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 1yzt_1_A DATA FIRST_RESID 17 DATA SEQUENCE AYSFKVVLLG EGCVGKTSLV LRYCENKFND KHITTLQASF LTKKLNIGGK DATA SEQUENCE RVNLAIWDTA GXXXXXXXXX XXXRDSNGAI LVYDITDEDS FQKVKNWVKE DATA SEQUENCE LRKMLGNEIC LCIVGNKIDL EKERHVSIQE AESYAESVGA KHYHTSAKQN DATA SEQUENCE KGIEELFLDL CKRMIET 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 17 A HA 0.000 nan 4.320 nan 0.000 0.244 17 A C 0.000 177.444 177.584 -0.234 0.000 1.274 17 A CA 0.000 51.942 52.037 -0.159 0.000 0.836 17 A CB 0.000 18.878 19.000 -0.204 0.000 0.831 18 Y N 1.590 121.779 120.300 -0.185 0.000 2.526 18 Y HA 0.433 4.986 4.550 0.006 0.000 0.330 18 Y C 0.937 176.526 175.900 -0.518 0.000 1.156 18 Y CA 1.145 58.994 58.100 -0.417 0.000 1.419 18 Y CB 0.891 39.096 38.460 -0.425 0.000 1.250 18 Y HN 0.199 nan 8.280 nan 0.000 0.540 19 S N 5.531 120.943 115.700 -0.479 0.000 2.707 19 S HA 0.582 5.055 4.470 0.006 0.000 0.312 19 S C -1.206 173.179 174.600 -0.358 0.000 1.116 19 S CA -0.601 57.406 58.200 -0.321 0.000 1.078 19 S CB -0.102 63.016 63.200 -0.137 0.000 0.997 19 S HN 0.510 nan 8.310 nan 0.000 0.477 20 F N 3.015 123.025 119.950 0.099 0.000 2.495 20 F HA 0.527 5.057 4.527 0.006 0.000 0.327 20 F C 0.289 176.148 175.800 0.098 0.000 1.103 20 F CA -1.063 56.987 58.000 0.083 0.000 0.949 20 F CB 1.766 40.805 39.000 0.066 0.000 1.142 20 F HN 0.306 nan 8.300 nan 0.000 0.457 21 K N 2.732 123.309 120.400 0.295 0.000 2.235 21 K HA 0.694 5.017 4.320 0.006 0.000 0.266 21 K C -1.726 174.994 176.600 0.201 0.000 0.980 21 K CA -0.479 55.952 56.287 0.241 0.000 0.849 21 K CB 1.630 34.207 32.500 0.129 0.000 1.098 21 K HN 0.541 nan 8.250 nan 0.000 0.445 22 V N 4.729 124.791 119.914 0.248 0.000 2.656 22 V HA 0.390 4.513 4.120 0.006 0.000 0.307 22 V C -1.047 175.175 176.094 0.215 0.000 1.051 22 V CA -0.881 61.527 62.300 0.180 0.000 0.893 22 V CB 1.952 33.886 31.823 0.186 0.000 0.999 22 V HN 0.607 nan 8.190 nan 0.000 0.426 23 V N 6.615 126.589 119.914 0.100 0.000 2.555 23 V HA 0.623 4.747 4.120 0.006 0.000 0.302 23 V C -0.866 175.230 176.094 0.004 0.000 1.038 23 V CA -0.536 61.808 62.300 0.073 0.000 0.887 23 V CB 1.881 33.672 31.823 -0.052 0.000 0.991 23 V HN 0.722 nan 8.190 nan 0.000 0.434 24 L N 7.254 128.495 121.223 0.029 0.000 2.282 24 L HA 0.632 4.976 4.340 0.006 0.000 0.288 24 L C -0.413 176.392 176.870 -0.108 0.000 1.033 24 L CA 0.366 55.191 54.840 -0.025 0.000 0.807 24 L CB 1.411 43.495 42.059 0.042 0.000 1.209 24 L HN 0.511 nan 8.230 nan 0.000 0.423 25 L N 2.583 123.693 121.223 -0.188 0.000 2.393 25 L HA 1.018 5.361 4.340 0.006 0.000 0.260 25 L C 0.045 176.839 176.870 -0.126 0.000 1.002 25 L CA -0.644 54.006 54.840 -0.317 0.000 0.818 25 L CB 2.330 43.870 42.059 -0.865 0.000 1.369 25 L HN 0.682 nan 8.230 nan 0.000 0.412 26 G N 0.292 109.092 108.800 -0.001 0.000 2.350 26 G HA2 0.133 4.096 3.960 0.006 0.000 0.304 26 G HA3 0.133 4.096 3.960 0.006 0.000 0.304 26 G C -1.611 173.381 174.900 0.154 0.000 1.421 26 G CA -0.869 44.307 45.100 0.126 0.000 0.934 26 G HN 0.330 nan 8.290 nan 0.000 0.632 27 E N -0.410 119.882 120.200 0.153 0.000 2.416 27 E HA 0.305 4.659 4.350 0.006 0.000 0.254 27 E C 1.797 178.448 176.600 0.085 0.000 1.241 27 E CA 0.430 56.903 56.400 0.123 0.000 0.969 27 E CB 0.523 30.287 29.700 0.106 0.000 0.999 27 E HN 0.845 nan 8.360 nan 0.000 0.481 28 G N 0.109 108.946 108.800 0.061 0.000 2.498 28 G HA2 -0.224 3.739 3.960 0.006 0.000 0.219 28 G HA3 -0.224 3.739 3.960 0.006 0.000 0.219 28 G C 1.097 175.927 174.900 -0.116 0.000 1.119 28 G CA 0.647 45.764 45.100 0.027 0.000 0.766 28 G HN 0.488 nan 8.290 nan 0.000 0.552 29 C N 0.994 120.234 119.300 -0.100 0.000 2.976 29 C HA 0.441 4.904 4.460 0.006 0.000 0.274 29 C C 2.296 177.261 174.990 -0.041 0.000 1.487 29 C CA -0.002 58.917 59.018 -0.166 0.000 1.789 29 C CB -0.957 26.694 27.740 -0.149 0.000 2.771 29 C HN 0.286 nan 8.230 nan 0.000 0.551 30 V N -0.795 119.127 119.914 0.013 0.000 3.052 30 V HA 0.440 4.563 4.120 0.006 0.000 0.254 30 V C 1.425 177.546 176.094 0.045 0.000 1.100 30 V CA 1.546 63.873 62.300 0.046 0.000 1.112 30 V CB -0.509 31.360 31.823 0.078 0.000 0.738 30 V HN 0.832 nan 8.190 nan 0.000 0.469 31 G N 0.497 109.332 108.800 0.058 0.000 2.181 31 G HA2 -0.191 3.772 3.960 0.006 0.000 0.152 31 G HA3 -0.191 3.772 3.960 0.006 0.000 0.152 31 G C 0.445 175.395 174.900 0.083 0.000 1.026 31 G CA 0.303 45.455 45.100 0.088 0.000 0.699 31 G HN 0.480 nan 8.290 nan 0.000 0.497 32 K N -0.407 120.037 120.400 0.073 0.000 2.009 32 K HA -0.077 4.247 4.320 0.006 0.000 0.210 32 K C 2.563 179.215 176.600 0.087 0.000 1.049 32 K CA 1.978 58.306 56.287 0.068 0.000 0.929 32 K CB -0.296 32.242 32.500 0.063 0.000 0.714 32 K HN 0.306 nan 8.250 nan 0.000 0.440 33 T N 0.897 115.503 114.554 0.086 0.000 2.788 33 T HA -0.093 4.261 4.350 0.006 0.000 0.268 33 T C 2.092 176.844 174.700 0.086 0.000 1.044 33 T CA 1.387 63.532 62.100 0.074 0.000 1.139 33 T CB -0.159 68.741 68.868 0.053 0.000 0.867 33 T HN 0.137 nan 8.240 nan 0.000 0.454 34 S N 1.314 117.077 115.700 0.105 0.000 2.382 34 S HA 0.026 4.499 4.470 0.006 0.000 0.228 34 S C 2.004 176.724 174.600 0.199 0.000 1.027 34 S CA 0.806 59.104 58.200 0.163 0.000 0.991 34 S CB -0.449 62.895 63.200 0.240 0.000 0.823 34 S HN 0.361 nan 8.310 nan 0.000 0.469 35 L N 0.946 122.265 121.223 0.159 0.000 2.017 35 L HA -0.109 4.235 4.340 0.006 0.000 0.208 35 L C 2.327 179.340 176.870 0.240 