA 0.208 4.735 4.527 -0.000 0.000 0.324 119 F C 0.731 176.473 175.800 -0.096 0.000 1.058 119 F CA -0.495 57.411 58.000 -0.156 0.000 0.944 119 F CB 1.856 40.769 39.000 -0.144 0.000 1.245 119 F HN 0.631 nan 8.300 nan 0.000 0.477 120 D N -0.390 120.087 120.400 0.127 0.000 2.479 120 D HA 0.091 4.731 4.640 -0.000 0.000 0.216 120 D C -0.193 176.144 176.300 0.060 0.000 1.110 120 D CA 0.333 54.366 54.000 0.056 0.000 0.841 120 D CB 0.425 41.233 40.800 0.012 0.000 1.040 120 D HN 0.130 nan 8.370 nan 0.000 0.505 121 K N 1.071 121.522 120.400 0.085 0.000 2.249 121 K HA 0.123 4.443 4.320 -0.000 0.000 0.280 121 K C 0.842 177.453 176.600 0.018 0.000 1.033 121 K CA -0.247 56.064 56.287 0.041 0.000 0.946 121 K CB 2.112 34.628 32.500 0.026 0.000 1.005 121 K HN -0.029 nan 8.250 nan 0.000 0.469 122 K N 2.263 122.670 120.400 0.012 0.000 2.002 122 K HA -0.190 4.130 4.320 -0.000 0.000 0.209 122 K C 0.529 177.119 176.600 -0.018 0.000 1.048 122 K CA 1.410 57.699 56.287 0.004 0.000 0.930 122 K CB 0.263 32.769 32.500 0.010 0.000 0.714 122 K HN 0.661 nan 8.250 nan 0.000 0.438 123 Q N 0.295 120.082 119.800 -0.022 0.000 2.345 123 Q HA 0.534 4.874 4.340 -0.000 0.000 0.268 123 Q C -1.129 174.825 176.000 -0.076 0.000 1.054 123 Q CA -0.933 54.840 55.803 -0.050 0.000 0.835 123 Q CB 1.946 30.663 28.738 -0.034 0.000 1.339 123 Q HN 0.106 nan 8.270 nan 0.000 0.447 124 L N 1.327 122.474 121.223 -0.126 0.000 2.431 124 L HA 0.731 5.071 4.340 -0.000 0.000 0.266 124 L C -0.729 176.050 176.870 -0.152 0.000 0.978 124 L CA -1.252 53.493 54.840 -0.158 0.000 0.822 124 L CB 2.338 44.225 42.059 -0.287 0.000 1.310 124 L HN 0.976 nan 8.230 nan 0.000 0.409 125 A N 2.540 125.312 122.820 -0.081 0.000 2.425 125 A HA 0.351 4.671 4.320 -0.000 0.000 0.249 125 A C 1.073 178.606 177.584 -0.085 0.000 1.084 125 A CA -0.127 51.888 52.037 -0.036 0.000 0.781 125 A CB 0.214 19.338 19.000 0.207 0.000 1.019 125 A HN 0.767 nan 8.150 nan 0.000 0.490 126 I N 1.925 122.465 120.570 -0.051 0.000 2.264 126 I HA -0.309 3.861 4.170 -0.000 0.000 0.248 126 I C 2.595 178.574 176.117 -0.231 0.000 1.111 126 I CA 1.919 63.185 61.300 -0.057 0.000 1.382 126 I CB -0.399 37.717 38.000 0.194 0.000 1.060 126 I HN 0.802 nan 8.210 nan 0.000 0.418 127 S N 0.056 115.580 115.700 -0.294 0.000 2.370 127 S HA -0.204 4.266 4.470 -0.000 0.000 0.226 127 S C 2.012 176.453 174.600 -0.265 0.000 1.033 127 S CA 1.860 59.632 58.200 -0.714 0.000 1.011 127 S CB -1.188 61.802 63.200 -0.349 0.000 0.852 127 S HN 0.420 nan 8.310 nan 0.000 0.457 128 T N 3.549 118.019 114.554 -0.141 0.000 2.652 128 T HA -0.011 4.339 4.350 -0.000 0.000 0.267 128 T C 1.794 176.011 174.700 -0.806 0.000 1.039 128 T CA 1.681 