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 3dc5_1_A DATA FIRST_RESID 1 DATA SEQUENCE KHTLPDLPFD YADLEPVISH EIMQLHHQKH HATYVNNLNQ IEEKLHEAVS DATA SEQUENCE KGNLKEAIAL QPALKFNGGG HINHSIFWTN LAKDGGEPSK ELMDTIKRDF DATA SEQUENCE GSLDNLQKRL SDITIAVQGS GWGWLGYCKK DKILKIATCA NQDPLEGMVP DATA SEQUENCE LFGIDVWEHA YYLQYKNVRP DYVHAIWKIA NWKNISERFA NARQ 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.508 176.600 -0.153 0.000 0.988 1 K CA 0.000 56.200 56.287 -0.145 0.000 0.838 1 K CB 0.000 32.360 32.500 -0.234 0.000 1.064 2 H N 2.213 121.255 119.070 -0.047 0.000 2.948 2 H HA 0.366 4.925 4.556 0.005 0.000 0.351 2 H C 0.250 175.507 175.328 -0.118 0.000 1.079 2 H CA 1.570 57.569 56.048 -0.082 0.000 1.407 2 H CB 1.088 30.732 29.762 -0.196 0.000 1.373 2 H HN 0.783 nan 8.280 nan 0.000 0.605 3 T N -0.251 114.325 114.554 0.037 0.000 2.906 3 T HA 0.339 4.691 4.350 0.004 0.000 0.295 3 T C -0.267 174.421 174.700 -0.020 0.000 1.061 3 T CA -1.158 60.933 62.100 -0.014 0.000 1.000 3 T CB 1.825 70.701 68.868 0.013 0.000 1.103 3 T HN 0.278 nan 8.240 nan 0.000 0.486 4 L N 3.996 125.160 121.223 -0.099 0.000 2.433 4 L HA 0.403 4.745 4.340 0.004 0.000 0.275 4 L C -2.037 174.827 176.870 -0.011 0.000 1.128 4 L CA -1.302 53.433 54.840 -0.176 0.000 0.875 4 L CB -0.107 41.773 42.059 -0.297 0.000 1.171 4 L HN 0.524 nan 8.230 nan 0.000 0.463 5 P HA 0.147 nan 4.420 nan 0.000 0.275 5 P C -1.024 176.379 177.300 0.172 0.000 1.227 5 P CA -0.418 62.784 63.100 0.171 0.000 0.781 5 P CB 0.655 32.519 31.700 0.273 0.000 0.906 6 D N 1.405 121.832 120.400 0.045 0.000 2.399 6 D HA 0.130 4.773 4.640 0.004 0.000 0.241 6 D C 0.719 176.836 176.300 -0.304 0.000 1.133 6 D CA 0.041 53.980 54.000 -0.101 0.000 0.890 6 D CB 0.498 41.228 40.800 -0.117 0.000 1.201 6 D HN 0.250 nan 8.370 nan 0.000 0.432 7 L N 2.852 123.630 121.223 -0.742 0.000 2.467 7 L HA 0.104 4.447 4.340 0.004 0.000 0.270 7 L C -1.160 175.282 176.870 -0.713 0.000 1.205 7 L CA -1.218 53.028 54.840 -0.991 0.000 0.828 7 L CB 0.066 41.156 42.059 -1.615 0.000 1.101 7 L HN 0.290 nan 8.230 nan 0.000 0.479 8 P HA 0.101 nan 4.420 nan 0.000 0.255 8 P C -0.818 176.400 177.300 -0.138 0.000 1.301 8 P CA 0.397 63.348 63.100 -0.248 0.000 0.817 8 P CB -0.109 31.595 31.700 0.006 0.000 1.259 9 F N -3.354 116.486 119.950 -0.184 0.000 2.779 9 F HA 0.576 5.105 4.527 0.004 0.000 0.316 9 F C -0.755 174.882 175.800 -0.271 0.000 1.164 9 F CA -1.594 56.305 58.000 -0.168 0.000 0.924 9 F CB 0.322 39.252 39.000 -0.117 0.000 1.348 9 F HN -0.428 nan 8.300 nan 0.000 0.467 10 D N 0.128 120.569 120.400 0.067 0.000 2.329 10 D HA 0.115 4.758 4.640 0.004 0.000 0.246 10 D C 0.663 176.990 176.300 0.045 0.000 1.111 10 D CA -0.029 53.930 54.000 -0.068 0.000 0.941 10 D CB 0.682 41.507 40.800 0.042 0.000 1.169 10 D HN 0.610 nan 8.370 nan 0.000 0.441 11 