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 1bt8_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 0.000 177.552 177.584 -0.054 0.000 1.274 1 A CA 0.000 52.032 52.037 -0.009 0.000 0.836 1 A CB 0.000 19.009 19.000 0.015 0.000 0.831 2 V N 0.579 120.425 119.914 -0.113 0.000 2.488 2 V HA 0.011 4.130 4.120 -0.001 0.000 0.246 2 V C 0.408 176.229 176.094 -0.455 0.000 1.046 2 V CA 1.624 63.726 62.300 -0.329 0.000 1.053 2 V CB -0.723 30.801 31.823 -0.498 0.000 0.679 2 V HN 0.683 nan 8.190 nan 0.000 0.458 3 Y N 0.193 120.538 120.300 0.075 0.000 2.468 3 Y HA 0.615 5.164 4.550 -0.001 0.000 0.342 3 Y C 0.383 176.306 175.900 0.039 0.000 1.021 3 Y CA -0.925 57.245 58.100 0.117 0.000 1.079 3 Y CB 1.729 40.287 38.460 0.163 0.000 1.226 3 Y HN 0.046 nan 8.280 nan 0.000 0.460 4 T N -0.350 114.332 114.554 0.212 0.000 2.900 4 T HA 0.466 4.816 4.350 -0.001 0.000 0.303 4 T C -1.185 173.519 174.700 0.007 0.000 1.142 4 T CA -0.939 61.201 62.100 0.067 0.000 1.007 4 T CB 1.277 70.181 68.868 0.060 0.000 1.156 4 T HN 0.664 nan 8.240 nan 0.000 0.490 5 L N 3.751 124.920 121.223 -0.090 0.000 2.433 5 L HA 0.337 4.676 4.340 -0.001 0.000 0.275 5 L C -1.564 175.285 176.870 -0.035 0.000 1.128 5 L CA -1.611 53.118 54.840 -0.185 0.000 0.875 5 L CB 0.736 42.649 42.059 -0.243 0.000 1.171 5 L HN 0.624 nan 8.230 nan 0.000 0.463 6 P HA 0.112 nan 4.420 nan 0.000 0.274 6 P C -0.847 176.541 177.300 0.147 0.000 1.231 6 P CA -0.410 62.770 63.100 0.133 0.000 0.790 6 P CB 1.097 32.943 31.700 0.243 0.000 0.951 7 E N 1.038 121.265 120.200 0.045 0.000 2.283 7 E HA 0.283 4.632 4.350 -0.001 0.000 0.271 7 E C -0.276 176.172 176.600 -0.254 0.000 1.031 7 E CA -0.768 55.588 56.400 -0.073 0.000 0.868 7 E CB 0.639 30.285 29.700 -0.090 0.000 1.094 7 E HN 0.372 nan 8.360 nan 0.000 0.401 8 L N 5.128 126.011 121.223 -0.566 0.000 2.416 8 L HA 0.149 4.488 4.340 -0.001 0.000 0.272 8 L C -1.315 175.171 176.870 -0.640 0.000 1.161 8 L CA -1.274 53.096 54.840 -0.784 0.000 0.845 8 L CB 0.590 41.993 42.059 -1.094 0.000 1.119 8 L HN 0.583 nan 8.230 nan 0.000 0.464 9 P HA -0.007 nan 4.420 nan 0.000 0.249 9 P C -1.058 176.065 177.300 -0.294 0.000 1.241 9 P CA 0.661 63.527 63.100 -0.390 0.000 0.781 9 P CB 0.028 31.598 31.700 -0.217 0.000 1.088 10 Y N -3.053 117.144 120.300 -0.172 0.000 2.725 10 Y HA 0.611 5.161 4.550 -0.001 0.000 0.333 10 Y C -0.620 175.127 175.900 -0.256 0.000 1.242 10 Y CA -2.167 55.836 58.100 -0.161 0.000 1.059 10 Y CB -0.275 38.123 38.460 -0.104 0.000 1.306 10 Y HN -0.344 nan 8.280 nan 0.000 0.454 11 D N -0.571 119.861 120.400 0.053 0.000 2.358 11 D HA 0.162 4.801 4.640 -0.001 0.000 0.244 11 D C 0.352 176.648 176.300 -0.008 0.000 1.163 11 D CA -0.076 53.864 54.000 -0.099 0.000 0.945 11 D CB 0.552 41.336 40.800 -0.028 0.000 1.152 11 D HN 0.509 nan 8.370 nan 0.000 0.451 12 Y N 0.081 120.410 120.300 0.049 0.000 2.256 12 Y HA -0.125 4.425 4.550 -0.001 0.000 0.288 12 Y C 2.376 178.325 175.900 0.081 0.000 1.155 12 Y CA 1.360 59.495 58.100 0.058 0.000 1.203 12 Y CB -0.542 37.935 38.460 0.028 0.000 0.980 12 Y HN 0.361 nan 8.280 nan 0.000 0.530 13 S N -1.105 114.714 115.700 0.198 0.000 2.577 13 S HA 0.353 4.822 4.470 -0.001 0.000 0.219 13 S C 1.850 176.494 174.600 0.073 0.000 0.962 13 S CA 0.090 58.367 58.200 0.128 0.000 0.921 13 S CB -0.164 63.096 63.200 0.100 0.000 0.789 13 S HN 0.273 nan 8.310 nan 0.000 0.497 14 A N 1.816 124.666 122.820 0.051 0.000 2.067 14 A HA 0.244 4.563 4.320 -0.001 0.000 0.219 14 A C 1.899 179.438 177.584 -0.075 0.000 1.158 14 A CA 0.826 52.848 52.037 -0.025 0.000 0.661 14 A CB -0.577 18.393 19.000 -0.050 0.000 0.801 14 A HN 0.607 nan 8.150 nan 0.000 0.452 15 L N -0.335 120.854 121.223 -0.056 0.000 2.592 15 L HA 0.108 4.447 4.340 -0.001 0.000 0.227 15 L C 0.293 177.243 176.870 0.133 0.000 1.127 15 L CA -0.264 54.576 54.840 0.001 0.000 0.884 15 L CB -0.248 41.805 42.059 -0.010 0.000 1.065 15 L HN 0.371 nan 8.230 nan 0.000 0.457 16 E N 1.944 122.194 120.200 0.084 0.000 2.418 16 E HA -0.014 4.335 4.350 -0.001 0.000 0.261 16 E C -1.346 175.232 176.600 -0.037 0.000 1.070 16 E CA -1.080 55.346 56.400 0.043 0.000 0.931 16 E CB 0.555 30.271 29.700 0.026 0.000 0.954 16 E HN 0.013 nan 8.360 nan 0.000 0.439 17 P HA -0.063 nan 4.420 nan 0.000 0.249 17 P C 0.326 177.538 177.300 -0.146 0.000 1.229 17 P CA 0.725 63.705 63.100 -0.199 0.000 0.788 17 P CB 0.188 31.731 31.700 -0.261 0.000 1.072 18 Y N 1.039 121.422 120.300 0.138 0.000 2.145 18 Y HA -0.012 4.537 4.550 -0.001 0.000 0.286 18 Y C 1.697 177.794 175.900 0.327 0.000 1.145 18 Y CA 0.924 59.157 58.100 0.222 0.000 1.148 18 Y CB -0.463 38.087 38.460 0.150 0.000 0.981 18 Y HN -0.120 nan 8.280 nan 0.000 0.507 19 I N -0.379 120.429 120.570 0.397 0.000 2.468 19 I HA 0.142 4.311 4.170 -0.001 0.000 0.285 19 I C -0.198 176.078 176.117 0.265 0.000 1.039 19 I CA -0.884 60.659 61.300 0.404 0.000 1.074 19 I CB 1.702 39.979 38.000 0.462 0.000 1.228 19 I HN -0.169 nan 8.210 nan 0.000 0.436 20 S N 3.774 119.602 115.700 0.213 0.000 2.558 20 S HA 0.079 4.548 4.470 -0.001 0.000 0.288 20 S C 1.442 176.143 174.600 0.169 0.000 1.318 20 S CA 0.439 58.724 58.200 0.140 0.000 1.056 20 S CB 1.078 64.331 63.200 0.088 0.000 0.853 20 S HN 0.854 nan 8.310 nan 0.000 0.505 21 G N 2.769 111.650 108.800 0.136 0.000 2.471 21 G HA2 -0.123 3.836 3.960 -0.001 0.000 0.219 21 G HA3 -0.123 3.836 3.960 -0.001 0.000 0.219 21 G C 1.164 176.127 174.900 0.105 0.000 1.125 21 G CA 0.704 45.898 45.100 0.157 0.000 0.775 21 G HN 0.884 nan 8.290 nan 0.000 0.548 22 E N 0.120 120.368 120.200 0.080 0.000 2.072 22 E HA -0.061 4.288 4.350 -0.001 0.000 0.191 22 E C 2.346 178.990 176.600 0.072 0.000 0.985 22 E CA 0.521 56.949 56.400 0.046 0.000 0.801 22 E CB -0.155 29.570 29.700 0.041 0.000 0.750 22 E HN 0.491 nan 8.360 nan 0.000 0.452 23 I N 0.610 121.260 120.570 0.134 0.000 2.252 23 I HA -0.251 3.919 4.170 -0.001 0.000 0.245 23 I C 2.465 178.759 176.117 0.295 0.000 1.102 23 I CA 0.598 62.017 61.300 0.198 0.000 1.385 23 I CB -0.202 37.941 38.000 0.239 0.000 1.064 23 I HN 0.258 nan 8.210 nan 0.000 0.414 24 M N 0.087 119.865 119.600 0.297 0.000 2.117 24 M HA -0.233 4.246 4.480 -0.001 0.000 0.262 24 M C 2.201 178.591 176.300 0.149 0.000 1.065 24 M CA 1.710 57.217 55.300 0.344 0.000 1.114 24 M CB -1.179 31.641 32.600 0.367 0.000 1.361 24 M HN 0.285 nan 8.290 nan 0.000 0.408 25 E N 0.465 120.555 120.200 -0.184 0.000 2.047 25 E HA -0.140 4.210 4.350 -0.001 0.000 0.191 25 E C 2.176 178.663 176.600 -0.187 0.000 0.987 25 E CA 0.873 56.858 56.400 -0.691 0.000 0.799 25 E CB 0.056 29.345 29.700 -0.685 0.000 0.752 25 E HN 0.423 nan 8.360 nan 0.000 0.449 26 L N -0.221 121.003 121.223 0.000 0.000 2.056 26 L HA -0.180 4.159 4.340 -0.001 0.000 0.207 26 L C 2.625 179.674 176.870 0.299 0.000 1.078 26 L CA 1.454 56.356 54.840 0.104 0.000 0.749 26 L CB -0.556 41.577 42.059 0.124 0.000 0.901 26 L HN 0.342 nan 8.230 nan 0.000 0.433 27 H N -1.586 117.654 119.070 0.283 0.000 2.387 27 H HA -0.226 4.330 4.556 -0.001 