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 2w7w_1_A DATA FIRST_RESID 2 DATA SEQUENCE SFELPALPFA KDALEPHISA ETLDYHHGKH HNTYVVKLNG LIPGTEFEGK DATA SEQUENCE TLEEIIKTST GGVFNNAAQI WNHTFYWNCL APNAGGQPTG AVAAAIDAAF DATA SEQUENCE GSFEEFKAKF TDSAINNFGS SWTWLVKNAD GSLAIVNTSN AATPLTDEGV DATA SEQUENCE TPLLTVDLWE HAYYIDFRNV RPDYMGAFWS LVNWSFVEEN LAK 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.433 174.600 -0.278 0.000 1.055 2 S CA 0.000 58.099 58.200 -0.169 0.000 1.107 2 S CB 0.000 63.058 63.200 -0.236 0.000 0.593 3 F N 4.206 124.171 119.950 0.026 0.000 2.384 3 F HA 0.631 5.155 4.527 -0.005 0.000 0.338 3 F C 0.679 176.483 175.800 0.007 0.000 1.103 3 F CA -0.600 57.416 58.000 0.026 0.000 1.157 3 F CB 0.930 39.954 39.000 0.039 0.000 1.167 3 F HN 0.431 nan 8.300 nan 0.000 0.529 4 E N 2.167 122.496 120.200 0.215 0.000 2.212 4 E HA 0.511 4.858 4.350 -0.005 0.000 0.270 4 E C -1.337 175.284 176.600 0.035 0.000 0.956 4 E CA -1.153 55.299 56.400 0.087 0.000 0.825 4 E CB 1.769 31.499 29.700 0.050 0.000 1.167 4 E HN 0.476 nan 8.360 nan 0.000 0.400 5 L N 3.664 124.854 121.223 -0.055 0.000 2.407 5 L HA 0.327 4.664 4.340 -0.005 0.000 0.282 5 L C -2.407 174.404 176.870 -0.098 0.000 1.110 5 L CA -1.641 53.087 54.840 -0.187 0.000 0.863 5 L CB 0.010 41.898 42.059 -0.285 0.000 1.207 5 L HN 0.504 nan 8.230 nan 0.000 0.454 6 P HA 0.243 nan 4.420 nan 0.000 0.271 6 P C -0.746 176.587 177.300 0.056 0.000 1.216 6 P CA -0.344 62.765 63.100 0.014 0.000 0.776 6 P CB 0.697 32.423 31.700 0.043 0.000 0.881 7 A N 3.397 126.199 122.820 -0.029 0.000 2.466 7 A HA 0.168 4.485 4.320 -0.005 0.000 0.238 7 A C 0.305 177.693 177.584 -0.327 0.000 1.074 7 A CA -0.223 51.726 52.037 -0.146 0.000 0.774 7 A CB -0.527 18.382 19.000 -0.153 0.000 1.015 7 A HN 0.555 nan 8.150 nan 0.000 0.498 8 L N 1.914 122.726 121.223 -0.686 0.000 2.473 8 L HA 0.193 4.530 4.340 -0.005 0.000 0.268 8 L C -1.125 175.286 176.870 -0.764 0.000 1.215 8 L CA -1.116 53.150 54.840 -0.956 0.000 0.823 8 L CB 0.394 41.635 42.059 -1.363 0.000 1.099 8 L HN 0.586 nan 8.230 nan 0.000 0.483 9 P HA 0.115 nan 4.420 nan 0.000 0.256 9 P C -0.990 176.097 177.300 -0.355 0.000 1.384 9 P CA 0.278 63.092 63.100 -0.476 0.000 0.879 9 P CB -0.184 31.340 31.700 -0.293 0.000 1.403 10 F N -2.860 116.984 119.950 -0.178 0.000 2.668 10 F HA 0.760 5.284 4.527 -0.006 0.000 0.309 10 F C -0.385 175.317 175.800 -0.163 0.000 1.117 10 F CA -2.619 55.294 58.000 -0.144 0.000 0.951 10 F CB 0.193 39.117 39.000 -0.127 0.000 1.323 10 F HN -0.197 nan 8.300 nan 0.000 0.451 11 A N 1.737 124.633 122.820 0.127 0.000 2.492 11 A HA 0.280 4.596 4.320 -0.005 0.000 0.236 11 A C 1.229 178.878 177.584 0.108 0.000 1.078 11 A CA -0.386 51.680 52.037 0.048 0.000 0.773 11 A CB 0.254 19.270 19.000 0.026 0.000 1.023 11 A HN 0.800 nan 8.150 nan 0.000 0.504 12 K N 0.542 120.951 120.400 0.015 0.000 2.280 12 K HA -0.130 4.186 4.320 -0.005 0.000 0.202 12 K C 0.458 177.080 176.600 0.035 0.000 1.047 12 K CA 1.662 57.959 56.287 0.018 0.000 0.942 12 K CB -0.103 32.381 32.500 -0.027 0.000 0.739 12 K HN 0.892 nan 8.250 nan 0.000 0.457 13 D N -1.183 119.230 120.400 0.021 0.000 2.402 13 D HA 0.097 4.734 4.640 -0.005 0.000 0.216 13 D C 1.120 177.410 176.300 -0.016 0.000 1.128 13 D CA 0.038 54.039 54.000 0.003 0.000 0.833 13 D CB 0.185 40.982 40.800 -0.006 0.000 0.971 13 D HN -0.059 nan 8.370 nan 0.000 0.503 14 A N 0.314 123.127 122.820 -0.011 0.000 2.119 14 A HA 0.123 4.440 4.320 -0.005 0.000 0.216 14 A C 1.926 179.422 177.584 -0.147 0.000 1.152 14 A CA 0.426 52.428 52.037 -0.057 0.000 0.708 14 A CB -0.408 18.589 19.000 -0.006 0.000 0.805 14 A HN 0.325 nan 8.150 nan 0.000 0.460 15 L N -0.226 120.890 121.223 -0.178 0.000 2.607 15 L HA 0.145 4.482 4.340 -0.005 0.000 0.228 15 L C 0.195 177.039 176.870 -0.043 0.000 1.123 15 L CA -0.252 54.492 54.840 -0.161 0.000 0.890 15 L CB -0.167 41.751 42.059 -0.236 0.000 1.103 15 L HN 0.328 nan 8.230 nan 0.000 0.468 16 E N 2.246 122.406 120.200 -0.068 0.000 2.404 16 E HA 0.028 4.375 4.350 -0.005 0.000 0.261 16 E C -1.520 174.939 176.600 -0.235 0.000 1.074 16 E CA -1.256 55.083 56.400 -0.102 0.000 0.917 16 E CB 0.597 30.258 29.700 -0.064 0.000 0.965 16 E HN -0.004 nan 8.360 nan 0.000 0.433 17 P HA 0.041 nan 4.420 nan 0.000 0.254 17 P C 0.110 177.306 177.300 -0.174 0.000 1.494 17 P CA 0.401 63.361 63.100 -0.234 0.000 0.961 17 P CB 0.285 31.871 31.700 -0.191 0.000 1.493 18 H N 0.134 119.259 119.070 0.092 0.000 2.355 18 H HA 0.238 4.791 4.556 -0.005 0.000 0.303 18 H C 1.030 176.522 175.328 0.274 0.000 1.061 18 H CA 0.712 56.873 56.048 0.189 0.000 1.368 18 H CB 0.396 30.234 29.762 0.126 0.000 1.412 18 H HN 0.191 nan 8.280 nan 0.000 0.523 19 I N 1.916 122.663 120.570 0.295 0.000 2.466 19 I HA 0.107 4.274 4.170 -0.005 0.000 0.289 19 I C 0.143 176.350 176.117 0.149 0.000 1.026 19 I CA -0.705 60.763 61.300 0.280 0.000 1.078 19 I CB 2.058 40.269 38.000 0.350 0.000 1.249 19 I HN 0.078 nan 8.210 nan 0.000 0.429 20 S N 4.275 120.046 115.700 0.117 0.000 2.603 20 S HA 0.373 4.840 4.470 -0.005 0.000 0.268 20 S C 1.219 175.881 174.600 0.102 0.000 1.317 20 S CA -0.074 58.170 58.200 0.074 0.000 1.012 20 S CB 1.757 64.984 63.200 0.045 0.000 0.926 20 S HN 0.750 nan 8.310 nan 0.000 0.539 21 A N 0.844 123.705 122.820 0.068 0.000 1.940 21 A HA -0.161 4.155 4.320 -0.005 0.000 0.219 21 A C 2.125 179.767 177.584 0.096 0.000 1.176 21 A CA 1.861 53.936 52.037 0.064 0.000 0.631 21 A CB -1.205 17.814 19.000 0.032 0.000 0.814 21 A HN 1.032 nan 8.150 nan 0.000 0.446 22 E N -0.799 119.471 120.200 0.116 0.000 2.077 22 E HA -0.173 4.174 4.350 -0.005 0.000 0.193 22 E C 1.924 178.706 176.600 0.305 0.000 0.989 22 E CA 1.655 58.167 56.400 0.188 0.000 0.800 22 E CB -0.210 29.600 29.700 0.183 0.000 0.746 22 E HN 0.543 nan 8.360 nan 0.000 0.452 23 T N 1.485 116.201 114.554 0.271 0.000 2.746 23 T HA -0.131 4.216 4.350 -0.005 0.000 0.267 23 T C 1.851 176.808 174.700 0.427 0.000 1.039 23 T CA 1.246 63.560 62.100 0.357 0.000 1.142 23 T CB -0.177 68.893 68.868 0.336 0.000 0.866 23 T HN 0.177 nan 8.240 nan 0.000 0.444 24 L N 0.803 122.206 121.223 0.301 0.000 2.083 24 L HA -0.128 4.209 4.340 -0.005 0.000 0.209 24 L C 2.466 179.431 176.870 0.157 0.000 1.083 24 L CA 1.142 56.095 54.840 0.189 0.000 0.752 24 L CB -0.627 41.462 42.059 0.050 0.000 0.899 24 L HN 0.171 nan 8.230 nan 0.000 0.433 25 D N -0.687 119.783 120.400 0.117 0.000 2.117 25 D HA -0.190 4.447 4.640 -0.005 0.000 0.197 25 D C 2.067 178.338 176.300 -0.050 0.000 0.987 25 D CA 1.535 55.524 54.000 -0.017 0.000 0.829 25 D CB -0.104 40.622 40.800 -0.124 0.000 0.961 25 D HN 0.288 nan 8.370 nan 0.000 0.460 26 Y N -0.360 120.054 120.300 0.191 0.000 2.206 26 Y HA -0.038 4.509 4.550 -0.005 0.000 0.292 26 