REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1ar4_1_B 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 0.000 177.537 177.584 -0.078 0.000 1.274 1 A CA 0.000 52.013 52.037 -0.040 0.000 0.836 1 A CB 0.000 18.985 19.000 -0.026 0.000 0.831 2 V N -0.496 119.330 119.914 -0.148 0.000 2.323 2 V HA 0.093 4.212 4.120 -0.003 0.000 0.244 2 V C 0.502 176.359 176.094 -0.394 0.000 1.041 2 V CA 1.740 63.844 62.300 -0.327 0.000 1.025 2 V CB -0.270 31.255 31.823 -0.497 0.000 0.656 2 V HN 0.490 nan 8.190 nan 0.000 0.451 3 Y N 0.327 120.637 120.300 0.016 0.000 2.393 3 Y HA 0.672 5.220 4.550 -0.004 0.000 0.341 3 Y C 0.192 176.054 175.900 -0.064 0.000 0.988 3 Y CA -0.938 57.167 58.100 0.009 0.000 1.078 3 Y CB 1.812 40.232 38.460 -0.067 0.000 1.203 3 Y HN -0.054 nan 8.280 nan 0.000 0.453 4 T N 3.890 118.528 114.554 0.139 0.000 2.893 4 T HA 0.375 4.723 4.350 -0.003 0.000 0.291 4 T C -0.865 173.841 174.700 0.011 0.000 1.028 4 T CA -0.803 61.320 62.100 0.040 0.000 0.995 4 T CB 1.392 70.297 68.868 0.061 0.000 1.051 4 T HN 0.500 nan 8.240 nan 0.000 0.470 5 L N 5.286 126.457 121.223 -0.087 0.000 2.385 5 L HA 0.304 4.642 4.340 -0.003 0.000 0.281 5 L C -1.719 175.138 176.870 -0.022 0.000 1.106 5 L CA -1.563 53.166 54.840 -0.184 0.000 0.856 5 L CB 0.752 42.663 42.059 -0.246 0.000 1.186 5 L HN 0.425 nan 8.230 nan 0.000 0.453 6 P HA 0.144 nan 4.420 nan 0.000 0.275 6 P C -0.863 176.557 177.300 0.201 0.000 1.228 6 P CA -0.366 62.833 63.100 0.165 0.000 0.786 6 P CB 1.010 32.873 31.700 0.270 0.000 0.927 7 E N 0.993 121.241 120.200 0.080 0.000 2.349 7 E HA 0.268 4.616 4.350 -0.003 0.000 0.265 7 E C 0.011 176.467 176.600 -0.239 0.000 1.064 7 E CA -0.828 55.537 56.400 -0.057 0.000 0.886 7 E CB 0.654 30.291 29.700 -0.106 0.000 1.036 7 E HN 0.393 nan 8.360 nan 0.000 0.413 8 L N 3.844 124.698 121.223 -0.616 0.000 2.453 8 L HA 0.054 4.392 4.340 -0.003 0.000 0.272 8 L C -1.148 175.322 176.870 -0.667 0.000 1.182 8 L CA -1.128 53.231 54.840 -0.801 0.000 0.858 8 L CB 0.273 41.684 42.059 -1.079 0.000 1.120 8 L HN 0.453 nan 8.230 nan 0.000 0.474 9 P HA -0.038 nan 4.420 nan 0.000 0.245 9 P C -0.997 176.082 177.300 -0.370 0.000 1.212 9 P CA 0.805 63.638 63.100 -0.445 0.000 0.774 9 P CB 0.042 31.576 31.700 -0.277 0.000 0.999 10 Y N -2.822 117.379 120.300 -0.166 0.000 2.689 10 Y HA 0.615 5.162 4.550 -0.004 0.000 0.333 10 Y C -0.428 175.322 175.900 -0.251 0.000 1.190 10 Y CA -2.522 55.486 58.100 -0.154 0.000 1.063 10 Y CB -0.349 38.055 38.460 -0.094 0.000 1.294 10 Y HN -0.357 nan 8.280 nan 0.000 0.466 11 D N -0.298 120.141 120.400 0.065 0.000 2.382 11 D HA 0.079 4.717 4.640 -0.003 0.000 0.240 11 D C 0.333 176.637 176.300 0.007 0.000 1.146 11 D CA 0.236 54.202 54.000 -0.056 0.000 0.897 11 D CB 0.500 41.311 40.800 0.017 0.000 1.197 11 D HN 0.531 nan 8.370 nan 0.000 0.432 12 Y N 0.332 120.658 120.300 0.045 0.000 2.256 12 Y HA -0.152 4.397 4.550 -0.002 0.000 0.288 12 Y C 2.380 178.324 175.900 0.074 0.000 1.155 12 Y CA 1.335 59.465 58.100 0.049 0.000 1.203 12 Y CB -0.344 38.123 38.460 0.011 0.000 0.980 12 Y HN 0.363 nan 8.280 nan 0.000 0.530 13 S N -1.218 114.599 115.700 0.195 0.000 2.577 13 S HA 0.363 4.832 4.470 -0.003 0.000 0.219 13 S C 1.795 176.431 174.600 0.061 0.000 0.962 13 S CA 0.051 58.323 58.200 0.119 0.000 0.921 13 S CB -0.067 63.188 63.200 0.092 0.000 0.789 13 S HN 0.271 nan 8.310 nan 0.000 0.497 14 A N 1.751 124.595 122.820 0.041 0.000 2.121 14 A HA 0.266 4.584 4.320 -0.003 0.000 0.218 14 A C 1.845 179.381 177.584 -0.079 0.000 1.154 14 A CA 0.778 52.799 52.037 -0.028 0.000 0.679 14 A CB -0.578 18.397 19.000 -0.043 0.000 0.795 14 A HN 0.612 nan 8.150 nan 0.000 0.458 15 L N -0.298 120.888 121.223 -0.062 0.000 2.607 15 L HA 0.125 4.463 4.340 -0.003 0.000 0.228 15 L C 0.199 177.133 176.870 0.107 0.000 1.123 15 L CA -0.249 54.593 54.840 0.004 0.000 0.890 15 L CB -0.236 41.819 42.059 -0.007 0.000 1.103 15 L HN 0.378 nan 8.230 nan 0.000 0.468 16 E N 1.953 122.171 120.200 0.030 0.000 2.390 16 E HA 0.028 4.376 4.350 -0.003 0.000 0.261 16 E C -1.384 175.071 176.600 -0.241 0.000 1.076 16 E CA -1.291 55.080 56.400 -0.048 0.000 0.905 16 E CB 0.621 30.304 29.700 -0.028 0.000 0.984 16 E HN -0.010 nan 8.360 nan 0.000 0.427 17 P HA -0.058 nan 4.420 nan 0.000 0.249 17 P C 0.235 177.420 177.300 -0.191 0.000 1.229 17 P CA 0.675 63.599 63.100 -0.293 0.000 0.788 17 P CB 0.175 31.704 31.700 -0.286 0.000 1.072 18 Y N 1.070 121.461 120.300 0.152 0.000 2.145 18 Y HA 0.011 4.560 4.550 -0.002 0.000 0.286 18 Y C 1.696 177.814 175.900 0.363 0.000 1.145 18 Y CA 0.727 58.976 58.100 0.249 0.000 1.148 18 Y CB -0.621 37.942 38.460 0.171 0.000 0.981 18 Y HN -0.123 nan 8.280 nan 0.000 0.507 19 I N 0.451 121.265 120.570 0.406 0.000 2.468 19 I HA 0.197 4.365 4.170 -0.003 0.000 0.285 19 I C -0.253 176.016 176.117 0.254 0.000 1.039 19 I CA -1.014 60.532 61.300 0.410 0.000 1.074 19 I CB 1.591 39.881 38.000 0.484 0.000 1.228 19 I HN -0.062 nan 8.210 nan 0.000 0.436 20 S N 3.552 119.368 115.700 0.194 0.000 2.573 20 S HA 0.139 4.607 4.470 -0.003 0.000 0.277 20 S C 1.341 176.038 174.600 0.162 0.000 1.346 20 S CA 0.047 58.322 58.200 0.126 0.000 1.034 20 S CB 1.413 64.655 63.200 0.069 0.000 0.879 20 S HN 0.846 nan 8.310 nan 0.000 0.528 21 G N 0.220 109.095 108.800 0.126 0.000 2.443 21 G HA2 -0.150 3.808 3.960 -0.003 0.000 0.219 21 G HA3 -0.150 3.808 3.960 -0.003 0.000 0.219 21 G C 1.169 176.138 174.900 0.116 0.000 1.131 21 G CA 0.675 45.864 45.100 0.148 0.000 0.775 21 G HN 0.905 nan 8.290 nan 0.000 0.547 22 E N 0.129 120.379 120.200 0.084 0.000 2.077 22 E HA -0.107 4.241 4.350 -0.003 0.000 0.193 22 E C 2.390 179.055 176.600 0.108 0.000 0.989 22 E CA 0.758 57.194 56.400 0.059 0.000 0.800 22 E CB -0.178 29.549 29.700 0.046 0.000 0.746 22 E HN 0.504 nan 8.360 nan 0.000 0.452 23 I N 0.476 121.145 120.570 0.166 0.000 2.202 23 I HA -0.263 3.905 4.170 -0.003 0.000 0.242 23 I C 2.484 178.820 176.117 0.365 0.000 1.091 23 I CA 0.648 62.094 61.300 0.244 0.000 1.368 23 I CB -0.223 37.934 38.000 0.263 0.000 1.058 23 I HN 0.260 nan 8.210 nan 0.000 0.410 24 M N 0.095 119.916 119.600 0.368 0.000 2.149 24 M HA -0.241 4.237 4.480 -0.003 0.000 0.261 24 M C 2.158 178.674 176.300 0.361 0.000 1.064 24 M CA 1.697 57.255 55.300 0.430 0.000 1.102 24 M CB -1.230 31.607 32.600 0.396 0.000 1.369 24 M HN 0.280 nan 8.290 nan 0.000 0.408 25 E N 0.422 120.709 120.200 0.146 0.000 2.028 25 E HA -0.141 4.208 4.350 -0.003 0.000 0.191 25 E C 2.176 178.799 176.600 0.040 0.000 0.988 25 E CA 0.953 57.249 56.400 -0.173 0.000 0.799 25 E CB 0.022 29.489 29.700 -0.389 0.000 0.755 25 E HN 0.416 nan 8.360 nan 0.000 0.447 26 L N -0.210 121.079 121.223 0.110 0.000 2.046 26 L HA -0.200 4.138 4.340 -0.003 0.000 0.208 26 L C 2.628 179.689 176.870 0.319 0.000 1.077 26 L CA 1.495 56.419 54.840 0.140 0.000 0.747 26 L CB -0.581 41.561 42.059 0.138 0.000 0.896 26 L HN 0.357 nan 8.230 nan 0.000 0.432 27 H N -1.455 117.831 119.070 0.361 0.000 2.321 27 H HA -0.253 4.302 4.556 -0.003 0.000 0.300 27 H C 2.389 178.065 175.328 0.579 0.000 1.087 27 H CA 1.895 58.263 56.048 0.534 0.000 1.319 27 H CB 0.291 30.491 29.762 0.729 0.000 1.379 27 H HN 0.364 nan 8.280 nan 0.000 0.501 28 H N -0.211 119.111 119.070 0.420 0.000 2.306 28 H HA -0.074 4.480 4.556 -0.003 0.000 0.307 28 H C 1.824 177.263 175.328 0.185 0.000 1.061 28 H CA 1.663 57.849 56.048 0.230 0.000 1.359 28 H CB 0.094 29.746 29.762 -0.183 0.000 1.407 28 H HN 0.299 nan 8.280 nan 0.000 0.517 29 D N 0.108 120.655 120.400 0.244 0.000 2.144 29 D HA -0.108 4.530 4.640 -0.003 0.000 0.200 29 D C 1.709 177.993 176.300 -0.026 0.000 0.978 29 D CA 1.003 55.063 54.000 0.099 0.000 0.833 29 D CB 0.166 41.009 40.800 0.072 0.000 0.961 29 D HN 0.340 nan 8.370 nan 0.000 0.470 30 K N -0.325 120.048 120.400 -0.045 0.000 2.157 30 K HA 0.086 4.404 4.320 -0.003 0.000 0.207 30 K C 2.185 178.624 176.600 -0.268 0.000 1.030 30 K CA 0.553 56.728 56.287 -0.187 0.000 0.965 30 K CB -0.998 31.330 32.500 -0.288 0.000 0.877 30 K HN 0.245 nan 8.250 nan 0.000 0.460 31 H N 0.312 119.315 119.070 -0.110 0.000 2.270 31 H HA -0.071 4.483 4.556 -0.003 0.000 0.299 31 H C 2.273 177.391 175.328 -0.350 0.000 1.077 31 H CA 2.164 58.050 56.048 -0.270 0.000 1.294 31 H CB -0.281 29.334 29.762 -0.245 0.000 1.371 31 H HN 0.413 nan 8.280 nan 0.000 0.491 32 H N 0.221 119.236 119.070 -0.093 0.000 2.352 32 H HA -0.172 4.382 4.556 -0.003 0.000 0.299 32 H C 2.222 177.467 175.328 -0.138 0.000 1.097 32 H CA 1.160 57.158 56.048 -0.082 0.000 1.311 32 H CB 0.238 30.064 29.762 0.105 0.000 1.377 32 H HN 0.045 nan 8.280 nan 0.000 0.504 33 K N 1.013 121.341 120.400 -0.119 0.000 2.103 33 K HA -0.112 4.206 4.320 -0.003 0.000 0.207 33 K C 2.148 178.637 176.600 -0.184 0.000 1.048 33 K CA 1.405 57.576 56.287 -0.192 0.000 0.930 33 K CB -0.564 31.838 32.500 -0.164 0.000 0.716 33 K HN 0.363 nan 8.250 nan 0.000 0.444 34 A N -0.454 122.208 122.820 -0.265 0.000 1.902 34 A HA -0.133 4.185 4.320 -0.003 0.000 0.217 34 A C 1.956 179.401 177.584 -0.232 0.000 1.181 34 A CA 1.551 53.415 52.037 -0.289 0.000 0.623 34 A CB -0.882 17.871 19.000 -0.411 0.000 0.818 34 A HN 0.422 nan 8.150 nan 0.000 0.443 35 Y N -0.322 119.954 120.300 -0.040 0.000 2.293 35 Y HA -0.081 4.467 4.550 -0.003 0.000 0.291 35 Y C 2.506 178.331 175.900 -0.125 0.000 1.137 35 Y CA 0.753 58.805 58.100 -0.080 0.000 1.202 35 Y CB -0.887 37.486 38.460 -0.146 0.000 0.990 35 Y HN 0.090 nan 8.280 nan 0.000 0.537 36 V N 0.067 119.943 119.914 -0.064 0.000 2.307 36 V HA -0.240 3.878 4.120 -0.003 0.000 0.245 36 V C 1.862 177.906 176.094 -0.083 0.000 1.045 36 V CA 2.045 64.202 62.300 -0.238 0.000 1.024 36 V CB -0.488 31.134 31.823 -0.335 0.000 0.651 36 V HN 0.304 nan 8.190 nan 0.000 0.449 37 D N 0.776 121.142 120.400 -0.056 0.000 2.117 37 D HA -0.110 4.528 4.640 -0.003 0.000 0.197 37 D C 2.212 178.533 176.300 0.035 0.000 0.987 37 D CA 1.678 55.671 54.000 -0.013 0.000 0.829 37 D CB -0.599 40.184 40.800 -0.029 0.000 0.961 37 D HN 0.467 nan 8.370 nan 0.000 0.460 38 G N 0.726 109.558 108.800 0.053 0.000 2.422 38 G HA2 -0.154 3.804 3.960 -0.003 0.000 0.218 38 G HA3 -0.154 3.804 3.960 -0.003 0.000 0.218 38 G C 1.703 176.674 174.900 0.117 0.000 1.146 38 G CA 1.126 46.293 45.100 0.110 0.000 0.769 38 G HN 0.392 nan 8.290 nan 0.000 0.547 39 A N 1.119 123.988 122.820 0.082 0.000 1.898 39 A HA -0.044 4.274 4.320 -0.003 0.000 0.216 39 A C 2.289 180.014 177.584 0.234 0.000 1.181 39 A CA 1.692 53.779 52.037 0.083 0.000 0.620 39 A CB -0.370 18.525 19.000 -0.174 0.000 0.819 39 A HN 0.329 nan 8.150 nan 0.000 0.442 40 N N -0.170 118.665 118.700 0.226 0.000 2.142 40 N HA -0.102 4.636 4.740 -0.003 0.000 0.186 40 N C 1.743 177.325 175.510 0.120 0.000 1.023 40 N CA 1.924 55.090 53.050 0.193 0.000 0.852 40 N CB -0.757 37.798 38.487 0.115 0.000 0.998 40 N HN 0.459 nan 8.380 nan 0.000 0.424 41 T N 1.289 115.901 114.554 0.097 0.000 2.746 41 T HA -0.067 4.281 4.350 -0.003 0.000 0.267 41 T C 1.983 176.735 174.700 0.087 0.000 1.039 41 T CA 1.347 63.493 62.100 0.076 0.000 1.142 41 T CB -0.308 68.601 68.868 0.068 0.000 0.866 41 T HN 0.333 nan 8.240 nan 0.000 0.444 42 A N 1.218 124.105 122.820 0.112 0.000 1.902 42 A HA -0.001 4.317 4.320 -0.003 0.000 0.217 42 A C 2.311 179.962 177.584 0.112 0.000 1.181 42 A CA 1.207 53.313 52.037 0.115 0.000 0.623 42 A CB -0.827 18.253 19.000 0.134 0.000 0.818 42 A HN 0.475 nan 8.150 nan 0.000 0.443 43 L N -0.622 120.678 121.223 0.129 0.000 2.056 43 L HA -0.176 4.162 4.340 -0.003 0.000 0.207 43 L C 2.060 178.974 176.870 0.073 0.000 1.078 43 L CA 1.400 56.305 54.840 0.110 0.000 0.749 43 L CB -0.685 41.443 42.059 0.115 0.000 0.901 43 L HN 0.315 nan 8.230 nan 0.000 0.433 44 D N 0.068 120.505 120.400 0.062 0.000 2.117 44 D HA -0.166 4.472 4.640 -0.003 0.000 0.197 44 D C 2.170 178.492 176.300 0.036 0.000 0.987 44 D CA 1.101 55.124 54.000 0.039 0.000 0.829 44 D CB 0.001 40.821 40.800 0.033 0.000 0.961 44 D HN 0.035 nan 8.370 nan 0.000 0.460 45 K N 0.342 120.770 120.400 0.047 0.000 2.057 45 K HA 0.027 4.345 4.320 -0.003 0.000 0.207 45 K C 2.170 178.795 176.600 0.042 0.000 1.049 45 K CA 0.384 56.695 56.287 0.039 0.000 0.931 45 K CB -0.466 32.065 32.500 0.052 0.000 0.714 45 K HN 0.143 nan 8.250 nan 0.000 0.440 46 L N -0.387 120.878 121.223 0.071 0.000 2.141 46 L HA -0.110 4.228 4.340 -0.003 0.000 0.209 46 L C 2.199 179.118 176.870 0.082 0.000 1.094 46 L CA 1.116 56.016 54.840 0.101 0.000 0.763 46 L CB -0.389 41.744 42.059 0.124 0.000 0.908 46 L HN 0.155 nan 8.230 nan 0.000 0.437 47 A N -0.489 122.363 122.820 0.054 0.000 1.929 47 A HA -0.216 4.102 4.320 -0.003 0.000 0.216 47 A C 2.258 179.843 177.584 0.001 0.000 1.176 47 A CA 1.485 53.544 52.037 0.036 0.000 0.628 47 A CB -0.356 18.660 19.000 0.027 0.000 0.816 47 A HN 0.432 nan 8.150 nan 0.000 0.444 48 E N -0.082 120.110 120.200 -0.013 0.000 2.106 48 E HA -0.087 4.261 4.350 -0.003 0.000 0.192 48 E C 2.123 178.662 176.600 -0.103 0.000 0.984 48 E CA 0.857 57.231 56.400 -0.042 0.000 0.806 48 E CB -0.208 29.474 29.700 -0.029 0.000 0.750 48 E HN 0.539 nan 8.360 nan 0.000 0.458 49 A N 1.327 124.067 122.820 -0.132 0.000 1.902 49 A HA -0.181 4.138 4.320 -0.003 0.000 0.217 49 A C 2.143 179.392 177.584 -0.559 0.000 1.181 49 A CA 1.373 53.210 52.037 -0.333 0.000 0.623 49 A CB -0.407 18.433 19.000 -0.268 0.000 0.818 49 A HN 0.162 nan 8.150 nan 0.000 0.443 50 R N -0.416 119.927 120.500 -0.263 0.000 2.075 50 R HA -0.103 4.235 4.340 -0.003 0.000 0.232 50 R C 1.607 177.850 176.300 -0.095 0.000 1.126 50 R CA 1.394 57.434 56.100 -0.101 0.000 0.963 50 R CB -0.450 29.927 30.300 0.127 0.000 0.858 50 R HN 0.465 nan 8.270 nan 0.000 0.435 51 D N 0.698 121.053 120.400 -0.076 0.000 2.149 51 D HA -0.140 4.498 4.640 -0.003 0.000 0.198 51 D C 1.230 177.485 176.300 -0.075 0.000 0.990 51 D CA 1.411 55.379 54.000 -0.052 0.000 0.839 51 D CB 0.019 40.796 40.800 -0.039 0.000 0.948 51 D HN 0.203 nan 8.370 nan 0.000 0.460 52 K N -0.321 120.003 120.400 -0.126 0.000 2.374 52 K HA 0.376 4.694 