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 1ts5_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 FEIRHQLTQT 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 0.000 174.631 174.600 0.052 0.000 1.055 1 S CA 0.000 58.227 58.200 0.045 0.000 1.107 1 S CB 0.000 63.230 63.200 0.051 0.000 0.593 2 T N 2.863 117.454 114.554 0.062 0.000 2.788 2 T HA 0.587 4.937 4.350 -0.000 0.000 0.287 2 T C -0.068 174.664 174.700 0.054 0.000 1.007 2 T CA -0.041 62.100 62.100 0.070 0.000 1.005 2 T CB 0.398 69.320 68.868 0.089 0.000 1.012 2 T HN 0.785 nan 8.240 nan 0.000 0.530 3 N N -0.633 118.098 118.700 0.052 0.000 2.477 3 N HA 0.325 5.065 4.740 -0.000 0.000 0.284 3 N C 0.011 175.540 175.510 0.031 0.000 1.182 3 N CA -0.815 52.258 53.050 0.038 0.000 0.949 3 N CB 0.622 39.129 38.487 0.034 0.000 1.204 3 N HN 0.449 nan 8.380 nan 0.000 0.526 4 D N -0.436 119.978 120.400 0.023 0.000 2.239 4 D HA -0.210 4.430 4.640 -0.000 0.000 0.202 4 D C 1.119 177.423 176.300 0.007 0.000 0.993 4 D CA 1.244 55.255 54.000 0.017 0.000 0.874 4 D CB -0.245 40.563 40.800 0.014 0.000 0.922 4 D HN 0.728 nan 8.370 nan 0.000 0.464 5 N N -0.153 118.549 118.700 0.003 0.000 2.216 5 N HA -0.090 4.650 4.740 -0.000 0.000 0.183 5 N C 1.520 177.004 175.510 -0.043 0.000 1.017 5 N CA 0.623 53.665 53.050 -0.014 0.000 0.861 5 N CB -0.005 38.479 38.487 -0.005 0.000 0.986 5 N HN -0.001 nan 8.380 nan 0.000 0.428 6 I N 0.982 121.534 120.570 -0.029 0.000 2.394 6 I HA -0.162 4.008 4.170 -0.000 0.000 0.251 6 I C 1.834 177.910 176.117 -0.069 0.000 1.136 6 I CA 1.078 62.333 61.300 -0.075 0.000 1.425 6 I CB -0.800 37.231 38.000 0.052 0.000 1.079 6 I HN 0.265 nan 8.210 nan 0.000 0.425 7 K N 0.407 120.808 120.400 0.001 0.000 2.147 7 K HA -0.161 4.159 4.320 -0.000 0.000 0.205 7 K C 1.669 178.285 176.600 0.026 0.000 1.049 7 K CA 1.133 57.439 56.287 0.032 0.000 0.936 7 K CB -0.058 32.465 32.500 0.039 0.000 0.722 7 K HN 0.376 nan 8.250 nan 0.000 0.446 8 D N 1.053 121.453 120.400 -0.001 0.000 2.097 8 D HA -0.114 4.526 4.640 -0.000 0.000 0.197 8 D C 2.037 178.352 176.300 0.023 0.000 0.984 8 D CA 0.999 55.006 54.000 0.012 0.000 0.826 8 D CB 0.032 40.822 40.800 -0.018 0.000 0.973 8 D HN 0.134 nan 8.370 nan 0.000 0.460 9 L N 0.585 121.765 121.223 -0.071 0.000 2.046 9 L HA -0.181 4.159 4.340 -0.000 0.000 0.208 9 L C 2.586 179.529 176.870 0.121 0.000 1.077 9 L CA 0.474 55.266 54.840 -0.079 0.000 0.747 9 L CB -0.381 41.328 42.059 -0.583 0.000 0.896 9 L HN 0.077 nan 8.230 nan 0.000 0.432 10 L N 0.145 121.406 121.223 0.062 0.000 2.017 10 L HA -0.239 4.101 4.340 -0.000 0.000 0.208 10 L C 1.947 178.978 176.870 0.267 0.000 1.073 10 L CA 1.954 56.979 54.840 0.308 0.000 0.745 10 L CB -0.633 41.576 42.059 0.249 0.000 0.894 10 L HN 0.152 nan 8.230 nan 0.000 0.432 11 D N -1.305 119.205 120.400 0.182 0.000 2.144 11 D HA -0.258 4.382 4.640 -0.000 0.000 0.199 11 D C 1.784 178.184 176.300 0.167 0.000 0.984 11 D CA 1.307 55.399 54.000 0.154 0.000 0.834 11 D CB -0.322 40.552 40.800 0.123 0.000 0.955 11 D HN 0.575 nan 8.370 nan 0.000 0.465 12 W N 0.166 121.440 121.300 -0.043 0.000 2.378 12 W HA -0.231 4.429 4.660 0.000 0.000 0.313 12 W C 1.313 177.723 176.519 -0.181 0.000 1.197 12 W CA 0.963 58.198 57.345 -0.182 0.000 1.304 12 W CB -0.418 28.827 29.460 -0.359 0.000 1.148 12 W HN 0.050 nan 8.180 nan 0.000 0.494 13 Y N 1.451 121.964 120.300 0.356 0.000 2.457 13 Y HA -0.160 4.390 4.550 -0.000 0.000 0.292 13 Y C 2.971 179.049 175.900 0.298 0.000 1.125 13 Y CA 1.685 59.977 58.100 0.321 0.000 1.254 13 Y CB -0.924 37.836 38.460 0.501 0.000 1.012 13 Y HN -0.069 nan 8.280 nan 0.000 0.555 14 S N -0.762 115.139 115.700 0.335 0.000 2.414 14 S HA -0.055 4.415 4.470 -0.000 0.000 0.227 14 S C 1.174 175.912 174.600 0.230 0.000 1.022 14 S CA 0.206 58.563 58.200 0.262 0.000 0.958 14 S CB -0.892 62.415 63.200 0.179 0.000 0.797 14 S HN 0.285 nan 8.310 nan 0.000 0.493 15 S N 1.382 117.125 115.700 0.072 0.000 2.589 15 S HA 0.600 5.070 4.470 -0.000 0.000 0.265 15 S C 0.999 175.517 174.600 -0.136 0.000 1.342 15 S CA -0.477 57.694 58.200 -0.047 0.000 1.005 15 S CB 0.319 63.427 63.200 -0.154 0.000 0.909 15 S HN 0.534 nan 8.310 nan 0.000 0.555 16 G N 0.580 109.267 108.800 -0.187 0.000 2.529 16 G HA2 0.506 4.466 3.960 -0.000 0.000 0.234 16 G HA3 0.506 4.466 3.960 -0.000 0.000 0.234 16 G C -0.152 174.487 174.900 -0.435 0.000 1.527 16 G CA -0.014 44.910 45.100 -0.294 0.000 1.062 16 G HN 1.470 nan 8.290 nan 0.000 0.558 17 S N -1.443 114.032 115.700 -0.375 0.000 2.607 17 S HA 0.531 5.001 4.470 -0.000 0.000 0.273 17 S C -2.058 172.396 174.600 -0.242 0.000 1.148 17 S CA -0.955 56.983 58.200 -0.436 0.000 0.833 17 S CB 2.331 65.211 63.200 -0.533 0.000 1.130 17 S HN 0.357 nan 8.310 nan 0.000 0.470 18 D N 1.432 121.724 120.400 -0.180 0.000 2.177 18 D HA 0.652 5.292 4.640 -0.000 0.000 0.247 18 D C -0.770 175.460 176.300 -0.116 0.000 1.063 18 D CA 0.108 54.030 54.000 -0.130 0.000 0.867 18 D CB 1.638 42.463 40.800 0.042 0.000 1.168 18 D HN 0.538 nan 8.370 nan 0.000 0.445 19 T N 1.969 116.296 114.554 -0.379 0.000 2.879 19 T HA 0.574 4.924 4.350 -0.000 0.000 0.290 19 T C -0.883 173.434 174.700 -0.637 0.000 0.993 19 T CA -0.505 61.419 62.100 -0.294 0.000 0.975 19 T CB 0.402 69.150 68.868 -0.199 0.000 0.981 19 T HN 0.106 nan 8.240 nan 0.000 0.439 20 F N 1.643 121.556 119.950 -0.062 0.000 2.574 20 F HA 0.542 5.069 4.527 -0.000 0.000 0.313 20 F C 0.575 176.347 175.800 -0.047 0.000 1.130 20 F CA -0.916 57.046 58.000 -0.064 0.000 0.936 20 F CB 2.194 41.144 39.000 -0.083 0.000 1.219 20 F HN 0.517 nan 8.300 nan 0.000 0.445 21 T N -1.608 113.011 114.554 0.109 0.000 2.940 21 T HA 0.428 4.777 4.350 -0.000 0.000 0.288 21 T C -0.112 174.614 174.700 0.044 0.000 1.033 21 T CA -0.909 61.222 62.100 0.051 0.000 1.033 21 T CB 1.423 70.299 68.868 0.013 0.000 1.079 21 T HN 0.601 nan 8.240 nan 0.000 0.496 22 N N 0.085 118.791 118.700 0.010 0.000 2.708 22 N HA -0.162 4.578 4.740 -0.000 0.000 0.249 22 N C -0.275 175.229 175.510 -0.010 0.000 1.097 22 N CA 0.944 53.990 53.050 -0.007 0.000 0.710 22 N CB -1.460 37.026 38.487 -0.001 0.000 1.032 22 N HN 0.652 nan 8.380 nan 0.000 0.551 23 S N 0.127 115.818 115.700 -0.015 0.000 2.593 23 S HA 0.179 4.649 4.470 -0.000 0.000 0.269 23 S C 0.459 175.023 174.600 -0.060 0.000 1.334 23 S CA -0.434 57.745 58.200 -0.036 0.000 1.015 23 S CB 1.502 64.670 63.200 -0.054 0.000 0.912 23 S HN 0.296 nan 8.310 nan 0.000 0.541 24 E N 0.980 121.146 120.200 -0.056 0.000 2.199 24 E HA 0.393 4.743 4.350 -0.000 0.000 0.269 24 E C -1.361 175.212 176.600 -0.046 0.000 0.899 24 E CA -0.733 55.638 56.400 -0.049 0.000 0.772 24 E CB 1.133 30.815 29.700 -0.030 0.000 1.155 24 E HN 0.331 nan 8.360 nan 0.000 0.408 25 V N 6.477 126.368 119.914 -0.037 0.000 