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 1ts2_1_A DATA FIRST_RESID 1 DATA SEQUENCE STNDNIKDLL DWYSSGSDTF TNSEVLDNSL GSMRIKNTDG SISLIIFPSP DATA SEQUENCE YYSPAFTKGE KVDLNTKRTK KSQHTSEGTY IHFQISGVTN TEKLPTPIEL DATA SEQUENCE PLKVKVHGKD SPLKYWPKFD KKQLAISALD FEIRHQLTQI 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 0.000 174.630 174.600 0.049 0.000 1.055 1 S CA 0.000 58.225 58.200 0.042 0.000 1.107 1 S CB 0.000 63.220 63.200 0.034 0.000 0.593 2 T N 0.983 115.570 114.554 0.055 0.000 2.926 2 T HA 0.731 5.081 4.350 0.001 0.000 0.289 2 T C -0.099 174.633 174.700 0.054 0.000 1.054 2 T CA -0.862 61.276 62.100 0.064 0.000 1.015 2 T CB 0.996 69.916 68.868 0.087 0.000 1.167 2 T HN 0.837 nan 8.240 nan 0.000 0.526 3 N N -0.210 118.521 118.700 0.053 0.000 2.447 3 N HA 0.305 5.046 4.740 0.001 0.000 0.271 3 N C 0.110 175.642 175.510 0.036 0.000 1.226 3 N CA -0.633 52.441 53.050 0.040 0.000 0.980 3 N CB 0.292 38.801 38.487 0.036 0.000 1.206 3 N HN 0.478 nan 8.380 nan 0.000 0.558 4 D N -0.900 119.516 120.400 0.027 0.000 2.182 4 D HA -0.173 4.468 4.640 0.001 0.000 0.201 4 D C 1.225 177.533 176.300 0.013 0.000 0.986 4 D CA 1.104 55.117 54.000 0.022 0.000 0.847 4 D CB -0.389 40.421 40.800 0.017 0.000 0.942 4 D HN 0.712 nan 8.370 nan 0.000 0.467 5 N N 0.165 118.871 118.700 0.009 0.000 2.084 5 N HA -0.120 4.621 4.740 0.001 0.000 0.190 5 N C 1.546 177.039 175.510 -0.029 0.000 1.030 5 N CA 0.827 53.874 53.050 -0.005 0.000 0.849 5 N CB -0.079 38.410 38.487 0.003 0.000 1.012 5 N HN -0.013 nan 8.380 nan 0.000 0.423 6 I N 0.830 121.396 120.570 -0.008 0.000 2.454 6 I HA -0.178 3.993 4.170 0.001 0.000 0.254 6 I C 1.894 177.985 176.117 -0.044 0.000 1.156 6 I CA 1.138 62.421 61.300 -0.029 0.000 1.433 6 I CB -0.825 37.231 38.000 0.094 0.000 1.082 6 I HN 0.295 nan 8.210 nan 0.000 0.432 7 K N 0.389 120.794 120.400 0.009 0.000 2.062 7 K HA -0.138 4.183 4.320 0.001 0.000 0.205 7 K C 1.695 178.314 176.600 0.032 0.000 1.051 7 K CA 1.058 57.368 56.287 0.037 0.000 0.941 7 K CB -0.028 32.500 32.500 0.046 0.000 0.719 7 K HN 0.228 nan 8.250 nan 0.000 0.440 8 D N 1.275 121.682 120.400 0.011 0.000 2.097 8 D HA -0.145 4.496 4.640 0.001 0.000 0.195 8 D C 1.954 178.284 176.300 0.049 0.000 0.989 8 D CA 1.071 55.089 54.000 0.031 0.000 0.827 8 D CB -0.157 40.641 40.800 -0.004 0.000 0.966 8 D HN 0.120 nan 8.370 nan 0.000 0.456 9 L N 0.227 121.408 121.223 -0.069 0.000 2.083 9 L HA -0.155 4.186 4.340 0.001 0.000 0.209 9 L C 2.446 179.312 176.870 -0.007 0.000 1.083 9 L CA 0.398 55.163 54.840 -0.126 0.000 0.752 9 L CB -0.348 41.311 42.059 -0.666 0.000 0.899 9 L HN 0.081 nan 8.230 nan 0.000 0.433 10 L N -0.061 121.146 121.223 -0.027 0.000 2.056 10 L HA -0.186 4.154 4.340 0.001 0.000 0.207 10 L C 1.951 178.975 176.870 0.256 0.000 1.078 10 L CA 1.884 56.868 54.840 0.240 0.000 0.749 10 L CB -0.613 41.580 42.059 0.224 0.000 0.901 10 L HN 0.120 nan 8.230 nan 0.000 0.433 11 D N -1.174 119.344 120.400 0.197 0.000 2.117 11 D HA -0.251 4.390 4.640 0.001 0.000 0.197 11 D C 1.815 178.258 176.300 0.238 0.000 0.987 11 D CA 1.309 55.426 54.000 0.194 0.000 0.829 11 D CB -0.364 40.532 40.800 0.160 0.000 0.961 11 D HN 0.556 nan 8.370 nan 0.000 0.460 12 W N 0.295 121.625 121.300 0.049 0.000 2.354 12 W HA -0.244 4.417 4.660 0.001 0.000 0.315 12 W C 1.347 177.885 176.519 0.032 0.000 1.206 12 W CA 1.035 58.359 57.345 -0.035 0.000 1.290 12 W CB -0.458 28.883 29.460 -0.199 0.000 1.152 12 W HN 0.050 nan 8.180 nan 0.000 0.489 13 Y N 1.091 121.658 120.300 0.445 0.000 2.544 13 Y HA -0.122 4.429 4.550 0.001 0.000 0.286 13 Y C 2.865 179.000 175.900 0.391 0.000 1.141 13 Y CA 1.495 59.838 58.100 0.405 0.000 1.299 13 Y CB -0.662 38.057 38.460 0.432 0.000 1.030 13 Y HN -0.060 nan 8.280 nan 0.000 0.543 14 S N -1.161 114.799 115.700 0.433 0.000 2.478 14 S HA -0.003 4.468 4.470 0.001 0.000 0.222 14 S C 1.225 176.041 174.600 0.359 0.000 1.008 14 S CA 0.131 58.547 58.200 0.360 0.000 0.928 14 S CB -0.663 62.683 63.200 0.244 0.000 0.781 14 S HN 0.265 nan 8.310 nan 0.000 0.518 15 S N 0.859 116.705 115.700 0.242 0.000 2.633 15 S HA 0.680 5.151 4.470 0.001 0.000 0.257 15 S C 0.797 175.474 174.600 0.129 0.000 1.265 15 S CA -0.338 57.935 58.200 0.122 0.000 0.980 15 S CB 0.035 63.228 63.200 -0.011 0.000 1.017 15 S HN 0.582 nan 8.310 nan 0.000 0.577 16 G N -0.138 108.631 108.800 -0.053 0.000 2.606 16 G HA2 0.593 4.554 3.960 0.001 0.000 0.262 16 G HA3 0.593 4.554 3.960 0.001 0.000 0.262 16 G C -0.495 174.038 174.900 -0.611 0.000 1.394 16 G CA -0.395 44.593 45.100 -0.187 0.000 1.044 16 G HN 1.180 nan 8.290 nan 0.000 0.553 17 S N -0.943 114.343 115.700 -0.691 0.000 2.638 17 S HA 0.618 5.088 4.470 0.001 0.000 0.302 17 S C -1.600 172.751 174.600 -0.414 0.000 1.096 17 S CA -0.881 56.862 58.200 -0.761 0.000 0.953 17 S CB 2.277 64.905 63.200 -0.953 0.000 1.107 17 S HN 0.352 nan 8.310 nan 0.000 0.503 18 D N 1.331 121.535 120.400 -0.328 0.000 2.177 18 D HA 0.597 5.237 4.640 0.001 0.000 0.247 18 D C -0.783 175.344 176.300 -0.290 0.000 1.063 18 D CA 0.094 53.927 54.000 -0.278 0.000 0.867 18 D CB 1.616 42.351 40.800 -0.107 0.000 1.168 18 D HN 0.534 nan 8.370 nan 0.000 0.445 19 T N 2.110 116.366 114.554 -0.497 0.000 2.840 19 T HA 0.541 4.892 4.350 0.001 0.000 0.287 19 T C -0.855 173.437 174.700 -0.680 0.000 0.991 19 T CA -0.488 61.373 62.100 -0.399 0.000 0.964 19 T CB 0.329 69.029 68.868 -0.279 0.000 0.954 19 T HN 0.088 nan 8.240 nan 0.000 0.438 20 F N 1.908 121.794 119.950 -0.107 0.000 2.561 20 F HA 0.543 5.071 4.527 0.001 0.000 0.313 20 F C 0.564 176.318 175.800 -0.077 0.000 1.126 20 F CA -0.859 57.081 58.000 -0.099 0.000 0.918 20 F CB 2.228 41.154 39.000 -0.123 0.000 1.199 20 F HN 0.500 nan 8.300 nan 0.000 0.444 21 T N -0.864 113.747 114.554 0.095 0.000 2.885 21 T HA 0.439 4.790 4.350 0.001 0.000 0.285 21 T C -0.042 174.676 174.700 0.030 0.000 1.019 21 T CA -0.800 61.322 62.100 0.037 0.000 1.010 21 T CB 1.527 70.397 68.868 0.003 0.000 1.022 21 T HN 0.646 nan 8.240 nan 0.000 0.466 22 N N 0.701 119.400 118.700 -0.002 0.000 2.754 22 N HA -0.171 4.569 4.740 0.001 0.000 0.248 22 N C -0.281 175.215 175.510 -0.023 0.000 1.093 22 N CA 0.808 53.847 53.050 -0.017 0.000 0.699 22 N CB -1.403 37.079 38.487 -0.008 0.000 1.016 22 N HN 0.723 nan 8.380 nan 0.000 0.552 23 S N 0.083 115.762 115.700 -0.035 0.000 2.624 23 S HA 0.244 4.715 4.470 0.001 0.000 0.263 23 S C 0.210 174.766 174.600 -0.074 0.000 1.287 23 S CA -0.501 57.665 58.200 -0.057 0.000 0.990 23 S CB 1.588 64.741 63.200 -0.079 0.000 0.950 23 S HN 0.326 nan 8.310 nan 0.000 0.561 24 E N 0.791 120.948 120.200 -0.070 0.000 2.199 24 E HA 0.407 4.758 4.350 0.001 0.000 0.269 24 E C -1.410 175.156 176.600 -0.058 0.000 0.899 24 E CA -0.680 55.684 