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 1ar5_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 0.000 177.535 177.584 -0.082 0.000 1.274 1 A CA 0.000 52.014 52.037 -0.039 0.000 0.836 1 A CB 0.000 18.991 19.000 -0.016 0.000 0.831 2 V N -0.407 119.412 119.914 -0.158 0.000 2.323 2 V HA -0.015 4.105 4.120 -0.001 0.000 0.244 2 V C 0.546 176.401 176.094 -0.398 0.000 1.041 2 V CA 1.682 63.772 62.300 -0.350 0.000 1.025 2 V CB -0.733 30.741 31.823 -0.582 0.000 0.656 2 V HN 0.640 nan 8.190 nan 0.000 0.451 3 Y N 0.564 120.883 120.300 0.032 0.000 2.387 3 Y HA 0.581 5.130 4.550 -0.001 0.000 0.336 3 Y C 0.459 176.337 175.900 -0.036 0.000 1.067 3 Y CA -1.044 57.081 58.100 0.041 0.000 1.114 3 Y CB 1.386 39.847 38.460 0.002 0.000 1.208 3 Y HN 0.116 nan 8.280 nan 0.000 0.458 4 T N 0.065 114.711 114.554 0.153 0.000 2.906 4 T HA 0.532 4.882 4.350 -0.001 0.000 0.295 4 T C -1.240 173.460 174.700 -0.001 0.000 1.061 4 T CA -0.961 61.162 62.100 0.039 0.000 1.000 4 T CB 1.559 70.460 68.868 0.054 0.000 1.103 4 T HN 0.475 nan 8.240 nan 0.000 0.486 5 L N 4.343 125.509 121.223 -0.094 0.000 2.369 5 L HA 0.463 4.802 4.340 -0.001 0.000 0.279 5 L C -2.060 174.795 176.870 -0.026 0.000 1.108 5 L CA -1.471 53.257 54.840 -0.187 0.000 0.852 5 L CB 0.039 41.939 42.059 -0.264 0.000 1.169 5 L HN 0.544 nan 8.230 nan 0.000 0.452 6 P HA 0.181 nan 4.420 nan 0.000 0.278 6 P C -0.851 176.568 177.300 0.198 0.000 1.238 6 P CA -0.456 62.738 63.100 0.157 0.000 0.794 6 P CB 0.887 32.739 31.700 0.254 0.000 0.955 7 E N 1.200 121.444 120.200 0.074 0.000 2.349 7 E HA 0.252 4.601 4.350 -0.001 0.000 0.265 7 E C 0.249 176.692 176.600 -0.262 0.000 1.064 7 E CA -0.709 55.651 56.400 -0.066 0.000 0.886 7 E CB 0.790 30.430 29.700 -0.100 0.000 1.036 7 E HN 0.429 nan 8.360 nan 0.000 0.413 8 L N 3.796 124.626 121.223 -0.656 0.000 2.456 8 L HA 0.054 4.394 4.340 -0.001 0.000 0.272 8 L C -1.071 175.384 176.870 -0.692 0.000 1.189 8 L CA -1.110 53.217 54.840 -0.856 0.000 0.846 8 L CB 0.215 41.562 42.059 -1.187 0.000 1.111 8 L HN 0.306 nan 8.230 nan 0.000 0.475 9 P HA -0.007 nan 4.420 nan 0.000 0.249 9 P C -1.115 175.961 177.300 -0.374 0.000 1.241 9 P CA 0.644 63.473 63.100 -0.452 0.000 0.781 9 P CB 0.005 31.544 31.700 -0.268 0.000 1.088 10 Y N -3.311 116.878 120.300 -0.185 0.000 2.725 10 Y HA 0.582 5.131 4.550 -0.001 0.000 0.333 10 Y C -0.633 175.109 175.900 -0.264 0.000 1.242 10 Y CA -2.496 55.503 58.100 -0.168 0.000 1.059 10 Y CB -0.409 37.984 38.460 -0.112 0.000 1.306 10 Y HN -0.347 nan 8.280 nan 0.000 0.454 11 D N -0.147 120.296 120.400 0.071 0.000 2.382 11 D HA 0.079 4.719 4.640 -0.001 0.000 0.240 11 D C 0.436 176.744 176.300 0.014 0.000 1.146 11 D CA 0.203 54.182 54.000 -0.036 0.000 0.897 11 D CB 0.514 41.335 40.800 0.034 0.000 1.197 11 D HN 0.523 nan 8.370 nan 0.000 0.432 12 Y N 0.547 120.879 120.300 0.052 0.000 2.241 12 Y HA -0.174 4.375 4.550 -0.001 0.000 0.286 12 Y C 2.360 178.306 175.900 0.078 0.000 1.166 12 Y CA 1.540 59.672 58.100 0.054 0.000 1.203 12 Y CB -0.305 38.163 38.460 0.013 0.000 0.977 12 Y HN 0.394 nan 8.280 nan 0.000 0.529 13 S N -1.205 114.611 115.700 0.194 0.000 2.572 13 S HA 0.381 4.851 4.470 -0.001 0.000 0.228 13 S C 1.782 176.419 174.600 0.062 0.000 0.963 13 S CA 0.032 58.305 58.200 0.122 0.000 0.939 13 S CB -0.028 63.230 63.200 0.097 0.000 0.804 13 S HN 0.281 nan 8.310 nan 0.000 0.480 14 A N 1.899 124.739 122.820 0.032 0.000 2.070 14 A HA 0.222 4.542 4.320 -0.001 0.000 0.220 14 A C 1.890 179.411 177.584 -0.104 0.000 1.159 14 A CA 0.881 52.888 52.037 -0.049 0.000 0.656 14 A CB -0.610 18.338 19.000 -0.086 0.000 0.800 14 A HN 0.611 nan 8.150 nan 0.000 0.453 15 L N -0.280 120.887 121.223 -0.093 0.000 2.592 15 L HA 0.102 4.441 4.340 -0.001 0.000 0.227 15 L C 0.300 177.241 176.870 0.118 0.000 1.127 15 L CA -0.236 54.588 54.840 -0.026 0.000 0.884 15 L CB -0.276 41.762 42.059 -0.035 0.000 1.065 15 L HN 0.382 nan 8.230 nan 0.000 0.457 16 E N 1.757 121.998 120.200 0.069 0.000 2.390 16 E HA 0.023 4.373 4.350 -0.001 0.000 0.261 16 E C -1.320 175.240 176.600 -0.066 0.000 1.076 16 E CA -1.272 55.142 56.400 0.025 0.000 0.905 16 E CB 0.584 30.293 29.700 0.014 0.000 0.984 16 E HN -0.009 nan 8.360 nan 0.000 0.427 17 P HA -0.082 nan 4.420 nan 0.000 0.245 17 P C 0.292 177.462 177.300 -0.216 0.000 1.212 17 P CA 0.847 63.790 63.100 -0.261 0.000 0.774 17 P CB 0.165 31.671 31.700 -0.324 0.000 0.999 18 Y N 0.901 121.284 120.300 0.139 0.000 2.200 18 Y HA 0.041 4.590 4.550 -0.001 0.000 0.290 18 Y C 1.706 177.815 175.900 0.348 0.000 1.137 18 Y CA 0.773 59.011 58.100 0.230 0.000 1.163 18 Y CB -0.388 38.161 38.460 0.148 0.000 0.988 18 Y HN -0.131 nan 8.280 nan 0.000 0.518 19 I N 0.452 121.261 120.570 0.398 0.000 2.500 19 I HA 0.184 4.353 4.170 -0.001 0.000 0.286 19 I C -0.335 175.945 176.117 0.272 0.000 1.063 19 I CA -1.015 60.535 61.300 0.417 0.000 1.062 19 I CB 1.579 39.860 38.000 0.470 0.000 1.223 19 I HN -0.082 nan 8.210 nan 0.000 0.435 20 S N 3.512 119.347 115.700 0.225 0.000 2.568 20 S HA 0.129 4.598 4.470 -0.001 0.000 0.282 20 S C 1.355 176.065 174.600 0.183 0.000 1.338 20 S CA 0.045 58.336 58.200 0.151 0.000 1.045 20 S CB 1.477 64.736 63.200 0.097 0.000 0.873 20 S HN 0.854 nan 8.310 nan 0.000 0.516 21 G N 0.655 109.544 108.800 0.147 0.000 2.443 21 G HA2 -0.172 3.787 3.960 -0.001 0.000 0.219 21 G HA3 -0.172 3.787 3.960 -0.001 0.000 0.219 21 G C 1.152 176.138 174.900 0.143 0.000 1.131 21 G CA 0.701 45.904 45.100 0.173 0.000 0.775 21 G HN 0.909 nan 8.290 nan 0.000 0.547 22 E N 0.099 120.362 120.200 0.106 0.000 2.077 22 E HA -0.101 4.248 4.350 -0.001 0.000 0.193 22 E C 2.383 179.061 176.600 0.130 0.000 0.989 22 E CA 0.698 57.146 56.400 0.079 0.000 0.800 22 E CB -0.170 29.567 29.700 0.062 0.000 0.746 22 E HN 0.512 nan 8.360 nan 0.000 0.452 23 I N 0.520 121.203 120.570 0.189 0.000 2.202 23 I HA -0.262 3.907 4.170 -0.001 0.000 0.242 23 I C 2.484 178.824 176.117 0.373 0.000 1.091 23 I CA 0.639 62.096 61.300 0.261 0.000 1.368 23 I CB -0.221 37.952 38.000 0.289 0.000 1.058 23 I HN 0.250 nan 8.210 nan 0.000 0.410 24 M N 0.186 120.013 119.600 0.378 0.000 2.108 24 M HA -0.219 4.260 4.480 -0.001 0.000 0.261 24 M C 2.111 178.636 176.300 0.376 0.000 1.066 24 M CA 1.791 57.344 55.300 0.422 0.000 1.107 24 M CB -1.207 31.624 32.600 0.384 0.000 1.356 24 M HN 0.285 nan 8.290 nan 0.000 0.406 25 E N 0.134 120.454 120.200 0.201 0.000 2.028 25 E HA -0.121 4.229 4.350 -0.001 0.000 0.191 25 E C 2.243 178.890 176.600 0.078 0.000 0.988 25 E CA 0.961 57.315 56.400 -0.076 0.000 0.799 25 E CB -0.130 29.397 29.700 -0.289 0.000 0.755 25 E HN 0.434 nan 8.360 nan 0.000 0.447 26 L N 0.072 121.376 121.223 0.135 0.000 2.027 26 L HA -0.194 4.145 4.340 -0.001 0.000 0.206 26 L C 2.619 179.675 176.870 0.309 0.000 1.074 26 L CA 1.331 56.259 54.840 0.146 0.000 0.745 26 L CB -0.558 41.590 42.059 0.149 0.000 0.898 26 L HN 0.283 nan 8.230 nan 0.000 0.433 27 H N -1.443 117.837 119.070 0.349 0.000 2.319 27 H HA -0.267 4.288 4.556 -0.001 