2.479 25 V HA 0.012 4.132 4.120 -0.000 0.000 0.281 25 V C 1.189 177.283 176.094 0.001 0.000 1.031 25 V CA 0.331 62.625 62.300 -0.010 0.000 1.038 25 V CB 0.690 32.528 31.823 0.024 0.000 0.981 25 V HN 0.817 nan 8.190 nan 0.000 0.478 26 L N 2.717 123.939 121.223 -0.001 0.000 2.357 26 L HA 0.355 4.695 4.340 -0.000 0.000 0.211 26 L C 0.507 177.382 176.870 0.010 0.000 1.075 26 L CA 0.678 55.518 54.840 -0.001 0.000 0.830 26 L CB 0.321 42.373 42.059 -0.011 0.000 0.996 26 L HN 0.745 nan 8.230 nan 0.000 0.467 27 D N -1.359 119.053 120.400 0.019 0.000 2.706 27 D HA 0.219 4.859 4.640 -0.000 0.000 0.225 27 D C -1.341 174.982 176.300 0.039 0.000 1.241 27 D CA -0.462 53.552 54.000 0.025 0.000 0.784 27 D CB 1.342 42.153 40.800 0.019 0.000 1.521 27 D HN -0.210 nan 8.370 nan 0.000 0.461 28 N N 1.855 120.577 118.700 0.035 0.000 2.577 28 N HA 0.450 5.190 4.740 -0.000 0.000 0.275 28 N C -1.657 173.867 175.510 0.024 0.000 1.091 28 N CA -0.312 52.760 53.050 0.036 0.000 0.843 28 N CB 1.471 39.976 38.487 0.030 0.000 1.295 28 N HN 0.275 nan 8.380 nan 0.000 0.530 29 S N 1.274 116.995 115.700 0.036 0.000 2.766 29 S HA 0.464 4.934 4.470 -0.000 0.000 0.307 29 S C -0.451 174.166 174.600 0.028 0.000 1.121 29 S CA -0.720 57.497 58.200 0.028 0.000 0.980 29 S CB 1.044 64.264 63.200 0.034 0.000 1.159 29 S HN 0.518 nan 8.310 nan 0.000 0.546 30 L N 2.294 123.530 121.223 0.021 0.000 2.530 30 L HA 0.477 4.817 4.340 -0.000 0.000 0.273 30 L C 1.097 177.995 176.870 0.048 0.000 1.141 30 L CA 1.448 56.299 54.840 0.019 0.000 0.905 30 L CB -0.886 41.178 42.059 0.009 0.000 1.202 30 L HN 0.968 nan 8.230 nan 0.000 0.473 31 G N 2.568 111.414 108.800 0.076 0.000 2.157 31 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.248 31 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.248 31 G C 0.119 175.142 174.900 0.204 0.000 0.979 31 G CA 0.353 45.532 45.100 0.132 0.000 0.650 31 G HN 1.420 nan 8.290 nan 0.000 0.529 32 S N -1.511 114.330 115.700 0.235 0.000 2.611 32 S HA 0.841 5.311 4.470 -0.000 0.000 0.268 32 S C -0.978 173.775 174.600 0.256 0.000 1.156 32 S CA -0.469 57.890 58.200 0.266 0.000 0.817 32 S CB 2.065 65.338 63.200 0.123 0.000 1.122 32 S HN 0.780 nan 8.310 nan 0.000 0.466 33 M N 1.054 120.814 119.600 0.266 0.000 2.470 33 M HA 0.518 4.998 4.480 -0.000 0.000 0.285 33 M C -0.976 175.387 176.300 0.105 0.000 1.213 33 M CA -0.470 54.943 55.300 0.188 0.000 0.901 33 M CB 2.976 35.733 32.600 0.261 0.000 1.718 33 M HN 0.851 nan 8.290 nan 0.000 0.469 34 R N 2.502 123.035 120.500 0.054 0.000 2.393 34 R HA 0.797 5.137 4.340 -0.000 0.000 0.315 34 R C -1.950 174.346 176.300 -0.007 0.000 0.952 34 R CA -0.268 55.835 56.100 0.006 0.000 0.842 34 R CB 0.940 31.239 30.300 -0.001 0.000 1.163 34 R HN 0.743 nan 8.270 nan 0.000 0.450 35 I N 3.401 123.947 120.570 -0.040 0.000 2.545 35 I HA 0.319 4.489 4.170 -0.000 0.000 0.292 35 I C -0.665 175.397 176.117 -0.091 0.000 1.040 35 I CA -1.094 60.171 61.300 -0.059 0.000 1.068 35 I CB 2.272 40.232 38.000 -0.067 0.000 1.251 35 I HN 0.456 nan 8.210 nan 0.000 0.424 36 K N 5.272 125.627 120.400 -0.075 0.000 2.253 36 K HA 0.332 4.652 4.320 -0.000 0.000 0.277 36 K C -0.633 175.916 176.600 -0.085 0.000 1.053 36 K CA -0.391 55.852 56.287 -0.074 0.000 0.892 36 K CB 0.495 32.968 32.500 -0.045 0.000 1.102 36 K HN 0.418 nan 8.250 nan 0.000 0.469 37 N N 1.715 120.342 118.700 -0.121 0.000 2.513 37 N HA 0.002 4.742 4.740 -0.000 0.000 0.274 37 N C 0.789 176.292 175.510 -0.010 0.000 1.189 37 N CA 0.057 53.046 53.050 -0.102 0.000 0.975 37 N CB 1.392 39.718 38.487 -0.269 0.000 1.157 37 N HN 0.741 nan 8.380 nan 0.000 0.465 38 T N -2.340 112.236 114.554 0.037 0.000 2.822 38 T HA -0.222 4.128 4.350 -0.000 0.000 0.270 38 T C 0.915 175.636 174.700 0.036 0.000 1.064 38 T CA 1.349 63.469 62.100 0.034 0.000 1.131 38 T CB -0.192 68.699 68.868 0.038 0.000 0.858 38 T HN 0.621 nan 8.240 nan 0.000 0.483 39 D N 0.891 121.330 120.400 0.066 0.000 2.349 39 D HA 0.223 4.863 4.640 -0.000 0.000 0.224 39 D C 1.684 177.995 176.300 0.019 0.000 1.029 39 D CA 0.782 54.811 54.000 0.049 0.000 0.879 39 D CB -0.494 40.358 40.800 0.085 0.000 0.906 39 D HN 0.620 nan 8.370 nan 0.000 0.528 40 G N 0.239 109.045 108.800 0.009 0.000 2.376 40 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.208 40 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.208 40 G C 0.472 175.365 174.900 -0.011 0.000 1.032 40 G CA 0.199 45.297 45.100 -0.005 0.000 0.641 40 G HN 0.737 nan 8.290 nan 0.000 0.503 41 S N 1.793 117.493 115.700 -0.001 0.000 2.576 41 S HA 0.602 5.072 4.470 -0.000 0.000 0.272 41 S C 0.385 174.959 174.600 -0.043 0.000 1.352 41 S CA -0.021 58.188 58.200 0.014 0.000 1.021 41 S CB 1.195 64.468 63.200 0.122 0.000 0.887 41 S HN 0.633 nan 8.310 nan 0.000 0.542 42 I N 1.069 121.597 120.570 -0.071 0.000 2.525 42 I HA 0.453 4.623 4.170 -0.000 0.000 0.301 42 I C 0.073 176.104 176.117 -0.144 0.000 0.992 42 I CA -0.575 60.655 61.300 -0.117 0.000 1.162 42 I CB 1.492 39.415 38.000 -0.128 0.000 1.332 42 I HN 0.637 nan 8.210 nan 0.000 0.458 43 S N 4.933 120.534 115.700 -0.165 0.000 2.519 43 S HA 0.524 4.994 4.470 -0.000 0.000 0.309 43 S C -0.759 173.752 174.600 -0.148 0.000 1.100 43 S CA -0.400 57.694 58.200 -0.178 0.000 1.059 43 S CB 1.679 64.738 63.200 -0.235 0.000 1.008 43 S HN 0.401 nan 8.310 nan 0.000 0.478 44 L N 5.881 126.994 121.223 -0.182 0.000 2.313 44 L HA 0.610 4.950 4.340 -0.000 0.000 0.273 44 L C -1.227 175.610 176.870 -0.055 0.000 1.028 44 L CA -0.262 54.520 54.840 -0.096 0.000 0.871 44 L CB -0.034 41.959 42.059 -0.110 0.000 1.242 44 L HN 0.583 nan 8.230 nan 0.000 0.434 45 I N 5.828 126.369 120.570 -0.048 0.000 2.359 45 I HA 0.409 4.579 4.170 -0.000 0.000 0.294 45 I C 0.156 176.093 176.117 -0.299 0.000 0.987 45 I CA -0.790 60.403 61.300 -0.179 0.000 1.225 45 I CB 1.597 39.476 38.000 -0.202 0.000 1.366 45 I HN 0.553 nan 8.210 nan 0.000 0.466 46 I N 2.210 122.543 120.570 -0.394 0.000 2.392 46 I HA 0.507 4.676 4.170 -0.000 0.000 0.295 46 I C -1.358 174.395 176.117 -0.607 0.000 0.985 46 I CA -0.237 60.873 61.300 -0.317 0.000 1.221 46 I CB 1.184 39.105 38.000 -0.132 0.000 1.366 46 I HN 0.307 nan 8.210 nan 0.000 0.467 47 F N 6.085 126.021 119.950 -0.023 0.000 2.443 47 F HA 0.434 4.961 4.527 -0.000 0.000 0.369 47 F C -1.696 174.104 175.800 -0.001 0.000 1.090 47 F CA -1.696 56.276 58.000 -0.046 0.000 1.129 47 F CB 1.187 40.079 39.000 -0.180 0.000 1.367 47 F HN 0.430 nan 8.300 nan 0.000 0.465 48 P HA -0.018 nan 4.420 nan 0.000 0.253 48 P C 0.162 177.559 177.300 0.161 0.000 1.281 48 P CA 0.428 63.608 63.100 0.134 0.000 0.792 48 P CB 0.580 32.351 31.700 0.118 0.000 1.193 49 S N 1.393 117.214 115.700 0.202 0.000 2.482 49 S HA 0.472 4.942 4.470 -0.000 0.000 0.303 49 S C -1.735 172.906 