56.400 -0.060 0.000 0.772 24 E CB 1.203 30.879 29.700 -0.040 0.000 1.155 24 E HN 0.332 nan 8.360 nan 0.000 0.408 25 V N 6.318 126.203 119.914 -0.048 0.000 2.508 25 V HA 0.042 4.163 4.120 0.001 0.000 0.281 25 V C 1.170 177.258 176.094 -0.010 0.000 1.041 25 V CA 0.253 62.539 62.300 -0.024 0.000 1.016 25 V CB 0.904 32.732 31.823 0.008 0.000 0.984 25 V HN 0.801 nan 8.190 nan 0.000 0.478 26 L N 2.369 123.586 121.223 -0.011 0.000 2.388 26 L HA 0.390 4.731 4.340 0.001 0.000 0.209 26 L C 0.482 177.353 176.870 0.002 0.000 1.061 26 L CA 0.630 55.465 54.840 -0.008 0.000 0.834 26 L CB 0.315 42.363 42.059 -0.018 0.000 1.029 26 L HN 0.718 nan 8.230 nan 0.000 0.473 27 D N -1.252 119.153 120.400 0.009 0.000 2.655 27 D HA 0.277 4.918 4.640 0.001 0.000 0.229 27 D C -1.456 174.860 176.300 0.027 0.000 1.229 27 D CA -0.473 53.536 54.000 0.015 0.000 0.807 27 D CB 1.532 42.338 40.800 0.010 0.000 1.514 27 D HN -0.186 nan 8.370 nan 0.000 0.444 28 N N 1.373 120.088 118.700 0.025 0.000 2.571 28 N HA 0.374 5.115 4.740 0.001 0.000 0.286 28 N C -1.597 173.923 175.510 0.017 0.000 1.138 28 N CA -0.376 52.690 53.050 0.027 0.000 0.859 28 N CB 1.287 39.788 38.487 0.025 0.000 1.414 28 N HN 0.381 nan 8.380 nan 0.000 0.529 29 S N 1.738 117.453 115.700 0.025 0.000 2.786 29 S HA 0.582 5.052 4.470 0.001 0.000 0.307 29 S C -0.211 174.401 174.600 0.020 0.000 1.121 29 S CA -0.881 57.330 58.200 0.018 0.000 0.975 29 S CB 1.017 64.230 63.200 0.022 0.000 1.220 29 S HN 0.397 nan 8.310 nan 0.000 0.550 30 L N 1.708 122.940 121.223 0.015 0.000 2.477 30 L HA 0.496 4.836 4.340 0.001 0.000 0.272 30 L C 1.224 178.117 176.870 0.038 0.000 1.157 30 L CA 1.894 56.742 54.840 0.014 0.000 0.889 30 L CB -0.559 41.503 42.059 0.006 0.000 1.158 30 L HN 1.227 nan 8.230 nan 0.000 0.473 31 G N 2.597 111.433 108.800 0.060 0.000 2.148 31 G HA2 -0.220 3.741 3.960 0.001 0.000 0.254 31 G HA3 -0.220 3.741 3.960 0.001 0.000 0.254 31 G C 0.140 175.138 174.900 0.163 0.000 0.981 31 G CA 0.480 45.643 45.100 0.105 0.000 0.670 31 G HN 1.415 nan 8.290 nan 0.000 0.528 32 S N -1.746 114.070 115.700 0.193 0.000 2.636 32 S HA 0.844 5.314 4.470 0.001 0.000 0.268 32 S C -0.985 173.749 174.600 0.224 0.000 1.159 32 S CA -0.495 57.846 58.200 0.235 0.000 0.815 32 S CB 2.044 65.310 63.200 0.109 0.000 1.130 32 S HN 0.788 nan 8.310 nan 0.000 0.471 33 M N 0.982 120.717 119.600 0.225 0.000 2.413 33 M HA 0.485 4.966 4.480 0.001 0.000 0.287 33 M C -1.135 175.218 176.300 0.088 0.000 1.186 33 M CA -0.386 55.006 55.300 0.153 0.000 0.927 33 M CB 2.985 35.708 32.600 0.205 0.000 1.715 33 M HN 0.847 nan 8.290 nan 0.000 0.478 34 R N 3.009 123.532 120.500 0.039 0.000 2.360 34 R HA 0.794 5.135 4.340 0.001 0.000 0.318 34 R C -1.950 174.339 176.300 -0.018 0.000 0.950 34 R CA -0.271 55.827 56.100 -0.003 0.000 0.837 34 R CB 0.985 31.279 30.300 -0.009 0.000 1.165 34 R HN 0.757 nan 8.270 nan 0.000 0.458 35 I N 3.226 123.767 120.570 -0.048 0.000 2.646 35 I HA 0.341 4.512 4.170 0.001 0.000 0.299 35 I C -0.570 175.487 176.117 -0.100 0.000 1.036 35 I CA -0.963 60.295 61.300 -0.069 0.000 1.074 35 I CB 2.376 40.331 38.000 -0.075 0.000 1.258 35 I HN 0.483 nan 8.210 nan 0.000 0.430 36 K N 5.091 125.436 120.400 -0.092 0.000 2.265 36 K HA 0.386 4.707 4.320 0.001 0.000 0.267 36 K C -0.840 175.691 176.600 -0.115 0.000 0.994 36 K CA -0.614 55.616 56.287 -0.095 0.000 0.860 36 K CB 0.788 33.251 32.500 -0.062 0.000 1.099 36 K HN 0.504 nan 8.250 nan 0.000 0.448 37 N N 1.535 120.138 118.700 -0.162 0.000 2.493 37 N HA 0.011 4.752 4.740 0.001 0.000 0.275 37 N C 1.037 176.509 175.510 -0.063 0.000 1.186 37 N CA -0.027 52.921 53.050 -0.170 0.000 0.978 37 N CB 1.552 39.792 38.487 -0.413 0.000 1.184 37 N HN 0.713 nan 8.380 nan 0.000 0.487 38 T N -2.409 112.142 114.554 -0.005 0.000 2.849 38 T HA -0.208 4.143 4.350 0.001 0.000 0.270 38 T C 0.882 175.591 174.700 0.016 0.000 1.066 38 T CA 1.331 63.437 62.100 0.010 0.000 1.130 38 T CB -0.248 68.635 68.868 0.025 0.000 0.864 38 T HN 0.608 nan 8.240 nan 0.000 0.481 39 D N 0.977 121.400 120.400 0.038 0.000 2.363 39 D HA 0.235 4.876 4.640 0.001 0.000 0.226 39 D C 1.664 177.964 176.300 0.000 0.000 1.020 39 D CA 0.639 54.657 54.000 0.030 0.000 0.892 39 D CB -0.731 40.111 40.800 0.071 0.000 0.900 39 D HN 0.632 nan 8.370 nan 0.000 0.531 40 G N -0.140 108.651 108.800 -0.014 0.000 2.213 40 G HA2 -0.276 3.685 3.960 0.001 0.000 0.236 40 G HA3 -0.276 3.685 3.960 0.001 0.000 0.236 40 G C 0.472 175.356 174.900 -0.026 0.000 0.991 40 G CA 0.314 45.401 45.100 -0.021 0.000 0.629 40 G HN 0.823 nan 8.290 nan 0.000 0.517 41 S N 0.573 116.258 115.700 -0.025 0.000 2.624 41 S HA 0.745 5.216 4.470 0.001 0.000 0.263 41 S C 0.245 174.805 174.600 -0.066 0.000 1.287 41 S CA -0.486 57.711 58.200 -0.004 0.000 0.990 41 S CB 1.557 64.833 63.200 0.126 0.000 0.950 41 S HN 0.503 nan 8.310 nan 0.000 0.561 42 I N 1.319 121.842 120.570 -0.078 0.000 2.441 42 I HA 0.412 4.582 4.170 0.001 0.000 0.295 42 I C -0.124 175.912 176.117 -0.135 0.000 0.994 42 I CA -0.455 60.772 61.300 -0.121 0.000 1.144 42 I CB 1.604 39.524 38.000 -0.133 0.000 1.314 42 I HN 0.665 nan 8.210 nan 0.000 0.445 43 S N 5.725 121.330 115.700 -0.158 0.000 2.478 43 S HA 0.526 4.997 4.470 0.001 0.000 0.312 43 S C -0.641 173.870 174.600 -0.148 0.000 1.094 43 S CA -0.433 57.667 58.200 -0.167 0.000 1.081 43 S CB 1.625 64.703 63.200 -0.204 0.000 1.007 43 S HN 0.388 nan 8.310 nan 0.000 0.475 44 L N 5.919 127.026 121.223 -0.192 0.000 2.295 44 L HA 0.612 4.953 4.340 0.001 0.000 0.281 44 L C -1.230 175.605 176.870 -0.060 0.000 1.018 44 L CA -0.250 54.523 54.840 -0.111 0.000 0.841 44 L CB -0.000 41.976 42.059 -0.138 0.000 1.218 44 L HN 0.579 nan 8.230 nan 0.000 0.424 45 I N 6.118 126.669 120.570 -0.031 0.000 2.404 45 I HA 0.432 4.602 4.170 0.001 0.000 0.293 45 I C 0.087 176.085 176.117 -0.199 0.000 0.992 45 I CA -0.831 60.395 61.300 -0.123 0.000 1.149 45 I CB 1.734 39.673 38.000 -0.101 0.000 1.315 45 I HN 0.553 nan 8.210 nan 0.000 0.446 46 I N 1.771 122.142 120.570 -0.330 0.000 2.428 46 I HA 0.523 4.694 4.170 0.001 0.000 0.296 46 I C -1.422 174.319 176.117 -0.626 0.000 0.985 46 I CA -0.270 60.861 61.300 -0.283 0.000 1.260 46 I CB 1.370 39.287 38.000 -0.139 0.000 1.389 46 I HN 0.328 nan 8.210 nan 0.000 0.484 47 F N 6.040 125.963 119.950 -0.046 0.000 2.552 47 F HA 0.432 4.960 4.527 0.002 0.000 0.369 47 F C -1.639 174.146 175.800 -0.025 0.000 1.112 47 F CA -1.563 56.393 58.000 -0.074 0.000 1.129 47 F CB 1.252 40.144 39.000 -0.180 0.000 1.360 47 F HN 0.433 nan 8.300 nan 0.000 0.473 48 P HA -0.035 nan 4.420 nan 0.000 0.236 48 P C 0.517 177.888 177.300 0.118 0.000 1.177 48 P CA 0.512 63.671 63.100 0.097 0.000 0.773 48 P CB 0.591 32.341 31.700 0.082 0.000 0.878 49 S N 1.579 