4.320 -0.003 0.000 0.196 52 K C 0.571 177.074 176.600 -0.161 0.000 1.023 52 K CA 0.386 56.600 56.287 -0.122 0.000 1.103 52 K CB 0.875 33.307 32.500 -0.113 0.000 0.848 52 K HN -0.010 nan 8.250 nan 0.000 0.528 53 A N 2.492 125.169 122.820 -0.238 0.000 2.799 53 A HA -0.204 4.114 4.320 -0.003 0.000 0.287 53 A C -0.226 177.179 177.584 -0.298 0.000 1.484 53 A CA 1.286 53.179 52.037 -0.240 0.000 0.813 53 A CB -1.722 17.256 19.000 -0.036 0.000 1.009 53 A HN 0.481 nan 8.150 nan 0.000 0.545 54 D N -1.025 119.091 120.400 -0.473 0.000 2.454 54 D HA 0.542 5.180 4.640 -0.003 0.000 0.247 54 D C -0.405 175.653 176.300 -0.403 0.000 1.129 54 D CA -0.390 53.436 54.000 -0.291 0.000 0.877 54 D CB 0.231 40.933 40.800 -0.162 0.000 1.082 54 D HN 0.181 nan 8.370 nan 0.000 0.537 55 F N 1.598 121.556 119.950 0.012 0.000 2.819 55 F HA 0.279 4.804 4.527 -0.003 0.000 0.294 55 F C 2.068 177.876 175.800 0.014 0.000 1.166 55 F CA -0.598 57.411 58.000 0.014 0.000 1.374 55 F CB 0.900 39.909 39.000 0.014 0.000 0.956 55 F HN 0.460 nan 8.300 nan 0.000 0.509 56 G N 0.409 109.273 108.800 0.106 0.000 2.432 56 G HA2 -0.142 3.816 3.960 -0.003 0.000 0.219 56 G HA3 -0.142 3.816 3.960 -0.003 0.000 0.219 56 G C 1.516 176.460 174.900 0.073 0.000 1.135 56 G CA 0.787 45.933 45.100 0.078 0.000 0.767 56 G HN 0.429 nan 8.290 nan 0.000 0.550 57 A N -0.234 122.630 122.820 0.072 0.000 2.507 57 A HA 0.502 4.820 4.320 -0.003 0.000 0.270 57 A C 1.705 179.344 177.584 0.091 0.000 1.318 57 A CA -0.356 51.721 52.037 0.066 0.000 0.924 57 A CB -0.095 18.933 19.000 0.046 0.000 1.061 57 A HN 0.246 nan 8.150 nan 0.000 0.516 58 I N 0.295 120.942 120.570 0.127 0.000 2.264 58 I HA -0.259 3.909 4.170 -0.003 0.000 0.248 58 I C 1.700 177.869 176.117 0.086 0.000 1.111 58 I CA 1.817 63.199 61.300 0.136 0.000 1.382 58 I CB -0.173 37.916 38.000 0.148 0.000 1.060 58 I HN 0.350 nan 8.210 nan 0.000 0.418 59 N N 0.662 119.402 118.700 0.066 0.000 2.120 59 N HA -0.217 4.521 4.740 -0.003 0.000 0.188 59 N C 1.862 177.404 175.510 0.053 0.000 1.024 59 N CA 1.342 54.422 53.050 0.050 0.000 0.852 59 N CB -0.406 38.103 38.487 0.038 0.000 1.003 59 N HN 0.469 nan 8.380 nan 0.000 0.424 60 K N 0.899 121.332 120.400 0.055 0.000 2.025 60 K HA 0.017 4.335 4.320 -0.003 0.000 0.207 60 K C 1.897 178.540 176.600 0.071 0.000 1.049 60 K CA 0.700 57.019 56.287 0.054 0.000 0.933 60 K CB -0.082 32.446 32.500 0.047 0.000 0.714 60 K HN 0.084 nan 8.250 nan 0.000 0.438 61 L N 0.977 122.248 121.223 0.080 0.000 2.093 61 L HA -0.138 4.200 4.340 -0.003 0.000 0.208 61 L C 2.403 179.332 176.870 0.099 0.000 1.085 61 L CA 0.963 55.859 54.840 0.094 0.000 0.755 61 L CB -0.387 41.732 42.059 0.101 0.000 0.904 61 L HN 0.227 nan 8.230 nan 0.000 0.435 62 E N 0.342 120.594 120.200 0.087 0.000 2.150 62 E HA -0.220 4.128 4.350 -0.003 0.000 0.193 62 E C 2.056 178.709 176.600 0.089 0.000 0.985 62 E CA 0.968 57.415 56.400 0.079 0.000 0.814 62 E CB 0.040 29.776 29.700 0.059 0.000 0.752 62 E HN 0.420 nan 8.360 nan 0.000 0.466 63 K N 0.720 121.175 120.400 0.091 0.000 2.116 63 K HA -0.105 4.214 4.320 -0.003 0.000 0.203 63 K C 1.441 178.145 176.600 0.172 0.000 1.052 63 K CA 1.026 57.380 56.287 0.112 0.000 0.952 63 K CB 0.226 32.772 32.500 0.077 0.000 0.729 63 K HN -0.126 nan 8.250 nan 0.000 0.446 64 D N 1.235 121.728 120.400 0.155 0.000 2.144 64 D HA -0.181 4.457 4.640 -0.003 0.000 0.199 64 D C 1.858 178.286 176.300 0.213 0.000 0.984 64 D CA 0.732 54.855 54.000 0.204 0.000 0.834 64 D CB -0.033 40.858 40.800 0.152 0.000 0.955 64 D HN 0.208 nan 8.370 nan 0.000 0.465 65 L N 0.478 121.794 121.223 0.154 0.000 2.005 65 L HA -0.158 4.180 4.340 -0.003 0.000 0.207 65 L C 2.296 179.225 176.870 0.098 0.000 1.072 65 L CA 1.394 56.308 54.840 0.123 0.000 0.744 65 L CB -0.317 41.807 42.059 0.109 0.000 0.895 65 L HN -0.022 nan 8.230 nan 0.000 0.433 66 A N -0.314 122.571 122.820 0.107 0.000 1.883 66 A HA -0.317 4.001 4.320 -0.003 0.000 0.217 66 A C 2.109 179.759 177.584 0.111 0.000 1.186 66 A CA 1.925 54.009 52.037 0.079 0.000 0.624 66 A CB -1.062 17.986 19.000 0.079 0.000 0.822 66 A HN 0.520 nan 8.150 nan 0.000 0.444 67 F N 1.501 121.495 119.950 0.073 0.000 2.069 67 F HA -0.204 4.321 4.527 -0.002 0.000 0.298 67 F C 2.160 178.031 175.800 0.118 0.000 1.113 67 F CA 2.198 60.282 58.000 0.140 0.000 1.214 67 F CB -0.318 38.799 39.000 0.195 0.000 0.978 67 F HN 0.219 nan 8.300 nan 0.000 0.474 68 N N 0.543 119.273 118.700 0.050 0.000 2.171 68 N HA -0.143 4.595 4.740 -0.003 0.000 0.184 68 N C 1.933 177.346 175.510 -0.161 0.000 1.021 68 N CA 1.372 54.395 53.050 -0.045 0.000 0.854 68 N CB -0.670 37.914 38.487 0.161 0.000 0.994 68 N HN 0.318 nan 8.380 nan 0.000 0.426 69 L N 1.543 122.678 121.223 -0.145 0.000 2.083 69 L HA 0.011 4.350 4.340 -0.003 0.000 0.209 69 L C 2.152 178.871 176.870 -0.253 0.000 1.083 69 L CA 1.377 56.079 54.840 -0.231 0.000 0.752 69 L CB -0.915 41.024 42.059 -0.200 0.000 0.899 69 L HN 0.077 nan 8.230 nan 0.000 0.433 70 A N -0.664 121.995 122.820 -0.269 0.000 1.930 70 A HA -0.018 4.300 4.320 -0.003 0.000 0.217 70 A C 2.334 179.572 177.584 -0.576 0.000 1.175 70 A CA 1.364 53.194 52.037 -0.345 0.000 0.627 70 A CB -1.468 17.385 19.000 -0.245 0.000 0.815 70 A HN 0.510 nan 8.150 nan 0.000 0.443 71 G N -1.418 106.875 108.800 -0.844 0.000 2.418 71 G HA2 -0.284 3.674 3.960 -0.003 0.000 0.217 71 G HA3 -0.284 3.674 3.960 -0.003 0.000 0.217 71 G C 1.560 176.082 174.900 -0.629 0.000 1.158 71 G CA 1.202 45.408 45.100 -1.491 0.000 0.771 71 G HN 0.790 nan 8.290 nan 0.000 0.545 72 H N -0.178 118.647 119.070 -0.409 0.000 2.321 72 H HA -0.064 4.490 4.556 -0.003 0.000 0.300 72 H C 2.654 177.896 175.328 -0.143 0.000 1.087 72 H CA 1.291 57.283 56.048 -0.093 0.000 1.319 72 H CB 0.163 29.858 29.762 -0.112 0.000 1.379 72 H HN 0.174 nan 8.280 nan 0.000 0.501 73 V N 1.781 121.478 119.914 -0.361 0.000 2.255 73 V HA -0.298 3.820 4.120 -0.003 0.000 0.247 73 V C 2.166 178.008 176.094 -0.420 0.000 1.051 73 V CA 2.025 64.093 62.300 -0.388 0.000 1.018 73 V CB -0.546 31.088 31.823 -0.314 0.000 0.641 73 V HN 0.542 nan 8.190 nan 0.000 0.445 74 N N -0.160 118.169 118.700 -0.619 0.000 2.104 74 N HA -0.178 4.560 4.740 -0.003 0.000 0.190 74 N C 1.744 176.744 175.510 -0.851 0.000 1.024 74 N CA 1.804 54.250 53.050 -1.008 0.000 0.853 74 N CB -0.548 36.824 38.487 -1.858 0.000 1.008 74 N HN 0.642 nan 8.380 nan 0.000 0.424 75 H N -0.362 118.301 119.070 -0.679 0.000 2.462 75 H HA 0.188 4.743 4.556 -0.003 0.000 0.292 75 H C 2.032 176.890 175.328 -0.783 0.000 1.049 75 H CA 1.118 56.688 56.048 -0.798 0.000 1.334 75 H CB 0.092 29.172 29.762 -1.136 0.000 1.404 75 H HN 0.105 nan 8.280 nan 0.000 0.544 76 S N -0.387 115.163 115.700 -0.250 0.000 2.383 76 S HA -0.110 4.358 4.470 -0.003 0.000 0.227 76 S C 2.296 176.916 174.600 0.032 0.000 1.026 76 S CA 1.061 59.307 58.200 0.076 0.000 0.981 76 S CB -0.107 63.107 63.200 0.023 0.000 0.818 76 S HN 0.163 nan 8.310 nan 0.000 0.472 77 V N 1.045 120.917 119.914 -0.070 0.000 2.407 77 V HA -0.070 4.048 