174.600 0.070 0.000 1.091 49 S CA -1.916 56.399 58.200 0.191 0.000 1.057 49 S CB 1.636 65.060 63.200 0.372 0.000 1.031 49 S HN -0.120 nan 8.310 nan 0.000 0.485 50 P HA -0.002 nan 4.420 nan 0.000 0.224 50 P C 0.532 177.710 177.300 -0.203 0.000 1.157 50 P CA 0.861 63.816 63.100 -0.241 0.000 0.799 50 P CB -0.044 31.389 31.700 -0.446 0.000 0.809 51 Y N -1.410 118.975 120.300 0.141 0.000 2.439 51 Y HA -0.023 4.527 4.550 -0.000 0.000 0.292 51 Y C 1.250 177.292 175.900 0.237 0.000 1.130 51 Y CA 0.557 58.752 58.100 0.158 0.000 1.254 51 Y CB -0.792 37.762 38.460 0.156 0.000 1.000 51 Y HN -0.046 nan 8.280 nan 0.000 0.554 52 Y N 0.323 120.751 120.300 0.213 0.000 2.749 52 Y HA 0.543 5.093 4.550 -0.000 0.000 0.343 52 Y C -0.826 175.135 175.900 0.102 0.000 1.015 52 Y CA -2.116 56.087 58.100 0.171 0.000 1.270 52 Y CB 0.913 39.529 38.460 0.259 0.000 1.097 52 Y HN -0.242 nan 8.280 nan 0.000 0.571 53 S N 7.720 123.429 115.700 0.014 0.000 2.622 53 S HA 0.555 5.025 4.470 -0.000 0.000 0.283 53 S C -2.792 171.651 174.600 -0.262 0.000 1.197 53 S CA -1.345 56.750 58.200 -0.175 0.000 1.146 53 S CB 0.214 63.365 63.200 -0.081 0.000 1.007 53 S HN 0.488 nan 8.310 nan 0.000 0.478 54 P HA 0.161 nan 4.420 nan 0.000 0.262 54 P C -0.199 176.888 177.300 -0.355 0.000 1.199 54 P CA 0.036 62.861 63.100 -0.459 0.000 0.763 54 P CB 0.751 32.065 31.700 -0.643 0.000 0.790 55 A N 3.619 126.170 122.820 -0.448 0.000 2.423 55 A HA 0.213 4.533 4.320 -0.000 0.000 0.246 55 A C 0.157 177.572 177.584 -0.281 0.000 1.278 55 A CA -0.321 51.529 52.037 -0.311 0.000 0.903 55 A CB -0.711 18.135 19.000 -0.256 0.000 0.997 55 A HN 0.421 nan 8.150 nan 0.000 0.510 56 F N 1.945 121.854 119.950 -0.068 0.000 2.578 56 F HA 0.257 4.784 4.527 -0.000 0.000 0.376 56 F C 1.542 177.321 175.800 -0.035 0.000 1.085 56 F CA 0.679 58.655 58.000 -0.041 0.000 1.260 56 F CB 0.365 39.342 39.000 -0.038 0.000 1.095 56 F HN 0.193 nan 8.300 nan 0.000 0.573 57 T N 0.286 114.929 114.554 0.149 0.000 2.912 57 T HA 0.285 4.635 4.350 -0.000 0.000 0.280 57 T C -0.179 174.567 174.700 0.077 0.000 0.989 57 T CA -1.315 60.833 62.100 0.080 0.000 0.995 57 T CB 1.137 70.032 68.868 0.046 0.000 1.077 57 T HN 0.600 nan 8.240 nan 0.000 0.531 58 K N 0.120 120.549 120.400 0.047 0.000 2.504 58 K HA 0.248 4.568 4.320 -0.000 0.000 0.278 58 K C 1.396 178.014 176.600 0.030 0.000 1.025 58 K CA 1.267 57.574 56.287 0.033 0.000 1.093 58 K CB -0.727 31.786 32.500 0.022 0.000 0.873 58 K HN 1.084 nan 8.250 nan 0.000 0.483 59 G N 2.916 111.728 108.800 0.021 0.000 2.254 59 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.225 59 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.225 59 G C -0.267 174.642 174.900 0.015 0.000 1.003 59 G CA 0.047 45.156 45.100 0.015 0.000 0.622 59 G HN 0.681 nan 8.290 nan 0.000 0.507 60 E N 1.294 121.513 120.200 0.032 0.000 2.383 60 E HA 0.404 4.754 4.350 -0.000 0.000 0.264 60 E C -0.013 176.563 176.600 -0.041 0.000 1.050 60 E CA -0.094 56.324 56.400 0.030 0.000 0.896 60 E CB 0.568 30.339 29.700 0.119 0.000 0.982 60 E HN 0.085 nan 8.360 nan 0.000 0.424 61 K N 1.754 122.117 120.400 -0.061 0.000 2.156 61 K HA 0.371 4.691 4.320 -0.000 0.000 0.271 61 K C -0.161 176.313 176.600 -0.210 0.000 0.995 61 K CA -0.438 55.789 56.287 -0.101 0.000 0.890 61 K CB 1.449 33.917 32.500 -0.053 0.000 1.073 61 K HN 0.408 nan 8.250 nan 0.000 0.454 62 V N -1.614 118.162 119.914 -0.230 0.000 3.167 62 V HA 0.599 4.718 4.120 -0.000 0.000 0.310 62 V C -0.975 175.038 176.094 -0.134 0.000 1.207 62 V CA -1.048 61.066 62.300 -0.311 0.000 1.059 62 V CB 2.453 33.986 31.823 -0.485 0.000 1.079 62 V HN 0.500 nan 8.190 nan 0.000 0.446 63 D N 1.318 121.663 120.400 -0.092 0.000 2.498 63 D HA 0.689 5.329 4.640 -0.000 0.000 0.247 63 D C -0.888 175.440 176.300 0.048 0.000 1.070 63 D CA -0.055 53.944 54.000 -0.002 0.000 0.842 63 D CB 2.072 42.874 40.800 0.003 0.000 1.361 63 D HN 0.681 nan 8.370 nan 0.000 0.484 64 L N 2.208 123.495 121.223 0.106 0.000 2.298 64 L HA 0.471 4.811 4.340 -0.000 0.000 0.284 64 L C -0.118 176.846 176.870 0.158 0.000 1.013 64 L CA -0.643 54.289 54.840 0.154 0.000 0.824 64 L CB 0.940 43.114 42.059 0.192 0.000 1.221 64 L HN 0.122 nan 8.230 nan 0.000 0.418 65 N N 1.059 119.855 118.700 0.160 0.000 2.757 65 N HA 0.181 4.921 4.740 -0.000 0.000 0.296 65 N C -0.261 175.427 175.510 0.297 0.000 1.874 65 N CA -0.098 53.062 53.050 0.183 0.000 0.885 65 N CB 1.352 39.901 38.487 0.103 0.000 1.242 65 N HN 0.533 nan 8.380 nan 0.000 0.488 66 T N -0.726 113.959 114.554 0.217 0.000 2.892 66 T HA 0.477 4.826 4.350 -0.000 0.000 0.280 66 T C -0.809 173.875 174.700 -0.027 0.000 1.004 66 T CA -0.306 61.900 62.100 0.177 0.000 0.950 66 T CB 0.873 69.807 68.868 0.109 0.000 1.309 66 T HN 0.025 nan 8.240 nan 0.000 0.592 67 K N 0.753 121.099 120.400 -0.089 0.000 2.464 67 K HA 0.401 4.720 4.320 -0.000 0.000 0.253 67 K C -0.724 175.772 176.600 -0.173 0.000 0.933 67 K CA -0.896 55.208 56.287 -0.306 0.000 0.801 67 K CB 1.570 33.773 32.500 -0.495 0.000 1.271 67 K HN 0.682 nan 8.250 nan 0.000 0.430 68 R N 1.007 121.389 120.500 -0.197 0.000 2.441 68 R HA 0.172 4.512 4.340 -0.000 0.000 0.284 68 R C 0.473 176.779 176.300 0.011 0.000 1.070 68 R CA -0.084 55.989 56.100 -0.045 0.000 1.047 68 R CB 0.770 31.076 30.300 0.009 0.000 1.016 68 R HN 0.697 nan 8.270 nan 0.000 0.477 69 T N -0.627 113.998 114.554 0.118 0.000 3.044 69 T HA 0.066 4.415 4.350 -0.000 0.000 0.255 69 T C 0.307 175.072 174.700 0.109 0.000 1.073 69 T CA 0.428 62.628 62.100 0.166 0.000 1.125 69 T CB -0.076 68.855 68.868 0.104 0.000 0.908 69 T HN 0.773 nan 8.240 nan 0.000 0.480 70 K N -0.179 120.279 120.400 0.097 0.000 2.571 70 K HA 0.518 4.838 4.320 -0.000 0.000 0.289 70 K C -1.369 175.296 176.600 0.108 0.000 1.028 70 K CA -1.248 55.067 56.287 0.046 0.000 0.895 70 K CB 1.451 33.899 32.500 -0.086 0.000 1.534 70 K HN -0.086 nan 8.250 nan 0.000 0.421 71 K N 1.067 121.506 120.400 0.064 0.000 2.485 71 K HA 0.092 4.411 4.320 -0.000 0.000 0.277 71 K C -0.475 176.206 176.600 0.135 0.000 0.990 71 K CA 0.092 56.428 56.287 0.082 0.000 0.994 71 K CB 0.623 33.147 32.500 0.041 0.000 0.906 71 K HN 0.569 nan 8.250 nan 0.000 0.488 72 S N 2.341 118.076 115.700 0.058 0.000 2.579 72 S HA 0.072 4.542 4.470 -0.000 0.000 0.275 72 S C -0.381 174.035 174.600 -0.307 0.000 1.345 72 S CA -0.478 57.616 58.200 -0.176 0.000 1.031 72 S CB 0.935 63.901 63.200 -0.390 0.000 0.892 72 S HN 0.494 nan 8.310 nan 0.000 0.529 73 Q N 0.663 120.188 119.800 -0.459 0.000 2.387 73 Q HA 0.374 4.714 4.340 -0.000 0.000 0.273 73 Q C -1.115 174.562 176.000 -0.538 0.000 1.089 73 Q CA -0.711 54.900 55.803 -0.321 0.000 0.824 73 Q CB 1.541 30.279 28.738 0.000 0.000 1.367 73 Q HN 0.644 nan 8.270 nan 0.000 0.443 74 H N 1.680 120.614 119.070 -0.226 0.000 2.581 74 H HA 0.214 4.770 4.556 -0.000 0.000 0.308 74 H C -0.205 175.083 175.328 -0.067 0.000 1.040 74 H CA -0.112 55.864 56.048 -0.121 0.000 1.231 74 H CB 1.226 30.969 29.762 -0.032 0.000 1.396 74 H HN 0.691 nan 8.280 nan 0.000 0.467 75 T N -0.001 114.572 114.554 0.033 0.000 2.874 75 T HA 0.118 4.468 4.350 -0.000 0.000 0.281 75 T C 1.535 176.261 174.700 0.043 0.000 0.994 75 T CA -0.733 61.383 62.100 0.027 0.000 1.015 75 T CB 1.342 70.210 68.868 0.000 0.000 1.028 75 T HN 0.372 nan 8.240 nan 0.000 0.523 76 S N 0.672 116.389 115.700 0.028 0.000 2.402 76 S HA -0.118 4.352 4.470 -0.000 0.000 0.233 76 S C 1.457 176.071 174.600 0.024 0.000 1.030 76 S CA 1.579 59.793 58.200 0.023 0.000 1.003 76 S CB -0.501 62.707 63.200 0.014 0.000 0.813 76 S HN 0.858 nan 8.310 nan 0.000 0.477 77 E N 0.526 120.738 120.200 0.021 0.000 2.485 77 E HA 0.303 4.653 4.350 -0.000 0.000 0.194 77 E C 1.102 177.719 176.600 0.028 0.000 1.098 77 E CA 0.366 56.777 56.400 0.018 0.000 0.878 77 E CB -0.591 29.114 29.700 0.010 0.000 0.939 77 E HN 0.427 nan 8.360 nan 0.000 0.503 78 G N 0.968 109.796 108.800 0.047 0.000 2.221 78 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.265 78 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.265 78 G C 0.148 175.090 174.900 0.070 0.000 1.041 78 G CA 0.558 45.702 45.100 0.073 0.000 0.807 78 G HN 0.301 nan 8.290 nan 0.000 0.502 79 T N -1.000 113.579 114.554 0.041 0.000 2.895 79 T HA 0.548 4.897 4.350 -0.000 0.000 0.283 79 T C -0.684 173.996 174.700 -0.033 0.000 1.014 79 T CA -0.586 61.519 62.100 0.007 0.000 1.037 79 T CB 2.402 71.254 68.868 -0.027 0.000 1.006 79 T HN 0.373 nan 8.240 nan 0.000 0.468 80 Y N 2.155 122.335 120.300 -0.199 0.000 2.356 80 Y HA 0.570 5.120 4.550 -0.000 0.000 0.334 80 Y C -0.779 174.880 175.900 -0.401 0.000 0.958 80 Y CA -1.185 56.704 58.100 -0.353 0.000 1.196 80 Y CB 0.358 38.594 38.460 -0.373 0.000 1.137 80 Y HN 0.541 nan 8.280 nan 0.000 0.485 81 I N 5.908 126.112 120.570 -0.610 0.000 2.412 81 I HA 0.290 4.460 4.170 -0.000 0.000 0.296 81 I C -0.353 175.253 176.117 -0.851 0.000 0.987 81 I CA -0.786 60.138 61.300 -0.627 0.000 1.180 81 I CB 1.037 38.669 38.000 -0.613 0.000 1.340 81 I HN 0.515 nan 8.210 nan 0.000 0.455 82 H N 5.427 124.152 119.070 -0.574 0.000 2.499 82 H HA 0.439 4.995 4.556 -0.000 0.000 0.340 82 H C -1.249 173.676 175.328 -0.671 0.000 1.148 82 H CA -0.375 55.414 56.048 -0.433 0.000 1.215 82 H CB 1.869 31.499 29.762 -0.219 0.000 1.529 82 H HN 0.330 nan 8.280 nan 0.000 0.510 83 F N 1.974 121.954 119.950 0.050 0.000 2.434 83 F HA 0.306 4.833 4.527 0.000 0.000 0.355 83 F C 0.315 176.108 175.800 -0.012 0.000 1.115 83 F CA -0.524 57.471 58.000 -0.008 0.000 1.010 83 F CB 1.332 40.314 39.000 -0.030 0.000 1.234 83 F HN 0.363 nan 8.300 nan 0.000 0.439 84 Q N 2.477 122.318 119.800 0.067 0.000 2.587 84 Q HA 0.715 5.054 4.340 -0.000 0.000 0.293 84 Q C -1.420 174.528 176.000 -0.086 0.000 1.083 84 Q CA -1.158 54.644 55.803 -0.001 0.000 0.792 84 Q CB 3.604 32.324 28.738 -0.032 0.000 1.484 84 Q HN 0.670 nan 8.270 nan 0.000 0.446 85 I N 0.020 120.520 120.570 -0.118 0.000 2.569 85 I HA 0.503 4.673 4.170 -0.000 0.000 0.290 85 I C -0.680 175.324 176.117 -0.189 0.000 1.088 85 I CA 0.021 61.168 61.300 -0.254 0.000 1.047 85 I CB 1.518 39.326 38.000 -0.320 0.000 1.237 85 I HN 0.745 nan 8.210 nan 0.000 0.421 86 S N 3.957 119.433 115.700 -0.374 0.000 3.307 86 S HA -0.154 4.316 4.470 -0.000 0.000 0.634 86 S C 0.650 175.406 174.600 0.259 0.000 2.711 86 S CA 1.217 59.448 58.200 0.052 0.000 2.940 86 S CB -1.040 62.458 63.200 0.495 0.000 0.331 86 S HN 2.355 nan 8.310 nan 0.000 1.766 87 G N -1.016 108.082 108.800 0.497 0.000 2.212 87 G HA2 -0.122 3.838 3.960 -0.000 0.000 0.255 87 G HA3 -0.122 3.838 3.960 -0.000 0.000 0.255 87 G C -0.285 174.833 174.900 0.364 0.000 1.062 87 G CA 0.148 45.476 45.100 0.381 0.000 0.815 87 G HN 1.391 nan 8.290 nan 0.000 0.497 88 V N 1.064 121.295 119.914 0.528 0.000 2.409 88 V HA 0.879 4.998 4.120 -0.000 0.000 0.291 88 V C 0.565 176.876 176.094 0.362 0.000 1.020 88 V CA 0.289 62.819 62.300 0.383 0.000 0.848 88 V CB 1.700 33.778 31.823 0.424 0.000 0.990 88 V HN 0.930 nan 8.190 nan 0.000 0.430 89 T N 0.880 115.536 114.554 0.169 0.000 2.778 89 T HA 0.531 4.881 4.350 -0.000 0.000 0.293 89 T C -0.300 174.413 174.700 0.021 0.000 1.144 89 T CA -0.983 61.224 62.100 0.179 0.000 1.010 89 T CB 1.659 70.591 68.868 0.106 0.000 1.325 89 T HN 0.638 nan 8.240 nan 0.000 0.515 90 N N -0.218 118.551 118.700 0.116 0.000 2.285 90 N HA 0.256 4.996 4.740 -0.000 0.000 0.262 90 N C 0.906 176.412 175.510 -0.007 0.000 1.299 90 N CA 0.116 53.189 53.050 0.038 0.000 0.930 90 N CB -0.348 38.233 38.487 0.157 0.000 1.157 90 N HN 0.881 nan 8.380 nan 0.000 0.532 91 T N -4.970 109.579 114.554 -0.008 0.000 3.145 91 T HA 0.183 4.533 4.350 -0.000 0.000 0.255 91 T C -0.091 174.613 174.700 0.007 0.000 1.039 91 T CA -0.427 61.668 62.100 -0.008 0.000 0.928 91 T CB -0.709 68.148 68.868 -0.018 0.000 1.029 91 T HN 0.508 nan 8.240 nan 0.000 0.554 92 E N 2.199 122.410 120.200 0.019 0.000 2.415 92 E HA 0.172 4.522 4.350 -0.000 0.000 0.263 92 E C -0.046 176.562 176.600 0.013 0.000 0.995 92 E CA 0.091 56.502 56.400 0.019 0.000 0.915 92 E CB 0.556 30.272 29.700 0.027 0.000 0.951 92 E HN 0.229 nan 8.360 nan 0.000 0.449 93 K N 2.531 122.938 120.400 0.011 0.000 2.166 93 K HA 0.427 4.747 4.320 -0.000 0.000 0.245 93 K C -0.045 176.561 176.600 0.011 0.000 0.967 93 K CA -0.754 55.539 56.287 0.010 0.000 0.863 93 K CB 1.421 33.925 32.500 0.006 0.000 1.107 93 K HN 0.386 nan 8.250 nan 0.000 0.436 94 L N 2.350 123.580 121.223 0.012 0.000 2.399 94 L HA 0.171 4.510 4.340 -0.000 0.000 0.266 94 L C -1.263 175.612 176.870 0.009 0.000 1.114 94 L CA -1.733 53.114 54.840 0.013 0.000 0.804 94 L CB 0.497 42.566 42.059 0.017 0.000 1.146 94 L HN 0.366 nan 8.230 nan 0.000 0.451 95 P HA -0.098 nan 4.420 nan 0.000 0.215 95 P C -0.181 177.121 177.300 0.003 0.000 1.157 95 P CA 1.167 64.270 63.100 0.006 0.000 0.874 95 P CB 0.138 31.842 31.700 0.007 0.000 0.790 96 T N -5.466 109.090 114.554 0.004 0.000 2.912 96 T HA 0.554 4.904 4.350 -0.000 0.000 0.299 96 T C -3.061 171.640 174.700 0.001 0.000 1.052 96 T CA -2.583 59.517 62.100 0.000 0.000 0.996 96 T CB 1.631 70.499 68.868 0.000 0.000 1.070 96 T HN -0.311 nan 8.240 nan 0.000 0.465 97 P HA 0.423 nan 4.420 nan 0.000 0.269 97 P C -0.515 176.780 177.300 -0.008 0.000 1.215 97 P CA -0.568 62.525 63.100 -0.012 0.000 0.780 97 P CB 0.320 31.996 31.700 -0.040 0.000 0.898 98 I N -2.508 118.064 120.570 0.004 0.000 2.828 98 I HA 0.590 4.760 4.170 -0.000 0.000 0.302 98 I C -0.645 175.475 176.117 0.006 0.000 1.101 98 I CA -1.111 60.199 61.300 0.017 0.000 1.031 98 I CB 2.745 40.771 38.000 0.044 0.000 