Y C 2.535 178.673 175.900 0.397 0.000 1.123 26 Y CA 1.156 59.392 58.100 0.228 0.000 1.142 26 Y CB -0.476 38.117 38.460 0.223 0.000 1.006 26 Y HN 0.187 nan 8.280 nan 0.000 0.518 27 H N -1.649 117.726 119.070 0.508 0.000 2.333 27 H HA -0.184 4.369 4.556 -0.005 0.000 0.302 27 H C 2.350 178.055 175.328 0.629 0.000 1.075 27 H CA 1.382 57.765 56.048 0.558 0.000 1.348 27 H CB 0.026 30.201 29.762 0.687 0.000 1.393 27 H HN 0.337 nan 8.280 nan 0.000 0.509 28 H N -0.338 118.995 119.070 0.439 0.000 2.329 28 H HA -0.030 4.523 4.556 -0.005 0.000 0.306 28 H C 2.263 177.663 175.328 0.120 0.000 1.062 28 H CA 1.313 57.508 56.048 0.245 0.000 1.364 28 H CB -0.268 29.318 29.762 -0.294 0.000 1.409 28 H HN 0.482 nan 8.280 nan 0.000 0.519 29 G N 0.830 109.680 108.800 0.082 0.000 2.443 29 G HA2 -0.153 3.804 3.960 -0.005 0.000 0.219 29 G HA3 -0.153 3.804 3.960 -0.005 0.000 0.219 29 G C 1.648 176.489 174.900 -0.099 0.000 1.131 29 G CA 0.362 45.429 45.100 -0.055 0.000 0.775 29 G HN 0.295 nan 8.290 nan 0.000 0.547 30 K N -0.636 119.739 120.400 -0.042 0.000 2.267 30 K HA 0.178 4.495 4.320 -0.005 0.000 0.213 30 K C 2.060 178.547 176.600 -0.189 0.000 1.060 30 K CA 0.197 56.411 56.287 -0.123 0.000 0.935 30 K CB -0.668 31.762 32.500 -0.117 0.000 1.096 30 K HN 0.223 nan 8.250 nan 0.000 0.468 31 H N 0.668 119.678 119.070 -0.100 0.000 2.293 31 H HA -0.112 4.441 4.556 -0.005 0.000 0.300 31 H C 2.227 177.360 175.328 -0.325 0.000 1.082 31 H CA 1.812 57.676 56.048 -0.306 0.000 1.308 31 H CB -0.224 29.316 29.762 -0.370 0.000 1.375 31 H HN 0.424 nan 8.280 nan 0.000 0.495 32 H N 0.447 119.461 119.070 -0.092 0.000 2.353 32 H HA -0.146 4.407 4.556 -0.005 0.000 0.300 32 H C 2.415 177.682 175.328 -0.103 0.000 1.090 32 H CA 1.056 57.045 56.048 -0.098 0.000 1.327 32 H CB 0.276 30.052 29.762 0.024 0.000 1.383 32 H HN 0.207 nan 8.280 nan 0.000 0.508 33 N N -0.334 118.305 118.700 -0.102 0.000 2.069 33 N HA -0.144 4.593 4.740 -0.005 0.000 0.191 33 N C 1.776 177.215 175.510 -0.118 0.000 1.031 33 N CA 2.202 55.155 53.050 -0.162 0.000 0.852 33 N CB -0.321 38.054 38.487 -0.187 0.000 1.018 33 N HN 0.211 nan 8.380 nan 0.000 0.423 34 T N -0.430 114.008 114.554 -0.193 0.000 2.699 34 T HA -0.171 4.176 4.350 -0.005 0.000 0.268 34 T C 1.290 175.902 174.700 -0.146 0.000 1.036 34 T CA 1.587 63.553 62.100 -0.223 0.000 1.147 34 T CB -0.572 68.077 68.868 -0.364 0.000 0.862 34 T HN 0.312 nan 8.240 nan 0.000 0.446 35 Y N 0.885 121.170 120.300 -0.026 0.000 2.224 35 Y HA -0.057 4.490 4.550 -0.005 0.000 0.289 35 Y C 2.566 178.466 175.900 0.000 0.000 1.146 35 Y CA -0.091 58.004 58.100 -0.009 0.000 1.182 35 Y CB -1.127 37.328 38.460 -0.008 0.000 0.983 35 Y HN 0.038 nan 8.280 nan 0.000 0.524 36 V N -1.134 118.868 119.914 0.146 0.000 2.307 36 V HA -0.238 3.879 4.120 -0.005 0.000 0.245 36 V C 2.224 178.369 176.094 0.085 0.000 1.045 36 V CA 1.603 63.961 62.300 0.097 0.000 1.024 36 V CB -0.848 30.998 31.823 0.039 0.000 0.651 36 V HN 0.232 nan 8.190 nan 0.000 0.449 37 V N -0.413 119.525 119.914 0.041 0.000 2.358 37 V HA -0.229 3.888 4.120 -0.005 0.000 0.246 37 V C 2.400 178.522 176.094 0.046 0.000 1.047 37 V CA 1.860 64.178 62.300 0.029 0.000 1.035 37 V CB -0.659 31.157 31.823 -0.011 0.000 0.658 37 V HN 0.511 nan 8.190 nan 0.000 0.452 38 K N -0.343 120.087 120.400 0.051 0.000 2.026 38 K HA -0.174 4.143 4.320 -0.005 0.000 0.208 38 K C 2.111 178.762 176.600 0.084 0.000 1.048 38 K CA 1.454 57.780 56.287 0.065 0.000 0.929 38 K CB -0.386 32.162 32.500 0.080 0.000 0.713 38 K HN 0.253 nan 8.250 nan 0.000 0.439 39 L N 1.986 123.266 121.223 0.096 0.000 1.994 39 L HA -0.195 4.142 4.340 -0.005 0.000 0.208 39 L C 1.548 178.500 176.870 0.136 0.000 1.071 39 L CA 1.794 56.691 54.840 0.095 0.000 0.745 39 L CB -0.619 41.479 42.059 0.064 0.000 0.892 39 L HN 0.154 nan 8.230 nan 0.000 0.431 40 N N 0.115 118.908 118.700 0.155 0.000 2.192 40 N HA -0.150 4.587 4.740 -0.005 0.000 0.188 40 N C 1.683 177.252 175.510 0.098 0.000 1.013 40 N CA 1.474 54.609 53.050 0.143 0.000 0.863 40 N CB -0.708 37.848 38.487 0.114 0.000 0.990 40 N HN 0.573 nan 8.380 nan 0.000 0.430 41 G N -0.413 108.436 108.800 0.082 0.000 2.712 41 G HA2 0.027 3.984 3.960 -0.005 0.000 0.212 41 G HA3 0.027 3.984 3.960 -0.005 0.000 0.212 41 G C 1.554 176.500 174.900 0.077 0.000 1.142 41 G CA -0.060 45.080 45.100 0.067 0.000 0.789 41 G HN 0.220 nan 8.290 nan 0.000 0.535 42 L N 0.619 121.897 121.223 0.092 0.000 2.298 42 L HA 0.247 4.584 4.340 -0.005 0.000 0.209 42 L C 2.617 179.569 176.870 0.137 0.000 1.084 42 L CA 0.350 55.252 54.840 0.103 0.000 0.816 42 L CB -0.062 42.052 42.059 0.091 0.000 0.967 42 L HN 0.347 nan 8.230 nan 0.000 0.460 43 I N -2.324 118.337 120.570 0.152 0.000 2.876 43 I HA 0.132 4.299 4.170 -0.005 0.000 0.264 43 I C -1.464 174.746 176.117 0.155 0.000 1.204 43 I CA -0.368 61.055 61.300 0.204 0.000 1.485 43 I CB -1.376 36.771 38.000 0.244 0.000 1.103 43 I HN 0.020 nan 8.210 nan 0.000 0.446 44 P HA 0.130 nan 4.420 nan 0.000 0.263 44 P C 0.729 178.069 177.300 0.066 0.000 1.195 44 P CA 1.463 64.606 63.100 0.073 0.000 0.762 44 P CB 0.486 32.218 31.700 0.054 0.000 0.799 45 G N 1.713 110.543 108.800 0.051 0.000 2.160 45 G HA2 -0.183 3.774 3.960 -0.005 0.000 0.244 45 G HA3 -0.183 3.774 3.960 -0.005 0.000 0.244 45 G C 0.236 175.157 174.900 0.035 0.000 1.022 45 G CA 0.311 45.432 45.100 0.036 0.000 0.741 45 G HN 0.799 nan 8.290 nan 0.000 0.508 46 T N -3.585 110.998 114.554 0.048 0.000 2.910 46 T HA 0.659 5.006 4.350 -0.005 0.000 0.287 46 T C 1.210 175.868 174.700 -0.069 0.000 1.050 46 T CA 0.270 62.380 62.100 0.018 0.000 1.011 46 T CB 1.625 70.580 68.868 0.144 0.000 1.195 46 T HN 0.517 nan 8.240 nan 0.000 0.540 47 E N -0.074 119.970 120.200 -0.260 0.000 2.401 47 E HA -0.056 4.291 4.350 -0.005 0.000 0.199 47 E C 0.444 176.829 176.600 -0.358 0.000 1.023 47 E CA 1.054 57.235 56.400 -0.365 0.000 0.859 47 E CB -0.639 28.746 29.700 -0.526 0.000 0.780 47 E HN 0.638 nan 8.360 nan 0.000 0.523 48 F N 1.310 121.295 119.950 0.058 0.000 2.749 48 F HA 0.240 4.763 4.527 -0.006 0.000 0.300 48 F C 0.826 176.676 175.800 0.084 0.000 1.103 48 F CA -0.417 57.630 58.000 0.078 0.000 1.342 48 F CB 0.007 39.064 39.000 0.095 0.000 1.098 48 F HN -0.058 nan 8.300 nan 0.000 0.586 49 E N 0.551 120.858 120.200 0.177 0.000 2.493 49 E HA 0.273 4.620 4.350 -0.005 0.000 0.255 49 E C 1.255 177.901 176.600 0.078 0.000 0.999 49 E CA 0.848 57.312 56.400 0.108 0.000 0.934 49 E CB 0.077 29.813 29.700 0.059 0.000 0.940 49 E HN 0.482 nan 8.360 nan 0.000 0.473 50 G N 3.470 112.304 108.800 0.057 0.000 2.162 50 G HA2 -0.303 3.653 3.960 -0.005 0.000 0.260 50 G HA3 -0.303 3.653 3.960 -0.005 0.000 0.260 50 G C 0.100 175.046 174.900 0.077 0.000 0.976 50 G CA 0.499 45.621 45.100 0.037 0.000 