0.000 1.073 35 L CA 1.032 55.971 54.840 0.164 0.000 0.745 35 L CB -0.648 41.467 42.059 0.094 0.000 0.894 35 L HN 0.218 nan 8.230 nan 0.000 0.432 36 V N -0.422 119.615 119.914 0.205 0.000 2.358 36 V HA -0.264 3.859 4.120 0.006 0.000 0.246 36 V C 2.306 178.486 176.094 0.143 0.000 1.047 36 V CA 1.446 63.856 62.300 0.184 0.000 1.035 36 V CB -0.423 31.463 31.823 0.105 0.000 0.658 36 V HN 0.315 nan 8.190 nan 0.000 0.452 37 L N 0.431 121.720 121.223 0.110 0.000 2.083 37 L HA -0.125 4.219 4.340 0.006 0.000 0.209 37 L C 2.537 179.471 176.870 0.106 0.000 1.083 37 L CA 1.993 56.878 54.840 0.076 0.000 0.752 37 L CB -0.575 41.516 42.059 0.053 0.000 0.899 37 L HN 0.234 nan 8.230 nan 0.000 0.433 38 R N -1.496 119.105 120.500 0.168 0.000 2.066 38 R HA -0.240 4.103 4.340 0.006 0.000 0.232 38 R C 2.263 178.666 176.300 0.171 0.000 1.131 38 R CA 1.951 58.154 56.100 0.172 0.000 0.955 38 R CB -1.209 29.207 30.300 0.194 0.000 0.851 38 R HN 0.490 nan 8.270 nan 0.000 0.432 39 Y N -0.470 119.875 120.300 0.074 0.000 2.224 39 Y HA -0.196 4.357 4.550 0.005 0.000 0.289 39 Y C 1.899 177.783 175.900 -0.027 0.000 1.146 39 Y CA 1.637 59.764 58.100 0.045 0.000 1.182 39 Y CB -0.289 38.211 38.460 0.067 0.000 0.983 39 Y HN 0.189 nan 8.280 nan 0.000 0.524 40 C N -0.802 118.480 119.300 -0.031 0.000 2.558 40 C HA 0.110 4.574 4.460 0.006 0.000 0.288 40 C C 1.935 176.866 174.990 -0.099 0.000 1.338 40 C CA 0.558 59.495 59.018 -0.136 0.000 1.760 40 C CB -0.286 27.403 27.740 -0.085 0.000 2.159 40 C HN 0.522 nan 8.230 nan 0.000 0.518 41 E N 0.151 120.326 120.200 -0.041 0.000 2.562 41 E HA 0.074 4.427 4.350 0.006 0.000 0.214 41 E C -0.049 176.545 176.600 -0.011 0.000 0.979 41 E CA -0.105 56.275 56.400 -0.033 0.000 1.002 41 E CB 0.041 29.727 29.700 -0.024 0.000 1.048 41 E HN 0.351 nan 8.360 nan 0.000 0.488 42 N N 2.094 120.799 118.700 0.008 0.000 2.725 42 N HA -0.188 4.556 4.740 0.006 0.000 0.251 42 N C -1.343 174.201 175.510 0.055 0.000 1.031 42 N CA 0.922 53.991 53.050 0.032 0.000 0.720 42 N CB -0.800 37.693 38.487 0.009 0.000 0.930 42 N HN 0.131 nan 8.380 nan 0.000 0.543 43 K N -0.128 120.320 120.400 0.080 0.000 2.395 43 K HA 0.673 4.996 4.320 0.006 0.000 0.247 43 K C -1.087 175.628 176.600 0.191 0.000 0.973 43 K CA -0.768 55.578 56.287 0.099 0.000 0.828 43 K CB 1.679 34.206 32.500 0.045 0.000 1.272 43 K HN 0.092 nan 8.250 nan 0.000 0.439 44 F N 1.137 121.097 119.950 0.016 0.000 2.615 44 F HA 0.408 4.937 4.527 0.004 0.000 0.312 44 F C -1.679 174.133 175.800 0.019 0.000 1.119 44 F CA -0.674 57.340 58.000 0.022 0.000 0.979 44 F CB 1.656 40.670 39.000 0.024 0.000 1.266 44 F HN 0.380 nan 8.300 nan 0.000 0.444 45 N N 4.756 122.934 118.700 -0.870 0.000 2.321 45 N HA 0.224 4.967 4.740 0.006 0.000 0.299 45 N C -0.218 174.785 175.510 -0.845 0.000 1.048 45 N CA -0.492 52.192 53.050 -0.611 0.000 0.836 45 N CB 2.001 40.291 38.487 -0.327 0.000 1.269 45 N HN 0.653 nan 8.380 nan 0.000 0.486 46 D N 0.482 120.657 120.400 -0.374 0.000 2.194 46 D HA -0.070 4.574 4.640 0.006 0.000 0.204 46 D C 0.530 176.769 176.300 -0.101 0.000 0.964 46 D CA 0.999 54.900 54.000 -0.165 0.000 0.846 46 D CB 0.570 41.375 40.800 0.008 0.000 0.962 46 D HN 0.428 nan 8.370 nan 0.000 0.490 47 K N 1.321 121.662 120.400 -0.100 0.000 2.412 47 K HA -0.055 4.269 4.320 0.006 0.000 0.281 47 K C 0.039 176.628 176.600 -0.019 0.000 1.027 47 K CA -0.170 56.091 56.287 -0.043 0.000 0.989 47 K CB 0.448 32.915 32.500 -0.054 0.000 0.935 47 K HN 0.071 nan 8.250 nan 0.000 0.475 48 H N 6.151 125.186 119.070 -0.057 0.000 2.934 48 H HA 0.156 4.715 4.556 0.005 0.000 0.273 48 H C -0.825 174.483 175.328 -0.032 0.000 1.121 48 H CA -0.499 55.524 56.048 -0.041 0.000 1.451 48 H CB 0.188 29.943 29.762 -0.012 0.000 1.469 48 H HN 0.462 nan 8.280 nan 0.000 0.476 49 I N 5.319 125.703 120.570 -0.310 0.000 2.337 49 I HA 0.014 4.187 4.170 0.006 0.000 0.285 49 I C 0.859 176.734 176.117 -0.404 0.000 1.041 49 I CA -0.375 60.732 61.300 -0.321 0.000 1.199 49 I CB 1.429 39.335 38.000 -0.156 0.000 1.370 49 I HN 0.477 nan 8.210 nan 0.000 0.470 50 T N 4.536 118.767 114.554 -0.539 0.000 2.916 50 T HA 0.097 4.451 4.350 0.006 0.000 0.303 50 T C 0.410 175.053 174.700 -0.095 0.000 1.025 50 T CA 0.014 61.926 62.100 -0.313 0.000 1.142 50 T CB 0.194 68.955 68.868 -0.177 0.000 0.947 50 T HN 0.573 nan 8.240 nan 0.000 0.544 51 T N 6.895 121.446 114.554 -0.005 0.000 2.799 51 T HA 0.204 4.557 4.350 0.006 0.000 0.296 51 T C 1.390 176.109 174.700 0.032 0.000 0.947 51 T CA -0.211 61.901 62.100 0.019 0.000 1.141 51 T CB 0.342 69.241 68.868 0.053 0.000 0.891 51 T HN 0.512 nan 8.240 nan 0.000 0.533 52 L N 2.363 123.599 121.223 0.022 0.000 2.585 52 L HA 0.306 4.649 4.340 0.006 0.000 0.226 52 L C 1.002 177.902 176.870 0.050 0.000 1.113 52 L CA 0.393 55.252 54.840 0.032 0.000 0.876 52 L CB 0.260 42.328 42.059 0.015 0.000 1.072 52 L HN 0.600 nan 8.230 nan 0.000 0.468 53 Q N -0.332 119.504 119.800 0.060 0.000 2.386 53 Q HA 0.499 4.843 4.340 0.006 0.000 0.274 53 Q C -1.201 174.869 176.000 0.116 0.000 1.011 53 Q CA -0.558 55.296 55.803 0.086 0.000 0.867 53 Q CB 2.280 31.062 28.738 0.074 0.000 1.409 53 Q HN 0.103 nan 8.270 nan 0.000 0.395 54 A N 1.909 124.833 122.820 0.174 0.000 2.546 54 A HA 0.452 4.775 4.320 0.006 0.000 0.243 54 A C -0.291 177.461 177.584 0.279 0.000 1.063 54 A CA 0.781 52.985 52.037 0.279 0.000 0.757 54 A CB -0.036 19.194 19.000 0.383 0.000 0.991 54 A HN 0.665 nan 8.150 nan 