0.000 0.299 27 H C 2.372 178.017 175.328 0.529 0.000 1.090 27 H CA 1.618 57.923 56.048 0.427 0.000 1.332 27 H CB 0.307 30.437 29.762 0.614 0.000 1.386 27 H HN 0.360 nan 8.280 nan 0.000 0.516 28 H N -0.445 118.854 119.070 0.381 0.000 2.344 28 H HA -0.088 4.467 4.556 -0.001 0.000 0.307 28 H C 1.698 177.125 175.328 0.166 0.000 1.057 28 H CA 1.376 57.582 56.048 0.263 0.000 1.373 28 H CB 0.064 29.774 29.762 -0.088 0.000 1.421 28 H HN 0.386 nan 8.280 nan 0.000 0.532 29 D N -0.174 120.264 120.400 0.063 0.000 2.178 29 D HA -0.107 4.532 4.640 -0.001 0.000 0.202 29 D C 1.898 178.142 176.300 -0.092 0.000 0.974 29 D CA 1.145 55.117 54.000 -0.047 0.000 0.841 29 D CB 0.366 41.166 40.800 -0.000 0.000 0.953 29 D HN 0.144 nan 8.370 nan 0.000 0.478 30 K N -0.843 119.519 120.400 -0.063 0.000 2.214 30 K HA 0.076 4.396 4.320 -0.001 0.000 0.210 30 K C 2.276 178.722 176.600 -0.256 0.000 1.036 30 K CA 0.565 56.752 56.287 -0.166 0.000 0.958 30 K CB -0.933 31.443 32.500 -0.207 0.000 0.973 30 K HN 0.315 nan 8.250 nan 0.000 0.466 31 H N 0.377 119.356 119.070 -0.152 0.000 2.270 31 H HA -0.113 4.442 4.556 -0.001 0.000 0.299 31 H C 2.247 177.283 175.328 -0.487 0.000 1.077 31 H CA 1.855 57.705 56.048 -0.330 0.000 1.294 31 H CB -0.281 29.335 29.762 -0.244 0.000 1.371 31 H HN 0.428 nan 8.280 nan 0.000 0.491 32 H N 0.910 119.891 119.070 -0.147 0.000 2.353 32 H HA -0.110 4.445 4.556 -0.001 0.000 0.300 32 H C 2.568 177.786 175.328 -0.182 0.000 1.090 32 H CA 1.326 57.322 56.048 -0.086 0.000 1.327 32 H CB 0.261 30.121 29.762 0.163 0.000 1.383 32 H HN 0.165 nan 8.280 nan 0.000 0.508 33 K N 0.422 120.755 120.400 -0.112 0.000 2.103 33 K HA -0.168 4.151 4.320 -0.001 0.000 0.207 33 K C 2.243 178.740 176.600 -0.171 0.000 1.048 33 K CA 1.109 57.289 56.287 -0.179 0.000 0.930 33 K CB -0.199 32.191 32.500 -0.184 0.000 0.716 33 K HN 0.328 nan 8.250 nan 0.000 0.444 34 A N 0.445 123.106 122.820 -0.265 0.000 1.902 34 A HA -0.160 4.159 4.320 -0.001 0.000 0.217 34 A C 1.812 179.282 177.584 -0.191 0.000 1.181 34 A CA 1.343 53.216 52.037 -0.274 0.000 0.623 34 A CB -0.808 17.953 19.000 -0.397 0.000 0.818 34 A HN 0.442 nan 8.150 nan 0.000 0.443 35 Y N -0.218 120.056 120.300 -0.043 0.000 2.293 35 Y HA -0.102 4.447 4.550 -0.001 0.000 0.291 35 Y C 2.522 178.362 175.900 -0.101 0.000 1.137 35 Y CA 0.775 58.831 58.100 -0.074 0.000 1.202 35 Y CB -0.967 37.407 38.460 -0.144 0.000 0.990 35 Y HN 0.094 nan 8.280 nan 0.000 0.537 36 V N 0.091 119.997 119.914 -0.015 0.000 2.358 36 V HA -0.238 3.881 4.120 -0.001 0.000 0.246 36 V C 1.823 177.912 176.094 -0.007 0.000 1.047 36 V CA 2.063 64.291 62.300 -0.120 0.000 1.035 36 V CB -0.496 31.199 31.823 -0.214 0.000 0.658 36 V HN 0.303 nan 8.190 nan 0.000 0.452 37 D N 0.703 121.096 120.400 -0.013 0.000 2.144 37 D HA -0.087 4.553 4.640 -0.001 0.000 0.200 37 D C 2.191 178.520 176.300 0.049 0.000 0.978 37 D CA 1.570 55.577 54.000 0.013 0.000 0.833 37 D CB -0.516 40.275 40.800 -0.015 0.000 0.961 37 D HN 0.469 nan 8.370 nan 0.000 0.470 38 G N 0.794 109.633 108.800 0.064 0.000 2.402 38 G HA2 -0.126 3.833 3.960 -0.001 0.000 0.216 38 G HA3 -0.126 3.833 3.960 -0.001 0.000 0.216 38 G C 1.721 176.688 174.900 0.112 0.000 1.162 38 G CA 1.042 46.206 45.100 0.106 0.000 0.777 38 G HN 0.378 nan 8.290 nan 0.000 0.539 39 A N 1.221 124.093 122.820 0.087 0.000 1.902 39 A HA -0.075 4.244 4.320 -0.001 0.000 0.217 39 A C 2.276 179.969 177.584 0.182 0.000 1.181 39 A CA 1.792 53.868 52.037 0.065 0.000 0.623 39 A CB -0.406 18.504 19.000 -0.150 0.000 0.818 39 A HN 0.335 nan 8.150 nan 0.000 0.443 40 N N -0.280 118.544 118.700 0.206 0.000 2.142 40 N HA -0.096 4.643 4.740 -0.001 0.000 0.186 40 N C 1.719 177.306 175.510 0.129 0.000 1.023 40 N CA 1.882 55.056 53.050 0.207 0.000 0.852 40 N CB -0.696 37.885 38.487 0.156 0.000 0.998 40 N HN 0.480 nan 8.380 nan 0.000 0.424 41 T N 1.165 115.780 114.554 0.101 0.000 2.777 41 T HA -0.028 4.321 4.350 -0.001 0.000 0.266 41 T C 2.005 176.754 174.700 0.082 0.000 1.040 41 T CA 1.240 63.386 62.100 0.076 0.000 1.141 41 T CB -0.294 68.612 68.868 0.064 0.000 0.868 41 T HN 0.312 nan 8.240 nan 0.000 0.444 42 A N 1.344 124.225 122.820 0.101 0.000 1.908 42 A HA -0.027 4.292 4.320 -0.001 0.000 0.218 42 A C 2.297 179.942 177.584 0.101 0.000 1.181 42 A CA 1.270 53.367 52.037 0.101 0.000 0.627 42 A CB -0.853 18.215 19.000 0.114 0.000 0.818 42 A HN 0.481 nan 8.150 nan 0.000 0.445 43 L N -0.674 120.622 121.223 0.121 0.000 2.093 43 L HA -0.155 4.184 4.340 -0.001 0.000 0.208 43 L C 1.987 178.904 176.870 0.078 0.000 1.085 43 L CA 1.303 56.210 54.840 0.113 0.000 0.755 43 L CB -0.661 41.482 42.059 0.140 0.000 0.904 43 L HN 0.315 nan 8.230 nan 0.000 0.435 44 D N 0.048 120.489 120.400 0.068 0.000 2.144 44 D HA -0.140 4.499 4.640 -0.001 0.000 0.200 44 D C 2.179 178.498 176.300 0.032 0.000 0.978 44 D CA 0.944 54.970 54.000 0.044 0.000 0.833 44 D CB -0.016 40.807 40.800 0.039 0.000 0.961 44 D HN 0.168 nan 8.370 nan 0.000 0.470 45 K N 0.505 120.928 120.400 0.039 0.000 2.103 45 K HA 0.017 4.336 4.320 -0.001 0.000 0.204 45 K C 2.387 178.997 176.600 0.018 0.000 1.052 45 K CA 0.158 56.459 56.287 0.024 0.000 0.945 45 K CB -0.413 32.107 32.500 0.034 0.000 0.722 45 K HN 0.248 nan 8.250 nan 0.000 0.443 46 L N 0.625 121.875 121.223 0.046 0.000 2.093 46 L HA -0.131 4.208 4.340 -0.001 0.000 0.208 46 L C 2.490 179.384 176.870 0.039 0.000 1.085 46 L CA 1.077 55.955 54.840 0.063 0.000 0.755 46 L CB -0.512 41.607 42.059 0.100 0.000 0.904 46 L HN 0.094 nan 8.230 nan 0.000 0.435 47 A N -0.431 122.409 122.820 0.033 0.000 1.930 47 A HA -0.241 4.078 4.320 -0.001 0.000 0.217 47 A C 2.284 179.857 177.584 -0.017 0.000 1.175 47 A CA 1.697 53.746 52.037 0.020 0.000 0.627 47 A CB -0.453 18.560 19.000 0.023 0.000 0.815 47 A HN 0.491 nan 8.150 nan 0.000 0.443 48 E N 0.249 120.432 120.200 -0.029 0.000 2.077 48 E HA -0.141 4.208 4.350 -0.001 0.000 0.193 48 E C 2.144 178.671 176.600 -0.121 0.000 0.989 48 E CA 1.112 57.479 56.400 -0.055 0.000 0.800 48 E CB -0.283 29.393 29.700 -0.040 0.000 0.746 48 E HN 0.487 nan 8.360 nan 0.000 0.452 49 A N 1.743 124.463 122.820 -0.167 0.000 1.865 49 A HA -0.197 4.122 4.320 -0.001 0.000 0.217 49 A C 2.261 179.496 177.584 -0.581 0.000 1.191 49 A CA 1.667 53.474 52.037 -0.384 0.000 0.623 49 A CB -0.576 18.195 19.000 -0.382 0.000 0.826 49 A HN 0.223 nan 8.150 nan 0.000 0.444 50 R N -0.797 119.505 120.500 -0.330 0.000 2.091 50 R HA -0.175 4.164 4.340 -0.001 0.000 0.238 50 R C 1.992 178.234 176.300 -0.096 0.000 1.136 50 R CA 1.626 57.649 56.100 -0.128 0.000 0.959 50 R CB -0.485 29.872 30.300 0.095 0.000 0.856 50 R HN 0.657 nan 8.270 nan 0.000 0.437 51 D N 0.661 121.009 120.400 -0.087 0.000 2.144 51 D HA -0.130 4.509 4.640 -0.001 0.000 0.199 51 D C 1.175 177.431 176.300 -0.073 0.000 0.984 51 D CA 1.320 55.287 54.000 -0.054 0.000 0.834 51 D CB 0.202 40.977 40.800 -0.041 0.000 0.955 51 D HN 0.124 nan 8.370 nan 0.000 0.465 52 K N -0.589 119.735 120.400 -0.127 0.000 2.393 52 K HA 0.388 4.707 4.320 -0.001 0.000 0.193 52 K C 0.823 177.343 176.600 -0.133 0.000 1.026 52 K CA 0.569 56.787 56.287 -0.116 0.000 1.064 52 K CB 0.523 32.949 32.500 -0.123 0.000 0.833 52 K HN 0.096 nan 8.250 nan 0.000 0.521 53 A N 2.519 125.216 122.820 -0.204 0.000 2.872 53 A HA -0.204 4.115 4.320 -0.001 0.000 0.273 53 A C -0.291 177.185 177.584 -0.179 0.000 1.442 53 A CA 1.251 53.207 52.037 -0.136 0.000 0.801 53 A CB -2.112 16.902 19.000 0.023 0.000 1.031 53 A HN 0.490 nan 8.150 nan 0.000 0.582 54 D N -1.289 118.872 120.400 -0.398 0.000 2.454 54 D HA 0.630 5.269 4.640 -0.001 0.000 0.247 54 D C -0.052 176.028 176.300 -0.367 0.000 1.129 54 D CA -0.481 53.377 54.000 -0.236 0.000 0.877 54 D CB 0.022 40.737 40.800 -0.141 0.000 1.082 54 D HN 0.169 nan 8.370 nan 0.000 0.537 55 F N 1.902 121.859 119.950 0.012 0.000 2.819 55 F HA 0.331 4.857 4.527 -0.001 0.000 0.294 55 F C 2.065 177.873 175.800 0.013 0.000 1.166 55 F CA -0.588 57.420 58.000 0.013 0.000 1.374 55 F CB 0.817 39.825 39.000 0.013 0.000 0.956 55 F HN 0.527 nan 8.300 nan 0.000 0.509 56 G N 0.490 109.356 108.800 0.110 0.000 2.442 56 G HA2 -0.175 3.785 3.960 -0.001 0.000 0.219 56 G HA3 -0.175 3.785 3.960 -0.001 0.000 0.219 56 G C 1.548 176.489 174.900 0.069 0.000 1.141 56 G CA 0.786 45.933 45.100 0.078 0.000 0.763 56 G HN 0.425 nan 8.290 nan 0.000 0.554 57 A N -0.216 122.640 122.820 0.061 0.000 2.532 57 A HA 0.497 4.816 4.320 -0.001 0.000 0.273 57 A C 1.737 179.368 177.584 0.077 0.000 1.342 57 A CA -0.315 51.755 52.037 0.054 0.000 0.929 57 A CB -0.140 18.880 19.000 0.034 0.000 1.051 57 A HN 0.261 nan 8.150 nan 0.000 0.521 58 I N 0.298 120.936 120.570 0.114 0.000 2.208 58 I HA -0.256 3.913 4.170 -0.001 0.000 0.245 58 I C 1.669 177.837 176.117 0.086 0.000 1.097 58 I CA 1.871 63.249 61.300 0.131 0.000 1.363 58 I CB -0.205 37.890 38.000 0.158 0.000 1.051 58 I HN 0.356 nan 8.210 nan 0.000 0.413 59 N N 0.576 119.315 118.700 0.065 0.000 2.223 59 N HA -0.202 4.538 4.740 -0.001 0.000 0.185 59 N C 1.833 177.372 175.510 0.048 0.000 1.016 59 N CA 1.163 54.242 53.050 0.049 0.000 0.863 59 N CB -0.358 38.151 38.487 0.036 0.000 0.983 59 N HN 0.453 nan 8.380 nan 0.000 0.429 60 K N 0.880 121.309 120.400 0.048 0.000 2.031 60 K HA 0.016 4.335 4.320 -0.001 0.000 0.205 60 K C 1.827 178.462 176.600 0.059 0.000 1.049 60 K CA 0.672 56.985 56.287 0.044 0.000 0.939 60 K CB -0.140 32.382 32.500 0.037 0.000 0.717 60 K HN 0.103 nan 8.250 nan 0.000 0.438 61 L N 1.171 122.435 121.223 0.068 0.000 2.046 61 L HA -0.164 4.175 4.340 -0.001 0.000 0.208 61 L C 2.460 179.382 176.870 0.087 0.000 1.077 61 L CA 1.120 56.008 54.840 0.079 0.000 0.747 61 L CB -0.447 41.662 42.059 0.084 0.000 0.896 61 L HN 0.218 nan 8.230 nan 0.000 0.432 62 E N 0.315 120.564 120.200 0.081 0.000 2.150 62 E HA -0.223 4.126 4.350 -0.001 0.000 0.193 62 E C 2.076 178.725 176.600 0.081 0.000 0.985 62 E CA 1.000 57.446 56.400 0.076 0.000 0.814 62 E CB 0.002 29.739 29.700 0.062 0.000 0.752 62 E HN 0.437 nan 8.360 nan 0.000 0.466 63 K N 0.718 121.167 120.400 0.082 0.000 2.116 63 K HA -0.105 4.214 4.320 -0.001 0.000 0.203 63 K C 1.478 178.168 176.600 0.150 0.000 1.052 63 K CA 1.003 57.350 56.287 0.099 0.000 0.952 63 K CB 0.217 32.757 32.500 0.067 0.000 0.729 63 K HN -0.124 nan 8.250 nan 0.000 0.446 64 D N 1.133 121.612 120.400 0.132 0.000 2.117 64 D HA -0.176 4.463 4.640 -0.001 0.000 0.197 64 D C 1.847 178.264 176.300 0.194 0.000 0.987 64 D CA 0.807 54.912 54.000 0.174 0.000 0.829 64 D CB -0.097 40.779 40.800 0.127 0.000 0.961 64 D HN 0.155 nan 8.370 nan 0.000 0.460 65 L N 0.959 122.264 121.223 0.137 0.000 2.005 65 L HA -0.048 4.291 4.340 -0.001 0.000 0.207 65 L C 2.164 179.082 176.870 0.080 0.000 1.072 65 L CA 1.956 56.858 54.840 0.104 0.000 0.744 65 L CB -0.913 41.201 42.059 0.092 0.000 0.895 65 L HN -0.025 nan 8.230 nan 0.000 0.433 66 A N -0.900 121.975 122.820 0.092 0.000 1.883 66 A HA -0.280 4.040 4.320 -0.001 0.000 0.217 66 A C 2.298 179.935 177.584 0.088 0.000 1.186 66 A CA 2.030 54.104 52.037 0.063 0.000 0.624 66 A CB -1.268 17.773 19.000 0.069 0.000 0.822 66 A HN 0.572 nan 8.150 nan 0.000 0.444 67 F N 1.386 121.366 119.950 0.051 0.000 2.075 67 F HA -0.188 4.339 4.527 -0.001 0.000 0.297 67 F C 2.165 178.001 175.800 0.060 0.000 1.113 67 F CA 2.163 60.230 58.000 0.110 0.000 1.218 67 F CB -0.278 38.827 39.000 0.175 0.000 0.984 67 F HN 0.210 nan 8.300 nan 0.000 0.472 68 N N 0.568 119.308 118.700 0.067 0.000 2.142 68 N HA -0.142 4.597 4.740 -0.001 0.000 0.186 68 N C 1.920 177.319 175.510 -0.185 0.000 1.023 68 N CA 1.356 54.384 53.050 -0.038 0.000 0.852 68 N CB -0.652 37.937 38.487 0.170 0.000 0.998 68 N HN 0.319 nan 8.380 nan 0.000 0.424 69 L N 1.477 122.601 121.223 -0.165 0.000 2.093 69 L HA 0.030 4.369 4.340 -0.001 0.000 0.208 69 L C 2.122 178.820 176.870 -0.287 0.000 1.085 69 L CA 1.334 56.023 54.840 -0.251 0.000 0.755 69 L CB -0.867 41.060 42.059 -0.220 0.000 0.904 69 L HN 0.073 nan 8.230 nan 0.000 0.435 70 A N -0.683 121.951 122.820 -0.309 0.000 1.969 70 A HA -0.006 4.313 4.320 -0.001 0.000 0.218 70 A C 2.316 179.518 177.584 -0.637 0.000 1.169 70 A CA 1.327 53.134 52.037 -0.385 0.000 0.635 70 A CB -1.413 17.419 19.000 -0.281 0.000 0.810 70 A HN 0.510 nan 8.150 nan 0.000 0.445 71 G N -1.289 106.943 108.800 -0.947 0.000 2.402 71 G HA2 -0.270 3.690 3.960 -0.001 0.000 0.216 71 G HA3 -0.270 3.690 3.960 -0.001 0.000 0.216 71 G C 1.575 176.007 174.900 -0.781 0.000 1.162 71 G CA 1.319 45.447 45.100 -1.620 0.000 0.777 71 G HN 0.656 nan 8.290 nan 0.000 0.539 72 H N 0.726 119.482 119.070 -0.524 0.000 2.321 72 H HA -0.016 4.540 4.556 -0.001 0.000 0.300 72 H C 2.588 177.811 175.328 -0.175 0.000 1.087 72 H CA 1.473 57.425 56.048 -0.160 0.000 1.319 72 H CB -0.519 29.180 29.762 -0.105 0.000 1.379 72 H HN 0.112 nan 8.280 nan 0.000 0.501 73 V N 1.268 120.994 119.914 -0.313 0.000 2.295 73 V HA -0.253 3.867 4.120 -0.001 0.000 0.246 73 V C 2.238 178.107 176.094 -0.375 0.000 1.049 73 V CA 2.009 64.105 62.300 -0.340 0.000 1.024 73 V CB -0.485 31.156 31.823 -0.303 0.000 0.648 73 V HN 0.472 nan 8.190 nan 0.000 0.447 74 N N -0.202 118.140 118.700 -0.597 0.000 2.120 74 N HA -0.149 4.590 4.740 -0.001 0.000 0.188 74 N C 1.746 176.756 175.510 -0.834 0.000 1.024 74 N CA 1.590 54.061 53.050 -0.964 0.000 0.852 74 N CB -0.456 36.984 38.487 -1.745 0.000 1.003 74 N HN 0.641 nan 8.380 nan 0.000 0.424 75 H N -0.418 118.291 119.070 -0.601 0.000 2.436 75 H HA 0.200 4.755 4.556 -0.001 0.000 0.294 75 H C 2.059 177.048 175.328 -0.565 0.000 1.048 75 H CA 1.121 56.774 56.048 -0.658 0.000 1.353 75 H CB 0.069 29.237 29.762 -0.990 0.000 1.414 75 H HN 0.081 nan 8.280 nan 0.000 0.536 76 S N -0.166 115.505 115.700 -0.048 0.000 2.370 76 S HA -0.140 4.329 4.470 -0.001 0.000 0.226 76 S C 2.314 176.979 174.600 0.109 0.000 1.033 76 S CA 1.257 59.581 58.200 0.207 0.000 1.011 76 S CB -0.217 63.086 63.200 0.173 0.000 0.852 76 S HN 0.167 nan 8.310 nan 0.000 0.457 77 V N 1.002 120.918 119.914 0.002 0.000 2.453 77 V HA -0.075 4.045 4.120 -0.001 0.000 0.247 77 V C 1.870 178.046 176.094 0.135 0.000 1.048 77 V CA 1.330 63.663 62.300 0.053 0.000 1.049 77 V CB -0.731 31.093 31.823 0.002 0.000 0.672 77 V HN 0.445 nan 8.190 nan 0.000 0.457 78 F N 0.348 120.230 119.950 -0.115 0.000 2.095 78 F HA -0.197 4.329 4.527 -0.001 0.000 0.298 78 F C 2.063 177.964 175.800 0.168 0.000 1.104 78 F CA 1.349 59.330 58.000 -0.032 0.000 1.232 78 F CB -0.587 38.278 39.000 -0.224 0.000 0.987 78 F HN 0.195 nan 8.300 nan 0.000 0.475 79 W N 0.655 122.057 121.300 0.169 0.000 2.354 79 W HA -0.189 4.470 4.660 -0.002 0.000 0.315 79 W C 2.449 179.014 176.519 0.078 0.000 1.206 79 W CA 0.957 58.343 57.345 0.069 0.000 1.290 79 W CB -0.535 28.991 29.460 0.110 0.000 1.152 79 W HN -0.145 nan 8.180 nan 0.000 0.489 80 K N 0.335 120.922 120.400 0.312 0.000 2.283 80 K HA -0.094 4.225 4.320 -0.001 0.000 0.202 80 K C 1.238 177.915 176.600 0.128 0.000 1.048 80 K CA 1.165 57.568 56.287 0.193 0.000 0.948 80 K CB -0.483 32.105 32.500 0.148 0.000 0.742 80 K HN 0.338 nan 8.250 nan 0.000 0.458 81 N N 0.046 118.811 118.700 0.109 0.000 2.550 81 N HA -0.014 4.725 4.740 -0.001 0.000 0.186 81 N C 0.059 175.512 175.510 -0.095 0.000 1.110 81 N CA 0.318 53.378 53.050 0.016 0.000 0.912 81 N CB 0.158 38.710 38.487 0.109 0.000 0.968 81 N HN 0.107 nan 8.380 nan 0.000 0.448 82 M N 0.203 119.796 119.600 -0.012 0.000 2.598 82 M HA 0.629 5.108 4.480 -0.001 0.000 0.317 82 M C -1.011 175.262 176.300 -0.045 0.000 1.179 82 M CA -0.663 54.573 55.300 -0.106 0.000 0.936 82 M CB 2.498 35.044 32.600 -0.090 0.000 1.713 82 M HN -0.175 nan 8.290 nan 0.000 0.460 83 A N 2.090 124.792 122.820 -0.197 0.000 2.604 83 A HA 0.826 5.145 4.320 -0.001 0.000 0.295 83 A C -2.990 174.451 177.584 -0.238 0.000 1.067 83 A CA -1.448 50.475 52.037 -0.190 0.000 0.683 83 A CB 1.177 20.136 19.000 -0.068 0.000 1.281 83 A HN 0.455 nan 8.150 nan 0.000 0.407 84 P HA 0.117 nan 4.420 nan 0.000 0.265 84 P C -0.510 176.746 177.300 -0.074 0.000 1.187 84 P CA 0.169 63.188 63.100 -0.135 0.000 0.766 84 P CB 0.374 32.019 31.700 -0.091 0.000 0.820 85 K N 2.669 123.057 120.400 -0.020 0.000 2.472 85 K HA 0.254 4.573 4.320 -0.001 0.000 0.280 85 K C 1.201 177.809 176.600 0.013 0.000 1.028 85 K CA 1.298 57.583 56.287 -0.004 0.000 1.045 85 K CB -1.036 31.543 32.500 0.131 0.000 0.902 85 K HN 0.691 nan 8.250 nan 0.000 0.478 86 G N 2.463 111.261 108.800 -0.003 0.000 2.175 86 G HA2 -0.245 3.715 3.960 -0.001 0.000 0.244 86 G HA3 -0.245 3.715 3.960 -0.001 0.000 0.244 86 G C 0.655 175.555 174.900 0.000 0.000 0.982 86 G CA 0.366 45.470 45.100 0.007 0.000 0.641 86 G HN 0.560 nan 8.290 nan 0.000 0.527 87 S N -0.079 115.615 115.700 -0.010 0.000 2.540 87 S HA 0.720 5.189 4.470 -0.001 0.000 0.218 87 S C 0.718 175.315 174.600 -0.004 0.000 0.977 87 S CA 1.061 59.257 58.200 -0.007 0.000 0.918 87 S CB 0.636 63.829 63.200 -0.012 0.000 0.806 87 S HN 1.744 nan 8.310 nan 0.000 0.496 88 A N 1.681 124.498 122.820 -0.005 0.000 2.609 88 A HA 0.739 5.059 4.320 -0.001 0.000 0.291 88 A C -3.165 174.440 177.584 0.035 0.000 1.096 88 A CA -1.693 50.351 52.037 0.012 0.000 0.684 88 A CB 0.159 19.154 19.000 -0.008 0.000 1.282 88 A HN 0.025 nan 8.150 nan 0.000 0.412 89 P HA 0.184 nan 4.420 nan 0.000 0.266 89 P C 0.092 177.465 177.300 0.123 0.000 1.195 89 P CA 0.122 63.258 63.100 0.059 0.000 0.768 89 P CB 0.581 32.308 31.700 0.046 0.000 0.838 90 E N 1.813 122.035 120.200 0.038 0.000 2.489 90 E HA 0.038 4.387 4.350 -0.001 0.000 0.193 90 E C 0.489 177.055 176.600 -0.057 0.000 1.057 90 E CA 0.549 56.982 56.400 0.055 0.000 0.866 90 E CB 0.324 30.030 29.700 0.010 0.000 0.916 90 E HN 0.378 nan 8.360 nan 0.000 0.500 91 R N 0.331 120.662 120.500 -0.282 0.000 2.643 91 R HA 0.287 4.626 4.340 -0.001 0.000 0.269 91 R C -2.869 172.883 176.300 -0.914 0.000 1.037 91 R CA -1.885 53.747 56.100 -0.779 0.000 0.894 91 R CB 1.989 31.948 30.300 -0.567 0.000 1.238 91 R HN -0.182 nan 8.270 nan 0.000 0.459 92 P HA 0.173 nan 4.420 nan 0.000 0.271 92 P C -1.118 175.860 177.300 -0.537 0.000 1.216 92 P CA 0.058 62.594 63.100 -0.939 0.000 0.776 92 P CB 1.054 32.066 31.700 -1.147 0.000 0.881 93 T N 0.751 115.128 114.554 -0.295 0.000 2.865 93 T HA 0.380 4.730 4.350 -0.001 0.000 0.294 93 T C -0.612 174.021 174.700 -0.112 0.000 1.119 93 T CA -0.532 61.450 62.100 -0.196 0.000 1.007 93 T CB 1.260 70.040 68.868 -0.147 0.000 1.225 93 T HN 0.466 nan 8.240 nan 0.000 0.515 94 D N 0.519 120.869 120.400 -0.083 0.000 3.639 94 D HA -0.187 4.452 4.640 -0.001 0.000 0.162 94 D C 1.246 177.537 176.300 -0.015 0.000 1.054 94 D CA 1.218 55.195 54.000 -0.037 0.000 1.085 94 D CB -0.750 40.042 40.800 -0.012 0.000 0.547 94 D HN 0.632 nan 8.370 nan 0.000 0.595 95 E N 0.289 120.513 120.200 0.041 0.000 2.058 95 E HA -0.095 4.254 4.350 -0.001 0.000 0.194 95 E C 2.018 178.684 176.600 0.110 0.000 0.997 95 E CA 1.168 57.638 56.400 0.117 0.000 0.801 95 E CB -0.324 29.491 29.700 0.193 0.000 0.746 95 E HN 0.389 nan 8.360 nan 0.000 0.450 96 L N 0.291 121.542 121.223 0.046 0.000 2.046 96 L HA -0.015 4.324 4.340 -0.001 0.000 0.208 96 L C 2.102 178.854 176.870 -0.196 0.000 1.077 96 L CA 2.303 57.033 54.840 -0.182 0.000 0.747 96 L CB -0.999 41.005 42.059 -0.092 0.000 0.896 96 L HN 0.201 nan 8.230 nan 0.000 0.432 97 G N -1.186 107.509 108.800 -0.175 0.000 2.422 97 G HA2 -0.240 3.719 3.960 -0.001 0.000 0.218 97 G HA3 -0.240 3.719 3.960 -0.001 0.000 0.218 97 G C 1.570 176.386 174.900 -0.140 0.000 1.146 97 G CA 0.771 45.738 45.100 -0.221 0.000 0.769 97 G HN 0.631 nan 8.290 nan 0.000 0.547 98 A N 1.000 123.764 122.820 -0.093 0.000 1.929 98 A HA 0.393 4.713 4.320 -0.001 0.000 0.216 98 A C 2.781 180.313 177.584 -0.086 0.000 1.176 98 A CA 1.943 53.937 52.037 -0.072 0.000 0.628 98 A CB -0.638 18.338 19.000 -0.041 0.000 0.816 98 A HN 0.695 nan 8.150 nan 0.000 0.444 99 A N 0.098 122.878 122.820 -0.067 0.000 1.898 99 A HA -0.060 4.259 4.320 -0.001 0.000 0.216 99 A C 2.083 179.669 177.584 0.003 0.000 1.181 99 A CA 1.458 53.458 52.037 -0.062 0.000 0.620 99 A CB -0.584 18.425 19.000 0.015 0.000 0.819 99 A HN 0.487 nan 8.150 nan 0.000 0.442 100 I N -0.149 120.462 120.570 0.068 0.000 2.286 100 I HA -0.226 3.944 4.170 -0.001 0.000 0.248 100 I C 1.678 177.942 176.117 0.244 0.000 1.115 100 I CA 1.410 62.870 61.300 0.268 0.000 1.392 100 I CB -0.433 37.637 38.000 0.117 0.000 1.065 100 I HN 0.226 nan 8.210 nan 0.000 0.418 101 D N 0.454 120.888 120.400 0.057 0.000 2.178 101 D HA -0.200 4.440 4.640 -0.001 0.000 0.202 101 D C 2.030 178.311 176.300 -0.032 0.000 0.974 101 D CA 1.006 55.022 54.000 0.027 0.000 0.841 101 D CB -0.111 40.672 40.800 -0.029 0.000 0.953 101 D HN 0.403 nan 8.370 nan 0.000 0.478 102 E N -0.780 119.314 120.200 -0.176 0.000 2.107 102 E HA -0.121 4.228 4.350 -0.001 0.000 0.191 102 E C 1.040 177.414 176.600 -0.376 0.000 0.982 102 E CA 0.707 56.885 56.400 -0.370 0.000 0.809 102 E CB 0.050 29.345 29.700 -0.675 0.000 0.756 102 E HN 0.180 nan 8.360 nan 0.000 0.459 103 F N -1.455 118.490 119.950 -0.008 0.000 2.749 103 