4.120 -0.003 0.000 0.245 77 V C 1.872 178.021 176.094 0.091 0.000 1.041 77 V CA 1.317 63.621 62.300 0.007 0.000 1.040 77 V CB -0.713 31.089 31.823 -0.035 0.000 0.671 77 V HN 0.436 nan 8.190 nan 0.000 0.455 78 F N 0.429 120.280 119.950 -0.166 0.000 2.091 78 F HA -0.217 4.309 4.527 -0.003 0.000 0.299 78 F C 2.077 177.931 175.800 0.090 0.000 1.103 78 F CA 1.479 59.426 58.000 -0.088 0.000 1.228 78 F CB -0.617 38.207 39.000 -0.292 0.000 0.984 78 F HN 0.203 nan 8.300 nan 0.000 0.477 79 W N 0.516 121.917 121.300 0.169 0.000 2.355 79 W HA -0.181 4.477 4.660 -0.004 0.000 0.309 79 W C 2.428 178.991 176.519 0.074 0.000 1.206 79 W CA 0.969 58.365 57.345 0.085 0.000 1.284 79 W CB -0.535 28.996 29.460 0.119 0.000 1.145 79 W HN -0.122 nan 8.180 nan 0.000 0.502 80 K N 0.134 120.702 120.400 0.280 0.000 2.288 80 K HA -0.078 4.240 4.320 -0.003 0.000 0.201 80 K C 1.388 178.052 176.600 0.107 0.000 1.048 80 K CA 0.902 57.290 56.287 0.169 0.000 0.956 80 K CB -0.304 32.272 32.500 0.126 0.000 0.746 80 K HN 0.046 nan 8.250 nan 0.000 0.461 81 N N 0.314 119.062 118.700 0.079 0.000 2.550 81 N HA -0.005 4.733 4.740 -0.003 0.000 0.186 81 N C 0.177 175.608 175.510 -0.130 0.000 1.110 81 N CA 0.851 53.891 53.050 -0.017 0.000 0.912 81 N CB 0.165 38.693 38.487 0.068 0.000 0.968 81 N HN 0.206 nan 8.380 nan 0.000 0.448 82 M N -0.498 119.082 119.600 -0.034 0.000 2.598 82 M HA 0.647 5.125 4.480 -0.003 0.000 0.317 82 M C -0.742 175.553 176.300 -0.008 0.000 1.179 82 M CA -0.804 54.425 55.300 -0.118 0.000 0.936 82 M CB 2.642 35.166 32.600 -0.126 0.000 1.713 82 M HN -0.146 nan 8.290 nan 0.000 0.460 83 A N 1.723 124.431 122.820 -0.187 0.000 2.605 83 A HA 0.804 5.122 4.320 -0.003 0.000 0.294 83 A C -3.008 174.440 177.584 -0.228 0.000 1.062 83 A CA -1.398 50.544 52.037 -0.159 0.000 0.682 83 A CB 1.129 20.107 19.000 -0.037 0.000 1.278 83 A HN 0.452 nan 8.150 nan 0.000 0.410 84 P HA 0.124 nan 4.420 nan 0.000 0.265 84 P C -0.535 176.736 177.300 -0.049 0.000 1.187 84 P CA 0.177 63.208 63.100 -0.115 0.000 0.766 84 P CB 0.370 32.030 31.700 -0.068 0.000 0.820 85 K N 2.947 123.356 120.400 0.015 0.000 2.437 85 K HA 0.216 4.534 4.320 -0.003 0.000 0.277 85 K C 1.167 177.783 176.600 0.026 0.000 1.073 85 K CA 1.415 57.722 56.287 0.033 0.000 1.105 85 K CB -1.221 31.392 32.500 0.189 0.000 0.881 85 K HN 0.702 nan 8.250 nan 0.000 0.475 86 G N 2.283 111.085 108.800 0.004 0.000 2.184 86 G HA2 -0.235 3.723 3.960 -0.003 0.000 0.206 86 G HA3 -0.235 3.723 3.960 -0.003 0.000 0.206 86 G C 0.987 175.890 174.900 0.004 0.000 0.995 86 G CA 0.269 45.375 45.100 0.009 0.000 0.651 86 G HN 0.553 nan 8.290 nan 0.000 0.511 87 S N -0.141 115.556 115.700 -0.004 0.000 2.406 87 S HA 0.592 5.060 4.470 -0.003 0.000 0.224 87 S C 1.228 175.832 174.600 0.007 0.000 1.030 87 S CA 1.525 59.726 58.200 0.002 0.000 0.958 87 S CB 0.209 63.408 63.200 -0.002 0.000 0.811 87 S HN 1.690 nan 8.310 nan 0.000 0.489 88 A N 1.183 124.006 122.820 0.005 0.000 2.485 88 A HA 0.747 5.065 4.320 -0.003 0.000 0.292 88 A C -2.999 174.612 177.584 0.045 0.000 1.147 88 A CA -1.890 50.164 52.037 0.029 0.000 0.750 88 A CB 0.080 19.101 19.000 0.036 0.000 1.331 88 A HN 0.048 nan 8.150 nan 0.000 0.419 89 P HA 0.179 nan 4.420 nan 0.000 0.268 89 P C 0.082 177.442 177.300 0.100 0.000 1.204 89 P CA -0.004 63.115 63.100 0.032 0.000 0.768 89 P CB 0.569 32.259 31.700 -0.017 0.000 0.842 90 E N 1.787 122.002 120.200 0.024 0.000 2.516 90 E HA -0.047 4.301 4.350 -0.003 0.000 0.199 90 E C 0.472 177.013 176.600 -0.098 0.000 1.069 90 E CA 0.682 57.116 56.400 0.055 0.000 0.876 90 E CB 0.117 29.816 29.700 -0.002 0.000 0.843 90 E HN 0.370 nan 8.360 nan 0.000 0.530 91 R N 0.393 120.667 120.500 -0.376 0.000 2.566 91 R HA 0.275 4.613 4.340 -0.003 0.000 0.271 91 R C -2.821 172.889 176.300 -0.984 0.000 1.071 91 R CA -1.893 53.640 56.100 -0.944 0.000 0.915 91 R CB 1.776 31.628 30.300 -0.747 0.000 1.228 91 R HN -0.194 nan 8.270 nan 0.000 0.449 92 P HA 0.030 nan 4.420 nan 0.000 0.267 92 P C -0.929 176.069 177.300 -0.503 0.000 1.200 92 P CA 0.100 62.663 63.100 -0.896 0.000 0.772 92 P CB 1.022 32.141 31.700 -0.969 0.000 0.855 93 T N 0.623 115.009 114.554 -0.281 0.000 2.838 93 T HA 0.380 4.728 4.350 -0.003 0.000 0.292 93 T C -0.731 173.910 174.700 -0.099 0.000 1.113 93 T CA -0.380 61.612 62.100 -0.180 0.000 1.008 93 T CB 0.598 69.383 68.868 -0.138 0.000 1.259 93 T HN 0.523 nan 8.240 nan 0.000 0.520 94 D N 0.369 120.729 120.400 -0.067 0.000 3.307 94 D HA -0.178 4.460 4.640 -0.003 0.000 0.197 94 D C 1.364 177.665 176.300 0.001 0.000 1.363 94 D CA 1.358 55.345 54.000 -0.022 0.000 1.100 94 D CB -0.712 40.090 40.800 0.003 0.000 0.616 94 D HN 0.848 nan 8.370 nan 0.000 0.719 95 E N 0.443 120.679 120.200 0.060 0.000 2.118 95 E HA -0.180 4.168 4.350 -0.003 0.000 0.195 95 E C 2.346 179.010 176.600 0.107 0.000 0.992 95 E CA 1.123 57.605 56.400 0.136 0.000 0.804 95 E CB -0.194 29.648 29.700 0.236 0.000 0.741 95 E HN 0.419 nan 8.360 nan 0.000 0.458 96 L N 1.804 123.040 121.223 0.022 0.000 2.056 96 L HA 0.009 4.347 4.340 -0.003 0.000 0.207 96 L C 2.371 179.122 176.870 -0.197 0.000 1.078 96 L CA 2.312 57.011 54.840 -0.235 0.000 0.749 96 L CB -0.903 41.092 42.059 -0.108 0.000 0.901 96 L HN 0.148 nan 8.230 nan 0.000 0.433 97 G N -1.155 107.555 108.800 -0.151 0.000 2.408 97 G HA2 -0.213 3.745 3.960 -0.003 0.000 0.217 97 G HA3 -0.213 3.745 3.960 -0.003 0.000 0.217 97 G C 1.572 176.416 174.900 -0.093 0.000 1.150 97 G CA 0.716 45.715 45.100 -0.169 0.000 0.776 97 G HN 0.624 nan 8.290 nan 0.000 0.542 98 A N 1.002 123.785 122.820 -0.062 0.000 1.930 98 A HA 0.380 4.698 4.320 -0.003 0.000 0.217 98 A C 2.755 180.310 177.584 -0.048 0.000 1.175 98 A CA 1.967 53.979 52.037 -0.042 0.000 0.627 98 A CB -0.589 18.401 19.000 -0.017 0.000 0.815 98 A HN 0.685 nan 8.150 nan 0.000 0.443 99 A N -0.058 122.750 122.820 -0.021 0.000 1.930 99 A HA -0.010 4.308 4.320 -0.003 0.000 0.217 99 A C 2.078 179.725 177.584 0.105 0.000 1.175 99 A CA 1.350 53.404 52.037 0.027 0.000 0.627 99 A CB -0.520 18.538 19.000 0.097 0.000 0.815 99 A HN 0.482 nan 8.150 nan 0.000 0.443 100 I N -0.108 120.534 120.570 0.120 0.000 2.252 100 I HA -0.209 3.959 4.170 -0.003 0.000 0.245 100 I C 1.613 177.889 176.117 0.264 0.000 1.102 100 I CA 1.379 62.860 61.300 0.302 0.000 1.385 100 I CB -0.399 37.699 38.000 0.163 0.000 1.064 100 I HN 0.232 nan 8.210 nan 0.000 0.414 101 D N 0.402 120.853 120.400 0.086 0.000 2.178 101 D HA -0.194 4.444 4.640 -0.003 0.000 0.202 101 D C 1.986 178.270 176.300 -0.026 0.000 0.974 101 D CA 0.960 54.986 54.000 0.042 0.000 0.841 101 D CB -0.116 40.678 40.800 -0.009 0.000 0.953 101 D HN 0.425 nan 8.370 nan 0.000 0.478 102 E N -0.533 119.576 120.200 -0.151 0.000 2.046 102 E HA -0.124 4.224 4.350 -0.003 0.000 0.190 102 E C 1.218 177.575 176.600 -0.406 0.000 0.982 102 E CA 0.721 56.904 56.400 -0.361 0.000 0.800 102 E CB 0.022 29.336 29.700 -0.644 0.000 0.756 102 E HN 0.168 nan 8.360 nan 0.000 0.449 103 F N -1.294 118.629 119.950 -0.046 0.000 2.754 