1.231 98 I HN 0.162 nan 8.210 nan 0.000 0.427 99 E N 4.868 125.082 120.200 0.023 0.000 2.151 99 E HA 0.463 4.813 4.350 -0.000 0.000 0.275 99 E C -1.346 175.345 176.600 0.153 0.000 0.936 99 E CA -0.828 55.592 56.400 0.034 0.000 0.777 99 E CB 1.734 31.466 29.700 0.052 0.000 1.108 99 E HN 0.638 nan 8.360 nan 0.000 0.401 100 L N 5.792 127.173 121.223 0.264 0.000 2.380 100 L HA 0.240 4.579 4.340 -0.000 0.000 0.273 100 L C -1.994 175.093 176.870 0.363 0.000 1.138 100 L CA -1.958 53.080 54.840 0.330 0.000 0.832 100 L CB 0.443 42.742 42.059 0.400 0.000 1.124 100 L HN 0.408 nan 8.230 nan 0.000 0.454 101 P HA 0.066 nan 4.420 nan 0.000 0.264 101 P C -0.786 176.537 177.300 0.039 0.000 1.537 101 P CA -0.117 63.044 63.100 0.102 0.000 1.189 101 P CB 0.129 31.872 31.700 0.072 0.000 1.687 102 L N 3.630 124.815 121.223 -0.065 0.000 2.295 102 L HA 0.431 4.771 4.340 -0.000 0.000 0.285 102 L C -0.196 176.515 176.870 -0.265 0.000 1.035 102 L CA -0.122 54.558 54.840 -0.267 0.000 0.806 102 L CB 0.903 42.506 42.059 -0.759 0.000 1.214 102 L HN 0.053 nan 8.230 nan 0.000 0.426 103 K N 4.696 124.967 120.400 -0.214 0.000 2.502 103 K HA 0.558 4.878 4.320 -0.000 0.000 0.254 103 K C -1.497 174.962 176.600 -0.236 0.000 0.947 103 K CA -0.716 55.457 56.287 -0.190 0.000 0.834 103 K CB 2.158 34.592 32.500 -0.111 0.000 1.112 103 K HN 0.392 nan 8.250 nan 0.000 0.427 104 V N 3.222 122.957 119.914 -0.297 0.000 2.472 104 V HA 0.371 4.491 4.120 -0.000 0.000 0.290 104 V C -0.282 175.630 176.094 -0.304 0.000 1.037 104 V CA -0.721 61.354 62.300 -0.376 0.000 0.908 104 V CB 1.502 32.941 31.823 -0.639 0.000 0.985 104 V HN 0.620 nan 8.190 nan 0.000 0.454 105 K N 3.280 123.513 120.400 -0.279 0.000 2.579 105 K HA 0.588 4.907 4.320 -0.000 0.000 0.250 105 K C -1.472 174.991 176.600 -0.228 0.000 0.952 105 K CA -0.526 55.638 56.287 -0.205 0.000 0.857 105 K CB 2.231 34.648 32.500 -0.137 0.000 1.123 105 K HN 0.467 nan 8.250 nan 0.000 0.433 106 V N 4.857 124.635 119.914 -0.227 0.000 2.350 106 V HA 0.141 4.261 4.120 -0.000 0.000 0.276 106 V C 0.161 176.127 176.094 -0.213 0.000 1.028 106 V CA -0.601 61.506 62.300 -0.322 0.000 0.860 106 V CB 0.687 32.309 31.823 -0.335 0.000 0.990 106 V HN 0.879 nan 8.190 nan 0.000 0.453 107 H N 3.716 122.758 119.070 -0.048 0.000 2.791 107 H HA -0.220 4.336 4.556 -0.000 0.000 0.302 107 H C 1.552 176.866 175.328 -0.025 0.000 1.198 107 H CA 1.267 57.299 56.048 -0.026 0.000 1.145 107 H CB -1.445 28.307 29.762 -0.017 0.000 1.385 107 H HN 1.339 nan 8.280 nan 0.000 0.409 108 G N -0.715 108.114 108.800 0.049 0.000 2.267 108 G HA2 -0.361 3.599 3.960 -0.000 0.000 0.257 108 G HA3 -0.361 3.599 3.960 -0.000 0.000 0.257 108 G C 0.425 175.326 174.900 0.001 0.000 0.998 108 G CA 0.725 45.839 45.100 0.023 0.000 0.620 108 G HN 0.699 nan 8.290 nan 0.000 0.529 109 K N 1.517 121.916 120.400 -0.001 0.000 2.201 109 K HA 0.366 4.686 4.320 -0.000 0.000 0.278 109 K C -0.567 176.000 176.600 -0.054 0.000 1.027 109 K CA -0.688 55.589 56.287 -0.016 0.000 0.909 109 K CB 0.415 32.917 32.500 0.005 0.000 1.062 109 K HN 0.136 nan 8.250 nan 0.000 0.465 110 D N 2.213 122.581 120.400 -0.054 0.000 2.450 110 D HA -0.054 4.586 4.640 -0.000 0.000 0.247 110 D C -0.641 175.612 176.300 -0.079 0.000 1.162 110 D CA 0.665 54.619 54.000 -0.077 0.000 0.879 110 D CB 1.259 42.023 40.800 -0.060 0.000 1.163 110 D HN 0.306 nan 8.370 nan 0.000 0.472 111 S N 3.241 118.868 115.700 -0.121 0.000 2.474 111 S HA 0.349 4.818 4.470 -0.000 0.000 0.321 111 S C -2.326 172.246 174.600 -0.047 0.000 1.080 111 S CA -1.553 56.599 58.200 -0.080 0.000 1.106 111 S CB 1.090 64.207 63.200 -0.137 0.000 0.984 111 S HN 0.222 nan 8.310 nan 0.000 0.464 112 P HA 0.094 nan 4.420 nan 0.000 0.268 112 P C -0.631 176.697 177.300 0.047 0.000 1.208 112 P CA -0.264 62.831 63.100 -0.008 0.000 0.777 112 P CB 0.527 32.210 31.700 -0.028 0.000 0.875 113 L N 2.164 123.370 121.223 -0.029 0.000 2.375 113 L HA 0.368 4.708 4.340 -0.000 0.000 0.271 113 L C 1.041 177.846 176.870 -0.109 0.000 1.107 113 L CA -0.192 54.623 54.840 -0.040 0.000 0.806 113 L CB 0.441 42.437 42.059 -0.105 0.000 1.146 113 L HN 0.330 nan 8.230 nan 0.000 0.447 114 K N 2.520 122.822 120.400 -0.162 0.000 2.507 114 K HA 0.312 4.632 4.320 -0.000 0.000 0.251 114 K C -1.334 175.107 176.600 -0.266 0.000 0.943 114 K CA -0.778 55.256 56.287 -0.423 0.000 0.794 114 K CB 1.731 33.848 32.500 -0.639 0.000 1.188 114 K HN 0.404 nan 8.250 nan 0.000 0.428 115 Y N -0.877 119.470 120.300 0.078 0.000 3.589 115 Y HA -0.282 4.268 4.550 -0.000 0.000 0.218 115 Y C -0.538 175.458 175.900 0.160 0.000 1.234 115 Y CA 0.453 58.603 58.100 0.083 0.000 1.576 115 Y CB -2.021 36.473 38.460 0.057 0.000 1.487 115 Y HN 0.661 nan 8.280 nan 0.000 0.616 116 W N 5.779 127.097 121.300 0.030 0.000 2.485 116 W HA 0.314 4.973 4.660 -0.000 0.000 0.315 116 W C -1.871 174.591 176.519 -0.095 0.000 1.304 116 W CA -1.691 55.647 57.345 -0.012 0.000 1.345 116 W CB 1.031 30.479 29.460 -0.021 0.000 1.368 116 W HN 0.047 nan 8.180 nan 0.000 0.497 117 P HA 0.159 nan 4.420 nan 0.000 0.274 117 P C -1.051 175.595 177.300 -1.091 0.000 1.231 117 P CA 0.158 62.838 63.100 -0.699 0.000 0.790 117 P CB 1.461 32.754 31.700 -0.677 0.000 0.951 118 K N 1.210 121.161 120.400 -0.748 0.000 2.144 118 K HA 0.452 4.772 4.320 -0.000 0.000 0.270 118 K C -0.391 175.747 176.600 -0.769 0.000 1.005 118 K CA -0.323 55.589 56.287 -0.625 0.000 0.932 118 K CB 0.458 32.785 32.500 -0.289 0.000 1.021 118 K HN 0.312 nan 8.250 nan 0.000 0.462 119 F N 0.469 120.308 119.950 -0.184 0.000 2.492 119 F HA 0.170 4.697 4.527 -0.000 0.000 0.327 119 F C 0.922 176.661 175.800 -0.101 0.000 1.079 119 F CA -0.646 57.259 58.000 -0.157 0.000 0.967 119 F CB 1.538 40.431 39.000 -0.179 0.000 1.169 119 F HN 0.550 nan 8.300 nan 0.000 0.472 120 D N 0.148 120.623 120.400 0.126 0.000 2.500 120 D HA 0.110 4.750 4.640 -0.000 0.000 0.218 120 D C -0.095 176.230 176.300 0.041 0.000 1.140 120 D CA 0.313 54.344 54.000 0.051 0.000 0.830 120 D CB 0.397 41.207 40.800 0.016 0.000 1.055 120 D HN 0.343 nan 8.370 nan 0.000 0.512 121 K N 0.712 121.139 120.400 0.045 0.000 2.174 121 K HA 0.171 4.490 4.320 -0.000 0.000 0.275 121 K C 0.977 177.572 176.600 -0.008 0.000 1.015 121 K CA -0.307 55.984 56.287 0.006 0.000 0.933 121 K CB 2.072 34.561 32.500 -0.018 0.000 1.025 121 K HN -0.173 nan 8.250 nan 0.000 0.463 122 K N 1.945 122.343 120.400 -0.004 0.000 2.097 122 K HA -0.161 4.158 4.320 -0.000 0.000 0.205 122 K C 0.172 176.758 176.600 -0.023 0.000 1.050 122 K CA 1.303 57.587 56.287 -0.004 0.000 0.938 122 K CB 0.311 32.816 32.500 0.009 0.000 0.718 122 K HN 0.610 nan 8.250 nan 0.000 0.442 123 Q N 0.190 119.971 119.800 -0.031 0.000 2.372 123 Q HA 0.513 4.853 4.340 -0.000 0.000 0.273 123 Q C -1.353 