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 1xuq_1_A DATA FIRST_RESID 3 DATA SEQUENCE KHELPNLPYA YDALEPHFDK ETMNIHHTKH HNTYITNLNA ALEGHAELAD DATA SEQUENCE KSVEELVANL NEVPEAIRTA VRNNGGGHAN HTFFWTILSP NGGGQPVGEL DATA SEQUENCE ATAIEAKFGS FDAFKEEFAK AGATRFGSGW AWLVVNNGEL EVTSTPNQDS DATA SEQUENCE PLTEGKTPVI GLDVWEHAYY LNYQNRRPDY IGAFWNVVDW NAAEKRYQEA 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.543 176.600 -0.096 0.000 0.988 3 K CA 0.000 56.242 56.287 -0.074 0.000 0.838 3 K CB 0.000 32.419 32.500 -0.135 0.000 1.064 4 H N 2.645 121.737 119.070 0.036 0.000 2.764 4 H HA 0.276 5.104 4.556 0.453 0.000 0.341 4 H C -0.378 174.937 175.328 -0.023 0.000 1.072 4 H CA 0.840 56.916 56.048 0.047 0.000 1.444 4 H CB 1.015 30.804 29.762 0.045 0.000 1.458 4 H HN 0.198 nan 8.280 nan 0.000 0.572 5 E N 1.323 121.595 120.200 0.120 0.000 2.288 5 E HA 0.195 4.817 4.350 0.454 0.000 0.268 5 E C -0.791 175.822 176.600 0.021 0.000 0.885 5 E CA -1.129 55.293 56.400 0.036 0.000 0.767 5 E CB 2.551 32.280 29.700 0.048 0.000 1.220 5 E HN 0.228 nan 8.360 nan 0.000 0.427 6 L N 4.522 125.706 121.223 -0.066 0.000 2.418 6 L HA 0.248 4.861 4.340 0.454 0.000 0.274 6 L C -2.187 174.702 176.870 0.031 0.000 1.135 6 L CA -1.092 53.675 54.840 -0.122 0.000 0.870 6 L CB 0.133 42.039 42.059 -0.254 0.000 1.154 6 L HN 0.334 nan 8.230 nan 0.000 0.462 7 P HA 0.144 nan 4.420 nan 0.000 0.275 7 P C -0.914 176.500 177.300 0.190 0.000 1.227 7 P CA -0.344 62.870 63.100 0.191 0.000 0.781 7 P CB 0.485 32.356 31.700 0.286 0.000 0.906 8 N N 1.544 120.290 118.700 0.077 0.000 2.453 8 N HA 0.101 5.113 4.740 0.454 0.000 0.253 8 N C 0.418 175.788 175.510 -0.234 0.000 1.252 8 N CA -0.122 52.914 53.050 -0.024 0.000 0.917 8 N CB 0.108 38.564 38.487 -0.052 0.000 1.117 8 N HN 0.386 nan 8.380 nan 0.000 0.442 9 L N 2.428 123.297 121.223 -0.590 0.000 2.483 9 L HA 0.074 4.686 4.340 0.454 0.000 0.276 9 L C -0.925 175.523 176.870 -0.704 0.000 1.213 9 L CA -1.082 53.234 54.840 -0.872 0.000 0.843 9 L CB 0.098 41.407 42.059 -1.251 0.000 1.107 9 L HN 0.427 nan 8.230 nan 0.000 0.487 10 P HA 0.006 nan 4.420 nan 0.000 0.245 10 P C -1.271 175.748 177.300 -0.469 0.000 1.212 10 P CA 0.773 63.554 63.100 -0.530 0.000 0.774 10 P CB 0.064 31.582 31.700 -0.302 0.000 0.999 11 Y N -3.701 116.490 120.300 -0.181 0.000 2.689 11 Y HA 0.723 5.283 4.550 0.016 0.000 0.333 11 Y C -0.241 175.524 175.900 -0.225 0.000 1.208 11 Y CA -2.931 55.078 58.100 -0.152 0.000 1.055 11 Y CB 0.029 38.419 38.460 -0.116 0.000 1.304 11 Y HN -0.196 nan 8.280 nan 0.000 0.455 12 A N 0.228 123.090 122.820 0.069 0.000 2.448 12 A HA 0.227 4.820 4.320 0.454 0.000 0.239 12 A C -0.008 177.597 177.584 0.035 0.000 1.080 12 A CA -0.128 51.920 52.037 0.019 0.000 0.779 12 A CB -0.300 18.745 19.000 0.075 0.000 1.026 12 A HN 0.866 nan 8.150 nan 0.000 0.499 13 Y N 0.069 120.412 120.300 0.071 0.000 2.333 13 Y HA -0.162 4.699 4.550 0.518 0.000 0.290 13 Y C 1.798 177.760 175.900 0.103 0.000 1.144 13 Y CA 1.933 60.081 58.100 0.080 0.000 1.228 13 Y CB -0.003 38.485 38.460 0.047 0.000 0.985 13 Y HN 0.784 nan 8.280 nan 0.000 0.542 14 D N -1.023 119.501 120.400 0.207 0.000 2.342 14 D HA 0.105 5.017 4.640 0.454 0.000 0.221 14 D C 1.605 177.953 176.300 0.079 0.000 1.101 14 D CA 0.619 54.700 54.000 0.135 0.000 0.837 14 D CB -0.334 40.529 40.800 0.105 0.000 0.938 14 D HN 0.187 nan 8.370 nan 0.000 0.508 15 A N 0.401 123.259 122.820 0.063 0.000 2.066 15 A HA 0.073 4.665 4.320 0.454 0.000 0.218 15 A C 1.981 179.516 177.584 -0.080 0.000 1.157 15 A CA 0.485 52.517 52.037 -0.009 0.000 0.670 15 A CB -0.474 18.522 19.000 -0.007 0.000 0.804 15 A HN 0.350 nan 8.150 nan 0.000 0.453 16 L N 0.060 121.242 121.223 -0.068 0.000 2.653 16 L HA 0.138 4.751 4.340 0.454 0.000 0.231 16 L C 0.026 176.919 176.870 0.038 0.000 1.153 16 L CA -0.338 54.467 54.840 -0.059 0.000 0.933 16 L CB -0.246 41.750 42.059 -0.105 0.000 1.175 16 L HN 0.243 nan 8.230 nan 0.000 0.473 17 E N 2.199 122.411 120.200 0.020 0.000 2.398 17 E HA 0.065 4.688 4.350 0.454 0.000 0.263 17 E C -1.430 175.042 176.600 -0.212 0.000 1.046 17 E CA -1.141 55.239 56.400 -0.034 0.000 0.908 17 E CB 0.895 30.592 29.700 -0.004 0.000 0.963 17 E HN 0.022 nan 8.360 nan 0.000 0.431 18 P HA 0.017 nan 4.420 nan 0.000 0.257 18 P C 0.559 177.762 177.300 -0.161 0.000 1.281 18 P CA 0.556 63.511 63.100 -0.243 0.000 0.826 18 P CB 0.279 31.851 31.700 -0.214 0.000 1.237 19 H N -0.198 118.956 119.070 0.139 0.000 2.307 19 H HA 0.080 4.899 4.556 0.438 0.000 0.303 19 H C 0.303 175.992 175.328 0.602 0.000 1.073 19 H CA 0.787 56.981 56.048 0.242 0.000 1.338 19 H CB -0.363 29.377 29.762 -0.037 0.000 1.389 19 H HN 0.116 nan 8.280 nan 0.000 0.503 20 F N 3.297 123.455 119.950 0.346 0.000 2.426 20 F HA 0.170 4.905 4.527 0.347 0.000 0.348 20 F C 0.458 176.395 175.800 0.228 0.000 1.124 20 F CA -2.238 55.974 58.000 0.353 0.000 1.008 20 F CB 0.814 40.031 39.000 0.362 0.000 1.139 20 F HN 0.093 nan 8.300 nan 0.000 0.452 21 D N 2.789 123.410 120.400 0.367 0.000 2.362 21 D HA 0.031 4.944 4.640 0.454 0.000 0.242 21 D C 0.814 177.254 176.300 0.233 0.000 1.132 21 D CA -0.319 53.808 54.000 0.212 0.000 0.907 21 D CB 1.486 42.360 40.800 0.124 0.000 1.195 21 D HN 0.698 nan 8.370 nan 0.000 0.429 22 K N 0.984 121.492 120.400 0.180 0.000 2.211 22 K HA -0.171 4.421 4.320 0.454 0.000 0.203 22 K C 1.089 177.793 176.600 0.173 0.000 1.050 22 K CA 0.915 57.321 56.287 0.198 0.000 0.945 22 K CB -0.028 32.564 32.500 0.153 0.000 0.732 22 K HN 0.223 nan 8.250 nan 0.000 0.451 23 E N 1.111 121.388 120.200 0.128 0.000 2.072 23 E HA -0.083 4.540 4.350 0.454 0.000 0.191 23 E C 1.978 178.663 176.600 0.141 0.000 0.985 23 E CA 1.818 58.276 56.400 0.097 0.000 0.801 23 E CB -0.408 29.332 29.700 0.067 0.000 0.750 23 E HN 0.309 nan 8.360 nan 0.000 0.452 24 T N 0.907 115.569 114.554 0.180 0.000 2.737 24 T HA -0.127 4.495 4.350 0.454 0.000 0.265 24 T C 1.710 176.621 174.700 0.352 0.000 1.038 24 T CA 1.248 63.486 62.100 0.231 0.000 1.144 24 T CB -0.109 68.880 68.868 0.203 0.000 0.866 24 T HN 0.062 nan 8.240 nan 0.000 0.434 25 M N 1.762 121.589 119.600 0.378 0.000 2.082 25 M HA -0.126 4.627 4.480 0.454 0.000 0.258 25 M C 2.206 178.778 176.300 0.454 0.000 1.069 25 M CA 1.332 56.897 55.300 0.441 0.000 1.102 25 M CB -1.595 31.256 32.600 0.418 0.000 1.336 25 M HN 0.386 nan 8.290 nan 0.000 0.404 26 N N 0.806 119.700 118.700 0.322 0.000 2.007 26 N HA -0.171 4.842 4.740 0.454 0.000 0.197 26 N C 1.786 177.384 175.510 0.147 0.000 1.050 26 N CA 1.744 54.833 53.050 0.066 0.000 0.856 26 N CB -0.040 38.366 38.487 -0.135 0.000 1.050 26 N HN 0.284 nan 8.380 nan 0.000 0.423 27 I N 0.080 120.749 120.570 0.164 0.000 2.226 27 I HA -0.246 4.196 4.170 0.454 0.000 0.245 27 I C 2.545 178.863 176.117 0.336 0.000 1.100 27 I CA 1.027 62.426 61.300 0.165 0.000 1.374 27 I CB -0.599 37.486 38.000 0.142 0.000 1.057 27 I HN 0.363 nan 8.210 nan 0.000 0.413 28 H N -0.331 118.938 119.070 0.332 0.000 2.353 28 H