Y N 0.619 120.976 120.300 0.095 0.000 2.315 11 Y HA -0.140 4.412 4.550 0.004 0.000 0.288 11 Y C 2.161 178.162 175.900 0.167 0.000 1.154 11 Y CA 1.308 59.434 58.100 0.043 0.000 1.229 11 Y CB -0.258 38.054 38.460 -0.248 0.000 0.980 11 Y HN 0.443 nan 8.280 nan 0.000 0.540 12 A N -1.105 121.948 122.820 0.388 0.000 2.308 12 A HA 0.069 4.392 4.320 0.004 0.000 0.217 12 A C 1.267 178.946 177.584 0.158 0.000 1.216 12 A CA 0.378 52.594 52.037 0.298 0.000 0.864 12 A CB -0.210 18.950 19.000 0.267 0.000 0.902 12 A HN 0.186 nan 8.150 nan 0.000 0.499 13 D N 0.093 120.570 120.400 0.128 0.000 2.312 13 D HA -0.030 4.613 4.640 0.004 0.000 0.211 13 D C 1.418 177.666 176.300 -0.086 0.000 0.964 13 D CA 0.820 54.833 54.000 0.021 0.000 0.877 13 D CB 0.048 40.863 40.800 0.025 0.000 0.924 13 D HN 0.477 nan 8.370 nan 0.000 0.515 14 L N 0.440 121.607 121.223 -0.093 0.000 2.607 14 L HA 0.154 4.497 4.340 0.004 0.000 0.228 14 L C 0.556 177.435 176.870 0.014 0.000 1.123 14 L CA 0.023 54.797 54.840 -0.110 0.000 0.890 14 L CB 0.046 42.018 42.059 -0.146 0.000 1.103 14 L HN -0.136 nan 8.230 nan 0.000 0.468 15 E N 2.058 122.290 120.200 0.052 0.000 2.398 15 E HA 0.010 4.362 4.350 0.004 0.000 0.263 15 E C -1.380 175.249 176.600 0.048 0.000 1.046 15 E CA -1.154 55.289 56.400 0.071 0.000 0.908 15 E CB 0.612 30.360 29.700 0.081 0.000 0.963 15 E HN 0.031 nan 8.360 nan 0.000 0.431 16 P HA 0.028 nan 4.420 nan 0.000 0.257 16 P C 0.783 178.143 177.300 0.099 0.000 1.281 16 P CA 0.256 63.392 63.100 0.062 0.000 0.826 16 P CB 0.354 32.079 31.700 0.042 0.000 1.237 17 V N 0.014 120.008 119.914 0.132 0.000 2.407 17 V HA 0.011 4.133 4.120 0.004 0.000 0.245 17 V C 1.433 177.734 176.094 0.345 0.000 1.041 17 V CA 1.268 63.705 62.300 0.228 0.000 1.040 17 V CB -0.296 31.622 31.823 0.159 0.000 0.671 17 V HN 0.035 nan 8.190 nan 0.000 0.455 18 I N 0.123 120.848 120.570 0.258 0.000 2.534 18 I HA 0.333 4.506 4.170 0.004 0.000 0.288 18 I C 0.012 176.263 176.117 0.224 0.000 1.077 18 I CA -0.407 61.078 61.300 0.309 0.000 1.051 18 I CB 2.171 40.373 38.000 0.337 0.000 1.234 18 I HN 0.131 nan 8.210 nan 0.000 0.425 19 S N 2.832 118.658 115.700 0.211 0.000 2.593 19 S HA 0.083 4.556 4.470 0.004 0.000 0.269 19 S C 1.140 175.870 174.600 0.217 0.000 1.334 19 S CA -0.025 58.284 58.200 0.181 0.000 1.015 19 S CB 0.919 64.204 63.200 0.142 0.000 0.912 19 S HN 0.816 nan 8.310 nan 0.000 0.541 20 H N 0.858 120.007 119.070 0.131 0.000 2.289 20 H HA -0.196 4.363 4.556 0.005 0.000 0.294 20 H C 2.029 177.423 175.328 0.110 0.000 1.095 20 H CA 2.523 58.657 56.048 0.144 0.000 1.256 20 H CB -0.237 29.589 29.762 0.107 0.000 1.359 20 H HN 0.906 nan 8.280 nan 0.000 0.487 21 E N -0.041 120.274 120.200 0.192 0.000 2.085 21 E HA -0.173 4.180 4.350 0.004 0.000 0.194 21 E C 2.267 178.902 176.600 0.058 0.000 0.994 21 E CA 1.561 