117.386 115.700 0.180 0.000 2.499 49 S HA 0.325 4.796 4.470 0.001 0.000 0.279 49 S C -1.381 173.242 174.600 0.038 0.000 1.219 49 S CA -1.747 56.551 58.200 0.163 0.000 1.062 49 S CB 0.891 64.301 63.200 0.349 0.000 0.978 49 S HN -0.067 nan 8.310 nan 0.000 0.489 50 P HA -0.026 nan 4.420 nan 0.000 0.229 50 P C 0.306 177.450 177.300 -0.261 0.000 1.160 50 P CA 0.900 63.829 63.100 -0.286 0.000 0.777 50 P CB -0.075 31.347 31.700 -0.464 0.000 0.814 51 Y N -1.923 118.468 120.300 0.153 0.000 2.519 51 Y HA 0.062 4.613 4.550 0.001 0.000 0.287 51 Y C 1.114 177.166 175.900 0.253 0.000 1.128 51 Y CA 0.230 58.432 58.100 0.170 0.000 1.282 51 Y CB -0.509 38.050 38.460 0.165 0.000 1.027 51 Y HN -0.080 nan 8.280 nan 0.000 0.551 52 Y N 0.528 120.955 120.300 0.212 0.000 2.628 52 Y HA 0.524 5.074 4.550 0.001 0.000 0.354 52 Y C -0.774 175.199 175.900 0.121 0.000 1.061 52 Y CA -2.141 56.069 58.100 0.184 0.000 1.251 52 Y CB 0.860 39.488 38.460 0.280 0.000 1.098 52 Y HN -0.208 nan 8.280 nan 0.000 0.626 53 S N 7.422 123.143 115.700 0.034 0.000 2.516 53 S HA 0.565 5.036 4.470 0.001 0.000 0.268 53 S C -2.774 171.690 174.600 -0.227 0.000 1.251 53 S CA -1.352 56.761 58.200 -0.146 0.000 1.153 53 S CB 0.005 63.168 63.200 -0.062 0.000 1.009 53 S HN 0.479 nan 8.310 nan 0.000 0.479 54 P HA 0.130 nan 4.420 nan 0.000 0.262 54 P C -0.144 176.976 177.300 -0.299 0.000 1.182 54 P CA 0.065 62.942 63.100 -0.372 0.000 0.761 54 P CB 0.653 32.046 31.700 -0.512 0.000 0.795 55 A N 3.286 125.853 122.820 -0.422 0.000 2.465 55 A HA 0.240 4.561 4.320 0.001 0.000 0.255 55 A C 0.103 177.516 177.584 -0.286 0.000 1.274 55 A CA -0.344 51.510 52.037 -0.305 0.000 0.920 55 A CB -0.698 18.146 19.000 -0.260 0.000 1.033 55 A HN 0.424 nan 8.150 nan 0.000 0.516 56 F N 1.890 121.800 119.950 -0.066 0.000 2.572 56 F HA 0.275 4.803 4.527 0.001 0.000 0.370 56 F C 1.536 177.313 175.800 -0.039 0.000 1.103 56 F CA 0.709 58.683 58.000 -0.044 0.000 1.286 56 F CB 0.449 39.423 39.000 -0.043 0.000 1.105 56 F HN 0.195 nan 8.300 nan 0.000 0.583 57 T N 0.136 114.776 114.554 0.143 0.000 2.927 57 T HA 0.285 4.636 4.350 0.001 0.000 0.281 57 T C -0.219 174.526 174.700 0.074 0.000 0.998 57 T CA -1.318 60.828 62.100 0.075 0.000 1.019 57 T CB 1.193 70.085 68.868 0.041 0.000 1.061 57 T HN 0.610 nan 8.240 nan 0.000 0.518 58 K N 0.092 120.518 120.400 0.043 0.000 2.511 58 K HA 0.262 4.583 4.320 0.001 0.000 0.280 58 K C 1.388 178.003 176.600 0.025 0.000 1.008 58 K CA 1.205 57.509 56.287 0.028 0.000 1.050 58 K CB -0.697 31.813 32.500 0.017 0.000 0.889 58 K HN 1.083 nan 8.250 nan 0.000 0.484 59 G N 2.876 111.686 108.800 0.016 0.000 2.254 59 G HA2 -0.248 3.713 3.960 0.001 0.000 0.225 59 G HA3 -0.248 3.713 3.960 0.001 0.000 0.225 59 G C -0.199 174.707 174.900 0.011 0.000 1.003 59 G CA 0.087 45.193 45.100 0.010 0.000 0.622 59 G HN 0.685 nan 8.290 nan 0.000 0.507 60 E N 1.103 121.320 120.200 0.028 0.000 2.408 60 E HA 0.421 4.772 4.350 0.001 0.000 0.259 60 E C 0.023 176.599 176.600 -0.040 0.000 1.110 60 E CA -0.052 56.364 56.400 0.028 0.000 0.929 60 E CB 0.481 30.251 29.700 0.117 0.000 0.971 60 E HN 0.065 nan 8.360 nan 0.000 0.438 61 K N 1.377 121.741 120.400 -0.059 0.000 2.130 61 K HA 0.419 4.740 4.320 0.001 0.000 0.268 61 K C -0.312 176.163 176.600 -0.207 0.000 0.983 61 K CA -0.496 55.731 56.287 -0.100 0.000 0.893 61 K CB 1.496 33.965 32.500 -0.053 0.000 1.066 61 K HN 0.416 nan 8.250 nan 0.000 0.450 62 V N -1.704 118.071 119.914 -0.231 0.000 3.181 62 V HA 0.580 4.701 4.120 0.001 0.000 0.308 62 V C -0.976 175.025 176.094 -0.155 0.000 1.214 62 V CA -1.093 61.012 62.300 -0.325 0.000 1.053 62 V CB 2.469 33.968 31.823 -0.540 0.000 1.069 62 V HN 0.501 nan 8.190 nan 0.000 0.441 63 D N 1.125 121.455 120.400 -0.116 0.000 2.252 63 D HA 0.778 5.418 4.640 0.001 0.000 0.245 63 D C -1.191 175.116 176.300 0.011 0.000 1.009 63 D CA -0.079 53.904 54.000 -0.029 0.000 0.870 63 D CB 2.070 42.862 40.800 -0.014 0.000 1.251 63 D HN 0.471 nan 8.370 nan 0.000 0.460 64 L N 2.211 123.469 121.223 0.057 0.000 2.325 64 L HA 0.394 4.735 4.340 0.001 0.000 0.281 64 L C -0.642 176.261 176.870 0.056 0.000 1.004 64 L CA -0.480 54.415 54.840 0.091 0.000 0.823 64 L CB 1.168 43.320 42.059 0.156 0.000 1.236 64 L HN 0.210 nan 8.230 nan 0.000 0.415 65 N N 1.261 119.986 118.700 0.042 0.000 2.690 65 N HA 0.520 5.261 4.740 0.001 0.000 0.255 65 N C -0.761 174.748 175.510 -0.001 0.000 1.195 65 N CA -0.320 52.723 53.050 -0.011 0.000 0.790 65 N CB 1.745 40.229 38.487 -0.005 0.000 1.216 65 N HN 0.548 nan 8.380 nan 0.000 0.528 66 T N -0.381 114.145 114.554 -0.046 0.000 2.804 66 T HA 0.499 4.850 4.350 0.001 0.000 0.290 66 T C -1.484 173.118 174.700 -0.163 0.000 1.099 66 T CA -0.536 61.540 62.100 -0.040 0.000 1.011 66 T CB 1.192 70.065 68.868 0.008 0.000 1.291 66 T HN 0.051 nan 8.240 nan 0.000 0.523 67 K N 1.592 121.913 120.400 -0.130 0.000 2.316 67 K HA 0.442 4.763 4.320 0.001 0.000 0.251 67 K C -0.365 176.155 176.600 -0.134 0.000 0.934 67 K CA -0.885 55.247 56.287 -0.258 0.000 0.802 67 K CB 1.779 34.071 32.500 -0.347 0.000 1.171 67 K HN 0.649 nan 8.250 nan 0.000 0.426 68 R N 0.696 121.103 120.500 -0.155 0.000 2.390 68 R HA 0.144 4.485 4.340 0.001 0.000 0.291 68 R C 0.528 176.863 176.300 0.057 0.000 1.070 68 R CA -0.131 55.964 56.100 -0.008 0.000 1.014 68 R CB 0.580 30.900 30.300 0.032 0.000 1.007 68 R HN 0.647 nan 8.270 nan 0.000 0.466 69 T N -0.461 114.181 114.554 0.146 0.000 3.057 69 T HA 0.071 4.421 4.350 0.001 0.000 0.254 69 T C 0.268 175.047 174.700 0.132 0.000 1.094 69 T CA 0.336 62.552 62.100 0.194 0.000 1.088 69 T CB -0.151 68.787 68.868 0.116 0.000 0.934 69 T HN 0.794 nan 8.240 nan 0.000 0.497 70 K N -0.446 120.023 120.400 0.115 0.000 2.658 70 K HA 0.408 4.728 4.320 0.001 0.000 0.293 70 K C -1.525 175.139 176.600 0.107 0.000 1.026 70 K CA -1.219 55.100 56.287 0.054 0.000 0.871 70 K CB 1.063 33.514 32.500 -0.082 0.000 1.524 70 K HN -0.104 nan 8.250 nan 0.000 0.400 71 K N 1.340 121.776 120.400 0.059 0.000 2.448 71 K HA 0.095 4.415 4.320 0.001 0.000 0.278 71 K C -0.460 176.215 176.600 0.126 0.000 1.009 71 K CA 0.097 56.431 56.287 0.077 0.000 0.995 71 K CB 0.601 33.124 32.500 0.039 0.000 0.917 71 K HN 0.582 nan 8.250 nan 0.000 0.481 72 S N 2.555 118.289 115.700 0.057 0.000 2.584 72 S HA 0.048 4.519 4.470 0.001 0.000 0.270 72 S C -0.310 174.122 174.600 -0.280 0.000 1.346 72 S CA -0.382 57.718 58.200 -0.167 0.000 1.018 72 S CB 0.899 63.802 63.200 -0.495 0.000 0.899 72 S HN 0.508 nan 8.310 nan 0.000 0.542 73 Q N 0.600 120.163 119.800 -0.395 0.000 2.394 73 Q HA 0.360 4.700 4.340 0.001 0.000 0.273 73 Q C -1.111 174.604 176.000 -0.474 0.000 1.089 73 Q CA -0.664 54.978 55.803 -0.268 0.000 0.812 73 Q CB 1.628 30.386 28.738 0.033 0.000 