103 F HA 0.169 4.694 4.527 -0.003 0.000 0.297 103 F C 0.910 176.342 175.800 -0.614 0.000 1.122 103 F CA 0.283 58.098 58.000 -0.310 0.000 1.400 103 F CB 0.364 39.136 39.000 -0.381 0.000 1.117 103 F HN 0.023 nan 8.300 nan 0.000 0.587 104 F N -1.622 118.419 119.950 0.151 0.000 2.871 104 F HA 0.453 4.977 4.527 -0.005 0.000 0.344 104 F C 1.787 177.611 175.800 0.039 0.000 1.078 104 F CA 0.260 58.318 58.000 0.097 0.000 1.149 104 F CB 0.513 39.568 39.000 0.092 0.000 1.087 104 F HN -0.018 nan 8.300 nan 0.000 0.557 105 G N 0.746 109.630 108.800 0.141 0.000 2.579 105 G HA2 -0.245 3.713 3.960 -0.003 0.000 0.222 105 G HA3 -0.245 3.713 3.960 -0.003 0.000 0.222 105 G C 0.344 175.285 174.900 0.069 0.000 1.201 105 G CA 0.290 45.435 45.100 0.075 0.000 0.710 105 G HN 0.847 nan 8.290 nan 0.000 0.516 106 S N -1.480 114.280 115.700 0.099 0.000 2.636 106 S HA 0.639 5.107 4.470 -0.003 0.000 0.268 106 S C 0.275 174.917 174.600 0.070 0.000 1.159 106 S CA 0.381 58.621 58.200 0.068 0.000 0.815 106 S CB 1.048 64.266 63.200 0.030 0.000 1.130 106 S HN 1.282 nan 8.310 nan 0.000 0.471 107 F N 1.540 121.422 119.950 -0.112 0.000 2.186 107 F HA 0.047 4.574 4.527 0.000 0.000 0.299 107 F C 1.775 177.446 175.800 -0.216 0.000 1.090 107 F CA 1.927 59.808 58.000 -0.199 0.000 1.307 107 F CB -0.420 38.417 39.000 -0.272 0.000 1.019 107 F HN 0.687 nan 8.300 nan 0.000 0.489 108 D N 0.090 120.356 120.400 -0.224 0.000 2.144 108 D HA -0.180 4.458 4.640 -0.003 0.000 0.199 108 D C 1.754 177.890 176.300 -0.273 0.000 0.984 108 D CA 1.109 54.925 54.000 -0.307 0.000 0.834 108 D CB -0.372 40.346 40.800 -0.138 0.000 0.955 108 D HN 0.305 nan 8.370 nan 0.000 0.465 109 N N 0.573 119.186 118.700 -0.145 0.000 2.120 109 N HA -0.112 4.626 4.740 -0.003 0.000 0.188 109 N C 1.741 177.189 175.510 -0.104 0.000 1.024 109 N CA 0.455 53.471 53.050 -0.057 0.000 0.852 109 N CB -0.379 38.142 38.487 0.058 0.000 1.003 109 N HN 0.169 nan 8.380 nan 0.000 0.424 110 M N 1.267 120.717 119.600 -0.250 0.000 2.086 110 M HA -0.114 4.364 4.480 -0.003 0.000 0.261 110 M C 1.467 177.532 176.300 -0.392 0.000 1.067 110 M CA 1.573 56.546 55.300 -0.545 0.000 1.116 110 M CB -0.383 31.782 32.600 -0.724 0.000 1.348 110 M HN 0.011 nan 8.290 nan 0.000 0.407 111 K N -0.100 119.947 120.400 -0.588 0.000 2.063 111 K HA -0.124 4.194 4.320 -0.003 0.000 0.208 111 K C 2.008 178.512 176.600 -0.160 0.000 1.048 111 K CA 1.592 57.521 56.287 -0.597 0.000 0.928 111 K CB -0.272 31.544 32.500 -1.139 0.000 0.713 111 K HN 0.464 nan 8.250 nan 0.000 0.442 112 A N 1.165 123.885 122.820 -0.166 0.000 1.902 112 A HA -0.240 4.078 4.320 -0.003 0.000 0.217 112 A C 2.099 179.706 177.584 0.037 0.000 1.181 112 A CA 1.502 53.512 52.037 -0.046 0.000 0.623 112 A CB -0.476 18.491 19.000 -0.056 0.000 0.818 112 A HN 0.364 nan 8.150 nan 0.000 0.443 113 Q N -1.909 117.919 119.800 0.047 0.000 2.079 113 Q HA -0.142 4.196 4.340 -0.003 0.000 0.200 113 Q C 1.858 177.933 176.000 0.125 0.000 0.974 113 Q CA 1.565 57.424 55.803 0.093 0.000 0.840 113 Q CB -0.232 28.592 28.738 0.144 0.000 0.898 113 Q HN 0.640 nan 8.270 nan 0.000 0.430 114 F N 0.646 120.609 119.950 0.022 0.000 2.134 114 F HA -0.185 4.341 4.527 -0.002 0.000 0.299 114 F C 2.139 177.993 175.800 0.090 0.000 1.097 114 F CA 1.857 59.905 58.000 0.080 0.000 1.264 114 F CB -0.332 38.799 39.000 0.218 0.000 1.001 114 F HN 0.030 nan 8.300 nan 0.000 0.479 115 T N 0.276 115.068 114.554 0.396 0.000 2.746 115 T HA -0.149 4.200 4.350 -0.003 0.000 0.267 115 T C 2.201 176.935 174.700 0.056 0.000 1.039 115 T CA 1.281 63.537 62.100 0.259 0.000 1.142 115 T CB -0.746 68.289 68.868 0.278 0.000 0.866 115 T HN 0.350 nan 8.240 nan 0.000 0.444 116 A N 1.426 124.271 122.820 0.041 0.000 1.902 116 A HA 0.157 4.475 4.320 -0.003 0.000 0.217 116 A C 2.622 180.180 177.584 -0.043 0.000 1.181 116 A CA 1.801 53.838 52.037 0.000 0.000 0.623 116 A CB -1.042 17.967 19.000 0.015 0.000 0.818 116 A HN 0.504 nan 8.150 nan 0.000 0.443 117 A N -0.324 122.448 122.820 -0.080 0.000 1.930 117 A HA 0.221 4.539 4.320 -0.003 0.000 0.217 117 A C 2.448 179.916 177.584 -0.194 0.000 1.175 117 A CA 1.895 53.851 52.037 -0.134 0.000 0.627 117 A CB -0.828 18.054 19.000 -0.197 0.000 0.815 117 A HN 0.966 nan 8.150 nan 0.000 0.443 118 A N -0.265 122.397 122.820 -0.263 0.000 1.872 118 A HA -0.055 4.263 4.320 -0.003 0.000 0.214 118 A C 2.390 179.863 177.584 -0.186 0.000 1.187 118 A CA 2.300 54.164 52.037 -0.289 0.000 0.614 118 A CB -1.212 17.578 19.000 -0.350 0.000 0.826 118 A HN 0.728 nan 8.150 nan 0.000 0.442 119 T N -3.472 111.002 114.554 -0.133 0.000 3.067 119 T HA 0.174 4.522 4.350 -0.003 0.000 0.261 119 T C 1.566 176.223 174.700 -0.073 0.000 1.110 119 T CA 1.177 63.214 62.100 -0.105 0.000 1.113 119 T CB -0.122 68.699 68.868 -0.078 0.000 0.917 119 T HN 0.359 nan 8.240 nan 0.000 0.499 120 G N 1.140 109.903 108.800 -0.062 0.000 2.880 120 G HA2 0.298 4.256 3.960 -0.003 0.000 0.209 120 G HA3 0.298 4.256 3.960 -0.003 0.000 0.209 120 G C 0.519 175.395 174.900 -0.040 0.000 1.157 120 G CA -0.568 44.507 45.100 -0.041 0.000 0.779 120 G HN 0.577 nan 8.290 nan 0.000 0.539 121 I N 1.257 121.798 120.570 -0.047 0.000 2.821 121 I HA -0.059 4.109 4.170 -0.003 0.000 0.294 121 I C 0.228 176.295 176.117 -0.084 0.000 1.210 121 I CA 0.534 61.809 61.300 -0.042 0.000 1.430 121 I CB 0.579 38.558 38.000 -0.035 0.000 1.356 121 I HN 0.132 nan 8.210 nan 0.000 0.563 122 Q N 6.061 125.783 119.800 -0.130 0.000 2.673 122 Q HA 0.495 4.833 4.340 -0.003 0.000 0.224 122 Q C 0.458 176.330 176.000 -0.213 0.000 1.226 122 Q CA -0.253 55.456 55.803 -0.157 0.000 1.019 122 Q CB 0.993 29.632 28.738 -0.165 0.000 1.312 122 Q HN 0.970 nan 8.270 nan 0.000 0.566 123 G N 0.449 109.136 108.800 -0.189 0.000 2.318 123 G HA2 -0.142 3.816 3.960 -0.003 0.000 0.367 123 G HA3 -0.142 3.816 3.960 -0.003 0.000 0.367 123 G C -0.803 173.919 174.900 -0.296 0.000 1.260 123 G CA -1.047 43.907 45.100 -0.243 0.000 1.055 123 G HN 0.333 nan 8.290 nan 0.000 0.484 124 S N -0.126 115.290 115.700 -0.473 0.000 2.601 124 S HA 0.778 5.246 4.470 -0.003 0.000 0.271 124 S C 0.747 175.080 174.600 -0.445 0.000 1.305 124 S CA 0.829 58.551 58.200 -0.796 0.000 1.022 124 S CB 1.098 63.238 63.200 -1.767 0.000 0.940 124 S HN 2.112 nan 8.310 nan 0.000 0.525 125 G N 0.429 109.072 108.800 -0.262 0.000 2.341 125 G HA2 0.499 4.457 3.960 -0.003 0.000 0.299 125 G HA3 0.499 4.457 3.960 -0.003 0.000 0.299 125 G C -2.618 172.359 174.900 0.127 0.000 1.274 125 G CA -0.863 44.354 45.100 0.195 0.000 0.853 125 G HN 0.559 nan 8.290 nan 0.000 0.493 126 W N -0.373 120.946 121.300 0.032 0.000 3.127 126 W HA 0.738 5.395 4.660 -0.004 0.000 0.330 126 W C 0.037 176.284 176.519 -0.454 0.000 1.187 126 W CA -0.433 56.775 57.345 -0.227 0.000 1.198 126 W CB 2.344 31.631 29.460 -0.289 0.000 1.408 126 W HN 0.894 nan 8.180 nan 0.000 0.529 127 A N 1.870 124.465 122.820 -0.376 0.000 2.292 127 A HA 0.762 5.080 4.320 -0.003 0.000 0.319 127 A C -0.573 176.603 177.584 -0.680 0.000 1.206 127 A CA -0.450 