58.020 56.400 0.097 0.000 0.801 21 E CB -0.117 29.654 29.700 0.119 0.000 0.743 21 E HN 0.643 nan 8.360 nan 0.000 0.453 22 I N 0.371 121.012 120.570 0.118 0.000 2.142 22 I HA -0.297 3.875 4.170 0.004 0.000 0.240 22 I C 2.465 178.722 176.117 0.234 0.000 1.078 22 I CA 0.810 62.207 61.300 0.162 0.000 1.343 22 I CB -0.298 37.818 38.000 0.193 0.000 1.046 22 I HN 0.267 nan 8.210 nan 0.000 0.405 23 M N 0.048 119.790 119.600 0.238 0.000 2.108 23 M HA -0.277 4.206 4.480 0.004 0.000 0.261 23 M C 2.288 178.702 176.300 0.190 0.000 1.066 23 M CA 1.782 57.262 55.300 0.300 0.000 1.107 23 M CB -1.388 31.419 32.600 0.345 0.000 1.356 23 M HN 0.333 nan 8.290 nan 0.000 0.406 24 Q N 0.266 119.984 119.800 -0.137 0.000 2.020 24 Q HA -0.135 4.208 4.340 0.004 0.000 0.202 24 Q C 2.172 178.082 176.000 -0.149 0.000 0.982 24 Q CA 1.400 56.904 55.803 -0.500 0.000 0.838 24 Q CB -0.039 28.300 28.738 -0.665 0.000 0.899 24 Q HN 0.474 nan 8.270 nan 0.000 0.423 25 L N -0.668 120.548 121.223 -0.012 0.000 2.017 25 L HA -0.212 4.130 4.340 0.004 0.000 0.208 25 L C 2.548 179.575 176.870 0.261 0.000 1.073 25 L CA 1.651 56.538 54.840 0.079 0.000 0.745 25 L CB -0.594 41.533 42.059 0.114 0.000 0.894 25 L HN 0.448 nan 8.230 nan 0.000 0.432 26 H N -1.671 117.539 119.070 0.234 0.000 2.352 26 H HA -0.257 4.301 4.556 0.004 0.000 0.299 26 H C 2.368 177.949 175.328 0.421 0.000 1.097 26 H CA 1.785 58.049 56.048 0.360 0.000 1.311 26 H CB 0.316 30.398 29.762 0.534 0.000 1.377 26 H HN 0.353 nan 8.280 nan 0.000 0.504 27 H N -0.022 119.177 119.070 0.215 0.000 2.329 27 H HA 0.006 4.564 4.556 0.004 0.000 0.306 27 H C 2.225 177.590 175.328 0.060 0.000 1.062 27 H CA 1.617 57.680 56.048 0.026 0.000 1.364 27 H CB 0.187 29.783 29.762 -0.278 0.000 1.409 27 H HN 0.337 nan 8.280 nan 0.000 0.519 28 Q N -0.486 119.273 119.800 -0.068 0.000 2.311 28 Q HA -0.025 4.318 4.340 0.004 0.000 0.203 28 Q C 1.431 177.334 176.000 -0.162 0.000 0.954 28 Q CA 0.732 56.430 55.803 -0.175 0.000 0.885 28 Q CB 0.493 29.155 28.738 -0.126 0.000 0.963 28 Q HN 0.288 nan 8.270 nan 0.000 0.471 29 K N -0.703 119.621 120.400 -0.127 0.000 2.313 29 K HA 0.109 4.431 4.320 0.004 0.000 0.215 29 K C 1.901 178.323 176.600 -0.295 0.000 1.109 29 K CA 0.596 56.747 56.287 -0.226 0.000 0.895 29 K CB -0.399 31.931 32.500 -0.283 0.000 1.234 29 K HN 0.195 nan 8.250 nan 0.000 0.463 30 H N 0.381 119.335 119.070 -0.193 0.000 2.270 30 H HA -0.101 4.458 4.556 0.004 0.000 0.299 30 H C 2.204 177.312 175.328 -0.367 0.000 1.077 30 H CA 1.834 57.658 56.048 -0.373 0.000 1.294 30 H CB -0.192 29.316 29.762 -0.424 0.000 1.371 30 H HN 0.428 nan 8.280 nan 0.000 0.491 31 H N 0.391 119.414 119.070 -0.078 0.000 2.357 31 H HA -0.044 4.515 4.556 0.005 0.000 0.301 31 H C 2.311 177.608 175.328 -0.052 0.000 1.082 31 H CA 0.810 56.857 56.048 -0.002 0.000 1.342 31 