63.538 62.100 -0.406 0.000 1.153 128 T CB -0.735 67.988 68.868 -0.242 0.000 0.863 128 T HN 0.297 nan 8.240 nan 0.000 0.428 129 L N 0.961 121.838 121.223 -0.577 0.000 2.012 129 L HA -0.171 4.169 4.340 -0.000 0.000 0.210 129 L C 2.616 179.056 176.870 -0.717 0.000 1.073 129 L CA 1.764 56.237 54.840 -0.611 0.000 0.748 129 L CB -0.718 41.008 42.059 -0.555 0.000 0.891 129 L HN 0.296 nan 8.230 nan 0.000 0.431 130 D N 0.471 120.438 120.400 -0.723 0.000 2.106 130 D HA -0.292 4.348 4.640 -0.000 0.000 0.191 130 D C 1.999 178.143 176.300 -0.261 0.000 0.997 130 D CA 2.013 55.636 54.000 -0.629 0.000 0.834 130 D CB -0.177 40.504 40.800 -0.197 0.000 0.956 130 D HN 0.390 nan 8.370 nan 0.000 0.448 131 F N 0.020 119.943 119.950 -0.046 0.000 2.325 131 F HA 0.165 4.692 4.527 -0.000 0.000 0.299 131 F C 1.947 177.825 175.800 0.129 0.000 1.090 131 F CA 0.574 58.685 58.000 0.186 0.000 1.392 131 F CB -0.547 38.662 39.000 0.349 0.000 1.053 131 F HN -0.142 nan 8.300 nan 0.000 0.521 132 E N 1.753 121.709 120.200 -0.407 0.000 2.031 132 E HA -0.155 4.195 4.350 -0.000 0.000 0.193 132 E C 2.420 179.052 176.600 0.053 0.000 0.994 132 E CA 1.693 58.052 56.400 -0.068 0.000 0.800 132 E CB -0.651 28.997 29.700 -0.087 0.000 0.752 132 E HN 0.552 nan 8.360 nan 0.000 0.447 133 I N 0.995 121.476 120.570 -0.148 0.000 2.091 133 I HA -0.320 3.850 4.170 -0.000 0.000 0.239 133 I C 2.652 178.683 176.117 -0.143 0.000 1.061 133 I CA 1.399 62.564 61.300 -0.225 0.000 1.317 133 I CB -0.354 37.342 38.000 -0.507 0.000 1.031 133 I HN 0.019 nan 8.210 nan 0.000 0.401 134 R N -0.344 120.066 120.500 -0.150 0.000 2.096 134 R HA -0.230 4.110 4.340 -0.000 0.000 0.235 134 R C 2.381 178.689 176.300 0.013 0.000 1.127 134 R CA 1.717 57.725 56.100 -0.155 0.000 0.968 134 R CB -0.795 29.187 30.300 -0.530 0.000 0.861 134 R HN 0.510 nan 8.270 nan 0.000 0.440 135 H N 1.179 120.293 119.070 0.073 0.000 2.321 135 H HA -0.130 4.426 4.556 -0.000 0.000 0.300 135 H C 2.023 177.367 175.328 0.027 0.000 1.087 135 H CA 2.086 58.205 56.048 0.119 0.000 1.319 135 H CB -0.273 29.603 29.762 0.190 0.000 1.379 135 H HN 0.188 nan 8.280 nan 0.000 0.501 136 Q N -0.078 119.497 119.800 -0.375 0.000 2.084 136 Q HA -0.099 4.241 4.340 -0.000 0.000 0.202 136 Q C 2.531 178.459 176.000 -0.120 0.000 0.978 136 Q CA 1.556 57.156 55.803 -0.339 0.000 0.844 136 Q CB -0.054 28.629 28.738 -0.091 0.000 0.898 136 Q HN 0.563 nan 8.270 nan 0.000 0.426 137 L N 0.344 121.545 121.223 -0.037 0.000 2.013 137 L HA -0.270 4.070 4.340 -0.000 0.000 0.212 137 L C 2.730 179.585 176.870 -0.024 0.000 1.073 137 L CA 2.053 56.906 54.840 0.021 0.000 0.753 137 L CB -1.009 40.993 42.059 -0.096 0.000 0.890 137 L HN 0.462 