174.592 176.000 -0.093 0.000 1.078 123 Q CA -0.938 54.832 55.803 -0.055 0.000 0.806 123 Q CB 1.927 30.655 28.738 -0.018 0.000 1.332 123 Q HN 0.035 nan 8.270 nan 0.000 0.435 124 L N 1.617 122.747 121.223 -0.155 0.000 2.401 124 L HA 0.799 5.139 4.340 -0.000 0.000 0.266 124 L C -0.447 176.297 176.870 -0.209 0.000 0.991 124 L CA -1.245 53.469 54.840 -0.208 0.000 0.818 124 L CB 2.265 44.103 42.059 -0.368 0.000 1.321 124 L HN 0.960 nan 8.230 nan 0.000 0.413 125 A N 2.569 125.293 122.820 -0.161 0.000 2.445 125 A HA 0.294 4.614 4.320 -0.000 0.000 0.242 125 A C 1.169 178.613 177.584 -0.234 0.000 1.075 125 A CA -0.074 51.852 52.037 -0.184 0.000 0.777 125 A CB 0.154 19.150 19.000 -0.008 0.000 1.013 125 A HN 0.806 nan 8.150 nan 0.000 0.493 126 I N 1.704 122.136 120.570 -0.230 0.000 2.335 126 I HA -0.289 3.881 4.170 -0.000 0.000 0.251 126 I C 2.597 178.509 176.117 -0.342 0.000 1.129 126 I CA 1.904 63.078 61.300 -0.210 0.000 1.402 126 I CB -0.378 37.609 38.000 -0.022 0.000 1.069 126 I HN 0.859 nan 8.210 nan 0.000 0.424 127 S N -0.082 115.421 115.700 -0.329 0.000 2.382 127 S HA -0.170 4.300 4.470 -0.000 0.000 0.228 127 S C 1.959 176.382 174.600 -0.295 0.000 1.027 127 S CA 1.732 59.621 58.200 -0.518 0.000 0.991 127 S CB -0.951 62.288 63.200 0.065 0.000 0.823 127 S HN 0.381 nan 8.310 nan 0.000 0.469 128 T N 3.177 117.548 114.554 -0.304 0.000 2.674 128 T HA 0.094 4.443 4.350 -0.000 0.000 0.265 128 T C 1.763 175.852 174.700 -1.019 0.000 1.039 128 T CA 1.441 63.104 62.100 -0.728 0.000 1.150 128 T CB -0.615 67.991 68.868 -0.436 0.000 0.864 128 T HN 0.275 nan 8.240 nan 0.000 0.427 129 L N 0.869 121.686 121.223 -0.677 0.000 2.079 129 L HA -0.171 4.169 4.340 -0.000 0.000 0.210 129 L C 2.538 179.015 176.870 -0.654 0.000 1.081 129 L CA 1.617 56.074 54.840 -0.638 0.000 0.752 129 L CB -0.569 41.150 42.059 -0.567 0.000 0.896 129 L HN 0.330 nan 8.230 nan 0.000 0.433 130 D N 0.272 120.315 120.400 -0.595 0.000 2.092 130 D HA -0.280 4.359 4.640 -0.000 0.000 0.193 130 D C 2.019 178.266 176.300 -0.087 0.000 0.994 130 D CA 1.863 55.646 54.000 -0.361 0.000 0.828 130 D CB -0.128 40.555 40.800 -0.195 0.000 0.963 130 D HN 0.364 nan 8.370 nan 0.000 0.450 131 F N 0.131 120.132 119.950 0.085 0.000 2.325 131 F HA 0.157 4.683 4.527 -0.000 0.000 0.299 131 F C 1.936 177.854 175.800 0.197 0.000 1.090 131 F CA 0.538 58.708 58.000 0.282 0.000 1.392 131 F CB -0.636 38.576 39.000 0.353 0.000 1.053 131 F HN -0.126 nan 8.300 nan 0.000 0.521 132 E N 1.668 121.757 120.200 -0.186 0.000 2.051 132 E HA -0.155 4.194 4.350 -0.000 0.000 0.192 132 E C 2.462 179.266 176.600 0.341 0.000 0.991 132 E CA 1.618 58.069 56.400 0.085 0.000 0.799 132 E CB -0.588 29.046 29.700 -0.110 0.000 0.748 132 E HN 0.548 nan 8.360 nan 0.000 0.449 133 I N 0.864 121.516 120.570 0.137 0.000 2.113 133 I HA -0.288 3.882 4.170 -0.000 0.000 0.238 133 I C 2.653 178.798 176.117 0.046 0.000 1.070 133 I CA 1.223 62.548 61.300 0.042 0.000 1.332 133 I CB -0.292 37.506 38.000 -0.336 0.000 1.044 133 I HN 0.020 nan 8.210 nan 0.000 0.402 134 R N -0.391 120.121 120.500 0.021 0.000 2.096 134 R HA -0.230 4.110 4.340 -0.000 0.000 0.235 134 R C 2.336 178.724 176.300 0.146 0.000 1.127 134 R CA 1.693 57.778 56.100 -0.025 0.000 0.968 134 R CB -0.737 29.331 30.300 -0.386 0.000 0.861 134 R HN 0.458 nan 8.270 nan 0.000 0.440 135 H N 0.965 120.178 119.070 0.239 0.000 2.387 135 H HA -0.156 4.400 4.556 -0.000 0.000 0.299 135 H C 2.242 177.696 175.328 0.210 0.000 1.090 135 H CA 2.015 58.227 56.048 0.275 0.000 1.332 135 H CB 0.069 30.029 29.762 0.329 0.000 1.386 135 H HN 0.089 nan 8.280 nan 0.000 0.516 136 Q N 0.421 120.386 119.800 0.275 0.000 2.084 136 Q HA -0.078 4.262 4.340 -0.000 0.000 0.202 136 Q C 2.136 178.200 176.000 0.107 0.000 0.978 136 Q CA 1.817 57.743 55.803 0.204 0.000 0.844 136 Q CB -0.401 28.503 28.738 0.276 0.000 0.898 136 Q HN 0.632 nan 8.270 nan 0.000 0.426 137 L N 0.142 121.417 121.223 0.086 0.000 2.056 137 L HA -0.111 4.228 4.340 -0.000 0.000 0.207 137 L C 2.573 179.431 176.870 -0.020 0.000 1.078 137 L CA 1.681 56.562 54.840 0.068 0.000 0.749 137 L CB -1.047 40.959 42.059 -0.088 0.000 0.901 137 L HN 0.467 nan 8.230 nan 0.000 0.433 138 T N -3.512 111.009 114.554 -0.055 0.000 2.812 138 T HA -0.137 4.213 4.350 -0.000 0.000 0.264 138 T C 1.832 176.489 174.700 -0.072 0.000 1.042 138 T CA 0.631 62.704 62.100 -0.045 0.000 1.140 138 T CB -0.120 68.798 68.868 0.082 0.000 0.870 138 T HN 0.202 nan 8.240 nan 0.000 0.445 139 Q N 0.606 120.313 119.800 -0.156 0.000 2.212 139 Q HA 0.120 4.460 4.340 -0.000 0.000 0.199 139 Q C 2.133 178.063 176.000 -0.117 0.000 0.950 139 Q CA 1.334 57.047 55.803 -0.150 0.000 0.863 139 Q CB -0.561 28.033 28.738 -0.240 0.000 0.944 139 Q HN 0.572 nan 8.270 nan 0.000 0.465 140 T N -0.254 114.183 114.554 -0.195 0.000 3.000 140 T HA 0.072 4.422 4.350 -0.000 0.000 0.248 140 T C 0.871 175.221 174.700 -0.583 0.000 1.034 140 T CA 0.223 62.086 62.100 -0.395 0.000 1.060 140 T CB 0.179 68.714 68.868 -0.555 0.000 0.983 140 T HN 0.311 nan 8.240 nan 0.000 0.482 141 H N 0.069 119.085 119.070 -0.089 0.000 2.581 141 H HA 0.386 4.942 4.556 -0.000 0.000 0.275 141 H C 1.611 176.876 175.328 -0.105 0.000 1.126 141 H CA 0.201 56.184 56.048 -0.109 0.000 1.097 141 H CB 0.322 29.995 29.762 -0.147 0.000 1.626 141 H HN 0.429 nan 8.280 nan 0.000 0.565 142 G N 1.892 110.677 108.800 -0.025 0.000 2.258 142 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.274 142 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.274 142 G C 0.222 175.102 174.900 -0.034 0.000 1.021 142 G CA 0.355 45.446 45.100 -0.016 0.000 0.798 142 G HN 0.353 nan 8.290 nan 0.000 0.507 143 L N -0.622 120.536 121.223 -0.107 0.000 2.490 143 L HA 0.485 4.825 4.340 -0.000 0.000 0.274 143 L C 1.315 178.067 176.870 -0.196 0.000 1.201 143 L CA 0.464 55.136 54.840 -0.280 0.000 0.869 143 L CB -0.245 41.505 42.059 -0.515 0.000 1.123 143 L HN 0.594 nan 8.230 nan 0.000 0.484 144 Y N 2.168 122.516 120.300 0.081 0.000 4.929 144 Y HA -0.300 4.251 4.550 0.000 0.000 0.253 144 Y C 1.599 177.551 175.900 0.087 0.000 0.946 144 Y CA 1.229 59.389 58.100 0.099 0.000 1.905 144 Y CB -1.881 36.664 38.460 0.141 0.000 1.400 144 Y HN 0.672 nan 8.280 nan 0.000 0.531 145 R N 0.614 121.220 120.500 0.177 0.000 2.280 145 R HA 0.300 4.640 4.340 -0.000 0.000 0.195 145 R C 0.403 176.766 176.300 0.105 0.000 0.935 145 R CA 0.925 57.103 56.100 0.129 0.000 1.033 145 R CB 0.458 30.810 30.300 0.088 0.000 0.964 145 R HN 0.357 nan 8.270 nan 0.000 0.489 146 S N -1.502 114.263 115.700 0.109 0.000 2.570 146 S HA 0.112 4.582 4.470 -0.000 0.000 0.270 146 S C 0.564 175.226 174.600 0.104 0.000 1.149 146 S CA -0.725 57.531 58.200 0.093 0.000 0.837 146 S CB 1.677 64.923 63.200 0.077 0.000 1.124 146 S