F HA 0.210 4.737 4.527 -0.001 0.000 0.300 103 F C 0.760 176.227 175.800 -0.556 0.000 1.103 103 F CA 0.144 57.991 58.000 -0.256 0.000 1.342 103 F CB 0.414 39.228 39.000 -0.309 0.000 1.098 103 F HN 0.013 nan 8.300 nan 0.000 0.586 104 F N -1.673 118.375 119.950 0.164 0.000 2.925 104 F HA 0.444 4.970 4.527 -0.001 0.000 0.355 104 F C 1.808 177.642 175.800 0.055 0.000 1.073 104 F CA 0.282 58.350 58.000 0.114 0.000 1.127 104 F CB 0.539 39.610 39.000 0.118 0.000 1.123 104 F HN -0.029 nan 8.300 nan 0.000 0.551 105 G N 0.799 109.698 108.800 0.165 0.000 2.454 105 G HA2 -0.242 3.717 3.960 -0.001 0.000 0.225 105 G HA3 -0.242 3.717 3.960 -0.001 0.000 0.225 105 G C 0.339 175.285 174.900 0.078 0.000 1.138 105 G CA 0.322 45.476 45.100 0.089 0.000 0.667 105 G HN 0.867 nan 8.290 nan 0.000 0.512 106 S N -1.627 114.140 115.700 0.112 0.000 2.636 106 S HA 0.631 5.100 4.470 -0.001 0.000 0.268 106 S C 0.238 174.892 174.600 0.091 0.000 1.159 106 S CA 0.361 58.606 58.200 0.075 0.000 0.815 106 S CB 0.937 64.156 63.200 0.032 0.000 1.130 106 S HN 1.259 nan 8.310 nan 0.000 0.471 107 F N 1.604 121.478 119.950 -0.127 0.000 2.206 107 F HA 0.112 4.639 4.527 -0.001 0.000 0.298 107 F C 1.564 177.226 175.800 -0.231 0.000 1.090 107 F CA 1.655 59.522 58.000 -0.222 0.000 1.323 107 F CB -0.612 38.215 39.000 -0.289 0.000 1.028 107 F HN 0.652 nan 8.300 nan 0.000 0.492 108 D N 0.124 120.361 120.400 -0.271 0.000 2.144 108 D HA -0.161 4.478 4.640 -0.001 0.000 0.200 108 D C 1.900 178.041 176.300 -0.264 0.000 0.978 108 D CA 1.070 54.860 54.000 -0.349 0.000 0.833 108 D CB -0.415 40.276 40.800 -0.182 0.000 0.961 108 D HN 0.248 nan 8.370 nan 0.000 0.470 109 N N 0.151 118.776 118.700 -0.125 0.000 2.142 109 N HA -0.105 4.635 4.740 -0.001 0.000 0.186 109 N C 1.699 177.176 175.510 -0.054 0.000 1.023 109 N CA 0.435 53.467 53.050 -0.029 0.000 0.852 109 N CB -0.323 38.212 38.487 0.081 0.000 0.998 109 N HN 0.163 nan 8.380 nan 0.000 0.424 110 M N 1.331 120.821 119.600 -0.184 0.000 2.086 110 M HA -0.110 4.370 4.480 -0.001 0.000 0.261 110 M C 1.427 177.551 176.300 -0.295 0.000 1.067 110 M CA 1.591 56.610 55.300 -0.467 0.000 1.116 110 M CB -0.373 31.835 32.600 -0.653 0.000 1.348 110 M HN 0.006 nan 8.290 nan 0.000 0.407 111 K N -0.139 119.981 120.400 -0.467 0.000 2.057 111 K HA -0.098 4.221 4.320 -0.001 0.000 0.207 111 K C 2.046 178.578 176.600 -0.113 0.000 1.049 111 K CA 1.525 57.507 56.287 -0.509 0.000 0.931 111 K CB -0.277 31.568 32.500 -1.092 0.000 0.714 111 K HN 0.447 nan 8.250 nan 0.000 0.440 112 A N 1.275 124.016 122.820 -0.131 0.000 1.877 112 A HA -0.259 4.060 4.320 -0.001 0.000 0.216 112 A C 2.127 179.753 177.584 0.070 0.000 1.186 112 A CA 1.601 53.625 52.037 -0.021 0.000 0.620 112 A CB -0.575 18.402 19.000 -0.039 0.000 0.822 112 A HN 0.364 nan 8.150 nan 0.000 0.443 113 Q N -1.932 117.921 119.800 0.088 0.000 2.084 113 Q HA -0.170 4.169 4.340 -0.001 0.000 0.202 113 Q C 1.852 177.955 176.000 0.172 0.000 0.978 113 Q CA 1.712 57.596 55.803 0.135 0.000 0.844 113 Q CB -0.234 28.622 28.738 0.196 0.000 0.898 113 Q HN 0.659 nan 8.270 nan 0.000 0.426 114 F N 0.474 120.474 119.950 0.085 0.000 2.146 114 F HA -0.160 4.366 4.527 -0.001 0.000 0.298 114 F C 2.121 178.008 175.800 0.145 0.000 1.096 114 F CA 1.790 59.877 58.000 0.145 0.000 1.275 114 F CB -0.287 38.893 39.000 0.300 0.000 1.008 114 F HN 0.020 nan 8.300 nan 0.000 0.480 115 T N 0.300 115.107 114.554 0.423 0.000 2.777 115 T HA -0.143 4.206 4.350 -0.001 0.000 0.266 115 T C 2.216 176.962 174.700 0.077 0.000 1.040 115 T CA 1.261 63.530 62.100 0.282 0.000 1.141 115 T CB -0.756 68.291 68.868 0.299 0.000 0.868 115 T HN 0.342 nan 8.240 nan 0.000 0.444 116 A N 1.454 124.311 122.820 0.062 0.000 1.902 116 A HA 0.138 4.457 4.320 -0.001 0.000 0.217 116 A C 2.608 180.176 177.584 -0.025 0.000 1.181 116 A CA 1.814 53.862 52.037 0.018 0.000 0.623 116 A CB -1.015 18.004 19.000 0.032 0.000 0.818 116 A HN 0.509 nan 8.150 nan 0.000 0.443 117 A N -0.471 122.311 122.820 -0.062 0.000 1.969 117 A HA 0.269 4.588 4.320 -0.001 0.000 0.218 117 A C 2.413 179.891 177.584 -0.177 0.000 1.169 117 A CA 1.767 53.733 52.037 -0.119 0.000 0.635 117 A CB -0.744 18.150 19.000 -0.178 0.000 0.810 117 A HN 0.924 nan 8.150 nan 0.000 0.445 118 A N -0.171 122.510 122.820 -0.232 0.000 1.872 118 A HA -0.042 4.277 4.320 -0.001 0.000 0.214 118 A C 2.388 179.878 177.584 -0.157 0.000 1.187 118 A CA 2.234 54.120 52.037 -0.252 0.000 0.614 118 A CB -1.253 17.572 19.000 -0.291 0.000 0.826 118 A HN 0.688 nan 8.150 nan 0.000 0.442 119 T N -3.061 111.427 114.554 -0.110 0.000 3.055 119 T HA 0.140 4.489 4.350 -0.001 0.000 0.265 119 T C 1.499 176.162 174.700 -0.062 0.000 1.111 119 T CA 1.159 63.206 62.100 -0.088 0.000 1.118 119 T CB -0.240 68.591 68.868 -0.062 0.000 0.909 119 T HN 0.395 nan 8.240 nan 0.000 0.501 120 G N 0.955 109.724 108.800 -0.051 0.000 3.141 120 G HA2 0.351 4.310 3.960 -0.001 0.000 0.218 120 G HA3 0.351 4.310 3.960 -0.001 0.000 0.218 120 G C 0.397 175.279 174.900 -0.029 0.000 1.170 120 G CA -0.593 44.487 45.100 -0.032 0.000 0.769 120 G HN 0.554 nan 8.290 nan 0.000 0.546 121 I N 0.995 121.542 120.570 -0.038 0.000 2.598 121 I HA 0.024 4.193 4.170 -0.001 0.000 0.284 121 I C 0.181 176.252 176.117 -0.076 0.000 1.140 121 I CA 0.251 61.532 61.300 -0.032 0.000 1.420 121 I CB 0.915 38.897 38.000 -0.029 0.000 1.387 121 I HN 0.077 nan 8.210 nan 0.000 0.553 122 Q N 5.766 125.496 119.800 -0.117 0.000 2.571 122 Q HA 0.497 4.836 4.340 -0.001 0.000 0.222 122 Q C 0.402 176.275 176.000 -0.211 0.000 1.167 122 Q CA -0.251 55.462 55.803 -0.151 0.000 0.966 122 Q CB 1.047 29.692 28.738 -0.156 0.000 1.274 122 Q HN 0.962 nan 8.270 nan 0.000 0.552 123 G N 0.507 109.191 108.800 -0.193 0.000 2.352 123 G HA2 -0.151 3.809 3.960 -0.001 0.000 0.324 123 G HA3 -0.151 3.809 3.960 -0.001 0.000 0.324 123 G C -0.714 173.998 174.900 -0.314 0.000 1.249 123 G CA -1.007 43.942 45.100 -0.251 0.000 1.053 123 G HN 0.367 nan 8.290 nan 0.000 0.492 124 S N -0.200 115.204 115.700 -0.493 0.000 2.603 124 S HA 0.798 5.267 4.470 -0.001 0.000 0.268 124 S C 0.778 175.091 174.600 -0.479 0.000 1.317 124 S CA 0.932 58.629 58.200 -0.839 0.000 1.012 124 S CB 1.100 63.213 63.200 -1.812 0.000 0.926 124 S HN 2.237 nan 8.310 nan 0.000 0.539 125 G N 0.068 108.656 108.800 -0.353 0.000 2.323 125 G HA2 0.436 4.395 3.960 -0.001 0.000 0.291 125 G HA3 0.436 4.395 3.960 -0.001 0.000 0.291 125 G C -2.611 172.316 174.900 0.044 0.000 1.278 125 G CA -0.921 44.266 45.100 0.145 0.000 0.860 125 G HN 0.558 nan 8.290 nan 0.000 0.504 126 W N -0.528 120.809 121.300 0.062 0.000 3.031 126 W HA 0.762 5.421 4.660 -0.001 0.000 0.337 126 W C 0.005 176.300 176.519 -0.374 0.000 1.187 126 W CA -0.383 56.862 57.345 -0.167 0.000 1.166 126 W CB 2.339 31.673 29.460 -0.211 0.000 1.437 126 W HN 0.992 nan 8.180 nan 0.000 0.551 127 A N 1.765 124.415 122.820 -0.283 0.000 2.271 127 A HA 0.743 5.062 4.320 -0.001 0.000 0.317 127 A C -0.674 176.580 177.584 -0.551 0.000 1.245 127 A CA -0.466 51.193 