0.655 50 G HN 0.463 nan 8.290 nan 0.000 0.533 51 K N 1.169 121.657 120.400 0.146 0.000 2.098 51 K HA 0.638 4.955 4.320 -0.005 0.000 0.261 51 K C 1.229 177.983 176.600 0.257 0.000 0.987 51 K CA 0.278 56.679 56.287 0.190 0.000 0.916 51 K CB 0.850 33.503 32.500 0.255 0.000 1.039 51 K HN 0.333 nan 8.250 nan 0.000 0.455 52 T N -0.258 114.439 114.554 0.239 0.000 2.766 52 T HA 0.036 4.383 4.350 -0.005 0.000 0.295 52 T C 1.195 176.097 174.700 0.336 0.000 1.024 52 T CA -0.559 61.731 62.100 0.317 0.000 1.018 52 T CB 0.435 69.429 68.868 0.210 0.000 1.002 52 T HN 0.385 nan 8.240 nan 0.000 0.532 53 L N 0.849 122.240 121.223 0.280 0.000 1.989 53 L HA -0.023 4.314 4.340 -0.005 0.000 0.211 53 L C 2.712 179.551 176.870 -0.051 0.000 1.071 53 L CA 1.860 56.631 54.840 -0.115 0.000 0.749 53 L CB -1.154 40.745 42.059 -0.268 0.000 0.890 53 L HN 0.860 nan 8.230 nan 0.000 0.431 54 E N -0.626 119.588 120.200 0.024 0.000 2.110 54 E HA -0.261 4.086 4.350 -0.005 0.000 0.193 54 E C 2.034 178.608 176.600 -0.043 0.000 0.988 54 E CA 1.509 57.870 56.400 -0.065 0.000 0.804 54 E CB -0.105 29.588 29.700 -0.012 0.000 0.745 54 E HN 0.643 nan 8.360 nan 0.000 0.458 55 E N 0.589 120.814 120.200 0.042 0.000 2.077 55 E HA -0.166 4.181 4.350 -0.005 0.000 0.193 55 E C 2.135 178.794 176.600 0.098 0.000 0.989 55 E CA 0.781 57.226 56.400 0.075 0.000 0.800 55 E CB -0.063 29.708 29.700 0.119 0.000 0.746 55 E HN 0.243 nan 8.360 nan 0.000 0.452 56 I N 0.895 121.516 120.570 0.085 0.000 2.142 56 I HA -0.301 3.866 4.170 -0.005 0.000 0.240 56 I C 2.306 178.371 176.117 -0.086 0.000 1.078 56 I CA 1.147 62.451 61.300 0.008 0.000 1.343 56 I CB -0.286 37.651 38.000 -0.105 0.000 1.046 56 I HN 0.112 nan 8.210 nan 0.000 0.405 57 I N 0.598 121.083 120.570 -0.141 0.000 2.194 57 I HA -0.320 3.847 4.170 -0.005 0.000 0.246 57 I C 2.260 178.399 176.117 0.037 0.000 1.093 57 I CA 1.634 62.829 61.300 -0.175 0.000 1.355 57 I CB -0.404 37.387 38.000 -0.349 0.000 1.046 57 I HN 0.177 nan 8.210 nan 0.000 0.413 58 K N -0.158 120.240 120.400 -0.004 0.000 2.432 58 K HA -0.027 4.290 4.320 -0.005 0.000 0.196 58 K C 1.356 178.000 176.600 0.074 0.000 1.038 58 K CA 1.432 57.732 56.287 0.021 0.000 0.986 58 K CB 0.048 32.534 32.500 -0.025 0.000 0.782 58 K HN 0.472 nan 8.250 nan 0.000 0.485 59 T N -2.806 111.831 114.554 0.139 0.000 3.111 59 T HA 0.119 4.466 4.350 -0.005 0.000 0.284 59 T C 0.326 175.218 174.700 0.321 0.000 0.983 59 T CA -0.593 61.634 62.100 0.211 0.000 0.900 59 T CB 0.296 69.319 68.868 0.259 0.000 1.132 59 T HN 0.012 nan 8.240 nan 0.000 0.531 60 S N 0.262 116.089 115.700 0.212 0.000 2.689 60 S HA 0.843 5.309 4.470 -0.005 0.000 0.306 60 S C -0.377 174.300 174.600 0.127 0.000 1.104 60 S CA -0.564 57.729 58.200 0.155 0.000 0.973 60 S CB 2.044 65.061 63.200 -0.305 0.000 1.121 60 S HN 0.305 nan 8.310 nan 0.000 0.523 61 T N -1.262 113.354 114.554 0.104 0.000 2.716 61 T HA 0.703 5.050 4.350 -0.005 0.000 0.286 61 T C 0.705 175.465 174.700 0.101 0.000 1.052 61 T CA 0.709 62.820 62.100 0.018 0.000 1.024 61 T CB 0.590 69.445 68.868 -0.021 0.000 1.349 61 T HN 2.249 nan 8.240 nan 0.000 0.525 62 G N 0.537 109.383 108.800 0.076 0.000 2.574 62 G HA2 -0.153 3.803 3.960 -0.005 0.000 0.282 62 G HA3 -0.153 3.803 3.960 -0.005 0.000 0.282 62 G C 1.182 176.172 174.900 0.149 0.000 1.257 62 G CA 0.549 45.712 45.100 0.105 0.000 0.956 62 G HN 1.647 nan 8.290 nan 0.000 0.560 63 G N -1.121 107.751 108.800 0.119 0.000 2.442 63 G HA2 0.040 3.997 3.960 -0.005 0.000 0.219 63 G HA3 0.040 3.997 3.960 -0.005 0.000 0.219 63 G C 1.902 176.848 174.900 0.078 0.000 1.141 63 G CA 2.465 47.633 45.100 0.113 0.000 0.763 63 G HN 1.298 nan 8.290 nan 0.000 0.554 64 V N 0.326 120.262 119.914 0.035 0.000 2.295 64 V HA -0.159 3.958 4.120 -0.005 0.000 0.246 64 V C 2.313 178.343 176.094 -0.105 0.000 1.049 64 V CA 1.951 64.201 62.300 -0.083 0.000 1.024 64 V CB -0.637 31.037 31.823 -0.249 0.000 0.648 64 V HN 0.414 nan 8.190 nan 0.000 0.447 65 F N 1.624 121.484 119.950 -0.150 0.000 2.102 65 F HA -0.171 4.354 4.527 -0.003 0.000 0.298 65 F C 2.321 178.064 175.800 -0.094 0.000 1.105 65 F CA 1.961 59.877 58.000 -0.140 0.000 1.239 65 F CB -0.375 38.570 39.000 -0.092 0.000 0.991 65 F HN 0.161 nan 8.300 nan 0.000 0.474 66 N N 0.972 119.717 118.700 0.074 0.000 2.043 66 N HA -0.210 4.527 4.740 -0.005 0.000 0.193 66 N C 1.441 176.853 175.510 -0.162 0.000 1.037 66 N CA 1.986 55.055 53.050 0.032 0.000 0.851 66 N CB -0.896 37.705 38.487 0.189 0.000 1.027 66 N HN 0.444 nan 8.380 nan 0.000 0.422 67 N N 0.544 119.202 118.700 -0.071 0.000 2.106 67 N HA -0.038 4.699 4.740 -0.005 0.000 0.188 67 N C 1.743 177.137 175.510 -0.193 0.000 1.029 67 N CA 1.415 54.439 53.050 -0.044 0.000 0.848 67 N CB -0.186 38.358 38.487 0.096 0.000 1.007 67 N HN 0.226 nan 8.380 nan 0.000 0.423 68 A N 0.857 123.523 122.820 -0.257 0.000 1.902 68 A HA 0.025 4.342 4.320 -0.005 0.000 0.217 68 A C 2.275 179.639 177.584 -0.365 0.000 1.181 68 A CA 1.722 53.571 52.037 -0.314 0.000 0.623 68 A CB -0.977 17.814 19.000 -0.348 0.000 0.818 68 A HN 0.340 nan 8.150 nan 0.000 0.443 69 A N -1.338 121.136 122.820 -0.577 0.000 1.898 69 A HA -0.146 4.171 4.320 -0.005 0.000 0.216 69 A C 2.105 179.471 177.584 -0.364 0.000 1.181 69 A CA 1.538 53.213 52.037 -0.603 0.000 0.620 69 A CB -0.421 17.928 19.000 -1.084 0.000 0.819 69 A HN 0.470 nan 8.150 nan 0.000 0.442 70 Q N -0.317 119.224 119.800 -0.433 0.000 2.167 70 Q HA -0.067 4.270 4.340 -0.005 0.000 0.202 70 Q C 2.057 177.959 176.000 -0.162 0.000 0.970 70 Q CA 1.091 56.629 55.803 -0.442 0.000 0.855 70 Q CB -0.379 27.607 28.738 -1.252 0.000 0.911 70 Q HN 0.796 nan 8.270 nan 0.000 0.438 71 I N -1.021 119.483 120.570 -0.110 0.000 2.179 71 I HA -0.267 3.900 4.170 -0.005 0.000 0.242 71 I C 2.197 178.414 176.117 0.168 0.000 1.088 71 I CA 1.317 62.699 61.300 0.137 0.000 1.357 71 I CB -0.393 37.654 38.000 0.079 0.000 1.051 71 I HN 0.245 nan 8.210 nan 0.000 0.409 72 W N 2.246 123.483 121.300 -0.105 0.000 2.358 72 W HA -0.206 4.452 4.660 -0.004 0.000 0.303 72 W C 2.475 178.948 176.519 -0.077 0.000 1.208 72 W CA 1.560 58.863 57.345 -0.070 0.000 1.274 72 W CB -0.182 29.184 29.460 -0.157 0.000 1.138 72 W HN 0.073 nan 8.180 nan 0.000 0.515 73 N N -0.590 118.167 118.700 0.095 0.000 2.104 73 N HA -0.212 4.524 4.740 -0.005 0.000 0.190 73 N C 1.293 176.550 175.510 -0.422 0.000 1.024 73 N CA 2.084 54.941 53.050 -0.320 0.000 0.853 73 N CB -1.029 36.800 38.487 -1.096 0.000 1.008 73 N HN 0.342 nan 8.380 nan 0.000 0.424 74 H N -0.200 118.662 119.070 -0.347 0.000 2.357 74 H HA 0.045 4.598 4.556 -0.005 0.000 0.301 74 H C 1.979 177.047 175.328 -0.433 0.000 1.082 74 H CA 1.689 57.437 56.048 -0.501 0.000 1.342 74 H CB -0.391 28.779 29.762 -0.987 0.000 1.389 74 H HN 0.139 nan 