0.000 0.299 27 H C 2.386 178.022 175.328 0.514 0.000 1.092 27 H CA 1.966 58.310 56.048 0.494 0.000 1.302 27 H CB 0.278 30.448 29.762 0.680 0.000 1.373 27 H HN 0.362 nan 8.280 nan 0.000 0.497 28 H N -0.173 119.126 119.070 0.382 0.000 2.306 28 H HA -0.070 4.485 4.556 -0.001 0.000 0.307 28 H C 1.774 177.198 175.328 0.160 0.000 1.061 28 H CA 1.669 57.849 56.048 0.220 0.000 1.359 28 H CB 0.054 29.716 29.762 -0.167 0.000 1.407 28 H HN 0.300 nan 8.280 nan 0.000 0.517 29 D N 0.021 120.543 120.400 0.202 0.000 2.219 29 D HA -0.096 4.543 4.640 -0.001 0.000 0.205 29 D C 1.587 177.851 176.300 -0.060 0.000 0.970 29 D CA 0.891 54.927 54.000 0.059 0.000 0.851 29 D CB 0.195 41.031 40.800 0.059 0.000 0.943 29 D HN 0.325 nan 8.370 nan 0.000 0.488 30 K N -0.486 119.868 120.400 -0.077 0.000 2.267 30 K HA 0.111 4.430 4.320 -0.001 0.000 0.213 30 K C 2.124 178.530 176.600 -0.323 0.000 1.060 30 K CA 0.454 56.608 56.287 -0.221 0.000 0.935 30 K CB -0.871 31.443 32.500 -0.309 0.000 1.096 30 K HN 0.217 nan 8.250 nan 0.000 0.468 31 H N 0.257 119.215 119.070 -0.187 0.000 2.293 31 H HA -0.058 4.497 4.556 -0.001 0.000 0.300 31 H C 2.223 177.192 175.328 -0.600 0.000 1.082 31 H CA 2.122 57.920 56.048 -0.417 0.000 1.308 31 H CB -0.239 29.293 29.762 -0.384 0.000 1.375 31 H HN 0.400 nan 8.280 nan 0.000 0.495 32 H N 0.615 119.518 119.070 -0.278 0.000 2.353 32 H HA -0.143 4.412 4.556 -0.001 0.000 0.300 32 H C 2.370 177.552 175.328 -0.244 0.000 1.090 32 H CA 1.193 57.107 56.048 -0.224 0.000 1.327 32 H CB 0.213 29.985 29.762 0.016 0.000 1.383 32 H HN 0.196 nan 8.280 nan 0.000 0.508 33 K N 0.414 120.709 120.400 -0.175 0.000 2.063 33 K HA -0.157 4.162 4.320 -0.001 0.000 0.208 33 K C 2.274 178.759 176.600 -0.192 0.000 1.048 33 K CA 1.100 57.260 56.287 -0.212 0.000 0.928 33 K CB -0.192 32.197 32.500 -0.185 0.000 0.713 33 K HN 0.318 nan 8.250 nan 0.000 0.442 34 A N 0.397 123.051 122.820 -0.277 0.000 1.933 34 A HA -0.164 4.155 4.320 -0.001 0.000 0.218 34 A C 1.823 179.314 177.584 -0.156 0.000 1.175 34 A CA 1.337 53.222 52.037 -0.253 0.000 0.628 34 A CB -0.770 18.019 19.000 -0.351 0.000 0.814 34 A HN 0.425 nan 8.150 nan 0.000 0.444 35 Y N -0.276 120.003 120.300 -0.034 0.000 2.242 35 Y HA -0.096 4.453 4.550 -0.001 0.000 0.291 35 Y C 2.585 178.420 175.900 -0.109 0.000 1.137 35 Y CA 0.652 58.709 58.100 -0.070 0.000 1.181 35 Y CB -1.075 37.306 38.460 -0.132 0.000 0.989 35 Y HN 0.087 nan 8.280 nan 0.000 0.527 36 V N 0.208 120.098 119.914 -0.040 0.000 2.307 36 V HA -0.252 3.867 4.120 -0.001 0.000 0.245 36 V C 1.872 177.936 176.094 -0.050 0.000 1.045 36 V CA 2.121 64.299 62.300 -0.203 0.000 1.024 36 V CB -0.536 31.094 31.823 -0.321 0.000 0.651 36 V HN 0.296 nan 8.190 nan 0.000 0.449 37 D N 0.663 121.043 120.400 -0.033 0.000 2.144 37 D HA -0.095 4.544 4.640 -0.001 0.000 0.200 37 D C 2.193 178.525 176.300 0.053 0.000 0.978 37 D CA 1.576 55.580 54.000 0.006 0.000 0.833 37 D CB -0.537 40.253 40.800 -0.016 0.000 0.961 37 D HN 0.475 nan 8.370 nan 0.000 0.470 38 G N 0.733 109.579 108.800 0.077 0.000 2.402 38 G HA2 -0.132 3.828 3.960 -0.001 0.000 0.216 38 G HA3 -0.132 3.828 3.960 -0.001 0.000 0.216 38 G C 1.712 176.690 174.900 0.130 0.000 1.162 38 G CA 1.036 46.213 45.100 0.128 0.000 0.777 38 G HN 0.382 nan 8.290 nan 0.000 0.539 39 A N 1.158 124.040 122.820 0.102 0.000 1.930 39 A HA -0.058 4.261 4.320 -0.001 0.000 0.217 39 A C 2.279 180.010 177.584 0.246 0.000 1.175 39 A CA 1.748 53.849 52.037 0.107 0.000 0.627 39 A CB -0.393 18.531 19.000 -0.126 0.000 0.815 39 A HN 0.327 nan 8.150 nan 0.000 0.443 40 N N -0.251 118.594 118.700 0.242 0.000 2.142 40 N HA -0.098 4.642 4.740 -0.001 0.000 0.186 40 N C 1.724 177.307 175.510 0.122 0.000 1.023 40 N CA 1.884 55.053 53.050 0.197 0.000 0.852 40 N CB -0.698 37.865 38.487 0.125 0.000 0.998 40 N HN 0.466 nan 8.380 nan 0.000 0.424 41 T N 1.128 115.743 114.554 0.103 0.000 2.746 41 T HA -0.041 4.309 4.350 -0.001 0.000 0.267 41 T C 1.970 176.723 174.700 0.088 0.000 1.039 41 T CA 1.266 63.413 62.100 0.079 0.000 1.142 41 T CB -0.280 68.630 68.868 0.072 0.000 0.866 41 T HN 0.321 nan 8.240 nan 0.000 0.444 42 A N 1.298 124.185 122.820 0.112 0.000 1.908 42 A HA -0.015 4.305 4.320 -0.001 0.000 0.218 42 A C 2.300 179.949 177.584 0.109 0.000 1.181 42 A CA 1.244 53.349 52.037 0.113 0.000 0.627 42 A CB -0.851 18.227 19.000 0.131 0.000 0.818 42 A HN 0.477 nan 8.150 nan 0.000 0.445 43 L N -0.651 120.647 121.223 0.125 0.000 2.093 43 L HA -0.176 4.164 4.340 -0.001 0.000 0.208 43 L C 2.060 178.971 176.870 0.068 0.000 1.085 43 L CA 1.380 56.283 54.840 0.105 0.000 0.755 43 L CB -0.666 41.459 42.059 0.109 0.000 0.904 43 L HN 0.317 nan 8.230 nan 0.000 0.435 44 D N 0.064 120.499 120.400 0.058 0.000 2.144 44 D HA -0.165 4.474 4.640 -0.001 0.000 0.199 44 D C 2.175 178.493 176.300 0.031 0.000 0.984 44 D CA 1.110 55.131 54.000 0.036 0.000 0.834 44 D CB 0.047 40.865 40.800 0.031 0.000 0.955 44 D HN 0.043 nan 8.370 nan 0.000 0.465 45 K N 0.329 120.753 120.400 0.041 0.000 2.097 45 K HA 0.043 4.362 4.320 -0.001 0.000 0.205 45 K C 2.168 178.785 176.600 0.028 0.000 1.050 45 K CA 0.337 56.642 56.287 0.030 0.000 0.938 45 K CB -0.400 32.125 32.500 0.043 0.000 0.718 45 K HN 0.134 nan 8.250 nan 0.000 0.442 46 L N -0.381 120.877 121.223 0.057 0.000 2.141 46 L HA -0.124 4.215 4.340 -0.001 0.000 0.209 46 L C 2.246 179.152 176.870 0.060 0.000 1.094 46 L CA 1.169 56.058 54.840 0.083 0.000 0.763 46 L CB -0.453 41.675 42.059 0.114 0.000 0.908 46 L HN 0.157 nan 8.230 nan 0.000 0.437 47 A N -0.282 122.562 122.820 0.040 0.000 1.898 47 A HA -0.241 4.079 4.320 -0.001 0.000 0.216 47 A C 2.274 179.851 177.584 -0.012 0.000 1.181 47 A CA 1.686 53.738 52.037 0.024 0.000 0.620 47 A CB -0.441 18.571 19.000 0.020 0.000 0.819 47 A HN 0.454 nan 8.150 nan 0.000 0.442 48 E N -0.074 120.111 120.200 -0.026 0.000 2.106 48 E HA -0.105 4.244 4.350 -0.001 0.000 0.192 48 E C 2.089 178.618 176.600 -0.119 0.000 0.984 48 E CA 0.923 57.291 56.400 -0.054 0.000 0.806 48 E CB -0.226 29.450 29.700 -0.039 0.000 0.750 48 E HN 0.535 nan 8.360 nan 0.000 0.458 49 A N 1.357 124.081 122.820 -0.160 0.000 1.902 49 A HA -0.167 4.153 4.320 -0.001 0.000 0.217 49 A C 2.168 179.398 177.584 -0.591 0.000 1.181 49 A CA 1.373 53.179 52.037 -0.384 0.000 0.623 49 A CB -0.418 18.370 19.000 -0.353 0.000 0.818 49 A HN 0.171 nan 8.150 nan 0.000 0.443 50 R N -0.371 119.962 120.500 -0.278 0.000 2.081 50 R HA -0.117 4.223 4.340 -0.001 0.000 0.235 50 R C 1.658 177.912 176.300 -0.077 0.000 1.131 50 R CA 1.451 57.505 56.100 -0.077 0.000 0.960 50 R CB -0.436 29.936 30.300 0.119 0.000 0.856 50 R HN 0.488 nan 8.270 nan 0.000 0.436 51 D N 0.733 121.088 120.400 -0.075 0.000 2.104 51 D HA -0.143 4.496 4.640 -0.001 0.000 0.194 51 D C 1.456 177.714 176.300 -0.069 0.000 0.994 51 D CA 1.450 55.420 54.000 -0.050 0.000 0.830 51 D CB -0.017 40.759 40.800 -0.040 0.000 0.959 51 D HN 0.207 nan 8.370 nan 0.000 0.452 52 K N -0.107 120.223 120.400 -0.118 0.000 2.426 52 K HA 0.321 4.641 4.320 -0.001 0.000 0.193 52 K C 0.658 177.177 176.600 -0.135 0.000 1.028 52 K CA 0.541 56.762 56.287 -0.110 0.000 1.047 52 K CB 0.574 33.006 32.500 -0.113 0.000 0.821 52 K HN 0.038 nan 8.250 nan 0.000 0.513 53 A N 2.593 125.287 122.820 -0.210 0.000 2.846 53 A HA -0.183 4.137 4.320 -0.001 0.000 0.287 53 A C -0.398 177.041 177.584 -0.243 0.000 1.469 53 A CA 1.061 52.991 52.037 -0.178 0.000 0.757 53 A CB -1.950 17.056 19.000 0.010 0.000 1.033 53 A HN 0.432 nan 8.150 nan 0.000 0.516 54 D N -1.076 119.040 120.400 -0.474 0.000 2.446 54 D HA 0.620 5.259 4.640 -0.001 0.000 0.251 54 D C -0.113 175.929 176.300 -0.429 0.000 1.137 54 D CA -0.493 53.329 54.000 -0.296 0.000 0.890 54 D CB -0.033 40.661 40.800 -0.176 0.000 1.071 54 D HN 0.167 nan 8.370 nan 0.000 0.528 55 F N 1.541 121.499 119.950 0.012 0.000 2.750 55 F HA 0.332 4.858 4.527 -0.001 0.000 0.297 55 F C 2.070 177.878 175.800 0.013 0.000 1.138 55 F CA -0.566 57.442 58.000 0.014 0.000 1.346 55 F CB 0.821 39.829 39.000 0.013 0.000 0.965 55 F HN 0.490 nan 8.300 nan 0.000 0.514 56 G N 0.451 109.314 108.800 0.105 0.000 2.442 56 G HA2 -0.181 3.778 3.960 -0.001 0.000 0.219 56 G HA3 -0.181 3.778 3.960 -0.001 0.000 0.219 56 G C 1.612 176.555 174.900 0.072 0.000 1.141 56 G CA 0.813 45.959 45.100 0.077 0.000 0.763 56 G HN 0.423 nan 8.290 nan 0.000 0.554 57 A N -0.201 122.659 122.820 0.067 0.000 2.415 57 A HA 0.467 4.786 4.320 -0.001 0.000 0.248 57 A C 1.824 179.459 177.584 0.085 0.000 1.299 57 A CA -0.194 51.880 52.037 0.061 0.000 0.899 57 A CB -0.151 18.874 19.000 0.042 0.000 0.997 57 A HN 0.266 nan 8.150 nan 0.000 0.506 58 I N 0.539 121.183 120.570 0.123 0.000 2.194 58 I HA -0.290 3.879 4.170 -0.001 0.000 0.246 58 I C 1.744 177.913 176.117 0.086 0.000 1.093 58 I CA 1.858 63.239 61.300 0.135 0.000 1.355 58 I CB -0.199 37.893 38.000 0.153 0.000 1.046 58 I HN 0.348 nan 8.210 nan 0.000 0.413 59 N N 0.610 119.349 118.700 0.066 0.000 2.166 59 N HA -0.225 4.514 4.740 -0.001 0.000 0.186 59 N C 1.863 177.404 175.510 0.051 0.000 1.019 59 N CA 1.402 54.482 53.050 0.049 0.000 0.856 59 N CB -0.431 38.078 38.487 0.037 0.000 0.993 59 N HN 0.510 nan 8.380 nan 0.000 0.426 60 K N 1.121 121.553 120.400 0.053 0.000 2.025 60 K HA 0.001 4.320 4.320 -0.001 0.000 0.207 60 K C 1.944 178.585 176.600 0.067 0.000 1.049 60 K CA 0.710 57.028 56.287 0.051 0.000 0.933 60 K CB -0.111 32.416 32.500 0.044 0.000 0.714 60 K HN 0.071 nan 8.250 nan 0.000 0.438 61 L N 1.030 122.299 121.223 0.076 0.000 2.083 61 L HA -0.145 4.194 4.340 -0.001 0.000 0.209 61 L C 2.437 179.363 176.870 0.094 0.000 1.083 61 L CA 1.030 55.923 54.840 0.088 0.000 0.752 61 L CB -0.441 41.675 42.059 0.095 0.000 0.899 61 L HN 0.245 nan 8.230 nan 0.000 0.433 62 E N 0.345 120.596 120.200 0.084 0.000 2.152 62 E HA -0.209 4.140 4.350 -0.001 0.000 0.192 62 E C 2.059 178.709 176.600 0.083 0.000 0.983 62 E CA 0.920 57.366 56.400 0.077 0.000 0.818 62 E CB 0.042 29.777 29.700 0.059 0.000 0.758 62 E HN 0.435 nan 8.360 nan 0.000 0.467 63 K N 0.793 121.244 120.400 0.085 0.000 2.116 63 K HA -0.109 4.210 4.320 -0.001 0.000 0.203 63 K C 1.473 178.168 176.600 0.157 0.000 1.052 63 K CA 1.074 57.423 56.287 0.103 0.000 0.952 63 K CB 0.204 32.746 32.500 0.070 0.000 0.729 63 K HN -0.135 nan 8.250 nan 0.000 0.446 64 D N 1.122 121.607 120.400 0.143 0.000 2.117 64 D HA -0.179 4.461 4.640 -0.001 0.000 0.197 64 D C 1.831 178.251 176.300 0.201 0.000 0.987 64 D CA 0.815 54.928 54.000 0.189 0.000 0.829 64 D CB -0.131 40.755 40.800 0.143 0.000 0.961 64 D HN 0.152 nan 8.370 nan 0.000 0.460 65 L N 0.878 122.188 121.223 0.145 0.000 2.005 65 L HA -0.041 4.298 4.340 -0.001 0.000 0.207 65 L C 2.127 179.050 176.870 0.088 0.000 1.072 65 L CA 1.912 56.821 54.840 0.116 0.000 0.744 65 L CB -0.930 41.192 42.059 0.105 0.000 0.895 65 L HN -0.020 nan 8.230 nan 0.000 0.433 66 A N -0.961 121.918 122.820 0.098 0.000 1.877 66 A HA -0.260 4.059 4.320 -0.001 0.000 0.216 66 A C 2.285 179.925 177.584 0.094 0.000 1.186 66 A CA 1.910 53.988 52.037 0.068 0.000 0.620 66 A CB -1.219 17.822 19.000 0.069 0.000 0.822 66 A HN 0.556 nan 8.150 nan 0.000 0.443 67 F N 1.487 121.467 119.950 0.050 0.000 2.075 67 F HA -0.189 4.337 4.527 -0.000 0.000 0.297 67 F C 2.160 177.988 175.800 0.047 0.000 1.113 67 F CA 2.156 60.216 58.000 0.101 0.000 1.218 67 F CB -0.324 38.771 39.000 0.158 0.000 0.984 67 F HN 0.211 nan 8.300 nan 0.000 0.472 68 N N 0.602 119.304 118.700 0.002 0.000 2.142 68 N HA -0.151 4.588 4.740 -0.001 0.000 0.186 68 N C 1.929 177.312 175.510 -0.210 0.000 1.023 68 N CA 1.420 54.403 53.050 -0.111 0.000 0.852 68 N CB -0.667 37.907 38.487 0.145 0.000 0.998 68 N HN 0.320 nan 8.380 nan 0.000 0.424 69 L N 1.506 122.626 121.223 -0.171 0.000 2.093 69 L HA 0.021 4.360 4.340 -0.001 0.000 0.208 69 L C 2.164 178.870 176.870 -0.273 0.000 1.085 69 L CA 1.368 56.060 54.840 -0.247 0.000 0.755 69 L CB -0.913 41.017 42.059 -0.214 0.000 0.904 69 L HN 0.075 nan 8.230 nan 0.000 0.435 70 A N -0.605 122.042 122.820 -0.287 0.000 1.933 70 A HA -0.037 4.282 4.320 -0.001 0.000 0.218 70 A C 2.329 179.566 177.584 -0.578 0.000 1.175 70 A CA 1.407 53.234 52.037 -0.349 0.000 0.628 70 A CB -1.487 17.367 19.000 -0.242 0.000 0.814 70 A HN 0.514 nan 8.150 nan 0.000 0.444 71 G N -1.562 106.715 108.800 -0.872 0.000 2.422 71 G HA2 -0.263 3.696 3.960 -0.001 0.000 0.218 71 G HA3 -0.263 3.696 3.960 -0.001 0.000 0.218 71 G C 1.542 176.074 174.900 -0.613 0.000 1.146 71 G CA 1.185 45.392 45.100 -1.487 0.000 0.769 71 G HN 0.801 nan 8.290 nan 0.000 0.547 72 H N -0.286 118.535 119.070 -0.416 0.000 2.326 72 H HA -0.028 4.527 4.556 -0.001 0.000 0.301 72 H C 2.629 177.865 175.328 -0.152 0.000 1.081 72 H CA 1.133 57.121 56.048 -0.100 0.000 1.334 72 H CB 0.219 29.925 29.762 -0.094 0.000 1.385 72 H HN 0.162 nan 8.280 nan 0.000 0.504 73 V N 1.795 121.498 119.914 -0.353 0.000 2.295 73 V HA -0.289 3.830 4.120 -0.001 0.000 0.246 73 V C 2.140 177.992 176.094 -0.404 0.000 1.049 73 V CA 1.975 64.048 62.300 -0.378 0.000 1.024 73 V CB -0.539 31.100 31.823 -0.306 0.000 0.648 73 V HN 0.530 nan 8.190 nan 0.000 0.447 74 N N -0.158 118.185 118.700 -0.595 0.000 2.069 74 N HA -0.173 4.566 4.740 -0.001 0.000 0.191 74 N C 1.764 176.775 175.510 -0.832 0.000 1.031 74 N CA 1.841 54.314 53.050 -0.962 0.000 0.852 74 N CB -0.552 36.882 38.487 -1.755 0.000 1.018 74 N HN 0.640 nan 8.380 nan 0.000 0.423 75 H N -0.214 118.453 119.070 -0.672 0.000 2.389 75 H HA 0.151 4.706 4.556 -0.001 0.000 0.299 75 H C 2.130 176.985 175.328 -0.788 0.000 1.081 75 H CA 1.366 56.933 56.048 -0.802 0.000 1.345 75 H CB -0.013 29.061 29.762 -1.147 0.000 1.393 75 H HN 0.103 nan 8.280 nan 0.000 0.520 76 S N -0.260 115.305 115.700 -0.226 0.000 2.368 76 S HA -0.142 4.327 4.470 -0.001 0.000 0.225 76 S C 2.355 176.967 174.600 0.020 0.000 1.030 76 S CA 1.220 59.476 58.200 0.093 0.000 0.999 76 S CB -0.234 63.003 63.200 0.061 0.000 0.844 76 S HN 0.160 nan 8.310 nan 0.000 0.459 77 V N 1.056 120.925 119.914 -0.076 0.000 2.379 77 V HA -0.101 4.018 4.120 -0.001 0.000 0.245 77 V C 1.880 178.022 176.094 0.080 0.000 1.044 77 V CA 1.457 63.757 62.300 -0.001 0.000 1.036 77 V CB -0.742 31.056 31.823 -0.042 0.000 0.664 77 V HN 0.443 nan 8.190 nan 0.000 0.453 78 F N 0.301 120.141 119.950 -0.183 0.000 2.091 78 F HA -0.212 4.315 4.527 -0.001 0.000 0.299 78 F C 2.084 177.957 175.800 0.122 0.000 1.103 78 F CA 1.443 59.391 58.000 -0.087 0.000 1.228 78 F CB -0.576 38.253 39.000 -0.286 0.000 0.984 78 F HN 0.199 nan 8.300 nan 0.000 0.477 79 W N 0.513 121.926 121.300 0.187 0.000 2.355 79 W HA -0.186 4.474 4.660 -0.001 0.000 0.309 79 W C 2.450 179.009 176.519 0.066 0.000 1.206 79 W CA 0.907 58.306 57.345 0.089 0.000 1.284 79 W CB -0.545 28.985 29.460 0.117 0.000 1.145 79 W HN -0.139 nan 8.180 nan 0.000 0.502 80 K N 0.158 120.727 120.400 0.282 0.000 2.211 80 K HA -0.095 4.225 4.320 -0.001 0.000 0.203 80 K C 1.393 178.057 176.600 0.107 0.000 1.050 80 K CA 0.928 57.316 56.287 0.169 0.000 0.945 80 K CB -0.312 32.263 32.500 0.126 0.000 0.732 80 K HN 0.056 nan 8.250 nan 0.000 0.451 81 N N 0.251 118.999 118.700 0.080 0.000 2.550 81 N HA -0.005 4.734 4.740 -0.001 0.000 0.186 81 N C 0.243 175.677 175.510 -0.125 0.000 1.110 81 N CA 0.844 53.888 53.050 -0.011 0.000 0.912 81 N CB 0.171 38.700 38.487 0.071 0.000 0.968 81 N HN 0.196 nan 8.380 nan 0.000 0.448 82 M N -0.583 118.993 119.600 -0.040 0.000 2.664 82 M HA 0.645 5.125 4.480 -0.001 0.000 0.314 82 M C -0.781 175.490 176.300 -0.048 0.000 1.200 82 M CA -0.821 54.400 55.300 -0.132 0.000 0.916 82 M CB 2.606 35.128 32.600 -0.129 0.000 1.717 82 M HN -0.134 nan 8.290 nan 0.000 0.470 83 A N 1.528 124.217 122.820 -0.218 0.000 2.594 83 A HA 0.763 5.082 4.320 -0.001 0.000 0.296 83 A C -2.955 174.476 177.584 -0.256 0.000 1.056 83 A CA -1.213 50.701 52.037 -0.205 0.000 0.693 83 A CB 1.115 20.070 19.000 -0.074 0.000 1.278 83 A HN 0.492 nan 8.150 nan 0.000 0.408 84 P HA 0.034 nan 4.420 nan 0.000 0.265 84 P C -0.442 176.808 177.300 -0.083 0.000 1.193 84 P CA 0.156 63.170 63.100 -0.144 0.000 0.765 84 P CB 0.444 32.084 31.700 -0.099 0.000 0.823 85 K N 2.055 122.430 120.400 -0.042 0.000 2.511 85 K HA 0.114 4.433 4.320 -0.001 0.000 0.280 85 K C 1.311 177.908 176.600 -0.005 0.000 1.008 85 K CA 1.200 57.465 56.287 -0.036 0.000 1.050 85 K CB -0.612 31.904 32.500 0.026 0.000 0.889 85 K HN 0.795 nan 8.250 nan 0.000 0.484 86 G N 2.152 110.943 108.800 -0.015 0.000 2.258 86 G HA2 -0.269 3.691 3.960 -0.001 0.000 0.233 86 G HA3 -0.269 3.691 3.960 -0.001 0.000 0.233 86 G C 0.890 175.786 174.900 -0.006 0.000 1.006 86 G CA 0.343 45.442 45.100 -0.002 0.000 0.620 86 G HN 0.594 nan 8.290 nan 0.000 0.511 87 S N 0.538 116.229 115.700 -0.015 0.000 2.522 87 S HA 0.615 5.085 4.470 -0.001 0.000 0.227 87 S C 0.920 175.516 174.600 -0.006 0.000 0.986 87 S CA 1.479 59.673 58.200 -0.010 0.000 0.929 87 S CB 0.200 63.391 63.200 -0.014 0.000 0.769 87 S HN 1.765 nan 8.310 nan 0.000 0.529 88 A N 1.228 124.041 122.820 -0.011 0.000 2.593 88 A HA 0.734 5.053 4.320 -0.001 0.000 0.290 88 A C -3.105 174.498 177.584 0.032 0.000 1.126 88 A CA -1.813 50.230 52.037 0.008 0.000 0.695 88 A CB 0.262 19.256 19.000 -0.010 0.000 1.290 88 A HN 0.007 nan 8.150 nan 0.000 0.414 89 P HA 0.211 nan 4.420 nan 0.000 0.269 89 P C 0.041 177.440 177.300 0.165 0.000 1.215 89 P CA 0.038 63.180 63.100 0.070 0.000 0.780 89 P CB 0.585 32.314 31.700 0.048 0.000 0.898 90 E N 1.389 121.628 120.200 0.064 0.000 2.479 90 E HA 0.081 4.430 4.350 -0.001 0.000 0.193 90 E C 0.321 176.903 176.600 -0.031 0.000 1.049 90 E CA 0.554 57.014 56.400 0.100 0.000 0.870 90 E CB 0.333 30.042 29.700 0.016 0.000 0.944 90 E HN 0.415 nan 8.360 nan 0.000 0.492 91 R N 0.211 120.489 120.500 -0.369 0.000 2.668 91 R HA 0.347 4.686 4.340 -0.001 0.000 0.272 91 R C -2.778 172.863 176.300 -1.099 0.000 1.019 91 R CA -1.955 53.512 56.100 -1.054 0.000 0.894 91 R CB 2.050 31.834 30.300 -0.859 0.000 1.228 91 R HN -0.155 nan 8.270 nan 0.000 0.460 92 P HA 0.080 nan 4.420 nan 0.000 0.269 92 P C -0.692 176.308 177.300 -0.500 0.000 1.209 92 P CA 0.045 62.616 63.100 -0.882 0.000 0.776 92 P CB 0.836 31.978 31.700 -0.931 0.000 0.876 93 T N -1.801 112.593 114.554 -0.267 0.000 2.838 93 T HA 0.436 4.786 4.350 -0.001 0.000 0.292 93 T C -0.300 174.346 174.700 -0.090 0.000 1.113 93 T CA -0.788 61.207 62.100 -0.174 0.000 1.008 93 T CB 1.156 69.944 68.868 -0.132 0.000 1.259 93 T HN 0.471 nan 8.240 nan 0.000 0.520 94 D N 0.419 120.781 120.400 -0.062 0.000 3.452 94 D HA -0.223 4.417 4.640 -0.001 0.000 0.164 94 D C 1.177 177.482 176.300 0.008 0.000 1.074 94 D CA 1.672 55.662 54.000 -0.017 0.000 1.069 94 D CB -0.799 40.006 40.800 0.008 0.000 0.527 94 D HN 0.725 nan 8.370 nan 0.000 0.558 95 E N 0.285 120.527 120.200 0.069 0.000 2.058 95 E HA -0.134 4.215 4.350 -0.001 0.000 0.194 95 E C 1.911 178.581 176.600 0.117 0.000 0.997 95 E CA 1.070 57.562 56.400 0.153 0.000 0.801 95 E CB -0.310 29.549 29.700 0.265 0.000 0.746 95 E HN 0.369 nan 8.360 nan 0.000 0.450 96 L N 0.354 121.606 121.223 0.048 0.000 2.017 96 L HA -0.045 4.294 4.340 -0.001 0.000 0.208 96 L C 2.128 178.893 176.870 -0.175 0.000 1.073 96 L CA 2.395 57.119 54.840 -0.194 0.000 0.745 96 L CB -1.081 40.931 42.059 -0.078 0.000 0.894 96 L HN 0.203 nan 8.230 nan 0.000 0.432 97 G N -1.224 107.489 108.800 -0.145 0.000 2.442 97 G HA2 -0.251 3.708 3.960 -0.001 0.000 0.219 97 G HA3 -0.251 3.708 3.960 -0.001 0.000 0.219 97 G C 1.572 176.411 174.900 -0.101 0.000 1.141 97 G CA 0.842 45.837 45.100 -0.174 0.000 0.763 97 G HN 0.654 nan 8.290 nan 0.000 0.554 98 A N 1.010 123.791 122.820 -0.065 0.000 1.929 98 A HA 0.380 4.700 4.320 -0.001 0.000 0.216 98 A C 2.789 180.340 177.584 -0.055 0.000 1.176 98 A CA 1.997 54.007 52.037 -0.045 0.000 0.628 98 A CB -0.663 18.329 19.000 -0.014 0.000 0.816 98 A HN 0.714 nan 8.150 nan 0.000 0.444 99 A N -0.028 122.772 122.820 -0.034 0.000 1.930 99 A HA -0.041 4.278 4.320 -0.001 0.000 0.217 99 A C 2.094 179.733 177.584 0.091 0.000 1.175 99 A CA 1.420 53.462 52.037 0.008 0.000 0.627 99 A CB -0.559 18.450 19.000 0.015 0.000 0.815 99 A HN 0.483 nan 8.150 nan 0.000 0.443 100 I N -0.132 120.503 120.570 0.108 0.000 2.226 100 I HA -0.224 3.945 4.170 -0.001 0.000 0.245 100 I C 1.706 177.980 176.117 0.262 0.000 1.100 100 I CA 1.422 62.893 61.300 0.286 0.000 1.374 100 I CB -0.409 37.665 38.000 0.124 0.000 1.057 100 I HN 0.241 nan 8.210 nan 0.000 0.413 101 D N 0.433 120.879 120.400 0.077 0.000 2.144 101 D HA -0.206 4.433 4.640 -0.001 0.000 0.200 101 D C 2.002 178.285 176.300 -0.030 0.000 0.978 101 D CA 1.035 55.056 54.000 0.036 0.000 0.833 101 D CB -0.147 40.642 40.800 -0.018 0.000 0.961 101 D HN 0.405 nan 8.370 nan 0.000 0.470 102 E N -0.655 119.444 120.200 -0.168 0.000 2.072 102 E HA -0.139 4.210 4.350 -0.001 0.000 0.191 102 E C 1.172 177.499 176.600 -0.455 0.000 0.985 102 E CA 0.815 56.973 56.400 -0.404 0.000 0.801 102 E CB 0.019 29.288 29.700 -0.719 0.000 0.750 102 E HN 0.193 nan 8.360 nan 0.000 0.452 103 F N -1.559 118.383 119.950 -0.013 0.000 