HA -0.246 4.579 4.556 0.448 0.000 0.300 28 H C 2.425 178.064 175.328 0.518 0.000 1.090 28 H CA 1.823 58.129 56.048 0.431 0.000 1.327 28 H CB 0.119 30.202 29.762 0.536 0.000 1.383 28 H HN 0.412 nan 8.280 nan 0.000 0.508 29 H N -0.580 118.710 119.070 0.366 0.000 2.329 29 H HA -0.081 4.782 4.556 0.511 0.000 0.306 29 H C 2.194 177.622 175.328 0.166 0.000 1.062 29 H CA 1.729 57.892 56.048 0.191 0.000 1.364 29 H CB 0.132 29.813 29.762 -0.136 0.000 1.409 29 H HN 0.471 nan 8.280 nan 0.000 0.519 30 T N -1.647 112.929 114.554 0.036 0.000 3.081 30 T HA 0.088 4.711 4.350 0.454 0.000 0.255 30 T C 1.376 176.009 174.700 -0.112 0.000 1.113 30 T CA 0.056 62.075 62.100 -0.135 0.000 1.082 30 T CB 0.326 69.141 68.868 -0.088 0.000 0.939 30 T HN 0.124 nan 8.240 nan 0.000 0.506 31 K N 0.339 120.697 120.400 -0.070 0.000 2.313 31 K HA 0.275 4.867 4.320 0.454 0.000 0.215 31 K C 2.244 178.695 176.600 -0.250 0.000 1.109 31 K CA 0.597 56.777 56.287 -0.178 0.000 0.895 31 K CB -0.776 31.584 32.500 -0.233 0.000 1.234 31 K HN 0.342 nan 8.250 nan 0.000 0.463 32 H N 0.724 119.704 119.070 -0.150 0.000 2.270 32 H HA -0.097 4.729 4.556 0.450 0.000 0.299 32 H C 2.233 177.352 175.328 -0.349 0.000 1.077 32 H CA 1.957 57.801 56.048 -0.340 0.000 1.294 32 H CB -0.246 29.303 29.762 -0.355 0.000 1.371 32 H HN 0.426 nan 8.280 nan 0.000 0.491 33 H N 0.687 119.733 119.070 -0.040 0.000 2.293 33 H HA -0.119 4.701 4.556 0.441 0.000 0.300 33 H C 2.405 177.741 175.328 0.014 0.000 1.082 33 H CA 0.906 57.007 56.048 0.088 0.000 1.308 33 H CB 0.139 30.102 29.762 0.336 0.000 1.375 33 H HN 0.284 nan 8.280 nan 0.000 0.495 34 N N -0.542 118.137 118.700 -0.034 0.000 2.091 34 N HA -0.168 4.844 4.740 0.454 0.000 0.193 34 N C 1.493 176.933 175.510 -0.117 0.000 1.021 34 N CA 1.956 54.922 53.050 -0.140 0.000 0.862 34 N CB -0.061 38.324 38.487 -0.171 0.000 1.018 34 N HN 0.361 nan 8.380 nan 0.000 0.429 35 T N -0.060 114.387 114.554 -0.179 0.000 2.821 35 T HA -0.090 4.532 4.350 0.454 0.000 0.267 35 T C 1.356 175.970 174.700 -0.144 0.000 1.046 35 T CA 0.907 62.882 62.100 -0.209 0.000 1.139 35 T CB -0.339 68.337 68.868 -0.321 0.000 0.871 35 T HN 0.300 nan 8.240 nan 0.000 0.454 36 Y N 1.254 121.556 120.300 0.004 0.000 2.165 36 Y HA -0.034 4.784 4.550 0.446 0.000 0.286 36 Y C 2.183 178.077 175.900 -0.010 0.000 1.155 36 Y CA 0.201 58.318 58.100 0.028 0.000 1.164 36 Y CB -0.810 37.700 38.460 0.083 0.000 0.978 36 Y HN 0.236 nan 8.280 nan 0.000 0.513 37 I N -1.011 119.608 120.570 0.083 0.000 2.252 37 I HA -0.293 4.150 4.170 0.454 0.000 0.245 37 I C 2.209 178.303 176.117 -0.037 0.000 1.102 37 I CA 1.646 62.893 61.300 -0.089 0.000 1.385 37 I CB -0.671 37.192 38.000 -0.228 0.000 1.064 37 I HN 0.173 nan 8.210 nan 0.000 0.414 38 T N 0.894 115.428 114.554 -0.033 0.000 2.652 38 T HA -0.162 4.461 4.350 0.454 0.000 0.267 38 T C 1.714 176.416 174.700 0.005 0.000 1.039 38 T CA 1.645 63.732 62.100 -0.022 0.000 1.153 38 T CB -0.334 68.508 68.868 -0.043 0.000 0.863 38 T HN 0.284 nan 8.240 nan 0.000 0.428 39 N N 1.098 119.809 118.700 0.017 0.000 2.166 39 N HA -0.017 4.995 4.740 0.454 0.000 0.186 39 N C 1.715 177.252 175.510 0.045 0.000 1.019 39 N CA 0.550 53.623 53.050 0.038 0.000 0.856 39 N CB -0.610 37.914 38.487 0.061 0.000 0.993 39 N HN 0.217 nan 8.380 nan 0.000 0.426 40 L N 1.611 122.861 121.223 0.044 0.000 1.994 40 L HA -0.051 4.562 4.340 0.454 0.000 0.208 40 L C 1.609 178.507 176.870 0.046 0.000 1.071 40 L CA 1.651 56.505 54.840 0.024 0.000 0.745 40 L CB -0.796 41.246 42.059 -0.028 0.000 0.892 40 L HN 0.064 nan 8.230 nan 0.000 0.431 41 N N 0.247 118.985 118.700 0.063 0.000 2.104 41 N HA -0.177 4.836 4.740 0.454 0.000 0.190 41 N C 1.841 177.391 175.510 0.066 0.000 1.024 41 N CA 1.638 54.742 53.050 0.090 0.000 0.853 41 N CB -0.565 37.969 38.487 0.078 0.000 1.008 41 N HN 0.535 nan 8.380 nan 0.000 0.424 42 A N 1.074 123.921 122.820 0.046 0.000 1.908 42 A HA -0.046 4.546 4.320 0.454 0.000 0.218 42 A C 2.376 179.991 177.584 0.051 0.000 1.181 42 A CA 2.135 54.198 52.037 0.043 0.000 0.627 42 A CB -0.876 18.142 19.000 0.031 0.000 0.818 42 A HN 0.339 nan 8.150 nan 0.000 0.445 43 A N -0.631 122.212 122.820 0.039 0.000 1.969 43 A HA 0.056 4.649 4.320 0.454 0.000 0.218 43 A C 1.963 179.549 177.584 0.003 0.000 1.169 43 A CA 1.381 53.428 52.037 0.016 0.000 0.635 43 A CB -0.460 18.537 19.000 -0.006 0.000 0.810 43 A HN 0.476 nan 8.150 nan 0.000 0.445 44 L N -0.230 121.018 121.223 0.042 0.000 2.591 44 L HA 0.076 4.688 4.340 0.454 0.000 0.228 44 L C 0.131 177.114 176.870 0.187 0.000 1.133 44 L CA -0.235 54.651 54.840 0.076 0.000 0.880 44 L CB -0.255 41.867 42.059 0.105 0.000 1.033 44 L HN 0.347 nan 8.230 nan 0.000 0.450 45 E N 1.030 121.322 120.200 0.154 0.000 2.498 45 E HA 0.124 4.746 4.350 0.454 0.000 0.252 45 E C 1.038 177.753 176.600 0.191 0.000 1.025 45 E CA 0.733 57.214 56.400 0.136 0.000 0.938 45 E CB 0.234 29.987 29.700 0.089 0.000 0.947 45 E HN 0.357 nan 8.360 nan 0.000 0.478 46 G N 3.892 112.758 108.800 0.109 0.000 2.159 46 G HA2 -0.224 4.009 3.960 0.454 0.000 0.227 46 G HA3 -0.224 4.009 3.960 0.454 0.000 0.227 46 G C -0.167 174.599 174.900 -0.222 0.000 0.986 46 G CA -0.466 44.613 45.100 -0.035 0.000 0.651 46 G HN 0.722 nan 8.290 nan 0.000 0.523 47 H N -0.241 118.846 119.070 0.028 0.000 2.569 47 H HA 0.565 5.394 4.556 0.455 0.000 0.247 47 H C 1.246 176.592 175.328 0.031 0.000 1.346 47 H CA 0.084 56.149 56.048 0.029 0.000 1.502 47 H CB 1.091 30.875 29.762 0.035 0.000 1.512 47 H HN 0.306 nan 8.280 nan 0.000 0.502 48 A N 2.860 125.732 122.820 0.085 0.000 1.877 48 A HA -0.212 4.380 4.320 0.454 0.000 0.216 48 A C 2.010 179.634 177.584 0.066 0.000 1.186 48 A CA 1.499 53.573 52.037 0.061 0.000 0.620 48 A CB -0.055 18.962 19.000 0.029 0.000 0.822 48 A HN 0.574 nan 8.150 nan 0.000 0.443 49 E N 0.580 120.820 120.200 0.065 0.000 2.181 49 E HA -0.290 4.332 4.350 0.454 0.000 0.225 49 E C 1.766 178.410 176.600 0.073 0.000 1.073 49 E CA 2.158 58.596 56.400 0.064 0.000 0.916 49 E CB -0.792 28.952 29.700 0.073 0.000 0.793 49 E HN 0.669 nan 8.360 nan 0.000 0.472 50 L N -0.324 120.960 121.223 0.101 0.000 2.068 50 L HA 0.053 4.665 4.340 0.454 0.000 0.204 50 L C 2.281 179.216 176.870 0.107 0.000 1.076 50 L CA 0.942 55.840 54.840 0.096 0.000 0.753 50 L CB -0.524 41.589 42.059 0.089 0.000 0.910 50 L HN 0.167 nan 8.230 nan 0.000 0.439 51 A N -0.751 122.133 122.820 0.106 0.000 2.264 51 A HA -0.176 4.416 4.320 0.454 0.000 0.207 51 A C 1.571 179.165 177.584 0.017 0.000 1.196 51 A CA 1.328 53.414 52.037 0.081 0.000 0.778 51 A CB -0.555 18.488 19.000 0.073 0.000 0.779 51 A HN 0.375 nan 8.150 nan 0.000 0.483 52 D N -0.468 119.952 120.400 0.033 0.000 2.366 52 D HA 0.064 4.976 4.640 0.454 0.000 0.205 52 D C 0.543 176.859 176.300 0.026 0.000 1.022 52 D CA 0.420 54.428 54.000 0.014 0.000 0.868 52 D CB 0.133 40.945 40.800 0.020 0.000 0.953 52 D HN 0.315 nan 8.370 nan 0.000 0.514 53 K N 0.661 121.096 120.400 0.059 0.000 2.237 53 K HA 