8.280 nan 0.000 0.511 75 T N 0.416 114.980 114.554 0.017 0.000 2.746 75 T HA -0.175 4.172 4.350 -0.005 0.000 0.267 75 T C 1.728 176.397 174.700 -0.052 0.000 1.039 75 T CA 1.277 63.494 62.100 0.194 0.000 1.142 75 T CB -0.449 68.500 68.868 0.135 0.000 0.866 75 T HN 0.234 nan 8.240 nan 0.000 0.444 76 F N 0.746 120.481 119.950 -0.358 0.000 2.102 76 F HA -0.122 4.402 4.527 -0.004 0.000 0.298 76 F C 2.172 177.892 175.800 -0.133 0.000 1.105 76 F CA 1.121 58.935 58.000 -0.311 0.000 1.239 76 F CB -0.470 38.244 39.000 -0.477 0.000 0.991 76 F HN 0.154 nan 8.300 nan 0.000 0.474 77 Y N -0.169 120.081 120.300 -0.083 0.000 2.081 77 Y HA -0.326 4.221 4.550 -0.005 0.000 0.280 77 Y C 2.075 177.886 175.900 -0.149 0.000 1.163 77 Y CA 1.966 59.979 58.100 -0.145 0.000 1.135 77 Y CB -1.293 36.997 38.460 -0.283 0.000 0.970 77 Y HN 0.214 nan 8.280 nan 0.000 0.498 78 W N 0.445 121.672 121.300 -0.122 0.000 2.325 78 W HA -0.246 4.411 4.660 -0.004 0.000 0.299 78 W C 2.180 178.533 176.519 -0.277 0.000 1.215 78 W CA 1.164 58.393 57.345 -0.195 0.000 1.244 78 W CB -0.685 28.702 29.460 -0.122 0.000 1.140 78 W HN 0.123 nan 8.180 nan 0.000 0.523 79 N N -0.913 117.585 118.700 -0.338 0.000 2.453 79 N HA -0.096 4.641 4.740 -0.005 0.000 0.183 79 N C 1.115 176.108 175.510 -0.862 0.000 1.041 79 N CA 0.939 53.481 53.050 -0.847 0.000 0.900 79 N CB -0.270 37.143 38.487 -1.789 0.000 0.961 79 N HN 0.071 nan 8.380 nan 0.000 0.443 80 C N 0.366 119.350 119.300 -0.527 0.000 2.562 80 C HA 0.212 4.669 4.460 -0.005 0.000 0.266 80 C C 0.659 175.462 174.990 -0.311 0.000 1.382 80 C CA -0.256 58.596 59.018 -0.276 0.000 1.742 80 C CB -1.253 26.433 27.740 -0.091 0.000 1.812 80 C HN 0.282 nan 8.230 nan 0.000 0.559 81 L N 0.722 121.800 121.223 -0.242 0.000 2.334 81 L HA 0.770 5.107 4.340 -0.005 0.000 0.273 81 L C -0.097 176.653 176.870 -0.199 0.000 1.013 81 L CA -0.111 54.573 54.840 -0.259 0.000 0.816 81 L CB 1.185 43.102 42.059 -0.237 0.000 1.278 81 L HN 0.064 nan 8.230 nan 0.000 0.431 82 A N 2.783 125.423 122.820 -0.299 0.000 2.594 82 A HA 0.790 5.107 4.320 -0.005 0.000 0.296 82 A C -2.903 174.548 177.584 -0.221 0.000 1.061 82 A CA -1.087 50.821 52.037 -0.216 0.000 0.689 82 A CB 1.721 20.666 19.000 -0.092 0.000 1.280 82 A HN 0.383 nan 8.150 nan 0.000 0.406 83 P HA 0.205 nan 4.420 nan 0.000 0.274 83 P C -0.489 176.783 177.300 -0.047 0.000 1.237 83 P CA 0.077 63.115 63.100 -0.102 0.000 0.793 83 P CB 0.326 31.982 31.700 -0.074 0.000 0.977 84 N N -1.670 117.020 118.700 -0.016 0.000 2.716 84 N HA -0.188 4.549 4.740 -0.005 0.000 0.250 84 N C 0.217 175.728 175.510 0.002 0.000 1.033 84 N CA 1.418 54.470 53.050 0.002 0.000 0.727 84 N CB -1.595 36.895 38.487 0.004 0.000 0.950 84 N HN 0.663 nan 8.380 nan 0.000 0.541 85 A N -1.076 121.736 122.820 -0.013 0.000 3.988 85 A HA 0.954 5.271 4.320 -0.005 0.000 0.178 85 A C 1.085 178.677 177.584 0.012 0.000 0.740 85 A CA 0.651 52.683 52.037 -0.008 0.000 0.806 85 A CB 0.233 19.186 19.000 -0.078 0.000 1.517 85 A HN 1.266 nan 8.150 nan 0.000 0.811 86 G N -1.870 106.919 108.800 -0.019 0.000 2.598 86 G HA2 0.408 4.365 3.960 -0.005 0.000 0.244 86 G HA3 0.408 4.365 3.960 -0.005 0.000 0.244 86 G C 1.548 176.596 174.900 0.246 0.000 1.302 86 G CA 0.851 45.980 45.100 0.048 0.000 0.903 86 G HN 2.923 nan 8.290 nan 0.000 0.575 87 G N -1.280 107.653 108.800 0.222 0.000 2.574 87 G HA2 -0.022 3.935 3.960 -0.005 0.000 0.282 87 G HA3 -0.022 3.935 3.960 -0.005 0.000 0.282 87 G C 0.206 175.130 174.900 0.041 0.000 1.257 87 G CA 1.076 46.267 45.100 0.151 0.000 0.956 87 G HN 1.458 nan 8.290 nan 0.000 0.560 88 Q N 1.590 121.231 119.800 -0.265 0.000 2.235 88 Q HA 0.444 4.781 4.340 -0.005 0.000 0.250 88 Q C -1.924 173.475 176.000 -1.002 0.000 0.909 88 Q CA -1.457 53.844 55.803 -0.836 0.000 0.910 88 Q CB 1.655 30.065 28.738 -0.546 0.000 1.223 88 Q HN 0.509 nan 8.270 nan 0.000 0.432 89 P HA 0.008 nan 4.420 nan 0.000 0.272 89 P C -0.601 176.276 177.300 -0.705 0.000 1.223 89 P CA -0.024 62.198 63.100 -1.463 0.000 0.784 89 P CB 0.900 31.540 31.700 -1.767 0.000 0.923 90 T N -2.428 111.867 114.554 -0.432 0.000 2.807 90 T HA 0.691 5.038 4.350 -0.005 0.000 0.277 90 T C 0.577 175.167 174.700 -0.184 0.000 1.006 90 T CA 0.049 61.996 62.100 -0.254 0.000 1.006 90 T CB 1.060 69.830 68.868 -0.164 0.000 1.274 90 T HN 0.752 nan 8.240 nan 0.000 0.569 91 G N 0.597 109.324 108.800 -0.121 0.000 2.539 91 G HA2 0.046 4.003 3.960 -0.005 0.000 0.256 91 G HA3 0.046 4.003 3.960 -0.005 0.000 0.256 91 G C 1.100 175.955 174.900 -0.075 0.000 1.233 91 G CA 0.683 45.737 45.100 -0.078 0.000 0.936 91 G HN 1.735 nan 8.290 nan 0.000 0.571 92 A N -1.294 121.497 122.820 -0.048 0.000 2.015 92 A HA 0.315 4.632 4.320 -0.005 0.000 0.219 92 A C 2.701 180.259 177.584 -0.043 0.000 1.163 92 A CA 2.952 54.969 52.037 -0.034 0.000 0.646 92 A CB -0.388 18.605 19.000 -0.013 0.000 0.806 92 A HN 1.435 nan 8.150 nan 0.000 0.448 93 V N -0.246 119.631 119.914 -0.061 0.000 2.323 93 V HA -0.191 3.926 4.120 -0.005 0.000 0.244 93 V C 3.061 179.057 176.094 -0.163 0.000 1.041 93 V CA 1.694 63.947 62.300 -0.078 0.000 1.025 93 V CB -1.201 30.599 31.823 -0.037 0.000 0.656 93 V HN 0.591 nan 8.190 nan 0.000 0.451 94 A N 0.286 122.962 122.820 -0.240 0.000 1.903 94 A HA -0.265 4.052 4.320 -0.005 0.000 0.219 94 A C 2.394 179.906 177.584 -0.120 0.000 1.191 94 A CA 2.646 54.536 52.037 -0.245 0.000 0.638 94 A CB -0.906 17.939 19.000 -0.259 0.000 0.823 94 A HN 0.610 nan 8.150 nan 0.000 0.451 95 A N -0.645 122.125 122.820 -0.083 0.000 1.930 95 A HA 0.251 4.568 4.320 -0.005 0.000 0.217 95 A C 2.481 180.053 177.584 -0.020 0.000 1.175 95 A CA 1.867 53.879 52.037 -0.042 0.000 0.627 95 A CB -0.912 18.066 19.000 -0.036 0.000 0.815 95 A HN 1.094 nan 8.150 nan 0.000 0.443 96 A N -0.005 122.803 122.820 -0.020 0.000 1.902 96 A HA -0.076 4.241 4.320 -0.005 0.000 0.217 96 A C 2.107 179.712 177.584 0.036 0.000 1.181 96 A CA 1.539 53.579 52.037 0.004 0.000 0.623 96 A CB -0.543 18.465 19.000 0.015 0.000 0.818 96 A HN 0.483 nan 8.150 nan 0.000 0.443 97 I N -0.255 120.334 120.570 0.032 0.000 2.353 97 I HA -0.196 3.971 4.170 -0.005 0.000 0.248 97 I C 1.767 178.013 176.117 0.216 0.000 1.119 97 I CA 1.248 62.633 61.300 0.140 0.000 1.417 97 I CB -0.364 37.590 38.000 -0.077 0.000 1.078 97 I HN 0.243 nan 8.210 nan 0.000 0.421 98 D N 1.192 121.652 120.400 0.100 0.000 2.117 98 D HA -0.163 4.474 4.640 -0.005 0.000 0.197 98 D C 2.266 178.604 176.300 0.064 0.000 0.987 98 D CA 1.583 55.638 54.000 0.091 0.000 0.829 98 D CB -0.257 40.568 40.800 0.041 0.000 0.961 98 D HN 0.330 nan 8.370 nan 0.000 0.460 99 A N 0.888 123.723 122.820 0.025 0.000 1.908 99 A HA -0.062 4.255 4.320 -0.005 0.000 0.218 99 A C 2.267 179.817 177.584 -0.056 0.000 1.181 99 A CA 2.416 54.447 