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 2p6w_1_A DATA FIRST_RESID 4 DATA SEQUENCE PCITILSGHF PKETIYARKT KELVEEYCSI HGYNFYYEES EPLETEEHAL DATA SEQUENCE HFRRSWIIQQ AAEKFPSTEW FLWLDSDVYV NPKNKNKPIT SFIDLSDPNI DATA SEQUENCE LYHTFHEAPW GSYPINTGVK FVHKDALEIE KIVWSLRNEA PWNTFPYEQK DATA SEQUENCE TVYEYVFPRI PGRYIVHDPY TLNCIVKAYP EHVKDALFVH MCGTSRAERD DATA SEQUENCE EHMEMV 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 4 P HA 0.000 nan 4.420 nan 0.000 0.216 4 P C 0.000 177.405 177.300 0.176 0.000 1.155 4 P CA 0.000 63.215 63.100 0.193 0.000 0.800 4 P CB 0.000 31.905 31.700 0.342 0.000 0.726 5 C N 1.624 120.995 119.300 0.118 0.000 2.624 5 C HA 0.545 5.007 4.460 0.003 0.000 0.397 5 C C 0.414 175.430 174.990 0.043 0.000 1.331 5 C CA -0.211 58.852 59.018 0.075 0.000 1.716 5 C CB -2.300 25.447 27.740 0.012 0.000 2.452 5 C HN 0.310 nan 8.230 nan 0.000 0.586 6 I N 5.867 126.476 120.570 0.066 0.000 2.441 6 I HA 0.332 4.504 4.170 0.003 0.000 0.295 6 I C 0.282 176.338 176.117 -0.102 0.000 0.994 6 I CA 0.103 61.377 61.300 -0.045 0.000 1.144 6 I CB 2.086 39.948 38.000 -0.230 0.000 1.314 6 I HN 0.515 nan 8.210 nan 0.000 0.445 7 T N 6.753 121.201 114.554 -0.175 0.000 2.791 7 T HA 0.546 4.898 4.350 0.003 0.000 0.288 7 T C -0.073 174.640 174.700 0.022 0.000 0.999 7 T CA -0.348 61.675 62.100 -0.129 0.000 0.952 7 T CB 0.648 69.423 68.868 -0.155 0.000 0.938 7 T HN 0.243 nan 8.240 nan 0.000 0.444 8 I N 5.208 125.835 120.570 0.095 0.000 2.428 8 I HA 0.491 4.663 4.170 0.003 0.000 0.289 8 I C -0.058 176.196 176.117 0.228 0.000 1.019 8 I CA -0.799 60.585 61.300 0.140 0.000 1.351 8 I CB 0.915 39.029 38.000 0.191 0.000 1.412 8 I HN 0.477 nan 8.210 nan 0.000 0.513 9 L N 3.455 124.768 121.223 0.149 0.000 2.371 9 L HA 0.916 5.258 4.340 0.003 0.000 0.262 9 L C -0.447 176.346 176.870 -0.128 0.000 1.006 9 L CA -0.285 54.644 54.840 0.147 0.000 0.818 9 L CB 2.064 44.323 42.059 0.333 0.000 1.354 9 L HN 0.576 nan 8.230 nan 0.000 0.415 10 S N 0.271 115.876 115.700 -0.160 0.000 2.755 10 S HA 0.979 5.451 4.470 0.003 0.000 0.286 10 S C -0.971 173.406 174.600 -0.371 0.000 1.207 10 S CA -0.008 57.875 58.200 -0.527 0.000 0.892 10 S CB 1.523 64.575 63.200 -0.248 0.000 1.240 10 S HN 1.538 nan 8.310 nan 0.000 0.525 11 G N -0.225 108.287 108.800 -0.480 0.000 2.387 11 G HA2 0.541 4.503 3.960 0.003 0.000 0.294 11 G HA3 0.541 4.503 3.960 0.003 0.000 0.294 11 G C -2.155 172.583 174.900 -0.270 0.000 1.509 11 G CA -0.403 44.236 45.100 -0.769 0.000 0.806 11 G HN 0.960 nan 8.290 nan 0.000 0.546 12 H N -1.093 117.796 119.070 -0.302 0.000 3.112 12 H HA 0.647 5.204 4.556 0.001 0.000 0.347 12 H C -2.209 173.200 175.328 0.136 0.000 1.188 12 H CA -0.567 55.496 56.048 0.025 0.000 1.240 12 H CB 1.890 31.705 29.762 0.088 0.000 1.920 12 H HN 0.722 nan 8.280 nan 0.000 0.535 13 F N 5.703 125.459 119.950 -0.323 0.000 2.569 13 F HA 0.621 5.152 4.527 0.007 0.000 0.312 13 F C -2.698 173.014 175.800 -0.147 0.000 1.109 13 F CA -1.689 56.246 58.000 -0.109 0.000 0.919 13 F CB 1.851 40.793 39.000 -0.097 0.000 1.211 13 F HN 0.374 nan 8.300 nan 0.000 0.446 14 P HA 0.290 nan 4.420 nan 0.000 0.284 14 P C -0.672 176.446 177.300 -0.303 0.000 1.287 14 P CA -0.578 61.910 63.100 -1.021 0.000 0.824 14 P CB 1.326 32.473 31.700 -0.921 0.000 1.180 15 K N -0.208 120.030 120.400 -0.270 0.000 2.439 15 K HA -0.070 4.252 4.320 0.003 0.000 0.197 15 K C 0.879 177.419 176.600 -0.099 0.000 1.041 15 K CA 1.139 57.370 56.287 -0.093 0.000 0.970 15 K CB -0.236 32.236 32.500 -0.047 0.000 0.773 15 K HN 0.137 nan 8.250 nan 0.000 0.479 16 E N 1.222 121.345 120.200 -0.129 0.000 2.418 16 E HA -0.007 4.345 4.350 0.003 0.000 0.197 16 E C -0.253 176.293 176.600 -0.089 0.000 1.026 16 E CA 0.639 56.983 56.400 -0.093 0.000 0.862 16 E CB 0.120 29.770 29.700 -0.084 0.000 0.799 16 E HN 0.186 nan 8.360 nan 0.000 0.518 17 T N 1.986 116.467 114.554 -0.121 0.000 2.743 17 T HA 0.057 4.409 4.350 0.003 0.000 0.290 17 T C 1.209 175.740 174.700 -0.282 0.000 0.908 17 T CA -0.298 61.685 62.100 -0.195 0.000 1.092 17 T CB 0.373 69.079 68.868 -0.271 0.000 0.882 17 T HN -0.032 nan 8.240 nan 0.000 0.531 18 I N 3.001 123.481 120.570 -0.150 0.000 2.179 18 I HA -0.147 4.024 4.170 0.003 0.000 0.242 18 I C 2.299 178.349 176.117 -0.112 0.000 1.088 18 I CA 1.692 62.932 61.300 -0.100 0.000 1.357 18 I CB -1.144 36.843 38.000 -0.022 0.000 1.051 18 I HN 0.780 nan 8.210 nan 0.000 0.409 19 Y N 1.635 121.894 120.300 -0.067 0.000 2.207 19 Y HA -0.061 4.491 4.550 0.005 0.000 0.287 19 Y C 2.432 178.279 175.900 -0.089 0.000 1.156 19 Y CA 1.216 59.277 58.100 -0.065 0.000 1.182 19 Y CB -1.238 37.202 38.460 -0.033 0.000 0.979 19 Y HN 0.020 nan 8.280 nan 0.000 0.521 20 A N 1.067 123.392 122.820 -0.825 0.000 1.970 20 A HA -0.060 4.262 4.320 0.003 0.000 0.216 20 A C 2.431 179.875 177.584 -0.233 0.000 1.170 20 A CA 1.083 52.764 52.037 -0.593 0.000 0.645 20 A CB -0.759 17.540 19.000 -1.167 0.000 0.816 20 A HN 0.536 nan 8.150 nan 0.000 0.447 21 R N 0.146 120.514 120.500 -0.220 0.000 2.081 21 R HA -0.145 4.197 4.340 0.003 0.000 0.235 21 R C 1.990 178.225 176.300 -0.108 0.000 1.131 21 R CA 1.930 57.949 56.100 -0.134 0.000 0.960 21 R CB -0.195 30.040 30.300 -0.108 0.000 0.856 21 R HN 0.507 nan 8.270 nan 0.000 0.436 22 K N -0.656 119.697 120.400 -0.079 0.000 2.062 22 K HA -0.089 4.233 4.320 0.003 0.000 0.205 22 K C 2.180 178.758 176.600 -0.036 0.000 1.051 22 K CA 1.864 58.118 56.287 -0.056 0.000 0.941 22 K CB -0.173 32.301 32.500 -0.043 0.000 0.719 22 K HN 0.393 nan 8.250 nan 0.000 0.440 23 T N 0.131 114.694 114.554 0.015 0.000 2.746 23 T HA -0.188 4.164 4.350 0.003 0.000 0.267 23 T C 1.951 176.659 174.700 0.013 0.000 1.039 23 T CA 1.258 63.403 62.100 0.074 0.000 1.142 23 T CB -0.162 68.808 68.868 0.170 0.000 0.866 23 T HN 0.147 nan 8.240 nan 0.000 0.444 24 K N 1.240 121.616 120.400 -0.039 0.000 2.020 24 K HA -0.238 4.084 4.320 0.003 0.000 0.212 24 K C 2.376 178.851 176.600 -0.208 0.000 1.050 24 K CA 2.027 58.221 56.287 -0.156 0.000 0.929 24 K CB -0.280 31.947 32.500 -0.455 0.000 0.714 24 K HN 0.565 nan 8.250 nan 0.000 0.443 25 E N 0.534 120.639 120.200 -0.159 0.000 2.070 25 E HA -0.205 4.147 4.350 0.003 0.000 0.197 25 E C 2.138 178.661 176.600 -0.129 0.000 1.004 25 E CA 1.590 57.906 56.400 -0.140 0.000 0.805 25 E CB -0.101 29.543 29.700 -0.094 0.000 0.744 25 E HN 0.332 nan 8.360 nan 0.000 0.451 26 L N 0.301 121.480 121.223 -0.074 0.000 2.093 26 L HA -0.150 4.192 4.340 0.003 0.000 0.208 26 L C 2.450 179.308 176.870 -0.021 0.000 1.085 26 L CA 0.607 55.439 54.840 -0.013 0.000 0.755 26 L CB -0.373 41.720 42.059 0.057 0.000 0.904 26 L HN 0.070 nan 8.230 nan 0.000 0.435 27 V N -0.012 119.841 119.914 -0.101 0.000 2.358 27 V HA -0.286 3.836 4.120 0.003 0.000 0.246 27 V C 2.449 178.270 176.094 -0.455 0.000 1.047 27 V CA 1.964 64.163 62.300 -0.168 0.000 1.035 27 V CB -0.463 31.269 31.823 -0.152 0.000 0.658 27 V HN 0.474 nan 8.190 nan 0.000 0.452 28 E N 0.170 119.881 120.200 -0.815 0.000 2.085 28 E HA -0.289 4.063 4.350 0.003 0.000 0.194 28 E C 2.301 178.715 176.600 -0.309 0.000 0.994 28 E CA 1.680 57.565 56.400 -0.859 0.000 0.801 28 E CB -0.144 