52.037 -0.630 0.000 0.857 127 A CB 1.333 19.698 19.000 -1.059 0.000 1.175 127 A HN 0.415 nan 8.150 nan 0.000 0.512 128 S N 1.451 116.847 115.700 -0.507 0.000 2.548 128 S HA 0.697 5.166 4.470 -0.001 0.000 0.286 128 S C -1.564 173.104 174.600 0.113 0.000 1.098 128 S CA -0.461 57.604 58.200 -0.225 0.000 0.930 128 S CB 1.216 63.977 63.200 -0.732 0.000 1.070 128 S HN 0.997 nan 8.310 nan 0.000 0.480 129 L N 5.488 126.895 121.223 0.306 0.000 2.316 129 L HA 0.753 5.092 4.340 -0.001 0.000 0.280 129 L C -0.695 176.338 176.870 0.271 0.000 1.006 129 L CA -0.433 54.618 54.840 0.352 0.000 0.836 129 L CB 1.188 43.479 42.059 0.386 0.000 1.221 129 L HN 0.572 nan 8.230 nan 0.000 0.418 130 V N 1.866 121.934 119.914 0.255 0.000 3.046 130 V HA 0.614 4.733 4.120 -0.001 0.000 0.316 130 V C -1.004 175.278 176.094 0.313 0.000 1.104 130 V CA -0.880 61.575 62.300 0.259 0.000 1.006 130 V CB 1.946 33.886 31.823 0.196 0.000 1.058 130 V HN 0.891 nan 8.190 nan 0.000 0.440 131 W N 2.965 124.356 121.300 0.152 0.000 2.361 131 W HA 0.495 5.154 4.660 -0.001 0.000 0.309 131 W C -1.151 175.410 176.519 0.070 0.000 1.122 131 W CA -0.172 57.258 57.345 0.142 0.000 1.208 131 W CB 1.698 31.269 29.460 0.185 0.000 1.246 131 W HN 0.888 nan 8.180 nan 0.000 0.490 132 D N 7.818 127.734 120.400 -0.807 0.000 2.428 132 D HA 0.255 4.895 4.640 -0.001 0.000 0.221 132 D C -1.810 173.896 176.300 -0.990 0.000 1.123 132 D CA -2.495 51.098 54.000 -0.678 0.000 0.869 132 D CB 1.875 42.373 40.800 -0.503 0.000 1.032 132 D HN 0.072 nan 8.370 nan 0.000 0.506 133 P HA -0.067 nan 4.420 nan 0.000 0.221 133 P C 1.248 178.451 177.300 -0.162 0.000 1.150 133 P CA 0.181 63.147 63.100 -0.224 0.000 0.800 133 P CB 0.355 32.064 31.700 0.015 0.000 0.787 134 L N -0.389 120.720 121.223 -0.190 0.000 2.084 134 L HA 0.198 4.537 4.340 -0.001 0.000 0.202 134 L C 2.129 178.909 176.870 -0.151 0.000 1.074 134 L CA 2.120 56.884 54.840 -0.126 0.000 0.757 134 L CB -1.525 40.472 42.059 -0.104 0.000 0.918 134 L HN -0.070 nan 8.230 nan 0.000 0.444 135 G N -1.571 107.089 108.800 -0.233 0.000 2.985 135 G HA2 -0.058 3.902 3.960 -0.001 0.000 0.209 135 G HA3 -0.058 3.902 3.960 -0.001 0.000 0.209 135 G C 0.264 174.993 174.900 -0.285 0.000 1.165 135 G CA -0.128 44.837 45.100 -0.226 0.000 0.776 135 G HN 0.290 nan 8.290 nan 0.000 0.541 136 K N -0.108 120.041 120.400 -0.419 0.000 3.257 136 K HA -0.197 4.122 4.320 -0.001 0.000 0.270 136 K C 0.352 176.603 176.600 -0.581 0.000 0.984 136 K CA 1.251 57.285 56.287 -0.423 0.000 0.739 136 K CB -1.710 30.823 32.500 0.055 0.000 1.351 136 K HN 0.878 nan 8.250 nan 0.000 0.463 137 R N -1.517 118.305 120.500 -1.129 0.000 2.752 137 R HA 0.662 5.002 4.340 -0.001 0.000 0.271 137 R C -0.488 175.244 176.300 -0.947 0.000 1.026 137 R CA -1.155 54.153 56.100 -1.320 0.000 0.901 137 R CB 1.165 30.766 30.300 -1.166 0.000 1.243 137 R HN 0.015 nan 8.270 nan 0.000 0.463 138 I N 1.887 121.978 120.570 -0.798 0.000 2.336 138 I HA 0.354 4.524 4.170 -0.001 0.000 0.292 138 I C -0.591 175.491 176.117 -0.059 0.000 0.991 138 I CA -0.903 60.379 61.300 -0.031 0.000 1.227 138 I CB 1.430 39.690 38.000 0.433 0.000 1.366 138 I HN 0.514 nan 8.210 nan 0.000 0.466 139 N N 3.159 121.911 118.700 0.086 0.000 2.380 139 N HA 0.482 5.221 4.740 -0.001 0.000 0.290 139 N C -0.776 174.905 175.510 0.286 0.000 1.236 139 N CA -0.538 52.588 53.050 0.127 0.000 0.780 139 N CB 2.338 40.819 38.487 -0.009 0.000 1.438 139 N HN 0.546 nan 8.380 nan 0.000 0.491 140 T N -1.156 113.571 114.554 0.288 0.000 2.794 140 T HA 0.734 5.083 4.350 -0.001 0.000 0.280 140 T C -0.141 174.612 174.700 0.088 0.000 0.987 140 T CA -0.664 61.572 62.100 0.228 0.000 0.993 140 T CB 0.491 69.518 68.868 0.265 0.000 0.939 140 T HN 0.233 nan 8.240 nan 0.000 0.449 141 L N 2.111 123.336 121.223 0.003 0.000 2.341 141 L HA 0.570 4.910 4.340 -0.001 0.000 0.267 141 L C -0.073 176.719 176.870 -0.130 0.000 1.009 141 L CA -1.024 53.811 54.840 -0.007 0.000 0.819 141 L CB 2.493 44.634 42.059 0.137 0.000 1.323 141 L HN 0.689 nan 8.230 nan 0.000 0.425 142 Q N 2.047 121.823 119.800 -0.040 0.000 2.456 142 Q HA 0.377 4.716 4.340 -0.001 0.000 0.252 142 Q C -1.430 174.617 176.000 0.078 0.000 1.042 142 Q CA -0.700 55.077 55.803 -0.044 0.000 0.766 142 Q CB 0.749 29.485 28.738 -0.003 0.000 1.196 142 Q HN 0.327 nan 8.270 nan 0.000 0.504 143 F N 2.392 122.319 119.950 -0.039 0.000 2.471 143 F HA 0.208 4.734 4.527 -0.001 0.000 0.353 143 F C -0.014 175.878 175.800 0.154 0.000 1.113 143 F CA -0.472 57.520 58.000 -0.014 0.000 1.262 143 F CB 0.161 39.228 39.000 0.111 0.000 1.146 143 F HN 0.393 nan 8.300 nan 0.000 0.578 144 Y N 1.890 122.349 120.300 0.266 0.000 2.342 144 Y HA 0.292 4.842 4.550 -0.001 0.000 0.334 144 Y C 0.843 176.861 175.900 0.196 0.000 1.067 144 Y CA -1.393 56.791 58.100 0.141 0.000 1.128 144 Y CB 0.431 38.928 38.460 0.062 0.000 1.200 144 Y HN 0.636 nan 8.280 nan 0.000 0.464 145 D N 0.371 120.943 120.400 0.286 0.000 3.996 145 D HA -0.338 4.302 4.640 -0.001 0.000 0.140 145 D C 0.807 177.494 176.300 0.645 0.000 0.829 145 D CA 2.241 56.447 54.000 0.344 0.000 1.111 145 D CB -0.578 40.451 40.800 0.381 0.000 0.516 145 D HN 0.924 nan 8.370 nan 0.000 0.517 146 H N -0.495 118.927 119.070 0.586 0.000 3.091 146 H HA 0.164 4.719 4.556 -0.001 0.000 0.249 146 H C 1.127 176.409 175.328 -0.078 0.000 0.985 146 H CA 0.538 56.717 56.048 0.218 0.000 1.177 146 H CB 0.633 30.302 29.762 -0.155 0.000 1.456 146 H HN 0.208 nan 8.280 nan 0.000 0.467 147 Q N 0.940 120.814 119.800 0.123 0.000 2.155 147 Q HA 0.199 4.538 4.340 -0.001 0.000 0.220 147 Q C -0.838 175.108 176.000 -0.090 0.000 0.819 147 Q CA -0.210 55.559 55.803 -0.056 0.000 1.032 147 Q CB 0.334 29.096 28.738 0.040 0.000 1.151 147 Q HN 0.249 nan 8.270 nan 0.000 0.487 148 N N 1.364 120.026 118.700 -0.063 0.000 2.292 148 N HA 0.256 4.995 4.740 -0.001 0.000 0.303 148 N C -0.663 174.700 175.510 -0.244 0.000 1.140 148 N CA -0.570 52.439 53.050 -0.068 0.000 0.788 148 N CB 1.095 39.661 38.487 0.131 0.000 1.361 148 N HN 0.049 nan 8.380 nan 0.000 0.489 149 N N -0.186 118.353 118.700 -0.268 0.000 2.814 149 N HA -0.159 4.581 4.740 -0.001 0.000 0.247 149 N C -1.655 173.726 175.510 -0.215 0.000 1.089 149 N CA 0.585 53.423 53.050 -0.354 0.000 0.682 149 N CB -1.388 36.574 38.487 -0.875 0.000 0.970 149 N HN 0.620 nan 8.380 nan 0.000 0.554 150 L N -2.894 118.204 121.223 -0.209 0.000 2.505 150 L HA 0.905 5.244 4.340 -0.001 0.000 0.259 150 L C -2.437 174.357 176.870 -0.127 0.000 0.952 150 L CA -1.613 53.130 54.840 -0.163 0.000 0.840 150 L CB 1.463 43.292 42.059 -0.382 0.000 1.358 150 L HN -0.223 nan 8.230 nan 0.000 0.409 151 P HA 0.537 nan 4.420 nan 0.000 0.278 151 P C -0.588 176.673 177.300 -0.064 0.000 1.238 151 P CA -0.289 62.774 63.100 -0.062 0.000 0.794 151 P CB 1.292 32.963 31.700 -0.047 0.000 0.955 152 A N 1.437 124.223 122.820 -0.057 0.000 2.445 152 A HA 0.484 4.803 4.320 -0.001 0.000 0.242 152 A C 1.351 178.915 177.584 -0.033 0.000 1.075 152 A CA 0.507 52.515 52.037 -0.049 0.000 0.777 