nan 8.230 nan 0.000 0.432 138 T N -2.346 112.183 114.554 -0.042 0.000 2.639 138 T HA -0.249 4.100 4.350 -0.000 0.000 0.261 138 T C 1.854 176.564 174.700 0.017 0.000 1.053 138 T CA 1.221 63.327 62.100 0.009 0.000 1.158 138 T CB -0.356 68.608 68.868 0.159 0.000 0.863 138 T HN 0.169 nan 8.240 nan 0.000 0.413 139 K N 0.048 120.445 120.400 -0.006 0.000 2.032 139 K HA -0.083 4.237 4.320 -0.000 0.000 0.209 139 K C 2.195 178.765 176.600 -0.049 0.000 1.048 139 K CA 1.385 57.635 56.287 -0.061 0.000 0.927 139 K CB -0.161 32.196 32.500 -0.238 0.000 0.712 139 K HN 0.227 nan 8.250 nan 0.000 0.441 140 I N 0.191 120.703 120.570 -0.097 0.000 2.429 140 I HA -0.131 4.039 4.170 -0.000 0.000 0.247 140 I C 2.074 178.016 176.117 -0.290 0.000 1.099 140 I CA 1.364 62.569 61.300 -0.159 0.000 1.422 140 I CB -0.768 37.069 38.000 -0.272 0.000 1.112 140 I HN 0.279 nan 8.210 nan 0.000 0.430 141 H N 0.014 119.071 119.070 -0.021 0.000 2.520 141 H HA 0.264 4.820 4.556 -0.000 0.000 0.279 141 H C 1.455 176.749 175.328 -0.056 0.000 0.990 141 H CA 1.086 57.104 56.048 -0.050 0.000 1.288 141 H CB 0.574 30.281 29.762 -0.092 0.000 1.446 141 H HN 0.398 nan 8.280 nan 0.000 0.538 142 G N 0.868 109.691 108.800 0.039 0.000 2.148 142 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.157 142 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.157 142 G C -0.193 174.696 174.900 -0.019 0.000 1.012 142 G CA -0.087 45.025 45.100 0.019 0.000 0.677 142 G HN 0.210 nan 8.290 nan 0.000 0.506 143 L N 0.857 122.024 121.223 -0.093 0.000 2.499 143 L HA 0.517 4.856 4.340 -0.000 0.000 0.273 143 L C 1.401 178.159 176.870 -0.186 0.000 1.195 143 L CA 0.745 55.410 54.840 -0.291 0.000 0.882 143 L CB -0.631 41.103 42.059 -0.541 0.000 1.133 143 L HN 0.663 nan 8.230 nan 0.000 0.483 144 Y N 2.022 122.370 120.300 0.080 0.000 4.916 144 Y HA -0.330 4.220 4.550 -0.000 0.000 0.247 144 Y C 1.714 177.665 175.900 0.086 0.000 0.962 144 Y CA 1.329 59.487 58.100 0.097 0.000 1.933 144 Y CB -1.813 36.728 38.460 0.135 0.000 1.451 144 Y HN 0.653 nan 8.280 nan 0.000 0.539 145 R N 0.813 121.424 120.500 0.185 0.000 2.300 145 R HA 0.279 4.619 4.340 -0.000 0.000 0.199 145 R C 0.328 176.692 176.300 0.107 0.000 0.920 145 R CA 0.871 57.052 56.100 0.135 0.000 1.046 145 R CB 0.415 30.775 30.300 0.100 0.000 0.984 145 R HN 0.374 nan 8.270 nan 0.000 0.493 146 S N -1.740 114.023 115.700 0.106 0.000 2.556 146 S HA 0.167 4.637 4.470 -0.000 0.000 0.271 146 S C 0.733 175.395 174.600 0.104 0.000 1.135 146 S CA -0.694 57.561 58.200 0.092 0.000 0.858 146 S CB 1.835 65.081 63.200 0.076 0.000 1.114 146 S HN 0.058 nan 8.310 nan 0.000 0.468 147 S N 0.872 116.629 115.700 0.095 0.000 2.380 147 