2.749 103 F HA 0.199 4.725 4.527 -0.001 0.000 0.300 103 F C 0.876 176.360 175.800 -0.527 0.000 1.103 103 F CA 0.159 58.004 58.000 -0.259 0.000 1.342 103 F CB 0.403 39.200 39.000 -0.338 0.000 1.098 103 F HN 0.013 nan 8.300 nan 0.000 0.586 104 F N -1.610 118.425 119.950 0.142 0.000 2.880 104 F HA 0.454 4.980 4.527 -0.001 0.000 0.346 104 F C 1.844 177.667 175.800 0.039 0.000 1.054 104 F CA 0.338 58.396 58.000 0.096 0.000 1.151 104 F CB 0.558 39.617 39.000 0.098 0.000 1.066 104 F HN -0.025 nan 8.300 nan 0.000 0.566 105 G N 0.713 109.607 108.800 0.156 0.000 2.420 105 G HA2 -0.214 3.745 3.960 -0.001 0.000 0.221 105 G HA3 -0.214 3.745 3.960 -0.001 0.000 0.221 105 G C 0.284 175.225 174.900 0.069 0.000 1.117 105 G CA 0.209 45.356 45.100 0.078 0.000 0.657 105 G HN 0.846 nan 8.290 nan 0.000 0.512 106 S N -1.458 114.301 115.700 0.100 0.000 2.615 106 S HA 0.604 5.073 4.470 -0.001 0.000 0.268 106 S C 0.247 174.885 174.600 0.065 0.000 1.146 106 S CA 0.372 58.610 58.200 0.064 0.000 0.818 106 S CB 0.964 64.179 63.200 0.026 0.000 1.111 106 S HN 1.345 nan 8.310 nan 0.000 0.465 107 F N 1.729 121.605 119.950 -0.123 0.000 2.134 107 F HA 0.029 4.556 4.527 -0.001 0.000 0.299 107 F C 1.566 177.235 175.800 -0.219 0.000 1.097 107 F CA 2.092 59.965 58.000 -0.213 0.000 1.264 107 F CB -0.631 38.200 39.000 -0.281 0.000 1.001 107 F HN 0.691 nan 8.300 nan 0.000 0.479 108 D N 0.112 120.345 120.400 -0.279 0.000 2.144 108 D HA -0.169 4.471 4.640 -0.001 0.000 0.199 108 D C 1.933 178.058 176.300 -0.292 0.000 0.984 108 D CA 1.152 54.933 54.000 -0.364 0.000 0.834 108 D CB -0.414 40.282 40.800 -0.173 0.000 0.955 108 D HN 0.257 nan 8.370 nan 0.000 0.465 109 N N -0.091 118.518 118.700 -0.151 0.000 2.142 109 N HA -0.101 4.639 4.740 -0.001 0.000 0.186 109 N C 1.679 177.143 175.510 -0.077 0.000 1.023 109 N CA 0.455 53.474 53.050 -0.053 0.000 0.852 109 N CB -0.301 38.221 38.487 0.060 0.000 0.998 109 N HN 0.177 nan 8.380 nan 0.000 0.424 110 M N 1.276 120.748 119.600 -0.213 0.000 2.117 110 M HA -0.112 4.367 4.480 -0.001 0.000 0.262 110 M C 1.859 177.970 176.300 -0.315 0.000 1.065 110 M CA 1.498 56.512 55.300 -0.476 0.000 1.114 110 M CB -0.382 31.753 32.600 -0.775 0.000 1.361 110 M HN 0.023 nan 8.290 nan 0.000 0.408 111 K N -0.121 119.972 120.400 -0.512 0.000 2.057 111 K HA -0.107 4.213 4.320 -0.001 0.000 0.207 111 K C 1.864 178.367 176.600 -0.161 0.000 1.049 111 K CA 1.526 57.472 56.287 -0.567 0.000 0.931 111 K CB -0.139 31.654 32.500 -1.178 0.000 0.714 111 K HN 0.368 nan 8.250 nan 0.000 0.440 112 A N 0.934 123.659 122.820 -0.158 0.000 1.898 112 A HA -0.221 4.099 4.320 -0.001 0.000 0.216 112 A C 2.100 179.721 177.584 0.060 0.000 1.181 112 A CA 1.632 53.647 52.037 -0.036 0.000 0.620 112 A CB -0.629 18.340 19.000 -0.052 0.000 0.819 112 A HN 0.552 nan 8.150 nan 0.000 0.442 113 Q N -1.800 118.047 119.800 0.078 0.000 2.079 113 Q HA -0.174 4.165 4.340 -0.001 0.000 0.200 113 Q C 1.856 177.956 176.000 0.166 0.000 0.974 113 Q CA 1.764 57.644 55.803 0.129 0.000 0.840 113 Q CB -0.262 28.591 28.738 0.192 0.000 0.898 113 Q HN 0.631 nan 8.270 nan 0.000 0.430 114 F N 0.668 120.664 119.950 0.076 0.000 2.134 114 F HA -0.173 4.354 4.527 -0.001 0.000 0.299 114 F C 2.133 178.018 175.800 0.141 0.000 1.097 114 F CA 1.876 59.956 58.000 0.135 0.000 1.264 114 F CB -0.398 38.761 39.000 0.266 0.000 1.001 114 F HN 0.030 nan 8.300 nan 0.000 0.479 115 T N 0.322 115.148 114.554 0.454 0.000 2.746 115 T HA -0.151 4.198 4.350 -0.001 0.000 0.267 115 T C 2.205 176.962 174.700 0.095 0.000 1.039 115 T CA 1.309 63.599 62.100 0.316 0.000 1.142 115 T CB -0.754 68.307 68.868 0.323 0.000 0.866 115 T HN 0.349 nan 8.240 nan 0.000 0.444 116 A N 1.401 124.263 122.820 0.071 0.000 1.902 116 A HA 0.167 4.487 4.320 -0.001 0.000 0.217 116 A C 2.620 180.191 177.584 -0.022 0.000 1.181 116 A CA 1.772 53.823 52.037 0.022 0.000 0.623 116 A CB -1.024 17.995 19.000 0.032 0.000 0.818 116 A HN 0.503 nan 8.150 nan 0.000 0.443 117 A N -0.329 122.457 122.820 -0.057 0.000 1.969 117 A HA 0.217 4.537 4.320 -0.001 0.000 0.218 117 A C 2.433 179.915 177.584 -0.171 0.000 1.169 117 A CA 1.899 53.867 52.037 -0.116 0.000 0.635 117 A CB -0.790 18.098 19.000 -0.185 0.000 0.810 117 A HN 0.955 nan 8.150 nan 0.000 0.445 118 A N -0.337 122.348 122.820 -0.225 0.000 1.872 118 A HA -0.035 4.284 4.320 -0.001 0.000 0.214 118 A C 2.395 179.890 177.584 -0.148 0.000 1.187 118 A CA 2.242 54.136 52.037 -0.239 0.000 0.614 118 A CB -1.169 17.664 19.000 -0.278 0.000 0.826 118 A HN 0.725 nan 8.150 nan 0.000 0.442 119 T N -3.453 111.041 114.554 -0.100 0.000 3.067 119 T HA 0.162 4.511 4.350 -0.001 0.000 0.261 119 T C 1.572 176.235 174.700 -0.061 0.000 1.110 119 T CA 1.198 63.248 62.100 -0.083 0.000 1.113 119 T CB -0.175 68.657 68.868 -0.059 0.000 0.917 119 T HN 0.353 nan 8.240 nan 0.000 0.499 120 G N 1.058 109.827 108.800 -0.051 0.000 2.985 120 G HA2 0.302 4.261 3.960 -0.001 0.000 0.209 120 G HA3 0.302 4.261 3.960 -0.001 0.000 0.209 120 G C 0.499 175.373 174.900 -0.042 0.000 1.165 120 G CA -0.552 44.526 45.100 -0.037 0.000 0.776 120 G HN 0.571 nan 8.290 nan 0.000 0.541 121 I N 1.101 121.640 120.570 -0.051 0.000 2.741 121 I HA -0.032 4.138 4.170 -0.001 0.000 0.288 121 I C 0.216 176.272 176.117 -0.102 0.000 1.192 121 I CA 0.473 61.738 61.300 -0.058 0.000 1.426 121 I CB 0.701 38.669 38.000 -0.054 0.000 1.367 121 I HN 0.117 nan 8.210 nan 0.000 0.563 122 Q N 5.821 125.528 119.800 -0.156 0.000 2.571 122 Q HA 0.501 4.840 4.340 -0.001 0.000 0.222 122 Q C 0.400 176.257 176.000 -0.238 0.000 1.167 122 Q CA -0.260 55.435 55.803 -0.179 0.000 0.966 122 Q CB 1.116 29.744 28.738 -0.183 0.000 1.274 122 Q HN 0.960 nan 8.270 nan 0.000 0.552 123 G N 0.591 109.265 108.800 -0.209 0.000 2.352 123 G HA2 -0.153 3.806 3.960 -0.001 0.000 0.324 123 G HA3 -0.153 3.806 3.960 -0.001 0.000 0.324 123 G C -0.735 173.969 174.900 -0.327 0.000 1.249 123 G CA -1.040 43.902 45.100 -0.263 0.000 1.053 123 G HN 0.361 nan 8.290 nan 0.000 0.492 124 S N -0.131 115.264 115.700 -0.508 0.000 2.592 124 S HA 0.758 5.227 4.470 -0.001 0.000 0.271 124 S C 0.767 175.060 174.600 -0.511 0.000 1.326 124 S CA 0.884 58.573 58.200 -0.852 0.000 1.024 124 S CB 1.090 63.192 63.200 -1.830 0.000 0.921 124 S HN 2.155 nan 8.310 nan 0.000 0.527 125 G N 0.349 108.926 108.800 -0.370 0.000 2.321 125 G HA2 0.483 4.443 3.960 -0.001 0.000 0.296 125 G HA3 0.483 4.443 3.960 -0.001 0.000 0.296 125 G C -2.607 172.314 174.900 0.035 0.000 1.287 125 G CA -0.902 44.260 45.100 0.102 0.000 0.846 125 G HN 0.557 nan 8.290 nan 0.000 0.508 126 W N -0.443 120.877 121.300 0.033 0.000 3.033 126 W HA 0.746 5.406 4.660 -0.001 0.000 0.336 126 W C 0.045 176.328 176.519 -0.394 0.000 1.173 126 W CA -0.469 56.758 57.345 -0.196 0.000 1.185 126 W CB 2.381 31.678 29.460 -0.271 0.000 1.425 126 W HN 0.914 nan 8.180 nan 0.000 0.536 127 A N 1.820 124.460 122.820 -0.300 0.000 2.276 127 A HA 0.743 5.063 4.320 -0.001 0.000 0.316 127 A C -0.618 176.620 177.584 -0.577 0.000 1.229 127 A CA -0.460 51.192 52.037 -0.642 0.000 0.851 127 A CB 1.307 19.649 19.000 -1.097 0.000 1.165 127 A HN 0.426 nan 8.150 nan 0.000 0.513 128 S N 1.647 117.035 115.700 -0.520 0.000 2.547 128 S HA 0.589 5.058 4.470 -0.001 0.000 0.281 128 S C -1.504 173.157 174.600 0.102 0.000 1.118 128 S CA -0.474 57.585 58.200 -0.234 0.000 0.947 128 S CB 1.026 63.771 63.200 -0.760 0.000 1.053 128 S HN 0.937 nan 8.310 nan 0.000 0.482 129 L N 6.559 127.987 121.223 0.342 0.000 2.262 129 L HA 0.747 5.086 4.340 -0.001 0.000 0.288 129 L C -0.546 176.497 176.870 0.289 0.000 1.035 129 L CA -0.296 54.768 54.840 0.374 0.000 0.820 129 L CB 1.053 43.354 42.059 0.404 0.000 1.204 129 L HN 0.567 nan 8.230 nan 0.000 0.424 130 V N 2.151 122.228 119.914 0.273 0.000 3.046 130 V HA 0.596 4.716 4.120 -0.001 0.000 0.316 130 V C -0.982 175.296 176.094 0.307 0.000 1.104 130 V CA -0.935 61.527 62.300 0.269 0.000 1.006 130 V CB 1.894 33.846 31.823 0.214 0.000 1.058 130 V HN 0.888 nan 8.190 nan 0.000 0.440 131 W N 3.091 124.476 121.300 0.142 0.000 2.361 131 W HA 0.500 5.160 4.660 -0.001 0.000 0.309 131 W C -1.139 175.414 176.519 0.056 0.000 1.122 131 W CA -0.162 57.255 57.345 0.120 0.000 1.208 131 W CB 1.702 31.259 29.460 0.162 0.000 1.246 131 W HN 0.907 nan 8.180 nan 0.000 0.490 132 D N 8.663 128.641 120.400 -0.703 0.000 2.428 132 D HA 0.185 4.824 4.640 -0.001 0.000 0.221 132 D C -1.254 174.546 176.300 -0.834 0.000 1.123 132 D CA -2.481 51.177 54.000 -0.570 0.000 0.869 132 D CB 1.716 42.244 40.800 -0.453 0.000 1.032 132 D HN 0.137 nan 8.370 nan 0.000 0.506 133 P HA -0.136 nan 4.420 nan 0.000 0.223 133 P C 1.398 178.627 177.300 -0.118 0.000 1.151 133 P CA 0.205 63.225 63.100 -0.132 0.000 0.787 133 P CB 0.546 32.303 31.700 0.094 0.000 0.788 134 L N 0.436 121.566 121.223 -0.155 0.000 2.068 134 L HA 0.223 4.562 4.340 -0.001 0.000 0.204 134 L C 2.377 179.163 176.870 -0.140 0.000 1.076 134 L CA 2.227 57.002 54.840 -0.108 0.000 0.753 134 L CB -1.550 40.455 42.059 -0.090 0.000 0.910 134 L HN -0.063 nan 8.230 nan 0.000 0.439 135 G N -1.779 106.883 108.800 -0.229 0.000 2.880 135 G HA2 -0.052 3.907 3.960 -0.001 0.000 0.209 135 G HA3 -0.052 3.907 3.960 -0.001 0.000 0.209 135 G C 0.258 174.976 174.900 -0.303 0.000 1.157 135 G CA -0.154 44.806 45.100 -0.233 0.000 0.779 135 G HN 0.254 nan 8.290 nan 0.000 0.539 136 K N 0.048 120.177 120.400 -0.452 0.000 3.419 136 K HA -0.182 4.138 4.320 -0.001 0.000 0.272 136 K C 0.303 176.445 176.600 -0.763 0.000 0.973 136 K CA 1.194 57.176 56.287 -0.508 0.000 0.749 136 K CB -1.512 30.997 32.500 0.014 0.000 1.403 136 K HN 0.885 nan 8.250 nan 0.000 0.456 137 R N -1.423 118.253 120.500 -1.373 0.000 2.747 137 R HA 0.626 4.965 4.340 -0.001 0.000 0.272 137 R C -0.593 175.035 176.300 -1.120 0.000 1.032 137 R CA -1.152 54.022 56.100 -1.544 0.000 0.896 137 R CB 1.120 30.643 30.300 -1.296 0.000 1.253 137 R HN 0.024 nan 8.270 nan 0.000 0.461 138 I N 1.396 121.426 120.570 -0.901 0.000 2.354 138 I HA 0.356 4.525 4.170 -0.001 0.000 0.292 138 I C -0.619 175.443 176.117 -0.093 0.000 0.989 138 I CA -0.689 60.555 61.300 -0.092 0.000 1.188 138 I CB 1.667 39.900 38.000 0.388 0.000 1.342 138 I HN 0.618 nan 8.210 nan 0.000 0.457 139 N N 2.688 121.425 118.700 0.062 0.000 2.469 139 N HA 0.579 5.319 4.740 -0.001 0.000 0.286 139 N C -0.977 174.719 175.510 0.309 0.000 1.275 139 N CA -0.802 52.316 53.050 0.114 0.000 0.790 139 N CB 2.127 40.605 38.487 -0.014 0.000 1.446 139 N HN 0.546 nan 8.380 nan 0.000 0.501 140 T N -0.748 113.990 114.554 0.308 0.000 2.824 140 T HA 0.648 4.998 4.350 -0.001 0.000 0.280 140 T C -0.544 174.221 174.700 0.110 0.000 0.995 140 T CA -0.696 61.551 62.100 0.245 0.000 1.009 140 T CB 0.531 69.557 68.868 0.263 0.000 0.955 140 T HN 0.190 nan 8.240 nan 0.000 0.452 141 L N 1.726 122.972 121.223 0.038 0.000 2.354 141 L HA 0.558 4.898 4.340 -0.001 0.000 0.264 141 L C -0.210 176.622 176.870 -0.064 0.000 1.008 141 L CA -0.992 53.874 54.840 0.044 0.000 0.819 141 L CB 2.605 44.786 42.059 0.203 0.000 1.339 141 L HN 0.687 nan 8.230 nan 0.000 0.420 142 Q N 2.002 121.816 119.800 0.022 0.000 2.456 142 Q HA 0.393 4.732 4.340 -0.001 0.000 0.252 142 Q C -1.439 174.660 176.000 0.164 0.000 1.042 142 Q CA -0.693 55.125 55.803 0.025 0.000 0.766 142 Q CB 0.832 29.607 28.738 0.062 0.000 1.196 142 Q HN 0.317 nan 8.270 nan 0.000 0.504 143 F N 2.391 122.346 119.950 0.008 0.000 2.429 143 F HA 0.236 4.763 4.527 -0.001 0.000 0.348 143 F C -0.033 175.894 175.800 0.212 0.000 1.109 143 F CA -0.550 57.461 58.000 0.019 0.000 1.232 143 F CB 0.222 39.291 39.000 0.115 0.000 1.157 143 F HN 0.387 nan 8.300 nan 0.000 0.564 144 Y N 1.794 122.246 120.300 0.254 0.000 2.341 144 Y HA 0.308 4.858 4.550 -0.001 0.000 0.337 144 Y C 0.797 176.800 175.900 0.172 0.000 1.014 144 Y CA -1.433 56.742 58.100 0.126 0.000 1.111 144 Y CB 0.453 38.941 38.460 0.047 0.000 1.194 144 Y HN 0.631 nan 8.280 nan 0.000 0.462 145 D N 0.393 120.945 120.400 0.252 0.000 3.996 145 D HA -0.326 4.313 4.640 -0.001 0.000 0.140 145 D C 0.776 177.435 176.300 0.599 0.000 0.829 145 D CA 2.236 56.404 54.000 0.279 0.000 1.111 145 D CB -0.611 40.373 40.800 0.305 0.000 0.516 145 D HN 0.918 nan 8.370 nan 0.000 0.517 146 H N -0.533 118.877 119.070 0.566 0.000 3.266 146 H HA 0.174 4.729 4.556 -0.001 0.000 0.246 146 H C 1.199 176.493 175.328 -0.057 0.000 0.998 146 H CA 0.531 56.718 56.048 0.230 0.000 1.152 146 H CB 0.642 30.326 29.762 -0.129 0.000 1.466 146 H HN 0.224 nan 8.280 nan 0.000 0.481 147 Q N 0.877 120.752 119.800 0.125 0.000 2.159 147 Q HA 0.188 4.527 4.340 -0.001 0.000 0.217 147 Q C -0.756 175.182 176.000 -0.103 0.000 0.818 147 Q CA -0.145 55.624 55.803 -0.056 0.000 1.008 147 Q CB 0.418 29.180 28.738 0.039 0.000 1.148 147 Q HN 0.232 nan 8.270 nan 0.000 0.491 148 N N 1.660 120.318 118.700 -0.071 0.000 2.335 148 N HA 0.260 4.999 4.740 -0.001 0.000 0.304 148 N C -0.424 174.911 175.510 -0.291 0.000 1.135 148 N CA -0.419 52.568 53.050 -0.105 0.000 0.817 148 N CB 1.019 39.546 38.487 0.067 0.000 1.294 148 N HN 0.231 nan 8.380 nan 0.000 0.497 149 N N -0.029 118.469 118.700 -0.335 0.000 2.814 149 N HA -0.168 4.571 4.740 -0.001 0.000 0.247 149 N C -1.440 173.915 175.510 -0.259 0.000 1.089 149 N CA 0.219 53.018 53.050 -0.418 0.000 0.682 149 N CB -0.983 36.933 38.487 -0.952 0.000 0.970 149 N HN 0.583 nan 8.380 nan 0.000 0.554 150 L N -2.533 118.541 121.223 -0.248 0.000 2.505 150 L HA 0.826 5.166 4.340 -0.001 0.000 0.259 150 L C -2.796 173.981 176.870 -0.153 0.000 0.952 150 L CA -1.450 53.269 54.840 -0.203 0.000 0.840 150 L CB 1.513 43.311 42.059 -0.436 0.000 1.358 150 L HN -0.250 nan 8.230 nan 0.000 0.409 151 P HA 0.500 nan 4.420 nan 0.000 0.278 151 P C -0.540 176.715 177.300 -0.075 0.000 1.238 151 P CA -0.267 62.788 63.100 -0.075 0.000 0.794 151 P CB 1.291 32.957 31.700 -0.056 0.000 0.955 152 A N 1.531 124.312 122.820 -0.064 0.000 2.445 152 A HA 0.472 4.792 4.320 -0.001 0.000 0.242 152 A C 1.400 178.964 177.584 -0.034 0.000 1.075 152 A CA 0.575 52.580 52.037 -0.053 