51.149 52.037 -0.731 0.000 0.835 127 A CB 1.351 19.629 19.000 -1.203 0.000 1.164 127 A HN 0.439 nan 8.150 nan 0.000 0.505 128 S N 1.567 116.910 115.700 -0.595 0.000 2.548 128 S HA 0.573 5.041 4.470 -0.003 0.000 0.276 128 S C -1.564 173.089 174.600 0.089 0.000 1.129 128 S CA -0.473 57.572 58.200 -0.257 0.000 0.931 128 S CB 1.002 63.749 63.200 -0.755 0.000 1.068 128 S HN 0.922 nan 8.310 nan 0.000 0.480 129 L N 6.404 127.833 121.223 0.344 0.000 2.265 129 L HA 0.757 5.095 4.340 -0.003 0.000 0.289 129 L C -0.542 176.496 176.870 0.280 0.000 1.033 129 L CA -0.269 54.788 54.840 0.361 0.000 0.814 129 L CB 1.110 43.398 42.059 0.380 0.000 1.203 129 L HN 0.577 nan 8.230 nan 0.000 0.423 130 V N 2.112 122.187 119.914 0.267 0.000 3.074 130 V HA 0.590 4.709 4.120 -0.003 0.000 0.314 130 V C -1.024 175.256 176.094 0.310 0.000 1.117 130 V CA -0.939 61.520 62.300 0.265 0.000 1.014 130 V CB 1.896 33.841 31.823 0.203 0.000 1.057 130 V HN 0.895 nan 8.190 nan 0.000 0.438 131 W N 3.183 124.567 121.300 0.140 0.000 2.335 131 W HA 0.501 5.161 4.660 0.001 0.000 0.307 131 W C -1.143 175.405 176.519 0.050 0.000 1.117 131 W CA -0.178 57.237 57.345 0.117 0.000 1.228 131 W CB 1.692 31.243 29.460 0.151 0.000 1.240 131 W HN 0.900 nan 8.180 nan 0.000 0.468 132 D N 7.910 127.866 120.400 -0.739 0.000 2.396 132 D HA 0.253 4.891 4.640 -0.003 0.000 0.225 132 D C -1.823 173.894 176.300 -0.971 0.000 1.121 132 D CA -2.459 51.158 54.000 -0.638 0.000 0.853 132 D CB 1.954 42.466 40.800 -0.481 0.000 1.043 132 D HN 0.075 nan 8.370 nan 0.000 0.500 133 P HA -0.079 nan 4.420 nan 0.000 0.219 133 P C 1.327 178.520 177.300 -0.178 0.000 1.150 133 P CA 0.177 63.137 63.100 -0.234 0.000 0.814 133 P CB 0.311 32.015 31.700 0.008 0.000 0.787 134 L N -0.274 120.834 121.223 -0.191 0.000 2.068 134 L HA 0.146 4.484 4.340 -0.003 0.000 0.204 134 L C 2.100 178.877 176.870 -0.155 0.000 1.076 134 L CA 2.226 56.988 54.840 -0.130 0.000 0.753 134 L CB -1.593 40.403 42.059 -0.105 0.000 0.910 134 L HN -0.059 nan 8.230 nan 0.000 0.439 135 G N -1.630 107.027 108.800 -0.238 0.000 2.880 135 G HA2 -0.067 3.892 3.960 -0.003 0.000 0.209 135 G HA3 -0.067 3.892 3.960 -0.003 0.000 0.209 135 G C 0.513 175.238 174.900 -0.291 0.000 1.157 135 G CA -0.005 44.959 45.100 -0.226 0.000 0.779 135 G HN 0.421 nan 8.290 nan 0.000 0.539 136 K N -0.259 119.867 120.400 -0.457 0.000 3.419 136 K HA -0.212 4.106 4.320 -0.003 0.000 0.272 136 K C 0.293 176.485 176.600 -0.680 0.000 0.973 136 K CA 0.903 56.876 56.287 -0.523 0.000 0.749 136 K CB -1.114 31.394 32.500 0.012 0.000 1.403 136 K HN 0.811 nan 8.250 nan 0.000 0.456 137 R N -1.028 118.722 120.500 -1.250 0.000 2.766 137 R HA 0.623 4.961 4.340 -0.003 0.000 0.270 137 R C -1.005 174.680 176.300 -1.026 0.000 1.035 137 R CA -1.196 54.058 56.100 -1.410 0.000 0.911 137 R CB 1.122 30.704 30.300 -1.196 0.000 1.243 137 R HN 0.046 nan 8.270 nan 0.000 0.460 138 I N 1.283 121.287 120.570 -0.943 0.000 2.354 138 I HA 0.359 4.527 4.170 -0.003 0.000 0.292 138 I C -0.619 175.449 176.117 -0.082 0.000 0.989 138 I CA -0.663 60.581 61.300 -0.093 0.000 1.188 138 I CB 1.680 39.901 38.000 0.368 0.000 1.342 138 I HN 0.607 nan 8.210 nan 0.000 0.457 139 N N 2.685 121.433 118.700 0.081 0.000 2.381 139 N HA 0.584 5.322 4.740 -0.003 0.000 0.294 139 N C -0.948 174.752 175.510 0.316 0.000 1.216 139 N CA -0.808 52.331 53.050 0.148 0.000 0.803 139 N CB 2.158 40.648 38.487 0.006 0.000 1.372 139 N HN 0.560 nan 8.380 nan 0.000 0.500 140 T N -0.754 113.988 114.554 0.315 0.000 2.824 140 T HA 0.635 4.983 4.350 -0.003 0.000 0.280 140 T C -0.553 174.202 174.700 0.092 0.000 0.995 140 T CA -0.688 61.546 62.100 0.223 0.000 1.009 140 T CB 0.479 69.481 68.868 0.223 0.000 0.955 140 T HN 0.196 nan 8.240 nan 0.000 0.452 141 L N 1.866 123.094 121.223 0.009 0.000 2.323 141 L HA 0.576 4.915 4.340 -0.003 0.000 0.265 141 L C -0.133 176.667 176.870 -0.116 0.000 1.012 141 L CA -1.025 53.822 54.840 0.012 0.000 0.820 141 L CB 2.500 44.666 42.059 0.179 0.000 1.334 141 L HN 0.687 nan 8.230 nan 0.000 0.427 142 Q N 1.857 121.646 119.800 -0.019 0.000 2.401 142 Q HA 0.390 4.729 4.340 -0.003 0.000 0.260 142 Q C -1.487 174.585 176.000 0.118 0.000 1.034 142 Q CA -0.691 55.098 55.803 -0.023 0.000 0.737 142 Q CB 0.875 29.626 28.738 0.023 0.000 1.227 142 Q HN 0.317 nan 8.270 nan 0.000 0.488 143 F N 2.407 122.341 119.950 -0.028 0.000 2.429 143 F HA 0.246 4.771 4.527 -0.003 0.000 0.348 143 F C -0.041 175.861 175.800 0.169 0.000 1.109 143 F CA -0.575 57.415 58.000 -0.018 0.000 1.232 143 F CB 0.193 39.245 39.000 0.087 0.000 1.157 143 F HN 0.385 nan 8.300 nan 0.000 0.564 144 Y N 1.930 122.388 120.300 0.263 0.000 2.330 144 Y HA 0.294 4.843 4.550 -0.003 0.000 0.336 144 Y C 0.861 176.880 175.900 0.198 0.000 1.036 144 Y CA -1.418 56.767 58.100 0.142 0.000 1.125 144 Y CB 0.404 38.899 38.460 0.059 0.000 1.194 144 Y HN 0.641 nan 8.280 nan 0.000 0.469 145 D N 0.519 121.098 120.400 0.299 0.000 4.134 145 D HA -0.340 4.298 4.640 -0.003 0.000 0.141 145 D C 0.763 177.457 176.300 0.657 0.000 0.779 145 D CA 2.314 56.524 54.000 0.350 0.000 1.126 145 D CB -0.587 40.422 40.800 0.349 0.000 0.523 145 D HN 0.924 nan 8.370 nan 0.000 0.513 146 H N -0.492 118.923 119.070 0.575 0.000 3.266 146 H HA 0.151 4.706 4.556 -0.003 0.000 0.246 146 H C 1.246 176.525 175.328 -0.082 0.000 0.998 146 H CA 0.511 56.673 56.048 0.190 0.000 1.152 146 H CB 0.664 30.332 29.762 -0.157 0.000 1.466 146 H HN 0.218 nan 8.280 nan 0.000 0.481 147 Q N 0.921 120.793 119.800 0.121 0.000 2.159 147 Q HA 0.188 4.526 4.340 -0.003 0.000 0.217 147 Q C -0.742 175.197 176.000 -0.102 0.000 0.818 147 Q CA -0.132 55.636 55.803 -0.058 0.000 1.008 147 Q CB 0.392 29.155 28.738 0.042 0.000 1.148 147 Q HN 0.234 nan 8.270 nan 0.000 0.491 148 N N 1.702 120.362 118.700 -0.067 0.000 2.335 148 N HA 0.254 4.993 4.740 -0.003 0.000 0.304 148 N C -0.409 174.923 175.510 -0.298 0.000 1.135 148 N CA -0.414 52.577 53.050 -0.097 0.000 0.817 148 N CB 1.006 39.547 38.487 0.091 0.000 1.294 148 N HN 0.232 nan 8.380 nan 0.000 0.497 149 N N -0.037 118.462 118.700 -0.334 0.000 2.814 149 N HA -0.167 4.571 4.740 -0.003 0.000 0.247 149 N C -1.450 173.912 175.510 -0.247 0.000 1.089 149 N CA 0.201 53.001 53.050 -0.417 0.000 0.682 149 N CB -0.989 36.904 38.487 -0.990 0.000 0.970 149 N HN 0.587 nan 8.380 nan 0.000 0.554 150 L N -2.476 118.605 121.223 -0.236 0.000 2.505 150 L HA 0.834 5.172 4.340 -0.003 0.000 0.259 150 L C -2.812 173.970 176.870 -0.147 0.000 0.952 150 L CA -1.456 53.269 54.840 -0.192 0.000 0.840 150 L CB 1.549 43.349 42.059 -0.432 0.000 1.358 150 L HN -0.245 nan 8.230 nan 0.000 0.409 151 P HA 0.521 nan 4.420 nan 0.000 0.282 151 P C -0.567 176.687 177.300 -0.077 0.000 1.249 151 P CA -0.299 62.757 63.100 -0.074 0.000 0.806 151 P CB 1.365 33.031 31.700 -0.057 0.000 0.984 152 A N 1.467 124.247 122.820 -0.066 0.000 2.462 152 A HA 0.472 4.790 4.320 -0.003 0.000 0.243 152 A C 1.368 178.929 177.584 -0.039 0.000 1.076 152 A CA 0.581 52.584 52.037 -0.056 0.000 