S HA -0.235 4.235 4.470 -0.000 0.000 0.229 147 S C 1.089 175.756 174.600 0.111 0.000 1.043 147 S CA 1.698 59.955 58.200 0.096 0.000 1.038 147 S CB -1.039 62.207 63.200 0.077 0.000 0.872 147 S HN 0.947 nan 8.310 nan 0.000 0.456 148 D N 1.320 121.794 120.400 0.123 0.000 2.400 148 D HA 0.104 4.743 4.640 -0.000 0.000 0.243 148 D C -0.049 176.369 176.300 0.196 0.000 1.184 148 D CA -0.004 54.106 54.000 0.184 0.000 0.853 148 D CB -0.299 40.628 40.800 0.212 0.000 0.944 148 D HN 0.469 nan 8.370 nan 0.000 0.501 149 K N 0.030 120.495 120.400 0.108 0.000 3.306 149 K HA 0.104 4.424 4.320 -0.000 0.000 0.169 149 K C -0.173 176.470 176.600 0.071 0.000 1.110 149 K CA -0.111 56.186 56.287 0.016 0.000 0.783 149 K CB 0.867 33.342 32.500 -0.042 0.000 0.958 149 K HN 0.071 nan 8.250 nan 0.000 0.581 150 T N -2.867 111.764 114.554 0.128 0.000 3.288 150 T HA 0.384 4.734 4.350 -0.000 0.000 0.293 150 T C 0.501 175.335 174.700 0.224 0.000 1.008 150 T CA -0.351 61.888 62.100 0.231 0.000 0.929 150 T CB 1.003 69.997 68.868 0.210 0.000 1.152 150 T HN 0.346 nan 8.240 nan 0.000 0.517 151 G N -1.418 107.463 108.800 0.135 0.000 2.523 151 G HA2 0.696 4.656 3.960 -0.000 0.000 0.291 151 G HA3 0.696 4.656 3.960 -0.000 0.000 0.291 151 G C -0.413 174.538 174.900 0.085 0.000 1.450 151 G CA -0.050 45.132 45.100 0.136 0.000 0.790 151 G HN 0.977 nan 8.290 nan 0.000 0.496 152 G N -1.257 107.614 108.800 0.118 0.000 2.347 152 G HA2 0.672 4.632 3.960 -0.000 0.000 0.224 152 G HA3 0.672 4.632 3.960 -0.000 0.000 0.224 152 G C -1.350 173.672 174.900 0.203 0.000 1.318 152 G CA 0.725 45.903 45.100 0.130 0.000 1.016 152 G HN 2.341 nan 8.290 nan 0.000 0.469 153 Y N -1.781 118.518 120.300 -0.001 0.000 2.677 153 Y HA 0.740 5.290 4.550 -0.000 0.000 0.334 153 Y C -1.265 174.660 175.900 0.042 0.000 1.196 153 Y CA -2.309 55.764 58.100 -0.045 0.000 1.059 153 Y CB 0.723 39.123 38.460 -0.099 0.000 1.315 153 Y HN 1.210 nan 8.280 nan 0.000 0.455 154 W N 1.958 123.280 121.300 0.037 0.000 2.702 154 W HA 0.801 5.461 4.660 -0.000 0.000 0.331 154 W C -1.792 174.815 176.519 0.147 0.000 1.049 154 W CA -1.172 56.151 57.345 -0.036 0.000 1.230 154 W CB 2.091 31.525 29.460 -0.044 0.000 1.408 154 W HN 0.824 nan 8.180 nan 0.000 0.492 155 K N 3.741 124.394 120.400 0.422 0.000 2.397 155 K HA 0.555 4.875 4.320 -0.000 0.000 0.253 155 K C -1.481 175.342 176.600 0.371 0.000 0.932 155 K CA -0.768 55.722 56.287 0.338 0.000 0.795 155 K CB 2.036 34.719 32.500 0.305 0.000 1.159 155 K HN 0.688 nan 8.250 nan 0.000 0.424 156 I N 3.913 124.728 120.570 0.408 0.000 2.359 156 I HA 0.150 4.320 4.170 -0.000 0.000 0.284 156 I C -0.561 175.718 176.117 0.270 0.000 1.018 156 I CA -0.520 60.986 