H CB 0.243 30.177 29.762 0.288 0.000 1.389 31 H HN 0.324 nan 8.280 nan 0.000 0.511 32 A N 0.040 122.816 122.820 -0.074 0.000 1.917 32 A HA -0.221 4.102 4.320 0.004 0.000 0.219 32 A C 2.453 179.953 177.584 -0.141 0.000 1.182 32 A CA 2.266 54.200 52.037 -0.172 0.000 0.633 32 A CB -1.141 17.736 19.000 -0.204 0.000 0.819 32 A HN 0.526 nan 8.150 nan 0.000 0.448 33 T N -1.250 113.178 114.554 -0.210 0.000 2.788 33 T HA -0.129 4.224 4.350 0.004 0.000 0.268 33 T C 1.712 176.309 174.700 -0.172 0.000 1.044 33 T CA 1.732 63.691 62.100 -0.234 0.000 1.139 33 T CB -0.434 68.229 68.868 -0.342 0.000 0.867 33 T HN 0.560 nan 8.240 nan 0.000 0.454 34 Y N 1.053 121.319 120.300 -0.056 0.000 2.181 34 Y HA -0.085 4.468 4.550 0.005 0.000 0.288 34 Y C 2.570 178.435 175.900 -0.059 0.000 1.146 34 Y CA 0.001 58.064 58.100 -0.061 0.000 1.164 34 Y CB -1.206 37.205 38.460 -0.082 0.000 0.982 34 Y HN 0.011 nan 8.280 nan 0.000 0.515 35 V N 0.643 120.601 119.914 0.074 0.000 2.295 35 V HA -0.319 3.803 4.120 0.004 0.000 0.246 35 V C 2.019 178.075 176.094 -0.063 0.000 1.049 35 V CA 2.117 64.350 62.300 -0.112 0.000 1.024 35 V CB -0.638 31.061 31.823 -0.207 0.000 0.648 35 V HN 0.448 nan 8.190 nan 0.000 0.447 36 N N 0.755 119.425 118.700 -0.050 0.000 2.084 36 N HA -0.159 4.583 4.740 0.004 0.000 0.190 36 N C 1.659 177.171 175.510 0.003 0.000 1.030 36 N CA 1.906 54.937 53.050 -0.032 0.000 0.849 36 N CB -0.719 37.738 38.487 -0.049 0.000 1.012 36 N HN 0.633 nan 8.380 nan 0.000 0.423 37 N N 0.424 119.137 118.700 0.022 0.000 2.188 37 N HA -0.091 4.652 4.740 0.004 0.000 0.184 37 N C 1.710 177.264 175.510 0.074 0.000 1.018 37 N CA 0.295 53.382 53.050 0.062 0.000 0.858 37 N CB -0.078 38.473 38.487 0.105 0.000 0.989 37 N HN 0.046 nan 8.380 nan 0.000 0.426 38 L N 1.924 123.182 121.223 0.059 0.000 2.012 38 L HA -0.154 4.188 4.340 0.004 0.000 0.210 38 L C 1.560 178.476 176.870 0.077 0.000 1.073 38 L CA 1.745 56.609 54.840 0.039 0.000 0.748 38 L CB -0.770 41.247 42.059 -0.069 0.000 0.891 38 L HN 0.144 nan 8.230 nan 0.000 0.431 39 N N -0.280 118.467 118.700 0.079 0.000 2.104 39 N HA -0.222 4.520 4.740 0.004 0.000 0.190 39 N C 1.849 177.398 175.510 0.065 0.000 1.024 39 N CA 1.748 54.854 53.050 0.093 0.000 0.853 39 N CB -0.289 38.230 38.487 0.053 0.000 1.008 39 N HN 0.601 nan 8.380 nan 0.000 0.424 40 Q N 0.148 119.980 119.800 0.052 0.000 2.119 40 Q HA 0.023 4.366 4.340 0.004 0.000 0.201 40 Q C 2.107 178.144 176.000 0.062 0.000 0.972 40 Q CA 0.825 56.657 55.803 0.048 0.000 0.847 40 Q CB -0.009 28.754 28.738 0.041 0.000 0.903 40 Q HN 0.388 nan 8.270 nan 0.000 0.433 41 I N 0.723 121.338 120.570 0.074 0.000 2.202 41 I HA -0.238 3.934 4.170 0.004 0.000 0.242 41 I C 2.003 178.170 176.117 0.084 0.000 1.091 41 I CA 1.141 62.489 61.300 0.081 0.000 1.368 41 I CB -0.180 37.876 38.000 0.093 0.000 