52.037 -0.010 0.000 0.627 99 A CB -0.612 18.377 19.000 -0.020 0.000 0.818 99 A HN 0.260 nan 8.150 nan 0.000 0.445 100 A N -2.228 120.525 122.820 -0.111 0.000 1.975 100 A HA 0.343 4.659 4.320 -0.005 0.000 0.215 100 A C 1.507 178.782 177.584 -0.514 0.000 1.170 100 A CA 1.173 52.969 52.037 -0.401 0.000 0.656 100 A CB -0.248 18.364 19.000 -0.648 0.000 0.821 100 A HN 0.498 nan 8.150 nan 0.000 0.449 101 F N -2.426 117.588 119.950 0.107 0.000 2.767 101 F HA 0.420 4.944 4.527 -0.006 0.000 0.323 101 F C 1.783 177.640 175.800 0.096 0.000 1.091 101 F CA 0.407 58.490 58.000 0.138 0.000 1.192 101 F CB 0.838 39.988 39.000 0.251 0.000 1.056 101 F HN 0.374 nan 8.300 nan 0.000 0.571 102 G N 0.645 109.565 108.800 0.200 0.000 2.729 102 G HA2 -0.227 3.730 3.960 -0.005 0.000 0.216 102 G HA3 -0.227 3.730 3.960 -0.005 0.000 0.216 102 G C 0.292 175.265 174.900 0.122 0.000 1.252 102 G CA 0.126 45.302 45.100 0.127 0.000 0.751 102 G HN 0.723 nan 8.290 nan 0.000 0.527 103 S N -1.012 114.783 115.700 0.159 0.000 2.625 103 S HA 0.661 5.128 4.470 -0.005 0.000 0.271 103 S C 0.354 175.066 174.600 0.187 0.000 1.161 103 S CA 0.329 58.611 58.200 0.136 0.000 0.820 103 S CB 1.490 64.739 63.200 0.081 0.000 1.137 103 S HN 1.305 nan 8.310 nan 0.000 0.470 104 F N 1.837 121.797 119.950 0.015 0.000 2.095 104 F HA -0.022 4.502 4.527 -0.005 0.000 0.298 104 F C 2.288 178.095 175.800 0.012 0.000 1.104 104 F CA 2.189 60.194 58.000 0.009 0.000 1.232 104 F CB -0.475 38.463 39.000 -0.103 0.000 0.987 104 F HN 0.717 nan 8.300 nan 0.000 0.475 105 E N 0.605 120.682 120.200 -0.204 0.000 2.097 105 E HA -0.244 4.103 4.350 -0.005 0.000 0.196 105 E C 2.157 178.582 176.600 -0.293 0.000 1.000 105 E CA 1.827 58.025 56.400 -0.337 0.000 0.804 105 E CB -0.485 29.128 29.700 -0.145 0.000 0.740 105 E HN 0.639 nan 8.360 nan 0.000 0.454 106 E N -0.181 119.949 120.200 -0.116 0.000 2.072 106 E HA -0.138 4.209 4.350 -0.005 0.000 0.191 106 E C 1.915 178.476 176.600 -0.066 0.000 0.985 106 E CA 0.718 57.091 56.400 -0.044 0.000 0.801 106 E CB -0.274 29.471 29.700 0.075 0.000 0.750 106 E HN 0.193 nan 8.360 nan 0.000 0.452 107 F N 2.310 122.141 119.950 -0.199 0.000 2.095 107 F HA -0.214 4.310 4.527 -0.005 0.000 0.298 107 F C 2.152 177.728 175.800 -0.373 0.000 1.104 107 F CA 1.673 59.422 58.000 -0.418 0.000 1.232 107 F CB -0.063 38.662 39.000 -0.458 0.000 0.987 107 F HN -0.224 nan 8.300 nan 0.000 0.475 108 K N 0.358 120.265 120.400 -0.823 0.000 2.063 108 K HA -0.179 4.138 4.320 -0.005 0.000 0.208 108 K C 2.253 178.510 176.600 -0.571 0.000 1.048 108 K CA 1.351 56.980 56.287 -1.097 0.000 0.928 108 K CB -0.513 31.098 32.500 -1.481 0.000 0.713 108 K HN 0.381 nan 8.250 nan 0.000 0.442 109 A N 1.443 124.024 122.820 -0.399 0.000 1.898 109 A HA -0.142 4.175 4.320 -0.005 0.000 0.216 109 A C 1.917 179.421 177.584 -0.134 0.000 1.181 109 A CA 1.363 53.276 52.037 -0.208 0.000 0.620 109 A CB -0.294 18.613 19.000 -0.155 0.000 0.819 109 A HN 0.181 nan 8.150 nan 0.000 0.442 110 K N -1.150 119.156 120.400 -0.157 0.000 2.001 110 K HA -0.101 4.216 4.320 -0.005 0.000 0.208 110 K C 1.803 178.353 176.600 -0.083 0.000 1.048 110 K CA 1.343 57.577 56.287 -0.087 0.000 0.932 110 K CB -0.734 31.746 32.500 -0.034 0.000 0.715 110 K HN 0.510 nan 8.250 nan 0.000 0.437 111 F N 2.499 122.236 119.950 -0.355 0.000 2.095 111 F HA -0.261 4.263 4.527 -0.004 0.000 0.298 111 F C 2.319 178.078 175.800 -0.068 0.000 1.104 111 F CA 1.894 59.754 58.000 -0.234 0.000 1.232 111 F CB -0.476 38.299 39.000 -0.375 0.000 0.987 111 F HN 0.015 nan 8.300 nan 0.000 0.475 112 T N -0.651 114.045 114.554 0.237 0.000 2.720 112 T HA -0.274 4.073 4.350 -0.005 0.000 0.268 112 T C 1.478 176.166 174.700 -0.020 0.000 1.037 112 T CA 1.826 64.024 62.100 0.162 0.000 1.144 112 T CB -0.576 68.433 68.868 0.235 0.000 0.864 112 T HN 0.452 nan 8.240 nan 0.000 0.444 113 D N 0.478 120.854 120.400 -0.041 0.000 2.117 113 D HA -0.081 4.556 4.640 -0.005 0.000 0.198 113 D C 2.282 178.532 176.300 -0.083 0.000 0.982 113 D CA 1.307 55.275 54.000 -0.054 0.000 0.828 113 D CB -0.293 40.484 40.800 -0.038 0.000 0.967 113 D HN 0.259 nan 8.370 nan 0.000 0.464 114 S N -1.104 114.524 115.700 -0.121 0.000 2.399 114 S HA -0.112 4.355 4.470 -0.005 0.000 0.231 114 S C 1.977 176.457 174.600 -0.200 0.000 1.022 114 S CA 1.356 59.469 58.200 -0.145 0.000 0.983 114 S CB -0.430 62.670 63.200 -0.166 0.000 0.803 114 S HN 0.399 nan 8.310 nan 0.000 0.480 115 A N 1.128 123.777 122.820 -0.285 0.000 1.874 115 A HA 0.183 4.500 4.320 -0.005 0.000 0.214 115 A C 2.087 179.559 177.584 -0.187 0.000 1.189 115 A CA 1.059 52.916 52.037 -0.300 0.000 0.615 115 A CB -0.729 18.026 19.000 -0.410 0.000 0.830 115 A HN 0.571 nan 8.150 nan 0.000 0.443 116 I N 0.214 120.697 120.570 -0.144 0.000 2.264 116 I HA -0.274 3.893 4.170 -0.005 0.000 0.248 116 I C 1.405 177.480 176.117 -0.069 0.000 1.111 116 I CA 1.512 62.746 61.300 -0.109 0.000 1.382 116 I CB -0.302 37.649 38.000 -0.081 0.000 1.060 116 I HN 0.394 nan 8.210 nan 0.000 0.418 117 N N 0.123 118.791 118.700 -0.055 0.000 2.270 117 N HA -0.002 4.735 4.740 -0.005 0.000 0.198 117 N C 0.222 175.745 175.510 0.020 0.000 1.117 117 N CA -0.185 52.862 53.050 -0.006 0.000 0.845 117 N CB 0.066 38.547 38.487 -0.010 0.000 0.980 117 N HN 0.126 nan 8.380 nan 0.000 0.486 118 N N 1.367 120.053 118.700 -0.022 0.000 2.399 118 N HA -0.005 4.732 4.740 -0.005 0.000 0.259 118 N C -1.156 174.367 175.510 0.022 0.000 1.160 118 N CA -0.108 52.938 53.050 -0.007 0.000 0.946 118 N CB -0.022 38.421 38.487 -0.074 0.000 1.156 118 N HN 0.063 nan 8.380 nan 0.000 0.489 119 F N 3.709 123.612 119.950 -0.078 0.000 2.467 119 F HA 0.441 4.966 4.527 -0.004 0.000 0.362 119 F C 1.258 176.986 175.800 -0.119 0.000 1.090 119 F CA 0.985 58.934 58.000 -0.085 0.000 1.202 119 F CB 0.032 38.994 39.000 -0.064 0.000 1.113 119 F HN 0.710 nan 8.300 nan 0.000 0.541 120 G N 3.239 111.553 108.800 -0.810 0.000 2.632 120 G HA2 -0.191 3.766 3.960 -0.005 0.000 0.224 120 G HA3 -0.191 3.766 3.960 -0.005 0.000 0.224 120 G C -0.692 173.878 174.900 -0.550 0.000 1.341 120 G CA -0.572 44.122 45.100 -0.676 0.000 0.880 120 G HN 0.816 nan 8.290 nan 0.000 0.566 121 S N 0.784 116.063 115.700 -0.702 0.000 2.498 121 S HA 0.560 5.027 4.470 -0.005 0.000 0.281 121 S C 0.617 174.771 174.600 -0.742 0.000 1.265 121 S CA 0.802 58.314 58.200 -1.147 0.000 1.071 121 S CB 0.433 62.403 63.200 -2.050 0.000 0.894 121 S HN 1.925 nan 8.310 nan 0.000 0.491 122 S N 2.162 117.536 115.700 -0.544 0.000 2.661 122 S HA 0.744 5.210 4.470 -0.005 0.000 0.268 122 S C -2.157 172.273 174.600 -0.283 0.000 1.162 122 S CA -1.201 56.903 58.200 -0.160 0.000 0.817 122 S CB 0.729 63.868 63.200 -0.103 0.000 1.141 122 S HN 0.629 nan 8.310 nan 0.000 0.477 123 W N 0.207 121.501 