0.226 4.818 4.320 0.454 0.000 0.270 53 K C 0.485 177.156 176.600 0.119 0.000 1.015 53 K CA -0.324 56.008 56.287 0.075 0.000 0.949 53 K CB 1.291 33.838 32.500 0.079 0.000 0.976 53 K HN 0.061 nan 8.250 nan 0.000 0.472 54 S N 0.280 116.040 115.700 0.101 0.000 2.580 54 S HA -0.033 4.709 4.470 0.454 0.000 0.266 54 S C 1.192 175.896 174.600 0.174 0.000 1.354 54 S CA -0.704 57.579 58.200 0.138 0.000 1.008 54 S CB 1.182 64.427 63.200 0.074 0.000 0.898 54 S HN 0.468 nan 8.310 nan 0.000 0.555 55 V N 1.422 121.448 119.914 0.185 0.000 2.548 55 V HA -0.072 4.320 4.120 0.454 0.000 0.249 55 V C 2.164 178.244 176.094 -0.023 0.000 1.055 55 V CA 2.197 64.528 62.300 0.051 0.000 1.065 55 V CB -1.086 30.692 31.823 -0.075 0.000 0.681 55 V HN 0.944 nan 8.190 nan 0.000 0.462 56 E N 0.173 120.357 120.200 -0.026 0.000 2.072 56 E HA -0.216 4.407 4.350 0.454 0.000 0.191 56 E C 2.133 178.707 176.600 -0.043 0.000 0.985 56 E CA 1.543 57.908 56.400 -0.057 0.000 0.801 56 E CB -0.240 29.432 29.700 -0.047 0.000 0.750 56 E HN 0.746 nan 8.360 nan 0.000 0.452 57 E N 0.095 120.290 120.200 -0.008 0.000 2.085 57 E HA -0.212 4.411 4.350 0.454 0.000 0.194 57 E C 1.877 178.473 176.600 -0.006 0.000 0.994 57 E CA 0.709 57.106 56.400 -0.004 0.000 0.801 57 E CB -0.035 29.676 29.700 0.018 0.000 0.743 57 E HN 0.112 nan 8.360 nan 0.000 0.453 58 L N 0.069 121.296 121.223 0.007 0.000 2.012 58 L HA -0.168 4.444 4.340 0.454 0.000 0.210 58 L C 2.254 179.107 176.870 -0.030 0.000 1.073 58 L CA 1.384 56.224 54.840 0.001 0.000 0.748 58 L CB -0.381 41.686 42.059 0.014 0.000 0.891 58 L HN 0.056 nan 8.230 nan 0.000 0.431 59 V N -0.643 119.239 119.914 -0.053 0.000 2.719 59 V HA -0.151 4.241 4.120 0.454 0.000 0.252 59 V C 2.624 178.667 176.094 -0.085 0.000 1.065 59 V CA 1.192 63.444 62.300 -0.079 0.000 1.086 59 V CB -0.850 30.904 31.823 -0.115 0.000 0.700 59 V HN 0.551 nan 8.190 nan 0.000 0.467 60 A N 0.299 123.071 122.820 -0.080 0.000 1.933 60 A HA -0.126 4.466 4.320 0.454 0.000 0.218 60 A C 1.460 179.010 177.584 -0.056 0.000 1.175 60 A CA 1.519 53.509 52.037 -0.079 0.000 0.628 60 A CB -0.294 18.664 19.000 -0.070 0.000 0.814 60 A HN 0.590 nan 8.150 nan 0.000 0.444 61 N N -0.001 118.675 118.700 -0.040 0.000 2.699 61 N HA 0.201 5.214 4.740 0.454 0.000 0.317 61 N C 0.378 175.875 175.510 -0.022 0.000 1.661 61 N CA -0.216 52.818 53.050 -0.026 0.000 0.979 61 N CB 1.063 39.541 38.487 -0.016 0.000 1.329 61 N HN 0.250 nan 8.380 nan 0.000 0.497 62 L N 1.894 123.098 121.223 -0.030 0.000 2.131 62 L HA -0.119 4.493 4.340 0.454 0.000 0.210 62 L C 2.146 179.006 176.870 -0.017 0.000 1.092 62 L CA 1.544 56.368 54.840 -0.026 0.000 0.759 62 L CB -0.351 41.689 42.059 -0.033 0.000 0.903 62 L HN 0.368 nan 8.230 nan 0.000 0.435 63 N N -0.373 118.318 118.700 -0.015 0.000 2.272 63 N HA -0.257 4.755 4.740 0.454 0.000 0.185 63 N C 1.233 176.742 175.510 -0.002 0.000 1.014 63 N CA 1.673 54.719 53.050 -0.008 0.000 0.870 63 N CB -0.528 37.954 38.487 -0.008 0.000 0.975 63 N HN 0.570 nan 8.380 nan 0.000 0.433 64 E N 0.274 120.474 120.200 -0.001 0.000 2.502 64 E HA 0.103 4.726 4.350 0.454 0.000 0.194 64 E C -0.184 176.423 176.600 0.011 0.000 1.062 64 E CA -0.158 56.247 56.400 0.007 0.000 0.867 64 E CB 0.507 30.212 29.700 0.009 0.000 0.888 64 E HN 0.140 nan 8.360 nan 0.000 0.510 65 V N 3.288 123.203 119.914 0.001 0.000 2.530 65 V HA 0.102 4.495 4.120 0.454 0.000 0.282 65 V C -2.100 173.995 176.094 0.002 0.000 1.048 65 V CA -1.871 60.424 62.300 -0.008 0.000 0.997 65 V CB 0.600 32.406 31.823 -0.029 0.000 0.987 65 V HN -0.022 nan 8.190 nan 0.000 0.477 66 P HA 0.000 nan 4.420 nan 0.000 0.265 66 P C 0.909 178.222 177.300 0.020 0.000 1.187 66 P CA 0.146 63.272 63.100 0.042 0.000 0.766 66 P CB 0.596 32.362 31.700 0.110 0.000 0.820 67 E N 2.802 123.018 120.200 0.027 0.000 2.118 67 E HA -0.230 4.393 4.350 0.454 0.000 0.195 67 E C 1.890 178.502 176.600 0.020 0.000 0.992 67 E CA 1.869 58.281 56.400 0.020 0.000 0.804 67 E CB -0.425 29.288 29.700 0.022 0.000 0.741 67 E HN 0.495 nan 8.360 nan 0.000 0.458 68 A N 0.950 123.791 122.820 0.034 0.000 2.019 68 A HA -0.149 4.444 4.320 0.454 0.000 0.219 68 A C 2.133 179.729 177.584 0.020 0.000 1.164 68 A CA 1.525 53.584 52.037 0.038 0.000 0.644 68 A CB -0.541 18.498 19.000 0.065 0.000 0.805 68 A HN 0.416 nan 8.150 nan 0.000 0.449 69 I N -5.277 115.285 120.570 -0.013 0.000 4.082 69 I HA 0.336 4.778 4.170 0.454 0.000 0.337 69 I C 1.731 177.822 176.117 -0.043 0.000 1.352 69 I CA -0.023 61.246 61.300 -0.051 0.000 1.097 69 I CB 0.119 38.021 38.000 -0.163 0.000 1.048 69 I HN 0.116 nan 8.210 nan 0.000 0.393 70 R N 1.494 121.980 120.500 -0.023 0.000 2.081 70 R HA -0.105 4.507 4.340 0.454 0.000 0.235 70 R C 1.963 178.261 176.300 -0.003 0.000 1.131 70 R CA 2.344 58.434 56.100 -0.016 0.000 0.960 70 R CB -0.281 30.015 30.300 -0.006 0.000 0.856 70 R HN 0.368 nan 8.270 nan 0.000 0.436 71 T N 0.473 115.033 114.554 0.010 0.000 2.746 71 T HA -0.127 4.496 4.350 0.454 0.000 0.267 71 T C 1.741 176.461 174.700 0.033 0.000 1.039 71 T CA 1.371 63.486 62.100 0.025 0.000 1.142 71 T CB -0.257 68.630 68.868 0.033 0.000 0.866 71 T HN 0.458 nan 8.240 nan 0.000 0.444 72 A N 0.744 123.580 122.820 0.025 0.000 1.933 72 A HA -0.041 4.551 4.320 0.454 0.000 0.218 72 A C 2.544 180.143 177.584 0.024 0.000 1.175 72 A CA 1.324 53.381 52.037 0.034 0.000 0.628 72 A CB -0.838 18.175 19.000 0.023 0.000 0.814 72 A HN 0.378 nan 8.150 nan 0.000 0.444 73 V N -0.164 119.749 119.914 -0.003 0.000 2.453 73 V HA -0.183 4.209 4.120 0.454 0.000 0.247 73 V C 2.577 178.662 176.094 -0.014 0.000 1.048 73 V CA 1.941 64.231 62.300 -0.017 0.000 1.049 73 V CB -0.791 31.009 31.823 -0.038 0.000 0.672 73 V HN 0.671 nan 8.190 nan 0.000 0.457 74 R N 0.494 120.991 120.500 -0.006 0.000 2.096 74 R HA -0.212 4.401 4.340 0.454 0.000 0.240 74 R C 2.135 178.438 176.300 0.005 0.000 1.139 74 R CA 2.248 58.345 56.100 -0.005 0.000 0.952 74 R CB -0.187 30.118 30.300 0.010 0.000 0.854 74 R HN 0.506 nan 8.270 nan 0.000 0.436 75 N N 0.077 118.800 118.700 0.038 0.000 2.220 75 N HA -0.052 4.961 4.740 0.454 0.000 0.182 75 N C 1.257 176.775 175.510 0.015 0.000 1.023 75 N CA 1.077 54.169 53.050 0.071 0.000 0.856 75 N CB -0.299 38.272 38.487 0.141 0.000 0.997 75 N HN 0.303 nan 8.380 nan 0.000 0.429 76 N N 0.239 118.977 118.700 0.063 0.000 2.336 76 N HA 0.009 5.022 4.740 0.454 0.000 0.177 76 N C 1.777 177.306 175.510 0.033 0.000 1.018 76 N CA 0.805 53.920 53.050 0.108 0.000 0.878 76 N CB -0.245 38.338 38.487 0.161 0.000 0.997 76 N HN 0.212 nan 8.380 nan 0.000 0.433 77 G N 0.854 109.651 108.800 -0.004 0.000 2.421 77 G HA2 -0.186 4.047 3.960 0.454 0.000 0.216 77 G HA3 -0.186 4.047 3.960 0.454 0.000 0.216 77 G C 1.581 176.439 174.900 -0.069 0.000 1.171 77 G CA 1.156 46.237 45.100 -0.032 0.000 0.775 77 G HN 0.385 nan 8.290 nan 0.000 0.543 78 G N 0.854 109.592 108.800 -0.104 0.000 2.446 78 G HA2 0.024 4.257 3.960 0.454 0.000 0.217 78 G HA3 0.024 4.257 3.960 0.454 0.000 