1.058 41 I HN 0.165 nan 8.210 nan 0.000 0.410 42 E N 0.695 120.950 120.200 0.093 0.000 2.130 42 E HA -0.282 4.071 4.350 0.004 0.000 0.196 42 E C 2.054 178.713 176.600 0.098 0.000 0.998 42 E CA 1.489 57.949 56.400 0.100 0.000 0.806 42 E CB -0.142 29.627 29.700 0.115 0.000 0.738 42 E HN 0.548 nan 8.360 nan 0.000 0.459 43 E N 0.608 120.856 120.200 0.080 0.000 2.031 43 E HA -0.171 4.181 4.350 0.004 0.000 0.193 43 E C 2.065 178.725 176.600 0.101 0.000 0.994 43 E CA 0.842 57.290 56.400 0.080 0.000 0.800 43 E CB 0.089 29.821 29.700 0.052 0.000 0.752 43 E HN 0.021 nan 8.360 nan 0.000 0.447 44 K N 0.618 121.064 120.400 0.077 0.000 2.097 44 K HA -0.151 4.172 4.320 0.004 0.000 0.206 44 K C 2.195 178.834 176.600 0.065 0.000 1.049 44 K CA 0.641 56.967 56.287 0.065 0.000 0.933 44 K CB -0.476 32.055 32.500 0.053 0.000 0.717 44 K HN 0.092 nan 8.250 nan 0.000 0.442 45 L N 1.164 122.433 121.223 0.078 0.000 2.017 45 L HA -0.176 4.166 4.340 0.004 0.000 0.208 45 L C 2.585 179.500 176.870 0.074 0.000 1.073 45 L CA 1.823 56.705 54.840 0.070 0.000 0.745 45 L CB -0.721 41.386 42.059 0.080 0.000 0.894 45 L HN 0.370 nan 8.230 nan 0.000 0.432 46 H N -0.241 118.844 119.070 0.025 0.000 2.353 46 H HA -0.168 4.390 4.556 0.004 0.000 0.300 46 H C 1.899 177.236 175.328 0.016 0.000 1.090 46 H CA 2.053 58.113 56.048 0.020 0.000 1.327 46 H CB 0.252 30.024 29.762 0.018 0.000 1.383 46 H HN 0.531 nan 8.280 nan 0.000 0.508 47 E N 0.342 120.536 120.200 -0.009 0.000 2.077 47 E HA -0.143 4.210 4.350 0.004 0.000 0.193 47 E C 2.463 179.009 176.600 -0.090 0.000 0.989 47 E CA 0.852 57.219 56.400 -0.055 0.000 0.800 47 E CB -0.086 29.631 29.700 0.028 0.000 0.746 47 E HN 0.534 nan 8.360 nan 0.000 0.452 48 A N 1.142 123.933 122.820 -0.048 0.000 1.873 48 A HA -0.138 4.185 4.320 0.004 0.000 0.215 48 A C 2.450 179.996 177.584 -0.064 0.000 1.186 48 A CA 1.412 53.425 52.037 -0.039 0.000 0.616 48 A CB -0.842 18.152 19.000 -0.010 0.000 0.823 48 A HN 0.215 nan 8.150 nan 0.000 0.442 49 V N 0.848 120.712 119.914 -0.083 0.000 2.358 49 V HA -0.187 3.936 4.120 0.004 0.000 0.246 49 V C 2.775 178.788 176.094 -0.135 0.000 1.047 49 V CA 3.039 65.288 62.300 -0.085 0.000 1.035 49 V CB -0.526 31.266 31.823 -0.052 0.000 0.658 49 V HN 0.789 nan 8.190 nan 0.000 0.452 50 S N -0.508 115.032 115.700 -0.267 0.000 2.402 50 S HA -0.169 4.304 4.470 0.004 0.000 0.229 50 S C 1.889 176.407 174.600 -0.137 0.000 1.021 50 S CA 1.402 59.445 58.200 -0.262 0.000 0.974 50 S CB -0.517 62.385 63.200 -0.496 0.000 0.800 50 S HN 0.717 nan 8.310 nan 0.000 0.484 51 K N 0.735 121.067 120.400 -0.113 0.000 2.444 51 K HA 0.283 4.606 4.320 0.004 0.000 0.193 51 K C 1.094 177.668 176.600 -0.044 0.000 1.024 51 K CA 0.365 56.615 56.287 -0.062 0.000 1.077 51 K CB -0.104 32.368 32.500 -0.047 0.000 0.833 51 K HN 0.551 nan 8.250 nan 0.000 