61.300 0.343 0.000 1.173 156 I CB 1.893 40.144 38.000 0.419 0.000 1.326 156 I HN 0.568 nan 8.210 nan 0.000 0.462 157 T N 6.943 121.601 114.554 0.174 0.000 2.727 157 T HA 0.367 4.717 4.350 -0.000 0.000 0.298 157 T C 0.440 175.213 174.700 0.122 0.000 0.942 157 T CA -0.612 61.564 62.100 0.128 0.000 0.997 157 T CB 0.522 69.442 68.868 0.086 0.000 0.917 157 T HN 0.264 nan 8.240 nan 0.000 0.487 158 M N 2.768 122.450 119.600 0.136 0.000 2.163 158 M HA 0.253 4.733 4.480 -0.000 0.000 0.305 158 M C 1.586 177.930 176.300 0.074 0.000 1.166 158 M CA -0.813 54.558 55.300 0.119 0.000 1.132 158 M CB 0.008 32.700 32.600 0.152 0.000 1.413 158 M HN 0.356 nan 8.290 nan 0.000 0.478 159 N N 1.206 119.943 118.700 0.062 0.000 2.331 159 N HA -0.103 4.637 4.740 -0.000 0.000 0.180 159 N C 0.134 175.666 175.510 0.037 0.000 1.019 159 N CA 0.849 53.925 53.050 0.044 0.000 0.881 159 N CB 0.032 38.542 38.487 0.038 0.000 0.972 159 N HN 0.572 nan 8.380 nan 0.000 0.435 160 D N -1.154 119.271 120.400 0.042 0.000 3.071 160 D HA 0.209 4.848 4.640 -0.000 0.000 0.259 160 D C 1.143 177.456 176.300 0.023 0.000 1.331 160 D CA 0.066 54.084 54.000 0.030 0.000 0.861 160 D CB -0.356 40.462 40.800 0.030 0.000 1.059 160 D HN 0.223 nan 8.370 nan 0.000 0.486 161 G N 1.363 110.176 108.800 0.022 0.000 2.674 161 G HA2 -0.406 3.554 3.960 -0.000 0.000 0.236 161 G HA3 -0.406 3.554 3.960 -0.000 0.000 0.236 161 G C 0.643 175.542 174.900 -0.002 0.000 1.178 161 G CA 0.727 45.831 45.100 0.007 0.000 0.721 161 G HN 0.813 nan 8.290 nan 0.000 0.515 162 S N 0.165 115.861 115.700 -0.007 0.000 2.554 162 S HA 0.428 4.897 4.470 -0.000 0.000 0.290 162 S C 0.146 174.719 174.600 -0.046 0.000 1.309 162 S CA 1.020 59.186 58.200 -0.058 0.000 1.047 162 S CB 1.609 64.778 63.200 -0.052 0.000 0.828 162 S HN 1.312 nan 8.310 nan 0.000 0.509 163 T N 1.042 115.491 114.554 -0.176 0.000 2.906 163 T HA 0.637 4.986 4.350 -0.000 0.000 0.295 163 T C -1.913 172.607 174.700 -0.300 0.000 1.061 163 T CA -0.579 61.465 62.100 -0.095 0.000 1.000 163 T CB 0.656 69.492 68.868 -0.053 0.000 1.103 163 T HN 0.577 nan 8.240 nan 0.000 0.486 164 Y N 1.872 122.202 120.300 0.049 0.000 2.492 164 Y HA 0.606 5.156 4.550 -0.000 0.000 0.346 164 Y C 0.051 175.890 175.900 -0.103 0.000 0.997 164 Y CA -0.719 57.406 58.100 0.042 0.000 1.025 164 Y CB 2.193 40.785 38.460 0.219 0.000 1.263 164 Y HN 0.741 nan 8.280 nan 0.000 0.454 165 Q N 0.409 120.059 119.800 -0.249 0.000 2.633 165 Q HA 0.788 5.128 4.340 -0.000 0.000 0.289 165 Q C -1.839 173.648 176.000 -0.855 0.000 0.940 165 Q CA -1.093 54.290 55.803 -0.701 0.000 0.785 165 Q CB 2.466 31.026 28.738 -0.296 0.000 1.467 165 Q HN 0.510 nan 8.270 nan 0.000 0.401 