0.217 78 G C 1.811 176.565 174.900 -0.243 0.000 1.168 78 G CA 1.421 46.424 45.100 -0.162 0.000 0.771 78 G HN 0.603 nan 8.290 nan 0.000 0.551 79 G N -0.125 108.451 108.800 -0.373 0.000 2.418 79 G HA2 -0.276 3.956 3.960 0.454 0.000 0.217 79 G HA3 -0.276 3.956 3.960 0.454 0.000 0.217 79 G C 1.663 176.471 174.900 -0.154 0.000 1.158 79 G CA 1.489 46.187 45.100 -0.670 0.000 0.771 79 G HN 0.554 nan 8.290 nan 0.000 0.545 80 H N 1.277 120.284 119.070 -0.103 0.000 2.326 80 H HA 0.203 5.029 4.556 0.449 0.000 0.301 80 H C 2.644 177.996 175.328 0.040 0.000 1.081 80 H CA 1.671 57.783 56.048 0.106 0.000 1.334 80 H CB -0.529 29.322 29.762 0.148 0.000 1.385 80 H HN 0.254 nan 8.280 nan 0.000 0.504 81 A N 0.801 123.529 122.820 -0.153 0.000 1.877 81 A HA -0.209 4.384 4.320 0.454 0.000 0.216 81 A C 2.312 179.770 177.584 -0.209 0.000 1.186 81 A CA 1.720 53.624 52.037 -0.221 0.000 0.620 81 A CB -0.510 18.364 19.000 -0.210 0.000 0.822 81 A HN 0.531 nan 8.150 nan 0.000 0.443 82 N N -0.381 118.117 118.700 -0.336 0.000 2.084 82 N HA -0.150 4.863 4.740 0.454 0.000 0.190 82 N C 1.552 176.744 175.510 -0.529 0.000 1.030 82 N CA 1.948 54.625 53.050 -0.620 0.000 0.849 82 N CB -0.710 37.080 38.487 -1.162 0.000 1.012 82 N HN 0.738 nan 8.380 nan 0.000 0.423 83 H N -0.168 118.664 119.070 -0.397 0.000 2.357 83 H HA 0.062 4.882 4.556 0.440 0.000 0.301 83 H C 1.993 176.993 175.328 -0.546 0.000 1.082 83 H CA 1.630 57.338 56.048 -0.566 0.000 1.342 83 H CB -0.547 28.745 29.762 -0.784 0.000 1.389 83 H HN 0.132 nan 8.280 nan 0.000 0.511 84 T N 0.967 115.521 114.554 0.001 0.000 2.624 84 T HA -0.268 4.354 4.350 0.454 0.000 0.268 84 T C 1.762 176.566 174.700 0.173 0.000 1.041 84 T CA 1.745 64.011 62.100 0.277 0.000 1.159 84 T CB -0.617 68.360 68.868 0.182 0.000 0.863 84 T HN 0.300 nan 8.240 nan 0.000 0.434 85 F N 1.049 120.986 119.950 -0.021 0.000 2.095 85 F HA -0.109 4.697 4.527 0.465 0.000 0.298 85 F C 1.948 177.820 175.800 0.119 0.000 1.104 85 F CA 1.197 59.224 58.000 0.044 0.000 1.232 85 F CB -0.510 38.506 39.000 0.026 0.000 0.987 85 F HN 0.124 nan 8.300 nan 0.000 0.475 86 F N 0.198 120.113 119.950 -0.058 0.000 2.095 86 F HA -0.215 4.622 4.527 0.516 0.000 0.298 86 F C 1.847 177.635 175.800 -0.021 0.000 1.104 86 F CA 1.830 59.781 58.000 -0.082 0.000 1.232 86 F CB -1.187 37.709 39.000 -0.173 0.000 0.987 86 F HN 0.099 nan 8.300 nan 0.000 0.475 87 W N 0.117 121.512 121.300 0.157 0.000 2.350 87 W HA -0.203 4.741 4.660 0.474 0.000 0.289 87 W C 2.600 179.114 176.519 -0.008 0.000 1.215 87 W CA 1.186 58.557 57.345 0.044 0.000 1.236 87 W CB -1.216 28.284 29.460 0.067 0.000 1.130 87 W HN 0.117 nan 8.180 nan 0.000 0.541 88 T N -0.668 113.951 114.554 0.109 0.000 3.085 88 T HA -0.086 4.536 4.350 0.454 0.000 0.263 88 T C 1.180 175.808 174.700 -0.121 0.000 1.127 88 T CA 0.954 63.047 62.100 -0.010 0.000 1.103 88 T CB -0.572 68.266 68.868 -0.049 0.000 0.921 88 T HN 0.219 nan 8.240 nan 0.000 0.510 89 I N -1.228 119.213 120.570 -0.214 0.000 3.914 89 I HA 0.536 4.979 4.170 0.454 0.000 0.333 89 I C -0.313 175.682 176.117 -0.203 0.000 1.449 89 I CA -0.831 60.325 61.300 -0.241 0.000 1.135 89 I CB -0.133 37.670 38.000 -0.328 0.000 1.073 89 I HN 0.082 nan 8.210 nan 0.000 0.401 90 L N -0.057 121.083 121.223 -0.138 0.000 2.341 90 L HA 0.835 5.448 4.340 0.454 0.000 0.267 90 L C -0.138 176.620 176.870 -0.185 0.000 1.009 90 L CA -0.828 53.886 54.840 -0.211 0.000 0.819 90 L CB 1.993 43.923 42.059 -0.216 0.000 1.323 90 L HN 0.164 nan 8.230 nan 0.000 0.425 91 S N 0.239 115.739 115.700 -0.334 0.000 2.558 91 S HA 0.428 5.170 4.470 0.454 0.000 0.277 91 S C -2.436 171.979 174.600 -0.309 0.000 1.143 91 S CA -0.762 57.268 58.200 -0.285 0.000 0.865 91 S CB 1.966 65.097 63.200 -0.116 0.000 1.102 91 S HN 0.426 nan 8.310 nan 0.000 0.454 92 P HA 0.024 nan 4.420 nan 0.000 0.226 92 P C 0.495 177.738 177.300 -0.094 0.000 1.153 92 P CA 0.881 63.883 63.100 -0.162 0.000 0.777 92 P CB -0.213 31.424 31.700 -0.104 0.000 0.794 93 N N 0.051 118.702 118.700 -0.081 0.000 2.295 93 N HA 0.130 5.143 4.740 0.454 0.000 0.221 93 N C 0.807 176.279 175.510 -0.064 0.000 1.129 93 N CA -0.209 52.810 53.050 -0.051 0.000 0.836 93 N CB -0.275 38.196 38.487 -0.027 0.000 1.040 93 N HN -0.043 nan 8.380 nan 0.000 0.494 94 G N -1.627 107.105 108.800 -0.113 0.000 2.543 94 G HA2 0.570 4.803 3.960 0.454 0.000 0.267 94 G HA3 0.570 4.803 3.960 0.454 0.000 0.267 94 G C 0.266 175.111 174.900 -0.092 0.000 1.406 94 G CA -0.112 44.906 45.100 -0.136 0.000 1.048 94 G HN 0.483 nan 8.290 nan 0.000 0.548 95 G N -2.379 106.370 108.800 -0.085 0.000 2.725 95 G HA2 0.479 4.711 3.960 0.454 0.000 0.220 95 G HA3 0.479 4.711 3.960 0.454 0.000 0.220 95 G C 0.902 175.903 174.900 0.168 0.000 1.357 95 G CA 0.497 45.611 45.100 0.023 0.000 0.866 95 G HN 2.812 nan 8.290 nan 0.000 0.548 96 G N -1.695 107.189 108.800 0.141 0.000 2.645 96 G HA2 0.222 4.455 3.960 0.454 0.000 0.239 96 G HA3 0.222 4.455 3.960 0.454 0.000 0.239 96 G C 0.038 174.908 174.900 -0.050 0.000 1.331 96 G CA 0.719 45.861 45.100 0.069 0.000 0.890 96 G HN 1.569 nan 8.290 nan 0.000 0.572 97 Q N 0.721 120.348 119.800 -0.288 0.000 2.306 97 Q HA 0.439 5.051 4.340 0.454 0.000 0.241 97 Q C -1.991 173.348 176.000 -1.101 0.000 0.948 97 Q CA -1.315 54.018 55.803 -0.782 0.000 0.886 97 Q CB 0.478 28.914 28.738 -0.503 0.000 1.227 97 Q HN 0.407 nan 8.270 nan 0.000 0.457 98 P HA 0.008 nan 4.420 nan 0.000 0.269 98 P C -0.494 176.425 177.300 -0.635 0.000 1.217 98 P CA -0.105 62.144 63.100 -1.419 0.000 0.783 98 P CB 0.519 31.288 31.700 -1.550 0.000 0.898 99 V N -2.196 117.521 119.914 -0.328 0.000 3.113 99 V HA 0.950 5.343 4.120 0.454 0.000 0.316 99 V C 0.333 176.355 176.094 -0.120 0.000 1.125 99 V CA 0.001 62.194 62.300 -0.178 0.000 1.026 99 V CB 0.919 32.695 31.823 -0.078 0.000 1.080 99 V HN 0.981 nan 8.190 nan 0.000 0.444 100 G N 1.289 110.042 108.800 -0.079 0.000 2.598 100 G HA2 -0.213 4.020 3.960 0.454 0.000 0.244 100 G HA3 -0.213 4.020 3.960 0.454 0.000 0.244 100 G C 0.325 175.201 174.900 -0.040 0.000 1.302 100 G CA 0.652 45.734 45.100 -0.031 0.000 0.903 100 G HN 1.078 nan 8.290 nan 0.000 0.575 101 E N -0.500 119.715 120.200 0.025 0.000 2.204 101 E HA -0.082 4.541 4.350 0.454 0.000 0.194 101 E C 2.628 179.173 176.600 -0.091 0.000 0.989 101 E CA 1.143 57.574 56.400 0.052 0.000 0.824 101 E CB -0.053 29.770 29.700 0.205 0.000 0.756 101 E HN 0.386 nan 8.360 nan 0.000 0.477 102 L N 1.213 122.302 121.223 -0.223 0.000 2.046 102 L HA -0.140 4.472 4.340 0.454 0.000 0.208 102 L C 2.247 178.884 176.870 -0.388 0.000 1.077 102 L CA 1.998 56.497 54.840 -0.568 0.000 0.747 102 L CB -0.706 41.131 42.059 -0.371 0.000 0.896 102 L HN 0.022 nan 8.230 nan 0.000 0.432 103 A N -1.482 121.155 122.820 -0.305 0.000 1.917 103 A HA -0.246 4.347 4.320 0.454 0.000 0.219 103 A C 2.266 179.712 177.584 -0.230 0.000 1.182 103 A CA 2.521 54.356 52.037 -0.338 0.000 0.633 103 A CB -1.284 17.518 19.000 -0.330 0.000 0.819 103 A HN 0.539 nan 