29.198 29.700 -0.597 0.000 0.743 28 E HN 0.704 nan 8.360 nan 0.000 0.453 29 E N -0.610 119.487 120.200 -0.172 0.000 2.051 29 E HA -0.254 4.098 4.350 0.003 0.000 0.192 29 E C 1.984 178.578 176.600 -0.009 0.000 0.991 29 E CA 1.233 57.592 56.400 -0.069 0.000 0.799 29 E CB -0.300 29.385 29.700 -0.026 0.000 0.748 29 E HN 0.399 nan 8.360 nan 0.000 0.449 30 Y N 1.001 121.269 120.300 -0.053 0.000 2.165 30 Y HA -0.292 4.259 4.550 0.003 0.000 0.286 30 Y C 2.393 178.366 175.900 0.122 0.000 1.155 30 Y CA 1.751 59.897 58.100 0.077 0.000 1.164 30 Y CB -0.616 37.930 38.460 0.144 0.000 0.978 30 Y HN 0.201 nan 8.280 nan 0.000 0.513 31 C N -0.068 119.260 119.300 0.047 0.000 2.413 31 C HA -0.201 4.261 4.460 0.003 0.000 0.276 31 C C 3.160 178.067 174.990 -0.140 0.000 1.248 31 C CA 1.631 60.665 59.018 0.026 0.000 1.742 31 C CB -1.625 26.174 27.740 0.097 0.000 2.017 31 C HN 0.803 nan 8.230 nan 0.000 0.481 32 S N 1.031 116.650 115.700 -0.134 0.000 2.382 32 S HA -0.103 4.369 4.470 0.003 0.000 0.228 32 S C 1.618 176.069 174.600 -0.249 0.000 1.027 32 S CA 1.584 59.696 58.200 -0.147 0.000 0.991 32 S CB -0.753 62.385 63.200 -0.103 0.000 0.823 32 S HN 0.640 nan 8.310 nan 0.000 0.469 33 I N 1.073 121.433 120.570 -0.350 0.000 2.286 33 I HA -0.142 4.030 4.170 0.003 0.000 0.248 33 I C 2.213 177.850 176.117 -0.800 0.000 1.115 33 I CA 1.379 62.344 61.300 -0.559 0.000 1.392 33 I CB -0.358 37.258 38.000 -0.639 0.000 1.065 33 I HN 0.432 nan 8.210 nan 0.000 0.418 34 H N -0.194 118.527 119.070 -0.583 0.000 2.652 34 H HA 0.269 4.827 4.556 0.003 0.000 0.274 34 H C 1.512 176.396 175.328 -0.740 0.000 1.021 34 H CA 0.837 56.421 56.048 -0.774 0.000 1.187 34 H CB 0.901 29.877 29.762 -1.310 0.000 1.505 34 H HN 0.396 nan 8.280 nan 0.000 0.530 35 G N 1.093 109.633 108.800 -0.433 0.000 2.136 35 G HA2 -0.281 3.681 3.960 0.003 0.000 0.242 35 G HA3 -0.281 3.681 3.960 0.003 0.000 0.242 35 G C -0.469 174.352 174.900 -0.133 0.000 0.989 35 G CA -0.161 44.801 45.100 -0.230 0.000 0.682 35 G HN 0.234 nan 8.290 nan 0.000 0.522 36 Y N 0.703 120.980 120.300 -0.038 0.000 2.326 36 Y HA 0.443 4.995 4.550 0.003 0.000 0.333 36 Y C 1.148 176.988 175.900 -0.100 0.000 1.240 36 Y CA -1.082 56.990 58.100 -0.046 0.000 1.365 36 Y CB 0.355 38.818 38.460 0.005 0.000 1.289 36 Y HN 0.266 nan 8.280 nan 0.000 0.548 37 N N 0.959 119.622 118.700 -0.061 0.000 2.503 37 N HA 0.341 5.083 4.740 0.003 0.000 0.267 37 N C -1.563 173.863 175.510 -0.139 0.000 1.214 37 N CA -0.360 52.422 53.050 -0.447 0.000 0.959 37 N CB 0.614 38.278 38.487 -1.372 0.000 1.142 37 N HN 0.422 nan 8.380 nan 0.000 0.455 38 F N 2.238 122.046 119.950 -0.237 0.000 2.536 38 F HA 0.385 4.914 4.527 0.002 0.000 0.322 38 F C -1.658 174.305 175.800 0.271 0.000 1.144 38 F CA -1.096 56.931 58.000 0.045 0.000 0.924 38 F CB 0.675 39.719 39.000 0.073 0.000 1.181 38 F HN 0.402 nan 8.300 nan 0.000 0.438 39 Y N 7.027 127.168 120.300 -0.266 0.000 2.341 39 Y HA 0.530 5.083 4.550 0.005 0.000 0.338 39 Y C -2.042 173.590 175.900 -0.447 0.000 0.965 39 Y CA -1.035 56.978 58.100 -0.146 0.000 1.108 39 Y CB 1.086 39.642 38.460 0.160 0.000 1.180 39 Y HN 0.596 nan 8.280 nan 0.000 0.458 40 Y N 4.957 124.513 120.300 -1.239 0.000 2.338 40 Y HA 0.375 4.926 4.550 0.001 0.000 0.333 40 Y C -1.013 174.530 175.900 -0.596 0.000 0.968 40 Y CA -1.046 56.598 58.100 -0.761 0.000 1.123 40 Y CB 1.223 39.323 38.460 -0.599 0.000 1.165 40 Y HN 0.673 nan 8.280 nan 0.000 0.452 41 E N 3.789 123.677 120.200 -0.520 0.000 2.152 41 E HA 0.194 4.546 4.350 0.003 0.000 0.285 41 E C -0.257 176.224 176.600 -0.198 0.000 1.043 41 E CA 0.290 56.583 56.400 -0.177 0.000 0.839 41 E CB 0.781 30.556 29.700 0.124 0.000 1.069 41 E HN 0.780 nan 8.360 nan 0.000 0.399 42 E N 1.965 122.161 120.200 -0.007 0.000 2.481 42 E HA 0.063 4.415 4.350 0.003 0.000 0.198 42 E C -0.059 176.655 176.600 0.190 0.000 1.027 42 E CA -0.059 56.420 56.400 0.132 0.000 0.900 42 E CB 0.433 30.249 29.700 0.192 0.000 0.993 42 E HN 0.561 nan 8.360 nan 0.000 0.482 43 S N 1.016 116.775 115.700 0.099 0.000 2.576 43 S HA 0.045 4.517 4.470 0.003 0.000 0.276 43 S C 0.171 174.652 174.600 -0.197 0.000 1.339 43 S CA -0.721 57.482 58.200 0.006 0.000 1.039 43 S CB 1.322 64.531 63.200 0.015 0.000 0.902 43 S HN 0.160 nan 8.310 nan 0.000 0.516 44 E N 2.157 122.000 120.200 -0.596 0.000 2.324 44 E HA 0.244 4.596 4.350 0.003 0.000 0.271 44 E C -2.291 173.985 176.600 -0.540 0.000 1.028 44 E CA -1.928 53.799 56.400 -1.123 0.000 0.890 44 E CB 0.126 28.917 29.700 -1.515 0.000 1.004 44 E HN 0.434 nan 8.360 nan 0.000 0.431 45 P HA -0.034 nan 4.420 nan 0.000 0.268 45 P C 0.266 177.396 177.300 -0.284 0.000 1.205 45 P CA 0.144 63.054 63.100 -0.316 0.000 0.771 45 P CB 0.633 32.199 31.700 -0.223 0.000 0.858 46 L N 0.913 121.972 121.223 -0.273 0.000 2.179 46 L HA -0.019 4.323 4.340 0.003 0.000 0.208 46 L C 0.771 177.545 176.870 -0.161 0.000 1.096 46 L CA 1.263 55.981 54.840 -0.202 0.000 0.779 46 L CB -0.254 41.690 42.059 -0.191 0.000 0.922 46 L HN 0.435 nan 8.230 nan 0.000 0.443 47 E N -0.148 119.954 120.200 -0.164 0.000 2.092 47 E HA 0.111 4.463 4.350 0.003 0.000 0.271 47 E C 0.395 176.906 176.600 -0.150 0.000 0.919 47 E CA -0.099 56.212 56.400 -0.149 0.000 0.760 47 E CB 1.076 30.675 29.700 -0.168 0.000 1.106 47 E HN 0.099 nan 8.360 nan 0.000 0.408 48 T N -0.711 113.770 114.554 -0.121 0.000 3.054 48 T HA 0.112 4.464 4.350 0.003 0.000 0.255 48 T C 0.486 175.141 174.700 -0.075 0.000 1.035 48 T CA -0.365 61.680 62.100 -0.092 0.000 0.941 48 T CB 0.152 68.984 68.868 -0.061 0.000 1.026 48 T HN 0.232 nan 8.240 nan 0.000 0.533 49 E N 1.620 121.758 120.200 -0.104 0.000 2.404 49 E HA 0.091 4.443 4.350 0.003 0.000 0.261 49 E C 1.090 177.621 176.600 -0.116 0.000 1.074 49 E CA -0.220 56.145 56.400 -0.058 0.000 0.917 49 E CB 0.888 30.615 29.700 0.045 0.000 0.965 49 E HN 0.428 nan 8.360 nan 0.000 0.433 50 E N 2.224 122.416 120.200 -0.014 0.000 2.086 50 E HA -0.320 4.032 4.350 0.003 0.000 0.200 50 E C 1.935 178.358 176.600 -0.296 0.000 1.012 50 E CA 1.781 58.154 56.400 -0.046 0.000 0.812 50 E CB -0.070 29.676 29.700 0.078 0.000 0.743 50 E HN 0.692 nan 8.360 nan 0.000 0.453 51 H N -0.339 118.440 119.070 -0.485 0.000 2.352 51 H HA -0.046 4.513 4.556 0.004 0.000 0.299 51 H C 1.887 177.126 175.328 -0.148 0.000 1.097 51 H CA 1.528 57.105 56.048 -0.784 0.000 1.311 51 H CB -0.701 28.864 29.762 -0.327 0.000 1.377 51 H HN 0.255 nan 8.280 nan 0.000 0.504 52 A N 1.879 124.164 122.820 -0.892 0.000 1.930 52 A HA 0.014 4.336 4.320 0.003 0.000 0.217 52 A C 2.931 180.468 177.584 -0.077 0.000 1.175 52 A CA 1.048 52.786 52.037 -0.498 0.000 0.627 52 A CB -0.822 17.808 19.000 -0.617 0.000 0.815 52 A HN 0.370 nan 8.150 nan 0.000 0.443 53 L N -1.403 119.751 121.223 -0.115 0.000 2.046 53 L HA -0.217 4.125 4.340 0.003 0.000 0.208 53 L C 2.753 179.647 176.870 0.040 0.000 1.077 53 L CA 1.687 56.516 54.840 -0.018 0.000 0.747 53 L CB -0.721 41.332 42.059 -0.011 0.000 0.896 53 L HN 0.580 nan 8.230 nan 0.000 0.432 54 H N -0.133 118.904 119.070 -0.055 0.000 2.353 54 H HA -0.167 4.391 4.556 0.003 0.000 0.300 54 H C 2.162 177.447 175.328 -0.072 0.000 1.090 54 H CA 1.772 57.791 