1.353 73 Q HN 0.676 nan 8.270 nan 0.000 0.438 74 H N 1.317 120.269 119.070 -0.196 0.000 2.517 74 H HA 0.242 4.799 4.556 0.001 0.000 0.317 74 H C 0.069 175.367 175.328 -0.050 0.000 1.080 74 H CA -0.186 55.809 56.048 -0.087 0.000 1.301 74 H CB 1.356 31.125 29.762 0.012 0.000 1.425 74 H HN 0.703 nan 8.280 nan 0.000 0.471 75 T N -0.727 113.864 114.554 0.061 0.000 2.884 75 T HA 0.100 4.451 4.350 0.001 0.000 0.277 75 T C 1.680 176.408 174.700 0.046 0.000 0.976 75 T CA -0.243 61.881 62.100 0.040 0.000 0.956 75 T CB 1.118 69.992 68.868 0.010 0.000 1.113 75 T HN 0.551 nan 8.240 nan 0.000 0.554 76 S N -0.288 115.430 115.700 0.029 0.000 2.359 76 S HA -0.193 4.277 4.470 0.001 0.000 0.224 76 S C 1.695 176.308 174.600 0.022 0.000 1.035 76 S CA 1.296 59.509 58.200 0.022 0.000 1.018 76 S CB -0.935 62.273 63.200 0.014 0.000 0.876 76 S HN 0.822 nan 8.310 nan 0.000 0.448 77 E N 1.506 121.717 120.200 0.018 0.000 2.515 77 E HA 0.039 4.390 4.350 0.001 0.000 0.201 77 E C 1.194 177.809 176.600 0.025 0.000 1.071 77 E CA 0.449 56.858 56.400 0.016 0.000 0.880 77 E CB -0.693 29.012 29.700 0.008 0.000 0.828 77 E HN 0.797 nan 8.360 nan 0.000 0.540 78 G N 1.178 110.002 108.800 0.041 0.000 2.143 78 G HA2 -0.264 3.697 3.960 0.001 0.000 0.249 78 G HA3 -0.264 3.697 3.960 0.001 0.000 0.249 78 G C 0.354 175.298 174.900 0.074 0.000 0.981 78 G CA 0.621 45.760 45.100 0.065 0.000 0.665 78 G HN 0.337 nan 8.290 nan 0.000 0.528 79 T N -0.990 113.589 114.554 0.042 0.000 2.913 79 T HA 0.516 4.867 4.350 0.001 0.000 0.287 79 T C -0.393 174.312 174.700 0.009 0.000 1.008 79 T CA -0.410 61.703 62.100 0.021 0.000 1.067 79 T CB 2.320 71.176 68.868 -0.021 0.000 0.996 79 T HN 0.408 nan 8.240 nan 0.000 0.513 80 Y N 1.633 121.830 120.300 -0.172 0.000 2.342 80 Y HA 0.569 5.120 4.550 0.001 0.000 0.338 80 Y C -0.648 175.014 175.900 -0.397 0.000 0.965 80 Y CA -1.164 56.745 58.100 -0.318 0.000 1.159 80 Y CB 0.500 38.761 38.460 -0.331 0.000 1.157 80 Y HN 0.533 nan 8.280 nan 0.000 0.486 81 I N 6.215 126.393 120.570 -0.652 0.000 2.404 81 I HA 0.294 4.465 4.170 0.001 0.000 0.293 81 I C -0.542 175.021 176.117 -0.923 0.000 0.992 81 I CA -0.843 60.056 61.300 -0.667 0.000 1.149 81 I CB 1.260 38.913 38.000 -0.579 0.000 1.315 81 I HN 0.546 nan 8.210 nan 0.000 0.446 82 H N 5.672 124.376 119.070 -0.610 0.000 2.479 82 H HA 0.434 4.991 4.556 0.001 0.000 0.335 82 H C -1.265 173.631 175.328 -0.719 0.000 1.142 82 H CA -0.387 55.380 56.048 -0.468 0.000 1.234 82 H CB 1.881 31.514 29.762 -0.215 0.000 1.503 82 H HN 0.332 nan 8.280 nan 0.000 0.510 83 F N 1.870 121.845 119.950 0.041 0.000 2.382 83 F HA 0.305 4.833 4.527 0.002 0.000 0.361 83 F C 0.326 176.119 175.800 -0.011 0.000 1.109 83 F CA -0.557 57.436 58.000 -0.011 0.000 1.031 83 F CB 1.297 40.277 39.000 -0.032 0.000 1.234 83 F HN 0.341 nan 8.300 nan 0.000 0.445 84 Q N 2.623 122.457 119.800 0.057 0.000 2.496 84 Q HA 0.713 5.053 4.340 0.001 0.000 0.286 84 Q C -1.373 174.564 176.000 -0.106 0.000 1.103 84 Q CA -1.210 54.587 55.803 -0.010 0.000 0.813 84 Q CB 3.632 32.348 28.738 -0.037 0.000 1.444 84 Q HN 0.675 nan 8.270 nan 0.000 0.443 85 I N 0.468 120.947 120.570 -0.152 0.000 2.499 85 I HA 0.470 4.641 4.170 0.001 0.000 0.288 85 I C -0.540 175.409 176.117 -0.280 0.000 1.048 85 I CA 0.100 61.210 61.300 -0.317 0.000 1.062 85 I CB 1.488 39.239 38.000 -0.414 0.000 1.238 85 I HN 0.804 nan 8.210 nan 0.000 0.426 86 S N 4.446 119.826 115.700 -0.534 0.000 3.381 86 S HA -0.139 4.332 4.470 0.001 0.000 0.636 86 S C 0.695 175.396 174.600 0.168 0.000 2.614 86 S CA 1.226 59.329 58.200 -0.162 0.000 2.810 86 S CB -1.256 62.181 63.200 0.395 0.000 0.331 86 S HN 2.544 nan 8.310 nan 0.000 1.788 87 G N -0.977 108.110 108.800 0.479 0.000 2.182 87 G HA2 -0.117 3.844 3.960 0.001 0.000 0.248 87 G HA3 -0.117 3.844 3.960 0.001 0.000 0.248 87 G C -0.096 175.010 174.900 0.343 0.000 1.042 87 G CA 0.231 45.540 45.100 0.349 0.000 0.775 87 G HN 1.480 nan 8.290 nan 0.000 0.501 88 V N 1.245 121.472 119.914 0.522 0.000 2.417 88 V HA 0.856 4.977 4.120 0.001 0.000 0.291 88 V C 0.666 176.946 176.094 0.310 0.000 1.024 88 V CA 0.332 62.828 62.300 0.327 0.000 0.861 88 V CB 1.605 33.615 31.823 0.312 0.000 0.985 88 V HN 0.882 nan 8.190 nan 0.000 0.436 89 T N 0.998 115.628 114.554 0.127 0.000 2.838 89 T HA 0.544 4.895 4.350 0.001 0.000 0.292 89 T C -0.323 174.382 174.700 0.009 0.000 1.113 89 T CA -1.006 61.186 62.100 0.154 0.000 1.008 89 T CB 1.691 70.616 68.868 0.095 0.000 1.259 89 T HN 0.635 nan 8.240 nan 0.000 0.520 90 N N -0.384 118.393 118.700 0.129 0.000 2.327 90 N HA 0.242 4.983 4.740 0.001 0.000 0.257 90 N C 0.953 176.464 175.510 0.003 0.000 1.281 90 N CA 0.050 53.138 53.050 0.064 0.000 0.942 90 N CB -0.209 38.391 38.487 0.187 0.000 1.199 90 N HN 0.884 nan 8.380 nan 0.000 0.532 91 T N -4.603 109.948 114.554 -0.004 0.000 3.122 91 T HA 0.133 4.483 4.350 0.001 0.000 0.250 91 T C -0.018 174.687 174.700 0.008 0.000 1.067 91 T CA -0.375 61.720 62.100 -0.008 0.000 0.966 91 T CB -0.688 68.168 68.868 -0.020 0.000 1.002 91 T HN 0.525 nan 8.240 nan 0.000 0.542 92 E N 2.270 122.483 120.200 0.022 0.000 2.415 92 E HA 0.160 4.511 4.350 0.001 0.000 0.263 92 E C -0.124 176.486 176.600 0.016 0.000 0.995 92 E CA -0.002 56.410 56.400 0.021 0.000 0.915 92 E CB 0.522 30.240 29.700 0.029 0.000 0.951 92 E HN 0.228 nan 8.360 nan 0.000 0.449 93 K N 2.364 122.773 120.400 0.014 0.000 2.166 93 K HA 0.447 4.767 4.320 0.001 0.000 0.245 93 K C 0.093 176.702 176.600 0.015 0.000 0.967 93 K CA -0.765 55.530 56.287 0.013 0.000 0.863 93 K CB 1.132 33.637 32.500 0.009 0.000 1.107 93 K HN 0.375 nan 8.250 nan 0.000 0.436 94 L N 2.020 123.253 121.223 0.017 0.000 2.421 94 L HA 0.193 4.534 4.340 0.001 0.000 0.263 94 L C -1.094 175.784 176.870 0.014 0.000 1.122 94 L CA -1.710 53.141 54.840 0.018 0.000 0.804 94 L CB 0.354 42.428 42.059 0.024 0.000 1.150 94 L HN 0.388 nan 8.230 nan 0.000 0.457 95 P HA -0.091 nan 4.420 nan 0.000 0.214 95 P C -0.207 177.097 177.300 0.007 0.000 1.163 95 P CA 1.157 64.263 63.100 0.010 0.000 0.889 95 P CB 0.118 31.825 31.700 0.010 0.000 0.790 96 T N -5.414 109.145 114.554 0.009 0.000 2.912 96 T HA 0.537 4.888 4.350 0.001 0.000 0.299 96 T C -3.062 171.642 174.700 0.007 0.000 1.052 96 T CA -2.513 59.589 62.100 0.004 0.000 0.996 96 T CB 1.411 70.280 68.868 0.003 0.000 1.070 96 T HN -0.313 nan 8.240 nan 0.000 0.465 97 P HA 0.283 nan 4.420 nan 0.000 0.265 97 P C -0.314 176.988 177.300 0.003 0.000 1.187 97 P CA -0.366 62.732 63.100 -0.004 0.000 0.766 97 P CB 0.236 31.914 31.700 -0.037 0.000 0.820 98 I N -1.823 118.762 120.570 0.025 0.000 2.910 98 I HA 0.580 4.751 4.170 0.001 0.000 0.310 98 I C -0.254 175.883 176.117 0.034 0.000 1.043 98 I CA -1.058 60.265 61.300 0.038 0.000 