8.150 nan 0.000 0.448 104 T N 0.146 114.602 114.554 -0.163 0.000 2.777 104 T HA 0.041 4.663 4.350 0.454 0.000 0.266 104 T C 2.230 176.882 174.700 -0.080 0.000 1.040 104 T CA 1.492 63.534 62.100 -0.097 0.000 1.141 104 T CB -0.450 68.385 68.868 -0.056 0.000 0.868 104 T HN 0.608 nan 8.240 nan 0.000 0.444 105 A N 1.144 123.896 122.820 -0.114 0.000 1.902 105 A HA -0.007 4.585 4.320 0.454 0.000 0.217 105 A C 2.290 179.847 177.584 -0.044 0.000 1.181 105 A CA 1.142 53.130 52.037 -0.082 0.000 0.623 105 A CB -0.806 18.106 19.000 -0.147 0.000 0.818 105 A HN 0.501 nan 8.150 nan 0.000 0.443 106 I N -0.584 119.941 120.570 -0.075 0.000 2.163 106 I HA -0.290 4.153 4.170 0.454 0.000 0.243 106 I C 2.571 178.791 176.117 0.171 0.000 1.085 106 I CA 1.769 63.122 61.300 0.088 0.000 1.347 106 I CB -0.402 37.488 38.000 -0.182 0.000 1.044 106 I HN 0.437 nan 8.210 nan 0.000 0.408 107 E N 0.645 120.865 120.200 0.034 0.000 2.058 107 E HA -0.269 4.354 4.350 0.454 0.000 0.194 107 E C 2.312 178.938 176.600 0.043 0.000 0.997 107 E CA 1.477 57.904 56.400 0.046 0.000 0.801 107 E CB -0.192 29.501 29.700 -0.012 0.000 0.746 107 E HN 0.535 nan 8.360 nan 0.000 0.450 108 A N 1.225 124.049 122.820 0.007 0.000 1.877 108 A HA -0.242 4.350 4.320 0.454 0.000 0.216 108 A C 2.066 179.619 177.584 -0.052 0.000 1.186 108 A CA 1.936 53.964 52.037 -0.015 0.000 0.620 108 A CB -0.352 18.637 19.000 -0.019 0.000 0.822 108 A HN 0.021 nan 8.150 nan 0.000 0.443 109 K N -1.107 119.231 120.400 -0.104 0.000 2.062 109 K HA 0.010 4.603 4.320 0.454 0.000 0.205 109 K C 1.007 177.326 176.600 -0.469 0.000 1.051 109 K CA 1.668 57.747 56.287 -0.347 0.000 0.941 109 K CB -0.394 31.764 32.500 -0.569 0.000 0.719 109 K HN 0.440 nan 8.250 nan 0.000 0.440 110 F N -1.695 118.303 119.950 0.079 0.000 2.704 110 F HA 0.322 5.123 4.527 0.457 0.000 0.304 110 F C 1.551 177.397 175.800 0.075 0.000 1.094 110 F CA 0.285 58.353 58.000 0.113 0.000 1.275 110 F CB 1.156 40.283 39.000 0.212 0.000 1.073 110 F HN 0.253 nan 8.300 nan 0.000 0.586 111 G N 0.445 109.344 108.800 0.165 0.000 2.527 111 G HA2 -0.261 3.972 3.960 0.454 0.000 0.218 111 G HA3 -0.261 3.972 3.960 0.454 0.000 0.218 111 G C 0.331 175.291 174.900 0.100 0.000 1.177 111 G CA 0.173 45.335 45.100 0.104 0.000 0.695 111 G HN 0.694 nan 8.290 nan 0.000 0.517 112 S N -1.159 114.626 115.700 0.142 0.000 2.625 112 S HA 0.657 5.400 4.470 0.454 0.000 0.271 112 S C 0.312 175.014 174.600 0.170 0.000 1.161 112 S CA 0.327 58.593 58.200 0.110 0.000 0.820 112 S CB 1.367 64.601 63.200 0.057 0.000 1.137 112 S HN 1.300 nan 8.310 nan 0.000 0.470 113 F N 1.802 121.714 119.950 -0.064 0.000 2.134 113 F HA 0.016 4.813 4.527 0.450 0.000 0.299 113 F C 1.561 177.296 175.800 -0.107 0.000 1.097 113 F CA 2.006 59.937 58.000 -0.115 0.000 1.264 113 F CB -0.767 38.084 39.000 -0.248 0.000 1.001 113 F HN 0.664 nan 8.300 nan 0.000 0.479 114 D N 0.527 120.778 120.400 -0.248 0.000 2.149 114 D HA -0.156 4.756 4.640 0.454 0.000 0.198 114 D C 2.385 178.520 176.300 -0.275 0.000 0.990 114 D CA 1.535 55.302 54.000 -0.388 0.000 0.839 114 D CB -0.674 39.995 40.800 -0.219 0.000 0.948 114 D HN 0.390 nan 8.370 nan 0.000 0.460 115 A N 0.249 123.011 122.820 -0.096 0.000 1.930 115 A HA -0.125 4.468 4.320 0.454 0.000 0.217 115 A C 2.058 179.616 177.584 -0.043 0.000 1.175 115 A CA 0.893 52.919 52.037 -0.019 0.000 0.627 115 A CB -0.909 18.146 19.000 0.091 0.000 0.815 115 A HN 0.268 nan 8.150 nan 0.000 0.443 116 F N 1.098 120.945 119.950 -0.171 0.000 2.069 116 F HA -0.180 4.617 4.527 0.450 0.000 0.298 116 F C 2.068 177.680 175.800 -0.313 0.000 1.113 116 F CA 2.226 59.980 58.000 -0.409 0.000 1.214 116 F CB -0.344 38.358 39.000 -0.498 0.000 0.978 116 F HN 0.118 nan 8.300 nan 0.000 0.474 117 K N 0.221 120.084 120.400 -0.895 0.000 2.063 117 K HA -0.215 4.378 4.320 0.454 0.000 0.208 117 K C 2.000 178.356 176.600 -0.406 0.000 1.048 117 K CA 2.062 57.753 56.287 -0.993 0.000 0.928 117 K CB -0.392 31.287 32.500 -1.368 0.000 0.713 117 K HN 0.450 nan 8.250 nan 0.000 0.442 118 E N 0.669 120.682 120.200 -0.311 0.000 2.085 118 E HA -0.237 4.386 4.350 0.454 0.000 0.194 118 E C 2.105 178.658 176.600 -0.078 0.000 0.994 118 E CA 1.238 57.558 56.400 -0.133 0.000 0.801 118 E CB 0.018 29.657 29.700 -0.103 0.000 0.743 118 E HN 0.339 nan 8.360 nan 0.000 0.453 119 E N 0.187 120.321 120.200 -0.111 0.000 2.072 119 E HA -0.194 4.428 4.350 0.454 0.000 0.191 119 E C 1.836 178.415 176.600 -0.034 0.000 0.985 119 E CA 0.722 57.103 56.400 -0.032 0.000 0.801 119 E CB -0.119 29.612 29.700 0.051 0.000 0.750 119 E HN 0.216 nan 8.360 nan 0.000 0.452 120 F N 0.937 120.705 119.950 -0.303 0.000 2.134 120 F HA -0.153 4.645 4.527 0.451 0.000 0.299 120 F C 2.103 177.877 175.800 -0.043 0.000 1.097 120 F CA 1.578 59.476 58.000 -0.169 0.000 1.264 120 F CB -0.289 38.554 39.000 -0.262 0.000 1.001 120 F HN 0.110 nan 8.300 nan 0.000 0.479 121 A N -0.042 122.919 122.820 0.235 0.000 1.902 121 A HA -0.251 4.341 4.320 0.454 0.000 0.217 121 A C 2.184 179.764 177.584 -0.006 0.000 1.181 121 A CA 1.963 54.088 52.037 0.147 0.000 0.623 121 A CB -0.808 18.298 19.000 0.176 0.000 0.818 121 A HN 0.458 nan 8.150 nan 0.000 0.443 122 K N -0.307 120.084 120.400 -0.016 0.000 2.057 122 K HA -0.032 4.560 4.320 0.454 0.000 0.207 122 K C 2.114 178.675 176.600 -0.064 0.000 1.049 122 K CA 1.272 57.540 56.287 -0.032 0.000 0.931 122 K CB -0.359 32.135 32.500 -0.011 0.000 0.714 122 K HN 0.350 nan 8.250 nan 0.000 0.440 123 A N 0.504 123.261 122.820 -0.105 0.000 1.908 123 A HA -0.090 4.503 4.320 0.454 0.000 0.218 123 A C 2.364 179.828 177.584 -0.200 0.000 1.181 123 A CA 1.987 53.938 52.037 -0.143 0.000 0.627 123 A CB -1.345 17.544 19.000 -0.187 0.000 0.818 123 A HN 0.543 nan 8.150 nan 0.000 0.445 124 G N -0.713 107.913 108.800 -0.290 0.000 2.404 124 G HA2 0.043 4.276 3.960 0.454 0.000 0.215 124 G HA3 0.043 4.276 3.960 0.454 0.000 0.215 124 G C 1.750 176.544 174.900 -0.175 0.000 1.174 124 G CA 1.377 46.303 45.100 -0.290 0.000 0.780 124 G HN 0.810 nan 8.290 nan 0.000 0.537 125 A N 0.668 123.414 122.820 -0.124 0.000 1.933 125 A HA -0.002 4.590 4.320 0.454 0.000 0.218 125 A C 2.532 180.091 177.584 -0.041 0.000 1.175 125 A CA 2.539 54.528 52.037 -0.081 0.000 0.628 125 A CB -0.853 18.115 19.000 -0.054 0.000 0.814 125 A HN 0.558 nan 8.150 nan 0.000 0.444 126 T N -3.101 111.433 114.554 -0.034 0.000 3.129 126 T HA 0.148 4.770 4.350 0.454 0.000 0.251 126 T C 0.879 175.597 174.700 0.031 0.000 1.117 126 T CA 0.182 62.289 62.100 0.011 0.000 1.034 126 T CB -0.271 68.598 68.868 0.003 0.000 0.968 126 T HN 0.239 nan 8.240 nan 0.000 0.526 127 R N 1.757 122.247 120.500 -0.016 0.000 2.357 127 R HA 0.298 4.910 4.340 0.454 0.000 0.330 127 R C -1.015 175.290 176.300 0.008 0.000 1.102 127 R CA -1.887 54.206 56.100 -0.013 0.000 0.974 127 R CB -1.672 28.582 30.300 -0.076 0.000 1.002 127 R HN 0.358 nan 8.270 nan 0.000 0.463 128 F N 5.267 125.169 119.950 -0.081 0.000 2.445 128 F HA 0.455 5.256 4.527 