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 1ar4_1_A DATA FIRST_RESID 1 DATA SEQUENCE AVYTLPELPY DYSALEPYIS GEIMELHHDK HHKAYVDGAN TALDKLAEAR DATA SEQUENCE DKADFGAINK LEKDLAFNLA GHVNHSVFWK NMAPKGSAPE RPTDELGAAI DATA SEQUENCE DEFFGSFDNM KAQFTAAATG IQGSGWASLV WDPLGKRINT LQFYDHQNNL DATA SEQUENCE PAGSIPLLQL DMWEHAFYLQ YKNVKGDYVK SWWNVVNWDD VALRFSEARV DATA SEQUENCE A VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.533 177.584 -0.085 0.000 1.274 1 A CA 0.000 52.012 52.037 -0.042 0.000 0.836 1 A CB 0.000 18.988 19.000 -0.020 0.000 0.831 2 V N -0.588 119.227 119.914 -0.165 0.000 2.323 2 V HA -0.012 4.107 4.120 -0.001 0.000 0.244 2 V C 0.539 176.391 176.094 -0.404 0.000 1.041 2 V CA 1.715 63.801 62.300 -0.357 0.000 1.025 2 V CB -0.757 30.709 31.823 -0.595 0.000 0.656 2 V HN 0.587 nan 8.190 nan 0.000 0.451 3 Y N 0.525 120.840 120.300 0.026 0.000 2.387 3 Y HA 0.577 5.127 4.550 -0.001 0.000 0.336 3 Y C 0.468 176.336 175.900 -0.053 0.000 1.067 3 Y CA -1.051 57.068 58.100 0.031 0.000 1.114 3 Y CB 1.379 39.834 38.460 -0.008 0.000 1.208 3 Y HN 0.106 nan 8.280 nan 0.000 0.458 4 T N 0.358 114.991 114.554 0.130 0.000 2.906 4 T HA 0.505 4.854 4.350 -0.001 0.000 0.295 4 T C -1.045 173.637 174.700 -0.029 0.000 1.061 4 T CA -0.970 61.143 62.100 0.020 0.000 1.000 4 T CB 1.319 70.214 68.868 0.045 0.000 1.103 4 T HN 0.654 nan 8.240 nan 0.000 0.486 5 L N 3.966 125.121 121.223 -0.112 0.000 2.369 5 L HA 0.356 4.696 4.340 -0.001 0.000 0.279 5 L C -1.698 175.166 176.870 -0.010 0.000 1.108 5 L CA -1.765 52.958 54.840 -0.194 0.000 0.852 5 L CB 0.853 42.762 42.059 -0.251 0.000 1.169 5 L HN 0.631 nan 8.230 nan 0.000 0.452 6 P HA 0.152 nan 4.420 nan 0.000 0.275 6 P C -0.741 176.694 177.300 0.226 0.000 1.228 6 P CA -0.476 62.738 63.100 0.190 0.000 0.786 6 P CB 1.117 32.995 31.700 0.296 0.000 0.927 7 E N 1.311 121.563 120.200 0.087 0.000 2.349 7 E HA 0.251 4.600 4.350 -0.001 0.000 0.265 7 E C 0.240 176.685 176.600 -0.257 0.000 1.064 7 E CA -0.709 55.654 56.400 -0.062 0.000 0.886 7 E CB 0.808 30.454 29.700 -0.090 0.000 1.036 7 E HN 0.427 nan 8.360 nan 0.000 0.413 8 L N 3.977 124.809 121.223 -0.652 0.000 2.456 8 L HA 0.053 4.393 4.340 -0.001 0.000 0.272 8 L C -1.062 175.401 176.870 -0.678 0.000 1.189 8 L CA -1.101 53.227 54.840 -0.854 0.000 0.846 8 L CB 0.165 41.501 42.059 -1.206 0.000 1.111 8 L HN 0.310 nan 8.230 nan 0.000 0.475 9 P HA -0.011 nan 4.420 nan 0.000 0.249 9 P C -1.092 175.995 177.300 -0.355 0.000 1.241 9 P CA 0.668 63.503 63.100 -0.443 0.000 0.781 9 P CB 0.002 31.541 31.700 -0.269 0.000 1.088 10 Y N -3.455 116.739 120.300 -0.175 0.000 2.725 10 Y HA 0.589 5.139 4.550 -0.001 0.000 0.333 10 Y C -0.589 175.167 175.900 -0.240 0.000 1.242 10 Y CA -2.492 55.515 58.100 -0.154 0.000 1.059 10 Y CB -0.433 37.965 38.460 -0.103 0.000 1.306 10 Y HN -0.359 nan 8.280 nan 0.000 0.454 11 D N -0.078 120.380 120.400 0.097 0.000 2.382 11 D HA 0.062 4.701 4.640 -0.001 0.000 0.240 11 D C 0.434 176.767 176.300 0.055 0.000 1.146 11 D CA 0.282 54.289 54.000 0.012 0.000 0.897 11 D CB 0.494 41.334 40.800 0.066 0.000 1.197 11 D HN 0.547 nan 8.370 nan 0.000 0.432 12 Y N 0.389 120.724 120.300 0.059 0.000 2.315 12 Y HA -0.167 4.382 4.550 -0.001 0.000 0.288 12 Y C 2.368 178.319 175.900 0.086 0.000 1.154 12 Y CA 1.465 59.602 58.100 0.062 0.000 1.229 12 Y CB -0.192 38.280 38.460 0.020 0.000 0.980 12 Y HN 0.378 nan 8.280 nan 0.000 0.540 13 S N -1.244 114.577 115.700 0.202 0.000 2.557 13 S HA 0.331 4.800 4.470 -0.001 0.000 0.223 13 S C 1.840 176.479 174.600 0.066 0.000 0.969 13 S CA 0.057 58.333 58.200 0.127 0.000 0.927 13 S CB -0.033 63.227 63.200 0.101 0.000 0.806 13 S HN 0.279 nan 8.310 nan 0.000 0.489 14 A N 2.021 124.863 122.820 0.037 0.000 2.019 14 A HA 0.201 4.520 4.320 -0.001 0.000 0.219 14 A C 1.925 179.447 177.584 -0.102 0.000 1.164 14 A CA 0.949 52.959 52.037 -0.044 0.000 0.644 14 A CB -0.644 18.309 19.000 -0.078 0.000 0.805 14 A HN 0.608 nan 8.150 nan 0.000 0.449 15 L N -0.286 120.878 121.223 -0.098 0.000 2.591 15 L HA 0.094 4.433 4.340 -0.001 0.000 0.228 15 L C 0.334 177.275 176.870 0.120 0.000 1.133 15 L CA -0.220 54.602 54.840 -0.029 0.000 0.880 15 L CB -0.321 41.715 42.059 -0.039 0.000 1.033 15 L HN 0.397 nan 8.230 nan 0.000 0.450 16 E N 1.762 122.004 120.200 0.071 0.000 2.408 16 E HA 0.017 4.367 4.350 -0.001 0.000 0.259 16 E C -1.328 175.234 176.600 -0.062 0.000 1.110 16 E CA -1.240 55.177 56.400 0.030 0.000 0.929 16 E CB 0.619 30.329 29.700 0.017 0.000 0.971 16 E HN -0.005 nan 8.360 nan 0.000 0.438 17 P HA -0.069 nan 4.420 nan 0.000 0.249 17 P C 0.298 177.478 177.300 -0.201 0.000 1.229 17 P CA 0.785 63.735 63.100 -0.250 0.000 0.788 17 P CB 0.177 31.689 31.700 -0.313 0.000 1.072 18 Y N 0.895 121.283 120.300 0.147 0.000 2.200 18 Y HA 0.037 4.586 4.550 -0.001 0.000 0.290 18 Y C 1.692 177.808 175.900 0.360 0.000 1.137 18 Y CA 0.788 59.032 58.100 0.241 0.000 1.163 18 Y CB -0.378 38.178 38.460 0.161 0.000 0.988 18 Y HN -0.125 nan 8.280 nan 0.000 0.518 19 I N 0.377 121.189 120.570 0.403 0.000 2.500 19 I HA 0.181 4.350 4.170 -0.001 0.000 0.286 19 I C -0.368 175.912 176.117 0.270 0.000 1.063 19 I CA -1.015 60.535 61.300 0.417 0.000 1.062 19 I CB 1.638 39.922 38.000 0.473 0.000 1.223 19 I HN -0.093 nan 8.210 nan 0.000 0.435 20 S N 3.466 119.300 115.700 0.223 0.000 2.568 20 S HA 0.148 4.617 4.470 -0.001 0.000 0.282 20 S C 1.326 176.037 174.600 0.185 0.000 1.338 20 S CA 0.017 58.308 58.200 0.151 0.000 1.045 20 S CB 1.488 64.746 63.200 0.096 0.000 0.873 20 S HN 0.855 nan 8.310 nan 0.000 0.516 21 G N 0.477 109.367 108.800 0.150 0.000 2.443 21 G HA2 -0.158 3.801 3.960 -0.001 0.000 0.219 21 G HA3 -0.158 3.801 3.960 -0.001 0.000 0.219 21 G C 1.144 176.135 174.900 0.153 0.000 1.131 21 G CA 0.663 45.870 45.100 0.178 0.000 0.775 21 G HN 0.901 nan 8.290 nan 0.000 0.547 22 E N 0.096 120.364 120.200 0.113 0.000 2.077 22 E HA -0.102 4.248 4.350 -0.001 0.000 0.193 22 E C 2.376 179.060 176.600 0.140 0.000 0.989 22 E CA 0.723 57.175 56.400 0.088 0.000 0.800 22 E CB -0.166 29.574 29.700 0.067 0.000 0.746 22 E HN 0.512 nan 8.360 nan 0.000 0.452 23 I N 0.472 121.158 120.570 0.194 0.000 2.286 23 I HA -0.255 3.914 4.170 -0.001 0.000 0.245 23 I C 2.457 178.806 176.117 0.387 0.000 1.104 23 I CA 0.581 62.039 61.300 0.264 0.000 1.397 23 I CB -0.215 37.953 38.000 0.279 0.000 1.072 23 I HN 0.248 nan 8.210 nan 0.000 0.417 24 M N 0.230 120.068 119.600 0.397 0.000 2.108 24 M HA -0.222 4.258 4.480 -0.001 0.000 0.261 24 M C 2.113 178.681 176.300 0.446 0.000 1.066 24 M CA 1.798 57.370 55.300 0.453 0.000 1.107 24 M CB -1.220 31.622 32.600 0.404 0.000 1.356 24 M HN 0.277 nan 8.290 nan 0.000 0.406 25 E N 0.144 120.512 120.200 0.280 0.000 2.028 25 E HA -0.130 4.219 4.350 -0.001 0.000 0.191 25 E C 2.237 178.924 176.600 0.144 0.000 0.988 25 E CA 0.996 57.398 56.400 0.004 0.000 0.799 25 E CB -0.148 29.401 29.700 -0.250 0.000 0.755 25 E HN 0.428 nan 8.360 nan 0.000 0.447 26 L N 0.051 121.384 121.223 0.183 0.000 2.027 26 L HA -0.199 4.140 4.340 -0.001 0.000 