166 S N -0.100 114.956 115.700 -1.074 0.000 2.556 166 S HA 0.341 4.811 4.470 -0.000 0.000 0.271 166 S C -1.990 172.445 174.600 -0.274 0.000 1.135 166 S CA -0.565 57.289 58.200 -0.577 0.000 0.858 166 S CB 1.846 64.836 63.200 -0.350 0.000 1.114 166 S HN 0.689 nan 8.310 nan 0.000 0.468 167 D N 2.814 123.174 120.400 -0.067 0.000 2.339 167 D HA 0.221 4.861 4.640 -0.000 0.000 0.241 167 D C 0.057 176.442 176.300 0.142 0.000 1.183 167 D CA -0.216 53.810 54.000 0.043 0.000 0.859 167 D CB 0.336 41.157 40.800 0.035 0.000 1.067 167 D HN 0.533 nan 8.370 nan 0.000 0.484 168 L N 3.990 125.315 121.223 0.171 0.000 2.388 168 L HA 0.082 4.422 4.340 -0.000 0.000 0.252 168 L C 0.876 177.934 176.870 0.314 0.000 1.357 168 L CA 0.077 55.070 54.840 0.254 0.000 1.214 168 L CB -0.911 41.237 42.059 0.149 0.000 1.392 168 L HN 0.500 nan 8.230 nan 0.000 0.432 169 S N -1.305 114.568 115.700 0.287 0.000 1.972 169 S HA 0.097 4.567 4.470 -0.000 0.000 0.236 169 S C 0.199 174.890 174.600 0.151 0.000 0.881 169 S CA -0.640 57.696 58.200 0.226 0.000 1.563 169 S CB 0.464 63.762 63.200 0.163 0.000 1.099 169 S HN 0.348 nan 8.310 nan 0.000 0.505 170 K N 1.388 121.886 120.400 0.163 0.000 2.267 170 K HA 0.526 4.846 4.320 -0.000 0.000 0.246 170 K C -1.005 175.719 176.600 0.206 0.000 0.954 170 K CA -0.741 55.622 56.287 0.126 0.000 0.824 170 K CB 2.159 34.708 32.500 0.081 0.000 1.167 170 K HN 0.093 nan 8.250 nan 0.000 0.431 171 K N 1.799 122.298 120.400 0.164 0.000 2.326 171 K HA 0.063 4.382 4.320 -0.000 0.000 0.275 171 K C -0.349 176.442 176.600 0.318 0.000 1.018 171 K CA -0.266 56.163 56.287 0.235 0.000 0.962 171 K CB 0.318 32.814 32.500 -0.007 0.000 0.953 171 K HN 0.411 nan 8.250 nan 0.000 0.475 172 F N 3.100 123.255 119.950 0.342 0.000 2.635 172 F HA -0.121 4.406 4.527 -0.000 0.000 0.379 172 F C 0.241 176.148 175.800 0.178 0.000 1.094 172 F CA 0.630 58.783 58.000 0.255 0.000 1.300 172 F CB 0.435 39.575 39.000 0.233 0.000 1.035 172 F HN 0.551 nan 8.300 nan 0.000 0.581 173 E N 6.648 126.535 120.200 -0.522 0.000 1.802 173 E HA -0.052 4.298 4.350 -0.000 0.000 0.265 173 E C 0.138 176.620 176.600 -0.197 0.000 1.168 173 E CA 0.005 56.245 56.400 -0.268 0.000 1.033 173 E CB -0.080 29.470 29.700 -0.249 0.000 1.095 173 E HN 0.745 nan 8.360 nan 0.000 0.436 174 Y N 1.409 121.795 120.300 0.143 0.000 2.274 174 Y HA -0.254 4.295 4.550 -0.000 0.000 0.290 174 Y C 2.111 178.132 175.900 0.202 0.000 1.145 174 Y CA 1.839 60.137 58.100 0.331 0.000 1.203 174 Y CB -0.352 38.283 38.460 0.291 0.000 0.984 174 Y HN 0.559 nan 8.280 nan 0.000 0.533 175 N N -1.047 117.809 118.700 0.259 0.000 2.459 175 N HA -0.109 4.631 4.740 -0.000 0.000 0.181 175 N C 1.049 176.655 