0.000 0.503 55 S N 1.352 117.152 115.700 0.168 0.000 2.569 55 S HA 0.824 5.298 4.470 0.006 0.000 0.280 55 S C -0.564 173.816 174.600 -0.367 0.000 1.111 55 S CA -0.687 57.459 58.200 -0.089 0.000 0.887 55 S CB 1.366 64.487 63.200 -0.131 0.000 1.095 55 S HN 1.463 nan 8.310 nan 0.000 0.476 56 F N 0.404 119.823 119.950 -0.885 0.000 2.556 56 F HA 0.929 5.460 4.527 0.006 0.000 0.327 56 F C -1.470 174.013 175.800 -0.528 0.000 1.059 56 F CA -1.304 56.055 58.000 -1.069 0.000 0.953 56 F CB 0.958 38.785 39.000 -1.955 0.000 1.227 56 F HN 0.582 nan 8.300 nan 0.000 0.478 57 L N 1.378 122.384 121.223 -0.363 0.000 2.393 57 L HA 0.544 4.887 4.340 0.006 0.000 0.260 57 L C -0.851 176.005 176.870 -0.023 0.000 1.002 57 L CA -0.860 53.812 54.840 -0.282 0.000 0.818 57 L CB 2.891 44.809 42.059 -0.236 0.000 1.369 57 L HN 0.749 nan 8.230 nan 0.000 0.412 58 T N 1.261 115.823 114.554 0.013 0.000 2.758 58 T HA 0.343 4.696 4.350 0.006 0.000 0.285 58 T C -0.467 174.230 174.700 -0.004 0.000 0.981 58 T CA -0.491 61.644 62.100 0.058 0.000 0.965 58 T CB 1.375 70.309 68.868 0.110 0.000 0.927 58 T HN 0.264 nan 8.240 nan 0.000 0.448 59 K N 3.178 123.578 120.400 0.000 0.000 2.183 59 K HA 0.404 4.728 4.320 0.006 0.000 0.274 59 K C -0.634 175.976 176.600 0.018 0.000 1.009 59 K CA -0.460 55.815 56.287 -0.020 0.000 0.888 59 K CB 0.617 33.120 32.500 0.005 0.000 1.078 59 K HN 0.350 nan 8.250 nan 0.000 0.459 60 K N 4.350 124.750 120.400 -0.001 0.000 2.206 60 K HA 0.493 4.816 4.320 0.006 0.000 0.264 60 K C -0.811 175.806 176.600 0.029 0.000 0.967 60 K CA -0.611 55.688 56.287 0.021 0.000 0.844 60 K CB 1.176 33.680 32.500 0.007 0.000 1.099 60 K HN 0.423 nan 8.250 nan 0.000 0.441 61 L N 1.866 123.126 121.223 0.061 0.000 2.409 61 L HA 0.396 4.739 4.340 0.006 0.000 0.262 61 L C -0.703 176.216 176.870 0.080 0.000 0.992 61 L CA -0.876 54.008 54.840 0.073 0.000 0.817 61 L CB 2.357 44.480 42.059 0.107 0.000 1.350 61 L HN 0.664 nan 8.230 nan 0.000 0.411 62 N N 2.447 121.190 118.700 0.071 0.000 2.408 62 N HA 0.633 5.376 4.740 0.006 0.000 0.280 62 N C -1.524 174.036 175.510 0.084 0.000 1.002 62 N CA -0.469 52.627 53.050 0.078 0.000 0.907 62 N CB 1.196 39.718 38.487 0.057 0.000 1.161 62 N HN 0.465 nan 8.380 nan 0.000 0.488 63 I N 2.450 123.082 120.570 0.103 0.000 2.468 63 I HA 0.284 4.457 4.170 0.006 0.000 0.285 63 I C 0.699 176.876 176.117 0.099 0.000 1.039 63 I CA -0.708 60.647 61.300 0.091 0.000 1.074 63 I CB 1.864 39.915 38.000 0.085 0.000 1.228 63 I HN 0.832 nan 8.210 nan 0.000 0.436 64 G N 4.198 113.045 108.800 0.077 0.000 2.295 64 G HA2 -0.113 3.851 3.960 0.006 0.000 0.287 64 G HA3 -0.113 3.851 3.960 0.006 0.000 0.287 64 G C 1.016 175.967 174.900 0.085 0.000 1.055 64 G CA 0.594 45.740 45.100 0.077 0.000 0.922 64 G HN 1.537 nan 8.290 nan 0.000 0.503 65 G N -2.340 106.504 108.800 0.073 0.000 2.189 65 G HA2 0.227 4.191 3.960 0.006 0.000 0.267 65 G HA3 0.227 4.191 3.960 0.006 0.000 0.267 65 G C 0.641 175.589 174.900 0.079 0.000 0.975 65 G CA 1.965 47.104 45.100 0.065 0.000 0.644 65 G HN 2.220 nan 8.290 nan 0.000 0.537 66 K N 0.259 120.735 120.400 0.126 0.000 2.159 66 K HA 0.839 5.162 4.320 0.006 0.000 0.266 66 K C 0.359 177.059 176.600 0.168 0.000 0.975 66 K CA -0.410 55.976 56.287 0.166 0.000 0.865 66 K CB 0.604 33.314 32.500 0.349 0.000 1.087 66 K HN 0.585 nan 8.250 nan 0.000 0.446 67 R N 0.222 120.790 120.500 0.113 0.000 2.441 67 R HA 0.571 4.914 4.340 0.006 0.000 0.284 67 R C -0.615 175.775 176.300 0.149 0.000 1.070 67 R CA -0.530 55.628 56.100 0.096 0.000 1.047 67 R CB 1.405 31.727 30.300 0.037 0.000 1.016 67 R HN 0.394 nan 8.270 nan 0.000 0.477 68 V N 3.082 123.076 119.914 0.134 0.000 2.577 68 V HA 0.280 4.404 4.120 0.006 0.000 0.303 68 V C -0.873 175.273 176.094 0.086 0.000 1.042 68 V CA -1.097 61.289 62.300 0.144 0.000 0.872 68 V CB 1.974 33.919 31.823 0.203 0.000 0.998 68 V HN 0.727 nan 8.190 nan 0.000 0.423 69 N N 4.069 122.794 118.700 0.042 0.000 2.437 69 N HA 0.479 5.223 4.740 0.006 0.000 0.259 69 N C -0.933 174.628 175.510 0.084 0.000 0.983 69 N CA -0.362 52.715 53.050 0.045 0.000 0.937 69 N CB 2.136 40.632 38.487 0.014 0.000 1.122 69 N HN 0.592 nan 8.380 nan 0.000 0.499 70 L N 2.156 123.449 121.223 0.118 0.000 2.276 70 L HA 0.598 4.941 4.340 0.006 0.000 0.286 70 L C -0.311 176.638 176.870 0.132 0.000 1.024 70 L CA -0.872 54.068 54.840 0.166 0.000 0.826 70 L CB 0.775 42.930 42.059 0.160 0.000 1.211 70 L HN 0.524 nan 8.230 nan 0.000 0.422 71 A N 6.908 129.834 122.820 0.176 0.000 2.310 71 A HA 0.584 4.907 4.320 0.006 0.000 0.300 71 A C -0.237 177.486 177.584 0.232 0.000 1.269 71 A CA -0.269 51.884 52.037 0.192 0.000 0.909 71 A CB -0.431 18.714 19.000 0.243 0.000 1.144 71 A HN 0.726 nan 8.150 nan 0.000 0.540 72 I N 2.599 123.232 120.570 0.104 0.000 2.307 72 I HA 0.204 4.377 4.170 0.006 0.000 0.289 72 I C -0.956 175.202 176.117 0.069 0.000 1.021 72 I CA -0.213 61.154 61.300 0.112 0.000 1.224 72 I CB 0.876 38.860 38.000 -0.026 0.000 1.376 72 I HN 0.681 nan 8.210 nan 0.000 0.470 73 W N 5.489 126.854 121.300 0.109 0.000 2.316 73 W HA 0.292 4.955 4.660 0.005 0.000 0.308 73 W C 0.271 176.827 176.519 0.062 0.000 1.106 73 W CA -0.221 57.187 57.345 0.105 0.000 1.262 73 W CB 0.671 30.179 29.460 0.081 0.000 1.233 73 W HN 0.348 nan 8.180 nan 0.000 0.447 74 D N 1.899 122.422 120.400 0.205 0.000 2.264 74 D HA 0.384 5.027 4.640 0.006 0.000 0.249 74 D C -0.045 176.359 176.300 0.173 0.000 