0.517 52 G N 2.291 111.062 108.800 -0.048 0.000 2.137 52 G HA2 -0.236 3.727 3.960 0.004 0.000 0.237 52 G HA3 -0.236 3.727 3.960 0.004 0.000 0.237 52 G C -0.306 174.580 174.900 -0.023 0.000 1.002 52 G CA -0.192 44.889 45.100 -0.032 0.000 0.702 52 G HN 0.313 nan 8.290 nan 0.000 0.515 53 N N 0.625 119.310 118.700 -0.025 0.000 3.034 53 N HA 0.270 5.013 4.740 0.004 0.000 0.265 53 N C 1.687 177.190 175.510 -0.011 0.000 1.166 53 N CA -0.242 52.799 53.050 -0.015 0.000 1.081 53 N CB 0.399 38.878 38.487 -0.013 0.000 1.378 53 N HN 0.313 nan 8.380 nan 0.000 0.520 54 L N 3.170 124.388 121.223 -0.009 0.000 2.043 54 L HA -0.154 4.189 4.340 0.004 0.000 0.212 54 L C 2.167 179.037 176.870 0.000 0.000 1.075 54 L CA 1.908 56.745 54.840 -0.004 0.000 0.752 54 L CB -0.357 41.700 42.059 -0.003 0.000 0.891 54 L HN 0.389 nan 8.230 nan 0.000 0.432 55 K N -0.887 119.513 120.400 0.000 0.000 2.026 55 K HA -0.255 4.067 4.320 0.004 0.000 0.208 55 K C 2.140 178.743 176.600 0.005 0.000 1.048 55 K CA 1.640 57.929 56.287 0.003 0.000 0.929 55 K CB -0.107 32.394 32.500 0.002 0.000 0.713 55 K HN 0.325 nan 8.250 nan 0.000 0.439 56 E N 0.533 120.735 120.200 0.004 0.000 2.106 56 E HA -0.093 4.259 4.350 0.004 0.000 0.192 56 E C 1.604 178.211 176.600 0.012 0.000 0.984 56 E CA 1.442 57.846 56.400 0.007 0.000 0.806 56 E CB -0.247 29.456 29.700 0.005 0.000 0.750 56 E HN 0.374 nan 8.360 nan 0.000 0.458 57 A N 0.575 123.400 122.820 0.009 0.000 1.908 57 A HA -0.178 4.145 4.320 0.004 0.000 0.218 57 A C 2.364 179.959 177.584 0.019 0.000 1.181 57 A CA 1.656 53.701 52.037 0.014 0.000 0.627 57 A CB -0.751 18.254 19.000 0.007 0.000 0.818 57 A HN 0.360 nan 8.150 nan 0.000 0.445 58 I N -0.379 120.200 120.570 0.015 0.000 2.252 58 I HA -0.252 3.921 4.170 0.004 0.000 0.245 58 I C 2.920 179.049 176.117 0.020 0.000 1.102 58 I CA 0.976 62.286 61.300 0.016 0.000 1.385 58 I CB -0.330 37.677 38.000 0.012 0.000 1.064 58 I HN 0.350 nan 8.210 nan 0.000 0.414 59 A N 0.748 123.579 122.820 0.018 0.000 2.019 59 A HA -0.130 4.193 4.320 0.004 0.000 0.219 59 A C 2.189 179.789 177.584 0.027 0.000 1.164 59 A CA 1.350 53.398 52.037 0.019 0.000 0.644 59 A CB -0.739 18.270 19.000 0.015 0.000 0.805 59 A HN 0.443 nan 8.150 nan 0.000 0.449 60 L N -0.839 120.403 121.223 0.032 0.000 2.554 60 L HA -0.097 4.246 4.340 0.004 0.000 0.226 60 L C 2.506 179.408 176.870 0.054 0.000 1.137 60 L CA 0.313 55.180 54.840 0.044 0.000 0.863 60 L CB -0.392 41.694 42.059 0.046 0.000 0.985 60 L HN 0.469 nan 8.230 nan 0.000 0.451 61 Q N 0.458 120.285 119.800 0.046 0.000 2.061 61 Q HA -0.196 4.147 4.340 0.004 0.000 0.204 61 Q C -0.352 175.687 176.000 0.066 0.000 0.984 61 Q CA 1.640 57.473 55.803 0.050 0.000 0.846 61 Q CB -1.122 27.639 28.738 0.038 0.000 0.902 61 Q HN 0.415 nan 8.270 nan 0.000 0.421 62 P HA -0.175 nan 4.420 nan 0.000 