1.053 98 I CB 2.191 40.228 38.000 0.062 0.000 1.242 98 I HN 0.089 nan 8.210 nan 0.000 0.452 99 E N 3.270 123.503 120.200 0.054 0.000 2.151 99 E HA 0.458 4.809 4.350 0.001 0.000 0.275 99 E C -1.290 175.415 176.600 0.176 0.000 0.936 99 E CA -0.806 55.639 56.400 0.074 0.000 0.777 99 E CB 2.196 31.946 29.700 0.084 0.000 1.108 99 E HN 0.548 nan 8.360 nan 0.000 0.401 100 L N 5.381 126.779 121.223 0.291 0.000 2.331 100 L HA 0.243 4.584 4.340 0.001 0.000 0.278 100 L C -2.049 175.060 176.870 0.399 0.000 1.106 100 L CA -1.899 53.154 54.840 0.356 0.000 0.824 100 L CB 0.515 42.838 42.059 0.440 0.000 1.142 100 L HN 0.224 nan 8.230 nan 0.000 0.443 101 P HA 0.099 nan 4.420 nan 0.000 0.267 101 P C -0.899 176.434 177.300 0.056 0.000 1.328 101 P CA -0.167 63.007 63.100 0.123 0.000 0.990 101 P CB 0.359 32.108 31.700 0.081 0.000 1.168 102 L N 4.399 125.585 121.223 -0.061 0.000 2.325 102 L HA 0.479 4.820 4.340 0.001 0.000 0.281 102 L C -0.601 176.105 176.870 -0.274 0.000 1.004 102 L CA -0.272 54.405 54.840 -0.272 0.000 0.823 102 L CB 1.155 42.763 42.059 -0.751 0.000 1.236 102 L HN 0.068 nan 8.230 nan 0.000 0.415 103 K N 4.996 125.272 120.400 -0.207 0.000 2.376 103 K HA 0.656 4.977 4.320 0.001 0.000 0.257 103 K C -1.475 174.987 176.600 -0.230 0.000 0.939 103 K CA -0.765 55.413 56.287 -0.182 0.000 0.809 103 K CB 2.588 35.027 32.500 -0.102 0.000 1.121 103 K HN 0.421 nan 8.250 nan 0.000 0.425 104 V N 3.001 122.752 119.914 -0.273 0.000 2.495 104 V HA 0.398 4.519 4.120 0.001 0.000 0.298 104 V C -0.406 175.528 176.094 -0.267 0.000 1.031 104 V CA -0.902 61.190 62.300 -0.347 0.000 0.871 104 V CB 1.825 33.296 31.823 -0.588 0.000 0.988 104 V HN 0.615 nan 8.190 nan 0.000 0.432 105 K N 3.105 123.353 120.400 -0.254 0.000 2.376 105 K HA 0.732 5.052 4.320 0.001 0.000 0.257 105 K C -1.527 174.937 176.600 -0.227 0.000 0.939 105 K CA -0.671 55.504 56.287 -0.188 0.000 0.809 105 K CB 2.544 34.965 32.500 -0.132 0.000 1.121 105 K HN 0.439 nan 8.250 nan 0.000 0.425 106 V N 4.729 124.522 119.914 -0.201 0.000 2.350 106 V HA 0.184 4.305 4.120 0.001 0.000 0.285 106 V C -0.149 175.823 176.094 -0.203 0.000 1.014 106 V CA -0.655 61.466 62.300 -0.298 0.000 0.831 106 V CB 0.811 32.465 31.823 -0.282 0.000 1.000 106 V HN 0.886 nan 8.190 nan 0.000 0.433 107 H N 3.516 122.548 119.070 -0.063 0.000 2.839 107 H HA -0.207 4.350 4.556 0.001 0.000 0.298 107 H C 1.539 176.845 175.328 -0.036 0.000 1.224 107 H CA 1.304 57.327 56.048 -0.041 0.000 1.144 107 H CB -1.406 28.337 29.762 -0.030 0.000 1.372 107 H HN 1.368 nan 8.280 nan 0.000 0.408 108 G N -0.632 108.191 108.800 0.038 0.000 2.234 108 G HA2 -0.356 3.605 3.960 0.001 0.000 0.260 108 G HA3 -0.356 3.605 3.960 0.001 0.000 0.260 108 G C 0.418 175.318 174.900 0.001 0.000 0.987 108 G CA 0.815 45.925 45.100 0.016 0.000 0.625 108 G HN 0.664 nan 8.290 nan 0.000 0.532 109 K N 1.181 121.583 120.400 0.004 0.000 2.130 109 K HA 0.414 4.734 4.320 0.001 0.000 0.268 109 K C -0.482 176.095 176.600 -0.038 0.000 0.983 109 K CA -0.796 55.487 56.287 -0.007 0.000 0.893 109 K CB 0.553 33.061 32.500 0.013 0.000 1.066 109 K HN 0.087 nan 8.250 nan 0.000 0.450 110 D N 1.315 121.692 120.400 -0.039 0.000 2.414 110 D HA -0.020 4.621 4.640 0.001 0.000 0.242 110 D C -0.669 175.600 176.300 -0.052 0.000 1.129 110 D CA 0.598 54.563 54.000 -0.057 0.000 0.885 110 D CB 1.444 42.216 40.800 -0.047 0.000 1.198 110 D HN 0.287 nan 8.370 nan 0.000 0.437 111 S N 2.026 117.683 115.700 -0.071 0.000 2.707 111 S HA 0.371 4.842 4.470 0.001 0.000 0.312 111 S C -2.599 172.007 174.600 0.010 0.000 1.116 111 S CA -1.407 56.784 58.200 -0.015 0.000 1.078 111 S CB 1.197 64.401 63.200 0.007 0.000 0.997 111 S HN 0.182 nan 8.310 nan 0.000 0.477 112 P HA 0.169 nan 4.420 nan 0.000 0.269 112 P C -0.542 176.770 177.300 0.020 0.000 1.209 112 P CA -0.350 62.741 63.100 -0.014 0.000 0.776 112 P CB 0.527 32.202 31.700 -0.042 0.000 0.876 113 L N 2.499 123.703 121.223 -0.031 0.000 2.436 113 L HA 0.352 4.693 4.340 0.001 0.000 0.265 113 L C 1.055 177.854 176.870 -0.119 0.000 1.168 113 L CA -0.028 54.787 54.840 -0.042 0.000 0.815 113 L CB 0.094 42.097 42.059 -0.093 0.000 1.109 113 L HN 0.342 nan 8.230 nan 0.000 0.462 114 K N 1.981 122.270 120.400 -0.185 0.000 2.535 114 K HA 0.319 4.640 4.320 0.001 0.000 0.250 114 K C -1.407 174.983 176.600 -0.349 0.000 0.948 114 K CA -0.797 55.212 56.287 -0.463 0.000 0.796 114 K CB 1.697 33.784 32.500 -0.689 0.000 1.216 114 K HN 0.410 nan 8.250 nan 0.000 0.432 115 Y N -0.760 119.582 120.300 0.071 0.000 3.589 115 Y HA -0.281 4.269 4.550 0.001 0.000 0.218 115 Y C -0.664 175.326 175.900 0.149 0.000 1.234 115 Y CA 0.441 58.585 58.100 0.073 0.000 1.576 115 Y CB -1.992 36.493 38.460 0.042 0.000 1.487 115 Y HN 0.652 nan 8.280 nan 0.000 0.616 116 W N 5.701 127.015 121.300 0.025 0.000 2.387 116 W HA 0.365 5.026 4.660 0.001 0.000 0.310 116 W C -1.934 174.542 176.519 -0.072 0.000 1.181 116 W CA -1.770 55.571 57.345 -0.006 0.000 1.333 116 W CB 1.146 30.599 29.460 -0.012 0.000 1.286 116 W HN 0.058 nan 8.180 nan 0.000 0.455 117 P HA 0.175 nan 4.420 nan 0.000 0.272 117 P C -1.049 175.637 177.300 -1.023 0.000 1.240 117 P CA 0.178 62.852 63.100 -0.712 0.000 0.791 117 P CB 1.535 32.793 31.700 -0.736 0.000 0.978 118 K N 0.196 120.144 120.400 -0.752 0.000 2.095 118 K HA 0.564 4.885 4.320 0.001 0.000 0.252 118 K C -0.671 175.455 176.600 -0.791 0.000 0.977 118 K CA -0.403 55.533 56.287 -0.586 0.000 0.900 118 K CB 0.635 32.971 32.500 -0.272 0.000 1.060 118 K HN 0.311 nan 8.250 nan 0.000 0.449 119 F N 0.931 120.786 119.950 -0.158 0.000 2.540 119 F HA 0.155 4.683 4.527 0.001 0.000 0.317 119 F C 0.376 176.127 175.800 -0.083 0.000 1.104 119 F CA -0.959 56.962 58.000 -0.131 0.000 0.913 119 F CB 1.624 40.538 39.000 -0.143 0.000 1.170 119 F HN 0.593 nan 8.300 nan 0.000 0.450 120 D N -0.481 119.990 120.400 0.118 0.000 2.398 120 D HA 0.087 4.728 4.640 0.001 0.000 0.210 120 D C -0.064 176.266 176.300 0.050 0.000 1.094 120 D CA 0.026 54.060 54.000 0.056 0.000 0.839 120 D CB 0.056 40.865 40.800 0.016 0.000 0.963 120 D HN 0.273 nan 8.370 nan 0.000 0.506 121 K N 0.574 121.011 120.400 0.063 0.000 2.143 121 K HA 0.225 4.545 4.320 0.001 0.000 0.272 121 K C 0.901 177.505 176.600 0.006 0.000 1.001 121 K CA -0.533 55.768 56.287 0.023 0.000 0.915 121 K CB 2.241 34.746 32.500 0.007 0.000 1.047 121 K HN -0.169 nan 8.250 nan 0.000 0.458 122 K N 1.954 122.357 120.400 0.005 0.000 2.025 122 K HA -0.167 4.154 4.320 0.001 0.000 0.207 122 K C 0.204 176.794 176.600 -0.016 0.000 1.049 122 K CA 1.385 57.674 56.287 0.002 0.000 0.933 122 K CB 0.290 32.798 32.500 0.013 0.000 0.714 122 K HN 0.610 nan 8.250 nan 0.000 0.438 123 Q N 0.153 119.941 119.800 -0.020 0.000 2.375 123 Q HA 0.519 4.860 4.340 