1.070 74 D CA 0.041 54.127 54.000 0.142 0.000 0.912 74 D CB 1.255 42.099 40.800 0.075 0.000 1.193 74 D HN 0.304 nan 8.370 nan 0.000 0.427 75 T N -0.981 113.645 114.554 0.120 0.000 2.924 75 T HA 0.634 4.987 4.350 0.006 0.000 0.291 75 T C 0.824 175.585 174.700 0.102 0.000 1.045 75 T CA -0.475 61.693 62.100 0.113 0.000 1.015 75 T CB 1.613 70.514 68.868 0.056 0.000 1.103 75 T HN 0.216 nan 8.240 nan 0.000 0.496 76 A N 0.733 123.618 122.820 0.107 0.000 2.216 76 A HA 0.583 4.907 4.320 0.006 0.000 0.214 76 A C 1.233 178.882 177.584 0.109 0.000 1.160 76 A CA 0.818 52.915 52.037 0.099 0.000 0.725 76 A CB -1.031 18.025 19.000 0.094 0.000 0.784 76 A HN 1.681 nan 8.150 nan 0.000 0.472 91 D N 0.770 121.133 120.400 -0.061 0.000 2.289 91 D HA 0.127 4.770 4.640 0.006 0.000 0.207 91 D C -0.222 176.055 176.300 -0.038 0.000 0.966 91 D CA 0.725 54.686 54.000 -0.065 0.000 0.868 91 D CB 0.311 41.030 40.800 -0.135 0.000 0.943 91 D HN 0.083 nan 8.370 nan 0.000 0.514 92 S N 0.682 116.354 115.700 -0.045 0.000 2.564 92 S HA 0.138 4.612 4.470 0.006 0.000 0.278 92 S C 1.054 175.666 174.600 0.021 0.000 1.333 92 S CA -0.484 57.706 58.200 -0.016 0.000 1.048 92 S CB 0.960 64.136 63.200 -0.040 0.000 0.900 92 S HN 0.214 nan 8.310 nan 0.000 0.505 93 N N 1.223 119.957 118.700 0.057 0.000 2.373 93 N HA 0.139 4.883 4.740 0.006 0.000 0.181 93 N C 0.620 176.110 175.510 -0.034 0.000 1.082 93 N CA 0.173 53.247 53.050 0.039 0.000 0.885 93 N CB 0.516 39.080 38.487 0.129 0.000 0.977 93 N HN 0.724 nan 8.380 nan 0.000 0.462 94 G N -0.576 108.213 108.800 -0.018 0.000 2.673 94 G HA2 0.644 4.608 3.960 0.006 0.000 0.292 94 G HA3 0.644 4.608 3.960 0.006 0.000 0.292 94 G C -1.971 172.914 174.900 -0.025 0.000 1.450 94 G CA -0.358 44.718 45.100 -0.040 0.000 0.837 94 G HN 0.148 nan 8.290 nan 0.000 0.505 95 A N 0.567 123.363 122.820 -0.040 0.000 2.398 95 A HA 0.784 5.108 4.320 0.006 0.000 0.301 95 A C -0.971 176.571 177.584 -0.068 0.000 1.041 95 A CA -0.522 51.480 52.037 -0.059 0.000 0.711 95 A CB 1.168 20.127 19.000 -0.068 0.000 1.240 95 A HN 0.713 nan 8.150 nan 0.000 0.420 96 I N 3.208 123.725 120.570 -0.089 0.000 2.330 96 I HA 0.261 4.434 4.170 0.006 0.000 0.286 96 I C -0.760 175.306 176.117 -0.084 0.000 1.025 96 I CA -0.129 61.102 61.300 -0.115 0.000 1.197 96 I CB 1.122 39.017 38.000 -0.176 0.000 1.358 96 I HN 0.482 nan 8.210 nan 0.000 0.467 97 L N 7.548 128.760 121.223 -0.019 0.000 2.272 97 L HA 0.463 4.806 4.340 0.006 0.000 0.284 97 L C -0.413 176.530 176.870 0.121 0.000 1.045 97 L CA -0.726 54.138 54.840 0.040 0.000 0.842 97 L CB 0.887 43.013 42.059 0.112 0.000 1.224 97 L HN 0.265 nan 8.230 nan 0.000 0.430 98 V N 3.703 123.668 119.914 0.084 0.000 2.481 98 V HA 0.395 4.518 4.120 0.006 0.000 0.286 98 V C -0.308 175.908 176.094 0.203 0.000 1.042 98 V CA -0.549 61.796 62.300 0.076 0.000 0.928 98 V CB 1.089 32.913 31.823 0.003 0.000 0.986 98 V HN 0.596 nan 8.190 nan 0.000 0.462 99 Y N 1.063 121.438 120.300 0.124 0.000 2.634 99 Y HA 0.820 5.373 4.550 0.005 0.000 0.340 99 Y C -0.815 175.165 175.900 0.134 0.000 1.058 99 Y CA -1.620 56.576 58.100 0.160 0.000 1.081 99 Y CB 1.566 40.194 38.460 0.281 0.000 1.295 99 Y HN 0.508 nan 8.280 nan 0.000 0.487 100 D N 1.819 122.354 120.400 0.226 0.000 2.303 100 D HA 0.187 4.830 4.640 0.006 0.000 0.236 100 D C 0.801 177.235 176.300 0.223 0.000 1.068 100 D CA -0.701 53.365 54.000 0.111 0.000 0.830 100 D CB 1.308 42.177 40.800 0.116 0.000 1.109 100 D HN 0.792 nan 8.370 nan 0.000 0.496 101 I N 1.439 122.076 120.570 0.112 0.000 2.756 101 I HA -0.094 4.079 4.170 0.006 0.000 0.262 101 I C 1.417 177.648 176.117 0.190 0.000 1.225 101 I CA 1.277 62.702 61.300 0.207 0.000 1.472 101 I CB -0.470 37.597 38.000 0.113 0.000 1.094 101 I HN 0.342 nan 8.210 nan 0.000 0.454 102 T N -2.865 111.788 114.554 0.164 0.000 3.129 102 T HA 0.057 4.410 4.350 0.006 0.000 0.251 102 T C 0.528 175.348 174.700 0.199 0.000 1.117 102 T CA -0.006 62.213 62.100 0.198 0.000 1.034 102 T CB -0.322 68.635 68.868 0.149 0.000 0.968 102 T HN 0.411 nan 8.240 nan 0.000 0.526 103 D N 0.933 121.445 120.400 0.188 0.000 2.375 103 D HA 0.227 4.871 4.640 0.006 0.000 0.259 103 D C 0.823 177.231 176.300 0.181 0.000 1.235 103 D CA -0.321 53.766 54.000 0.144 0.000 0.924 103 D CB 1.746 42.621 40.800 0.125 0.000 1.143 103 D HN 0.122 nan 8.370 nan 0.000 0.529 104 E N 2.517 122.802 120.200 0.141 0.000 2.097 104 E HA -0.219 4.134 4.350 0.006 0.000 0.196 104 E C 0.791 177.473 176.600 0.137 0.000 1.000 104 E CA 1.778 58.265 56.400 0.144 0.000 0.804 104 E CB 0.164 29.921 29.700 0.095 0.000 0.740 104 E HN 0.390 nan 8.360 nan 0.000 0.454 105 D N -0.641 119.810 120.400 0.084 0.000 2.123 105 D HA -0.174 4.470 4.640 0.006 0.000 0.196 105 D C 2.034 178.377 176.300 0.072 0.000 0.992 105 D CA 1.854 55.887 54.000 0.054 0.000 0.833 105 D CB -0.515 40.305 40.800 0.033 0.000 0.954 105 D HN 0.344 nan 8.370 nan 0.000 0.455 106 S N -0.547 115.229 115.700 0.127 0.000 2.399 106 S HA -0.189 4.284 4.470 0.006 0.000 0.231 106 S C 1.991 176.713 174.600 0.203 0.000 1.022 106 S CA 0.522 58.823 58.200 0.169 0.000 0.983 106 S CB -0.635 62.692 63.200 0.212 0.000 0.803 106 S HN 0.301 nan 8.310 nan 0.000 0.480 107 F N 2.606 122.568 119.950 0.021 0.000 2.128 107 F HA 0.083 4.613 4.527 0.005 0.000 0.295 107 F C 2.616 178.290 175.800 -0.209 0.000 1.100 107 F CA 1.480 59.349 58.000 -0.219 0.000 1.260 107 F CB -0.626 38.106 39.000 -0.446 0.000 1.009 