0.216 62 P C 0.808 178.185 177.300 0.129 0.000 1.150 62 P CA 1.869 65.015 63.100 0.076 0.000 0.837 62 P CB -0.080 31.642 31.700 0.038 0.000 0.786 63 A N -0.986 121.906 122.820 0.119 0.000 1.930 63 A HA -0.146 4.177 4.320 0.004 0.000 0.217 63 A C 2.134 179.833 177.584 0.191 0.000 1.175 63 A CA 1.235 53.379 52.037 0.177 0.000 0.627 63 A CB -1.564 17.516 19.000 0.133 0.000 0.815 63 A HN 0.156 nan 8.150 nan 0.000 0.443 64 L N -0.099 121.200 121.223 0.128 0.000 2.056 64 L HA -0.101 4.241 4.340 0.004 0.000 0.207 64 L C 2.343 179.269 176.870 0.093 0.000 1.078 64 L CA 2.520 57.419 54.840 0.099 0.000 0.749 64 L CB -0.393 41.710 42.059 0.073 0.000 0.901 64 L HN 0.439 nan 8.230 nan 0.000 0.433 65 K N -1.220 119.245 120.400 0.108 0.000 2.057 65 K HA -0.258 4.065 4.320 0.004 0.000 0.207 65 K C 2.210 178.891 176.600 0.135 0.000 1.049 65 K CA 2.001 58.345 56.287 0.095 0.000 0.931 65 K CB -0.417 32.142 32.500 0.099 0.000 0.714 65 K HN 0.362 nan 8.250 nan 0.000 0.440 66 F N 1.376 121.352 119.950 0.044 0.000 2.084 66 F HA -0.170 4.360 4.527 0.004 0.000 0.296 66 F C 1.573 177.374 175.800 0.001 0.000 1.111 66 F CA 1.984 60.024 58.000 0.066 0.000 1.224 66 F CB -0.086 39.001 39.000 0.145 0.000 0.991 66 F HN 0.147 nan 8.300 nan 0.000 0.471 67 N N -0.186 118.557 118.700 0.072 0.000 2.207 67 N HA -0.023 4.720 4.740 0.004 0.000 0.182 67 N C 2.008 177.467 175.510 -0.085 0.000 1.020 67 N CA 1.016 54.062 53.050 -0.007 0.000 0.858 67 N CB -0.667 37.918 38.487 0.164 0.000 0.991 67 N HN 0.377 nan 8.380 nan 0.000 0.427 68 G N 0.310 109.081 108.800 -0.050 0.000 2.433 68 G HA2 -0.197 3.766 3.960 0.004 0.000 0.216 68 G HA3 -0.197 3.766 3.960 0.004 0.000 0.216 68 G C 1.593 176.415 174.900 -0.129 0.000 1.186 68 G CA 0.958 46.013 45.100 -0.076 0.000 0.779 68 G HN 0.387 nan 8.290 nan 0.000 0.543 69 G N 0.842 109.545 108.800 -0.161 0.000 2.469 69 G HA2 -0.003 3.960 3.960 0.004 0.000 0.219 69 G HA3 -0.003 3.960 3.960 0.004 0.000 0.219 69 G C 1.786 176.450 174.900 -0.394 0.000 1.150 69 G CA 1.444 46.396 45.100 -0.246 0.000 0.763 69 G HN 0.633 nan 8.290 nan 0.000 0.561 70 G N -0.266 108.180 108.800 -0.589 0.000 2.422 70 G HA2 -0.239 3.723 3.960 0.004 0.000 0.218 70 G HA3 -0.239 3.723 3.960 0.004 0.000 0.218 70 G C 1.617 176.323 174.900 -0.323 0.000 1.146 70 G CA 1.410 45.970 45.100 -0.900 0.000 0.769 70 G HN 0.558 nan 8.290 nan 0.000 0.547 71 H N 0.728 119.641 119.070 -0.262 0.000 2.333 71 H HA 0.126 4.684 4.556 0.004 0.000 0.302 71 H C 2.502 177.764 175.328 -0.111 0.000 1.075 71 H CA 1.220 57.248 56.048 -0.033 0.000 1.348 71 H CB -0.315 29.442 29.762 -0.007 0.000 1.393 71 H HN 0.307 nan 8.280 nan 0.000 0.509 72 I N 0.433 120.828 120.570 -0.292 0.000 2.118 72 I HA -0.356 3.816 4.170 0.004 0.000 0.241 72 I C 2.107 177.977 176.117 -0.412 0.000 1.070 72 I CA 1.550 62.633 