152 A CB -0.868 18.109 19.000 -0.039 0.000 1.013 152 A HN 0.926 nan 8.150 nan 0.000 0.493 153 G N 0.957 109.745 108.800 -0.020 0.000 2.175 153 G HA2 -0.202 3.757 3.960 -0.001 0.000 0.244 153 G HA3 -0.202 3.757 3.960 -0.001 0.000 0.244 153 G C 0.433 175.344 174.900 0.018 0.000 0.982 153 G CA 0.307 45.407 45.100 0.001 0.000 0.641 153 G HN 1.197 nan 8.290 nan 0.000 0.527 154 S N 0.483 116.191 115.700 0.013 0.000 2.510 154 S HA 0.526 4.996 4.470 -0.001 0.000 0.279 154 S C 0.528 175.187 174.600 0.099 0.000 1.284 154 S CA 0.072 58.303 58.200 0.053 0.000 1.059 154 S CB 0.884 64.124 63.200 0.067 0.000 0.901 154 S HN 0.371 nan 8.310 nan 0.000 0.491 155 I N 6.165 126.833 120.570 0.163 0.000 2.328 155 I HA 0.270 4.440 4.170 -0.001 0.000 0.287 155 I C -2.073 174.171 176.117 0.212 0.000 1.012 155 I CA -2.546 58.868 61.300 0.189 0.000 1.195 155 I CB 1.491 39.645 38.000 0.256 0.000 1.350 155 I HN 0.326 nan 8.210 nan 0.000 0.464 156 P HA 0.093 nan 4.420 nan 0.000 0.267 156 P C 0.073 177.472 177.300 0.165 0.000 1.209 156 P CA 0.100 63.289 63.100 0.148 0.000 0.763 156 P CB 1.515 33.262 31.700 0.079 0.000 0.816 157 L N 2.468 123.811 121.223 0.200 0.000 2.433 157 L HA 0.284 4.623 4.340 -0.001 0.000 0.200 157 L C 0.803 177.774 176.870 0.168 0.000 1.059 157 L CA 0.419 55.387 54.840 0.213 0.000 0.835 157 L CB -0.013 42.215 42.059 0.283 0.000 1.076 157 L HN 0.271 nan 8.230 nan 0.000 0.481 158 L N 0.361 121.694 121.223 0.182 0.000 2.470 158 L HA 0.445 4.785 4.340 -0.001 0.000 0.268 158 L C -1.355 175.673 176.870 0.263 0.000 0.964 158 L CA -0.076 54.867 54.840 0.172 0.000 0.839 158 L CB 1.853 43.961 42.059 0.081 0.000 1.276 158 L HN 0.031 nan 8.230 nan 0.000 0.403 159 Q N 4.173 124.154 119.800 0.302 0.000 2.394 159 Q HA 0.638 4.977 4.340 -0.001 0.000 0.273 159 Q C -1.756 174.444 176.000 0.334 0.000 1.089 159 Q CA -1.020 54.953 55.803 0.284 0.000 0.812 159 Q CB 3.288 32.098 28.738 0.119 0.000 1.353 159 Q HN 0.585 nan 8.270 nan 0.000 0.438 160 L N 1.802 123.056 121.223 0.051 0.000 2.404 160 L HA 0.368 4.707 4.340 -0.001 0.000 0.272 160 L C -1.211 175.288 176.870 -0.617 0.000 0.980 160 L CA -0.418 54.123 54.840 -0.499 0.000 0.836 160 L CB 1.633 43.099 42.059 -0.988 0.000 1.238 160 L HN 0.464 nan 8.230 nan 0.000 0.408 161 D N 5.202 124.872 120.400 -1.217 0.000 2.346 161 D HA 0.146 4.786 4.640 -0.001 0.000 0.260 161 D C 0.482 176.350 176.300 -0.720 0.000 1.252 161 D CA 0.024 53.008 54.000 -1.693 0.000 0.895 161 D CB 0.837 40.584 40.800 -1.755 0.000 1.097 161 D HN 0.473 nan 8.370 nan 0.000 0.489 162 M N 2.834 122.071 119.600 -0.605 0.000 2.419 162 M HA 0.123 4.602 4.480 -0.001 0.000 0.252 162 M C -0.464 175.804 176.300 -0.053 0.000 1.143 162 M CA -0.435 54.760 55.300 -0.176 0.000 0.985 162 M CB -0.665 31.828 32.600 -0.178 0.000 1.489 162 M HN 0.333 nan 8.290 nan 0.000 0.484 163 W N 1.671 122.629 121.300 -0.570 0.000 2.158 163 W HA 0.089 4.749 4.660 -0.001 0.000 0.339 163 W C 1.524 177.607 176.519 -0.727 0.000 1.294 163 W CA -0.029 56.946 57.345 -0.616 0.000 1.231 163 W CB 0.312 29.239 29.460 -0.887 0.000 1.143 163 W HN 0.293 nan 8.180 nan 0.000 0.571 164 E N 0.409 120.321 120.200 -0.480 0.000 2.209 164 E HA -0.276 4.073 4.350 -0.001 0.000 0.196 164 E C 1.914 178.039 176.600 -0.792 0.000 0.993 164 E CA 1.579 57.483 56.400 -0.826 0.000 0.819 164 E CB -0.253 29.135 29.700 -0.520 0.000 0.745 164 E HN 0.620 nan 8.360 nan 0.000 0.477 165 H N -0.633 118.211 119.070 -0.376 0.000 2.521 165 H HA 0.145 4.700 4.556 -0.001 0.000 0.286 165 H C 1.756 176.813 175.328 -0.452 0.000 1.034 165 H CA 0.851 56.679 56.048 -0.366 0.000 1.278 165 H CB -0.006 29.504 29.762 -0.420 0.000 1.386 165 H HN 0.110 nan 8.280 nan 0.000 0.567 166 A N 0.836 123.325 122.820 -0.552 0.000 2.167 166 A HA 0.074 4.393 4.320 -0.001 0.000 0.214 166 A C 1.393 178.866 177.584 -0.184 0.000 1.151 166 A CA 0.785 52.654 52.037 -0.280 0.000 0.735 166 A CB -0.574 18.319 19.000 -0.178 0.000 0.802 166 A HN 0.629 nan 8.150 nan 0.000 0.467 167 F N -6.939 112.815 119.950 -0.326 0.000 2.995 167 F HA 0.333 4.859 4.527 -0.001 0.000 0.382 167 F C 1.198 176.983 175.800 -0.026 0.000 1.019 167 F CA -0.727 57.100 58.000 -0.288 0.000 1.078 167 F CB -0.192 38.254 39.000 -0.925 0.000 1.192 167 F HN -0.042 nan 8.300 nan 0.000 0.553 168 Y N 2.010 122.014 120.300 -0.494 0.000 2.114 168 Y HA -0.147 4.403 4.550 -0.001 0.000 0.282 168 Y C 2.152 178.028 175.900 -0.041 0.000 1.165 168 Y CA 2.476 60.441 58.100 -0.224 0.000 1.148 168 Y CB -0.290 37.978 38.460 -0.321 0.000 0.972 168 Y HN 0.169 nan 8.280 nan 0.000 0.504 169 L N -0.395 120.868 121.223 0.067 0.000 2.265 169 L HA -0.249 4.090 4.340 -0.001 0.000 0.215 169 L C 2.397 179.246 176.870 -0.034 0.000 1.117 169 L CA 1.781 56.642 54.840 0.036 0.000 0.782 169 L CB -0.327 41.763 42.059 0.051 0.000 0.914 169 L HN 0.363 nan 8.230 nan 0.000 0.441 170 Q N -1.539 118.226 119.800 -0.059 0.000 2.462 170 Q HA -0.046 4.293 4.340 -0.001 0.000 0.224 170 Q C 1.519 177.305 176.000 -0.356 0.000 0.911 170 Q CA 0.391 56.058 55.803 -0.227 0.000 0.925 170 Q CB 0.314 28.868 28.738 -0.308 0.000 1.063 170 Q HN 0.424 nan 8.270 nan 0.000 0.572 171 Y N 0.323 120.656 120.300 0.055 0.000 2.449 171 Y HA 0.242 4.791 4.550 -0.001 0.000 0.254 171 Y C 0.475 176.335 175.900 -0.067 0.000 1.140 171 Y CA -0.052 58.076 58.100 0.046 0.000 1.272 171 Y CB 0.698 39.237 38.460 0.132 0.000 1.114 171 Y HN 0.005 nan 8.280 nan 0.000 0.525 172 K N 0.168 120.468 120.400 -0.166 0.000 1.957 172 K HA -0.313 4.006 4.320 -0.001 0.000 0.155 172 K C 0.902 177.224 176.600 -0.462 0.000 1.342 172 K CA 1.822 57.711 56.287 -0.663 0.000 0.382 172 K CB -1.500 30.785 32.500 -0.358 0.000 0.664 172 K HN 0.409 nan 8.250 nan 0.000 0.799 173 N N 1.055 119.644 118.700 -0.184 0.000 2.412 173 N HA -0.006 4.733 4.740 -0.001 0.000 0.184 173 N C -0.087 175.478 175.510 0.091 0.000 1.101 173 N CA 0.771 53.882 53.050 0.102 0.000 0.881 173 N CB 0.171 38.728 38.487 0.116 0.000 0.969 173 N HN 0.176 nan 8.380 nan 0.000 0.459 174 V N 2.261 122.207 119.914 0.054 0.000 2.302 174 V HA 0.086 4.205 4.120 -0.001 0.000 0.244 174 V C 1.322 177.363 176.094 -0.088 0.000 1.160 174 V CA -0.162 62.149 62.300 0.018 0.000 1.127 174 V CB -0.184 31.677 31.823 0.063 0.000 1.253 174 V HN 0.150 nan 8.190 nan 0.000 0.496 175 K N 3.262 123.551 120.400 -0.186 0.000 2.148 175 K HA -0.069 4.250 4.320 -0.001 0.000 0.204 175 K C 2.273 178.723 176.600 -0.250 0.000 1.050 175 K CA 1.256 57.303 56.287 -0.401 0.000 0.942 175 K CB -0.150 32.154 32.500 -0.328 0.000 0.724 175 K HN 0.756 nan 8.250 nan 0.000 0.446 176 G N 1.859 110.578 108.800 -0.135 0.000 2.440 176 G HA2 -0.268 3.691 3.960 -0.001 0.000 0.218 176 G HA3 -0.268 3.691 3.960 -0.001 0.000 0.218 176 G C 1.006 175.852 174.900 -0.091 0.000 1.154 176 G CA 1.084 46.136 45.100 -0.080 0.000 0.767 176 G HN 0.185 nan 8.290 nan 0.000 0.552 177 D N -0.729 119.606 120.400 -0.109 0.000 2.144 177 D HA -0.105 4.534 4.640 -0.001 0.000 0.200 177 D C 1.930 177.956 176.300 -0.457 0.000 0.978 177 D CA 0.720 54.640 54.000 -0.133 0.000 0.833 177 D CB -0.343 40.485 40.800 0.046 0.000 0.961 177 D HN 0.374 nan 8.370 nan 0.000 0.470 178 Y N 1.731 121.503 120.300 -0.879 0.000 2.114 178 Y HA -0.217 4.332 4.550 -0.001 0.000 0.284 178 Y C 2.120 177.797 175.900 -0.372 0.000 1.143 178 Y CA 1.128 58.631 58.100 -0.996 0.000 1.135 178 Y CB -0.549 37.447 38.460 -0.774 0.000 0.980 178 Y HN -0.187 nan 8.280 nan 0.000 0.499 179 V N 0.928 120.567 119.914 -0.457 0.000 2.515 179 V HA -0.269 3.850 4.120 -0.001 0.000 0.250 179 V C 2.424 178.494 176.094 -0.040 0.000 1.058 179 V CA 2.237 64.318 62.300 -0.365 0.000 1.064 179 V CB -0.725 30.989 31.823 -0.181 0.000 0.675 179 V HN 0.337 nan 8.190 nan 0.000 0.461 180 K N 0.023 120.451 120.400 0.047 0.000 2.097 180 K HA -0.129 4.190 4.320 -0.001 0.000 0.205 180 K C 2.339 179.057 176.600 0.198 0.000 1.050 180 K CA 1.556 57.971 56.287 0.213 0.000 0.938 180 K CB -0.117 32.460 32.500 0.129 0.000 0.718 180 K HN 0.422 nan 8.250 nan 0.000 0.442 181 S N -0.010 115.760 115.700 0.117 0.000 2.387 181 S HA -0.131 4.338 4.470 -0.001 0.000 0.226 181 S C 1.189 175.855 174.600 0.110 0.000 1.026 181 S CA 0.939 59.285 58.200 0.243 0.000 0.972 181 S CB -0.316 63.124 63.200 0.400 0.000 0.814 181 S HN 0.540 nan 8.310 nan 0.000 0.477 182 W N 1.292 122.468 121.300 -0.206 0.000 2.374 182 W HA -0.107 4.552 4.660 -0.001 0.000 0.288 182 W C 1.282 177.626 176.519 -0.291 0.000 1.218 182 W CA 0.876 58.032 57.345 -0.315 0.000 1.245 182 W CB -0.532 28.577 29.460 -0.586 0.000 1.126 182 W HN 0.334 nan 8.180 nan 0.000 0.545 183 W N 0.557 121.732 121.300 -0.209 0.000 2.392 183 W HA -0.163 4.496 4.660 -0.001 0.000 0.279 183 W C 1.970 178.249 176.519 -0.400 0.000 1.225 183 W CA 1.396 58.528 57.345 -0.356 0.000 1.233 183 W CB -0.755 28.651 29.460 -0.091 0.000 1.122 183 W HN -0.090 nan 8.180 nan 0.000 0.561 184 N N -0.328 118.229 118.700 -0.239 0.000 2.331 184 N HA -0.119 4.620 4.740 -0.001 0.000 0.180 184 N C 1.416 176.633 175.510 -0.488 0.000 1.019 184 N CA 1.534 54.325 53.050 -0.432 0.000 0.881 184 N CB -0.180 37.741 38.487 -0.943 0.000 0.972 184 N HN 0.044 nan 8.380 nan 0.000 0.435 185 V N -2.283 117.304 119.914 -0.546 0.000 3.444 185 V HA 0.300 4.419 4.120 -0.001 0.000 0.308 185 V C 0.284 176.053 176.094 -0.542 0.000 1.371 185 V CA -0.387 61.640 62.300 -0.456 0.000 1.141 185 V CB -0.457 31.170 31.823 -0.327 0.000 1.037 185 V HN -0.176 nan 8.190 nan 0.000 0.433 186 V N 2.535 122.031 119.914 -0.696 0.000 2.470 186 V HA 0.129 4.248 4.120 -0.001 0.000 0.276 186 V C 0.714 176.413 176.094 -0.658 0.000 1.040 186 V CA 0.167 61.943 62.300 -0.873 0.000 1.008 186 V CB 0.528 31.615 31.823 -1.227 0.000 0.990 186 V HN 0.718 nan 8.190 nan 0.000 0.477 187 N N 3.843 122.247 118.700 -0.494 0.000 2.555 187 N HA 0.106 4.845 4.740 -0.001 0.000 0.244 187 N C 0.527 175.884 175.510 -0.255 0.000 1.114 187 N CA -0.451 52.442 53.050 -0.261 0.000 0.963 187 N CB 0.266 38.680 38.487 -0.121 0.000 1.276 187 N HN 0.752 nan 8.380 nan 0.000 0.510 188 W N 1.788 123.047 121.300 -0.068 0.000 2.468 188 W HA -0.080 4.579 4.660 -0.001 0.000 0.262 188 W C 1.504 178.005 176.519 -0.030 0.000 1.241 188 W CA -0.196 57.114 57.345 -0.058 0.000 1.232 188 W CB 0.233 29.632 29.460 -0.102 0.000 1.124 188 W HN 0.537 nan 8.180 nan 0.000 0.597 189 D N -0.160 120.327 120.400 0.145 0.000 2.117 189 D HA -0.199 4.440 4.640 -0.001 0.000 0.198 189 D C 1.563 177.916 176.300 0.088 0.000 0.982 189 D CA 1.748 55.809 54.000 0.101 0.000 0.828 189 D CB -0.579 40.259 40.800 0.063 0.000 0.967 189 D HN 0.189 nan 8.370 nan 0.000 0.464 190 D N -0.315 120.120 120.400 0.058 0.000 2.117 190 D HA -0.109 4.530 4.640 -0.001 0.000 0.198 190 D C 1.961 178.311 176.300 0.082 0.000 0.982 190 D CA 0.741 54.775 54.000 0.057 0.000 0.828 190 D CB 0.219 41.040 40.800 0.035 0.000 0.967 190 D HN -0.061 nan 8.370 nan 0.000 0.464 191 V N 0.780 120.745 119.914 0.084 0.000 2.343 191 V HA -0.197 3.922 4.120 -0.001 0.000 0.247 191 V C 2.585 178.806 176.094 0.211 0.000 1.051 191 V CA 1.715 64.100 62.300 0.142 0.000 1.036 191 V CB -0.969 30.950 31.823 0.160 0.000 0.654 191 V HN 0.351 nan 8.190 nan 0.000 0.451 192 A N -0.102 122.845 122.820 0.211 0.000 1.933 192 A HA -0.188 4.132 4.320 -0.001 0.000 0.218 192 A C 2.159 179.862 177.584 0.198 0.000 1.175 192 A CA 2.041 54.211 52.037 0.222 0.000 0.628 192 A CB -0.528 18.570 19.000 0.164 0.000 0.814 192 A HN 0.458 nan 8.150 nan 0.000 0.444 193 L N -0.138 121.164 121.223 0.133 0.000 2.056 193 L HA -0.076 4.263 4.340 -0.001 0.000 0.207 193 L C 2.355 179.273 176.870 0.080 0.000 1.078 193 L CA 1.863 56.754 54.840 0.086 0.000 0.749 193 L CB -0.589 41.509 42.059 0.065 0.000 0.901 193 L HN 0.342 nan 8.230 nan 0.000 0.433 194 R N -1.630 118.938 120.500 0.114 0.000 2.115 194 R HA -0.154 4.185 4.340 -0.001 0.000 0.230 194 R C 2.177 178.551 176.300 0.124 0.000 1.111 194 R CA 1.459 57.625 56.100 0.109 0.000 0.976 194 R CB -0.561 29.817 30.300 0.131 0.000 0.870 194 R HN 0.375 nan 8.270 nan 0.000 0.445 195 F N 1.057 121.009 119.950 0.005 0.000 2.146 195 F HA -0.134 4.392 4.527 -0.001 0.000 0.298 195 F C 2.464 178.160 175.800 -0.173 0.000 1.096 195 F CA 1.487 59.450 58.000 -0.061 0.000 1.275 195 F CB -0.512 38.491 39.000 0.006 0.000 1.008 195 F HN -0.138 nan 8.300 nan 0.000 0.480 196 S N -0.218 115.344 115.700 -0.230 0.000 2.371 196 S HA -0.151 4.318 4.470 -0.001 0.000 0.224 196 S C 1.901 176.338 174.600 -0.272 0.000 1.029 196 S CA 1.381 59.380 58.200 -0.334 0.000 0.978 196 S CB -0.454 62.666 63.200 -0.133 0.000 0.833 196 S HN 0.581 nan 8.310 nan 0.000 0.466 197 E N 0.646 120.756 120.200 -0.149 0.000 2.347 197 E HA 0.040 4.389 4.350 -0.001 0.000 0.196 197 E C 2.082 178.611 176.600 -0.119 0.000 1.008 197 E CA 0.633 56.971 56.400 -0.103 0.000 0.852 197 E CB -0.169 29.509 29.700 -0.036 0.000 0.783 197 E HN 0.619 nan 8.360 nan 0.000 0.505 198 A N 1.892 124.603 122.820 -0.182 0.000 2.067 198 A HA -0.140 4.179 4.320 -0.001 0.000 0.219 198 A C 1.900 179.344 177.584 -0.234 0.000 1.158 198 A CA 1.023 52.964 52.037 -0.160 0.000 0.661 198 A CB -0.199 18.696 19.000 -0.174 0.000 0.801 198 A HN 0.237 nan 8.150 nan 0.000 0.452 199 R N -2.549 117.731 120.500 -0.367 0.000 2.519 199 R HA 0.390 4.729 4.340 -0.001 0.000 0.375 199 R C -0.383 175.796 176.300 -0.201 0.000 0.926 199 R CA 0.190 56.123 56.100 -0.278 0.000 1.166 199 R CB -0.433 29.586 30.300 -0.469 0.000 1.626 199 R HN 0.234 nan 8.270 nan 0.000 0.529 200 V N 1.666 121.467 119.914 -0.187 0.000 5.953 200 V HA -0.291 3.829 4.120 -0.001 0.000 0.213 200 V C 0.765 176.776 176.094 -0.139 0.000 0.673 200 V CA 1.139 63.361 62.300 -0.130 0.000 0.618 200 V CB -2.526 29.253 31.823 -0.073 0.000 0.533 200 V HN 0.954 nan 8.190 nan 0.000 0.447 201 A N 0.000 122.709 122.820 -0.185 0.000 2.254 201 A HA 0.000 4.319 4.320 -0.001 0.000 0.244 201 A CA 0.000 51.940 52.037 -0.162 0.000 0.836 201 A CB 0.000 18.944 19.000 -0.093 0.000 0.831 201 A HN 0.000 nan 8.150 nan 0.000 0.486