0.001 0.000 0.271 123 Q C -1.239 174.720 176.000 -0.069 0.000 1.074 123 Q CA -0.932 54.846 55.803 -0.042 0.000 0.808 123 Q CB 1.981 30.711 28.738 -0.012 0.000 1.327 123 Q HN 0.051 nan 8.270 nan 0.000 0.441 124 L N 1.439 122.590 121.223 -0.120 0.000 2.401 124 L HA 0.807 5.148 4.340 0.001 0.000 0.266 124 L C -0.436 176.347 176.870 -0.144 0.000 0.991 124 L CA -1.305 53.449 54.840 -0.144 0.000 0.818 124 L CB 2.268 44.170 42.059 -0.262 0.000 1.321 124 L HN 0.971 nan 8.230 nan 0.000 0.413 125 A N 2.267 125.032 122.820 -0.093 0.000 2.425 125 A HA 0.325 4.646 4.320 0.001 0.000 0.242 125 A C 1.097 178.593 177.584 -0.147 0.000 1.077 125 A CA -0.108 51.859 52.037 -0.118 0.000 0.781 125 A CB 0.208 19.246 19.000 0.064 0.000 1.020 125 A HN 0.782 nan 8.150 nan 0.000 0.494 126 I N 1.406 121.879 120.570 -0.160 0.000 2.361 126 I HA -0.250 3.921 4.170 0.001 0.000 0.251 126 I C 2.543 178.485 176.117 -0.291 0.000 1.133 126 I CA 1.810 63.017 61.300 -0.155 0.000 1.413 126 I CB -0.382 37.617 38.000 -0.002 0.000 1.073 126 I HN 0.834 nan 8.210 nan 0.000 0.424 127 S N 1.385 116.890 115.700 -0.325 0.000 2.402 127 S HA -0.091 4.379 4.470 0.001 0.000 0.229 127 S C 2.191 176.698 174.600 -0.155 0.000 1.021 127 S CA 0.810 58.669 58.200 -0.569 0.000 0.974 127 S CB -0.422 62.744 63.200 -0.058 0.000 0.800 127 S HN 0.423 nan 8.310 nan 0.000 0.484 128 A N 1.860 124.649 122.820 -0.052 0.000 1.929 128 A HA 0.276 4.596 4.320 0.001 0.000 0.216 128 A C 2.259 179.819 177.584 -0.039 0.000 1.176 128 A CA 0.966 53.013 52.037 0.016 0.000 0.628 128 A CB -0.735 18.252 19.000 -0.022 0.000 0.816 128 A HN 0.498 nan 8.150 nan 0.000 0.444 129 L N -0.484 120.624 121.223 -0.192 0.000 2.046 129 L HA -0.200 4.141 4.340 0.001 0.000 0.208 129 L C 2.367 179.038 176.870 -0.333 0.000 1.077 129 L CA 1.810 56.473 54.840 -0.295 0.000 0.747 129 L CB -0.500 41.318 42.059 -0.401 0.000 0.896 129 L HN 0.530 nan 8.230 nan 0.000 0.432 130 D N -0.167 120.052 120.400 -0.301 0.000 2.097 130 D HA -0.295 4.346 4.640 0.001 0.000 0.195 130 D C 2.048 178.391 176.300 0.072 0.000 0.989 130 D CA 1.252 55.173 54.000 -0.131 0.000 0.827 130 D CB -0.094 40.720 40.800 0.022 0.000 0.966 130 D HN 0.218 nan 8.370 nan 0.000 0.456 131 F N 1.214 121.242 119.950 0.131 0.000 2.134 131 F HA -0.120 4.407 4.527 0.001 0.000 0.299 131 F C 2.157 178.103 175.800 0.243 0.000 1.097 131 F CA 1.379 59.562 58.000 0.305 0.000 1.264 131 F CB -0.137 38.975 39.000 0.187 0.000 1.001 131 F HN -0.078 nan 8.300 nan 0.000 0.479 132 E N 0.764 120.993 120.200 0.049 0.000 2.051 132 E HA -0.200 4.150 4.350 0.001 0.000 0.192 132 E C 2.445 179.156 176.600 0.184 0.000 0.991 132 E CA 1.780 58.252 56.400 0.120 0.000 0.799 132 E CB -0.638 29.200 29.700 0.229 0.000 0.748 132 E HN 0.509 nan 8.360 nan 0.000 0.449 133 I N 1.012 121.614 120.570 0.054 0.000 2.099 133 I HA -0.297 3.873 4.170 0.001 0.000 0.239 133 I C 2.647 178.695 176.117 -0.115 0.000 1.066 133 I CA 1.339 62.593 61.300 -0.077 0.000 1.324 133 I CB -0.279 37.480 38.000 -0.402 0.000 1.037 133 I HN 0.004 nan 8.210 nan 0.000 0.401 134 R N -0.538 119.866 120.500 -0.161 0.000 2.096 134 R HA -0.213 4.128 4.340 0.001 0.000 0.235 134 R C 2.338 178.558 176.300 -0.134 0.000 1.127 134 R CA 1.565 57.538 56.100 -0.213 0.000 0.968 134 R CB -0.740 29.251 30.300 -0.515 0.000 0.861 134 R HN 0.442 nan 8.270 nan 0.000 0.440 135 H N 1.263 120.164 119.070 -0.282 0.000 2.353 135 H HA -0.172 4.385 4.556 0.001 0.000 0.300 135 H C 2.257 177.562 175.328 -0.038 0.000 1.090 135 H CA 2.137 58.041 56.048 -0.241 0.000 1.327 135 H CB -0.002 29.417 29.762 -0.572 0.000 1.383 135 H HN 0.103 nan 8.280 nan 0.000 0.508 136 Q N 0.396 120.214 119.800 0.029 0.000 2.124 136 Q HA -0.090 4.251 4.340 0.001 0.000 0.202 136 Q C 2.145 178.183 176.000 0.062 0.000 0.977 136 Q CA 1.891 57.740 55.803 0.076 0.000 0.850 136 Q CB -0.456 28.389 28.738 0.178 0.000 0.901 136 Q HN 0.637 nan 8.270 nan 0.000 0.429 137 L N 0.124 121.346 121.223 -0.001 0.000 2.056 137 L HA -0.105 4.236 4.340 0.001 0.000 0.207 137 L C 2.605 179.439 176.870 -0.060 0.000 1.078 137 L CA 1.655 56.494 54.840 -0.002 0.000 0.749 137 L CB -1.041 40.904 42.059 -0.190 0.000 0.901 137 L HN 0.476 nan 8.230 nan 0.000 0.433 138 T N -3.663 110.825 114.554 -0.109 0.000 2.812 138 T HA -0.132 4.219 4.350 0.001 0.000 0.264 138 T C 1.887 176.536 174.700 -0.084 0.000 1.042 138 T CA 0.578 62.636 62.100 -0.070 0.000 1.140 138 T CB -0.121 68.785 68.868 0.063 0.000 0.870 138 T HN 0.158 nan 8.240 nan 0.000 0.445 139 Q N 0.673 120.370 119.800 -0.171 0.000 2.083 139 Q HA 0.168 4.509 4.340 0.001 0.000 0.198 139 Q C 2.385 178.310 176.000 -0.125 0.000 0.969 139 Q CA 0.935 56.645 55.803 -0.156 0.000 0.838 139 Q CB -0.231 28.360 28.738 -0.245 0.000 0.900 139 Q HN 0.494 nan 8.270 nan 0.000 0.436 140 I N -0.554 119.902 120.570 -0.190 0.000 3.081 140 I HA -0.055 4.116 4.170 0.001 0.000 0.274 140 I C 1.403 177.209 176.117 -0.519 0.000 1.178 140 I CA 0.903 61.977 61.300 -0.378 0.000 1.460 140 I CB -0.618 37.041 38.000 -0.567 0.000 1.137 140 I HN 0.246 nan 8.210 nan 0.000 0.443 141 H N 0.448 119.442 119.070 -0.127 0.000 2.594 141 H HA 0.351 4.908 4.556 0.001 0.000 0.279 141 H C 1.470 176.717 175.328 -0.135 0.000 1.042 141 H CA 0.791 56.755 56.048 -0.140 0.000 1.177 141 H CB 0.854 30.508 29.762 -0.180 0.000 1.524 141 H HN 0.381 nan 8.280 nan 0.000 0.537 142 G N 1.671 110.447 108.800 -0.041 0.000 2.159 142 G HA2 -0.290 3.671 3.960 0.001 0.000 0.256 142 G HA3 -0.290 3.671 3.960 0.001 0.000 0.256 142 G C 0.206 175.062 174.900 -0.072 0.000 0.977 142 G CA 0.221 45.297 45.100 -0.040 0.000 0.652 142 G HN 0.317 nan 8.290 nan 0.000 0.531 143 L N 0.044 121.172 121.223 -0.159 0.000 2.540 143 L HA 0.438 4.779 4.340 0.001 0.000 0.276 143 L C 1.418 178.124 176.870 -0.273 0.000 1.212 143 L CA 0.960 55.583 54.840 -0.362 0.000 0.893 143 L CB -0.470 41.221 42.059 -0.614 0.000 1.138 143 L HN 0.694 nan 8.230 nan 0.000 0.491 144 Y N 2.043 122.371 120.300 0.046 0.000 4.929 144 Y HA -0.323 4.228 4.550 0.001 0.000 0.253 144 Y C 1.765 177.705 175.900 0.068 0.000 0.946 144 Y CA 1.345 59.489 58.100 0.072 0.000 1.905 144 Y CB -1.725 36.803 38.460 0.114 0.000 1.400 144 Y HN 0.672 nan 8.280 nan 0.000 0.531 145 R N 0.770 121.366 120.500 0.159 0.000 2.200 145 R HA 0.200 4.541 4.340 0.001 0.000 0.208 145 R C 0.712 177.068 176.300 0.094 0.000 1.033 145 R CA 1.071 57.242 56.100 0.117 0.000 1.000 145 R CB 0.238 30.584 30.300 0.077 0.000 0.906 145 R HN 0.412 nan 8.270 nan 0.000 0.462 146 S N -1.474 114.278 115.700 0.088 0.000 2.651 146 S HA 0.157 4.627 4.470 0.001 0.000 0.279 146 S C 0.671 175.322 174.600 0.084 0.000 1.148 146 S CA -0.634 57.612 58.200 0.076 0.000 0.837 146 S CB 1.732 64.968 63.200 0.060 0.000 