0.000 0.777 152 A CB -0.927 18.048 19.000 -0.042 0.000 1.013 152 A HN 0.917 nan 8.150 nan 0.000 0.493 153 G N 0.921 109.710 108.800 -0.019 0.000 2.195 153 G HA2 -0.213 3.747 3.960 -0.001 0.000 0.246 153 G HA3 -0.213 3.747 3.960 -0.001 0.000 0.246 153 G C 0.506 175.425 174.900 0.031 0.000 0.984 153 G CA 0.336 45.441 45.100 0.008 0.000 0.633 153 G HN 1.224 nan 8.290 nan 0.000 0.525 154 S N 0.561 116.271 115.700 0.017 0.000 2.516 154 S HA 0.484 4.954 4.470 -0.001 0.000 0.282 154 S C 0.530 175.193 174.600 0.105 0.000 1.286 154 S CA 0.199 58.434 58.200 0.059 0.000 1.066 154 S CB 0.694 63.929 63.200 0.059 0.000 0.884 154 S HN 0.391 nan 8.310 nan 0.000 0.491 155 I N 6.172 126.848 120.570 0.177 0.000 2.328 155 I HA 0.280 4.449 4.170 -0.001 0.000 0.287 155 I C -2.087 174.158 176.117 0.214 0.000 1.012 155 I CA -2.528 58.887 61.300 0.192 0.000 1.195 155 I CB 1.475 39.624 38.000 0.248 0.000 1.350 155 I HN 0.332 nan 8.210 nan 0.000 0.464 156 P HA 0.110 nan 4.420 nan 0.000 0.271 156 P C 0.043 177.442 177.300 0.165 0.000 1.220 156 P CA 0.064 63.257 63.100 0.155 0.000 0.768 156 P CB 1.619 33.371 31.700 0.088 0.000 0.848 157 L N 2.278 123.623 121.223 0.203 0.000 2.515 157 L HA 0.297 4.636 4.340 -0.001 0.000 0.202 157 L C 0.732 177.710 176.870 0.179 0.000 1.056 157 L CA 0.345 55.314 54.840 0.215 0.000 0.847 157 L CB 0.049 42.281 42.059 0.289 0.000 1.131 157 L HN 0.269 nan 8.230 nan 0.000 0.484 158 L N 0.373 121.715 121.223 0.199 0.000 2.470 158 L HA 0.460 4.799 4.340 -0.001 0.000 0.268 158 L C -1.452 175.585 176.870 0.279 0.000 0.964 158 L CA -0.044 54.910 54.840 0.191 0.000 0.839 158 L CB 1.919 44.053 42.059 0.125 0.000 1.276 158 L HN 0.036 nan 8.230 nan 0.000 0.403 159 Q N 4.177 124.167 119.800 0.316 0.000 2.397 159 Q HA 0.633 4.972 4.340 -0.001 0.000 0.275 159 Q C -1.774 174.454 176.000 0.379 0.000 1.090 159 Q CA -1.013 54.976 55.803 0.310 0.000 0.809 159 Q CB 3.276 32.103 28.738 0.147 0.000 1.362 159 Q HN 0.588 nan 8.270 nan 0.000 0.431 160 L N 1.957 123.236 121.223 0.093 0.000 2.372 160 L HA 0.383 4.722 4.340 -0.001 0.000 0.274 160 L C -1.134 175.395 176.870 -0.568 0.000 0.988 160 L CA -0.403 54.177 54.840 -0.434 0.000 0.833 160 L CB 1.525 43.023 42.059 -0.934 0.000 1.236 160 L HN 0.480 nan 8.230 nan 0.000 0.410 161 D N 5.220 124.936 120.400 -1.140 0.000 2.358 161 D HA 0.135 4.774 4.640 -0.001 0.000 0.258 161 D C 0.413 176.290 176.300 -0.705 0.000 1.223 161 D CA 0.049 53.051 54.000 -1.664 0.000 0.886 161 D CB 0.847 40.523 40.800 -1.874 0.000 1.120 161 D HN 0.484 nan 8.370 nan 0.000 0.482 162 M N 2.926 122.172 119.600 -0.590 0.000 2.404 162 M HA 0.124 4.604 4.480 -0.001 0.000 0.271 162 M C -0.501 175.759 176.300 -0.067 0.000 1.128 162 M CA -0.481 54.722 55.300 -0.161 0.000 0.982 162 M CB -0.644 31.859 32.600 -0.161 0.000 1.445 162 M HN 0.327 nan 8.290 nan 0.000 0.495 163 W N 1.769 122.725 121.300 -0.575 0.000 2.158 163 W HA 0.086 4.746 4.660 -0.001 0.000 0.339 163 W C 1.504 177.591 176.519 -0.721 0.000 1.294 163 W CA 0.082 57.056 57.345 -0.618 0.000 1.231 163 W CB 0.363 29.269 29.460 -0.923 0.000 1.143 163 W HN 0.300 nan 8.180 nan 0.000 0.571 164 E N 0.471 120.386 120.200 -0.474 0.000 2.160 164 E HA -0.285 4.064 4.350 -0.001 0.000 0.195 164 E C 1.937 178.090 176.600 -0.745 0.000 0.991 164 E CA 1.614 57.524 56.400 -0.817 0.000 0.810 164 E CB -0.273 29.149 29.700 -0.463 0.000 0.742 164 E HN 0.637 nan 8.360 nan 0.000 0.466 165 H N -0.600 118.255 119.070 -0.357 0.000 2.518 165 H HA 0.124 4.680 4.556 -0.001 0.000 0.289 165 H C 1.791 176.864 175.328 -0.425 0.000 1.051 165 H CA 0.819 56.663 56.048 -0.341 0.000 1.280 165 H CB 0.007 29.518 29.762 -0.419 0.000 1.380 165 H HN 0.122 nan 8.280 nan 0.000 0.566 166 A N 0.964 123.479 122.820 -0.508 0.000 2.119 166 A HA 0.044 4.363 4.320 -0.001 0.000 0.216 166 A C 1.556 179.016 177.584 -0.206 0.000 1.152 166 A CA 0.896 52.748 52.037 -0.308 0.000 0.708 166 A CB -0.547 18.304 19.000 -0.248 0.000 0.805 166 A HN 0.623 nan 8.150 nan 0.000 0.460 167 F N -6.602 113.144 119.950 -0.341 0.000 2.938 167 F HA 0.354 4.881 4.527 -0.001 0.000 0.370 167 F C 1.392 177.176 175.800 -0.027 0.000 0.981 167 F CA -0.698 57.113 58.000 -0.315 0.000 1.108 167 F CB -0.175 38.267 39.000 -0.930 0.000 1.086 167 F HN -0.021 nan 8.300 nan 0.000 0.569 168 Y N 1.978 122.030 120.300 -0.414 0.000 2.151 168 Y HA -0.194 4.356 4.550 -0.001 0.000 0.284 168 Y C 2.184 178.082 175.900 -0.004 0.000 1.166 168 Y CA 2.463 60.464 58.100 -0.165 0.000 1.163 168 Y CB -0.279 38.012 38.460 -0.280 0.000 0.974 168 Y HN 0.152 nan 8.280 nan 0.000 0.511 169 L N -0.494 120.804 121.223 0.125 0.000 2.131 169 L HA -0.262 4.078 4.340 -0.001 0.000 0.210 169 L C 2.431 179.307 176.870 0.010 0.000 1.092 169 L CA 1.851 56.743 54.840 0.087 0.000 0.759 169 L CB -0.365 41.747 42.059 0.088 0.000 0.903 169 L HN 0.352 nan 8.230 nan 0.000 0.435 170 Q N -1.459 118.333 119.800 -0.014 0.000 2.387 170 Q HA -0.051 4.288 4.340 -0.001 0.000 0.212 170 Q C 1.497 177.296 176.000 -0.335 0.000 0.925 170 Q CA 0.457 56.147 55.803 -0.189 0.000 0.901 170 Q CB 0.317 28.904 28.738 -0.252 0.000 1.020 170 Q HN 0.442 nan 8.270 nan 0.000 0.545 171 Y N 0.329 120.661 120.300 0.053 0.000 2.458 171 Y HA 0.222 4.771 4.550 -0.001 0.000 0.256 171 Y C 0.466 176.316 175.900 -0.084 0.000 1.159 171 Y CA -0.202 57.920 58.100 0.036 0.000 1.261 171 Y CB 0.660 39.187 38.460 0.112 0.000 1.119 171 Y HN -0.012 nan 8.280 nan 0.000 0.524 172 K N 0.330 120.618 120.400 -0.187 0.000 1.844 172 K HA -0.318 4.002 4.320 -0.001 0.000 0.160 172 K C 0.970 177.184 176.600 -0.643 0.000 1.448 172 K CA 1.848 57.722 56.287 -0.688 0.000 0.446 172 K CB -1.472 30.837 32.500 -0.319 0.000 0.635 172 K HN 0.430 nan 8.250 nan 0.000 0.848 173 N N 0.954 119.474 118.700 -0.301 0.000 2.463 173 N HA -0.023 4.717 4.740 -0.001 0.000 0.181 173 N C 0.080 175.623 175.510 0.055 0.000 1.078 173 N CA 0.885 53.950 53.050 0.025 0.000 0.902 173 N CB 0.113 38.652 38.487 0.087 0.000 0.970 173 N HN 0.171 nan 8.380 nan 0.000 0.451 174 V N 3.080 123.006 119.914 0.020 0.000 2.149 174 V HA 0.028 4.147 4.120 -0.001 0.000 0.245 174 V C 1.664 177.696 176.094 -0.103 0.000 1.349 174 V CA -0.306 61.995 62.300 0.002 0.000 1.289 174 V CB -0.485 31.371 31.823 0.056 0.000 1.401 174 V HN 0.374 nan 8.190 nan 0.000 0.501 175 K N 1.886 122.137 120.400 -0.248 0.000 2.280 175 K HA -0.073 4.247 4.320 -0.001 0.000 0.202 175 K C 1.967 178.392 176.600 -0.291 0.000 1.047 175 K CA 1.479 57.441 56.287 -0.543 0.000 0.942 175 K CB -0.231 31.933 32.500 -0.561 0.000 0.739 175 K HN 0.518 nan 8.250 nan 0.000 0.457 176 G N 1.744 110.453 108.800 -0.152 0.000 2.408 176 G HA2 -0.234 3.726 3.960 -0.001 0.000 0.217 176 G HA3 -0.234 3.726 3.960 -0.001 0.000 0.217 176 G C 0.894 175.748 174.900 -0.077 0.000 1.150 176 G CA 0.943 45.993 45.100 -0.083 0.000 0.776 176 G HN 0.253 nan 8.290 nan 0.000 0.542 177 D N -0.705 119.649 120.400 -0.076 0.000 2.144 177 D HA -0.098 4.542 4.640 -0.001 0.000 0.200 177 D C 1.914 178.006 