121.300 -0.010 0.000 2.957 123 W HA 0.630 5.286 4.660 -0.007 0.000 0.336 123 W C -0.796 175.544 176.519 -0.298 0.000 1.087 123 W CA -0.338 56.867 57.345 -0.233 0.000 1.235 123 W CB 2.363 31.689 29.460 -0.224 0.000 1.399 123 W HN 0.678 nan 8.180 nan 0.000 0.480 124 T N 2.144 116.523 114.554 -0.291 0.000 2.794 124 T HA 0.471 4.817 4.350 -0.005 0.000 0.280 124 T C -1.248 173.282 174.700 -0.283 0.000 0.987 124 T CA -0.334 61.579 62.100 -0.311 0.000 0.993 124 T CB 0.613 69.109 68.868 -0.619 0.000 0.939 124 T HN 0.227 nan 8.240 nan 0.000 0.449 125 W N 2.580 123.976 121.300 0.160 0.000 2.761 125 W HA 0.668 5.325 4.660 -0.006 0.000 0.340 125 W C -0.755 176.090 176.519 0.544 0.000 1.072 125 W CA -1.064 56.514 57.345 0.387 0.000 1.215 125 W CB 0.962 30.576 29.460 0.257 0.000 1.420 125 W HN 0.366 nan 8.180 nan 0.000 0.519 126 L N 4.979 126.756 121.223 0.923 0.000 2.272 126 L HA 0.776 5.113 4.340 -0.005 0.000 0.289 126 L C -0.435 176.787 176.870 0.586 0.000 1.032 126 L CA -0.878 54.421 54.840 0.766 0.000 0.810 126 L CB 0.505 43.000 42.059 0.726 0.000 1.205 126 L HN 0.341 nan 8.230 nan 0.000 0.422 127 V N 2.246 122.431 119.914 0.451 0.000 2.960 127 V HA 0.655 4.772 4.120 -0.005 0.000 0.315 127 V C -0.657 175.575 176.094 0.231 0.000 1.087 127 V CA -1.009 61.467 62.300 0.294 0.000 0.982 127 V CB 1.762 33.690 31.823 0.175 0.000 1.039 127 V HN 0.858 nan 8.190 nan 0.000 0.437 128 K N 2.576 123.071 120.400 0.160 0.000 2.265 128 K HA 0.465 4.782 4.320 -0.005 0.000 0.267 128 K C -0.109 176.534 176.600 0.071 0.000 0.994 128 K CA -0.372 55.984 56.287 0.114 0.000 0.860 128 K CB 0.766 33.325 32.500 0.098 0.000 1.099 128 K HN 0.950 nan 8.250 nan 0.000 0.448 129 N N 1.505 120.240 118.700 0.059 0.000 2.424 129 N HA 0.053 4.790 4.740 -0.005 0.000 0.257 129 N C 1.137 176.659 175.510 0.020 0.000 1.250 129 N CA 0.100 53.170 53.050 0.032 0.000 0.946 129 N CB 0.954 39.458 38.487 0.029 0.000 1.175 129 N HN 0.673 nan 8.380 nan 0.000 0.477 130 A N 1.136 123.960 122.820 0.007 0.000 1.915 130 A HA -0.294 4.023 4.320 -0.005 0.000 0.220 130 A C 1.689 179.277 177.584 0.007 0.000 1.198 130 A CA 2.373 54.412 52.037 0.003 0.000 0.647 130 A CB -0.753 18.245 19.000 -0.004 0.000 0.825 130 A HN 0.938 nan 8.150 nan 0.000 0.456 131 D N -2.133 118.271 120.400 0.006 0.000 2.348 131 D HA 0.184 4.821 4.640 -0.005 0.000 0.216 131 D C 1.264 177.568 176.300 0.007 0.000 0.970 131 D CA 1.606 55.609 54.000 0.005 0.000 0.889 131 D CB -0.477 40.324 40.800 0.002 0.000 0.912 131 D HN 1.049 nan 8.370 nan 0.000 0.524 132 G N -0.093 108.715 108.800 0.013 0.000 2.231 132 G HA2 -0.230 3.726 3.960 -0.005 0.000 0.206 132 G HA3 -0.230 3.726 3.960 -0.005 0.000 0.206 132 G C 0.316 175.226 174.900 0.016 0.000 0.996 132 G CA 0.287 45.397 45.100 0.016 0.000 0.645 132 G HN 0.764 nan 8.290 nan 0.000 0.498 133 S N 0.966 116.671 115.700 0.008 0.000 2.580 133 S HA 0.739 5.206 4.470 -0.005 0.000 0.274 133 S C 0.242 174.854 174.600 0.021 0.000 1.329 133 S CA -0.575 57.621 58.200 -0.007 0.000 1.036 133 S CB 2.109 65.295 63.200 -0.023 0.000 0.919 133 S HN 0.482 nan 8.310 nan 0.000 0.515 134 L N 1.629 122.852 121.223 0.000 0.000 2.418 134 L HA 0.772 5.109 4.340 -0.005 0.000 0.265 134 L C 0.474 177.418 176.870 0.124 0.000 1.143 134 L CA 0.186 55.086 54.840 0.100 0.000 0.809 134 L CB 0.859 43.013 42.059 0.159 0.000 1.124 134 L HN 1.109 nan 8.230 nan 0.000 0.456 135 A N 2.906 125.920 122.820 0.323 0.000 2.594 135 A HA 0.737 5.054 4.320 -0.005 0.000 0.295 135 A C -1.192 176.708 177.584 0.527 0.000 1.071 135 A CA -0.492 51.765 52.037 0.368 0.000 0.685 135 A CB 0.990 20.119 19.000 0.214 0.000 1.285 135 A HN 0.498 nan 8.150 nan 0.000 0.405 136 I N 2.054 122.937 120.570 0.521 0.000 2.321 136 I HA 0.507 4.674 4.170 -0.005 0.000 0.291 136 I C -0.261 176.035 176.117 0.298 0.000 0.998 136 I CA -0.833 60.737 61.300 0.451 0.000 1.227 136 I CB 1.574 39.803 38.000 0.381 0.000 1.368 136 I HN 0.563 nan 8.210 nan 0.000 0.466 137 V N 3.193 123.295 119.914 0.312 0.000 2.735 137 V HA 0.624 4.741 4.120 -0.005 0.000 0.310 137 V C -0.729 175.557 176.094 0.319 0.000 1.061 137 V CA -0.702 61.748 62.300 0.250 0.000 0.913 137 V CB 1.942 33.877 31.823 0.186 0.000 1.005 137 V HN 0.588 nan 8.190 nan 0.000 0.428 138 N N 2.566 121.399 118.700 0.221 0.000 2.443 138 N HA 0.762 5.499 4.740 -0.005 0.000 0.295 138 N C -0.086 175.596 175.510 0.287 0.000 1.076 138 N CA -0.130 53.059 53.050 0.231 0.000 0.919 138 N CB 1.930 40.479 38.487 0.104 0.000 1.176 138 N HN 1.114 nan 8.380 nan 0.000 0.487 139 T N -2.740 112.060 114.554 0.411 0.000 2.916 139 T HA 0.587 4.934 4.350 -0.005 0.000 0.292 139 T C -0.212 174.694 174.700 0.344 0.000 1.055 139 T CA -0.866 61.454 62.100 0.367 0.000 1.009 139 T CB 1.643 70.788 68.868 0.461 0.000 1.118 139 T HN 0.201 nan 8.240 nan 0.000 0.497 140 S N 1.432 117.290 115.700 0.263 0.000 2.475 140 S HA 0.592 5.059 4.470 -0.005 0.000 0.298 140 S C 0.494 175.272 174.600 0.297 0.000 1.119 140 S CA -0.179 58.144 58.200 0.205 0.000 1.085 140 S CB -0.217 63.052 63.200 0.115 0.000 1.028 140 S HN 0.919 nan 8.310 nan 0.000 0.489 141 N N 2.523 121.381 118.700 0.264 0.000 2.065 141 N HA -0.266 4.471 4.740 -0.005 0.000 0.169 141 N C 0.839 176.870 175.510 0.868 0.000 0.608 141 N CA 2.361 55.676 53.050 0.441 0.000 1.363 141 N CB -1.708 36.945 38.487 0.277 0.000 1.390 141 N HN 0.891 nan 8.380 nan 0.000 0.417 142 A N 0.289 123.468 122.820 0.598 0.000 2.303 142 A HA 0.687 5.003 4.320 -0.005 0.000 0.217 142 A C 0.862 178.620 177.584 0.290 0.000 1.205 142 A CA 1.076 53.353 52.037 0.400 0.000 0.875 142 A CB -0.267 18.855 19.000 0.204 0.000 0.910 142 A HN 0.943 nan 8.150 nan 0.000 0.501 143 A N -0.198 122.860 122.820 0.396 0.000 2.507 143 A HA 0.466 4.783 4.320 -0.005 0.000 0.235 143 A C 0.439 178.114 177.584 0.152 0.000 1.070 143 A CA 1.231 53.454 52.037 0.311 0.000 0.768 143 A CB -0.092 19.037 19.000 0.215 0.000 1.011 143 A HN 0.702 nan 8.150 nan 0.000 0.502 144 T N 1.473 116.004 114.554 -0.038 0.000 3.012 144 T HA 0.560 4.907 4.350 -0.005 0.000 0.330 144 T C -2.581 171.775 174.700 -0.573 0.000 1.321 144 T CA -0.884 60.970 62.100 -0.410 0.000 1.067 144 T CB 1.807 70.398 68.868 -0.462 0.000 1.235 144 T HN 0.370 nan 8.240 nan 0.000 0.479 145 P HA 0.093 nan 4.420 nan 0.000 0.244 145 P C 1.362 178.334 177.300 -0.548 0.000 1.211 145 P CA 0.032 62.750 63.100 -0.637 0.000 0.760 145 P CB 0.037 31.316 31.700 -0.701 0.000 0.961 146 L N 1.057 121.871 121.223 -0.682 0.000 2.201 146 L HA -0.047 4.290 4.340 -0.005 0.000 0.212 146 L C 1.943 178.568 176.870 -0.409 0.000 1.105 146 L CA 2.122 56.574 54.840 -0.646 0.000 0.775 146 L CB -1.332 40.067 42.059 -1.101 0.000 0.913 146 L HN 0.002 nan 8.230 nan 0.000 0.440 147 T N -4.176 110.189 114.554 -0.315 0.000 3.129 147 T HA 0.071 4.418 4.350 -0.005 0.000 0.251 147 T C 0.334 174.944 174.700 -0.150 0.000 1.117 147 T CA -0.246 61.746 62.100 -0.179 0.000 1.034 147 T CB -0.561 68.255 68.868 -0.086 0.000 0.968 147 T HN 0.172 nan 8.240 nan 0.000 0.526 148 D N 3.266 123.561 120.400 -0.176 0.000 2.280 148 D HA 0.175 4.812 4.640 -0.005 0.000 0.243 148 D C 0.219 176.452 176.300 -0.111 0.000 1.129 148 D CA -0.246 53.677 54.000 -0.129 0.000 0.848 148 D CB 1.202 41.924 40.800 -0.131 0.000 1.107 148 D HN 0.704 nan 8.370 nan 0.000 0.471 149 E N 0.884 121.037 120.200 -0.080 0.000 2.376 149 E HA 0.300 4.647 4.350 -0.005 0.000 0.266 149 E C 0.895 177.465 176.600 -0.051 0.000 1.009 149 E CA -0.206 56.156 56.400 -0.063 0.000 0.902 149 E CB 0.536 30.209 29.700 -0.046 0.000 0.972 149 E HN 0.564 nan 8.360 nan 0.000 0.439 150 G N 2.462 111.236 108.800 -0.044 0.000 2.268 150 G HA2 -0.279 3.678 3.960 -0.005 0.000 0.240 150 G HA3 -0.279 3.678 3.960 -0.005 0.000 0.240 150 G C 0.163 175.046 174.900 -0.028 0.000 1.010 150 G CA 0.059 45.142 45.100 -0.029 0.000 0.618 150 G HN 0.574 nan 8.290 nan 0.000 0.516 151 V N 1.992 121.875 119.914 -0.052 0.000 2.509 151 V HA 0.609 4.725 4.120 -0.005 0.000 0.284 151 V C 0.398 176.457 176.094 -0.058 0.000 1.047 151 V CA 0.379 62.648 62.300 -0.051 0.000 0.952 151 V CB 1.603 33.379 31.823 -0.079 0.000 0.988 151 V HN 0.301 nan 8.190 nan 0.000 0.469 152 T N 7.033 121.583 114.554 -0.007 0.000 2.809 152 T HA 0.368 4.715 4.350 -0.005 0.000 0.296 152 T C -2.668 172.079 174.700 0.077 0.000 1.015 152 T CA -1.310 60.807 62.100 0.030 0.000 0.954 152 T CB 1.463 70.372 68.868 0.067 0.000 0.950 152 T HN 0.408 nan 8.240 nan 0.000 0.450 153 P HA 0.180 nan 4.420 nan 0.000 0.264 153 P C 0.231 177.802 177.300 0.452 0.000 1.193 153 P CA -0.008 63.188 63.100 0.161 0.000 0.763 153 P CB 0.658 32.262 31.700 -0.160 0.000 0.810 154 L N 1.932 123.491 121.223 0.560 0.000 2.577 154 L HA 0.359 4.696 4.340 -0.005 0.000 0.225 154 L C 0.417 177.631 176.870 0.573 0.000 1.053 154 L CA 0.253 55.387 54.840 0.489 0.000 0.866 154 L CB 0.137 42.398 42.059 0.337 0.000 1.132 154 L HN 0.273 nan 8.230 nan 0.000 0.486 155 L N -0.997 120.674 121.223 0.748 0.000 2.556 155 L HA 0.621 4.958 4.340 -0.005 0.000 0.257 155 L C -1.053 176.270 176.870 0.755 0.000 0.955 155 L CA 0.128 55.344 54.840 0.628 0.000 0.850 155 L CB 2.389 44.673 42.059 0.375 0.000 1.398 155 L HN -0.159 nan 8.230 nan 0.000 0.412 156 T N 2.278 117.198 114.554 0.609 0.000 2.894 156 T HA 0.699 5.046 4.350 -0.005 0.000 0.309 156 T C -2.053 172.808 174.700 0.268 0.000 1.208 156 T CA -0.311 61.942 62.100 0.254 0.000 1.016 156 T CB 1.629 70.290 68.868 -0.345 0.000 1.192 156 T HN 0.697 nan 8.240 nan 0.000 0.491 157 V N 3.089 122.961 119.914 -0.069 0.000 2.540 157 V HA 0.546 4.663 4.120 -0.005 0.000 0.302 157 V C -0.817 175.047 176.094 -0.382 0.000 1.035 157 V CA -0.744 61.376 62.300 -0.301 0.000 0.873 157 V CB 1.793 33.011 31.823 -1.009 0.000 0.992 157 V HN 0.984 nan 8.190 nan 0.000 0.428 158 D N 4.625 124.597 120.400 -0.714 0.000 2.343 158 D HA 0.253 4.890 4.640 -0.005 0.000 0.255 158 D C 0.447 176.368 176.300 -0.631 0.000 1.187 158 D CA 0.329 53.551 54.000 -1.297 0.000 0.875 158 D CB 1.305 41.066 40.800 -1.733 0.000 1.136 158 D HN 0.550 nan 8.370 nan 0.000 0.469 159 L N 2.883 123.739 121.223 -0.612 0.000 2.906 159 L HA 0.291 4.628 4.340 -0.005 0.000 0.255 159 L C 0.178 176.890 176.870 -0.265 0.000 1.166 159 L CA -0.705 53.986 54.840 -0.249 0.000 0.977 159 L CB 0.143 42.073 42.059 -0.215 0.000 1.313 159 L HN 0.338 nan 8.230 nan 0.000 0.549 160 W N 1.699 122.523 121.300 -0.794 0.000 2.293 160 W HA -0.033 4.624 4.660 -0.004 0.000 0.342 160 W C 1.624 177.572 176.519 -0.952 0.000 1.274 160 W CA 0.209 57.045 57.345 -0.848 0.000 1.290 160 W CB 0.295 29.062 29.460 -1.156 0.000 1.176 160 W HN 0.077 nan 8.180 nan 0.000 0.570 161 E N 0.621 120.421 120.200 -0.667 0.000 2.153 161 E HA -0.271 4.075 4.350 -0.005 0.000 0.194 161 E C 2.042 178.118 176.600 -0.874 0.000 0.988 161 E CA 1.517 57.343 56.400 -0.956 0.000 0.811 161 E CB -0.285 29.069 29.700 -0.577 0.000 0.746 161 E HN 0.644 nan 8.360 nan 0.000 0.466 162 H N -0.412 118.354 119.070 -0.507 0.000 2.489 162 H HA 0.035 4.588 4.556 -0.005 0.000 0.295 162 H C 1.845 176.800 175.328 -0.622 0.000 1.082 162 H CA 0.910 56.643 56.048 -0.526 0.000 1.295 162 H CB -0.094 29.232 29.762 -0.726 0.000 1.380 162 H HN 0.122 nan 8.280 nan 0.000 0.548 163 A N 1.102 123.485 122.820 -0.728 0.000 2.067 163 A HA -0.122 4.194 4.320 -0.005 0.000 0.219 163 A C 1.555 179.035 177.584 -0.173 0.000 1.158 163 A CA 1.282 53.063 52.037 -0.427 0.000 0.661 163 A CB -0.637 18.137 19.000 -0.377 0.000 0.801 163 A HN 0.782 nan 8.150 nan 0.000 0.452 164 Y N -7.514 112.586 120.300 -0.334 0.000 2.515 164 Y HA 0.375 4.922 4.550 -0.006 0.000 0.267 164 Y C 1.510 177.404 175.900 -0.010 0.000 1.058 164 Y CA -0.637 57.337 58.100 -0.209 0.000 1.231 164 Y CB -0.295 37.739 38.460 -0.709 0.000 1.350 164 Y HN 0.019 nan 8.280 nan 0.000 0.554 165 Y N 1.568 121.672 120.300 -0.327 0.000 2.256 165 Y HA -0.163 4.383 4.550 -0.005 0.000 0.288 165 Y C 2.061 177.925 175.900 -0.060 0.000 1.155 165 Y CA 2.110 60.108 58.100 -0.169 0.000 1.203 165 Y CB -0.137 38.158 38.460 -0.274 0.000 0.980 165 Y HN 0.216 nan 8.280 nan 0.000 0.530 166 I N -0.479 120.113 120.570 0.036 0.000 2.252 166 I HA -0.299 3.868 4.170 -0.005 0.000 0.245 166 I C 1.638 177.693 176.117 -0.103 0.000 1.102 166 I CA 1.630 62.923 61.300 -0.011 0.000 1.385 166 I CB -0.214 37.796 38.000 0.017 0.000 1.064 166 I HN 0.162 nan 8.210 nan 0.000 0.414 167 D N -0.277 120.018 120.400 -0.175 0.000 2.277 167 D HA 0.008 4.645 4.640 -0.005 0.000 0.209 167 D C 1.428 177.273 176.300 -0.759 0.000 0.970 167 D CA 1.207 54.906 54.000 -0.503 0.000 0.874 167 D CB 0.223 40.589 40.800 -0.722 0.000 0.982 167 D HN 0.280 nan 8.370 nan 0.000 0.504 168 F N 0.210 120.175 119.950 0.025 0.000 2.746 168 F HA 0.280 4.804 4.527 -0.005 0.000 0.320 168 F C 1.186 176.900 175.800 -0.143 0.000 1.097 168 F CA -0.497 57.501 58.000 -0.003 0.000 1.195 168 F CB 0.414 39.458 39.000 0.073 0.000 1.056 168 F HN -0.358 nan 8.300 nan 0.000 0.562 169 R N 1.291 121.629 120.500 -0.270 0.000 3.750 169 R HA -0.306 4.031 4.340 -0.005 0.000 0.495 169 R C 1.257 177.166 176.300 -0.651 0.000 0.241 169 R CA 1.746 57.321 56.100 -0.876 0.000 1.551 169 R CB -1.675 28.331 30.300 -0.491 0.000 0.956 169 R HN 0.438 nan 8.270 nan 0.000 0.584 170 N N 1.814 120.299 118.700 -0.359 0.000 2.571 170 N HA -0.025 4.712 4.740 -0.005 0.000 0.189 170 N C 0.381 175.917 175.510 0.042 0.000 1.154 170 N CA 0.689 53.754 53.050 0.025 0.000 0.907 170 N CB 0.060 38.595 38.487 0.081 0.000 0.977 170 N HN 0.231 nan 8.380 nan 0.000 