0.206 26 L C 2.611 179.714 176.870 0.389 0.000 1.074 26 L CA 1.323 56.286 54.840 0.204 0.000 0.745 26 L CB -0.538 41.637 42.059 0.195 0.000 0.898 26 L HN 0.287 nan 8.230 nan 0.000 0.433 27 H N -1.494 117.815 119.070 0.398 0.000 2.352 27 H HA -0.258 4.298 4.556 -0.001 0.000 0.299 27 H C 2.369 178.049 175.328 0.588 0.000 1.097 27 H CA 1.920 58.292 56.048 0.539 0.000 1.311 27 H CB 0.302 30.487 29.762 0.705 0.000 1.377 27 H HN 0.365 nan 8.280 nan 0.000 0.504 28 H N -0.172 119.158 119.070 0.432 0.000 2.306 28 H HA -0.066 4.489 4.556 -0.001 0.000 0.307 28 H C 1.779 177.233 175.328 0.211 0.000 1.061 28 H CA 1.589 57.794 56.048 0.263 0.000 1.359 28 H CB 0.087 29.756 29.762 -0.155 0.000 1.407 28 H HN 0.303 nan 8.280 nan 0.000 0.517 29 D N 0.134 120.689 120.400 0.257 0.000 2.178 29 D HA -0.102 4.538 4.640 -0.001 0.000 0.202 29 D C 1.580 177.867 176.300 -0.021 0.000 0.974 29 D CA 0.923 54.986 54.000 0.104 0.000 0.841 29 D CB 0.191 41.050 40.800 0.098 0.000 0.953 29 D HN 0.342 nan 8.370 nan 0.000 0.478 30 K N -0.418 119.967 120.400 -0.026 0.000 2.267 30 K HA 0.103 4.423 4.320 -0.001 0.000 0.213 30 K C 2.136 178.568 176.600 -0.280 0.000 1.060 30 K CA 0.439 56.623 56.287 -0.173 0.000 0.935 30 K CB -0.840 31.513 32.500 -0.246 0.000 1.096 30 K HN 0.210 nan 8.250 nan 0.000 0.468 31 H N 0.264 119.246 119.070 -0.147 0.000 2.321 31 H HA -0.047 4.508 4.556 -0.001 0.000 0.300 31 H C 2.209 177.230 175.328 -0.512 0.000 1.087 31 H CA 2.080 57.915 56.048 -0.355 0.000 1.319 31 H CB -0.175 29.407 29.762 -0.300 0.000 1.379 31 H HN 0.393 nan 8.280 nan 0.000 0.501 32 H N 0.559 119.509 119.070 -0.200 0.000 2.357 32 H HA -0.120 4.436 4.556 -0.001 0.000 0.301 32 H C 2.350 177.547 175.328 -0.218 0.000 1.082 32 H CA 1.081 57.022 56.048 -0.178 0.000 1.342 32 H CB 0.239 30.026 29.762 0.043 0.000 1.389 32 H HN 0.195 nan 8.280 nan 0.000 0.511 33 K N 0.506 120.797 120.400 -0.181 0.000 2.103 33 K HA -0.154 4.165 4.320 -0.001 0.000 0.207 33 K C 2.247 178.719 176.600 -0.212 0.000 1.048 33 K CA 1.115 57.265 56.287 -0.229 0.000 0.930 33 K CB -0.177 32.213 32.500 -0.184 0.000 0.716 33 K HN 0.309 nan 8.250 nan 0.000 0.444 34 A N 0.338 122.984 122.820 -0.290 0.000 1.933 34 A HA -0.156 4.163 4.320 -0.001 0.000 0.218 34 A C 1.794 179.243 177.584 -0.225 0.000 1.175 34 A CA 1.305 53.165 52.037 -0.296 0.000 0.628 34 A CB -0.737 18.015 19.000 -0.414 0.000 0.814 34 A HN 0.429 nan 8.150 nan 0.000 0.444 35 Y N -0.331 119.936 120.300 -0.055 0.000 2.263 35 Y HA -0.082 4.467 4.550 -0.001 0.000 0.292 35 Y C 2.577 178.404 175.900 -0.123 0.000 1.130 35 Y CA 0.674 58.723 58.100 -0.085 0.000 1.179 35 Y CB -1.019 37.353 38.460 -0.147 0.000 0.998 35 Y HN 0.080 nan 8.280 nan 0.000 0.532 36 V N 0.299 120.170 119.914 -0.072 0.000 2.295 36 V HA -0.272 3.847 4.120 -0.001 0.000 0.246 36 V C 1.907 177.958 176.094 -0.072 0.000 1.049 36 V CA 2.180 64.338 62.300 -0.235 0.000 1.024 36 V CB -0.562 31.040 31.823 -0.369 0.000 0.648 36 V HN 0.317 nan 8.190 nan 0.000 0.447 37 D N 0.667 121.033 120.400 -0.057 0.000 2.144 37 D HA -0.109 4.530 4.640 -0.001 0.000 0.199 37 D C 2.191 178.514 176.300 0.039 0.000 0.984 37 D CA 1.651 55.644 54.000 -0.012 0.000 0.834 37 D CB -0.558 40.222 40.800 -0.034 0.000 0.955 37 D HN 0.490 nan 8.370 nan 0.000 0.465 38 G N 0.640 109.475 108.800 0.059 0.000 2.422 38 G HA2 -0.104 3.856 3.960 -0.001 0.000 0.218 38 G HA3 -0.104 3.856 3.960 -0.001 0.000 0.218 38 G C 1.693 176.668 174.900 0.125 0.000 1.140 38 G CA 0.967 46.136 45.100 0.115 0.000 0.775 38 G HN 0.385 nan 8.290 nan 0.000 0.545 39 A N 1.185 124.064 122.820 0.098 0.000 1.897 39 A HA -0.027 4.293 4.320 -0.001 0.000 0.215 39 A C 2.269 180.002 177.584 0.248 0.000 1.181 39 A CA 1.621 53.721 52.037 0.105 0.000 0.620 39 A CB -0.360 18.556 19.000 -0.140 0.000 0.821 39 A HN 0.312 nan 8.150 nan 0.000 0.443 40 N N -0.143 118.704 118.700 0.246 0.000 2.188 40 N HA -0.099 4.640 4.740 -0.001 0.000 0.184 40 N C 1.701 177.283 175.510 0.120 0.000 1.018 40 N CA 1.890 55.058 53.050 0.197 0.000 0.858 40 N CB -0.666 37.894 38.487 0.122 0.000 0.989 40 N HN 0.470 nan 8.380 nan 0.000 0.426 41 T N 1.054 115.668 114.554 0.100 0.000 2.777 41 T HA -0.024 4.326 4.350 -0.001 0.000 0.266 41 T C 1.983 176.735 174.700 0.086 0.000 1.040 41 T CA 1.229 63.375 62.100 0.077 0.000 1.141 41 T CB -0.274 68.635 68.868 0.068 0.000 0.868 41 T HN 0.315 nan 8.240 nan 0.000 0.444 42 A N 1.291 124.178 122.820 0.112 0.000 1.908 42 A HA -0.012 4.308 4.320 -0.001 0.000 0.218 42 A C 2.294 179.944 177.584 0.110 0.000 1.181 42 A CA 1.232 53.337 52.037 0.114 0.000 0.627 42 A CB -0.838 18.241 19.000 0.133 0.000 0.818 42 A HN 0.475 nan 8.150 nan 0.000 0.445 43 L N -0.633 120.666 121.223 0.126 0.000 2.056 43 L HA -0.172 4.167 4.340 -0.001 0.000 0.207 43 L C 2.098 179.009 176.870 0.068 0.000 1.078 43 L CA 1.382 56.285 54.840 0.105 0.000 0.749 43 L CB -0.681 41.443 42.059 0.108 0.000 0.901 43 L HN 0.316 nan 8.230 nan 0.000 0.433 44 D N 0.131 120.566 120.400 0.057 0.000 2.117 44 D HA -0.173 4.466 4.640 -0.001 0.000 0.197 44 D C 2.174 178.492 176.300 0.030 0.000 0.987 44 D CA 1.176 55.197 54.000 0.035 0.000 0.829 44 D CB 0.010 40.828 40.800 0.029 0.000 0.961 44 D HN 0.061 nan 8.370 nan 0.000 0.460 45 K N 0.390 120.814 120.400 0.040 0.000 2.097 45 K HA 0.043 4.363 4.320 -0.001 0.000 0.205 45 K C 2.194 178.812 176.600 0.030 0.000 1.050 45 K CA 0.287 56.592 56.287 0.030 0.000 0.938 45 K CB -0.438 32.087 32.500 0.042 0.000 0.718 45 K HN 0.142 nan 8.250 nan 0.000 0.442 46 L N -0.329 120.929 121.223 0.059 0.000 2.141 46 L HA -0.129 4.210 4.340 -0.001 0.000 0.209 46 L C 2.246 179.154 176.870 0.064 0.000 1.094 46 L CA 1.151 56.043 54.840 0.086 0.000 0.763 46 L CB -0.464 41.662 42.059 0.113 0.000 0.908 46 L HN 0.156 nan 8.230 nan 0.000 0.437 47 A N -0.189 122.656 122.820 0.042 0.000 1.873 47 A HA -0.253 4.066 4.320 -0.001 0.000 0.215 47 A C 2.267 179.846 177.584 -0.009 0.000 1.186 47 A CA 1.785 53.837 52.037 0.026 0.000 0.616 47 A CB -0.478 18.534 19.000 0.020 0.000 0.823 47 A HN 0.452 nan 8.150 nan 0.000 0.442 48 E N -0.138 120.048 120.200 -0.024 0.000 2.106 48 E HA -0.099 4.250 4.350 -0.001 0.000 0.192 48 E C 2.078 178.606 176.600 -0.120 0.000 0.984 48 E CA 0.910 57.278 56.400 -0.054 0.000 0.806 48 E CB -0.234 29.441 29.700 -0.040 0.000 0.750 48 E HN 0.534 nan 8.360 nan 0.000 0.458 49 A N 1.264 123.990 122.820 -0.157 0.000 1.933 49 A HA -0.175 4.145 4.320 -0.001 0.000 0.218 49 A C 2.147 179.364 177.584 -0.611 0.000 1.175 49 A CA 1.389 53.199 52.037 -0.379 0.000 0.628 49 A CB -0.383 18.424 19.000 -0.322 0.000 0.814 49 A HN 0.177 nan 8.150 nan 0.000 0.444 50 R N -0.495 119.841 120.500 -0.273 0.000 2.073 50 R HA -0.079 4.260 4.340 -0.001 0.000 0.229 50 R C 1.592 177.845 176.300 -0.078 0.000 1.120 50 R CA 1.280 57.330 56.100 -0.083 0.000 0.967 50 R CB -0.384 29.994 30.300 0.130 0.000 0.862 50 R HN 0.451 nan 8.270 nan 0.000 0.436 51 D N 0.877 121.234 120.400 -0.073 0.000 2.123 51 D HA -0.142 4.498 4.640 -0.001 0.000 0.196 51 D C 1.314 177.573 176.300 -0.068 0.000 0.992 51 D CA 1.442 55.413 54.000 -0.048 0.000 0.833 51 D CB 0.022 40.798 40.800 -0.039 0.000 0.954 51 D HN 0.182 nan 8.370 nan 0.000 0.455 52 K N -0.203 120.127 120.400 -0.117 0.000 2.404 52 K HA 0.348 4.668 4.320 -0.001 0.000 0.194 52 K C 0.550 177.066 176.600 -0.140 0.000 1.023 52 K CA 0.457 56.678 56.287 -0.111 0.000 1.094 52 K CB 0.706 33.140 32.500 -0.110 0.000 0.841 52 K HN 0.017 nan 8.250 nan 0.000 0.523 53 A N 2.640 125.335 122.820 -0.208 0.000 2.791 53 A HA -0.199 4.120 4.320 -0.001 0.000 0.292 53 A C -0.380 177.054 177.584 -0.250 0.000 1.487 53 A CA 1.190 53.118 52.037 -0.182 0.000 0.760 53 A CB -1.948 17.052 19.000 0.000 0.000 1.031 53 A HN 0.477 nan 8.150 nan 0.000 0.503 54 D N -1.283 118.825 120.400 -0.486 0.000 2.446 54 D HA 0.624 5.263 4.640 -0.001 0.000 0.251 54 D C -0.108 175.926 176.300 -0.443 0.000 1.137 54 D CA -0.483 53.332 54.000 -0.308 0.000 0.890 54 D CB 0.039 40.731 40.800 -0.179 0.000 1.071 54 D HN 0.157 nan 8.370 nan 0.000 0.528 55 F N 1.780 121.737 119.950 0.012 0.000 2.750 55 F HA 0.341 4.868 4.527 -0.001 0.000 0.297 55 F C 2.057 177.865 175.800 0.014 0.000 1.138 55 F CA -0.563 57.446 58.000 0.014 0.000 1.346 55 F CB 0.817 39.825 39.000 0.014 0.000 0.965 55 F HN 0.516 nan 8.300 nan 0.000 0.514 56 G N 0.434 109.296 108.800 0.102 0.000 2.442 56 G HA2 -0.175 3.784 3.960 -0.001 0.000 0.219 56 G HA3 -0.175 3.784 3.960 -0.001 0.000 0.219 56 G C 1.613 176.556 174.900 0.071 0.000 1.141 56 G CA 0.812 45.958 45.100 0.076 0.000 0.763 56 G HN 0.424 nan 8.290 nan 0.000 0.554 57 A N -0.195 122.665 122.820 0.066 0.000 2.415 57 A HA 0.465 4.784 4.320 -0.001 0.000 0.248 57 A C 1.830 179.466 177.584 0.086 0.000 1.299 57 A CA -0.177 51.897 52.037 0.062 0.000 0.899 57 A CB -0.146 18.879 19.000 0.042 0.000 0.997 57 A HN 0.269 nan 8.150 nan 0.000 0.506 58 I N 0.528 121.173 120.570 0.125 0.000 2.194 58 I HA -0.286 3.883 4.170 -0.001 0.000 0.246 58 I C 1.720 177.890 176.117 0.088 0.000 1.093 58 I CA 1.875 63.257 61.300 0.136 0.000 1.355 58 I CB -0.198 37.895 38.000 0.156 0.000 1.046 58 I HN 0.341 nan 8.210 nan 0.000 0.413 59 N N 0.618 119.358 118.700 0.067 0.000 2.166 59 N HA -0.225 4.514 4.740 -0.001 0.000 0.186 59 N C 1.840 177.382 175.510 0.053 0.000 1.019 59 N CA 1.437 54.518 53.050 0.051 0.000 0.856 59 N CB -0.414 38.097 38.487 0.039 0.000 0.993 59 N HN 0.516 nan 8.380 nan 0.000 0.426 60 K N 1.051 121.484 120.400 0.054 0.000 2.031 60 K HA 0.021 4.340 4.320 -0.001 0.000 0.205 60 K C 1.909 178.550 176.600 0.068 0.000 1.049 60 K CA 0.695 57.013 56.287 0.052 0.000 0.939 60 K CB -0.110 32.416 32.500 0.045 0.000 0.717 60 K HN 0.055 nan 8.250 nan 0.000 0.438 61 L N 1.017 122.287 121.223 0.077 0.000 2.083 61 L HA -0.147 4.193 4.340 -0.001 0.000 0.209 61 L C 2.467 179.395 176.870 0.097 0.000 1.083 61 L CA 1.045 55.939 54.840 0.090 0.000 0.752 61 L CB -0.454 41.663 42.059 0.097 0.000 0.899 61 L HN 0.265 nan 8.230 nan 0.000 0.433 62 E N 0.354 120.607 120.200 0.087 0.000 2.107 62 E HA -0.214 4.135 4.350 -0.001 0.000 0.191 62 E C 2.075 178.728 176.600 0.088 0.000 0.982 62 E CA 0.946 57.394 56.400 0.081 0.000 0.809 62 E CB 0.013 29.751 29.700 0.062 0.000 0.756 62 E HN 0.425 nan 8.360 nan 0.000 0.459 63 K N 0.827 121.280 120.400 0.089 0.000 2.062 63 K HA -0.127 4.193 4.320 -0.001 0.000 0.205 63 K C 1.519 178.218 176.600 0.165 0.000 1.051 63 K CA 1.249 57.601 56.287 0.107 0.000 0.941 63 K CB 0.167 32.711 32.500 0.073 0.000 0.719 63 K HN -0.119 nan 8.250 nan 0.000 0.440 64 D N 1.095 121.585 120.400 0.149 0.000 2.123 64 D HA -0.185 4.455 4.640 -0.001 0.000 0.196 64 D C 1.853 178.281 176.300 0.213 0.000 0.992 64 D CA 0.850 54.969 54.000 0.199 0.000 0.833 64 D CB -0.194 40.695 40.800 0.148 0.000 0.954 64 D HN 0.152 nan 8.370 nan 0.000 0.455 65 L N 0.941 122.255 121.223 0.152 0.000 1.994 65 L HA -0.066 4.274 4.340 -0.001 0.000 0.208 65 L C 2.138 179.065 176.870 0.096 0.000 1.071 65 L CA 1.974 56.887 54.840 0.122 0.000 0.745 65 L CB -0.976 41.148 42.059 0.110 0.000 0.892 65 L HN -0.014 nan 8.230 nan 0.000 0.431 66 A N -0.923 121.961 122.820 0.106 0.000 1.877 66 A HA -0.269 4.050 4.320 -0.001 0.000 0.216 66 A C 2.294 179.941 177.584 0.105 0.000 1.186 66 A CA 1.949 54.032 52.037 0.077 0.000 0.620 66 A CB -1.264 17.784 19.000 0.079 0.000 0.822 66 A HN 0.557 nan 8.150 nan 0.000 0.443 67 F N 1.504 121.493 119.950 0.065 0.000 2.069 67 F HA -0.207 4.320 4.527 -0.001 0.000 0.298 67 F C 2.163 178.017 175.800 0.090 0.000 1.113 67 F CA 2.217 60.293 58.000 0.127 0.000 1.214 67 F CB -0.327 38.780 39.000 0.180 0.000 0.978 67 F HN 0.217 nan 8.300 nan 0.000 0.474 68 N N 0.535 119.258 118.700 0.038 0.000 2.142 68 N HA -0.145 4.594 4.740 -0.001 0.000 0.186 68 N C 1.917 177.319 175.510 -0.179 0.000 1.023 68 N CA 1.374 54.387 53.050 -0.062 0.000 0.852 68 N CB -0.613 37.972 38.487 0.165 0.000 0.998 68 N HN 0.320 nan 8.380 nan 0.000 0.424 69 L N 1.479 122.606 121.223 -0.160 0.000 2.093 69 L HA 0.047 4.387 4.340 -0.001 0.000 0.208 69 L C 2.165 178.872 176.870 -0.273 0.000 1.085 69 L CA 1.312 56.003 54.840 -0.248 0.000 0.755 69 L CB -0.923 41.004 42.059 -0.220 0.000 0.904 69 L HN 0.065 nan 8.230 nan 0.000 0.435 70 A N -0.554 122.096 122.820 -0.283 0.000 1.933 70 A HA -0.056 4.263 4.320 -0.001 0.000 0.218 70 A C 2.334 179.569 177.584 -0.580 0.000 1.175 70 A CA 1.469 53.295 52.037 -0.351 0.000 0.628 70 A CB -1.511 17.343 19.000 -0.244 0.000 0.814 70 A HN 0.513 nan 8.150 nan 0.000 0.444 71 G N -1.534 106.750 108.800 -0.861 0.000 2.422 71 G HA2 -0.276 3.684 3.960 -0.001 0.000 0.218 71 G HA3 -0.276 3.684 3.960 -0.001 0.000 0.218 71 G C 1.551 176.099 174.900 -0.586 0.000 1.146 71 G CA 1.205 45.426 45.100 -1.466 0.000 0.769 71 G HN 0.807 nan 8.290 nan 0.000 0.547 72 H N -0.259 118.582 119.070 -0.381 0.000 2.326 72 H HA -0.034 4.522 4.556 -0.001 0.000 0.301 72 H C 2.618 177.874 175.328 -0.121 0.000 1.081 72 H CA 1.136 57.151 56.048 -0.054 0.000 1.334 72 H CB 0.224 29.937 29.762 -0.083 0.000 1.385 72 H HN 0.172 nan 8.280 nan 0.000 0.504 73 V N 1.787 121.495 119.914 -0.343 0.000 2.261 73 V HA -0.285 3.834 4.120 -0.001 0.000 0.246 73 V C 2.139 177.986 176.094 -0.411 0.000 1.047 73 V CA 1.968 64.040 62.300 -0.379 0.000 1.015 73 V CB -0.541 31.093 31.823 -0.315 0.000 0.642 73 V HN 0.530 nan 8.190 nan 0.000 0.446 74 N N -0.165 118.171 118.700 -0.606 0.000 2.069 74 N HA -0.171 4.569 4.740 -0.001 0.000 0.191 74 N C 1.764 176.759 175.510 -0.859 0.000 1.031 74 N CA 1.792 54.245 53.050 -0.993 0.000 0.852 74 N CB -0.534 36.860 38.487 -1.822 0.000 1.018 74 N HN 0.637 nan 8.380 nan 0.000 0.423 75 H N -0.201 118.448 119.070 -0.702 0.000 2.395 75 H HA 0.163 4.718 4.556 -0.001 0.000 0.299 75 H C 2.122 176.931 175.328 -0.866 0.000 1.070 75 H CA 1.335 56.874 56.048 -0.848 0.000 1.356 75 H CB -0.030 29.017 29.762 -1.191 0.000 1.401 75 H HN 0.101 nan 8.280 nan 0.000 0.524 76 S N -0.261 115.266 115.700 -0.288 0.000 2.368 76 S HA -0.142 4.327 4.470 -0.001 0.000 0.225 76 S C 2.375 176.968 174.600 -0.011 0.000 1.030 76 S CA 1.202 59.431 