176.300 -0.346 0.000 0.978 177 D CA 0.623 54.589 54.000 -0.058 0.000 0.833 177 D CB -0.332 40.554 40.800 0.143 0.000 0.961 177 D HN 0.368 nan 8.370 nan 0.000 0.470 178 Y N 1.644 121.461 120.300 -0.804 0.000 2.145 178 Y HA -0.214 4.335 4.550 -0.001 0.000 0.286 178 Y C 2.078 177.744 175.900 -0.390 0.000 1.145 178 Y CA 1.090 58.576 58.100 -1.024 0.000 1.148 178 Y CB -0.519 37.439 38.460 -0.835 0.000 0.981 178 Y HN -0.184 nan 8.280 nan 0.000 0.507 179 V N 1.110 120.763 119.914 -0.434 0.000 2.343 179 V HA -0.304 3.816 4.120 -0.001 0.000 0.247 179 V C 2.328 178.411 176.094 -0.018 0.000 1.051 179 V CA 2.313 64.412 62.300 -0.334 0.000 1.036 179 V CB -0.641 31.097 31.823 -0.140 0.000 0.654 179 V HN 0.343 nan 8.190 nan 0.000 0.451 180 K N 0.076 120.518 120.400 0.070 0.000 2.057 180 K HA -0.133 4.186 4.320 -0.001 0.000 0.207 180 K C 2.447 179.164 176.600 0.195 0.000 1.049 180 K CA 1.739 58.158 56.287 0.221 0.000 0.931 180 K CB -0.326 32.258 32.500 0.140 0.000 0.714 180 K HN 0.377 nan 8.250 nan 0.000 0.440 181 S N 0.490 116.257 115.700 0.112 0.000 2.368 181 S HA -0.164 4.306 4.470 -0.001 0.000 0.224 181 S C 1.423 176.065 174.600 0.069 0.000 1.029 181 S CA 0.999 59.328 58.200 0.214 0.000 0.988 181 S CB -0.305 63.124 63.200 0.381 0.000 0.838 181 S HN 0.461 nan 8.310 nan 0.000 0.462 182 W N 1.315 122.470 121.300 -0.243 0.000 2.342 182 W HA -0.164 4.496 4.660 -0.001 0.000 0.297 182 W C 1.403 177.723 176.519 -0.332 0.000 1.213 182 W CA 1.112 58.243 57.345 -0.357 0.000 1.251 182 W CB -0.621 28.451 29.460 -0.647 0.000 1.136 182 W HN 0.341 nan 8.180 nan 0.000 0.526 183 W N 0.588 121.753 121.300 -0.224 0.000 2.364 183 W HA -0.211 4.449 4.660 -0.001 0.000 0.281 183 W C 2.020 178.274 176.519 -0.443 0.000 1.219 183 W CA 1.528 58.644 57.345 -0.383 0.000 1.220 183 W CB -0.885 28.519 29.460 -0.093 0.000 1.127 183 W HN -0.087 nan 8.180 nan 0.000 0.556 184 N N -0.369 118.166 118.700 -0.274 0.000 2.381 184 N HA -0.126 4.614 4.740 -0.001 0.000 0.182 184 N C 1.392 176.601 175.510 -0.501 0.000 1.025 184 N CA 1.655 54.423 53.050 -0.470 0.000 0.888 184 N CB -0.217 37.639 38.487 -1.052 0.000 0.965 184 N HN 0.078 nan 8.380 nan 0.000 0.438 185 V N -2.729 116.849 119.914 -0.561 0.000 3.376 185 V HA 0.317 4.437 4.120 -0.001 0.000 0.313 185 V C 0.302 176.042 176.094 -0.591 0.000 1.393 185 V CA -0.428 61.586 62.300 -0.477 0.000 1.125 185 V CB -0.398 31.220 31.823 -0.342 0.000 1.037 185 V HN -0.188 nan 8.190 nan 0.000 0.440 186 V N 2.597 122.041 119.914 -0.783 0.000 2.521 186 V HA 0.098 4.217 4.120 -0.001 0.000 0.286 186 V C 0.733 176.375 176.094 -0.753 0.000 1.034 186 V CA 0.285 62.002 62.300 -0.972 0.000 1.045 186 V CB 0.541 31.550 31.823 -1.357 0.000 0.974 186 V HN 0.738 nan 8.190 nan 0.000 0.480 187 N N 3.795 122.160 118.700 -0.559 0.000 2.602 187 N HA 0.114 4.853 4.740 -0.001 0.000 0.238 187 N C 0.531 175.869 175.510 -0.287 0.000 1.084 187 N CA -0.476 52.391 53.050 -0.306 0.000 0.952 187 N CB 0.268 38.670 38.487 -0.142 0.000 1.244 187 N HN 0.753 nan 8.380 nan 0.000 0.512 188 W N 1.766 123.024 121.300 -0.070 0.000 2.468 188 W HA -0.077 4.582 4.660 -0.001 0.000 0.262 188 W C 1.415 177.920 176.519 -0.023 0.000 1.241 188 W CA -0.239 57.075 57.345 -0.053 0.000 1.232 188 W CB 0.278 29.683 29.460 -0.093 0.000 1.124 188 W HN 0.541 nan 8.180 nan 0.000 0.597 189 D N -0.289 120.201 120.400 0.150 0.000 2.149 189 D HA -0.172 4.467 4.640 -0.001 0.000 0.201 189 D C 1.532 177.887 176.300 0.093 0.000 0.972 189 D CA 1.614 55.678 54.000 0.108 0.000 0.835 189 D CB -0.539 40.302 40.800 0.067 0.000 0.966 189 D HN 0.209 nan 8.370 nan 0.000 0.476 190 D N -0.042 120.395 120.400 0.061 0.000 2.117 190 D HA -0.112 4.527 4.640 -0.001 0.000 0.198 190 D C 1.977 178.330 176.300 0.088 0.000 0.982 190 D CA 0.738 54.772 54.000 0.058 0.000 0.828 190 D CB 0.230 41.049 40.800 0.031 0.000 0.967 190 D HN -0.085 nan 8.370 nan 0.000 0.464 191 V N 0.742 120.717 119.914 0.101 0.000 2.427 191 V HA -0.171 3.949 4.120 -0.001 0.000 0.248 191 V C 2.565 178.799 176.094 0.232 0.000 1.051 191 V CA 1.657 64.058 62.300 0.168 0.000 1.048 191 V CB -0.923 31.029 31.823 0.216 0.000 0.666 191 V HN 0.348 nan 8.190 nan 0.000 0.456 192 A N -0.113 122.844 122.820 0.227 0.000 1.933 192 A HA -0.170 4.150 4.320 -0.001 0.000 0.218 192 A C 2.154 179.861 177.584 0.206 0.000 1.175 192 A CA 1.965 54.143 52.037 0.235 0.000 0.628 192 A CB -0.491 18.615 19.000 0.177 0.000 0.814 192 A HN 0.455 nan 8.150 nan 0.000 0.444 193 L N -0.140 121.165 121.223 0.137 0.000 2.027 193 L HA -0.075 4.265 4.340 -0.001 0.000 0.206 193 L C 2.399 179.313 176.870 0.073 0.000 1.074 193 L CA 1.850 56.741 54.840 0.084 0.000 0.745 193 L CB -0.562 41.534 42.059 0.063 0.000 0.898 193 L HN 0.334 nan 8.230 nan 0.000 0.433 194 R N -1.525 119.040 120.500 0.107 0.000 2.096 194 R HA -0.188 4.152 4.340 -0.001 0.000 0.235 194 R C 2.213 178.575 176.300 0.103 0.000 1.127 194 R CA 1.684 57.843 56.100 0.098 0.000 0.968 194 R CB -0.649 29.727 30.300 0.126 0.000 0.861 194 R HN 0.387 nan 8.270 nan 0.000 0.440 195 F N 1.458 121.410 119.950 0.002 0.000 2.146 195 F HA -0.115 4.412 4.527 -0.001 0.000 0.298 195 F C 2.108 177.810 175.800 -0.163 0.000 1.096 195 F CA 1.309 59.271 58.000 -0.063 0.000 1.275 195 F CB -0.305 38.708 39.000 0.021 0.000 1.008 195 F HN -0.168 nan 8.300 nan 0.000 0.480 196 S N 0.122 115.688 115.700 -0.224 0.000 2.383 196 S HA -0.204 4.266 4.470 -0.001 0.000 0.229 196 S C 1.734 176.145 174.600 -0.315 0.000 1.030 196 S CA 1.743 59.751 58.200 -0.320 0.000 1.002 196 S CB -0.397 62.737 63.200 -0.109 0.000 0.829 196 S HN 0.559 nan 8.310 nan 0.000 0.467 197 E N 0.555 120.630 120.200 -0.209 0.000 2.400 197 E HA 0.217 4.566 4.350 -0.001 0.000 0.195 197 E C 2.014 178.492 176.600 -0.203 0.000 1.012 197 E CA 0.496 56.798 56.400 -0.164 0.000 0.875 197 E CB -0.022 29.632 29.700 -0.076 0.000 0.859 197 E HN 0.479 nan 8.360 nan 0.000 0.498 198 A N 1.962 124.609 122.820 -0.288 0.000 1.943 198 A HA -0.090 4.229 4.320 -0.001 0.000 0.213 198 A C 1.908 179.074 177.584 -0.697 0.000 1.181 198 A CA 0.361 52.210 52.037 -0.314 0.000 0.653 198 A CB -0.334 18.570 19.000 -0.159 0.000 0.833 198 A HN 0.140 nan 8.150 nan 0.000 0.451 199 R N -0.009 119.821 120.500 -1.115 0.000 2.858 199 R HA 0.188 4.527 4.340 -0.001 0.000 0.228 199 R C -0.579 175.441 176.300 -0.466 0.000 1.471 199 R CA 0.710 56.011 56.100 -1.332 0.000 1.342 199 R CB -0.604 28.755 30.300 -1.569 0.000 1.152 199 R HN 0.123 nan 8.270 nan 0.000 0.521 200 V N -0.117 119.643 119.914 -0.257 0.000 2.909 200 V HA 0.465 4.584 4.120 -0.001 0.000 0.362 200 V C 0.467 176.574 176.094 0.022 0.000 1.356 200 V CA 0.013 62.261 62.300 -0.086 0.000 1.195 200 V CB -0.484 31.277 31.823 -0.104 0.000 1.256 200 V HN 0.693 nan 8.190 nan 0.000 0.567 201 A N 0.000 122.901 122.820 0.136 0.000 2.254 201 A HA 0.000 4.319 4.320 -0.001 0.000 0.244 201 A CA 0.000 52.152 52.037 0.191 0.000 0.836 201 A CB 0.000 19.070 19.000 0.116 0.000 0.831 201 A HN 0.000 nan 8.150 nan 0.000 0.486