56.048 -0.048 0.000 1.327 54 H CB -0.003 29.727 29.762 -0.053 0.000 1.383 54 H HN 0.230 nan 8.280 nan 0.000 0.508 55 F N 0.927 120.953 119.950 0.126 0.000 2.451 55 F HA -0.019 4.510 4.527 0.003 0.000 0.299 55 F C 2.833 178.773 175.800 0.233 0.000 1.101 55 F CA 0.588 58.712 58.000 0.206 0.000 1.436 55 F CB -0.182 38.955 39.000 0.228 0.000 1.074 55 F HN 0.061 nan 8.300 nan 0.000 0.553 56 R N 1.230 121.889 120.500 0.263 0.000 2.159 56 R HA -0.205 4.137 4.340 0.003 0.000 0.237 56 R C 2.490 178.653 176.300 -0.228 0.000 1.131 56 R CA 1.531 57.631 56.100 0.000 0.000 0.982 56 R CB -0.197 30.077 30.300 -0.044 0.000 0.868 56 R HN 0.335 nan 8.270 nan 0.000 0.453 57 R N -0.797 119.403 120.500 -0.500 0.000 2.139 57 R HA -0.076 4.266 4.340 0.003 0.000 0.243 57 R C 1.545 177.545 176.300 -0.500 0.000 1.145 57 R CA 1.981 57.481 56.100 -1.000 0.000 0.976 57 R CB -0.437 28.701 30.300 -1.937 0.000 0.866 57 R HN 0.032 nan 8.270 nan 0.000 0.449 58 S N -0.270 115.288 115.700 -0.237 0.000 2.527 58 S HA -0.043 4.429 4.470 0.003 0.000 0.222 58 S C 0.944 175.431 174.600 -0.189 0.000 0.985 58 S CA 0.582 58.732 58.200 -0.083 0.000 0.921 58 S CB -0.172 63.133 63.200 0.176 0.000 0.772 58 S HN 0.570 nan 8.310 nan 0.000 0.529 59 W N 1.825 122.717 121.300 -0.681 0.000 2.574 59 W HA 0.244 4.906 4.660 0.003 0.000 0.282 59 W C 1.385 177.564 176.519 -0.567 0.000 1.197 59 W CA 0.291 57.044 57.345 -0.985 0.000 1.376 59 W CB -0.204 28.180 29.460 -1.794 0.000 1.091 59 W HN 0.122 nan 8.180 nan 0.000 0.569 60 I N 0.733 121.153 120.570 -0.250 0.000 2.361 60 I HA -0.308 3.864 4.170 0.003 0.000 0.251 60 I C 2.445 178.350 176.117 -0.355 0.000 1.133 60 I CA 1.364 62.528 61.300 -0.227 0.000 1.413 60 I CB -0.647 37.435 38.000 0.137 0.000 1.073 60 I HN 0.040 nan 8.210 nan 0.000 0.424 61 I N 0.669 121.049 120.570 -0.317 0.000 2.264 61 I HA -0.381 3.791 4.170 0.003 0.000 0.248 61 I C 2.654 178.429 176.117 -0.571 0.000 1.111 61 I CA 1.644 62.711 61.300 -0.389 0.000 1.382 61 I CB -0.081 37.707 38.000 -0.353 0.000 1.060 61 I HN 0.368 nan 8.210 nan 0.000 0.418 62 Q N -0.000 119.446 119.800 -0.590 0.000 2.124 62 Q HA -0.257 4.085 4.340 0.003 0.000 0.202 62 Q C 2.176 177.812 176.000 -0.607 0.000 0.977 62 Q CA 1.336 56.797 55.803 -0.571 0.000 0.850 62 Q CB 0.029 28.435 28.738 -0.554 0.000 0.901 62 Q HN 0.538 nan 8.270 nan 0.000 0.429 63 Q N -0.106 119.224 119.800 -0.783 0.000 2.061 63 Q HA -0.176 4.166 4.340 0.003 0.000 0.204 63 Q C 2.062 177.504 176.000 -0.931 0.000 0.984 63 Q CA 1.591 56.879 55.803 -0.857 0.000 0.846 63 Q CB -0.428 27.721 28.738 -0.982 0.000 0.902 63 Q HN 0.505 nan 8.270 nan 0.000 0.421 64 A N 1.106 123.402 122.820 -0.873 0.000 1.902 64 A HA -0.057 4.265 4.320 0.003 0.000 0.217 64 A C 2.352 179.964 177.584 0.047 0.000 1.181 64 A CA 1.834 53.646 52.037 -0.376 0.000 0.623 64 A CB -0.631 18.386 19.000 0.028 0.000 0.818 64 A HN 0.374 nan 8.150 nan 0.000 0.443 65 A N -0.374 122.388 122.820 -0.098 0.000 1.933 65 A HA -0.169 4.153 4.320 0.003 0.000 0.218 65 A C 2.019 179.591 177.584 -0.020 0.000 1.175 65 A CA 1.787 53.865 52.037 0.068 0.000 0.628 65 A CB -0.507 18.375 19.000 -0.196 0.000 0.814 65 A HN 0.675 nan 8.150 nan 0.000 0.444 66 E N -0.401 119.693 120.200 -0.178 0.000 2.077 66 E HA -0.251 4.101 4.350 0.003 0.000 0.193 66 E C 1.991 178.478 176.600 -0.188 0.000 0.989 66 E CA 1.571 57.867 56.400 -0.174 0.000 0.800 66 E CB -0.053 29.513 29.700 -0.223 0.000 0.746 66 E HN 0.425 nan 8.360 nan 0.000 0.452 67 K N -0.293 119.936 120.400 -0.284 0.000 2.103 67 K HA -0.054 4.268 4.320 0.003 0.000 0.204 67 K C -0.127 176.072 176.600 -0.669 0.000 1.052 67 K CA 0.963 56.945 56.287 -0.508 0.000 0.945 67 K CB 0.066 32.199 32.500 -0.613 0.000 0.722 67 K HN 0.052 nan 8.250 nan 0.000 0.443 68 F N 1.092 121.073 119.950 0.050 0.000 2.531 68 F HA 0.336 4.865 4.527 0.002 0.000 0.333 68 F C -1.908 173.922 175.800 0.051 0.000 1.292 68 F CA -2.409 55.626 58.000 0.059 0.000 1.184 68 F CB 1.592 40.636 39.000 0.073 0.000 1.426 68 F HN -0.005 nan 8.300 nan 0.000 0.559 69 P HA -0.095 nan 4.420 nan 0.000 0.225 69 P C 1.083 178.428 177.300 0.076 0.000 1.148 69 P CA 1.025 64.180 63.100 0.092 0.000 0.779 69 P CB 0.353 32.074 31.700 0.036 0.000 0.780 70 S N -1.117 114.630 115.700 0.078 0.000 2.603 70 S HA 0.027 4.499 4.470 0.003 0.000 0.220 70 S C 0.730 175.310 174.600 -0.033 0.000 0.967 70 S CA 0.253 58.471 58.200 0.031 0.000 0.920 70 S CB -0.866 62.363 63.200 0.048 0.000 0.773 70 S HN 0.239 nan 8.310 nan 0.000 0.529 71 T N 2.919 117.424 114.554 -0.082 0.000 2.908 71 T HA 0.026 4.378 4.350 0.003 0.000 0.301 71 T C 1.019 175.495 174.700 -0.374 0.000 1.019 71 T CA 0.400 62.303 62.100 -0.327 0.000 1.152 71 T CB 0.711 69.093 68.868 -0.809 0.000 0.966 71 T HN 0.392 nan 8.240 nan 0.000 0.540 72 E N 1.387 121.375 120.200 -0.354 0.000 2.162 72 E HA 0.071 4.423 4.350 0.003 0.000 0.193 72 E C -0.255 175.904 176.600 -0.735 0.000 0.953 72 E CA 0.334 56.446 56.400 -0.481 0.000 0.849 72 E CB 0.405 29.959 29.700 -0.243 0.000 0.810 72 E HN 0.617 nan 8.360 nan 0.000 0.470 73 W N 0.380 121.494 121.300 -0.310 0.000 2.600 73 W HA 0.409 5.071 4.660 0.003 0.000 0.325 73 W C -0.986 175.364 176.519 -0.280 0.000 1.034 73 W CA -0.781 56.480 57.345 -0.139 0.000 1.226 73 W CB 0.887 30.402 29.460 0.090 0.000 1.379 73 W HN -0.149 nan 8.180 nan 0.000 0.466 74 F N 4.279 124.393 119.950 0.273 0.000 2.404 74 F HA 0.485 5.013 4.527 0.003 0.000 0.339 74 F C -0.073 175.829 175.800 0.170 0.000 1.105 74 F CA -0.998 57.102 58.000 0.167 0.000 1.087 74 F CB 1.024 40.084 39.000 0.100 0.000 1.143 74 F HN -0.041 nan 8.300 nan 0.000 0.491 75 L N 5.398 126.725 121.223 0.173 0.000 2.345 75 L HA 0.336 4.678 4.340 0.003 0.000 0.274 75 L C -1.157 175.697 176.870 -0.026 0.000 0.999 75 L CA -0.774 53.986 54.840 -0.133 0.000 0.849 75 L CB 0.728 42.509 42.059 -0.464 0.000 1.220 75 L HN 0.699 nan 8.230 nan 0.000 0.422 76 W N 7.850 129.096 121.300 -0.090 0.000 2.287 76 W HA 0.480 5.142 4.660 0.002 0.000 0.313 76 W C -1.856 174.560 176.519 -0.173 0.000 1.267 76 W CA -0.651 56.654 57.345 -0.067 0.000 1.201 76 W CB 1.061 30.514 29.460 -0.012 0.000 1.196 76 W HN 0.448 nan 8.180 nan 0.000 0.536 77 L N 6.495 126.993 121.223 -1.208 0.000 2.356 77 L HA 0.176 4.518 4.340 0.003 0.000 0.277 77 L C 0.113 176.238 176.870 -1.241 0.000 0.996 77 L CA -1.006 53.217 54.840 -1.028 0.000 0.822 77 L CB 1.594 43.221 42.059 -0.719 0.000 1.256 77 L HN 0.291 nan 8.230 nan 0.000 0.413 78 D N 0.672 120.695 120.400 -0.628 0.000 2.443 78 D HA -0.038 4.604 4.640 0.003 0.000 0.234 78 D C 1.217 177.441 176.300 -0.126 0.000 1.172 78 D CA 0.263 54.169 54.000 -0.157 0.000 0.878 78 D CB 1.079 41.893 40.800 0.023 0.000 1.204 78 D HN 0.626 nan 8.370 nan 0.000 0.453 79 S N -0.041 115.717 115.700 0.097 0.000 2.547 79 S HA -0.171 4.301 4.470 0.003 0.000 0.235 79 S C 0.652 175.437 174.600 0.309 0.000 0.980 79 S CA 0.741 59.062 58.200 0.202 0.000 0.941 79 S CB -0.346 63.051 63.200 0.328 0.000 0.763 79 S HN 0.554 nan 8.310 nan 0.000 0.532 80 D N 0.367 120.941 120.400 0.289 0.000 2.358 80 D HA 0.301 4.943 4.640 0.003 0.000 0.224 80 D C -0.167 176.252 176.300 