58.200 0.048 0.000 0.999 76 S CB -0.268 62.958 63.200 0.044 0.000 0.844 76 S HN 0.153 nan 8.310 nan 0.000 0.459 77 V N 1.113 120.966 119.914 -0.102 0.000 2.358 77 V HA -0.116 4.003 4.120 -0.001 0.000 0.246 77 V C 1.892 178.019 176.094 0.054 0.000 1.047 77 V CA 1.549 63.836 62.300 -0.021 0.000 1.035 77 V CB -0.730 31.058 31.823 -0.058 0.000 0.658 77 V HN 0.450 nan 8.190 nan 0.000 0.452 78 F N 0.196 120.021 119.950 -0.209 0.000 2.120 78 F HA -0.222 4.304 4.527 -0.001 0.000 0.300 78 F C 2.064 177.918 175.800 0.090 0.000 1.095 78 F CA 1.494 59.426 58.000 -0.113 0.000 1.249 78 F CB -0.543 38.268 39.000 -0.314 0.000 0.995 78 F HN 0.206 nan 8.300 nan 0.000 0.480 79 W N 0.481 121.871 121.300 0.150 0.000 2.355 79 W HA -0.168 4.491 4.660 -0.001 0.000 0.309 79 W C 2.424 178.970 176.519 0.044 0.000 1.206 79 W CA 0.857 58.239 57.345 0.062 0.000 1.284 79 W CB -0.516 28.995 29.460 0.086 0.000 1.145 79 W HN -0.153 nan 8.180 nan 0.000 0.502 80 K N 0.172 120.728 120.400 0.260 0.000 2.288 80 K HA -0.079 4.240 4.320 -0.001 0.000 0.201 80 K C 1.325 177.982 176.600 0.094 0.000 1.048 80 K CA 0.825 57.205 56.287 0.154 0.000 0.956 80 K CB -0.300 32.269 32.500 0.115 0.000 0.746 80 K HN 0.060 nan 8.250 nan 0.000 0.461 81 N N 0.306 119.043 118.700 0.061 0.000 2.550 81 N HA 0.007 4.746 4.740 -0.001 0.000 0.186 81 N C 0.189 175.612 175.510 -0.145 0.000 1.110 81 N CA 0.810 53.841 53.050 -0.031 0.000 0.912 81 N CB 0.183 38.698 38.487 0.046 0.000 0.968 81 N HN 0.198 nan 8.380 nan 0.000 0.448 82 M N -0.562 119.007 119.600 -0.052 0.000 2.664 82 M HA 0.657 5.136 4.480 -0.001 0.000 0.314 82 M C -0.810 175.466 176.300 -0.041 0.000 1.200 82 M CA -0.829 54.389 55.300 -0.136 0.000 0.916 82 M CB 2.689 35.212 32.600 -0.129 0.000 1.717 82 M HN -0.144 nan 8.290 nan 0.000 0.470 83 A N 1.614 124.304 122.820 -0.217 0.000 2.605 83 A HA 0.805 5.125 4.320 -0.001 0.000 0.294 83 A C -2.959 174.471 177.584 -0.257 0.000 1.062 83 A CA -1.249 50.667 52.037 -0.202 0.000 0.682 83 A CB 1.218 20.176 19.000 -0.070 0.000 1.278 83 A HN 0.498 nan 8.150 nan 0.000 0.410 84 P HA 0.052 nan 4.420 nan 0.000 0.265 84 P C -0.472 176.780 177.300 -0.080 0.000 1.193 84 P CA 0.147 63.163 63.100 -0.140 0.000 0.765 84 P CB 0.443 32.087 31.700 -0.093 0.000 0.823 85 K N 2.145 122.521 120.400 -0.039 0.000 2.511 85 K HA 0.145 4.465 4.320 -0.001 0.000 0.280 85 K C 1.298 177.897 176.600 -0.002 0.000 1.008 85 K CA 1.148 57.414 56.287 -0.035 0.000 1.050 85 K CB -0.600 31.909 32.500 0.014 0.000 0.889 85 K HN 0.782 nan 8.250 nan 0.000 0.484 86 G N 2.020 110.813 108.800 -0.012 0.000 2.279 86 G HA2 -0.279 3.680 3.960 -0.001 0.000 0.223 86 G HA3 -0.279 3.680 3.960 -0.001 0.000 0.223 86 G C 1.036 175.934 174.900 -0.003 0.000 1.015 86 G CA 0.355 45.456 45.100 0.001 0.000 0.621 86 G HN 0.600 nan 8.290 nan 0.000 0.506 87 S N 0.414 116.106 115.700 -0.013 0.000 2.377 87 S HA 0.522 4.991 4.470 -0.001 0.000 0.223 87 S C 1.301 175.897 174.600 -0.005 0.000 1.030 87 S CA 1.460 59.656 58.200 -0.008 0.000 0.970 87 S CB 0.038 63.231 63.200 -0.012 0.000 0.830 87 S HN 1.650 nan 8.310 nan 0.000 0.473 88 A N 2.266 125.076 122.820 -0.017 0.000 2.337 88 A HA 0.704 5.024 4.320 -0.001 0.000 0.331 88 A C -2.644 174.953 177.584 0.022 0.000 1.137 88 A CA -1.892 50.145 52.037 -0.001 0.000 0.807 88 A CB 0.491 19.473 19.000 -0.031 0.000 1.250 88 A HN 0.139 nan 8.150 nan 0.000 0.468 89 P HA 0.297 nan 4.420 nan 0.000 0.276 89 P C -0.855 176.543 177.300 0.164 0.000 1.244 89 P CA -0.148 62.987 63.100 0.059 0.000 0.801 89 P CB 0.846 32.560 31.700 0.024 0.000 1.006 90 E N 1.736 121.986 120.200 0.083 0.000 2.242 90 E HA 0.338 4.687 4.350 -0.001 0.000 0.275 90 E C -0.034 176.426 176.600 -0.233 0.000 1.002 90 E CA -0.559 55.917 56.400 0.127 0.000 0.841 90 E CB 0.884 30.619 29.700 0.058 0.000 1.109 90 E HN 0.400 nan 8.360 nan 0.000 0.394 91 R N 0.238 120.320 120.500 -0.697 0.000 1.094 91 R HA -0.110 4.229 4.340 -0.001 0.000 0.425 91 R C -2.610 172.819 176.300 -1.453 0.000 1.354 91 R CA -0.292 54.904 56.100 -1.507 0.000 1.170 91 R CB -1.130 28.591 30.300 -0.965 0.000 3.409 91 R HN 0.338 nan 8.270 nan 0.000 0.505 92 P HA 0.063 nan 4.420 nan 0.000 0.268 92 P C -0.463 176.512 177.300 -0.543 0.000 1.205 92 P CA 0.207 62.722 63.100 -0.974 0.000 0.771 92 P CB 0.782 31.962 31.700 -0.868 0.000 0.858 93 T N 1.223 115.601 114.554 -0.293 0.000 2.930 93 T HA 0.329 4.679 4.350 -0.001 0.000 0.290 93 T C -0.255 174.385 174.700 -0.100 0.000 1.052 93 T CA -0.528 61.460 62.100 -0.187 0.000 1.017 93 T CB 0.971 69.760 68.868 -0.131 0.000 1.137 93 T HN 0.472 nan 8.240 nan 0.000 0.511 94 D N 0.741 121.097 120.400 -0.073 0.000 3.608 94 D HA -0.210 4.430 4.640 -0.001 0.000 0.152 94 D C 1.320 177.620 176.300 0.001 0.000 0.971 94 D CA 1.358 55.342 54.000 -0.026 0.000 1.072 94 D CB -0.641 40.158 40.800 -0.001 0.000 0.507 94 D HN 0.650 nan 8.370 nan 0.000 0.520 95 E N 0.321 120.557 120.200 0.061 0.000 2.058 95 E HA -0.118 4.231 4.350 -0.001 0.000 0.194 95 E C 1.978 178.665 176.600 0.146 0.000 0.997 95 E CA 1.093 57.581 56.400 0.146 0.000 0.801 95 E CB -0.315 29.520 29.700 0.225 0.000 0.746 95 E HN 0.383 nan 8.360 nan 0.000 0.450 96 L N 0.387 121.659 121.223 0.081 0.000 2.046 96 L HA -0.022 4.317 4.340 -0.001 0.000 0.208 96 L C 2.102 178.868 176.870 -0.174 0.000 1.077 96 L CA 2.359 57.106 54.840 -0.156 0.000 0.747 96 L CB -1.079 40.939 42.059 -0.069 0.000 0.896 96 L HN 0.190 nan 8.230 nan 0.000 0.432 97 G N -1.055 107.653 108.800 -0.153 0.000 2.440 97 G HA2 -0.274 3.686 3.960 -0.001 0.000 0.218 97 G HA3 -0.274 3.686 3.960 -0.001 0.000 0.218 97 G C 1.589 176.423 174.900 -0.110 0.000 1.154 97 G CA 0.909 45.893 45.100 -0.193 0.000 0.767 97 G HN 0.653 nan 8.290 nan 0.000 0.552 98 A N 1.074 123.855 122.820 -0.066 0.000 1.898 98 A HA 0.328 4.647 4.320 -0.001 0.000 0.216 98 A C 2.809 180.365 177.584 -0.047 0.000 1.181 98 A CA 2.135 54.146 52.037 -0.044 0.000 0.620 98 A CB -0.741 18.251 19.000 -0.015 0.000 0.819 98 A HN 0.783 nan 8.150 nan 0.000 0.442 99 A N -0.115 122.696 122.820 -0.015 0.000 1.933 99 A HA -0.061 4.258 4.320 -0.001 0.000 0.218 99 A C 2.103 179.755 177.584 0.114 0.000 1.175 99 A CA 1.472 53.532 52.037 0.038 0.000 0.628 99 A CB -0.557 18.481 19.000 0.063 0.000 0.814 99 A HN 0.499 nan 8.150 nan 0.000 0.444 100 I N -0.229 120.404 120.570 0.105 0.000 2.252 100 I HA -0.203 3.966 4.170 -0.001 0.000 0.245 100 I C 1.665 177.931 176.117 0.250 0.000 1.102 100 I CA 1.339 62.801 61.300 0.270 0.000 1.385 100 I CB -0.391 37.669 38.000 0.100 0.000 1.064 100 I HN 0.247 nan 8.210 nan 0.000 0.414 101 D N 0.450 120.893 120.400 0.072 0.000 2.178 101 D HA -0.210 4.430 4.640 -0.001 0.000 0.202 101 D C 1.969 178.255 176.300 -0.024 0.000 0.974 101 D CA 1.056 55.077 54.000 0.035 0.000 0.841 101 D CB -0.108 40.681 40.800 -0.019 0.000 0.953 101 D HN 0.444 nan 8.370 nan 0.000 0.478 102 E N -0.442 119.667 120.200 -0.151 0.000 2.047 102 E HA -0.136 4.214 4.350 -0.001 0.000 0.191 102 E C 1.274 177.624 176.600 -0.416 0.000 0.987 102 E CA 0.789 56.962 56.400 -0.378 0.000 0.799 102 E CB -0.001 29.284 29.700 -0.692 0.000 0.752 102 E HN 0.166 nan 8.360 nan 0.000 0.449 103 F N -1.357 118.594 119.950 0.002 0.000 2.776 103 F HA 0.190 4.717 4.527 -0.001 0.000 0.300 103 F C 0.902 176.405 175.800 -0.496 0.000 1.116 103 F CA 0.237 58.100 58.000 -0.228 0.000 1.375 103 F CB 0.365 39.192 39.000 -0.288 0.000 1.109 103 F HN 0.027 nan 8.300 nan 0.000 0.585 104 F N -1.654 118.382 119.950 0.143 0.000 2.831 104 F HA 0.450 4.977 4.527 -0.001 0.000 0.334 104 F C 1.830 177.654 175.800 0.040 0.000 1.071 104 F CA 0.360 58.418 58.000 0.097 0.000 1.172 104 F CB 0.585 39.645 39.000 0.100 0.000 1.054 104 F HN -0.025 nan 8.300 nan 0.000 0.572 105 G N 0.644 109.537 108.800 0.155 0.000 2.527 105 G HA2 -0.214 3.745 3.960 -0.001 0.000 0.218 105 G HA3 -0.214 3.745 3.960 -0.001 0.000 0.218 105 G C 0.298 175.239 174.900 0.068 0.000 1.177 105 G CA 0.192 45.338 45.100 0.078 0.000 0.695 105 G HN 0.813 nan 8.290 nan 0.000 0.517 106 S N -1.458 114.301 115.700 0.098 0.000 2.636 106 S HA 0.624 5.093 4.470 -0.001 0.000 0.268 106 S C 0.264 174.905 174.600 0.067 0.000 1.159 106 S CA 0.366 58.603 58.200 0.062 0.000 0.815 106 S CB 0.983 64.197 63.200 0.023 0.000 1.130 106 S HN 1.313 nan 8.310 nan 0.000 0.471 107 F N 1.704 121.575 119.950 -0.131 0.000 2.146 107 F HA 0.069 4.595 4.527 -0.001 0.000 0.298 107 F C 1.549 177.209 175.800 -0.233 0.000 1.096 107 F CA 1.928 59.793 58.000 -0.225 0.000 1.275 107 F CB -0.656 38.169 39.000 -0.292 0.000 1.008 107 F HN 0.652 nan 8.300 nan 0.000 0.480 108 D N 0.117 120.328 120.400 -0.315 0.000 2.144 108 D HA -0.164 4.476 4.640 -0.001 0.000 0.199 108 D C 1.906 178.024 176.300 -0.303 0.000 0.984 108 D CA 1.143 54.905 54.000 -0.396 0.000 0.834 108 D CB -0.469 40.211 40.800 -0.199 0.000 0.955 108 D HN 0.253 nan 8.370 nan 0.000 0.465 109 N N 0.004 118.611 118.700 -0.155 0.000 2.142 109 N HA -0.104 4.635 4.740 -0.001 0.000 0.186 109 N C 1.654 177.126 175.510 -0.065 0.000 1.023 109 N CA 0.514 53.535 53.050 -0.048 0.000 0.852 109 N CB -0.296 38.229 38.487 0.063 0.000 0.998 109 N HN 0.150 nan 8.380 nan 0.000 0.424 110 M N 1.221 120.700 119.600 -0.201 0.000 2.099 110 M HA -0.114 4.365 4.480 -0.001 0.000 0.262 110 M C 1.873 177.982 176.300 -0.318 0.000 1.067 110 M CA 1.546 56.551 55.300 -0.492 0.000 1.124 110 M CB -0.453 31.680 32.600 -0.779 0.000 1.353 110 M HN 0.034 nan 8.290 nan 0.000 0.410 111 K N -0.058 120.038 120.400 -0.507 0.000 2.057 111 K HA -0.115 4.204 4.320 -0.001 0.000 0.207 111 K C 1.837 178.347 176.600 -0.150 0.000 1.049 111 K CA 1.620 57.569 56.287 -0.564 0.000 0.931 111 K CB -0.173 31.574 32.500 -1.256 0.000 0.714 111 K HN 0.374 nan 8.250 nan 0.000 0.440 112 A N 0.835 123.561 122.820 -0.157 0.000 1.898 112 A HA -0.200 4.120 4.320 -0.001 0.000 0.216 112 A C 2.097 179.721 177.584 0.066 0.000 1.181 112 A CA 1.543 53.560 52.037 -0.033 0.000 0.620 112 A CB -0.579 18.388 19.000 -0.055 0.000 0.819 112 A HN 0.557 nan 8.150 nan 0.000 0.442 113 Q N -1.763 118.089 119.800 0.087 0.000 2.079 113 Q HA -0.164 4.176 4.340 -0.001 0.000 0.200 113 Q C 1.836 177.940 176.000 0.173 0.000 0.974 113 Q CA 1.687 57.573 55.803 0.139 0.000 0.840 113 Q CB -0.250 28.616 28.738 0.214 0.000 0.898 113 Q HN 0.639 nan 8.270 nan 0.000 0.430 114 F N 0.590 120.589 119.950 0.081 0.000 2.134 114 F HA -0.178 4.349 4.527 -0.001 0.000 0.299 114 F C 2.127 178.008 175.800 0.136 0.000 1.097 114 F CA 1.845 59.927 58.000 0.136 0.000 1.264 114 F CB -0.314 38.849 39.000 0.272 0.000 1.001 114 F HN 0.032 nan 8.300 nan 0.000 0.479 115 T N 0.264 115.065 114.554 0.412 0.000 2.777 115 T HA -0.146 4.204 4.350 -0.001 0.000 0.266 115 T C 2.204 176.945 174.700 0.069 0.000 1.040 115 T CA 1.288 63.552 62.100 0.275 0.000 1.141 115 T CB -0.745 68.304 68.868 0.301 0.000 0.868 115 T HN 0.347 nan 8.240 nan 0.000 0.444 116 A N 1.415 124.269 122.820 0.057 0.000 1.933 116 A HA 0.151 4.470 4.320 -0.001 0.000 0.218 116 A C 2.618 180.183 177.584 -0.030 0.000 1.175 116 A CA 1.807 53.852 52.037 0.013 0.000 0.628 116 A CB -1.030 17.987 19.000 0.028 0.000 0.814 116 A HN 0.504 nan 8.150 nan 0.000 0.444 117 A N -0.294 122.487 122.820 -0.065 0.000 1.930 117 A HA 0.211 4.530 4.320 -0.001 0.000 0.217 117 A C 2.457 179.931 177.584 -0.184 0.000 1.175 117 A CA 1.925 53.889 52.037 -0.122 0.000 0.627 117 A CB -0.845 18.044 19.000 -0.185 0.000 0.815 117 A HN 0.969 nan 8.150 nan 0.000 0.443 118 A N -0.295 122.373 122.820 -0.254 0.000 1.872 118 A HA -0.055 4.265 4.320 -0.001 0.000 0.214 118 A C 2.395 179.873 177.584 -0.176 0.000 1.187 118 A CA 2.314 54.185 52.037 -0.277 0.000 0.614 118 A CB -1.223 17.573 19.000 -0.339 0.000 0.826 118 A HN 0.737 nan 8.150 nan 0.000 0.442 119 T N -3.468 111.011 114.554 -0.125 0.000 3.067 119 T HA 0.176 4.525 4.350 -0.001 0.000 0.261 119 T C 1.528 176.186 174.700 -0.069 0.000 1.110 119 T CA 1.168 63.209 62.100 -0.098 0.000 1.113 119 T CB -0.123 68.702 68.868 -0.073 0.000 0.917 119 T HN 0.365 nan 8.240 nan 0.000 0.499 120 G N 1.030 109.795 108.800 -0.058 0.000 3.042 120 G HA2 0.320 4.279 3.960 -0.001 0.000 0.212 120 G HA3 0.320 4.279 3.960 -0.001 0.000 0.212 120 G C 0.477 175.351 174.900 -0.043 0.000 1.166 120 G CA -0.581 44.495 45.100 -0.040 0.000 0.767 120 G HN 0.566 nan 8.290 nan 0.000 0.546 121 I N 1.129 121.667 120.570 -0.053 0.000 2.741 121 I HA -0.034 4.136 4.170 -0.001 0.000 0.288 121 I C 0.243 176.300 176.117 -0.101 0.000 1.192 121 I CA 0.489 61.755 61.300 -0.057 0.000 1.426 121 I CB 0.713 38.681 38.000 -0.053 0.000 1.367 121 I HN 0.122 nan 8.210 nan 0.000 0.563 122 Q N 5.927 125.635 119.800 -0.153 0.000 2.810 122 Q HA 0.492 4.831 4.340 -0.001 0.000 0.236 122 Q C 0.401 176.260 176.000 -0.235 0.000 1.278 122 Q CA -0.300 55.398 55.803 -0.176 0.000 1.065 122 Q CB 0.987 29.618 28.738 -0.177 0.000 1.364 122 Q HN 0.970 nan 8.270 nan 0.000 0.570 123 G N 0.217 108.890 108.800 -0.212 0.000 2.280 123 G HA2 -0.129 3.830 3.960 -0.001 0.000 0.277 123 G HA3 -0.129 3.830 3.960 -0.001 0.000 0.277 123 G C -0.830 173.872 174.900 -0.331 0.000 1.288 123 G CA -1.045 43.896 45.100 -0.265 0.000 1.075 123 G HN 0.304 nan 8.290 nan 0.000 0.480 124 S N -0.209 115.184 115.700 -0.512 0.000 2.601 124 S HA 0.782 5.251 4.470 -0.001 0.000 0.271 124 S C 0.713 175.011 174.600 -0.502 0.000 1.305 124 S CA 0.802 58.479 58.200 -0.872 0.000 1.022 124 S CB 1.094 63.170 63.200 -1.874 0.000 0.940 124 S HN 2.123 nan 8.310 nan 0.000 0.525 125 G N 0.325 108.913 108.800 -0.352 0.000 2.321 125 G HA2 0.480 4.440 3.960 -0.001 0.000 0.296 125 G HA3 0.480 4.440 3.960 -0.001 0.000 0.296 125 G C -2.598 172.333 174.900 0.051 0.000 1.287 125 G CA -0.899 44.281 45.100 0.133 0.000 0.846 125 G HN 0.556 nan 8.290 nan 0.000 0.508 126 W N -0.448 120.885 121.300 0.055 0.000 3.033 126 W HA 0.748 5.408 4.660 -0.001 0.000 0.336 126 W C 0.042 176.320 176.519 -0.402 0.000 1.173 126 W CA -0.453 56.783 57.345 -0.183 0.000 1.185 126 W CB 2.454 31.779 29.460 -0.225 0.000 1.425 126 W HN 0.909 nan 8.180 nan 0.000 0.536 127 A N 1.806 124.441 122.820 -0.309 0.000 