0.773 152 A CB -0.960 18.014 19.000 -0.044 0.000 1.010 152 A HN 0.927 nan 8.150 nan 0.000 0.493 153 G N 1.003 109.788 108.800 -0.025 0.000 2.175 153 G HA2 -0.202 3.756 3.960 -0.003 0.000 0.244 153 G HA3 -0.202 3.756 3.960 -0.003 0.000 0.244 153 G C 0.453 175.362 174.900 0.016 0.000 0.982 153 G CA 0.304 45.402 45.100 -0.002 0.000 0.641 153 G HN 1.192 nan 8.290 nan 0.000 0.527 154 S N 1.370 117.074 115.700 0.006 0.000 2.510 154 S HA 0.495 4.963 4.470 -0.003 0.000 0.279 154 S C 0.616 175.273 174.600 0.094 0.000 1.284 154 S CA -0.059 58.167 58.200 0.045 0.000 1.059 154 S CB 0.667 63.896 63.200 0.049 0.000 0.901 154 S HN 0.311 nan 8.310 nan 0.000 0.491 155 I N 6.632 127.301 120.570 0.165 0.000 2.297 155 I HA 0.281 4.449 4.170 -0.003 0.000 0.291 155 I C -2.082 174.161 176.117 0.210 0.000 1.033 155 I CA -3.184 58.232 61.300 0.193 0.000 1.253 155 I CB 0.573 38.739 38.000 0.278 0.000 1.396 155 I HN 0.294 nan 8.210 nan 0.000 0.476 156 P HA 0.200 nan 4.420 nan 0.000 0.271 156 P C 0.246 177.643 177.300 0.162 0.000 1.226 156 P CA -0.055 63.135 63.100 0.149 0.000 0.765 156 P CB 1.655 33.403 31.700 0.080 0.000 0.835 157 L N 2.504 123.848 121.223 0.201 0.000 2.433 157 L HA 0.296 4.635 4.340 -0.003 0.000 0.200 157 L C 0.767 177.739 176.870 0.170 0.000 1.059 157 L CA 0.386 55.353 54.840 0.213 0.000 0.835 157 L CB 0.045 42.279 42.059 0.292 0.000 1.076 157 L HN 0.275 nan 8.230 nan 0.000 0.481 158 L N 0.251 121.586 121.223 0.186 0.000 2.470 158 L HA 0.461 4.799 4.340 -0.003 0.000 0.268 158 L C -1.482 175.551 176.870 0.272 0.000 0.964 158 L CA -0.022 54.920 54.840 0.171 0.000 0.839 158 L CB 1.977 44.085 42.059 0.081 0.000 1.276 158 L HN 0.036 nan 8.230 nan 0.000 0.403 159 Q N 4.031 124.022 119.800 0.319 0.000 2.389 159 Q HA 0.644 4.982 4.340 -0.003 0.000 0.277 159 Q C -1.821 174.401 176.000 0.369 0.000 1.082 159 Q CA -0.991 55.002 55.803 0.316 0.000 0.810 159 Q CB 3.274 32.099 28.738 0.146 0.000 1.374 159 Q HN 0.595 nan 8.270 nan 0.000 0.422 160 L N 1.858 123.102 121.223 0.034 0.000 2.372 160 L HA 0.400 4.738 4.340 -0.003 0.000 0.274 160 L C -1.178 175.246 176.870 -0.744 0.000 0.988 160 L CA -0.398 54.113 54.840 -0.549 0.000 0.833 160 L CB 1.550 42.974 42.059 -1.059 0.000 1.236 160 L HN 0.481 nan 8.230 nan 0.000 0.410 161 D N 5.113 124.676 120.400 -1.395 0.000 2.358 161 D HA 0.146 4.784 4.640 -0.003 0.000 0.258 161 D C 0.402 176.248 176.300 -0.756 0.000 1.223 161 D CA 0.068 52.960 54.000 -1.846 0.000 0.886 161 D CB 0.861 40.473 40.800 -1.979 0.000 1.120 161 D HN 0.481 nan 8.370 nan 0.000 0.482 162 M N 2.919 122.155 119.600 -0.607 0.000 2.404 162 M HA 0.127 4.605 4.480 -0.003 0.000 0.271 162 M C -0.574 175.733 176.300 0.012 0.000 1.128 162 M CA -0.484 54.731 55.300 -0.142 0.000 0.982 162 M CB -0.614 31.884 32.600 -0.171 0.000 1.445 162 M HN 0.329 nan 8.290 nan 0.000 0.495 163 W N 1.736 122.734 121.300 -0.503 0.000 2.190 163 W HA 0.106 4.764 4.660 -0.003 0.000 0.330 163 W C 1.498 177.640 176.519 -0.629 0.000 1.299 163 W CA -0.002 57.009 57.345 -0.557 0.000 1.215 163 W CB 0.331 29.265 29.460 -0.876 0.000 1.147 163 W HN 0.306 nan 8.180 nan 0.000 0.563 164 E N 0.512 120.462 120.200 -0.417 0.000 2.160 164 E HA -0.299 4.049 4.350 -0.003 0.000 0.195 164 E C 1.940 178.103 176.600 -0.728 0.000 0.991 164 E CA 1.745 57.687 56.400 -0.764 0.000 0.810 164 E CB -0.276 29.147 29.700 -0.463 0.000 0.742 164 E HN 0.648 nan 8.360 nan 0.000 0.466 165 H N -0.698 118.163 119.070 -0.347 0.000 2.518 165 H HA 0.124 4.678 4.556 -0.003 0.000 0.289 165 H C 1.800 176.867 175.328 -0.435 0.000 1.051 165 H CA 0.760 56.603 56.048 -0.342 0.000 1.280 165 H CB 0.004 29.502 29.762 -0.440 0.000 1.380 165 H HN 0.122 nan 8.280 nan 0.000 0.566 166 A N 0.929 123.495 122.820 -0.423 0.000 2.119 166 A HA 0.039 4.357 4.320 -0.003 0.000 0.216 166 A C 1.454 178.920 177.584 -0.197 0.000 1.152 166 A CA 0.907 52.785 52.037 -0.265 0.000 0.708 166 A CB -0.568 18.332 19.000 -0.166 0.000 0.805 166 A HN 0.660 nan 8.150 nan 0.000 0.460 167 F N -6.952 112.797 119.950 -0.335 0.000 2.995 167 F HA 0.344 4.870 4.527 -0.003 0.000 0.382 167 F C 1.195 176.971 175.800 -0.041 0.000 1.019 167 F CA -0.727 57.075 58.000 -0.329 0.000 1.078 167 F CB -0.196 38.226 39.000 -0.963 0.000 1.192 167 F HN -0.034 nan 8.300 nan 0.000 0.553 168 Y N 1.907 121.897 120.300 -0.516 0.000 2.207 168 Y HA -0.115 4.434 4.550 -0.003 0.000 0.287 168 Y C 2.131 178.003 175.900 -0.047 0.000 1.156 168 Y CA 2.296 60.252 58.100 -0.242 0.000 1.182 168 Y CB -0.161 38.101 38.460 -0.330 0.000 0.979 168 Y HN 0.170 nan 8.280 nan 0.000 0.521 169 L N -0.453 120.821 121.223 0.085 0.000 2.131 169 L HA -0.259 4.079 4.340 -0.003 0.000 0.210 169 L C 2.443 179.299 176.870 -0.023 0.000 1.092 169 L CA 1.883 56.756 54.840 0.056 0.000 0.759 169 L CB -0.396 41.701 42.059 0.063 0.000 0.903 169 L HN 0.332 nan 8.230 nan 0.000 0.435 170 Q N -1.223 118.544 119.800 -0.056 0.000 2.287 170 Q HA -0.076 4.262 4.340 -0.003 0.000 0.201 170 Q C 1.609 177.406 176.000 -0.338 0.000 0.946 170 Q CA 0.660 56.328 55.803 -0.226 0.000 0.868 170 Q CB 0.234 28.779 28.738 -0.321 0.000 0.967 170 Q HN 0.437 nan 8.270 nan 0.000 0.516 171 Y N 0.255 120.582 120.300 0.045 0.000 2.458 171 Y HA 0.218 4.766 4.550 -0.003 0.000 0.256 171 Y C 0.557 176.405 175.900 -0.087 0.000 1.159 171 Y CA -0.127 57.997 58.100 0.040 0.000 1.261 171 Y CB 0.613 39.152 38.460 0.131 0.000 1.119 171 Y HN 0.005 nan 8.280 nan 0.000 0.524 172 K N 0.304 120.574 120.400 -0.218 0.000 1.791 172 K HA -0.319 3.999 4.320 -0.003 0.000 0.140 172 K C 1.003 177.195 176.600 -0.679 0.000 1.312 172 K CA 1.904 57.727 56.287 -0.774 0.000 0.382 172 K CB -1.525 30.758 32.500 -0.362 0.000 0.635 172 K HN 0.434 nan 8.250 nan 0.000 0.838 173 N N 0.949 119.480 118.700 -0.282 0.000 2.422 173 N HA -0.013 4.725 4.740 -0.003 0.000 0.181 173 N C 0.034 175.598 175.510 0.090 0.000 1.080 173 N CA 0.807 53.891 53.050 0.056 0.000 0.893 173 N CB 0.163 38.712 38.487 0.103 0.000 0.973 173 N HN 0.161 nan 8.380 nan 0.000 0.456 174 V N 2.395 122.341 119.914 0.054 0.000 2.242 174 V HA 0.075 4.193 4.120 -0.003 0.000 0.242 174 V C 1.425 177.484 176.094 -0.059 0.000 1.240 174 V CA -0.082 62.236 62.300 0.031 0.000 1.211 174 V CB -0.357 31.507 31.823 0.069 0.000 1.338 174 V HN 0.169 nan 8.190 nan 0.000 0.499 175 K N 3.077 123.382 120.400 -0.159 0.000 2.097 175 K HA -0.115 4.203 4.320 -0.003 0.000 0.206 175 K C 2.283 178.721 176.600 -0.271 0.000 1.049 175 K CA 1.385 57.435 56.287 -0.396 0.000 0.933 175 K CB -0.201 32.095 32.500 -0.341 0.000 0.717 175 K HN 0.754 nan 8.250 nan 0.000 0.442 176 G N 1.711 110.423 108.800 -0.147 0.000 2.442 176 G HA2 -0.270 3.688 3.960 -0.003 0.000 0.219 176 G HA3 -0.270 3.688 3.960 -0.003 0.000 0.219 176 G C 0.979 175.818 174.900 -0.102 0.000 1.141 176 G CA 1.155 46.198 45.100 -0.096 0.000 0.763 176 G HN 0.212 nan 8.290 nan 0.000 0.554 177 D N -0.936 119.395 120.400 -0.114 0.000 2.149 177 D HA -0.077 4.561 4.640 -0.003 0.000 0.201 177 D C 1.914 177.950 176.300 -0.440 0.000 0.972 177 D CA 0.561 54.487 54.000 -0.124 0.000 0.835 177 D CB -0.301 40.532 40.800 0.056 0.000 0.966 177 D HN 0.378 nan 8.370 nan 0.000 0.476 178 Y N 1.654 121.425 120.300 -0.882 0.000 2.145 178 Y HA -0.191 4.358 4.550 -0.002 0.000 0.286 178 Y C 2.052 177.709 175.900 -0.404 0.000 1.145 178 Y CA 1.023 58.485 58.100 -1.063 0.000 1.148 178 Y CB -0.556 37.392 38.460 -0.853 0.000 0.981 178 Y HN -0.187 nan 8.280 nan 0.000 0.507 179 V N 1.296 120.891 119.914 -0.532 0.000 2.343 179 V HA -0.290 3.829 4.120 -0.003 0.000 0.247 179 V C 2.489 178.557 176.094 -0.043 0.000 1.051 179 V CA 2.327 64.371 62.300 -0.427 0.000 1.036 179 V CB -0.809 30.874 31.823 -0.233 0.000 0.654 179 V HN 0.372 nan 8.190 nan 0.000 0.451 180 K N -0.016 120.423 120.400 0.064 0.000 2.057 180 K HA -0.206 4.112 4.320 -0.003 0.000 0.207 180 K C 2.442 179.168 176.600 0.211 0.000 1.049 180 K CA 1.826 58.255 56.287 0.237 0.000 0.931 180 K CB -0.295 32.283 32.500 0.130 0.000 0.714 180 K HN 0.383 nan 8.250 nan 0.000 0.440 181 S N -0.290 115.478 115.700 0.114 0.000 2.406 181 S HA -0.139 4.329 4.470 -0.003 0.000 0.228 181 S C 1.468 176.138 174.600 0.117 0.000 1.020 181 S CA 0.887 59.209 58.200 0.203 0.000 0.965 181 S CB -0.350 63.064 63.200 0.356 0.000 0.798 181 S HN 0.612 nan 8.310 nan 0.000 0.488 182 W N 0.899 122.087 121.300 -0.187 0.000 2.402 182 W HA -0.038 4.621 4.660 -0.002 0.000 0.286 182 W C 1.307 177.651 176.519 -0.291 0.000 1.221 182 W CA 1.031 58.202 57.345 -0.289 0.000 1.257 182 W CB -0.673 28.450 29.460 -0.560 0.000 1.120 182 W HN 0.389 nan 8.180 nan 0.000 0.551 183 W N 0.820 122.006 121.300 -0.190 0.000 2.364 183 W HA -0.196 4.461 4.660 -0.004 0.000 0.281 183 W C 1.939 178.202 176.519 -0.427 0.000 1.219 183 W CA 1.600 58.723 57.345 -0.369 0.000 1.220 183 W CB -0.877 28.535 29.460 -0.081 0.000 1.127 183 W HN -0.067 nan 8.180 nan 0.000 0.556 184 N N -0.380 118.165 118.700 -0.258 0.000 2.381 184 N HA -0.118 4.620 4.740 -0.003 0.000 0.182 184 N C 1.347 176.558 175.510 -0.499 0.000 1.025 184 N CA 1.535 54.313 53.050 -0.453 0.000 0.888 184 N CB -0.166 37.746 38.487 -0.958 0.000 0.965 184 N HN 0.079 nan 8.380 nan 0.000 0.438 185 V N -2.912 116.675 119.914 -0.546 0.000 3.427 185 V HA 0.295 4.413 4.120 -0.003 0.000 0.305 185 V C 0.402 176.170 176.094 -0.544 0.000 1.412 185 V CA -0.415 61.618 62.300 -0.445 0.000 1.086 185 V CB -0.366 31.270 31.823 -0.311 0.000 0.964 185 V HN -0.175 nan 8.190 nan 0.000 0.439 186 V N 2.778 122.251 119.914 -0.735 0.000 2.529 186 V HA 0.051 4.169 4.120 -0.003 0.000 0.292 186 V C 0.744 176.414 176.094 -0.708 0.000 1.028 186 V CA 0.448 62.196 62.300 -0.920 0.000 1.074 186 V CB 0.305 31.377 31.823 -1.251 0.000 0.958 186 V HN 0.731 nan 8.190 nan 0.000 0.481 187 N N 3.899 122.273 118.700 -0.545 0.000 2.602 187 N HA 0.118 4.856 4.740 -0.003 0.000 0.238 187 N C 0.518 175.852 175.510 -0.294 0.000 1.084 187 N CA -0.499 52.372 53.050 -0.299 0.000 0.952 187 N CB 0.282 38.688 38.487 -0.136 0.000 1.244 187 N HN 0.750 nan 8.380 nan 0.000 0.512 188 W N 1.787 123.051 121.300 -0.060 0.000 2.468 188 W HA -0.074 4.584 4.660 -0.003 0.000 0.262 188 W C 1.526 178.037 176.519 -0.014 0.000 1.241 188 W CA -0.176 57.144 57.345 -0.041 0.000 1.232 188 W CB 0.262 29.677 29.460 -0.075 0.000 1.124 188 W HN 0.539 nan 8.180 nan 0.000 0.597 189 D N -0.120 120.372 120.400 0.153 0.000 2.149 189 D HA -0.177 4.461 4.640 -0.003 0.000 0.201 189 D C 1.472 177.828 176.300 0.094 0.000 0.972 189 D CA 1.688 55.755 54.000 0.111 0.000 0.835 189 D CB -0.472 40.371 40.800 0.071 0.000 0.966 189 D HN 0.248 nan 8.370 nan 0.000 0.476 190 D N 0.207 120.643 120.400 0.060 0.000 2.097 190 D HA -0.125 4.514 4.640 -0.003 0.000 0.197 190 D C 2.098 178.450 176.300 0.086 0.000 0.984 190 D CA 0.902 54.935 54.000 0.056 0.000 0.826 190 D CB 0.172 40.988 40.800 0.027 0.000 0.973 190 D HN -0.111 nan 8.370 nan 0.000 0.460 191 V N 0.938 120.905 119.914 0.087 0.000 2.332 191 V HA -0.246 3.872 4.120 -0.003 0.000 0.248 191 V C 2.593 178.824 176.094 0.227 0.000 1.055 191 V CA 1.858 64.252 62.300 0.155 0.000 1.038 191 V CB -1.076 30.858 31.823 0.184 0.000 0.651 191 V HN 0.369 nan 8.190 nan 0.000 0.450 192 A N -0.196 122.762 122.820 0.230 0.000 1.933 192 A HA -0.189 4.129 4.320 -0.003 0.000 0.218 192 A C 2.164 179.873 177.584 0.208 0.000 1.175 192 A CA 2.082 54.258 52.037 0.233 0.000 0.628 192 A CB -0.525 18.582 19.000 0.180 0.000 0.814 192 A HN 0.471 nan 8.150 nan 0.000 0.444 193 L N -0.064 121.244 121.223 0.142 0.000 2.056 193 L HA -0.084 4.254 4.340 -0.003 0.000 0.207 193 L C 2.391 179.311 176.870 0.084 0.000 1.078 193 L CA 1.832 56.727 54.840 0.092 0.000 0.749 193 L CB -0.530 41.570 42.059 0.069 0.000 0.901 193 L HN 0.351 nan 8.230 nan 0.000 0.433 194 R N -1.513 119.057 120.500 0.116 0.000 2.092 194 R HA -0.162 4.176 4.340 -0.003 0.000 0.231 194 R C 2.221 178.587 176.300 0.110 0.000 1.119 194 R CA 1.564 57.728 56.100 0.105 0.000 0.970 194 R CB -0.705 29.673 30.300 0.130 0.000 0.864 194 R HN 0.361 nan 8.270 nan 0.000 0.440 195 F N 1.764 121.714 119.950 -0.001 0.000 2.146 195 F HA -0.121 4.401 4.527 -0.007 0.000 0.298 195 F C 2.160 177.852 175.800 -0.179 0.000 1.096 195 F CA 1.289 59.245 58.000 -0.073 0.000 1.275 195 F CB -0.265 38.745 39.000 0.016 0.000 1.008 195 F HN -0.166 nan 8.300 nan 0.000 0.480 196 S N 0.234 115.838 115.700 -0.159 0.000 2.356 196 S HA -0.205 4.263 4.470 -0.003 0.000 0.223 196 S C 1.817 176.251 174.600 -0.276 0.000 1.032 196 S CA 1.691 59.736 58.200 -0.259 0.000 1.005 196 S CB -0.441 62.713 63.200 -0.075 0.000 0.867 196 S HN 0.527 nan 8.310 nan 0.000 0.449 197 E N 1.010 121.108 120.200 -0.171 0.000 2.216 197 E HA 0.053 4.401 4.350 -0.003 0.000 0.192 197 E C 2.242 178.730 176.600 -0.186 0.000 0.988 197 E CA 0.685 57.003 56.400 -0.137 0.000 0.834 197 E CB -0.160 29.505 29.700 -0.058 0.000 0.772 197 E HN 0.502 nan 8.360 nan 0.000 0.479 198 A N 1.619 124.272 122.820 -0.278 0.000 1.897 198 A HA -0.116 4.202 4.320 -0.003 0.000 0.215 198 A C 2.061 179.282 177.584 -0.604 0.000 1.181 198 A CA 0.873 52.706 52.037 -0.339 0.000 0.620 198 A CB -0.276 18.529 19.000 -0.324 0.000 0.821 198 A HN 0.030 nan 8.150 nan 0.000 0.443 199 R N -0.957 118.974 120.500 -0.948 0.000 2.241 199 R HA -0.049 4.289 4.340 -0.003 0.000 0.224 199 R C 1.424 177.519 176.300 -0.341 0.000 1.101 199 R CA 1.090 56.664 56.100 -0.877 0.000 0.995 199 R CB -0.268 29.438 30.300 -0.990 0.000 0.870 199 R HN 0.360 nan 8.270 nan 0.000 0.463 200 V N 0.335 120.094 119.914 -0.258 0.000 3.577 200 V HA 0.264 4.382 4.120 -0.003 0.000 0.294 200 V C 0.534 176.598 176.094 -0.049 0.000 1.317 200 V CA -0.009 62.217 62.300 -0.124 0.000 1.169 200 V CB -0.244 31.512 31.823 -0.113 0.000 1.011 200 V HN 0.264 nan 8.190 nan 0.000 0.426 201 A N 0.000 122.810 122.820 -0.017 0.000 2.254 201 A HA 0.000 4.318 4.320 -0.003 0.000 0.244 201 A CA 0.000 52.063 52.037 0.043 0.000 0.836 201 A CB 0.000 19.057 19.000 0.095 0.000 0.831 201 A HN 0.000 nan 8.150 nan 0.000 0.486