107 F HN 0.109 nan 8.300 nan 0.000 0.476 108 Q N 0.935 120.538 119.800 -0.328 0.000 2.170 108 Q HA -0.184 4.159 4.340 0.006 0.000 0.203 108 Q C 2.416 178.220 176.000 -0.327 0.000 0.976 108 Q CA 2.201 57.745 55.803 -0.431 0.000 0.858 108 Q CB -1.006 27.620 28.738 -0.186 0.000 0.907 108 Q HN 0.609 nan 8.270 nan 0.000 0.433 109 K N 0.641 120.943 120.400 -0.163 0.000 2.209 109 K HA -0.049 4.274 4.320 0.006 0.000 0.204 109 K C 2.164 178.748 176.600 -0.027 0.000 1.048 109 K CA 1.229 57.472 56.287 -0.072 0.000 0.940 109 K CB -1.055 31.455 32.500 0.017 0.000 0.729 109 K HN 0.122 nan 8.250 nan 0.000 0.451 110 V N 1.756 121.627 119.914 -0.073 0.000 2.392 110 V HA -0.307 3.816 4.120 0.006 0.000 0.249 110 V C 2.365 178.473 176.094 0.024 0.000 1.059 110 V CA 2.245 64.565 62.300 0.034 0.000 1.051 110 V CB -0.396 31.403 31.823 -0.040 0.000 0.658 110 V HN 0.632 nan 8.190 nan 0.000 0.455 111 K N 0.448 120.735 120.400 -0.189 0.000 2.147 111 K HA -0.182 4.142 4.320 0.006 0.000 0.205 111 K C 2.218 178.813 176.600 -0.007 0.000 1.049 111 K CA 1.572 57.796 56.287 -0.106 0.000 0.936 111 K CB -0.705 31.598 32.500 -0.328 0.000 0.722 111 K HN 0.711 nan 8.250 nan 0.000 0.446 112 N N 1.000 119.657 118.700 -0.071 0.000 2.120 112 N HA -0.196 4.547 4.740 0.006 0.000 0.188 112 N C 1.702 177.139 175.510 -0.122 0.000 1.024 112 N CA 1.492 54.462 53.050 -0.134 0.000 0.852 112 N CB -1.052 37.290 38.487 -0.243 0.000 1.003 112 N HN 0.345 nan 8.380 nan 0.000 0.424 113 W N 0.257 121.556 121.300 -0.002 0.000 2.358 113 W HA -0.038 4.625 4.660 0.005 0.000 0.303 113 W C 2.401 178.935 176.519 0.025 0.000 1.208 113 W CA 0.997 58.351 57.345 0.014 0.000 1.274 113 W CB -0.148 29.326 29.460 0.024 0.000 1.138 113 W HN 0.153 nan 8.180 nan 0.000 0.515 114 V N 1.178 121.261 119.914 0.280 0.000 2.255 114 V HA -0.373 3.750 4.120 0.006 0.000 0.247 114 V C 2.601 178.772 176.094 0.127 0.000 1.051 114 V CA 3.040 65.456 62.300 0.193 0.000 1.018 114 V CB -1.680 30.266 31.823 0.205 0.000 0.641 114 V HN 0.305 nan 8.190 nan 0.000 0.445 115 K N -0.087 120.368 120.400 0.091 0.000 2.044 115 K HA -0.302 4.021 4.320 0.006 0.000 0.210 115 K C 2.002 178.622 176.600 0.033 0.000 1.049 115 K CA 2.246 58.558 56.287 0.042 0.000 0.927 115 K CB -0.815 31.689 32.500 0.006 0.000 0.713 115 K HN 0.567 nan 8.250 nan 0.000 0.443 116 E N 0.286 120.505 120.200 0.032 0.000 2.047 116 E HA -0.012 4.341 4.350 0.006 0.000 0.191 116 E C 1.994 178.657 176.600 0.105 0.000 0.987 116 E CA 1.208 57.627 56.400 0.032 0.000 0.799 116 E CB -0.223 29.448 29.700 -0.048 0.000 0.752 116 E HN 0.526 nan 8.360 nan 0.000 0.449 117 L N 0.073 121.402 121.223 0.177 0.000 2.056 117 L HA -0.146 4.197 4.340 0.006 0.000 0.207 117 L C 2.566 179.483 176.870 0.079 0.000 1.078 117 L CA 0.958 55.885 54.840 0.145 0.000 0.749 117 L CB -0.353 41.802 42.059 0.159 0.000 0.901 117 L HN 0.055 nan 8.230 nan 0.000 0.433 118 R N 0.666 121.205 120.500 0.065 0.000 2.081 118 R HA -0.157 4.186 4.340 0.006 0.000 0.235 118 R C 2.559 178.875 176.300 0.027 0.000 1.131 118 R CA 1.815 57.936 56.100 0.036 0.000 0.960 118 R CB -0.997 29.318 30.300 0.025 0.000 0.856 118 R HN 0.349 nan 8.270 nan 0.000 0.436 119 K N 1.169 121.585 120.400 0.027 0.000 2.063 119 K HA -0.069 4.254 4.320 0.006 0.000 0.208 119 K C 2.073 178.685 176.600 0.020 0.000 1.048 119 K CA 1.820 58.117 56.287 0.017 0.000 0.928 119 K CB -0.603 31.903 32.500 0.010 0.000 0.713 119 K HN 0.264 nan 8.250 nan 0.000 0.442 120 M N -0.626 118.993 119.600 0.032 0.000 2.064 120 M HA 0.071 4.554 4.480 0.006 0.000 0.260 120 M C 1.626 177.940 176.300 0.025 0.000 1.073 120 M CA 1.751 57.069 55.300 0.031 0.000 1.124 120 M CB 0.132 32.761 32.600 0.049 0.000 1.326 120 M HN 0.312 nan 8.290 nan 0.000 0.410 121 L N -0.782 120.457 121.223 0.027 0.000 2.858 121 L HA 0.356 4.700 4.340 0.006 0.000 0.251 121 L C 1.076 177.956 176.870 0.016 0.000 1.149 121 L CA -0.018 54.834 54.840 0.020 0.000 0.955 121 L CB -0.014 42.058 42.059 0.021 0.000 1.289 121 L HN 0.623 nan 8.230 nan 0.000 0.542 122 G N 1.395 110.204 108.800 0.016 0.000 2.582 122 G HA2 -0.364 3.599 3.960 0.006 0.000 0.288 122 G HA3 -0.364 3.599 3.960 0.006 0.000 0.288 122 G C 0.492 175.396 174.900 0.006 0.000 1.247 122 G CA 0.412 45.518 45.100 0.010 0.000 0.972 122 G HN 0.305 nan 8.290 nan 0.000 0.557 123 N N 0.967 119.668 118.700 0.001 0.000 2.461 123 N HA 0.061 4.804 4.740 0.006 0.000 0.188 123 N C 1.817 177.324 175.510 -0.005 0.000 1.134 123 N CA 1.044 54.091 53.050 -0.005 0.000 0.878 123 N CB 0.290 38.771 38.487 -0.009 0.000 0.972 123 N HN 0.557 nan 8.380 nan 0.000 0.456 124 E N 1.010 121.211 120.200 0.001 0.000 2.077 124 E HA 0.011 4.365 4.350 0.006 0.000 0.193 124 E C 0.528 177.125 176.600 -0.006 0.000 0.989 124 E CA 0.366 56.767 56.400 0.001 0.000 0.800 124 E CB 0.050 29.756 29.700 0.010 0.000 0.746 124 E HN 0.351 nan 8.360 nan 0.000 0.452 125 I N 0.793 121.361 120.570 -0.004 0.000 2.556 125 I HA -0.011 4.163 4.170 0.006 0.000 0.284 125 I C -0.610 175.494 176.117 -0.022 0.000 1.114 125 I CA -0.406 60.887 61.300 -0.011 0.000 1.418 125 I CB 0.374 38.375 38.000 0.001 0.000 1.394 125 I HN 0.052 nan 8.210 nan 0.000 0.552 126 C N 8.259 127.532 119.300 -0.045 0.000 2.464 126 C HA 0.334 4.797 4.460 0.006 0.000 0.370 126 C C 0.290 175.265 174.990 -0.026 0.000 1.267 126 C CA -0.684 58.306 59.018 -0.047 0.000 1.781 126 C CB -1.212 26.475 27.740 -0.089 0.000 2.431 126 C HN 0.521 nan 