1.138 146 S HN 0.063 nan 8.310 nan 0.000 0.478 147 S N 0.139 115.884 115.700 0.074 0.000 2.442 147 S HA -0.148 4.323 4.470 0.001 0.000 0.236 147 S C 1.112 175.759 174.600 0.079 0.000 1.007 147 S CA 1.223 59.468 58.200 0.074 0.000 0.965 147 S CB -0.826 62.408 63.200 0.058 0.000 0.773 147 S HN 0.886 nan 8.310 nan 0.000 0.504 148 D N 1.065 121.516 120.400 0.086 0.000 2.328 148 D HA 0.013 4.654 4.640 0.001 0.000 0.226 148 D C 0.125 176.524 176.300 0.165 0.000 1.066 148 D CA 0.113 54.187 54.000 0.122 0.000 0.861 148 D CB -0.115 40.758 40.800 0.121 0.000 0.912 148 D HN 0.408 nan 8.370 nan 0.000 0.521 149 K N 0.376 120.826 120.400 0.084 0.000 2.920 149 K HA 0.167 4.488 4.320 0.001 0.000 0.175 149 K C -0.058 176.548 176.600 0.010 0.000 1.099 149 K CA -0.114 56.172 56.287 -0.001 0.000 0.939 149 K CB 1.155 33.617 32.500 -0.063 0.000 1.148 149 K HN 0.036 nan 8.250 nan 0.000 0.613 150 T N -3.236 111.353 114.554 0.058 0.000 3.043 150 T HA 0.284 4.635 4.350 0.001 0.000 0.272 150 T C 0.712 175.491 174.700 0.131 0.000 0.990 150 T CA -0.239 61.944 62.100 0.138 0.000 0.897 150 T CB 0.953 69.910 68.868 0.148 0.000 1.111 150 T HN 0.346 nan 8.240 nan 0.000 0.529 151 G N -1.195 107.635 108.800 0.050 0.000 2.721 151 G HA2 0.734 4.695 3.960 0.001 0.000 0.296 151 G HA3 0.734 4.695 3.960 0.001 0.000 0.296 151 G C -0.264 174.628 174.900 -0.013 0.000 1.383 151 G CA -0.251 44.879 45.100 0.051 0.000 0.788 151 G HN 0.975 nan 8.290 nan 0.000 0.500 152 G N -1.645 107.162 108.800 0.012 0.000 2.250 152 G HA2 0.605 4.566 3.960 0.001 0.000 0.252 152 G HA3 0.605 4.566 3.960 0.001 0.000 0.252 152 G C -1.026 173.894 174.900 0.033 0.000 1.325 152 G CA 0.588 45.669 45.100 -0.033 0.000 1.091 152 G HN 2.381 nan 8.290 nan 0.000 0.476 153 Y N -2.201 118.066 120.300 -0.055 0.000 2.713 153 Y HA 0.754 5.304 4.550 0.001 0.000 0.335 153 Y C -1.156 174.743 175.900 -0.001 0.000 1.222 153 Y CA -1.865 56.177 58.100 -0.097 0.000 1.061 153 Y CB 0.555 38.942 38.460 -0.121 0.000 1.314 153 Y HN 1.395 nan 8.280 nan 0.000 0.453 154 W N 1.456 122.848 121.300 0.154 0.000 2.844 154 W HA 0.821 5.482 4.660 0.001 0.000 0.340 154 W C -1.882 174.813 176.519 0.294 0.000 1.093 154 W CA -1.196 56.201 57.345 0.086 0.000 1.212 154 W CB 2.236 31.694 29.460 -0.004 0.000 1.422 154 W HN 0.813 nan 8.180 nan 0.000 0.515 155 K N 3.198 124.022 120.400 0.707 0.000 2.535 155 K HA 0.491 4.812 4.320 0.001 0.000 0.250 155 K C -1.688 175.200 176.600 0.480 0.000 0.948 155 K CA -0.709 55.901 56.287 0.538 0.000 0.796 155 K CB 2.276 34.969 32.500 0.323 0.000 1.216 155 K HN 0.675 nan 8.250 nan 0.000 0.432 156 I N 2.958 123.839 120.570 0.518 0.000 2.354 156 I HA 0.221 4.392 4.170 0.001 0.000 0.292 156 I C -0.321 175.965 176.117 0.282 0.000 0.989 156 I CA -0.541 60.976 61.300 0.361 0.000 1.188 156 I CB 2.099 40.338 38.000 0.399 0.000 1.342 156 I HN 0.477 nan 8.210 nan 0.000 0.457 157 T N 6.937 121.603 114.554 0.187 0.000 2.786 157 T HA 0.474 4.825 4.350 0.001 0.000 0.283 157 T C 0.115 174.888 174.700 0.121 0.000 0.992 157 T CA -0.679 61.497 62.100 0.127 0.000 0.954 157 T CB 1.042 69.961 68.868 0.084 0.000 0.934 157 T HN 0.275 nan 8.240 nan 0.000 0.440 158 M N 2.593 122.264 119.600 0.118 0.000 2.197 158 M HA 0.323 4.804 4.480 0.001 0.000 0.305 158 M C 1.518 177.858 176.300 0.067 0.000 1.162 158 M CA -0.721 54.645 55.300 0.110 0.000 1.099 158 M CB 0.231 32.913 32.600 0.136 0.000 1.430 158 M HN 0.400 nan 8.290 nan 0.000 0.481 159 N N 1.676 120.412 118.700 0.060 0.000 2.205 159 N HA -0.175 4.566 4.740 0.001 0.000 0.186 159 N C 0.779 176.308 175.510 0.032 0.000 1.015 159 N CA 1.504 54.579 53.050 0.043 0.000 0.862 159 N CB -0.301 38.210 38.487 0.040 0.000 0.986 159 N HN 0.609 nan 8.380 nan 0.000 0.429 160 D N -1.382 119.037 120.400 0.031 0.000 2.349 160 D HA 0.099 4.739 4.640 0.001 0.000 0.224 160 D C 1.259 177.564 176.300 0.007 0.000 1.029 160 D CA 0.754 54.765 54.000 0.018 0.000 0.879 160 D CB -0.235 40.575 40.800 0.017 0.000 0.906 160 D HN 0.259 nan 8.370 nan 0.000 0.528 161 G N 0.229 109.035 108.800 0.010 0.000 2.234 161 G HA2 -0.288 3.673 3.960 0.001 0.000 0.235 161 G HA3 -0.288 3.673 3.960 0.001 0.000 0.235 161 G C 0.436 175.321 174.900 -0.025 0.000 0.997 161 G CA 0.303 45.401 45.100 -0.003 0.000 0.623 161 G HN 0.822 nan 8.290 nan 0.000 0.514 162 S N 0.669 116.344 115.700 -0.041 0.000 2.572 162 S HA 0.587 5.057 4.470 0.001 0.000 0.279 162 S C 0.318 174.836 174.600 -0.138 0.000 1.341 162 S CA 0.930 59.064 58.200 -0.110 0.000 1.043 162 S CB 1.589 64.706 63.200 -0.138 0.000 0.887 162 S HN 1.724 nan 8.310 nan 0.000 0.516 163 T N -0.462 113.957 114.554 -0.226 0.000 2.924 163 T HA 0.681 5.032 4.350 0.001 0.000 0.291 163 T C -1.399 173.078 174.700 -0.371 0.000 1.045 163 T CA -0.742 61.258 62.100 -0.167 0.000 1.015 163 T CB 0.751 69.584 68.868 -0.059 0.000 1.103 163 T HN 0.635 nan 8.240 nan 0.000 0.496 164 Y N 0.535 120.911 120.300 0.127 0.000 2.462 164 Y HA 0.629 5.179 4.550 0.001 0.000 0.346 164 Y C 0.039 176.009 175.900 0.116 0.000 0.976 164 Y CA -0.776 57.419 58.100 0.159 0.000 1.044 164 Y CB 2.424 41.074 38.460 0.316 0.000 1.230 164 Y HN 0.990 nan 8.280 nan 0.000 0.455 165 Q N 0.793 120.582 119.800 -0.018 0.000 2.435 165 Q HA 0.789 5.130 4.340 0.001 0.000 0.282 165 Q C -1.871 173.711 176.000 -0.696 0.000 1.020 165 Q CA -0.912 54.637 55.803 -0.424 0.000 0.820 165 Q CB 2.532 31.143 28.738 -0.211 0.000 1.436 165 Q HN 0.526 nan 8.270 nan 0.000 0.395 166 S N 0.774 115.791 115.700 -1.139 0.000 2.541 166 S HA 0.334 4.805 4.470 0.001 0.000 0.280 166 S C -1.786 172.540 174.600 -0.455 0.000 1.112 166 S CA -0.609 57.129 58.200 -0.769 0.000 0.925 166 S CB 1.667 64.358 63.200 -0.848 0.000 1.067 166 S HN 0.710 nan 8.310 nan 0.000 0.479 167 D N 3.165 123.447 120.400 -0.197 0.000 2.295 167 D HA 0.231 4.872 4.640 0.001 0.000 0.248 167 D C 1.190 177.495 176.300 0.008 0.000 1.154 167 D CA -0.279 53.687 54.000 -0.057 0.000 0.857 167 D CB 0.835 41.613 40.800 -0.037 0.000 1.117 167 D HN 0.557 nan 8.370 nan 0.000 0.468 168 L N 2.721 123.970 121.223 0.043 0.000 2.456 168 L HA -0.115 4.226 4.340 0.001 0.000 0.224 168 L C 2.054 179.063 176.870 0.230 0.000 1.148 168 L CA 0.689 55.600 54.840 0.119 0.000 0.825 168 L CB -0.349 41.730 42.059 0.034 0.000 0.937 168 L HN 0.373 nan 8.230 nan 0.000 0.450 169 S N -1.658 114.135 115.700 0.155 0.000 2.593 169 S HA 0.105 4.576 4.470 0.001 0.000 0.217 169 S C 0.620 175.287 174.600 0.112 0.000 0.966 169 S CA -0.190 58.105 58.200 0.158 0.000 0.914 169 S CB 0.052 63.315 63.200 0.104 0.000 0.776 169 S HN 0.328 nan 8.310 nan 0.000 0.523 170 K N 0.608 121.071 120.400 0.105 0.000 2.400 170 K HA 0.458 4.778 4.320 0.001 0.000 0.246 170 K C -0.934 175.743 176.600 0.129 0.000 0.995 