2.288 127 A HA 0.735 5.054 4.320 -0.001 0.000 0.320 127 A C -0.698 176.551 177.584 -0.560 0.000 1.217 127 A CA -0.486 51.158 52.037 -0.655 0.000 0.840 127 A CB 1.322 19.647 19.000 -1.125 0.000 1.179 127 A HN 0.407 nan 8.150 nan 0.000 0.504 128 S N 1.730 117.130 115.700 -0.500 0.000 2.547 128 S HA 0.580 5.050 4.470 -0.001 0.000 0.281 128 S C -1.461 173.223 174.600 0.140 0.000 1.118 128 S CA -0.466 57.611 58.200 -0.205 0.000 0.947 128 S CB 0.982 63.723 63.200 -0.764 0.000 1.053 128 S HN 0.921 nan 8.310 nan 0.000 0.482 129 L N 6.884 128.335 121.223 0.379 0.000 2.262 129 L HA 0.716 5.055 4.340 -0.001 0.000 0.288 129 L C -0.484 176.563 176.870 0.295 0.000 1.035 129 L CA -0.273 54.798 54.840 0.385 0.000 0.820 129 L CB 0.956 43.242 42.059 0.379 0.000 1.204 129 L HN 0.555 nan 8.230 nan 0.000 0.424 130 V N 2.135 122.215 119.914 0.276 0.000 3.046 130 V HA 0.591 4.711 4.120 -0.001 0.000 0.316 130 V C -0.920 175.361 176.094 0.312 0.000 1.104 130 V CA -0.946 61.519 62.300 0.274 0.000 1.006 130 V CB 1.877 33.835 31.823 0.225 0.000 1.058 130 V HN 0.876 nan 8.190 nan 0.000 0.440 131 W N 2.923 124.307 121.300 0.139 0.000 2.335 131 W HA 0.471 5.130 4.660 -0.001 0.000 0.307 131 W C -1.076 175.477 176.519 0.056 0.000 1.117 131 W CA -0.207 57.208 57.345 0.118 0.000 1.228 131 W CB 1.673 31.231 29.460 0.162 0.000 1.240 131 W HN 0.887 nan 8.180 nan 0.000 0.468 132 D N 8.009 127.971 120.400 -0.728 0.000 2.380 132 D HA 0.232 4.871 4.640 -0.001 0.000 0.230 132 D C -1.776 173.995 176.300 -0.882 0.000 1.154 132 D CA -2.451 51.184 54.000 -0.608 0.000 0.859 132 D CB 1.868 42.380 40.800 -0.480 0.000 1.045 132 D HN 0.079 nan 8.370 nan 0.000 0.495 133 P HA -0.097 nan 4.420 nan 0.000 0.218 133 P C 1.333 178.547 177.300 -0.145 0.000 1.149 133 P CA 0.236 63.236 63.100 -0.166 0.000 0.817 133 P CB 0.315 32.034 31.700 0.032 0.000 0.785 134 L N -0.478 120.644 121.223 -0.168 0.000 2.068 134 L HA 0.163 4.502 4.340 -0.001 0.000 0.204 134 L C 2.087 178.870 176.870 -0.146 0.000 1.076 134 L CA 2.131 56.900 54.840 -0.117 0.000 0.753 134 L CB -1.528 40.475 42.059 -0.094 0.000 0.910 134 L HN -0.061 nan 8.230 nan 0.000 0.439 135 G N -1.732 106.928 108.800 -0.233 0.000 2.939 135 G HA2 -0.040 3.920 3.960 -0.001 0.000 0.210 135 G HA3 -0.040 3.920 3.960 -0.001 0.000 0.210 135 G C 0.179 174.902 174.900 -0.295 0.000 1.160 135 G CA -0.156 44.807 45.100 -0.228 0.000 0.770 135 G HN 0.255 nan 8.290 nan 0.000 0.543 136 K N 0.045 120.173 120.400 -0.452 0.000 3.419 136 K HA -0.190 4.129 4.320 -0.001 0.000 0.272 136 K C 0.333 176.505 176.600 -0.714 0.000 0.973 136 K CA 1.197 57.181 56.287 -0.504 0.000 0.749 136 K CB -1.823 30.689 32.500 0.020 0.000 1.403 136 K HN 0.889 nan 8.250 nan 0.000 0.456 137 R N -1.447 118.273 120.500 -1.301 0.000 2.752 137 R HA 0.656 4.995 4.340 -0.001 0.000 0.271 137 R C -0.586 175.062 176.300 -1.087 0.000 1.026 137 R CA -1.170 54.033 56.100 -1.495 0.000 0.901 137 R CB 1.183 30.753 30.300 -1.217 0.000 1.243 137 R HN 0.022 nan 8.270 nan 0.000 0.463 138 I N 1.397 121.428 120.570 -0.898 0.000 2.336 138 I HA 0.349 4.518 4.170 -0.001 0.000 0.292 138 I C -0.549 175.515 176.117 -0.088 0.000 0.991 138 I CA -0.659 60.585 61.300 -0.093 0.000 1.227 138 I CB 1.631 39.840 38.000 0.350 0.000 1.366 138 I HN 0.619 nan 8.210 nan 0.000 0.466 139 N N 2.694 121.432 118.700 0.062 0.000 2.453 139 N HA 0.579 5.318 4.740 -0.001 0.000 0.290 139 N C -0.979 174.720 175.510 0.315 0.000 1.250 139 N CA -0.795 52.322 53.050 0.113 0.000 0.815 139 N CB 2.161 40.641 38.487 -0.012 0.000 1.381 139 N HN 0.552 nan 8.380 nan 0.000 0.510 140 T N -0.726 114.018 114.554 0.316 0.000 2.823 140 T HA 0.642 4.992 4.350 -0.001 0.000 0.279 140 T C -0.581 174.189 174.700 0.117 0.000 0.998 140 T CA -0.689 61.569 62.100 0.263 0.000 0.994 140 T CB 0.506 69.552 68.868 0.296 0.000 0.960 140 T HN 0.192 nan 8.240 nan 0.000 0.448 141 L N 1.914 123.158 121.223 0.036 0.000 2.354 141 L HA 0.552 4.892 4.340 -0.001 0.000 0.264 141 L C -0.153 176.657 176.870 -0.099 0.000 1.008 141 L CA -0.976 53.883 54.840 0.031 0.000 0.819 141 L CB 2.592 44.771 42.059 0.200 0.000 1.339 141 L HN 0.686 nan 8.230 nan 0.000 0.420 142 Q N 2.182 121.980 119.800 -0.003 0.000 2.462 142 Q HA 0.390 4.730 4.340 -0.001 0.000 0.247 142 Q C -1.422 174.665 176.000 0.146 0.000 1.044 142 Q CA -0.711 55.093 55.803 0.001 0.000 0.803 142 Q CB 0.762 29.533 28.738 0.055 0.000 1.190 142 Q HN 0.320 nan 8.270 nan 0.000 0.507 143 F N 2.418 122.381 119.950 0.021 0.000 2.418 143 F HA 0.239 4.765 4.527 -0.001 0.000 0.341 143 F C -0.046 175.891 175.800 0.229 0.000 1.120 143 F CA -0.614 57.406 58.000 0.034 0.000 1.232 143 F CB 0.207 39.287 39.000 0.133 0.000 1.175 143 F HN 0.384 nan 8.300 nan 0.000 0.569 144 Y N 1.824 122.294 120.300 0.284 0.000 2.341 144 Y HA 0.305 4.854 4.550 -0.001 0.000 0.337 144 Y C 0.825 176.853 175.900 0.213 0.000 1.014 144 Y CA -1.409 56.783 58.100 0.154 0.000 1.111 144 Y CB 0.444 38.947 38.460 0.071 0.000 1.194 144 Y HN 0.634 nan 8.280 nan 0.000 0.462 145 D N 0.439 121.024 120.400 0.307 0.000 4.134 145 D HA -0.330 4.309 4.640 -0.001 0.000 0.141 145 D C 0.814 177.526 176.300 0.688 0.000 0.779 145 D CA 2.312 56.532 54.000 0.367 0.000 1.126 145 D CB -0.622 40.398 40.800 0.367 0.000 0.523 145 D HN 0.920 nan 8.370 nan 0.000 0.513 146 H N -0.605 118.819 119.070 0.590 0.000 3.067 146 H HA 0.170 4.725 4.556 -0.001 0.000 0.241 146 H C 1.230 176.529 175.328 -0.047 0.000 0.961 146 H CA 0.522 56.709 56.048 0.231 0.000 1.123 146 H CB 0.668 30.343 29.762 -0.145 0.000 1.448 146 H HN 0.224 nan 8.280 nan 0.000 0.457 147 Q N 0.856 120.742 119.800 0.143 0.000 2.159 147 Q HA 0.186 4.525 4.340 -0.001 0.000 0.217 147 Q C -0.714 175.239 176.000 -0.080 0.000 0.818 147 Q CA -0.121 55.657 55.803 -0.040 0.000 1.008 147 Q CB 0.445 29.212 28.738 0.048 0.000 1.148 147 Q HN 0.237 nan 8.270 nan 0.000 0.491 148 N N 1.762 120.445 118.700 -0.029 0.000 2.335 148 N HA 0.246 4.985 4.740 -0.001 0.000 0.304 148 N C -0.380 174.980 175.510 -0.250 0.000 1.135 148 N CA -0.403 52.607 53.050 -0.067 0.000 0.817 148 N CB 1.013 39.563 38.487 0.104 0.000 1.294 148 N HN 0.232 nan 8.380 nan 0.000 0.497 149 N N -0.021 118.494 118.700 -0.309 0.000 2.814 149 N HA -0.170 4.570 4.740 -0.001 0.000 0.247 149 N C -1.448 173.928 175.510 -0.222 0.000 1.089 149 N CA 0.200 53.010 53.050 -0.400 0.000 0.682 149 N CB -0.989 36.911 38.487 -0.977 0.000 0.970 149 N HN 0.587 nan 8.380 nan 0.000 0.554 150 L N -2.535 118.558 121.223 -0.218 0.000 2.505 150 L HA 0.827 5.166 4.340 -0.001 0.000 0.259 150 L C -2.810 173.976 176.870 -0.140 0.000 0.952 150 L CA -1.446 53.289 54.840 -0.176 0.000 0.840 150 L CB 1.516 43.323 42.059 -0.421 0.000 1.358 150 L HN -0.249 nan 8.230 nan 0.000 0.409 151 P HA 0.502 nan 4.420 nan 0.000 0.278 151 P C -0.553 176.704 177.300 -0.073 0.000 1.238 151 P CA -0.269 62.789 63.100 -0.069 0.000 0.794 151 P CB 1.295 32.964 31.700 -0.052 0.000 0.955 152 A N 1.555 124.337 122.820 -0.063 0.000 2.445 152 A HA 0.470 4.790 4.320 -0.001 0.000 0.242 152 A C 1.410 