8.230 nan 0.000 0.556 127 L N 3.365 124.588 121.223 0.000 0.000 2.295 127 L HA 0.473 4.817 4.340 0.006 0.000 0.285 127 L C -0.288 176.620 176.870 0.062 0.000 1.035 127 L CA -0.120 54.734 54.840 0.023 0.000 0.806 127 L CB 0.846 42.926 42.059 0.034 0.000 1.214 127 L HN 0.675 nan 8.230 nan 0.000 0.426 128 C N 4.472 123.805 119.300 0.055 0.000 2.379 128 C HA 0.558 5.022 4.460 0.006 0.000 0.323 128 C C 0.210 175.285 174.990 0.141 0.000 1.262 128 C CA -0.815 58.277 59.018 0.122 0.000 1.581 128 C CB 0.789 28.468 27.740 -0.100 0.000 2.221 128 C HN 0.555 nan 8.230 nan 0.000 0.497 129 I N 3.420 124.133 120.570 0.239 0.000 2.328 129 I HA 0.377 4.551 4.170 0.006 0.000 0.287 129 I C -0.628 175.613 176.117 0.207 0.000 1.012 129 I CA -0.178 61.313 61.300 0.319 0.000 1.195 129 I CB 1.094 39.384 38.000 0.484 0.000 1.350 129 I HN 0.348 nan 8.210 nan 0.000 0.464 130 V N 5.350 125.349 119.914 0.141 0.000 2.350 130 V HA 0.398 4.521 4.120 0.006 0.000 0.285 130 V C 0.695 176.529 176.094 -0.433 0.000 1.014 130 V CA -0.628 61.583 62.300 -0.148 0.000 0.831 130 V CB 1.535 33.250 31.823 -0.180 0.000 1.000 130 V HN 0.889 nan 8.190 nan 0.000 0.433 131 G N 3.214 111.615 108.800 -0.665 0.000 2.444 131 G HA2 0.286 4.250 3.960 0.006 0.000 0.303 131 G HA3 0.286 4.250 3.960 0.006 0.000 0.303 131 G C -0.167 174.486 174.900 -0.410 0.000 1.032 131 G CA -0.180 44.297 45.100 -1.037 0.000 1.137 131 G HN 0.630 nan 8.290 nan 0.000 0.430 132 N N 1.254 119.724 118.700 -0.383 0.000 2.476 132 N HA 0.304 5.047 4.740 0.006 0.000 0.275 132 N C 0.589 176.042 175.510 -0.095 0.000 1.190 132 N CA -0.498 52.454 53.050 -0.163 0.000 0.977 132 N CB 0.481 38.904 38.487 -0.108 0.000 1.200 132 N HN 0.503 nan 8.380 nan 0.000 0.515 133 K N 0.457 120.827 120.400 -0.049 0.000 3.263 133 K HA -0.134 4.189 4.320 0.006 0.000 0.277 133 K C 0.757 177.335 176.600 -0.035 0.000 1.207 133 K CA 0.785 57.055 56.287 -0.027 0.000 0.818 133 K CB -2.290 30.213 32.500 0.006 0.000 1.313 133 K HN 0.667 nan 8.250 nan 0.000 0.512 134 I N -1.466 119.074 120.570 -0.050 0.000 3.001 134 I HA -0.169 4.005 4.170 0.006 0.000 0.268 134 I C 1.916 177.991 176.117 -0.070 0.000 1.267 134 I CA 1.366 62.625 61.300 -0.067 0.000 1.472 134 I CB -0.318 37.626 38.000 -0.094 0.000 1.089 134 I HN 0.188 nan 8.210 nan 0.000 0.468 135 D N 2.631 122.992 120.400 -0.065 0.000 2.178 135 D HA -0.213 4.431 4.640 0.006 0.000 0.201 135 D C 1.598 177.872 176.300 -0.043 0.000 0.980 135 D CA 1.131 55.094 54.000 -0.063 0.000 0.842 135 D CB -0.421 40.330 40.800 -0.083 0.000 0.948 135 D HN 0.503 nan 8.370 nan 0.000 0.472 136 L N 0.965 122.170 121.223 -0.029 0.000 2.888 136 L HA 0.158 4.501 4.340 0.006 0.000 0.237 136 L C 1.776 178.635 176.870 -0.018 0.000 1.288 136 L CA -0.274 54.560 54.840 -0.010 0.000 1.110 136 L CB 0.003 42.071 42.059 0.015 0.000 1.441 136 L HN -0.120 nan 8.230 nan 0.000 0.474 137 E N 1.348 121.524 120.200 -0.040 0.000 2.160 137 E HA -0.224 4.130 4.350 0.006 0.000 0.195 137 E C 1.868 178.434 176.600 -0.057 0.000 0.991 137 E CA 1.493 57.859 56.400 -0.057 0.000 0.810 137 E CB 0.140 29.796 29.700 -0.074 0.000 0.742 137 E HN 0.336 nan 8.360 nan 0.000 0.466 138 K N -0.000 120.374 120.400 -0.043 0.000 2.160 138 K HA -0.152 4.171 4.320 0.006 0.000 0.206 138 K C 0.979 177.548 176.600 -0.051 0.000 1.047 138 K CA 1.558 57.820 56.287 -0.041 0.000 0.930 138 K CB -0.043 32.444 32.500 -0.022 0.000 0.720 138 K HN 0.279 nan 8.250 nan 0.000 0.450 139 E N 0.722 120.903 120.200 -0.032 0.000 2.496 139 E HA 0.029 4.383 4.350 0.006 0.000 0.202 139 E C -0.325 176.238 176.600 -0.062 0.000 1.021 139 E CA -0.309 56.084 56.400 -0.013 0.000 1.015 139 E CB 0.470 30.217 29.700 0.078 0.000 1.102 139 E HN 0.141 nan 8.360 nan 0.000 0.452 140 R N 1.337 121.755 120.500 -0.135 0.000 2.522 140 R HA -0.025 4.318 4.340 0.006 0.000 0.284 140 R C 0.164 176.274 176.300 -0.316 0.000 1.032 140 R CA 0.602 56.631 56.100 -0.118 0.000 1.049 140 R CB 0.292 30.534 30.300 -0.096 0.000 0.956 140 R HN 0.244 nan 8.270 nan 0.000 0.422 141 H N 2.878 121.964 119.070 0.027 0.000 3.078 141 H HA 0.172 4.732 4.556 0.005 0.000 0.263 141 H C -0.603 174.726 175.328 0.001 0.000 1.177 141 H CA -0.001 56.057 56.048 0.017 0.000 1.128 141 H CB 1.056 30.834 29.762 0.027 0.000 1.623 141 H HN 0.205 nan 8.280 nan 0.000 0.592 142 V N 1.657 121.610 119.914 0.065 0.000 2.435 142 V HA 0.155 4.278 4.120 0.006 0.000 0.290 142 V C 0.605 176.636 176.094 -0.105 0.000 1.030 142 V CA -0.683 61.575 62.300 -0.069 0.000 0.881 142 V CB 1.967 33.719 31.823 -0.117 0.000 0.983 142 V HN 0.198 nan 8.190 nan 0.000 0.445 143 S N 3.988 119.591 115.700 -0.161 0.000 2.531 143 S HA 0.303 4.777 4.470 0.006 0.000 0.279 143 S C 1.182 175.680 174.600 -0.170 0.000 1.305 143 S CA -0.456 57.667 58.200 -0.129 0.000 1.058 143 S CB 0.265 63.404 63.200 -0.103 0.000 0.899 143 S HN 0.536 nan 8.310 nan 0.000 0.493 144 I N 4.187 124.705 120.570 -0.087 0.000 2.226 144 I HA -0.178 3.996 4.170 0.006 0.000 0.245 144 I C 3.115 179.146 176.117 -0.145 0.000 1.100 144 I CA 1.736 62.992 61.300 -0.073 0.000 1.374 144 I CB -0.973 37.054 38.000 0.045 0.000 1.057 144 I HN 0.849 nan 8.210 nan 0.000 0.413 145 Q N 0.914 120.656 119.800 -0.096 0.000 2.084 145 Q HA -0.292 4.051 4.340 0.006 0.000 0.202 145 Q C 2.058 178.008 176.000 -0.084 0.000 0.978 145 Q CA 1.990 57.746 55.803 -0.078 0.000 0.844 145 Q CB -0.988 27.722 28.738 -0.047 0.000 0.898 145 Q HN 0.667 nan 