0.199 0.000 1.123 80 D CA -0.363 53.802 54.000 0.275 0.000 0.833 80 D CB 0.292 41.221 40.800 0.216 0.000 0.946 80 D HN 0.234 nan 8.370 nan 0.000 0.505 81 V N 1.270 121.227 119.914 0.072 0.000 2.513 81 V HA 0.493 4.615 4.120 0.003 0.000 0.299 81 V C -0.707 175.437 176.094 0.083 0.000 1.035 81 V CA -0.971 61.307 62.300 -0.037 0.000 0.889 81 V CB 0.793 32.432 31.823 -0.306 0.000 0.988 81 V HN 0.299 nan 8.190 nan 0.000 0.440 82 Y N 1.935 122.243 120.300 0.014 0.000 2.665 82 Y HA 0.858 5.410 4.550 0.004 0.000 0.336 82 Y C -0.744 175.189 175.900 0.055 0.000 1.085 82 Y CA -1.577 56.539 58.100 0.027 0.000 1.096 82 Y CB 1.424 39.916 38.460 0.052 0.000 1.301 82 Y HN 0.230 nan 8.280 nan 0.000 0.493 83 V N 2.807 122.831 119.914 0.183 0.000 2.406 83 V HA 0.125 4.247 4.120 0.003 0.000 0.272 83 V C -0.058 176.091 176.094 0.091 0.000 1.043 83 V CA -0.688 61.605 62.300 -0.011 0.000 0.915 83 V CB 0.629 32.383 31.823 -0.115 0.000 0.988 83 V HN 0.765 nan 8.190 nan 0.000 0.466 84 N N 7.905 126.552 118.700 -0.089 0.000 2.417 84 N HA 0.066 4.808 4.740 0.003 0.000 0.272 84 N C -1.540 174.008 175.510 0.063 0.000 1.304 84 N CA -1.368 51.703 53.050 0.035 0.000 0.906 84 N CB 1.264 39.701 38.487 -0.082 0.000 1.135 84 N HN 0.271 nan 8.380 nan 0.000 0.483 85 P HA -0.205 nan 4.420 nan 0.000 0.217 85 P C 1.048 178.391 177.300 0.071 0.000 1.148 85 P CA 1.328 64.480 63.100 0.086 0.000 0.828 85 P CB 0.181 31.922 31.700 0.069 0.000 0.783 86 K N -0.367 120.071 120.400 0.063 0.000 2.209 86 K HA -0.114 4.208 4.320 0.003 0.000 0.204 86 K C 0.913 177.557 176.600 0.074 0.000 1.048 86 K CA 1.425 57.747 56.287 0.059 0.000 0.940 86 K CB -0.347 32.185 32.500 0.052 0.000 0.729 86 K HN 0.171 nan 8.250 nan 0.000 0.451 87 N N -0.137 118.606 118.700 0.071 0.000 2.200 87 N HA 0.016 4.758 4.740 0.003 0.000 0.224 87 N C 0.665 176.273 175.510 0.163 0.000 1.179 87 N CA -0.261 52.857 53.050 0.113 0.000 0.877 87 N CB 0.620 39.162 38.487 0.092 0.000 1.072 87 N HN 0.214 nan 8.380 nan 0.000 0.519 88 K N 0.362 120.865 120.400 0.173 0.000 2.280 88 K HA -0.060 4.262 4.320 0.003 0.000 0.202 88 K C 0.543 177.436 176.600 0.488 0.000 1.047 88 K CA 1.306 57.799 56.287 0.344 0.000 0.942 88 K CB -0.155 32.498 32.500 0.255 0.000 0.739 88 K HN 0.135 nan 8.250 nan 0.000 0.457 89 N N 0.470 119.350 118.700 0.301 0.000 2.383 89 N HA 0.028 4.770 4.740 0.003 0.000 0.192 89 N C -0.816 174.918 175.510 0.374 0.000 1.141 89 N CA 0.052 53.254 53.050 0.254 0.000 0.851 89 N CB 0.341 38.891 38.487 0.104 0.000 0.976 89 N HN 0.161 nan 8.380 nan 0.000 0.465 90 K N 1.586 122.226 120.400 0.399 0.000 2.206 90 K HA 0.327 4.649 4.320 0.003 0.000 0.264 90 K C -2.527 174.156 176.600 0.138 0.000 0.967 90 K CA -2.027 54.425 56.287 0.275 0.000 0.844 90 K CB 1.716 34.379 32.500 0.270 0.000 1.099 90 K HN -0.088 nan 8.250 nan 0.000 0.441 91 P HA 0.118 nan 4.420 nan 0.000 0.274 91 P C 0.554 177.957 177.300 0.171 0.000 1.246 91 P CA -0.268 62.702 63.100 -0.217 0.000 0.795 91 P CB 0.825 32.489 31.700 -0.059 0.000 1.006 92 I N 0.739 121.472 120.570 0.272 0.000 2.264 92 I HA -0.239 3.933 4.170 0.003 0.000 0.248 92 I C 2.142 178.362 176.117 0.172 0.000 1.111 92 I CA 2.256 63.709 61.300 0.255 0.000 1.382 92 I CB -0.857 37.259 38.000 0.193 0.000 1.060 92 I HN 0.452 nan 8.210 nan 0.000 0.418 93 T N -2.254 112.353 114.554 0.089 0.000 3.072 93 T HA -0.071 4.281 4.350 0.003 0.000 0.266 93 T C 1.772 176.441 174.700 -0.051 0.000 1.127 93 T CA 0.910 63.004 62.100 -0.009 0.000 1.107 93 T CB -0.481 68.390 68.868 0.004 0.000 0.910 93 T HN 0.457 nan 8.240 nan 0.000 0.513 94 S N 0.051 115.709 115.700 -0.071 0.000 2.522 94 S HA 0.151 4.623 4.470 0.003 0.000 0.227 94 S C 1.224 175.553 174.600 -0.451 0.000 0.986 94 S CA -0.111 57.921 58.200 -0.280 0.000 0.929 94 S CB -0.678 62.281 63.200 -0.402 0.000 0.769 94 S HN 0.524 nan 8.310 nan 0.000 0.529 95 F N 0.670 120.556 119.950 -0.107 0.000 2.712 95 F HA 0.571 5.100 4.527 0.004 0.000 0.297 95 F C 0.586 176.285 175.800 -0.167 0.000 1.114 95 F CA -0.539 57.385 58.000 -0.126 0.000 1.305 95 F CB 0.632 39.539 39.000 -0.155 0.000 1.086 95 F HN 0.164 nan 8.300 nan 0.000 0.599 96 I N -0.381 120.150 120.570 -0.066 0.000 2.752 96 I HA 0.266 4.438 4.170 0.003 0.000 0.295 96 I C -1.675 174.271 176.117 -0.286 0.000 1.219 96 I CA -0.866 60.275 61.300 -0.265 0.000 1.030 96 I CB 1.702 39.390 38.000 -0.520 0.000 1.259 96 I HN -0.277 nan 8.210 nan 0.000 0.423 97 D N 7.258 127.502 120.400 -0.260 0.000 2.347 97 D HA 0.287 4.929 4.640 0.003 0.000 0.235 97 D C 0.022 176.162 176.300 -0.266 0.000 1.149 97 D CA 0.041 53.933 54.000 -0.180 0.000 0.850 97 D CB 1.004 41.762 40.800 -0.069 0.000 1.061 97 D HN 0.528 nan 8.370 nan 0.000 0.487 98 L N 2.994 124.056 121.223 -0.268 0.000 2.741 98 L HA 0.072 4.414 4.340 0.003 0.000 0.237 98 L C 1.865 178.784 176.870 0.080 0.000 1.178 98 L CA -0.083 54.594 54.840 -0.272 0.000 0.973 98 L CB 0.002 41.750 42.059 -0.518 0.000 1.255 98 L HN 0.347 nan 8.230 nan 0.000 0.498 99 S N -2.606 113.134 115.700 0.066 0.000 2.496 99 S HA -0.064 4.408 4.470 0.003 0.000 0.224 99 S C 0.823 175.502 174.600 0.132 0.000 0.996 99 S CA -0.132 58.133 58.200 0.108 0.000 0.927 99 S CB -0.145 63.089 63.200 0.058 0.000 0.774 99 S HN 0.340 nan 8.310 nan 0.000 0.524 100 D N 3.742 124.229 120.400 0.145 0.000 2.346 100 D HA 0.202 4.844 4.640 0.003 0.000 0.260 100 D C -1.344 175.037 176.300 0.136 0.000 1.252 100 D CA -2.089 51.981 54.000 0.116 0.000 0.895 100 D CB 1.495 42.352 40.800 0.093 0.000 1.097 100 D HN 0.129 nan 8.370 nan 0.000 0.489 101 P HA -0.077 nan 4.420 nan 0.000 0.230 101 P C 0.742 178.009 177.300 -0.055 0.000 1.158 101 P CA 0.421 63.539 63.100 0.030 0.000 0.769 101 P CB 0.418 32.130 31.700 0.020 0.000 0.807 102 N N -0.379 118.306 118.700 -0.025 0.000 2.422 102 N HA 0.011 4.753 4.740 0.003 0.000 0.181 102 N C 0.423 175.900 175.510 -0.056 0.000 1.080 102 N CA 0.143 53.160 53.050 -0.055 0.000 0.893 102 N CB -0.193 38.269 38.487 -0.042 0.000 0.973 102 N HN -0.068 nan 8.380 nan 0.000 0.456 103 I N 1.813 122.384 120.570 0.002 0.000 2.441 103 I HA 0.047 4.219 4.170 0.003 0.000 0.287 103 I C 1.234 177.399 176.117 0.079 0.000 1.049 103 I CA 0.035 61.361 61.300 0.043 0.000 1.381 103 I CB 1.089 39.117 38.000 0.047 0.000 1.409 103 I HN 0.122 nan 8.210 nan 0.000 0.523 104 L N 6.133 127.416 121.223 0.101 0.000 2.470 104 L HA 0.156 4.498 4.340 0.003 0.000 0.219 104 L C -0.365 176.589 176.870 0.141 0.000 1.071 104 L CA 0.412 55.300 54.840 0.081 0.000 0.850 104 L CB 0.150 42.286 42.059 0.128 0.000 1.040 104 L HN 0.431 nan 8.230 nan 0.000 0.475 105 Y N -1.580 118.896 120.300 0.295 0.000 2.421 105 Y HA 0.410 4.962 4.550 0.003 0.000 0.339 105 Y C -0.698 175.272 175.900 0.116 0.000 0.996 105 Y CA -0.836 57.489 58.100 0.376 0.000 1.046 105 Y CB 1.411 40.127 38.460 0.426 0.000 1.226 105 Y HN -0.080 nan 8.280 nan 0.000 0.445 106 H N 0.869 120.236 119.070 0.495 0.000 2.511 106 H HA 0.593 5.151 4.556 0.003 0.000 0.328 106 H C -0.161 175.279 175.328 0.186 0.000 1.044 106 H CA -0.521 55.667 56.048 0.234 0.000 1.212 106 H CB 1.380 31.093 29.762 -0.082 0.000 1.428 106 H HN 0.678 nan 8.280 nan 0.000 