178.973 177.584 -0.035 0.000 1.075 152 A CA 0.591 52.596 52.037 -0.054 0.000 0.777 152 A CB -0.944 18.031 19.000 -0.041 0.000 1.013 152 A HN 0.911 nan 8.150 nan 0.000 0.493 153 G N 0.954 109.741 108.800 -0.022 0.000 2.195 153 G HA2 -0.217 3.742 3.960 -0.001 0.000 0.246 153 G HA3 -0.217 3.742 3.960 -0.001 0.000 0.246 153 G C 0.514 175.430 174.900 0.026 0.000 0.984 153 G CA 0.339 45.442 45.100 0.005 0.000 0.633 153 G HN 1.257 nan 8.290 nan 0.000 0.525 154 S N 0.623 116.331 115.700 0.013 0.000 2.525 154 S HA 0.468 4.937 4.470 -0.001 0.000 0.285 154 S C 0.539 175.200 174.600 0.103 0.000 1.283 154 S CA 0.219 58.452 58.200 0.055 0.000 1.072 154 S CB 0.713 63.948 63.200 0.058 0.000 0.867 154 S HN 0.397 nan 8.310 nan 0.000 0.492 155 I N 6.141 126.818 120.570 0.179 0.000 2.328 155 I HA 0.280 4.450 4.170 -0.001 0.000 0.287 155 I C -2.060 174.189 176.117 0.220 0.000 1.012 155 I CA -2.538 58.880 61.300 0.198 0.000 1.195 155 I CB 1.426 39.584 38.000 0.262 0.000 1.350 155 I HN 0.333 nan 8.210 nan 0.000 0.464 156 P HA 0.108 nan 4.420 nan 0.000 0.271 156 P C -0.013 177.391 177.300 0.173 0.000 1.216 156 P CA 0.057 63.256 63.100 0.166 0.000 0.771 156 P CB 1.715 33.474 31.700 0.098 0.000 0.864 157 L N 1.800 123.146 121.223 0.206 0.000 2.600 157 L HA 0.318 4.658 4.340 -0.001 0.000 0.213 157 L C 0.620 177.595 176.870 0.175 0.000 1.045 157 L CA 0.259 55.226 54.840 0.212 0.000 0.863 157 L CB 0.098 42.323 42.059 0.277 0.000 1.189 157 L HN 0.258 nan 8.230 nan 0.000 0.484 158 L N 0.474 121.815 121.223 0.197 0.000 2.470 158 L HA 0.466 4.806 4.340 -0.001 0.000 0.268 158 L C -1.465 175.584 176.870 0.297 0.000 0.964 158 L CA -0.017 54.937 54.840 0.190 0.000 0.839 158 L CB 1.946 44.067 42.059 0.104 0.000 1.276 158 L HN 0.038 nan 8.230 nan 0.000 0.403 159 Q N 3.995 124.002 119.800 0.344 0.000 2.397 159 Q HA 0.659 4.998 4.340 -0.001 0.000 0.275 159 Q C -1.759 174.508 176.000 0.445 0.000 1.090 159 Q CA -0.995 55.025 55.803 0.362 0.000 0.809 159 Q CB 3.269 32.124 28.738 0.194 0.000 1.362 159 Q HN 0.594 nan 8.270 nan 0.000 0.431 160 L N 2.013 123.316 121.223 0.134 0.000 2.372 160 L HA 0.390 4.730 4.340 -0.001 0.000 0.274 160 L C -1.178 175.352 176.870 -0.567 0.000 0.988 160 L CA -0.421 54.161 54.840 -0.430 0.000 0.833 160 L CB 1.525 42.992 42.059 -0.988 0.000 1.236 160 L HN 0.473 nan 8.230 nan 0.000 0.410 161 D N 5.160 124.879 120.400 -1.135 0.000 2.358 161 D HA 0.142 4.781 4.640 -0.001 0.000 0.258 161 D C 0.406 176.270 176.300 -0.726 0.000 1.223 161 D CA 0.054 53.033 54.000 -1.703 0.000 0.886 161 D CB 0.856 40.468 40.800 -1.979 0.000 1.120 161 D HN 0.482 nan 8.370 nan 0.000 0.482 162 M N 2.947 122.189 119.600 -0.596 0.000 2.404 162 M HA 0.128 4.607 4.480 -0.001 0.000 0.271 162 M C -0.562 175.721 176.300 -0.028 0.000 1.128 162 M CA -0.478 54.734 55.300 -0.147 0.000 0.982 162 M CB -0.638 31.861 32.600 -0.169 0.000 1.445 162 M HN 0.332 nan 8.290 nan 0.000 0.495 163 W N 1.690 122.658 121.300 -0.553 0.000 2.170 163 W HA 0.104 4.764 4.660 -0.001 0.000 0.336 163 W C 1.490 177.585 176.519 -0.707 0.000 1.283 163 W CA 0.000 56.984 57.345 -0.603 0.000 1.224 163 W CB 0.352 29.261 29.460 -0.918 0.000 1.132 163 W HN 0.302 nan 8.180 nan 0.000 0.571 164 E N 0.484 120.391 120.200 -0.488 0.000 2.160 164 E HA -0.285 4.065 4.350 -0.001 0.000 0.195 164 E C 1.910 178.054 176.600 -0.761 0.000 0.991 164 E CA 1.624 57.518 56.400 -0.844 0.000 0.810 164 E CB -0.264 29.139 29.700 -0.495 0.000 0.742 164 E HN 0.635 nan 8.360 nan 0.000 0.466 165 H N -0.689 118.155 119.070 -0.377 0.000 2.521 165 H HA 0.150 4.706 4.556 -0.001 0.000 0.286 165 H C 1.766 176.813 175.328 -0.468 0.000 1.034 165 H CA 0.772 56.602 56.048 -0.364 0.000 1.278 165 H CB 0.037 29.538 29.762 -0.435 0.000 1.386 165 H HN 0.121 nan 8.280 nan 0.000 0.567 166 A N 0.969 123.464 122.820 -0.543 0.000 2.067 166 A HA 0.056 4.375 4.320 -0.001 0.000 0.217 166 A C 1.536 178.969 177.584 -0.251 0.000 1.156 166 A CA 0.841 52.650 52.037 -0.380 0.000 0.683 166 A CB -0.515 18.305 19.000 -0.301 0.000 0.808 166 A HN 0.612 nan 8.150 nan 0.000 0.455 167 F N -6.625 113.101 119.950 -0.373 0.000 2.938 167 F HA 0.353 4.880 4.527 -0.001 0.000 0.370 167 F C 1.392 177.162 175.800 -0.051 0.000 0.981 167 F CA -0.690 57.097 58.000 -0.356 0.000 1.108 167 F CB -0.166 38.230 39.000 -1.006 0.000 1.086 167 F HN -0.026 nan 8.300 nan 0.000 0.569 168 Y N 2.064 122.093 120.300 -0.452 0.000 2.114 168 Y HA -0.205 4.345 4.550 -0.001 0.000 0.282 168 Y C 2.188 178.075 175.900 -0.022 0.000 1.165 168 Y CA 2.467 60.456 58.100 -0.186 0.000 1.148 168 Y CB -0.326 37.960 38.460 -0.290 0.000 0.972 168 Y HN 0.155 nan 8.280 nan 0.000 0.504 169 L N -0.466 120.813 121.223 0.095 0.000 2.187 169 L HA -0.261 4.078 4.340 -0.001 0.000 0.213 169 L C 2.403 179.264 176.870 -0.015 0.000 1.100 169 L CA 1.865 56.742 54.840 0.062 0.000 0.765 169 L CB -0.346 41.757 42.059 0.074 0.000 0.904 169 L HN 0.368 nan 8.230 nan 0.000 0.437 170 Q N -1.596 118.179 119.800 -0.041 0.000 2.462 170 Q HA -0.042 4.297 4.340 -0.001 0.000 0.224 170 Q C 1.496 177.275 176.000 -0.369 0.000 0.911 170 Q CA 0.338 56.014 55.803 -0.212 0.000 0.925 170 Q CB 0.333 28.914 28.738 -0.262 0.000 1.063 170 Q HN 0.427 nan 8.270 nan 0.000 0.572 171 Y N 0.382 120.704 120.300 0.035 0.000 2.458 171 Y HA 0.238 4.787 4.550 -0.001 0.000 0.256 171 Y C 0.477 176.324 175.900 -0.089 0.000 1.159 171 Y CA -0.150 57.967 58.100 0.029 0.000 1.261 171 Y CB 0.669 39.196 38.460 0.111 0.000 1.119 171 Y HN -0.009 nan 8.280 nan 0.000 0.524 172 K N 0.325 120.600 120.400 -0.207 0.000 1.844 172 K HA -0.320 3.999 4.320 -0.001 0.000 0.160 172 K C 1.001 177.245 176.600 -0.594 0.000 1.448 172 K CA 1.817 57.659 56.287 -0.742 0.000 0.446 172 K CB -1.433 30.842 32.500 -0.375 0.000 0.635 172 K HN 0.416 nan 8.250 nan 0.000 0.848 173 N N 0.948 119.482 118.700 -0.276 0.000 2.494 173 N HA -0.034 4.706 4.740 -0.001 0.000 0.182 173 N C 0.107 175.668 175.510 0.085 0.000 1.076 173 N CA 1.007 54.099 53.050 0.070 0.000 0.908 173 N CB 0.054 38.609 38.487 0.113 0.000 0.967 173 N HN 0.180 nan 8.380 nan 0.000 0.449 174 V N 3.028 122.970 119.914 0.046 0.000 2.055 174 V HA 0.027 4.146 4.120 -0.001 0.000 0.248 174 V C 1.679 177.737 176.094 -0.060 0.000 1.476 174 V CA -0.317 61.999 62.300 0.028 0.000 1.417 174 V CB -0.571 31.293 31.823 0.069 0.000 1.465 174 V HN 0.380 nan 8.190 nan 0.000 0.502 175 K N 1.851 122.132 120.400 -0.198 0.000 2.209 175 K HA -0.094 4.225 4.320 -0.001 0.000 0.204 175 K C 1.993 178.422 176.600 -0.285 0.000 1.048 175 K CA 1.555 57.543 56.287 -0.497 0.000 0.940 175 K CB -0.285 31.909 32.500 -0.510 0.000 0.729 175 K HN 0.514 nan 8.250 nan 0.000 0.451 176 G N 1.840 110.551 108.800 -0.148 0.000 2.418 176 G HA2 -0.245 3.714 3.960 -0.001 0.000 0.217 176 G HA3 -0.245 3.714 3.960 -0.001 0.000 0.217 176 G C 0.899 175.749 174.900 -0.084 0.000 1.158 176 G CA 1.038 46.085 45.100 -0.089 0.000 0.771 176 G HN 0.271 nan 8.290 nan 0.000 0.545 177 D N -0.815 119.542 120.400 -0.072 0.000 2.178 177 D HA -0.087 4.553 4.640 -0.001 