170 K CA -0.950 55.381 56.287 0.074 0.000 0.840 170 K CB 1.640 34.157 32.500 0.028 0.000 1.293 170 K HN -0.039 nan 8.250 nan 0.000 0.445 171 K N 1.137 121.595 120.400 0.096 0.000 2.258 171 K HA 0.111 4.432 4.320 0.001 0.000 0.264 171 K C -0.500 176.196 176.600 0.159 0.000 1.007 171 K CA -0.372 56.009 56.287 0.157 0.000 0.941 171 K CB 0.358 32.850 32.500 -0.014 0.000 0.966 171 K HN 0.429 nan 8.250 nan 0.000 0.480 172 F N 2.703 122.732 119.950 0.131 0.000 2.629 172 F HA -0.063 4.464 4.527 0.001 0.000 0.377 172 F C 0.074 175.804 175.800 -0.117 0.000 1.101 172 F CA 0.425 58.427 58.000 0.003 0.000 1.301 172 F CB 0.408 39.382 39.000 -0.043 0.000 1.062 172 F HN 0.528 nan 8.300 nan 0.000 0.583 173 E N 6.500 126.148 120.200 -0.920 0.000 1.791 173 E HA -0.047 4.304 4.350 0.001 0.000 0.263 173 E C 0.080 176.339 176.600 -0.567 0.000 1.213 173 E CA 0.047 56.108 56.400 -0.565 0.000 0.991 173 E CB 0.012 29.475 29.700 -0.395 0.000 1.068 173 E HN 0.738 nan 8.360 nan 0.000 0.417 174 Y N 1.749 121.996 120.300 -0.089 0.000 2.224 174 Y HA -0.250 4.300 4.550 0.001 0.000 0.289 174 Y C 2.112 178.099 175.900 0.145 0.000 1.146 174 Y CA 1.854 60.065 58.100 0.184 0.000 1.182 174 Y CB -0.346 38.248 38.460 0.224 0.000 0.983 174 Y HN 0.584 nan 8.280 nan 0.000 0.524 175 N N -0.821 118.011 118.700 0.220 0.000 2.519 175 N HA -0.128 4.612 4.740 0.001 0.000 0.186 175 N C 0.842 176.468 175.510 0.193 0.000 1.062 175 N CA 1.430 54.581 53.050 0.169 0.000 0.910 175 N CB -0.358 38.191 38.487 0.102 0.000 0.958 175 N HN 0.292 nan 8.380 nan 0.000 0.445 176 T N -3.800 110.866 114.554 0.186 0.000 3.231 176 T HA 0.137 4.488 4.350 0.001 0.000 0.292 176 T C -0.019 174.867 174.700 0.311 0.000 1.001 176 T CA -0.679 61.600 62.100 0.298 0.000 0.920 176 T CB -0.118 68.844 68.868 0.156 0.000 1.140 176 T HN 0.224 nan 8.240 nan 0.000 0.525 177 E N 2.287 122.690 120.200 0.339 0.000 2.502 177 E HA 0.065 4.416 4.350 0.001 0.000 0.261 177 E C -0.165 176.706 176.600 0.453 0.000 0.974 177 E CA -0.022 56.643 56.400 0.443 0.000 0.936 177 E CB 0.501 30.608 29.700 0.679 0.000 0.926 177 E HN 0.130 nan 8.360 nan 0.000 0.459 178 K N 4.136 124.734 120.400 0.331 0.000 2.090 178 K HA 0.365 4.686 4.320 0.001 0.000 0.250 178 K C -2.340 174.319 176.600 0.097 0.000 1.004 178 K CA -2.136 54.303 56.287 0.252 0.000 0.919 178 K CB 0.271 32.929 32.500 0.264 0.000 1.045 178 K HN 0.401 nan 8.250 nan 0.000 0.471 179 P HA 0.111 nan 4.420 nan 0.000 0.268 179 P C -2.364 174.778 177.300 -0.264 0.000 1.208 179 P CA -0.852 62.160 63.100 -0.147 0.000 0.777 179 P CB -0.270 31.446 31.700 0.027 0.000 0.875 180 P HA 0.048 nan 4.420 nan 0.000 0.268 180 P C -0.388 176.820 177.300 -0.154 0.000 1.208 180 P CA 0.476 63.420 63.100 -0.260 0.000 0.777 180 P CB 0.141 31.738 31.700 -0.171 0.000 0.875 181 I N -1.366 119.106 120.570 -0.163 0.000 2.910 181 I HA 0.515 4.686 4.170 0.001 0.000 0.310 181 I C -0.322 175.751 176.117 -0.073 0.000 1.043 181 I CA -1.177 60.059 61.300 -0.108 0.000 1.053 181 I CB 1.735 39.642 38.000 -0.155 0.000 1.242 181 I HN 0.036 nan 8.210 nan 0.000 0.452 182 N N 3.870 122.553 118.700 -0.029 0.000 2.411 182 N HA 0.225 4.966 4.740 0.001 0.000 0.259 182 N C 1.112 176.609 175.510 -0.023 0.000 1.103 182 N CA -0.200 52.840 53.050 -0.018 0.000 0.954 182 N CB 1.792 40.283 38.487 0.007 0.000 1.085 182 N HN 0.808 nan 8.380 nan 0.000 0.485 183 I N -0.449 120.094 120.570 -0.044 0.000 2.614 183 I HA -0.169 4.002 4.170 0.001 0.000 0.258 183 I C 1.030 177.149 176.117 0.003 0.000 1.189 183 I CA 1.187 62.461 61.300 -0.044 0.000 1.462 183 I CB -0.157 37.785 38.000 -0.098 0.000 1.092 183 I HN 0.191 nan 8.210 nan 0.000 0.442 184 D N 0.902 121.310 120.400 0.013 0.000 2.363 184 D HA -0.145 4.496 4.640 0.001 0.000 0.226 184 D C 1.344 177.664 176.300 0.033 0.000 1.020 184 D CA 0.639 54.656 54.000 0.028 0.000 0.892 184 D CB -0.440 40.376 40.800 0.027 0.000 0.900 184 D HN 0.603 nan 8.370 nan 0.000 0.531 185 E N -0.316 119.904 120.200 0.033 0.000 2.501 185 E HA 0.230 4.581 4.350 0.001 0.000 0.201 185 E C 0.181 176.816 176.600 0.058 0.000 1.016 185 E CA -0.293 56.134 56.400 0.044 0.000 0.920 185 E CB 0.709 30.437 29.700 0.046 0.000 1.023 185 E HN 0.344 nan 8.360 nan 0.000 0.474 186 I N 2.023 122.627 120.570 0.057 0.000 2.396 186 I HA 0.016 4.186 4.170 0.001 0.000 0.289 186 I C 1.407 177.567 176.117 0.071 0.000 1.056 186 I CA 0.122 61.466 61.300 0.073 0.000 1.365 186 I CB 1.047 39.084 38.000 0.062 0.000 1.407 186 I HN -0.018 nan 8.210 nan 0.000 0.509 187 K N 4.336 124.780 120.400 0.074 0.000 2.044 187 K HA 0.016 4.337 4.320 0.001 0.000 0.204 187 K C 0.440 177.079 176.600 0.065 0.000 1.045 187 K CA 1.112 57.437 56.287 0.063 0.000 0.951 187 K CB 0.369 32.902 32.500 0.055 0.000 0.738 187 K HN 0.793 nan 8.250 nan 0.000 0.443 188 T N -1.636 112.964 114.554 0.075 0.000 2.894 188 T HA 0.542 4.893 4.350 0.001 0.000 0.309 188 T C -0.671 174.083 174.700 0.090 0.000 1.208 188 T CA -0.981 61.162 62.100 0.071 0.000 1.016 188 T CB 1.547 70.450 68.868 0.059 0.000 1.192 188 T HN 0.039 nan 8.240 nan 0.000 0.491 189 I N 2.083 122.695 120.570 0.070 0.000 2.478 189 I HA 0.454 4.625 4.170 0.001 0.000 0.287 189 I C -0.336 175.800 176.117 0.031 0.000 1.042 189 I CA -0.821 60.523 61.300 0.073 0.000 1.067 189 I CB 1.989 40.005 38.000 0.027 0.000 1.233 189 I HN 0.865 nan 8.210 nan 0.000 0.431 190 E N 5.917 126.168 120.200 0.086 0.000 2.238 190 E HA 0.864 5.215 4.350 0.001 0.000 0.267 190 E C -1.438 175.164 176.600 0.003 0.000 0.887 190 E CA -1.099 55.318 56.400 0.027 0.000 0.769 190 E CB 2.805 32.551 29.700 0.077 0.000 1.187 190 E HN 0.574 nan 8.360 nan 0.000 0.416 191 A N 3.081 125.809 122.820 -0.155 0.000 2.374 191 A HA 0.488 4.809 4.320 0.001 0.000 0.305 191 A C -0.976 176.372 177.584 -0.393 0.000 1.053 191 A CA -0.741 51.143 52.037 -0.255 0.000 0.726 191 A CB 1.402 20.260 19.000 -0.238 0.000 1.229 191 A HN 0.698 nan 8.150 nan 0.000 0.431 192 E N 1.786 121.626 120.200 -0.600 0.000 2.234 192 E HA 0.485 4.836 4.350 0.001 0.000 0.266 192 E C -1.323 175.030 176.600 -0.411 0.000 0.877 192 E CA -0.414 55.684 56.400 -0.502 0.000 0.758 192 E CB 2.255 31.634 29.700 -0.534 0.000 1.170 192 E HN 0.626 nan 8.360 nan 0.000 0.415 193 I N 3.340 123.719 120.570 -0.320 0.000 2.330 193 I HA 0.227 4.398 4.170 0.001 0.000 0.289 193 I C 0.172 176.156 176.117 -0.221 0.000 1.001 193 I CA -0.772 60.360 61.300 -0.279 0.000 1.193 193 I CB 0.862 38.665 38.000 -0.329 0.000 1.345 193 I HN 0.375 nan 8.210 nan 0.000 0.461 194 N N 0.000 118.639 118.700 -0.102 0.000 1.763 194 N HA 0.000 4.741 4.740 0.001 0.000 0.220 194 N CA 0.000 53.067 53.050 0.028 0.000 0.885 194 N CB 0.000 38.516 38.487 0.048 0.000 1.341 194 N HN 0.000 nan 8.380 nan 0.000 0.667