8.270 nan 0.000 0.426 146 E N -0.483 119.658 120.200 -0.098 0.000 2.051 146 E HA -0.085 4.269 4.350 0.006 0.000 0.192 146 E C 2.291 178.859 176.600 -0.053 0.000 0.991 146 E CA 1.011 57.377 56.400 -0.057 0.000 0.799 146 E CB -0.245 29.408 29.700 -0.078 0.000 0.748 146 E HN 0.640 nan 8.360 nan 0.000 0.449 147 A N 1.250 123.896 122.820 -0.290 0.000 1.865 147 A HA -0.245 4.078 4.320 0.006 0.000 0.217 147 A C 1.960 179.428 177.584 -0.194 0.000 1.191 147 A CA 1.862 53.695 52.037 -0.340 0.000 0.623 147 A CB -0.586 18.041 19.000 -0.621 0.000 0.826 147 A HN 0.333 nan 8.150 nan 0.000 0.444 148 E N 0.010 120.000 120.200 -0.350 0.000 2.072 148 E HA -0.135 4.218 4.350 0.006 0.000 0.191 148 E C 2.416 178.984 176.600 -0.054 0.000 0.985 148 E CA 1.397 57.665 56.400 -0.219 0.000 0.801 148 E CB -0.183 29.399 29.700 -0.196 0.000 0.750 148 E HN 0.799 nan 8.360 nan 0.000 0.452 149 S N 0.294 115.981 115.700 -0.022 0.000 2.387 149 S HA -0.205 4.268 4.470 0.006 0.000 0.226 149 S C 2.075 176.708 174.600 0.056 0.000 1.026 149 S CA 0.756 58.962 58.200 0.012 0.000 0.972 149 S CB -0.546 62.663 63.200 0.014 0.000 0.814 149 S HN 0.392 nan 8.310 nan 0.000 0.477 150 Y N 2.979 123.294 120.300 0.026 0.000 2.114 150 Y HA -0.011 4.543 4.550 0.006 0.000 0.284 150 Y C 2.660 178.594 175.900 0.057 0.000 1.143 150 Y CA 1.121 59.259 58.100 0.063 0.000 1.135 150 Y CB -1.146 37.407 38.460 0.155 0.000 0.980 150 Y HN 0.319 nan 8.280 nan 0.000 0.499 151 A N 0.625 123.456 122.820 0.020 0.000 1.884 151 A HA -0.330 3.994 4.320 0.006 0.000 0.219 151 A C 2.203 179.703 177.584 -0.140 0.000 1.197 151 A CA 3.282 55.289 52.037 -0.050 0.000 0.637 151 A CB -1.711 17.367 19.000 0.129 0.000 0.827 151 A HN 0.644 nan 8.150 nan 0.000 0.450 152 E N -0.304 119.842 120.200 -0.090 0.000 2.110 152 E HA -0.181 4.172 4.350 0.006 0.000 0.193 152 E C 2.241 178.772 176.600 -0.116 0.000 0.988 152 E CA 2.193 58.543 56.400 -0.084 0.000 0.804 152 E CB -1.277 28.390 29.700 -0.055 0.000 0.745 152 E HN 1.158 nan 8.360 nan 0.000 0.458 153 S N 0.020 115.625 115.700 -0.158 0.000 2.447 153 S HA -0.048 4.425 4.470 0.006 0.000 0.233 153 S C 1.884 176.366 174.600 -0.196 0.000 1.006 153 S CA 1.492 59.600 58.200 -0.154 0.000 0.957 153 S CB -0.271 62.853 63.200 -0.127 0.000 0.773 153 S HN 1.084 nan 8.310 nan 0.000 0.507 154 V N -2.915 116.822 119.914 -0.293 0.000 3.319 154 V HA 0.722 4.846 4.120 0.006 0.000 0.317 154 V C 1.250 177.262 176.094 -0.137 0.000 1.411 154 V CA -0.094 62.064 62.300 -0.237 0.000 1.112 154 V CB -0.821 30.788 31.823 -0.357 0.000 1.031 154 V HN 0.721 nan 8.190 nan 0.000 0.448 155 G N 0.034 108.767 108.800 -0.112 0.000 2.147 155 G HA2 -0.034 3.929 3.960 0.006 0.000 0.244 155 G HA3 -0.034 3.929 3.960 0.006 0.000 0.244 155 G C 0.298 175.168 174.900 -0.050 0.000 1.005 155 G CA 0.416 45.476 45.100 -0.067 0.000 0.713 155 G HN 1.644 nan 8.290 nan 0.000 0.515 156 A N -0.728 122.056 122.820 -0.060 0.000 2.281 156 A HA 0.860 5.184 4.320 0.006 0.000 0.329 156 A C 0.252 177.835 177.584 -0.002 0.000 1.122 156 A CA -0.049 51.981 52.037 -0.010 0.000 0.850 156 A CB 1.091 20.097 19.000 0.011 0.000 1.207 156 A HN 0.515 nan 8.150 nan 0.000 0.495 157 K N 0.369 120.790 120.400 0.035 0.000 2.182 157 K HA 0.320 4.644 4.320 0.006 0.000 0.262 157 K C -0.779 175.789 176.600 -0.053 0.000 0.957 157 K CA -0.531 55.719 56.287 -0.061 0.000 0.842 157 K CB 0.792 33.226 32.500 -0.109 0.000 1.099 157 K HN 0.908 nan 8.250 nan 0.000 0.438 158 H N 3.125 122.034 119.070 -0.268 0.000 2.481 158 H HA 0.254 4.813 4.556 0.005 0.000 0.339 158 H C -1.334 173.693 175.328 -0.503 0.000 1.131 158 H CA -0.107 55.826 56.048 -0.191 0.000 1.301 158 H CB 0.665 30.354 29.762 -0.122 0.000 1.476 158 H HN 0.515 nan 8.280 nan 0.000 0.529 159 Y N 1.776 121.619 120.300 -0.762 0.000 2.524 159 Y HA 0.252 4.806 4.550 0.005 0.000 0.347 159 Y C -0.133 175.333 175.900 -0.723 0.000 1.005 159 Y CA -0.953 56.813 58.100 -0.556 0.000 1.025 159 Y CB 1.522 39.780 38.460 -0.337 0.000 1.275 159 Y HN 0.607 nan 8.280 nan 0.000 0.460 160 H N 1.246 120.263 119.070 -0.089 0.000 2.459 160 H HA 0.636 5.195 4.556 0.006 0.000 0.332 160 H C -0.404 174.880 175.328 -0.074 0.000 1.094 160 H CA -0.484 55.514 56.048 -0.084 0.000 1.224 160 H CB 1.916 31.672 29.762 -0.010 0.000 1.449 160 H HN 0.770 nan 8.280 nan 0.000 0.484 161 T N -0.624 113.945 114.554 0.025 0.000 2.864 161 T HA 0.504 4.857 4.350 0.006 0.000 0.299 161 T C -0.539 174.138 174.700 -0.039 0.000 1.166 161 T CA -1.112 60.973 62.100 -0.025 0.000 1.007 161 T CB 2.132 70.950 68.868 -0.084 0.000 1.219 161 T HN 0.398 nan 8.240 nan 0.000 0.506 162 S N -0.225 115.447 115.700 -0.047 0.000 2.733 162 S HA 0.611 5.084 4.470 0.006 0.000 0.294 162 S C 1.215 175.765 174.600 -0.084 0.000 1.149 162 S CA -0.130 58.025 58.200 -0.075 0.000 1.034 162 S CB 0.859 63.999 63.200 -0.101 0.000 1.015 162 S HN 1.232 nan 8.310 nan 0.000 0.486 163 A N 5.098 127.884 122.820 -0.057 0.000 1.940 163 A HA -0.070 4.253 4.320 0.006 0.000 0.219 163 A C 2.004 179.397 177.584 -0.319 0.000 1.176 163 A CA 1.841 53.867 52.037 -0.018 0.000 0.631 163 A CB -0.553 18.569 19.000 0.203 0.000 0.814 163 A HN 0.846 nan 8.150 nan 0.000 0.446 164 K N -0.728 119.243 120.400 -0.716 0.000 2.057 164 K HA -0.131 4.192 4.320 0.006 0.000 0.206 164 K C 1.874 178.148 176.600 -0.543 0.000 1.050 164 K CA 1.643 57.176 56.287 -1.256 0.000 0.935 164 K CB -0.123 31.772 32.500 -1.008 0.000 0.715 