HN 0.053 nan 8.310 nan 0.000 0.465 147 S N 0.072 115.825 115.700 0.089 0.000 2.469 147 S HA -0.158 4.312 4.470 -0.000 0.000 0.238 147 S C 1.085 175.742 174.600 0.095 0.000 0.998 147 S CA 1.262 59.515 58.200 0.089 0.000 0.957 147 S CB -0.769 62.471 63.200 0.066 0.000 0.764 147 S HN 0.888 nan 8.310 nan 0.000 0.514 148 D N 0.799 121.260 120.400 0.101 0.000 2.328 148 D HA 0.032 4.672 4.640 -0.000 0.000 0.226 148 D C 0.127 176.552 176.300 0.208 0.000 1.066 148 D CA 0.053 54.131 54.000 0.130 0.000 0.861 148 D CB -0.042 40.825 40.800 0.111 0.000 0.912 148 D HN 0.376 nan 8.370 nan 0.000 0.521 149 K N 0.406 120.889 120.400 0.139 0.000 2.992 149 K HA 0.149 4.469 4.320 -0.000 0.000 0.178 149 K C -0.145 176.508 176.600 0.087 0.000 1.122 149 K CA -0.081 56.251 56.287 0.076 0.000 0.926 149 K CB 1.218 33.725 32.500 0.012 0.000 1.121 149 K HN 0.050 nan 8.250 nan 0.000 0.610 150 T N -3.436 111.195 114.554 0.128 0.000 3.087 150 T HA 0.252 4.602 4.350 -0.000 0.000 0.283 150 T C 0.679 175.499 174.700 0.199 0.000 0.956 150 T CA -0.282 61.945 62.100 0.211 0.000 0.894 150 T CB 0.990 69.976 68.868 0.197 0.000 1.160 150 T HN 0.303 nan 8.240 nan 0.000 0.532 151 G N -1.099 107.775 108.800 0.123 0.000 2.798 151 G HA2 0.777 4.736 3.960 -0.000 0.000 0.286 151 G HA3 0.777 4.736 3.960 -0.000 0.000 0.286 151 G C -0.179 174.760 174.900 0.065 0.000 1.389 151 G CA -0.390 44.779 45.100 0.114 0.000 0.894 151 G HN 0.964 nan 8.290 nan 0.000 0.488 152 G N -1.519 107.334 108.800 0.089 0.000 2.250 152 G HA2 0.597 4.556 3.960 -0.000 0.000 0.252 152 G HA3 0.597 4.556 3.960 -0.000 0.000 0.252 152 G C -1.037 173.948 174.900 0.141 0.000 1.325 152 G CA 0.550 45.688 45.100 0.064 0.000 1.091 152 G HN 2.381 nan 8.290 nan 0.000 0.476 153 Y N -2.444 117.850 120.300 -0.010 0.000 2.774 153 Y HA 0.674 5.223 4.550 -0.000 0.000 0.346 153 Y C -1.481 174.444 175.900 0.041 0.000 1.222 153 Y CA -1.736 56.333 58.100 -0.052 0.000 1.088 153 Y CB 0.446 38.844 38.460 -0.103 0.000 1.354 153 Y HN 1.506 nan 8.280 nan 0.000 0.455 154 W N 1.960 123.310 121.300 0.083 0.000 2.819 154 W HA 0.793 5.453 4.660 -0.000 0.000 0.337 154 W C -1.976 174.689 176.519 0.244 0.000 1.077 154 W CA -1.177 56.178 57.345 0.017 0.000 1.226 154 W CB 2.204 31.656 29.460 -0.013 0.000 1.419 154 W HN 0.877 nan 8.180 nan 0.000 0.502 155 K N 3.925 124.681 120.400 0.594 0.000 2.471 155 K HA 0.531 4.851 4.320 -0.000 0.000 0.252 155 K C -1.597 175.280 176.600 0.461 0.000 0.938 155 K CA -0.680 55.886 56.287 0.465 0.000 0.796 155 K CB 2.055 34.758 32.500 0.339 0.000 1.161 155 K HN 0.686 nan 8.250 nan 0.000 0.425 156 I N 3.173 124.048 120.570 0.509 0.000 2.354 156 I HA 0.214 4.384 4.170 -0.000 0.000 0.292 156 I C -0.348 175.937 176.117 0.280 0.000 0.989 156 I CA -0.664 60.864 61.300 0.380 0.000 1.188 156 I CB 2.127 40.386 38.000 0.431 0.000 1.342 156 I HN 0.532 nan 8.210 nan 0.000 0.457 157 T N 6.896 121.562 114.554 0.186 0.000 2.770 157 T HA 0.451 4.801 4.350 -0.000 0.000 0.283 157 T C 0.128 174.896 174.700 0.114 0.000 0.988 157 T CA -0.672 61.500 62.100 0.120 0.000 0.957 157 T CB 0.980 69.897 68.868 0.082 0.000 0.930 157 T HN 0.263 nan 8.240 nan 0.000 0.443 158 M N 2.806 122.467 119.600 0.101 0.000 2.247 158 M HA 0.293 4.773 4.480 -0.000 0.000 0.326 158 M C 1.527 177.861 176.300 0.058 0.000 1.134 158 M CA -0.792 54.566 55.300 0.096 0.000 1.136 158 M CB 0.168 32.831 32.600 0.106 0.000 1.454 158 M HN 0.392 nan 8.290 nan 0.000 0.467 159 N N 1.769 120.502 118.700 0.054 0.000 2.192 159 N HA -0.179 4.561 4.740 -0.000 0.000 0.188 159 N C 0.742 176.268 175.510 0.027 0.000 1.013 159 N CA 1.446 54.519 53.050 0.038 0.000 0.863 159 N CB -0.232 38.276 38.487 0.036 0.000 0.990 159 N HN 0.622 nan 8.380 nan 0.000 0.430 160 D N -1.629 118.786 120.400 0.024 0.000 2.328 160 D HA 0.125 4.765 4.640 -0.000 0.000 0.221 160 D C 1.222 177.521 176.300 -0.001 0.000 1.072 160 D CA 0.650 54.657 54.000 0.011 0.000 0.850 160 D CB -0.167 40.639 40.800 0.011 0.000 0.922 160 D HN 0.249 nan 8.370 nan 0.000 0.516 161 G N 0.465 109.265 108.800 -0.001 0.000 2.258 161 G HA2 -0.292 3.667 3.960 -0.000 0.000 0.233 161 G HA3 -0.292 3.667 3.960 -0.000 0.000 0.233 161 G C 0.426 175.300 174.900 -0.042 0.000 1.006 161 G CA 0.273 45.364 45.100 -0.015 0.000 0.620 161 G HN 0.775 nan 8.290 nan 0.000 0.511 162 S N 0.893 116.555 115.700 -0.062 0.000 2.562 162 S HA 0.574 5.044 4.470 -0.000 0.000 0.281 162 S C 0.287 174.777 174.600 -0.182 0.000 1.333 162 S CA 0.867 58.980 58.200 -0.145 0.000 1.052 162 S CB 1.573 64.667 63.200 -0.176 0.000 0.884 162 S HN 1.667 nan 8.310 nan 0.000 0.506 163 T N -0.234 114.163 114.554 -0.262 0.000 2.924 163 T HA 0.694 5.044 4.350 -0.000 0.000 0.291 163 T C -1.357 173.119 174.700 -0.373 0.000 1.045 163 T CA -0.732 61.252 62.100 -0.194 0.000 1.015 163 T CB 0.727 69.551 68.868 -0.073 0.000 1.103 163 T HN 0.624 nan 8.240 nan 0.000 0.496 164 Y N 0.437 120.792 120.300 0.092 0.000 2.512 164 Y HA 0.642 5.191 4.550 -0.000 0.000 0.348 164 Y C -0.018 175.893 175.900 0.018 0.000 0.990 164 Y CA -0.786 57.372 58.100 0.098 0.000 1.033 164 Y CB 2.468 41.081 38.460 0.256 0.000 1.259 164 Y HN 1.001 nan 8.280 nan 0.000 0.461 165 Q N 0.340 120.073 119.800 -0.112 0.000 2.472 165 Q HA 0.786 5.126 4.340 -0.000 0.000 0.281 165 Q C -1.908 173.622 176.000 -0.785 0.000 0.997 165 Q CA -0.951 54.535 55.803 -0.528 0.000 0.828 165 Q CB 2.398 30.997 28.738 -0.232 0.000 1.443 165 Q HN 0.497 nan 8.270 nan 0.000 0.390 166 S N 0.565 115.530 115.700 -1.225 0.000 2.536 166 S HA 0.340 4.810 4.470 -0.000 0.000 0.287 166 S C -1.798 172.554 174.600 -0.412 0.000 1.101 166 S CA -0.586 57.157 58.200 -0.760 0.000 0.950 166 S CB 1.627 64.422 63.200 -0.674 0.000 1.056 166 S HN 0.721 nan 8.310 nan 0.000 0.481 167 D N 2.947 123.251 120.400 -0.159 0.000 2.325 167 D HA 0.191 4.831 4.640 -0.000 0.000 0.251 167 D C 1.107 177.447 176.300 0.067 0.000 1.196 167 D CA -0.174 53.816 54.000 -0.017 0.000 0.866 167 D CB 0.507 41.298 40.800 -0.015 0.000 1.101 167 D HN 0.488 nan 8.370 nan 0.000 0.476 168 L N 2.758 124.048 121.223 0.111 0.000 2.642 168 L HA -0.103 4.236 4.340 -0.000 0.000 0.236 168 L C 1.885 178.925 176.870 0.284 0.000 1.169 168 L CA 0.757 55.712 54.840 0.191 0.000 0.851 168 L CB -0.435 41.694 42.059 0.116 0.000 0.968 168 L HN 0.413 nan 8.230 nan 0.000 0.453 169 S N -2.111 113.706 115.700 0.196 0.000 2.548 169 S HA 0.127 4.597 4.470 -0.000 0.000 0.215 169 S C 0.662 175.339 174.600 0.128 0.000 0.976 169 S CA -0.320 57.990 58.200 0.185 0.000 0.908 169 S CB 0.254 63.530 63.200 0.127 0.000 0.781 169 S HN 0.293 nan 8.310 nan 0.000 0.519 170 K N 0.761 121.236 120.400 0.125 0.000 2.350 170 K HA 0.464 4.783 4.320 -0.000 0.000 0.241 170 K C -0.911 175.780 176.600 0.151 0.000 0.994 170 K CA -0.914 55.427 56.287 0.090 0.000 0.839 170 K CB 1.668 34.194 32.500 0.044 0.000 1.244 170 K HN -0.017 nan 8.250 nan 0.000 0.443 171 K N 1.162 121.632 120.400 0.117 0.000 2.258 171 K HA 0.113 4.433 4.320 -0.000 0.000 0.264 171 K C -0.585 176.127 176.600 0.187 0.000 1.007 171 K CA -0.359 56.034 56.287 0.177 0.000 0.941 171 K CB 0.374 32.884 32.500 0.016 0.000 0.966 171 K HN 0.416 nan 8.250 nan 0.000 0.480 172 F N 2.706 122.737 119.950 0.135 0.000 2.608 172 F HA -0.043 4.484 4.527 -0.000 0.000 0.380 172 F C 0.120 175.848 175.800 -0.119 0.000 1.083 172 F CA 0.398 58.403 58.000 0.008 0.000 1.266 172 F CB 0.460 39.434 39.000 -0.042 0.000 1.076 172 F HN 0.535 nan 8.300 nan 0.000 0.574 173 E N 6.329 126.070 120.200 -0.765 0.000 1.814 173 E HA -0.038 4.312 4.350 -0.000 0.000 0.264 173 E C 0.022 176.378 176.600 -0.407 0.000 1.179 173 E CA 0.060 56.190 56.400 -0.451 0.000 0.972 173 E CB 0.091 29.584 29.700 -0.344 0.000 1.077 173 E HN 0.739 nan 8.360 nan 0.000 0.417 174 Y N 1.703 122.051 120.300 0.079 0.000 2.242 174 Y HA -0.207 4.343 4.550 -0.000 0.000 0.291 174 Y C 1.914 177.940 175.900 0.211 0.000 1.137 174 Y CA 1.020 59.298 58.100 0.297 0.000 1.181 174 Y CB -0.125 38.513 38.460 0.297 0.000 0.989 174 Y HN 0.528 nan 8.280 nan 0.000 0.527 175 N N -0.602 118.258 118.700 0.266 0.000 2.334 175 N HA -0.148 4.591 4.740 -0.000 0.000 0.187 175 N C 0.876 176.521 175.510 0.226 0.000 1.016 175 N CA 1.645 54.815 53.050 0.199 0.000 0.879 175 N CB -0.148 38.414 38.487 0.125 0.000 0.965 175 N HN 0.409 nan 8.380 nan 0.000 0.438 176 T N -2.951 111.730 114.554 0.212 0.000 3.288 176 T HA 0.163 4.512 4.350 -0.000 0.000 0.293 176 T C -0.081 174.785 174.700 0.276 0.000 1.008 176 T CA -0.504 61.781 62.100 0.309 0.000 0.929 176 T CB 0.412 69.365 68.868 0.143 0.000 1.152 176 T HN 0.037 nan 8.240 nan 0.000 0.517 177 E N 2.253 122.651 120.200 0.329 0.000 2.414 177 E HA 0.128 4.478 4.350 -0.000 0.000 0.263 177 E C -0.179 176.654 176.600 0.388 0.000 1.000 177 E CA -0.255 56.375 56.400 0.383 0.000 0.914 177 E CB 0.512 30.578 29.700 0.611 0.000 0.948 177 E HN 0.110 nan 8.360 nan 0.000 0.444 178 K N 4.062 124.611 120.400 0.249 0.000 2.098 178 K HA 0.380 4.700 4.320 -0.000 0.000 0.244 178 K C -2.338 174.277 176.600 0.025 0.000 1.014 178 K CA -2.277 54.123 56.287 0.189 0.000 0.917 178 K CB 0.034 32.651 32.500 0.194 0.000 1.072 178 K HN 0.401 nan 8.250 nan 0.000 0.477 179 P HA 0.138 nan 4.420 nan 0.000 0.270 179 P C -2.354 174.785 177.300 -0.268 0.000 1.223 179 P CA -0.901 62.098 63.100 -0.168 0.000 0.785 179 P CB -0.290 31.422 31.700 0.019 0.000 0.923 180 P HA 0.046 nan 4.420 nan 0.000 0.267 180 P C -0.463 176.746 177.300 -0.151 0.000 1.201 180 P CA 0.491 63.444 63.100 -0.244 0.000 0.775 180 P CB 0.121 31.735 31.700 -0.144 0.000 0.854 181 I N -1.441 119.030 120.570 -0.164 0.000 2.648 181 I HA 0.488 4.658 4.170 -0.000 0.000 0.304 181 I C -0.241 175.835 176.117 -0.069 0.000 1.009 181 I CA -1.079 60.160 61.300 -0.101 0.000 1.114 181 I CB 1.722 39.637 38.000 -0.142 0.000 1.293 181 I HN 0.036 nan 8.210 nan 0.000 0.449 182 N N 4.855 123.542 118.700 -0.021 0.000 2.399 182 N HA 0.181 4.921 4.740 -0.000 0.000 0.259 182 N C 1.286 176.786 175.510 -0.016 0.000 1.160 182 N CA -0.070 52.972 53.050 -0.013 0.000 0.946 182 N CB 1.413 39.907 38.487 0.010 0.000 1.156 182 N HN 0.800 nan 8.380 nan 0.000 0.489 183 I N -0.252 120.293 120.570 -0.042 0.000 2.530 183 I HA -0.197 3.973 4.170 -0.000 0.000 0.257 183 I C 1.395 177.517 176.117 0.007 0.000 1.179 183 I CA 1.334 62.612 61.300 -0.038 0.000 1.440 183 I CB -0.120 37.831 38.000 -0.082 0.000 1.087 183 I HN 0.252 nan 8.210 nan 0.000 0.440 184 D N 1.278 121.686 120.400 0.013 0.000 2.363 184 D HA -0.173 4.467 4.640 -0.000 0.000 0.226 184 D C 1.219 177.537 176.300 0.032 0.000 1.020 184 D CA 0.648 54.664 54.000 0.026 0.000 0.892 184 D CB -0.252 40.562 40.800 0.023 0.000 0.900 184 D HN 0.632 nan 8.370 nan 0.000 0.531 185 E N -0.134 120.086 120.200 0.034 0.000 2.501 185 E HA 0.254 4.604 4.350 -0.000 0.000 0.200 185 E C 0.106 176.741 176.600 0.058 0.000 1.016 185 E CA -0.279 56.147 56.400 0.043 0.000 0.921 185 E CB 0.768 30.495 29.700 0.045 0.000 1.034 185 E HN 0.345 nan 8.360 nan 0.000 0.468 186 I N 1.483 122.088 120.570 0.058 0.000 2.371 186 I HA 0.071 4.241 4.170 -0.000 0.000 0.290 186 I C 1.329 177.489 176.117 0.071 0.000 1.028 186 I CA -0.014 61.331 61.300 0.075 0.000 1.345 186 I CB 1.304 39.346 38.000 0.070 0.000 1.407 186 I HN -0.048 nan 8.210 nan 0.000 0.501 187 K N 3.610 124.055 120.400 0.075 0.000 2.063 187 K HA 0.065 4.385 4.320 -0.000 0.000 0.204 187 K C 0.282 176.922 176.600 0.066 0.000 1.039 187 K CA 1.100 57.425 56.287 0.062 0.000 0.957 187 K CB 0.399 32.932 32.500 0.055 0.000 0.764 187 K HN 0.847 nan 8.250 nan 0.000 0.447 188 T N -1.626 112.975 114.554 0.079 0.000 2.853 188 T HA 0.536 4.886 4.350 -0.000 0.000 0.311 188 T C -0.646 174.114 174.700 0.099 0.000 1.307 188 T CA -0.936 61.210 62.100 0.076 0.000 1.019 188 T CB 1.696 70.600 68.868 0.060 0.000 1.264 188 T HN 0.017 nan 8.240 nan 0.000 0.497 189 I N 1.218 121.836 120.570 0.081 0.000 2.468 189 I HA 0.435 4.605 4.170 -0.000 0.000 0.285 189 I C -0.576 175.566 176.117 0.041 0.000 1.039 189 I CA -0.706 60.648 61.300 0.090 0.000 1.074 189 I CB 2.072 40.106 38.000 0.057 0.000 1.228 189 I HN 0.675 nan 8.210 nan 0.000 0.436 190 E N 4.870 125.125 120.200 0.092 0.000 2.212 190 E HA 0.810 5.160 4.350 -0.000 0.000 0.268 190 E C -0.926 175.659 176.600 -0.025 0.000 0.902 190 E CA -0.876 55.536 56.400 0.019 0.000 0.779 190 E CB 2.815 32.556 29.700 0.068 0.000 1.172 190 E HN 0.664 nan 8.360 nan 0.000 0.409 191 A N 2.955 125.669 122.820 -0.176 0.000 2.422 191 A HA 0.542 4.862 4.320 -0.000 0.000 0.302 191 A C -0.992 176.355 177.584 -0.396 0.000 1.041 191 A CA -0.642 51.232 52.037 -0.271 0.000 0.708 191 A CB 1.283 20.166 19.000 -0.195 0.000 1.257 191 A HN 0.623 nan 8.150 nan 0.000 0.414 192 E N 1.523 121.383 120.200 -0.566 0.000 2.256 192 E HA 0.511 4.861 4.350 -0.000 0.000 0.268 192 E C -1.377 175.037 176.600 -0.310 0.000 0.877 192 E CA -0.429 55.716 56.400 -0.425 0.000 0.757 192 E CB 2.368 31.820 29.700 -0.414 0.000 1.183 192 E HN 0.622 nan 8.360 nan 0.000 0.418 193 I N 2.795 123.220 120.570 -0.241 0.000 2.354 193 I HA 0.283 4.453 4.170 -0.000 0.000 0.292 193 I C 0.061 176.111 176.117 -0.113 0.000 0.989 193 I CA -0.367 60.817 61.300 -0.194 0.000 1.188 193 I CB 1.212 39.052 38.000 -0.267 0.000 1.342 193 I HN 0.423 nan 8.210 nan 0.000 0.457 194 N N 0.000 118.707 118.700 0.011 0.000 1.763 194 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 194 N CA 0.000 53.135 53.050 0.142 0.000 0.885 194 N CB 0.000 38.554 38.487 0.112 0.000 1.341 194 N HN 0.000 nan 8.380 nan 0.000 0.667