0.483 107 T N -0.222 114.354 114.554 0.037 0.000 2.858 107 T HA 0.706 5.058 4.350 0.003 0.000 0.285 107 T C -0.895 173.422 174.700 -0.638 0.000 1.052 107 T CA -0.936 61.110 62.100 -0.091 0.000 1.009 107 T CB 1.422 70.498 68.868 0.346 0.000 1.241 107 T HN 0.232 nan 8.240 nan 0.000 0.542 108 F N 0.653 120.794 119.950 0.317 0.000 2.569 108 F HA 0.526 5.055 4.527 0.003 0.000 0.312 108 F C 0.386 176.271 175.800 0.142 0.000 1.109 108 F CA -1.065 57.038 58.000 0.172 0.000 0.919 108 F CB 1.484 40.544 39.000 0.100 0.000 1.211 108 F HN 1.007 nan 8.300 nan 0.000 0.446 109 H N -0.465 118.746 119.070 0.235 0.000 2.534 109 H HA 0.529 5.087 4.556 0.003 0.000 0.364 109 H C -0.278 175.173 175.328 0.206 0.000 1.328 109 H CA -0.645 55.495 56.048 0.153 0.000 1.415 109 H CB 0.757 30.562 29.762 0.072 0.000 1.573 109 H HN 0.710 nan 8.280 nan 0.000 0.601 110 E N -0.125 120.338 120.200 0.438 0.000 3.428 110 E HA 0.476 4.828 4.350 0.003 0.000 0.191 110 E C -0.662 176.215 176.600 0.461 0.000 0.980 110 E CA -0.731 55.936 56.400 0.446 0.000 1.305 110 E CB 0.425 30.314 29.700 0.315 0.000 1.105 110 E HN 0.692 nan 8.360 nan 0.000 0.455 111 A N 2.525 125.694 122.820 0.581 0.000 2.302 111 A HA 0.460 4.782 4.320 0.003 0.000 0.285 111 A C -1.695 175.952 177.584 0.106 0.000 1.105 111 A CA -1.420 50.725 52.037 0.180 0.000 0.816 111 A CB 0.273 19.224 19.000 -0.082 0.000 1.067 111 A HN 0.192 nan 8.150 nan 0.000 0.489 112 P HA 0.068 nan 4.420 nan 0.000 0.257 112 P C -0.013 177.011 177.300 -0.460 0.000 1.281 112 P CA 0.352 63.149 63.100 -0.504 0.000 0.826 112 P CB -0.065 31.216 31.700 -0.698 0.000 1.237 113 W N 0.280 121.621 121.300 0.068 0.000 3.077 113 W HA 0.292 4.954 4.660 0.004 0.000 0.266 113 W C 1.517 178.042 176.519 0.009 0.000 1.300 113 W CA -0.066 57.276 57.345 -0.005 0.000 1.586 113 W CB -0.253 29.134 29.460 -0.121 0.000 1.103 113 W HN -0.061 nan 8.180 nan 0.000 0.652 114 G N 0.506 109.424 108.800 0.197 0.000 2.574 114 G HA2 0.323 4.285 3.960 0.003 0.000 0.248 114 G HA3 0.323 4.285 3.960 0.003 0.000 0.248 114 G C 0.628 175.614 174.900 0.143 0.000 1.422 114 G CA 0.209 45.413 45.100 0.173 0.000 1.051 114 G HN 0.029 nan 8.290 nan 0.000 0.560 115 S N -2.731 113.066 115.700 0.162 0.000 2.817 115 S HA 0.353 4.825 4.470 0.003 0.000 0.262 115 S C -0.534 174.196 174.600 0.216 0.000 1.051 115 S CA -0.311 57.990 58.200 0.168 0.000 1.185 115 S CB 0.135 63.452 63.200 0.196 0.000 1.152 115 S HN 0.556 nan 8.310 nan 0.000 0.653 116 Y N 1.248 121.551 120.300 0.005 0.000 2.571 116 Y HA 0.536 5.089 4.550 0.004 0.000 0.341 116 Y C -2.705 173.121 175.900 -0.123 0.000 1.076 116 Y CA -1.863 56.191 58.100 -0.076 0.000 1.029 116 Y CB 1.714 40.106 38.460 -0.113 0.000 1.308 116 Y HN -0.155 nan 8.280 nan 0.000 0.461 117 P HA -0.030 nan 4.420 nan 0.000 0.222 117 P C -0.561 176.538 177.300 -0.334 0.000 1.147 117 P CA 1.640 64.354 63.100 -0.643 0.000 0.790 117 P CB 0.194 31.180 31.700 -1.190 0.000 0.780 118 I N -5.458 114.984 120.570 -0.213 0.000 2.828 118 I HA 0.544 4.716 4.170 0.003 0.000 0.302 118 I C -0.940 175.320 176.117 0.238 0.000 1.101 118 I CA -1.334 60.027 61.300 0.102 0.000 1.031 118 I CB 2.413 40.498 38.000 0.141 0.000 1.231 118 I HN -0.365 nan 8.210 nan 0.000 0.427 119 N N 2.874 121.743 118.700 0.282 0.000 2.479 119 N HA 0.246 4.988 4.740 0.003 0.000 0.261 119 N C 0.007 175.718 175.510 0.334 0.000 0.979 119 N CA -0.299 52.930 53.050 0.299 0.000 0.930 119 N CB 1.895 40.576 38.487 0.323 0.000 1.172 119 N HN 0.868 nan 8.380 nan 0.000 0.499 120 T N -0.081 114.641 114.554 0.281 0.000 3.278 120 T HA 0.176 4.528 4.350 0.003 0.000 0.251 120 T C 1.586 176.465 174.700 0.298 0.000 1.039 120 T CA -0.090 62.178 62.100 0.279 0.000 0.935 120 T CB -0.058 68.915 68.868 0.175 0.000 1.034 120 T HN 0.421 nan 8.240 nan 0.000 0.575 121 G N 1.119 110.089 108.800 0.283 0.000 2.470 121 G HA2 0.150 4.112 3.960 0.003 0.000 0.220 121 G HA3 0.150 4.112 3.960 0.003 0.000 0.220 121 G C 0.307 175.204 174.900 -0.006 0.000 1.121 121 G CA 0.325 45.490 45.100 0.109 0.000 0.766 121 G HN 0.549 nan 8.290 nan 0.000 0.553 122 V N -0.180 119.801 119.914 0.111 0.000 2.525 122 V HA 0.579 4.701 4.120 0.003 0.000 0.299 122 V C -0.515 175.809 176.094 0.384 0.000 1.034 122 V CA -0.962 61.371 62.300 0.055 0.000 0.863 122 V CB 1.974 33.722 31.823 -0.125 0.000 0.999 122 V HN 0.196 nan 8.190 nan 0.000 0.423 123 K N 4.493 125.084 120.400 0.318 0.000 2.588 123 K HA 0.547 4.869 4.320 0.003 0.000 0.250 123 K C -1.916 174.904 176.600 0.367 0.000 0.972 123 K CA -0.499 56.069 56.287 0.468 0.000 0.821 123 K CB 1.501 34.268 32.500 0.444 0.000 1.249 123 K HN 0.450 nan 8.250 nan 0.000 0.442 124 F N 3.255 123.484 119.950 0.465 0.000 2.411 124 F HA 0.385 4.914 4.527 0.004 0.000 0.350 124 F C -0.076 176.046 175.800 0.538 0.000 1.114 124 F CA -0.598 57.683 58.000 0.468 0.000 1.135 124 F CB 1.711 40.915 39.000 0.340 0.000 1.120 124 F HN 0.032 nan 8.300 nan 0.000 0.495 125 V N 3.588 123.900 119.914 0.664 0.000 2.483 125 V HA 0.188 4.310 4.120 0.003 0.000 0.297 125 V C -0.051 176.223 176.094 0.300 0.000 1.027 125 V CA -0.915 61.539 62.300 0.256 0.000 0.855 125 V CB 1.208 33.089 31.823 0.097 0.000 0.995 125 V HN 0.690 nan 8.190 nan 0.000 0.424 126 H N 4.434 123.381 119.070 -0.204 0.000 2.690 126 H HA 0.105 4.663 4.556 0.003 0.000 0.365 126 H C 1.237 176.441 175.328 -0.207 0.000 1.142 126 H CA 0.416 56.056 56.048 -0.678 0.000 1.417 126 H CB 1.452 30.688 29.762 -0.877 0.000 1.446 126 H HN 0.826 nan 8.280 nan 0.000 0.599 127 K N 2.375 122.433 120.400 -0.571 0.000 2.160 127 K HA -0.162 4.160 4.320 0.003 0.000 0.206 127 K C 0.661 177.268 176.600 0.013 0.000 1.047 127 K CA 2.042 58.279 56.287 -0.083 0.000 0.930 127 K CB 0.164 32.560 32.500 -0.173 0.000 0.720 127 K HN 0.428 nan 8.250 nan 0.000 0.450 128 D N 0.604 121.105 120.400 0.169 0.000 2.363 128 D HA 0.030 4.672 4.640 0.003 0.000 0.226 128 D C 0.969 177.314 176.300 0.074 0.000 1.020 128 D CA 0.849 54.936 54.000 0.144 0.000 0.892 128 D CB 0.460 41.357 40.800 0.162 0.000 0.900 128 D HN 0.480 nan 8.370 nan 0.000 0.531 129 A N -0.125 122.719 122.820 0.039 0.000 2.423 129 A HA 0.203 4.525 4.320 0.003 0.000 0.246 129 A C 1.926 179.511 177.584 0.001 0.000 1.278 129 A CA -0.251 51.797 52.037 0.019 0.000 0.903 129 A CB -0.189 18.748 19.000 -0.105 0.000 0.997 129 A HN 0.129 nan 8.150 nan 0.000 0.510 130 L N -0.571 120.628 121.223 -0.039 0.000 2.083 130 L HA -0.148 4.194 4.340 0.003 0.000 0.209 130 L C 2.313 179.155 176.870 -0.047 0.000 1.083 130 L CA 1.076 55.853 54.840 -0.106 0.000 0.752 130 L CB -0.214 41.754 42.059 -0.153 0.000 0.899 130 L HN 0.356 nan 8.230 nan 0.000 0.433 131 E N 0.066 120.264 120.200 -0.004 0.000 2.208 131 E HA -0.127 4.225 4.350 0.003 0.000 0.193 131 E C 2.265 178.897 176.600 0.054 0.000 0.988 131 E CA 0.947 57.358 56.400 0.018 0.000 0.828 131 E CB 0.018 29.732 29.700 0.024 0.000 0.763 131 E HN 0.556 nan 8.360 nan 0.000 0.478 132 I N 1.289 121.911 120.570 0.087 0.000 2.202 132 I HA -0.222 3.950 4.170 0.003 0.000 0.242 132 I C 2.273 178.474 176.117 0.141 0.000 1.091 132 I CA 0.955 62.340 61.300 0.142 0.000 1.368 132 I CB -0.198 37.945 38.000 