164 K HN 0.606 nan 8.250 nan 0.000 0.439 165 Q N -0.113 119.508 119.800 -0.298 0.000 2.319 165 Q HA 0.024 4.367 4.340 0.006 0.000 0.202 165 Q C -0.430 175.513 176.000 -0.095 0.000 0.896 165 Q CA -0.206 55.501 55.803 -0.159 0.000 0.942 165 Q CB 0.526 29.195 28.738 -0.115 0.000 1.083 165 Q HN 0.285 nan 8.270 nan 0.000 0.510 166 N N 2.011 120.659 118.700 -0.087 0.000 2.696 166 N HA -0.170 4.573 4.740 0.006 0.000 0.256 166 N C -1.609 173.901 175.510 -0.001 0.000 1.031 166 N CA 0.852 53.893 53.050 -0.015 0.000 0.730 166 N CB -0.679 37.815 38.487 0.011 0.000 0.894 166 N HN 0.176 nan 8.380 nan 0.000 0.544 167 K N -0.258 120.134 120.400 -0.013 0.000 2.292 167 K HA 0.565 4.889 4.320 0.006 0.000 0.257 167 K C 1.055 177.660 176.600 0.007 0.000 0.940 167 K CA -0.347 55.939 56.287 -0.001 0.000 0.811 167 K CB 1.231 33.721 32.500 -0.017 0.000 1.120 167 K HN 0.316 nan 8.250 nan 0.000 0.428 168 G N 2.076 110.890 108.800 0.024 0.000 2.184 168 G HA2 -0.278 3.685 3.960 0.006 0.000 0.264 168 G HA3 -0.278 3.685 3.960 0.006 0.000 0.264 168 G C 0.738 175.622 174.900 -0.025 0.000 0.975 168 G CA 0.485 45.598 45.100 0.021 0.000 0.642 168 G HN 0.625 nan 8.290 nan 0.000 0.536 169 I N 0.006 120.578 120.570 0.004 0.000 2.296 169 I HA 0.008 4.182 4.170 0.006 0.000 0.242 169 I C 2.601 178.755 176.117 0.061 0.000 1.087 169 I CA 1.063 62.351 61.300 -0.020 0.000 1.393 169 I CB -0.434 37.639 38.000 0.122 0.000 1.093 169 I HN 0.017 nan 8.210 nan 0.000 0.421 170 E N 1.037 121.374 120.200 0.228 0.000 2.108 170 E HA -0.314 4.040 4.350 0.006 0.000 0.203 170 E C 1.964 178.663 176.600 0.164 0.000 1.022 170 E CA 1.828 58.413 56.400 0.308 0.000 0.823 170 E CB -0.314 29.517 29.700 0.218 0.000 0.744 170 E HN 0.423 nan 8.360 nan 0.000 0.456 171 E N 0.678 120.923 120.200 0.075 0.000 2.112 171 E HA -0.091 4.263 4.350 0.006 0.000 0.190 171 E C 2.029 178.611 176.600 -0.030 0.000 0.979 171 E CA 0.265 56.699 56.400 0.055 0.000 0.814 171 E CB -0.320 29.427 29.700 0.078 0.000 0.762 171 E HN 0.160 nan 8.360 nan 0.000 0.460 172 L N -0.141 120.957 121.223 -0.207 0.000 1.971 172 L HA -0.155 4.189 4.340 0.006 0.000 0.215 172 L C 1.980 178.505 176.870 -0.575 0.000 1.072 172 L CA 1.989 56.447 54.840 -0.637 0.000 0.758 172 L CB -0.978 40.566 42.059 -0.859 0.000 0.889 172 L HN 0.146 nan 8.230 nan 0.000 0.433 173 F N -1.025 118.711 119.950 -0.356 0.000 2.186 173 F HA -0.137 4.393 4.527 0.005 0.000 0.299 173 F C 2.249 177.968 175.800 -0.134 0.000 1.090 173 F CA 1.477 59.288 58.000 -0.315 0.000 1.307 173 F CB -0.918 37.759 39.000 -0.538 0.000 1.019 173 F HN 0.190 nan 8.300 nan 0.000 0.489 174 L N 0.457 121.751 121.223 0.119 0.000 1.994 174 L HA -0.219 4.124 4.340 0.006 0.000 0.208 174 L C 1.973 178.871 176.870 0.047 0.000 1.071 174 L CA 2.087 56.990 54.840 0.106 0.000 0.745 174 L CB -1.123 41.004 42.059 0.112 0.000 0.892 174 L HN 0.079 nan 8.230 nan 0.000 0.431 175 D N -1.162 119.255 120.400 0.027 0.000 2.117 175 D HA -0.227 4.416 4.640 0.006 0.000 0.197 175 D C 2.144 178.443 176.300 -0.001 0.000 0.987 175 D CA 1.292 55.321 54.000 0.050 0.000 0.829 175 D CB -0.135 40.772 40.800 0.179 0.000 0.961 175 D HN 0.285 nan 8.370 nan 0.000 0.460 176 L N 0.102 121.278 121.223 -0.079 0.000 2.042 176 L HA -0.161 4.182 4.340 0.006 0.000 0.210 176 L C 2.209 178.999 176.870 -0.133 0.000 1.076 176 L CA 1.612 56.383 54.840 -0.114 0.000 0.749 176 L CB -0.805 41.152 42.059 -0.170 0.000 0.893 176 L HN 0.243 nan 8.230 nan 0.000 0.432 177 C N -0.286 118.971 119.300 -0.071 0.000 2.413 177 C HA -0.167 4.297 4.460 0.006 0.000 0.276 177 C C 2.672 177.572 174.990 -0.149 0.000 1.236 177 C CA 0.983 59.944 59.018 -0.094 0.000 1.735 177 C CB -0.921 26.863 27.740 0.072 0.000 2.031 177 C HN 0.516 nan 8.230 nan 0.000 0.474 178 K N 0.519 120.876 120.400 -0.072 0.000 2.032 178 K HA -0.174 4.149 4.320 0.006 0.000 0.209 178 K C 2.219 178.750 176.600 -0.115 0.000 1.048 178 K CA 1.514 57.759 56.287 -0.070 0.000 0.927 178 K CB -0.321 32.168 32.500 -0.018 0.000 0.712 178 K HN 0.527 nan 8.250 nan 0.000 0.441 179 R N 0.418 120.852 120.500 -0.110 0.000 2.096 179 R HA -0.044 4.300 4.340 0.006 0.000 0.235 179 R C 2.324 178.502 176.300 -0.205 0.000 1.127 179 R CA 1.465 57.496 56.100 -0.116 0.000 0.968 179 R CB -0.200 30.056 30.300 -0.073 0.000 0.861 179 R HN 0.220 nan 8.270 nan 0.000 0.440 180 M N -0.092 119.284 119.600 -0.373 0.000 2.394 180 M HA -0.068 4.416 4.480 0.006 0.000 0.264 180 M C 1.928 177.900 176.300 -0.545 0.000 1.073 180 M CA 1.273 56.192 55.300 -0.635 0.000 1.111 180 M CB 0.024 31.860 32.600 -1.274 0.000 1.401 180 M HN 0.134 nan 8.290 nan 0.000 0.448 181 I N 0.464 120.805 120.570 -0.382 0.000 2.439 181 I HA -0.243 3.931 4.170 0.006 0.000 0.251 181 I C 2.591 178.659 176.117 -0.081 0.000 1.139 181 I CA 1.007 62.163 61.300 -0.239 0.000 1.438 181 I CB -0.439 37.347 38.000 -0.356 0.000 1.085 181 I HN 0.378 nan 8.210 nan 0.000 0.427 182 E N 1.684 121.836 120.200 -0.080 0.000 2.110 182 E HA -0.180 4.174 4.350 0.006 0.000 0.193 182 E C 1.401 178.004 176.600 0.005 0.000 0.988 182 E CA 1.314 57.699 56.400 -0.025 0.000 0.804 182 E CB -0.860 28.820 29.700 -0.033 0.000 0.745 182 E HN 0.460 nan 8.360 nan 0.000 0.458 183 T N 0.000 114.554 114.554 -0.001 0.000 3.816 183 T HA 0.000 4.353 4.350 0.006 0.000 0.228 183 T CA 0.000 62.115 62.100 0.026 0.000 1.349 183 T CB 0.000 68.888 68.868 0.034 0.000 0.612 183 T HN 0.000 nan 8.240 nan 0.000 0.658