175.510 0.159 0.000 1.046 175 N CA 1.412 54.561 53.050 0.165 0.000 0.904 175 N CB -0.414 38.130 38.487 0.095 0.000 0.964 175 N HN 0.254 nan 8.380 nan 0.000 0.444 176 T N -3.722 110.938 114.554 0.177 0.000 3.084 176 T HA 0.115 4.465 4.350 -0.000 0.000 0.270 176 T C 0.184 175.096 174.700 0.353 0.000 1.008 176 T CA -0.636 61.639 62.100 0.291 0.000 0.900 176 T CB -0.140 68.842 68.868 0.190 0.000 1.084 176 T HN 0.236 nan 8.240 nan 0.000 0.538 177 E N 2.342 122.730 120.200 0.313 0.000 2.502 177 E HA 0.035 4.385 4.350 -0.000 0.000 0.261 177 E C -0.230 176.661 176.600 0.484 0.000 0.974 177 E CA 0.016 56.657 56.400 0.403 0.000 0.936 177 E CB 0.511 30.564 29.700 0.587 0.000 0.926 177 E HN 0.184 nan 8.360 nan 0.000 0.459 178 K N 4.325 124.961 120.400 0.393 0.000 2.098 178 K HA 0.347 4.666 4.320 -0.000 0.000 0.257 178 K C -2.274 174.443 176.600 0.195 0.000 0.999 178 K CA -1.980 54.491 56.287 0.306 0.000 0.924 178 K CB 0.268 32.958 32.500 0.317 0.000 1.028 178 K HN 0.399 nan 8.250 nan 0.000 0.466 179 P HA 0.024 nan 4.420 nan 0.000 0.272 179 P C -2.352 174.766 177.300 -0.303 0.000 1.243 179 P CA -0.560 62.400 63.100 -0.234 0.000 0.803 179 P CB -0.357 31.285 31.700 -0.097 0.000 0.974 180 P HA 0.214 nan 4.420 nan 0.000 0.274 180 P C -0.672 176.519 177.300 -0.181 0.000 1.237 180 P CA 0.075 63.002 63.100 -0.288 0.000 0.793 180 P CB 0.264 31.811 31.700 -0.256 0.000 0.977 181 I N -1.694 118.769 120.570 -0.178 0.000 2.797 181 I HA 0.543 4.713 4.170 -0.000 0.000 0.307 181 I C -0.466 175.589 176.117 -0.103 0.000 1.033 181 I CA -1.128 60.088 61.300 -0.140 0.000 1.071 181 I CB 1.847 39.718 38.000 -0.214 0.000 1.255 181 I HN 0.027 nan 8.210 nan 0.000 0.445 182 N N 4.879 123.543 118.700 -0.060 0.000 2.415 182 N HA 0.241 4.981 4.740 -0.000 0.000 0.246 182 N C 1.216 176.703 175.510 -0.038 0.000 1.078 182 N CA -0.259 52.768 53.050 -0.038 0.000 0.942 182 N CB 1.524 40.004 38.487 -0.013 0.000 1.140 182 N HN 0.819 nan 8.380 nan 0.000 0.501 183 I N -0.803 119.736 120.570 -0.052 0.000 2.530 183 I HA -0.269 3.901 4.170 -0.000 0.000 0.257 183 I C 1.223 177.345 176.117 0.008 0.000 1.179 183 I CA 1.360 62.637 61.300 -0.038 0.000 1.440 183 I CB -0.347 37.616 38.000 -0.061 0.000 1.087 183 I HN 0.235 nan 8.210 nan 0.000 0.440 184 D N 1.064 121.472 120.400 0.014 0.000 2.312 184 D HA -0.190 4.450 4.640 -0.000 0.000 0.211 184 D C 1.671 177.987 176.300 0.027 0.000 0.964 184 D CA 0.933 54.949 54.000 0.027 0.000 0.877 184 D CB -0.458 40.357 40.800 0.024 0.000 0.924 184 D HN 0.556 nan 8.370 nan 0.000 0.515 185 E N -0.299 119.914 120.200 0.021 0.000 2.479 185 E HA 0.171 4.521 4.350 -0.000 0.000 0.193 185 E C 0.234 176.857 176.600 0.038 