0.238 0.000 1.058 132 I HN -0.021 nan 8.210 nan 0.000 0.410 133 E N 1.216 121.492 120.200 0.126 0.000 2.153 133 E HA -0.217 4.135 4.350 0.003 0.000 0.194 133 E C 2.091 178.756 176.600 0.108 0.000 0.988 133 E CA 1.083 57.549 56.400 0.110 0.000 0.811 133 E CB -0.174 29.541 29.700 0.026 0.000 0.746 133 E HN 0.498 nan 8.360 nan 0.000 0.466 134 K N 0.334 120.777 120.400 0.071 0.000 2.063 134 K HA -0.117 4.205 4.320 0.003 0.000 0.208 134 K C 2.135 178.818 176.600 0.137 0.000 1.048 134 K CA 0.891 57.243 56.287 0.109 0.000 0.928 134 K CB -0.052 32.481 32.500 0.055 0.000 0.713 134 K HN 0.088 nan 8.250 nan 0.000 0.442 135 I N 0.799 121.419 120.570 0.083 0.000 2.252 135 I HA -0.203 3.969 4.170 0.003 0.000 0.245 135 I C 2.345 178.447 176.117 -0.026 0.000 1.102 135 I CA 1.127 62.441 61.300 0.023 0.000 1.385 135 I CB -1.005 37.015 38.000 0.033 0.000 1.064 135 I HN -0.075 nan 8.210 nan 0.000 0.414 136 V N 0.665 120.606 119.914 0.046 0.000 2.287 136 V HA -0.320 3.802 4.120 0.003 0.000 0.248 136 V C 2.366 178.594 176.094 0.224 0.000 1.053 136 V CA 2.076 64.428 62.300 0.087 0.000 1.027 136 V CB -0.776 31.138 31.823 0.152 0.000 0.646 136 V HN 0.590 nan 8.190 nan 0.000 0.447 137 W N 1.414 122.754 121.300 0.067 0.000 2.338 137 W HA -0.273 4.389 4.660 0.003 0.000 0.304 137 W C 2.726 179.181 176.519 -0.107 0.000 1.212 137 W CA 2.103 59.477 57.345 0.047 0.000 1.264 137 W CB -0.233 29.277 29.460 0.082 0.000 1.142 137 W HN 0.507 nan 8.180 nan 0.000 0.512 138 S N 0.604 116.217 115.700 -0.145 0.000 2.442 138 S HA -0.181 4.290 4.470 0.003 0.000 0.236 138 S C 1.702 176.084 174.600 -0.363 0.000 1.007 138 S CA 1.204 59.234 58.200 -0.284 0.000 0.965 138 S CB -0.868 62.264 63.200 -0.114 0.000 0.773 138 S HN 0.377 nan 8.310 nan 0.000 0.504 139 L N 1.654 122.652 121.223 -0.375 0.000 2.591 139 L HA 0.208 4.550 4.340 0.003 0.000 0.228 139 L C 2.660 179.228 176.870 -0.503 0.000 1.133 139 L CA 0.134 54.768 54.840 -0.342 0.000 0.880 139 L CB -0.319 41.508 42.059 -0.387 0.000 1.033 139 L HN 0.447 nan 8.230 nan 0.000 0.450 140 R N -0.123 119.797 120.500 -0.966 0.000 2.159 140 R HA -0.166 4.176 4.340 0.003 0.000 0.237 140 R C 0.652 176.611 176.300 -0.570 0.000 1.131 140 R CA 1.804 57.038 56.100 -1.443 0.000 0.982 140 R CB -0.553 28.850 30.300 -1.495 0.000 0.868 140 R HN 0.377 nan 8.270 nan 0.000 0.453 141 N N 0.310 118.773 118.700 -0.395 0.000 2.275 141 N HA 0.062 4.804 4.740 0.003 0.000 0.236 141 N C -1.254 174.155 175.510 -0.168 0.000 1.154 141 N CA -0.224 52.692 53.050 -0.223 0.000 0.866 141 N CB 0.925 39.296 38.487 -0.193 0.000 1.093 141 N HN 0.296 nan 8.380 nan 0.000 0.515 142 E N 1.026 121.149 120.200 -0.127 0.000 2.199 142 E HA 0.556 4.908 4.350 0.003 0.000 0.265 142 E C -0.826 175.732 176.600 -0.070 0.000 0.882 142 E CA -0.895 55.468 56.400 -0.061 0.000 0.759 142 E CB 1.300 31.007 29.700 0.011 0.000 1.148 142 E HN 0.141 nan 8.360 nan 0.000 0.412 143 A N 4.990 127.729 122.820 -0.134 0.000 2.462 143 A HA 0.247 4.569 4.320 0.003 0.000 0.243 143 A C -1.682 175.652 177.584 -0.417 0.000 1.076 143 A CA -0.896 51.005 52.037 -0.227 0.000 0.773 143 A CB 0.095 18.991 19.000 -0.174 0.000 1.010 143 A HN 0.679 nan 8.150 nan 0.000 0.493 144 P HA 0.052 nan 4.420 nan 0.000 0.261 144 P C 0.398 177.380 177.300 -0.530 0.000 1.268 144 P CA 0.278 62.996 63.100 -0.637 0.000 0.833 144 P CB -0.020 31.242 31.700 -0.730 0.000 1.231 145 W N 2.196 123.524 121.300 0.047 0.000 2.465 145 W HA -0.086 4.575 4.660 0.003 0.000 0.268 145 W C 1.670 178.365 176.519 0.293 0.000 1.242 145 W CA 0.503 57.935 57.345 0.146 0.000 1.248 145 W CB -1.218 28.302 29.460 0.101 0.000 1.118 145 W HN 0.071 nan 8.180 nan 0.000 0.587 146 N N 1.000 119.850 118.700 0.249 0.000 2.449 146 N HA -0.043 4.699 4.740 0.003 0.000 0.191 146 N C 0.132 175.826 175.510 0.307 0.000 1.161 146 N CA 0.977 54.169 53.050 0.237 0.000 0.863 146 N CB -1.146 37.270 38.487 -0.118 0.000 0.980 146 N HN 0.026 nan 8.380 nan 0.000 0.458 147 T N -3.347 111.336 114.554 0.215 0.000 2.925 147 T HA 0.415 4.767 4.350 0.003 0.000 0.285 147 T C -0.237 174.310 174.700 -0.255 0.000 1.021 147 T CA -1.101 61.052 62.100 0.089 0.000 1.042 147 T CB 1.032 69.885 68.868 -0.025 0.000 1.037 147 T HN 0.079 nan 8.240 nan 0.000 0.481 148 F N 4.316 123.815 119.950 -0.752 0.000 2.629 148 F HA 0.277 4.806 4.527 0.003 0.000 0.369 148 F C -1.348 174.041 175.800 -0.685 0.000 1.125 148 F CA -1.613 55.654 58.000 -1.221 0.000 1.330 148 F CB 0.798 39.382 39.000 -0.694 0.000 1.071 148 F HN 0.441 nan 8.300 nan 0.000 0.595 149 P HA 0.069 nan 4.420 nan 0.000 0.249 149 P C -0.686 175.845 177.300 -1.281 0.000 1.544 149 P CA 0.377 62.277 63.100 -1.999 0.000 0.932 149 P CB -0.330 30.285 31.700 -1.809 0.000 1.524 150 Y N -0.908 119.061 120.300 -0.551 0.000 2.887 150 Y HA -0.348 4.204 4.550 0.004 0.000 0.467 150 Y C 2.089 177.549 175.900 -0.733 0.000 1.192 150 Y CA 1.058 58.877 58.100 -0.468 0.000 2.535 150 Y CB -1.994 36.136 38.460 -0.550 0.000 1.225 150 Y HN 0.079 nan 8.280 nan 0.000 0.630 151 E N 1.373 121.026 120.200 -0.912 0.000 2.209 151 E HA -0.262 4.090 4.350 0.003 0.000 0.196 151 E C 1.936 178.376 176.600 -0.267 0.000 0.993 151 E CA 1.901 57.882 56.400 -0.698 0.000 0.819 151 E CB -0.219 29.188 29.700 -0.489 0.000 0.745 151 E HN 0.713 nan 8.360 nan 0.000 0.477 152 Q N 0.623 120.290 119.800 -0.222 0.000 2.079 152 Q HA -0.177 4.165 4.340 0.003 0.000 0.200 152 Q C 2.272 178.135 176.000 -0.227 0.000 0.974 152 Q CA 1.897 57.577 55.803 -0.204 0.000 0.840 152 Q CB -0.047 28.503 28.738 -0.313 0.000 0.898 152 Q HN 0.130 nan 8.270 nan 0.000 0.430 153 K N -0.755 119.426 120.400 -0.364 0.000 2.097 153 K HA -0.090 4.232 4.320 0.003 0.000 0.205 153 K C 1.810 178.509 176.600 0.164 0.000 1.050 153 K CA 1.710 57.956 56.287 -0.069 0.000 0.938 153 K CB 0.007 32.439 32.500 -0.114 0.000 0.718 153 K HN 0.168 nan 8.250 nan 0.000 0.442 154 T N 0.456 115.036 114.554 0.043 0.000 2.777 154 T HA -0.097 4.255 4.350 0.003 0.000 0.266 154 T C 1.848 176.387 174.700 -0.268 0.000 1.040 154 T CA 1.319 63.326 62.100 -0.156 0.000 1.141 154 T CB -0.163 68.650 68.868 -0.091 0.000 0.868 154 T HN -0.012 nan 8.240 nan 0.000 0.444 155 V N 0.442 120.187 119.914 -0.282 0.000 2.255 155 V HA -0.193 3.929 4.120 0.003 0.000 0.247 155 V C 2.074 177.669 176.094 -0.833 0.000 1.051 155 V CA 1.727 63.705 62.300 -0.536 0.000 1.018 155 V CB -0.660 30.852 31.823 -0.518 0.000 0.641 155 V HN 0.471 nan 8.190 nan 0.000 0.445 156 Y N 0.816 120.713 120.300 -0.672 0.000 2.200 156 Y HA -0.156 4.396 4.550 0.003 0.000 0.290 156 Y C 2.445 178.182 175.900 -0.271 0.000 1.137 156 Y CA 2.046 59.766 58.100 -0.633 0.000 1.163 156 Y CB 0.108 38.480 38.460 -0.148 0.000 0.988 156 Y HN 0.376 nan 8.280 nan 0.000 0.518 157 E N -2.773 117.405 120.200 -0.036 0.000 2.431 157 E HA -0.059 4.293 4.350 0.003 0.000 0.200 157 E C 0.956 177.574 176.600 0.031 0.000 0.995 157 E CA 0.257 56.708 56.400 0.085 0.000 0.915 157 E CB 0.108 30.071 29.700 0.438 0.000 0.930 157 E HN 0.502 nan 8.360 nan 0.000 0.496 158 Y N 0.157 120.239 120.300 -0.365 0.000 2.382 158 Y HA -0.003 4.549 4.550 0.004 0.000 0.292 158 Y C 1.988 177.701 175.900 -0.312 0.000 1.151 158 Y CA 0.556 58.362 58.100 -0.489 0.000 1.198 158 Y CB 0.220 38.031 38.460 -1.081 0.000 1.195 158 Y HN -0.220 nan 8.280 nan 0.000 0.530 159 V N -0.166 119.648 119.914 -0.166 0.000 2.283 159 V HA -0.219 3.903 4.120 0.003 0.000 0.243 159 V C 2.086 178.140 176.094 -0.066 0.000 1.039 159 V CA 1.674 63.905 62.300 -0.115 0.000 1.016 159 V CB -0.819 30.889 31.823 -0.193 0.000 0.650 159 V HN 0.289 nan 8.190 nan 0.000 0.449 160 F N 0.403 120.095 119.950 -0.431 0.000 2.091 160 F HA -0.068 4.462 4.527 0.004 0.000 0.299 160 F C 0.146 175.774 175.800 -0.288 0.000 1.103 160 F CA 1.067 58.700 58.000 -0.612 0.000 1.228 160 F CB -2.672 35.673 39.000 -1.092 0.000 0.984 160 F HN 0.290 nan 8.300 nan 0.000 0.477 161 P HA -0.141 nan 4.420 nan 0.000 0.221 161 P C 1.296 178.570 177.300 -0.043 0.000 1.145 161 P CA 1.676 64.744 63.100 -0.053 0.000 0.795 161 P CB -0.108 31.531 31.700 -0.103 0.000 0.775 162 R N -0.529 119.929 120.500 -0.069 0.000 2.300 162 R HA 0.209 4.551 4.340 0.003 0.000 0.199 162 R C 1.045 177.353 176.300 0.014 0.000 0.920 162 R CA 0.370 56.435 56.100 -0.060 0.000 1.046 162 R CB -0.142 30.081 30.300 -0.127 0.000 0.984 162 R HN 0.307 nan 8.270 nan 0.000 0.493 163 I N -1.479 119.135 120.570 0.073 0.000 2.976 163 I HA 0.392 4.564 4.170 0.003 0.000 0.328 163 I C -2.637 173.570 176.117 0.150 0.000 1.396 163 I CA -2.459 58.911 61.300 0.116 0.000 0.869 163 I CB 0.977 39.080 38.000 0.172 0.000 2.156 163 I HN -0.318 nan 8.210 nan 0.000 0.595 164 P HA 0.082 nan 4.420 nan 0.000 0.264 164 P C 1.066 178.318 177.300 -0.080 0.000 1.193 164 P CA 1.383 64.501 63.100 0.031 0.000 0.763 164 P CB 1.074 32.773 31.700 -0.002 0.000 0.810 165 G N 3.748 112.392 108.800 -0.260 0.000 2.179 165 G HA2 -0.293 3.669 3.960 0.003 0.000 0.260 165 G HA3 -0.293 3.669 3.960 0.003 0.000 0.260 165 G C 0.746 175.491 174.900 -0.258 0.000 0.977 165 G CA -0.132 44.797 45.100 -0.286 0.000 0.641 165 G HN 0.606 nan 8.290 nan 0.000 0.533 166 R N -0.536 119.855 120.500 -0.181 0.000 2.586 166 R HA 0.424 4.766 4.340 0.003 0.000 0.336 166 R C 0.040 176.348 176.300 0.012 0.000 1.060 166 R CA 0.274 56.342 56.100 -0.054 0.000 1.079 166 R CB 0.300 30.625 30.300 0.042 0.000 1.317 166 R HN 0.700 nan 8.270 nan 0.000 0.568 167 Y N -2.378 117.769 120.300 -0.254 0.000 2.597 167 Y HA 0.685 5.237 4.550 0.003 0.000 0.340 167 Y C -0.988 174.675 175.900 -0.396 0.000 1.097 167 Y CA -1.570 56.311 58.100 -0.365 0.000 1.037 167 Y CB 1.401 39.377 38.460 -0.805 0.000 1.305 167 Y HN -0.230 nan 8.280 nan 0.000 0.463 168 I N 2.463 122.889 120.570 -0.240 0.000 2.582 168 I HA 0.500 4.672 4.170 0.003 0.000 0.292 168 I C -1.246 174.743 176.117 -0.213 0.000 1.066 168 I CA -1.357 59.742 61.300 -0.334 0.000 1.053 168 I CB 2.414 40.137 38.000 -0.461 0.000 1.241 168 I HN 0.495 nan 8.210 nan 0.000 0.421 169 V N 5.148 124.962 119.914 -0.166 0.000 2.347 169 V HA 0.331 4.453 4.120 0.003 0.000 0.280 169 V C -0.456 175.558 176.094 -0.132 0.000 1.021 169 V CA -0.519 61.763 62.300 -0.030 0.000 0.847 169 V CB 0.816 32.750 31.823 0.184 0.000 0.990 169 V HN 0.616 nan 8.190 nan 0.000 0.444 170 H N 1.610 120.652 119.070 -0.047 0.000 2.525 170 H HA 0.416 4.974 4.556 0.003 0.000 0.340 170 H C -0.217 175.131 175.328 0.035 0.000 1.168 170 H CA -0.784 55.277 56.048 0.021 0.000 1.247 170 H CB 0.835 30.612 29.762 0.024 0.000 1.568 170 H HN 0.545 nan 8.280 nan 0.000 0.536 171 D N 2.522 122.971 120.400 0.082 0.000 2.472 171 D HA -0.036 4.605 4.640 0.003 0.000 0.237 171 D C -1.444 174.581 176.300 -0.459 0.000 1.141 171 D CA -1.005 52.735 54.000 -0.434 0.000 0.875 171 D CB 0.745 41.295 40.800 -0.418 0.000 1.192 171 D HN 0.456 nan 8.370 nan 0.000 0.450 172 P HA 0.009 nan 4.420 nan 0.000 0.267 172 P C 0.627 177.568 177.300 -0.598 0.000 1.289 172 P CA 0.215 62.978 63.100 -0.562 0.000 0.866 172 P CB 0.167 31.607 31.700 -0.433 0.000 1.309 173 Y N 1.365 121.385 120.300 -0.467 0.000 2.274 173 Y HA -0.122 4.430 4.550 0.003 0.000 0.290 173 Y C 2.568 178.291 175.900 -0.295 0.000 1.145 173 Y CA 1.871 59.632 58.100 -0.566 0.000 1.203 173 Y CB -1.843 36.150 38.460 -0.779 0.000 0.984 173 Y HN 0.139 nan 8.280 nan 0.000 0.533 174 T N -4.402 110.076 114.554 -0.127 0.000 3.000 174 T HA 0.176 4.528 4.350 0.003 0.000 0.248 174 T C 1.439 175.909 174.700 -0.384 0.000 1.034 174 T CA 0.265 62.255 62.100 -0.183 0.000 1.060 174 T CB -0.525 68.323 68.868 -0.033 0.000 0.983 174 T HN 0.270 nan 8.240 nan 0.000 0.482 175 L N 0.306 121.281 121.223 -0.414 0.000 2.638 175 L HA 0.483 4.825 4.340 0.003 0.000 0.232 175 L C 0.784 177.334 176.870 -0.534 0.000 1.099 175 L CA 0.070 54.617 54.840 -0.488 0.000 0.883 175 L CB 0.349 42.070 42.059 -0.563 0.000 1.136 175 L HN 0.184 nan 8.230 nan 0.000 0.492 176 N N -0.060 118.347 118.700 -0.489 0.000 2.673 176 N HA 0.050 4.792 4.740 0.003 0.000 0.265 176 N C -1.278 174.221 175.510 -0.019 0.000 1.709 176 N CA -0.305 52.612 53.050 -0.222 0.000 0.792 176 N CB 0.539 38.909 38.487 -0.195 0.000 1.286 176 N HN -0.073 nan 8.380 nan 0.000 0.506 177 C N 3.242 122.534 119.300 -0.013 0.000 2.210 177 C HA 0.452 4.914 4.460 0.003 0.000 0.377 177 C C 0.732 175.842 174.990 0.200 0.000 1.037 177 C CA -0.701 58.376 59.018 0.098 0.000 1.405 177 C CB -2.084 25.674 27.740 0.030 0.000 1.802 177 C HN 0.465 nan 8.230 nan 0.000 0.495 178 I N 5.712 126.473 120.570 0.318 0.000 2.742 178 I HA -0.043 4.129 4.170 0.003 0.000 0.287 178 I C 1.475 177.643 176.117 0.084 0.000 1.186 178 I CA 0.318 61.694 61.300 0.127 0.000 1.417 178 I CB 0.786 38.821 38.000 0.058 0.000 1.377 178 I HN 0.579 nan 8.210 nan 0.000 0.556 179 V N 7.494 127.405 119.914 -0.005 0.000 2.295 179 V HA -0.252 3.870 4.120 0.003 0.000 0.246 179 V C 2.213 178.286 176.094 -0.035 0.000 1.049 179 V CA 1.916 64.217 62.300 0.002 0.000 1.024 179 V CB -0.303 31.484 31.823 -0.060 0.000 0.648 179 V HN 0.837 nan 8.190 nan 0.000 0.447 180 K N -0.154 120.188 120.400 -0.096 0.000 2.217 180 K HA 0.074 4.396 4.320 0.003 0.000 0.202 180 K C 2.156 178.605 176.600 -0.251 0.000 1.051 180 K CA 1.226 57.431 56.287 -0.137 0.000 0.952 180 K CB -0.271 32.154 32.500 -0.125 0.000 0.736 180 K HN 0.616 nan 8.250 nan 0.000 0.453 181 A N 0.127 122.755 122.820 -0.320 0.000 1.943 181 A HA -0.022 4.300 4.320 0.003 0.000 0.213 181 A C 0.417 177.570 177.584 -0.719 0.000 1.181 181 A CA 0.776 52.423 52.037 -0.650 0.000 0.653 181 A CB 0.027 18.622 19.000 -0.676 0.000 0.833 181 A HN 0.244 nan 8.150 nan 0.000 0.451 182 Y N -0.524 119.802 120.300 0.043 0.000 2.480 182 Y HA 0.282 4.834 4.550 0.003 0.000 0.356 182 Y C -1.857 174.115 175.900 0.119 0.000 0.922 182 Y CA -2.659 55.547 58.100 0.175 0.000 1.146 182 Y CB 0.300 38.955 38.460 0.326 0.000 1.185 182 Y HN 0.233 nan 8.280 nan 0.000 0.624 183 P HA -0.237 nan 4.420 nan 0.000 0.218 183 P C 1.251 178.588 177.300 0.062 0.000 1.148 183 P CA 1.738 64.874 63.100 0.061 0.000 0.822 183 P CB 0.423 32.115 31.700 -0.014 0.000 0.784 184 E N -0.427 119.788 120.200 0.024 0.000 2.347 184 E HA -0.197 4.155 4.350 0.003 0.000 0.196 184 E C 1.401 177.908 176.600 -0.156 0.000 1.008 184 E CA 1.148 57.491 56.400 -0.094 0.000 0.852 184 E CB -0.995 28.593 