0.457 0.000 0.359 128 F C 1.212 176.941 175.800 -0.118 0.000 1.101 128 F CA 1.507 59.457 58.000 -0.085 0.000 1.177 128 F CB 0.523 39.485 39.000 -0.063 0.000 1.110 128 F HN 0.872 nan 8.300 nan 0.000 0.522 129 G N 3.435 111.843 108.800 -0.653 0.000 2.488 129 G HA2 -0.174 4.058 3.960 0.454 0.000 0.237 129 G HA3 -0.174 4.058 3.960 0.454 0.000 0.237 129 G C -0.775 173.834 174.900 -0.485 0.000 1.209 129 G CA -0.385 44.392 45.100 -0.540 0.000 0.929 129 G HN 0.812 nan 8.290 nan 0.000 0.578 130 S N 0.644 115.985 115.700 -0.597 0.000 2.541 130 S HA 0.822 5.564 4.470 0.454 0.000 0.283 130 S C 0.722 174.969 174.600 -0.589 0.000 1.196 130 S CA 0.878 58.502 58.200 -0.960 0.000 1.062 130 S CB 1.192 63.283 63.200 -1.848 0.000 1.009 130 S HN 2.229 nan 8.310 nan 0.000 0.502 131 G N 0.896 109.442 108.800 -0.424 0.000 2.399 131 G HA2 0.424 4.657 3.960 0.454 0.000 0.256 131 G HA3 0.424 4.657 3.960 0.454 0.000 0.256 131 G C -2.576 172.277 174.900 -0.079 0.000 1.236 131 G CA -0.831 44.294 45.100 0.041 0.000 0.914 131 G HN 0.555 nan 8.290 nan 0.000 0.482 132 W N 0.109 121.327 121.300 -0.137 0.000 3.022 132 W HA 0.754 5.678 4.660 0.441 0.000 0.335 132 W C 0.061 176.215 176.519 -0.608 0.000 1.133 132 W CA -0.116 56.938 57.345 -0.487 0.000 1.219 132 W CB 2.497 31.549 29.460 -0.681 0.000 1.409 132 W HN 0.883 nan 8.180 nan 0.000 0.507 133 A N 2.049 124.511 122.820 -0.596 0.000 2.324 133 A HA 0.925 5.517 4.320 0.454 0.000 0.330 133 A C -1.898 175.321 177.584 -0.607 0.000 1.165 133 A CA -0.502 51.145 52.037 -0.650 0.000 0.813 133 A CB 0.635 19.064 19.000 -0.952 0.000 1.197 133 A HN 0.668 nan 8.150 nan 0.000 0.484 134 W N 0.784 122.076 121.300 -0.014 0.000 3.032 134 W HA 0.566 5.501 4.660 0.459 0.000 0.335 134 W C -0.938 175.875 176.519 0.490 0.000 1.154 134 W CA -0.589 56.942 57.345 0.309 0.000 1.204 134 W CB 1.937 31.487 29.460 0.149 0.000 1.416 134 W HN 0.564 nan 8.180 nan 0.000 0.521 135 L N 4.462 126.219 121.223 0.891 0.000 2.305 135 L HA 0.817 5.430 4.340 0.454 0.000 0.284 135 L C -0.529 176.647 176.870 0.510 0.000 1.013 135 L CA -0.815 54.450 54.840 0.708 0.000 0.819 135 L CB 0.731 43.218 42.059 0.712 0.000 1.227 135 L HN 0.345 nan 8.230 nan 0.000 0.417 136 V N 2.911 123.055 119.914 0.383 0.000 3.074 136 V HA 0.727 5.120 4.120 0.454 0.000 0.314 136 V C -0.738 175.495 176.094 0.231 0.000 1.117 136 V CA -0.840 61.599 62.300 0.230 0.000 1.014 136 V CB 1.950 33.822 31.823 0.083 0.000 1.057 136 V HN 0.413 nan 8.190 nan 0.000 0.438 137 V N 2.858 122.874 119.914 0.170 0.000 2.350 137 V HA 0.406 4.799 4.120 0.454 0.000 0.276 137 V C 0.153 176.288 176.094 0.070 0.000 1.028 137 V CA -0.158 62.230 62.300 0.147 0.000 0.860 137 V CB 0.781 32.683 31.823 0.132 0.000 0.990 137 V HN 1.015 nan 8.190 nan 0.000 0.453 138 N N 5.100 123.843 118.700 0.070 0.000 2.621 138 N HA 0.202 5.215 4.740 0.454 0.000 0.237 138 N C -0.132 175.394 175.510 0.026 0.000 0.997 138 N CA -0.414 52.657 53.050 0.034 0.000 0.918 138 N CB 0.159 38.671 38.487 0.041 0.000 1.122 138 N HN 0.700 nan 8.380 nan 0.000 0.510 139 N N 2.862 121.567 118.700 0.009 0.000 2.727 139 N HA -0.179 4.833 4.740 0.454 0.000 0.251 139 N C 0.803 176.319 175.510 0.010 0.000 1.040 139 N CA 1.413 54.465 53.050 0.003 0.000 0.712 139 N CB -1.279 37.208 38.487 0.001 0.000 0.912 139 N HN 1.030 nan 8.380 nan 0.000 0.545 140 G N -1.301 107.507 108.800 0.013 0.000 2.179 140 G HA2 -0.309 3.923 3.960 0.454 0.000 0.260 140 G HA3 -0.309 3.923 3.960 0.454 0.000 0.260 140 G C -0.261 174.678 174.900 0.065 0.000 0.977 140 G CA 0.653 45.765 45.100 0.020 0.000 0.641 140 G HN 0.457 nan 8.290 nan 0.000 0.533 141 E N 0.010 120.254 120.200 0.074 0.000 2.187 141 E HA 0.531 5.154 4.350 0.454 0.000 0.268 141 E C 0.461 177.139 176.600 0.130 0.000 0.896 141 E CA -0.740 55.710 56.400 0.085 0.000 0.766 141 E CB 1.572 31.299 29.700 0.045 0.000 1.142 141 E HN 0.312 nan 8.360 nan 0.000 0.408 142 L N 2.741 124.057 121.223 0.154 0.000 2.410 142 L HA 0.135 4.748 4.340 0.454 0.000 0.273 142 L C 0.766 177.784 176.870 0.246 0.000 1.152 142 L CA 0.456 55.440 54.840 0.240 0.000 0.855 142 L CB 0.240 42.476 42.059 0.295 0.000 1.129 142 L HN 0.537 nan 8.230 nan 0.000 0.463 143 E N 2.770 123.180 120.200 0.349 0.000 2.343 143 E HA 0.444 5.066 4.350 0.454 0.000 0.278 143 E C -1.784 175.105 176.600 0.481 0.000 0.910 143 E CA -0.874 55.751 56.400 0.375 0.000 0.757 143 E CB 2.286 32.115 29.700 0.215 0.000 1.218 143 E HN 0.217 nan 8.360 nan 0.000 0.435 144 V N 3.043 123.273 119.914 0.527 0.000 2.432 144 V HA 0.443 4.835 4.120 0.454 0.000 0.275 144 V C 0.208 176.473 176.094 0.285 0.000 1.043 144 V CA 0.425 62.993 62.300 0.446 0.000 0.925 144 V CB 0.931 32.994 31.823 0.400 0.000 0.985 144 V HN 0.890 nan 8.190 nan 0.000 0.466 145 T N 1.360 116.075 114.554 0.270 0.000 2.838 145 T HA 0.804 5.427 4.350 0.454 0.000 0.292 145 T C -0.468 174.360 174.700 0.214 0.000 1.113 145 T CA -0.457 61.771 62.100 0.214 0.000 1.008 145 T CB 2.102 71.096 68.868 0.210 0.000 1.259 145 T HN 0.812 nan 8.240 nan 0.000 0.520 146 S N -0.024 115.788 115.700 0.187 0.000 2.569 146 S HA 0.832 5.575 4.470 0.454 0.000 0.280 146 S C -0.649 174.094 174.600 0.238 0.000 1.111 146 S CA -0.561 57.747 58.200 0.180 0.000 0.887 146 S CB 1.652 64.864 63.200 0.018 0.000 1.095 146 S HN 1.463 nan 8.310 nan 0.000 0.476 147 T N -0.155 114.589 114.554 0.316 0.000 2.893 147 T HA 0.765 5.388 4.350 0.454 0.000 0.291 147 T C -3.284 171.557 174.700 0.235 0.000 1.028 147 T CA -2.041 60.230 62.100 0.285 0.000 0.995 147 T CB 1.632 70.720 68.868 0.367 0.000 1.051 147 T HN 0.529 nan 8.240 nan 0.000 0.470 148 P HA 0.290 nan 4.420 nan 0.000 0.282 148 P C 0.141 177.558 177.300 0.196 0.000 1.249 148 P CA 0.078 63.245 63.100 0.113 0.000 0.806 148 P CB 0.480 32.219 31.700 0.065 0.000 0.984 149 N N 0.542 119.346 118.700 0.173 0.000 1.293 149 N HA -0.247 4.765 4.740 0.454 0.000 0.140 149 N C 0.444 176.391 175.510 0.730 0.000 0.753 149 N CA 1.085 54.379 53.050 0.406 0.000 0.979 149 N CB -1.321 37.324 38.487 0.263 0.000 1.228 149 N HN 0.518 nan 8.380 nan 0.000 0.509 150 Q N 1.247 121.329 119.800 0.470 0.000 2.189 150 Q HA 0.245 4.857 4.340 0.454 0.000 0.221 150 Q C -1.229 174.815 176.000 0.074 0.000 0.848 150 Q CA 0.222 56.167 55.803 0.237 0.000 1.007 150 Q CB -0.061 28.685 28.738 0.014 0.000 1.116 150 Q HN 0.373 nan 8.270 nan 0.000 0.481 151 D N 1.036 121.510 120.400 0.124 0.000 2.455 151 D HA 0.025 4.937 4.640 0.454 0.000 0.241 151 D C -0.061 176.220 176.300 -0.032 0.000 1.138 151 D CA 0.471 54.492 54.000 0.036 0.000 0.877 151 D CB 0.885 41.722 40.800 0.062 0.000 1.187 151 D HN -0.104 nan 8.370 nan 0.000 0.451 152 S N 1.921 117.523 115.700 -0.163 0.000 2.509 152 S HA 0.429 5.172 4.470 0.454 0.000 0.297 152 S C -1.840 172.510 174.600 -0.416 0.000 1.118 152 S CA -1.764 56.215 58.200 -0.368 0.000 1.074 152 S CB 1.484 64.456 63.200 -0.380 0.000 1.038 152 S HN 0.034 nan 8.310 nan 0.000 0.498 153 P HA -0.086 nan 4.420 nan 0.000 