0.000 0.202 177 D C 1.894 177.982 176.300 -0.355 0.000 0.974 177 D CA 0.557 54.525 54.000 -0.054 0.000 0.841 177 D CB -0.290 40.601 40.800 0.151 0.000 0.953 177 D HN 0.382 nan 8.370 nan 0.000 0.478 178 Y N 1.632 121.455 120.300 -0.795 0.000 2.145 178 Y HA -0.197 4.352 4.550 -0.001 0.000 0.286 178 Y C 2.059 177.702 175.900 -0.429 0.000 1.145 178 Y CA 1.025 58.490 58.100 -1.058 0.000 1.148 178 Y CB -0.544 37.398 38.460 -0.864 0.000 0.981 178 Y HN -0.181 nan 8.280 nan 0.000 0.507 179 V N 1.272 120.868 119.914 -0.530 0.000 2.343 179 V HA -0.293 3.827 4.120 -0.001 0.000 0.247 179 V C 2.503 178.549 176.094 -0.081 0.000 1.051 179 V CA 2.320 64.361 62.300 -0.431 0.000 1.036 179 V CB -0.779 30.913 31.823 -0.218 0.000 0.654 179 V HN 0.357 nan 8.190 nan 0.000 0.451 180 K N 0.080 120.505 120.400 0.042 0.000 2.057 180 K HA -0.172 4.148 4.320 -0.001 0.000 0.207 180 K C 2.337 179.052 176.600 0.192 0.000 1.049 180 K CA 1.835 58.252 56.287 0.216 0.000 0.931 180 K CB -0.159 32.422 32.500 0.136 0.000 0.714 180 K HN 0.448 nan 8.250 nan 0.000 0.440 181 S N 0.103 115.869 115.700 0.109 0.000 2.387 181 S HA -0.140 4.330 4.470 -0.001 0.000 0.226 181 S C 1.195 175.852 174.600 0.095 0.000 1.026 181 S CA 1.038 59.373 58.200 0.225 0.000 0.972 181 S CB -0.349 63.087 63.200 0.394 0.000 0.814 181 S HN 0.546 nan 8.310 nan 0.000 0.477 182 W N 1.367 122.533 121.300 -0.223 0.000 2.342 182 W HA -0.136 4.524 4.660 -0.001 0.000 0.297 182 W C 1.328 177.653 176.519 -0.325 0.000 1.213 182 W CA 0.983 58.128 57.345 -0.334 0.000 1.251 182 W CB -0.597 28.496 29.460 -0.612 0.000 1.136 182 W HN 0.335 nan 8.180 nan 0.000 0.526 183 W N 0.633 121.816 121.300 -0.195 0.000 2.387 183 W HA -0.203 4.456 4.660 -0.001 0.000 0.272 183 W C 1.932 178.199 176.519 -0.420 0.000 1.224 183 W CA 1.418 58.549 57.345 -0.357 0.000 1.210 183 W CB -0.782 28.627 29.460 -0.086 0.000 1.125 183 W HN -0.078 nan 8.180 nan 0.000 0.572 184 N N -0.430 118.107 118.700 -0.272 0.000 2.331 184 N HA -0.114 4.625 4.740 -0.001 0.000 0.180 184 N C 1.433 176.645 175.510 -0.495 0.000 1.019 184 N CA 1.578 54.349 53.050 -0.466 0.000 0.881 184 N CB -0.204 37.651 38.487 -1.053 0.000 0.972 184 N HN 0.065 nan 8.380 nan 0.000 0.435 185 V N -2.564 117.021 119.914 -0.548 0.000 3.376 185 V HA 0.314 4.434 4.120 -0.001 0.000 0.313 185 V C 0.329 176.071 176.094 -0.587 0.000 1.393 185 V CA -0.409 61.612 62.300 -0.465 0.000 1.125 185 V CB -0.462 31.166 31.823 -0.325 0.000 1.037 185 V HN -0.186 nan 8.190 nan 0.000 0.440 186 V N 2.669 122.112 119.914 -0.785 0.000 2.521 186 V HA 0.095 4.214 4.120 -0.001 0.000 0.286 186 V C 0.741 176.377 176.094 -0.764 0.000 1.034 186 V CA 0.270 61.978 62.300 -0.987 0.000 1.045 186 V CB 0.571 31.559 31.823 -1.392 0.000 0.974 186 V HN 0.738 nan 8.190 nan 0.000 0.480 187 N N 3.827 122.186 118.700 -0.568 0.000 2.602 187 N HA 0.111 4.851 4.740 -0.001 0.000 0.238 187 N C 0.533 175.871 175.510 -0.286 0.000 1.084 187 N CA -0.484 52.379 53.050 -0.311 0.000 0.952 187 N CB 0.279 38.678 38.487 -0.147 0.000 1.244 187 N HN 0.758 nan 8.380 nan 0.000 0.512 188 W N 1.791 123.041 121.300 -0.083 0.000 2.468 188 W HA -0.079 4.580 4.660 -0.001 0.000 0.262 188 W C 1.377 177.873 176.519 -0.037 0.000 1.241 188 W CA -0.247 57.056 57.345 -0.070 0.000 1.232 188 W CB 0.280 29.672 29.460 -0.113 0.000 1.124 188 W HN 0.538 nan 8.180 nan 0.000 0.597 189 D N -0.311 120.174 120.400 0.141 0.000 2.149 189 D HA -0.173 4.466 4.640 -0.001 0.000 0.201 189 D C 1.543 177.895 176.300 0.086 0.000 0.972 189 D CA 1.603 55.663 54.000 0.100 0.000 0.835 189 D CB -0.556 40.281 40.800 0.061 0.000 0.966 189 D HN 0.185 nan 8.370 nan 0.000 0.476 190 D N -0.114 120.319 120.400 0.054 0.000 2.117 190 D HA -0.112 4.527 4.640 -0.001 0.000 0.198 190 D C 1.943 178.292 176.300 0.082 0.000 0.982 190 D CA 0.750 54.781 54.000 0.052 0.000 0.828 190 D CB 0.211 41.026 40.800 0.024 0.000 0.967 190 D HN -0.078 nan 8.370 nan 0.000 0.464 191 V N 0.669 120.639 119.914 0.095 0.000 2.515 191 V HA -0.161 3.958 4.120 -0.001 0.000 0.250 191 V C 2.516 178.743 176.094 0.222 0.000 1.058 191 V CA 1.593 63.990 62.300 0.162 0.000 1.064 191 V CB -0.855 31.095 31.823 0.212 0.000 0.675 191 V HN 0.341 nan 8.190 nan 0.000 0.461 192 A N 0.025 122.973 122.820 0.213 0.000 1.898 192 A HA -0.160 4.159 4.320 -0.001 0.000 0.216 192 A C 2.153 179.851 177.584 0.190 0.000 1.181 192 A CA 1.932 54.101 52.037 0.220 0.000 0.620 192 A CB -0.508 18.590 19.000 0.162 0.000 0.819 192 A HN 0.451 nan 8.150 nan 0.000 0.442 193 L N -0.006 121.291 121.223 0.124 0.000 2.017 193 L HA -0.113 4.226 4.340 -0.001 0.000 0.208 193 L C 2.419 179.328 176.870 0.065 0.000 1.073 193 L CA 1.933 56.817 54.840 0.074 0.000 0.745 193 L CB -0.577 41.515 42.059 0.055 0.000 0.894 193 L HN 0.343 nan 8.230 nan 0.000 0.432 194 R N -1.505 119.055 120.500 0.100 0.000 2.096 194 R HA -0.196 4.144 4.340 -0.001 0.000 0.235 194 R C 2.236 178.595 176.300 0.099 0.000 1.127 194 R CA 1.709 57.865 56.100 0.094 0.000 0.968 194 R CB -0.713 29.661 30.300 0.124 0.000 0.861 194 R HN 0.385 nan 8.270 nan 0.000 0.440 195 F N 1.565 121.509 119.950 -0.010 0.000 2.186 195 F HA -0.128 4.399 4.527 -0.001 0.000 0.299 195 F C 2.116 177.809 175.800 -0.179 0.000 1.090 195 F CA 1.270 59.223 58.000 -0.079 0.000 1.307 195 F CB -0.281 38.721 39.000 0.002 0.000 1.019 195 F HN -0.160 nan 8.300 nan 0.000 0.489 196 S N 0.147 115.707 115.700 -0.233 0.000 2.368 196 S HA -0.194 4.275 4.470 -0.001 0.000 0.225 196 S C 1.789 176.202 174.600 -0.312 0.000 1.030 196 S CA 1.691 59.696 58.200 -0.325 0.000 0.999 196 S CB -0.381 62.745 63.200 -0.124 0.000 0.844 196 S HN 0.541 nan 8.310 nan 0.000 0.459 197 E N 0.815 120.896 120.200 -0.198 0.000 2.299 197 E HA 0.146 4.495 4.350 -0.001 0.000 0.193 197 E C 2.158 178.644 176.600 -0.190 0.000 0.998 197 E CA 0.566 56.874 56.400 -0.154 0.000 0.851 197 E CB -0.098 29.559 29.700 -0.071 0.000 0.795 197 E HN 0.482 nan 8.360 nan 0.000 0.492 198 A N 2.282 124.942 122.820 -0.265 0.000 1.874 198 A HA -0.152 4.168 4.320 -0.001 0.000 0.214 198 A C 2.078 179.298 177.584 -0.607 0.000 1.189 198 A CA 0.938 52.799 52.037 -0.292 0.000 0.615 198 A CB -0.456 18.439 19.000 -0.175 0.000 0.830 198 A HN 0.182 nan 8.150 nan 0.000 0.443 199 R N -0.055 119.789 120.500 -1.094 0.000 2.369 199 R HA 0.073 4.413 4.340 -0.001 0.000 0.200 199 R C -0.477 175.582 176.300 -0.401 0.000 1.046 199 R CA 0.886 56.259 56.100 -1.212 0.000 1.057 199 R CB -0.527 28.831 30.300 -1.571 0.000 0.888 199 R HN 0.188 nan 8.270 nan 0.000 0.474 200 V N 0.698 120.455 119.914 -0.262 0.000 2.852 200 V HA 0.544 4.663 4.120 -0.001 0.000 0.359 200 V C 0.157 176.239 176.094 -0.020 0.000 1.244 200 V CA 0.127 62.362 62.300 -0.109 0.000 1.371 200 V CB -0.086 31.665 31.823 -0.119 0.000 1.491 200 V HN 0.538 nan 8.190 nan 0.000 0.603 201 A N 0.000 122.858 122.820 0.063 0.000 2.254 201 A HA 0.000 4.319 4.320 -0.001 0.000 0.244 201 A CA 0.000 52.109 52.037 0.119 0.000 0.836 201 A CB 0.000 19.057 19.000 0.095 0.000 0.831 201 A HN 0.000 nan 8.150 nan 0.000 0.486