29.700 -0.186 0.000 0.783 184 E HN 0.449 nan 8.360 nan 0.000 0.505 185 H N 0.056 119.171 119.070 0.075 0.000 2.648 185 H HA 0.183 4.740 4.556 0.003 0.000 0.265 185 H C 2.171 177.534 175.328 0.060 0.000 0.961 185 H CA 0.482 56.567 56.048 0.061 0.000 1.185 185 H CB 0.755 30.564 29.762 0.079 0.000 1.449 185 H HN 0.018 nan 8.280 nan 0.000 0.523 186 V N 2.581 122.599 119.914 0.172 0.000 2.282 186 V HA -0.351 3.771 4.120 0.003 0.000 0.249 186 V C 2.651 178.792 176.094 0.078 0.000 1.057 186 V CA 2.416 64.787 62.300 0.117 0.000 1.032 186 V CB -0.472 31.430 31.823 0.131 0.000 0.645 186 V HN 0.532 nan 8.190 nan 0.000 0.447 187 K N 0.027 120.469 120.400 0.070 0.000 2.113 187 K HA -0.255 4.067 4.320 0.003 0.000 0.208 187 K C 1.146 177.778 176.600 0.053 0.000 1.047 187 K CA 2.305 58.624 56.287 0.053 0.000 0.928 187 K CB -0.347 32.174 32.500 0.035 0.000 0.716 187 K HN 0.398 nan 8.250 nan 0.000 0.446 188 D N 0.543 120.983 120.400 0.067 0.000 2.398 188 D HA 0.224 4.866 4.640 0.003 0.000 0.210 188 D C 0.105 176.450 176.300 0.075 0.000 1.094 188 D CA 0.114 54.167 54.000 0.088 0.000 0.839 188 D CB 0.721 41.588 40.800 0.111 0.000 0.963 188 D HN 0.393 nan 8.370 nan 0.000 0.506 189 A N 0.459 123.276 122.820 -0.004 0.000 2.313 189 A HA 0.292 4.614 4.320 0.003 0.000 0.261 189 A C 1.043 178.406 177.584 -0.368 0.000 1.090 189 A CA -0.290 51.655 52.037 -0.153 0.000 0.807 189 A CB 0.657 19.576 19.000 -0.136 0.000 1.055 189 A HN 0.138 nan 8.150 nan 0.000 0.492 190 L N -0.039 120.722 121.223 -0.771 0.000 2.185 190 L HA 0.407 4.749 4.340 0.003 0.000 0.198 190 L C -0.194 176.142 176.870 -0.890 0.000 1.079 190 L CA 1.243 55.431 54.840 -1.086 0.000 0.780 190 L CB -0.276 40.647 42.059 -1.893 0.000 0.955 190 L HN 0.521 nan 8.230 nan 0.000 0.462 191 F N 0.530 120.164 119.950 -0.527 0.000 2.385 191 F HA 0.495 5.024 4.527 0.003 0.000 0.360 191 F C -0.099 175.451 175.800 -0.416 0.000 1.122 191 F CA -1.235 56.484 58.000 -0.467 0.000 1.090 191 F CB 0.891 39.631 39.000 -0.433 0.000 1.150 191 F HN -0.378 nan 8.300 nan 0.000 0.472 192 V N 3.529 123.225 119.914 -0.363 0.000 2.398 192 V HA 0.271 4.393 4.120 0.003 0.000 0.286 192 V C -0.428 175.515 176.094 -0.251 0.000 1.026 192 V CA -0.765 61.290 62.300 -0.408 0.000 0.868 192 V CB 1.429 32.779 31.823 -0.789 0.000 0.982 192 V HN 0.772 nan 8.190 nan 0.000 0.443 193 H N 5.528 124.503 119.070 -0.158 0.000 2.638 193 H HA 0.440 4.998 4.556 0.003 0.000 0.317 193 H C -0.100 175.197 175.328 -0.051 0.000 1.006 193 H CA -1.037 54.967 56.048 -0.073 0.000 1.222 193 H CB 1.104 30.855 29.762 -0.019 0.000 1.419 193 H HN 0.639 nan 8.280 nan 0.000 0.489 194 M N 5.725 125.424 119.600 0.164 0.000 3.706 194 M HA 0.062 4.544 4.480 0.003 0.000 0.204 194 M C -0.062 176.196 176.300 -0.069 0.000 1.455 194 M CA -0.142 55.128 55.300 -0.049 0.000 1.659 194 M CB -0.557 31.972 32.600 -0.118 0.000 1.076 194 M HN 0.460 nan 8.290 nan 0.000 0.577 195 C N 1.326 120.459 119.300 -0.278 0.000 2.585 195 C HA 0.508 4.970 4.460 0.003 0.000 0.406 195 C C 1.721 176.638 174.990 -0.122 0.000 1.312 195 C CA 1.194 60.009 59.018 -0.338 0.000 1.924 195 C CB -0.626 26.675 27.740 -0.732 0.000 2.578 195 C HN 1.078 nan 8.230 nan 0.000 0.580 196 G N 4.631 113.422 108.800 -0.015 0.000 2.179 196 G HA2 -0.202 3.760 3.960 0.003 0.000 0.260 196 G HA3 -0.202 3.760 3.960 0.003 0.000 0.260 196 G C 0.087 174.987 174.900 0.000 0.000 0.977 196 G CA 0.757 45.867 45.100 0.018 0.000 0.641 196 G HN 1.342 nan 8.290 nan 0.000 0.533 197 T N -1.191 113.346 114.554 -0.029 0.000 2.936 197 T HA 0.760 5.112 4.350 0.003 0.000 0.282 197 T C 0.742 175.420 174.700 -0.036 0.000 1.003 197 T CA 0.460 62.534 62.100 -0.044 0.000 1.005 197 T CB 1.831 70.649 68.868 -0.085 0.000 1.097 197 T HN 1.432 nan 8.240 nan 0.000 0.532 198 S N 0.116 115.800 115.700 -0.027 0.000 2.645 198 S HA 0.330 4.802 4.470 0.003 0.000 0.266 198 S C 1.249 175.834 174.600 -0.024 0.000 1.258 198 S CA -0.957 57.245 58.200 0.004 0.000 0.990 198 S CB 0.840 64.053 63.200 0.021 0.000 0.967 198 S HN 0.770 nan 8.310 nan 0.000 0.556 199 R N 0.653 121.193 120.500 0.066 0.000 2.073 199 R HA -0.069 4.273 4.340 0.003 0.000 0.234 199 R C 2.599 178.963 176.300 0.108 0.000 1.134 199 R CA 1.497 57.691 56.100 0.157 0.000 0.952 199 R CB -1.053 29.413 30.300 0.277 0.000 0.850 199 R HN 0.817 nan 8.270 nan 0.000 0.433 200 A N 1.215 124.082 122.820 0.077 0.000 1.930 200 A HA -0.185 4.137 4.320 0.003 0.000 0.217 200 A C 1.891 179.495 177.584 0.033 0.000 1.175 200 A CA 1.370 53.443 52.037 0.061 0.000 0.627 200 A CB -0.280 18.748 19.000 0.047 0.000 0.815 200 A HN 0.321 nan 8.150 nan 0.000 0.443 201 E N -0.457 119.746 120.200 0.006 0.000 2.072 201 E HA -0.166 4.186 4.350 0.003 0.000 0.191 201 E C 2.319 178.908 176.600 -0.018 0.000 0.985 201 E CA 1.139 57.537 56.400 -0.005 0.000 0.801 201 E CB -0.142 29.546 29.700 -0.020 0.000 0.750 201 E HN 0.543 nan 8.360 nan 0.000 0.452 202 R N 0.764 121.196 120.500 -0.113 0.000 2.081 202 R HA -0.133 4.209 4.340 0.003 0.000 0.235 202 R C 1.855 178.149 176.300 -0.010 0.000 1.131 202 R CA 1.437 57.413 56.100 -0.207 0.000 0.960 202 R CB -0.150 29.673 30.300 -0.796 0.000 0.856 202 R HN 0.140 nan 8.270 nan 0.000 0.436 203 D N 0.417 120.865 120.400 0.080 0.000 2.104 203 D HA -0.201 4.441 4.640 0.003 0.000 0.194 203 D C 1.716 178.053 176.300 0.062 0.000 0.994 203 D CA 1.269 55.341 54.000 0.121 0.000 0.830 203 D CB -0.147 40.719 40.800 0.111 0.000 0.959 203 D HN 0.311 nan 8.370 nan 0.000 0.452 204 E N -0.561 119.669 120.200 0.049 0.000 2.072 204 E HA -0.216 4.136 4.350 0.003 0.000 0.191 204 E C 2.108 178.725 176.600 0.027 0.000 0.985 204 E CA 0.794 57.212 56.400 0.029 0.000 0.801 204 E CB 0.027 29.744 29.700 0.027 0.000 0.750 204 E HN 0.361 nan 8.360 nan 0.000 0.452 205 H N -0.110 118.937 119.070 -0.038 0.000 2.321 205 H HA -0.118 4.440 4.556 0.002 0.000 0.300 205 H C 1.889 177.162 175.328 -0.092 0.000 1.087 205 H CA 1.719 57.739 56.048 -0.046 0.000 1.319 205 H CB 0.110 29.854 29.762 -0.031 0.000 1.379 205 H HN 0.232 nan 8.280 nan 0.000 0.501 206 M N 0.884 120.499 119.600 0.025 0.000 2.213 206 M HA -0.110 4.372 4.480 0.003 0.000 0.263 206 M C 2.034 178.258 176.300 -0.126 0.000 1.062 206 M CA 1.076 56.319 55.300 -0.096 0.000 1.105 206 M CB -0.931 31.653 32.600 -0.027 0.000 1.385 206 M HN 0.357 nan 8.290 nan 0.000 0.417 207 E N -0.236 119.917 120.200 -0.079 0.000 2.153 207 E HA -0.148 4.204 4.350 0.003 0.000 0.194 207 E C 1.904 178.442 176.600 -0.104 0.000 0.988 207 E CA 1.054 57.410 56.400 -0.074 0.000 0.811 207 E CB -0.123 29.551 29.700 -0.044 0.000 0.746 207 E HN 0.505 nan 8.360 nan 0.000 0.466 208 M N 0.248 119.756 119.600 -0.153 0.000 2.506 208 M HA 0.011 4.492 4.480 0.003 0.000 0.260 208 M C 0.687 176.876 176.300 -0.184 0.000 1.104 208 M CA 0.150 55.350 55.300 -0.166 0.000 1.112 208 M CB 0.528 33.009 32.600 -0.198 0.000 1.401 208 M HN -0.123 nan 8.290 nan 0.000 0.473 209 V N 0.000 119.774 119.914 -0.233 0.000 2.409 209 V HA 0.000 4.122 4.120 0.003 0.000 0.244 209 V CA 0.000 62.175 62.300 -0.209 0.000 1.235 209 V CB 0.000 31.604 31.823 -0.366 0.000 1.184 209 V HN 0.000 nan 8.190 nan 0.000 0.556