0.449 171 V N 1.878 121.792 119.914 -0.000 0.000 2.258 171 V HA 0.237 4.354 4.120 -0.005 0.000 0.258 171 V C 1.458 177.447 176.094 -0.176 0.000 1.121 171 V CA -0.567 61.707 62.300 -0.043 0.000 0.942 171 V CB 0.142 31.974 31.823 0.015 0.000 1.170 171 V HN 0.107 nan 8.190 nan 0.000 0.487 172 R N 3.458 123.781 120.500 -0.294 0.000 2.096 172 R HA -0.102 4.235 4.340 -0.005 0.000 0.235 172 R C -0.543 175.605 176.300 -0.253 0.000 1.127 172 R CA 1.530 57.374 56.100 -0.427 0.000 0.968 172 R CB -1.023 29.041 30.300 -0.393 0.000 0.861 172 R HN 0.531 nan 8.270 nan 0.000 0.440 173 P HA -0.135 nan 4.420 nan 0.000 0.218 173 P C 0.348 177.557 177.300 -0.153 0.000 1.148 173 P CA 1.293 64.323 63.100 -0.117 0.000 0.822 173 P CB 0.043 31.705 31.700 -0.064 0.000 0.784 174 D N -2.022 118.261 120.400 -0.194 0.000 2.117 174 D HA -0.176 4.461 4.640 -0.005 0.000 0.198 174 D C 1.830 177.652 176.300 -0.797 0.000 0.982 174 D CA 1.063 54.887 54.000 -0.293 0.000 0.828 174 D CB -1.034 39.725 40.800 -0.068 0.000 0.967 174 D HN 0.171 nan 8.370 nan 0.000 0.464 175 Y N 1.318 120.933 120.300 -1.143 0.000 2.128 175 Y HA -0.220 4.327 4.550 -0.006 0.000 0.284 175 Y C 2.071 177.668 175.900 -0.504 0.000 1.154 175 Y CA 1.424 58.869 58.100 -1.093 0.000 1.149 175 Y CB -0.283 37.775 38.460 -0.671 0.000 0.976 175 Y HN -0.154 nan 8.280 nan 0.000 0.505 176 M N -0.129 119.188 119.600 -0.473 0.000 2.213 176 M HA -0.108 4.368 4.480 -0.005 0.000 0.263 176 M C 2.455 178.673 176.300 -0.136 0.000 1.062 176 M CA 1.404 56.473 55.300 -0.385 0.000 1.105 176 M CB -2.073 30.429 32.600 -0.162 0.000 1.385 176 M HN 0.449 nan 8.290 nan 0.000 0.417 177 G N 0.087 108.837 108.800 -0.083 0.000 2.440 177 G HA2 -0.092 3.865 3.960 -0.005 0.000 0.218 177 G HA3 -0.092 3.865 3.960 -0.005 0.000 0.218 177 G C 1.697 176.580 174.900 -0.030 0.000 1.154 177 G CA 1.293 46.417 45.100 0.040 0.000 0.767 177 G HN 0.542 nan 8.290 nan 0.000 0.552 178 A N 0.495 123.227 122.820 -0.147 0.000 1.877 178 A HA 0.066 4.382 4.320 -0.005 0.000 0.216 178 A C 2.160 179.640 177.584 -0.174 0.000 1.186 178 A CA 1.611 53.592 52.037 -0.093 0.000 0.620 178 A CB -0.647 18.426 19.000 0.121 0.000 0.822 178 A HN 0.385 nan 8.150 nan 0.000 0.443 179 F N -0.434 119.241 119.950 -0.460 0.000 2.063 179 F HA -0.264 4.260 4.527 -0.004 0.000 0.298 179 F C 2.030 177.564 175.800 -0.444 0.000 1.109 179 F CA 2.010 59.674 58.000 -0.560 0.000 1.212 179 F CB -0.761 37.714 39.000 -0.876 0.000 0.973 179 F HN 0.423 nan 8.300 nan 0.000 0.480 180 W N -0.084 121.121 121.300 -0.157 0.000 2.374 180 W HA -0.134 4.522 4.660 -0.006 0.000 0.288 180 W C 2.667 179.057 176.519 -0.215 0.000 1.218 180 W CA 0.997 58.235 57.345 -0.177 0.000 1.245 180 W CB -0.837 28.639 29.460 0.027 0.000 1.126 180 W HN -0.121 nan 8.180 nan 0.000 0.545 181 S N 0.394 116.027 115.700 -0.111 0.000 2.447 181 S HA -0.045 4.421 4.470 -0.005 0.000 0.233 181 S C 1.563 175.985 174.600 -0.296 0.000 1.006 181 S CA 0.801 58.830 58.200 -0.285 0.000 0.957 181 S CB -0.214 62.483 63.200 -0.837 0.000 0.773 181 S HN 0.230 nan 8.310 nan 0.000 0.507 182 L N 0.845 121.857 121.223 -0.351 0.000 2.664 182 L HA 0.228 4.565 4.340 -0.005 0.000 0.233 182 L C -0.005 176.585 176.870 -0.465 0.000 1.113 182 L CA -0.137 54.498 54.840 -0.341 0.000 0.896 182 L CB 0.104 41.985 42.059 -0.297 0.000 1.163 182 L HN 0.019 nan 8.230 nan 0.000 0.497 183 V N 2.087 121.617 119.914 -0.640 0.000 2.539 183 V HA -0.148 3.969 4.120 -0.005 0.000 0.300 183 V C 0.610 176.251 176.094 -0.754 0.000 1.019 183 V CA 0.359 62.113 62.300 -0.909 0.000 1.160 183 V CB 0.042 31.121 31.823 -1.240 0.000 0.901 183 V HN 0.308 nan 8.190 nan 0.000 0.481 184 N N 4.751 123.099 118.700 -0.587 0.000 2.663 184 N HA 0.140 4.876 4.740 -0.005 0.000 0.250 184 N C 0.577 175.945 175.510 -0.238 0.000 1.129 184 N CA -0.179 52.691 53.050 -0.299 0.000 0.995 184 N CB 0.046 38.438 38.487 -0.159 0.000 1.324 184 N HN 0.691 nan 8.380 nan 0.000 0.512 185 W N 1.510 122.794 121.300 -0.026 0.000 2.392 185 W HA -0.137 4.520 4.660 -0.006 0.000 0.279 185 W C 2.156 178.674 176.519 -0.001 0.000 1.225 185 W CA 0.170 57.500 57.345 -0.026 0.000 1.233 185 W CB 0.004 29.420 29.460 -0.073 0.000 1.122 185 W HN 0.394 nan 8.180 nan 0.000 0.561 186 S N 0.390 116.209 115.700 0.197 0.000 2.365 186 S HA -0.273 4.194 4.470 -0.005 0.000 0.225 186 S C 1.504 176.193 174.600 0.148 0.000 1.039 186 S CA 1.638 59.924 58.200 0.143 0.000 1.033 186 S CB -0.855 62.411 63.200 0.111 0.000 0.887 186 S HN 0.322 nan 8.310 nan 0.000 0.447 187 F N 2.582 122.521 119.950 -0.019 0.000 2.113 187 F HA -0.076 4.448 4.527 -0.006 0.000 0.297 187 F C 2.163 177.956 175.800 -0.012 0.000 1.103 187 F CA 0.802 58.769 58.000 -0.055 0.000 1.248 187 F CB -0.669 38.241 39.000 -0.149 0.000 0.999 187 F HN -0.038 nan 8.300 nan 0.000 0.475 188 V N 0.420 120.324 119.914 -0.016 0.000 2.287 188 V HA -0.338 3.779 4.120 -0.005 0.000 0.248 188 V C 2.346 178.452 176.094 0.021 0.000 1.053 188 V CA 2.273 64.573 62.300 0.001 0.000 1.027 188 V CB -0.956 31.002 31.823 0.225 0.000 0.646 188 V HN 0.348 nan 8.190 nan 0.000 0.447 189 E N 0.375 120.623 120.200 0.080 0.000 2.070 189 E HA -0.283 4.064 4.350 -0.005 0.000 0.197 189 E C 2.322 178.920 176.600 -0.004 0.000 1.004 189 E CA 1.856 58.285 56.400 0.049 0.000 0.805 189 E CB -0.328 29.411 29.700 0.065 0.000 0.744 189 E HN 0.682 nan 8.360 nan 0.000 0.451 190 E N -0.116 120.060 120.200 -0.040 0.000 2.097 190 E HA -0.273 4.074 4.350 -0.005 0.000 0.196 190 E C 1.555 178.096 176.600 -0.098 0.000 1.000 190 E CA 1.504 57.866 56.400 -0.063 0.000 0.804 190 E CB -0.141 29.522 29.700 -0.063 0.000 0.740 190 E HN 0.286 nan 8.360 nan 0.000 0.454 191 N N 0.723 119.305 118.700 -0.196 0.000 2.270 191 N HA -0.134 4.603 4.740 -0.005 0.000 0.181 191 N C 1.913 177.422 175.510 -0.002 0.000 1.016 191 N CA 0.513 53.493 53.050 -0.116 0.000 0.870 191 N CB -0.360 38.035 38.487 -0.153 0.000 0.979 191 N HN 0.192 nan 8.380 nan 0.000 0.431 192 L N 1.288 122.516 121.223 0.009 0.000 2.083 192 L HA -0.006 4.331 4.340 -0.005 0.000 0.209 192 L C 1.888 178.776 176.870 0.030 0.000 1.083 192 L CA 1.270 56.133 54.840 0.039 0.000 0.752 192 L CB -0.609 41.476 42.059 0.042 0.000 0.899 192 L HN 0.098 nan 8.230 nan 0.000 0.433 193 A N -1.351 121.480 122.820 0.018 0.000 2.235 193 A HA -0.018 4.299 4.320 -0.005 0.000 0.208 193 A C 1.351 178.950 177.584 0.026 0.000 1.172 193 A CA 0.320 52.369 52.037 0.020 0.000 0.786 193 A CB -0.497 18.512 19.000 0.016 0.000 0.804 193 A HN 0.413 nan 8.150 nan 0.000 0.479 194 K N 0.000 120.419 120.400 0.032 0.000 2.780 194 K HA 0.000 4.317 4.320 -0.005 0.000 0.191 194 K CA 0.000 56.312 56.287 0.042 0.000 0.838 194 K CB 0.000 32.535 32.500 0.058 0.000 1.064 194 K HN 0.000 nan 8.250 nan 0.000 0.543