0.000 1.049 185 E CA -0.272 56.145 56.400 0.028 0.000 0.870 185 E CB 0.360 30.076 29.700 0.027 0.000 0.944 185 E HN 0.415 nan 8.360 nan 0.000 0.492 186 I N 1.661 122.253 120.570 0.035 0.000 2.556 186 I HA -0.043 4.127 4.170 -0.000 0.000 0.284 186 I C 1.458 177.607 176.117 0.053 0.000 1.114 186 I CA 0.319 61.647 61.300 0.047 0.000 1.418 186 I CB 0.983 39.006 38.000 0.037 0.000 1.394 186 I HN -0.039 nan 8.210 nan 0.000 0.552 187 K N 3.539 123.975 120.400 0.059 0.000 2.141 187 K HA 0.059 4.379 4.320 -0.000 0.000 0.202 187 K C 0.324 176.953 176.600 0.047 0.000 1.045 187 K CA 0.997 57.314 56.287 0.051 0.000 0.971 187 K CB 0.430 32.959 32.500 0.049 0.000 0.795 187 K HN 0.874 nan 8.250 nan 0.000 0.459 188 T N -2.034 112.552 114.554 0.053 0.000 2.802 188 T HA 0.508 4.858 4.350 -0.000 0.000 0.311 188 T C -0.832 173.894 174.700 0.044 0.000 1.405 188 T CA -0.981 61.142 62.100 0.038 0.000 1.016 188 T CB 1.405 70.292 68.868 0.032 0.000 1.352 188 T HN -0.002 nan 8.240 nan 0.000 0.498 189 I N 1.137 121.710 120.570 0.004 0.000 2.499 189 I HA 0.491 4.661 4.170 -0.000 0.000 0.288 189 I C -0.628 175.471 176.117 -0.030 0.000 1.048 189 I CA -0.790 60.511 61.300 0.001 0.000 1.062 189 I CB 2.228 40.172 38.000 -0.094 0.000 1.238 189 I HN 0.720 nan 8.210 nan 0.000 0.426 190 E N 4.774 124.994 120.200 0.033 0.000 2.256 190 E HA 0.849 5.199 4.350 -0.000 0.000 0.267 190 E C -1.046 175.507 176.600 -0.077 0.000 0.892 190 E CA -1.024 55.363 56.400 -0.021 0.000 0.775 190 E CB 2.863 32.589 29.700 0.043 0.000 1.207 190 E HN 0.647 nan 8.360 nan 0.000 0.420 191 A N 2.228 124.924 122.820 -0.206 0.000 2.455 191 A HA 0.562 4.882 4.320 -0.000 0.000 0.300 191 A C -1.200 176.126 177.584 -0.430 0.000 1.040 191 A CA -0.575 51.274 52.037 -0.313 0.000 0.697 191 A CB 1.621 20.491 19.000 -0.216 0.000 1.265 191 A HN 0.646 nan 8.150 nan 0.000 0.407 192 E N 1.781 121.602 120.200 -0.631 0.000 2.293 192 E HA 0.714 5.064 4.350 -0.000 0.000 0.270 192 E C -1.612 174.810 176.600 -0.297 0.000 0.879 192 E CA -0.512 55.617 56.400 -0.452 0.000 0.756 192 E CB 1.671 31.083 29.700 -0.480 0.000 1.208 192 E HN 0.624 nan 8.360 nan 0.000 0.428 193 I N 3.220 123.670 120.570 -0.201 0.000 2.569 193 I HA 0.465 4.635 4.170 -0.000 0.000 0.296 193 I C -0.193 175.871 176.117 -0.088 0.000 1.028 193 I CA -0.758 60.438 61.300 -0.173 0.000 1.082 193 I CB 1.817 39.656 38.000 -0.268 0.000 1.264 193 I HN 0.463 nan 8.210 nan 0.000 0.429 194 N N 0.000 118.706 118.700 0.010 0.000 1.763 194 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 194 N CA 0.000 53.186 53.050 0.227 0.000 0.885 194 N CB 0.000 38.598 38.487 0.185 0.000 1.341 194 N HN 0.000 nan 8.380 nan 0.000 0.667