0.217 153 P C 1.443 178.517 177.300 -0.377 0.000 1.148 153 P CA 1.019 63.787 63.100 -0.554 0.000 0.828 153 P CB -0.020 31.183 31.700 -0.829 0.000 0.783 154 L N -1.260 119.722 121.223 -0.403 0.000 2.137 154 L HA -0.219 4.393 4.340 0.454 0.000 0.213 154 L C 2.117 178.876 176.870 -0.184 0.000 1.085 154 L CA 1.889 56.569 54.840 -0.267 0.000 0.760 154 L CB -1.556 40.346 42.059 -0.262 0.000 0.893 154 L HN 0.076 nan 8.230 nan 0.000 0.434 155 T N -1.042 113.404 114.554 -0.180 0.000 2.915 155 T HA -0.137 4.485 4.350 0.454 0.000 0.269 155 T C 1.249 175.891 174.700 -0.098 0.000 1.071 155 T CA 1.049 63.077 62.100 -0.120 0.000 1.132 155 T CB -0.146 68.658 68.868 -0.106 0.000 0.878 155 T HN 0.454 nan 8.240 nan 0.000 0.479 156 E N 0.365 120.496 120.200 -0.114 0.000 2.451 156 E HA 0.376 4.999 4.350 0.454 0.000 0.194 156 E C 1.133 177.683 176.600 -0.082 0.000 1.027 156 E CA -0.211 56.138 56.400 -0.085 0.000 0.914 156 E CB 0.253 29.904 29.700 -0.083 0.000 1.054 156 E HN 0.379 nan 8.360 nan 0.000 0.461 157 G N 2.313 111.057 108.800 -0.093 0.000 2.225 157 G HA2 -0.338 3.895 3.960 0.454 0.000 0.267 157 G HA3 -0.338 3.895 3.960 0.454 0.000 0.267 157 G C -0.119 174.731 174.900 -0.083 0.000 1.024 157 G CA 0.468 45.520 45.100 -0.080 0.000 0.784 157 G HN 0.191 nan 8.290 nan 0.000 0.507 158 K N -0.002 120.325 120.400 -0.120 0.000 2.207 158 K HA 0.578 5.170 4.320 0.454 0.000 0.255 158 K C -0.405 176.093 176.600 -0.170 0.000 0.941 158 K CA -0.612 55.605 56.287 -0.117 0.000 0.825 158 K CB 1.709 34.137 32.500 -0.120 0.000 1.119 158 K HN 0.057 nan 8.250 nan 0.000 0.430 159 T N 4.184 118.671 114.554 -0.112 0.000 2.743 159 T HA 0.264 4.887 4.350 0.454 0.000 0.292 159 T C -2.527 172.115 174.700 -0.096 0.000 0.972 159 T CA -1.799 60.232 62.100 -0.115 0.000 0.967 159 T CB 1.016 69.863 68.868 -0.035 0.000 0.926 159 T HN 0.251 nan 8.240 nan 0.000 0.459 160 P HA 0.160 nan 4.420 nan 0.000 0.267 160 P C 0.313 177.734 177.300 0.202 0.000 1.205 160 P CA -0.150 62.838 63.100 -0.187 0.000 0.765 160 P CB 0.817 32.001 31.700 -0.860 0.000 0.828 161 V N 4.048 124.202 119.914 0.399 0.000 2.743 161 V HA 0.145 4.538 4.120 0.454 0.000 0.237 161 V C 1.113 177.565 176.094 0.596 0.000 1.113 161 V CA 0.949 63.535 62.300 0.476 0.000 1.141 161 V CB -0.388 31.670 31.823 0.393 0.000 0.873 161 V HN 0.496 nan 8.190 nan 0.000 0.486 162 I N -1.896 119.055 120.570 0.635 0.000 3.042 162 I HA 0.941 5.384 4.170 0.454 0.000 0.310 162 I C -0.362 176.285 176.117 0.883 0.000 1.117 162 I CA -0.624 61.078 61.300 0.669 0.000 1.003 162 I CB 2.273 40.468 38.000 0.324 0.000 1.228 162 I HN 0.124 nan 8.210 nan 0.000 0.443 163 G N 2.808 112.120 108.800 0.853 0.000 2.698 163 G HA2 0.622 4.855 3.960 0.454 0.000 0.293 163 G HA3 0.622 4.855 3.960 0.454 0.000 0.293 163 G C -2.475 172.585 174.900 0.267 0.000 1.437 163 G CA -0.668 44.722 45.100 0.483 0.000 0.852 163 G HN 0.683 nan 8.290 nan 0.000 0.499 164 L N 0.879 121.997 121.223 -0.176 0.000 2.439 164 L HA 0.598 5.211 4.340 0.454 0.000 0.270 164 L C -1.094 175.206 176.870 -0.951 0.000 0.972 164 L CA -0.797 53.684 54.840 -0.598 0.000 0.836 164 L CB 2.086 43.629 42.059 -0.861 0.000 1.255 164 L HN 0.513 nan 8.230 nan 0.000 0.404 165 D N 3.148 122.574 120.400 -1.624 0.000 2.358 165 D HA 0.161 5.074 4.640 0.454 0.000 0.258 165 D C 0.742 176.544 176.300 -0.830 0.000 1.223 165 D CA 0.277 53.062 54.000 -2.024 0.000 0.886 165 D CB 1.148 40.742 40.800 -2.008 0.000 1.120 165 D HN 0.412 nan 8.370 nan 0.000 0.482 166 V N 1.686 121.208 119.914 -0.653 0.000 3.271 166 V HA 0.362 4.755 4.120 0.454 0.000 0.327 166 V C 0.204 176.200 176.094 -0.163 0.000 1.389 166 V CA -0.964 61.199 62.300 -0.228 0.000 1.156 166 V CB -1.107 30.589 31.823 -0.212 0.000 1.103 166 V HN 0.266 nan 8.190 nan 0.000 0.453 167 W N 1.581 122.502 121.300 -0.632 0.000 2.257 167 W HA 0.274 5.211 4.660 0.461 0.000 0.337 167 W C 1.565 177.577 176.519 -0.846 0.000 1.321 167 W CA 0.271 57.187 57.345 -0.716 0.000 1.267 167 W CB 0.196 29.017 29.460 -1.066 0.000 1.187 167 W HN 0.276 nan 8.180 nan 0.000 0.565 168 E N 0.713 120.563 120.200 -0.583 0.000 2.160 168 E HA -0.293 4.329 4.350 0.454 0.000 0.195 168 E C 2.072 178.220 176.600 -0.754 0.000 0.991 168 E CA 1.644 57.486 56.400 -0.929 0.000 0.810 168 E CB -0.230 29.115 29.700 -0.592 0.000 0.742 168 E HN 0.642 nan 8.360 nan 0.000 0.466 169 H N -0.815 118.016 119.070 -0.398 0.000 2.457 169 H HA 0.012 4.835 4.556 0.446 0.000 0.297 169 H C 1.850 176.861 175.328 -0.528 0.000 1.092 169 H CA 0.958 56.760 56.048 -0.410 0.000 1.309 169 H CB -0.097 29.341 29.762 -0.539 0.000 1.382 169 H HN 0.138 nan 8.280 nan 0.000 0.535 170 A N 0.924 123.377 122.820 -0.611 0.000 2.066 170 A HA -0.084 4.508 4.320 0.454 0.000 0.218 170 A C 1.641 178.944 177.584 -0.468 0.000 1.157 170 A CA 1.116 52.847 52.037 -0.510 0.000 0.670 170 A CB -0.636 18.069 19.000 -0.492 0.000 0.804 170 A HN 0.800 nan 8.150 nan 0.000 0.453 171 Y N -7.407 112.548 120.300 -0.576 0.000 2.515 171 Y HA 0.368 5.185 4.550 0.446 0.000 0.267 171 Y C 1.564 177.377 175.900 -0.146 0.000 1.058 171 Y CA -0.437 57.331 58.100 -0.553 0.000 1.231 171 Y CB -0.158 37.554 38.460 -1.246 0.000 1.350 171 Y HN 0.002 nan 8.280 nan 0.000 0.554 172 Y N 1.751 121.835 120.300 -0.360 0.000 2.224 172 Y HA -0.139 4.681 4.550 0.451 0.000 0.289 172 Y C 2.052 177.921 175.900 -0.052 0.000 1.146 172 Y CA 2.045 60.025 58.100 -0.200 0.000 1.182 172 Y CB -0.092 38.194 38.460 -0.290 0.000 0.983 172 Y HN 0.216 nan 8.280 nan 0.000 0.524 173 L N -0.426 120.810 121.223 0.023 0.000 2.046 173 L HA -0.266 4.346 4.340 0.454 0.000 0.208 173 L C 2.279 179.106 176.870 -0.072 0.000 1.077 173 L CA 1.891 56.735 54.840 0.006 0.000 0.747 173 L CB -0.546 41.536 42.059 0.037 0.000 0.896 173 L HN 0.324 nan 8.230 nan 0.000 0.432 174 N N -1.312 117.326 118.700 -0.103 0.000 2.368 174 N HA -0.083 4.929 4.740 0.454 0.000 0.176 174 N C 1.305 176.503 175.510 -0.520 0.000 1.021 174 N CA 0.596 53.457 53.050 -0.315 0.000 0.888 174 N CB 0.439 38.683 38.487 -0.405 0.000 0.995 174 N HN 0.264 nan 8.380 nan 0.000 0.437 175 Y N 0.371 120.648 120.300 -0.038 0.000 2.453 175 Y HA 0.202 5.016 4.550 0.441 0.000 0.247 175 Y C 0.876 176.668 175.900 -0.180 0.000 1.124 175 Y CA -0.515 57.561 58.100 -0.041 0.000 1.243 175 Y CB 0.482 38.971 38.460 0.049 0.000 1.213 175 Y HN -0.126 nan 8.280 nan 0.000 0.523 176 Q N 0.550 120.130 119.800 -0.366 0.000 2.174 176 Q HA -0.407 4.206 4.340 0.454 0.000 0.427 176 Q C 1.042 176.694 176.000 -0.579 0.000 0.692 176 Q CA 2.349 57.511 55.803 -1.068 0.000 0.909 176 Q CB -1.249 27.092 28.738 -0.662 0.000 3.026 176 Q HN 0.714 nan 8.270 nan 0.000 0.891 177 N N -0.120 118.464 118.700 -0.194 0.000 2.515 177 N HA 0.001 5.013 4.740 0.454 0.000 0.185 177 N C 0.026 175.586 175.510 0.082 0.000 1.109 177 N CA 0.449 53.566 53.050 0.112 0.000 0.903 177 N CB 0.033 38.586 38.487 0.110 0.000 0.969 177 N HN 0.199 nan 8.380 nan 0.000 0.450 178 R N 1.119 121.645 120.500 0.044 0.000 4.556 178 R HA 0.149 4.761 4.340 0.454 0.000 0.197 178 R C 1.059 177.289 176.300 -0.117 0.000 1.791 178 R CA -0.260 55.849 56.100 0.015 0.000 1.526 178 R CB 0.003 30.357 30.300 0.089 0.000 1.410 178 R HN 0.328 nan 8.270 nan 0.000 0.826 179 R N 1.510 121.853 120.500 -0.261 0.000 2.091 179 R HA -0.118 4.495 4.340 0.454 0.000 0.238 179 R C -0.841 175.273 176.300 -0.310 0.000 1.136 179 R CA 1.515 57.275 56.100 -0.567 0.000 0.959 179 R CB -0.580 29.395 30.300 -0.541 0.000 0.856 179 R HN 0.234 nan 8.270 nan 0.000 0.437 180 P HA -0.119 nan 4.420 nan 0.000 0.216 180 P C 0.304 177.541 177.300 -0.106 0.000 1.150 180 P CA 1.371 64.405 63.100 -0.109 0.000 0.837 180 P CB -0.040 31.630 31.700 -0.049 0.000 0.786 181 D N -2.028 118.311 120.400 -0.101 0.000 2.117 181 D HA -0.178 4.735 4.640 0.454 0.000 0.198 181 D C 1.825 177.927 176.300 -0.330 0.000 0.982 181 D CA 1.005 54.956 54.000 -0.081 0.000 0.828 181 D CB -1.064 39.787 40.800 0.084 0.000 0.967 181 D HN 0.188 nan 8.370 nan 0.000 0.464 182 Y N 1.562 121.364 120.300 -0.831 0.000 2.128 182 Y HA -0.198 4.613 4.550 0.434 0.000 0.284 182 Y C 2.071 177.737 175.900 -0.391 0.000 1.154 182 Y CA 1.292 58.797 58.100 -0.991 0.000 1.149 182 Y CB -0.541 37.353 38.460 -0.944 0.000 0.976 182 Y HN -0.077 nan 8.280 nan 0.000 0.505 183 I N 0.208 120.475 120.570 -0.504 0.000 2.208 183 I HA -0.303 4.140 4.170 0.454 0.000 0.245 183 I C 2.746 178.647 176.117 -0.360 0.000 1.097 183 I CA 1.487 62.504 61.300 -0.471 0.000 1.363 183 I CB -1.159 36.695 38.000 -0.243 0.000 1.051 183 I HN 0.407 nan 8.210 nan 0.000 0.413 184 G N 0.671 109.398 108.800 -0.122 0.000 2.476 184 G HA2 -0.315 3.917 3.960 0.454 0.000 0.218 184 G HA3 -0.315 3.917 3.960 0.454 0.000 0.218 184 G C 1.833 176.749 174.900 0.027 0.000 1.164 184 G CA 0.990 46.136 45.100 0.077 0.000 0.768 184 G HN 0.520 nan 8.290 nan 0.000 0.560 185 A N 0.127 122.925 122.820 -0.036 0.000 1.969 185 A HA 0.117 4.709 4.320 0.454 0.000 0.218 185 A C 2.130 179.637 177.584 -0.128 0.000 1.169 185 A CA 1.516 53.583 52.037 0.051 0.000 0.635 185 A CB -0.490 18.680 19.000 0.282 0.000 0.810 185 A HN 0.455 nan 8.150 nan 0.000 0.445 186 F N -0.374 119.329 119.950 -0.411 0.000 2.161 186 F HA -0.176 4.609 4.527 0.431 0.000 0.300 186 F C 1.790 177.281 175.800 -0.514 0.000 1.089 186 F CA 1.197 58.874 58.000 -0.538 0.000 1.282 186 F CB -0.661 37.923 39.000 -0.694 0.000 1.010 186 F HN 0.427 nan 8.300 nan 0.000 0.485 187 W N 0.685 121.817 121.300 -0.280 0.000 2.387 187 W HA -0.193 4.747 4.660 0.467 0.000 0.272 187 W C 1.962 178.297 176.519 -0.308 0.000 1.224 187 W CA 0.622 57.783 57.345 -0.307 0.000 1.210 187 W CB -0.554 28.850 29.460 -0.094 0.000 1.125 187 W HN -0.011 nan 8.180 nan 0.000 0.572 188 N N 0.001 118.553 118.700 -0.246 0.000 2.446 188 N HA -0.064 4.949 4.740 0.454 0.000 0.179 188 N C 1.509 176.730 175.510 -0.483 0.000 1.054 188 N CA 1.588 54.391 53.050 -0.412 0.000 0.905 188 N CB 0.118 38.084 38.487 -0.868 0.000 0.973 188 N HN 0.254 nan 8.380 nan 0.000 0.448 189 V N -3.093 116.488 119.914 -0.555 0.000 3.556 189 V HA 0.288 4.680 4.120 0.454 0.000 0.287 189 V C 0.867 176.640 176.094 -0.535 0.000 1.422 189 V CA -0.337 61.652 62.300 -0.519 0.000 1.038 189 V CB 0.002 31.445 31.823 -0.633 0.000 0.850 189 V HN -0.169 nan 8.190 nan 0.000 0.437 190 V N 2.838 122.322 119.914 -0.717 0.000 2.673 190 V HA 0.235 4.628 4.120 0.454 0.000 0.303 190 V C -0.126 175.578 176.094 -0.649 0.000 1.046 190 V CA 0.581 62.371 62.300 -0.850 0.000 1.126 190 V CB 1.106 32.103 31.823 -1.377 0.000 0.934 190 V HN 0.649 nan 8.190 nan 0.000 0.487 191 D N 5.796 125.880 120.400 -0.526 0.000 2.467 191 D HA 0.161 5.074 4.640 0.454 0.000 0.220 191 D C 0.387 176.507 176.300 -0.301 0.000 1.103 191 D CA -0.243 53.569 54.000 -0.313 0.000 0.886 191 D CB 0.448 41.134 40.800 -0.189 0.000 1.025 191 D HN 0.661 nan 8.370 nan 0.000 0.514 192 W N 2.628 123.869 121.300 -0.098 0.000 2.519 192 W HA -0.042 4.901 4.660 0.472 0.000 0.266 192 W C 1.786 178.262 176.519 -0.070 0.000 1.253 192 W CA -0.295 56.991 57.345 -0.098 0.000 1.274 192 W CB 0.068 29.433 29.460 -0.158 0.000 1.114 192 W HN 0.351 nan 8.180 nan 0.000 0.596 193 N N 0.561 119.327 118.700 0.110 0.000 2.142 193 N HA -0.137 4.876 4.740 0.454 0.000 0.186 193 N C 1.830 177.372 175.510 0.053 0.000 1.023 193 N CA 1.924 55.015 53.050 0.067 0.000 0.852 193 N CB -1.027 37.481 38.487 0.035 0.000 0.998 193 N HN 0.102 nan 8.380 nan 0.000 0.424 194 A N 0.667 123.495 122.820 0.014 0.000 1.930 194 A HA 0.082 4.674 4.320 0.454 0.000 0.217 194 A C 2.298 179.901 177.584 0.031 0.000 1.175 194 A CA 1.787 53.825 52.037 0.000 0.000 0.627 194 A CB -0.807 18.160 19.000 -0.056 0.000 0.815 194 A HN 0.304 nan 8.150 nan 0.000 0.443 195 A N -0.124 122.715 122.820 0.032 0.000 1.898 195 A HA -0.128 4.464 4.320 0.454 0.000 0.216 195 A C 1.955 179.655 177.584 0.194 0.000 1.181 195 A CA 2.108 54.211 52.037 0.110 0.000 0.620 195 A CB -0.474 18.582 19.000 0.092 0.000 0.819 195 A HN 0.546 nan 8.150 nan 0.000 0.442 196 E N 0.512 120.819 120.200 0.177 0.000 2.058 196 E HA -0.232 4.390 4.350 0.454 0.000 0.194 196 E C 1.964 178.679 176.600 0.192 0.000 0.997 196 E CA 2.037 58.546 56.400 0.181 0.000 0.801 196 E CB -0.297 29.476 29.700 0.122 0.000 0.746 196 E HN 0.592 nan 8.360 nan 0.000 0.450 197 K N -0.095 120.385 120.400 0.133 0.000 2.063 197 K HA -0.150 4.442 4.320 0.454 0.000 0.208 197 K C 2.268 178.944 176.600 0.126 0.000 1.048 197 K CA 1.448 57.800 56.287 0.108 0.000 0.928 197 K CB -0.059 32.485 32.500 0.074 0.000 0.713 197 K HN 0.056 nan 8.250 nan 0.000 0.442 198 R N -0.899 119.697 120.500 0.160 0.000 2.115 198 R HA -0.155 4.458 4.340 0.454 0.000 0.230 198 R C 2.259 178.681 176.300 0.203 0.000 1.111 198 R CA 1.377 57.589 56.100 0.187 0.000 0.976 198 R CB -0.364 30.088 30.300 0.253 0.000 0.870 198 R HN 0.314 nan 8.270 nan 0.000 0.445 199 Y N 1.990 122.357 120.300 0.112 0.000 2.163 199 Y HA -0.188 4.633 4.550 0.453 0.000 0.288 199 Y C 2.357 178.298 175.900 0.068 0.000 1.136 199 Y CA 1.418 59.576 58.100 0.097 0.000 1.147 199 Y CB -0.050 38.470 38.460 0.099 0.000 0.987 199 Y HN -0.067 nan 8.280 nan 0.000 0.509 200 Q N 0.523 120.354 119.800 0.051 0.000 2.135 200 Q HA -0.218 4.395 4.340 0.454 0.000 0.204 200 Q C 1.887 177.847 176.000 -0.067 0.000 0.981 200 Q CA 2.074 57.852 55.803 -0.043 0.000 0.856 200 Q CB -0.329 28.437 28.738 0.047 0.000 0.902 200 Q HN 0.691 nan 8.270 nan 0.000 0.425 201 E N -0.033 120.158 120.200 -0.016 0.000 2.442 201 E HA 0.155 4.777 4.350 0.454 0.000 0.195 201 E C 0.388 176.969 176.600 -0.032 0.000 1.030 201 E CA 0.124 56.517 56.400 -0.012 0.000 0.869 201 E CB 0.340 30.055 29.700 0.025 0.000 0.857 201 E HN 0.203 nan 8.360 nan 0.000 0.505 202 A N 0.000 122.784 122.820 -0.060 0.000 2.254 202 A HA 0.000 4.593 4.320 0.454 0.000 0.244 202 A CA 0.000 51.999 52.037 -0.063 0.000 0.836 202 A CB 0.000 18.986 19.000 -0.023 0.000 0.831 202 A HN 0.000 nan 8.150 nan 0.000 0.486