61.300 -0.363 0.000 1.327 72 I CB -0.356 37.462 38.000 -0.304 0.000 1.034 72 I HN 0.328 nan 8.210 nan 0.000 0.405 73 N N 0.237 118.614 118.700 -0.538 0.000 2.058 73 N HA -0.200 4.543 4.740 0.004 0.000 0.191 73 N C 1.870 176.896 175.510 -0.807 0.000 1.037 73 N CA 1.721 54.261 53.050 -0.850 0.000 0.848 73 N CB -0.831 36.758 38.487 -1.497 0.000 1.021 73 N HN 0.468 nan 8.380 nan 0.000 0.422 74 H N 0.222 118.888 119.070 -0.674 0.000 2.387 74 H HA 0.110 4.668 4.556 0.004 0.000 0.299 74 H C 2.180 176.987 175.328 -0.869 0.000 1.090 74 H CA 1.414 56.954 56.048 -0.847 0.000 1.332 74 H CB -0.151 29.004 29.762 -1.011 0.000 1.386 74 H HN 0.123 nan 8.280 nan 0.000 0.516 75 S N 0.048 115.544 115.700 -0.340 0.000 2.370 75 S HA -0.140 4.332 4.470 0.004 0.000 0.226 75 S C 2.189 176.753 174.600 -0.061 0.000 1.033 75 S CA 1.294 59.477 58.200 -0.029 0.000 1.011 75 S CB -0.213 62.947 63.200 -0.066 0.000 0.852 75 S HN 0.297 nan 8.310 nan 0.000 0.457 76 I N 0.281 120.779 120.570 -0.120 0.000 2.202 76 I HA -0.159 4.014 4.170 0.004 0.000 0.242 76 I C 2.132 178.288 176.117 0.066 0.000 1.091 76 I CA 1.046 62.350 61.300 0.007 0.000 1.368 76 I CB -0.346 37.689 38.000 0.058 0.000 1.058 76 I HN 0.188 nan 8.210 nan 0.000 0.410 77 F N 1.210 121.000 119.950 -0.267 0.000 2.091 77 F HA -0.265 4.266 4.527 0.006 0.000 0.299 77 F C 2.077 177.852 175.800 -0.041 0.000 1.103 77 F CA 1.493 59.340 58.000 -0.254 0.000 1.228 77 F CB -0.789 37.942 39.000 -0.449 0.000 0.984 77 F HN 0.075 nan 8.300 nan 0.000 0.477 78 W N -0.030 121.355 121.300 0.142 0.000 2.363 78 W HA -0.181 4.483 4.660 0.006 0.000 0.296 78 W C 2.658 179.237 176.519 0.100 0.000 1.212 78 W CA 1.236 58.620 57.345 0.064 0.000 1.260 78 W CB -1.379 28.099 29.460 0.031 0.000 1.131 78 W HN 0.088 nan 8.180 nan 0.000 0.530 79 T N -2.388 112.326 114.554 0.268 0.000 3.035 79 T HA -0.108 4.245 4.350 0.004 0.000 0.268 79 T C 1.143 175.930 174.700 0.145 0.000 1.109 79 T CA 1.339 63.555 62.100 0.193 0.000 1.119 79 T CB -0.740 68.215 68.868 0.144 0.000 0.900 79 T HN 0.287 nan 8.240 nan 0.000 0.503 80 N N 0.277 119.047 118.700 0.116 0.000 2.467 80 N HA 0.256 4.998 4.740 0.004 0.000 0.184 80 N C -0.333 175.185 175.510 0.014 0.000 1.106 80 N CA -0.025 53.090 53.050 0.108 0.000 0.892 80 N CB 0.041 38.655 38.487 0.213 0.000 0.969 80 N HN 0.415 nan 8.380 nan 0.000 0.454 81 L N 0.404 121.614 121.223 -0.021 0.000 2.342 81 L HA 0.804 5.147 4.340 0.004 0.000 0.271 81 L C -0.666 176.111 176.870 -0.156 0.000 1.008 81 L CA -0.883 53.875 54.840 -0.138 0.000 0.818 81 L CB 2.020 43.936 42.059 -0.238 0.000 1.296 81 L HN -0.166 nan 8.230 nan 0.000 0.427 82 A N 1.562 124.237 122.820 -0.242 0.000 2.594 82 A HA 0.373 4.696 4.320 0.004 0.000 0.296 82 A C 0.059 177.515 177.584 -0.213 0.000 1.061 82 A CA -0.632 51.274 52.037 -0.219 0.000 0.689 82 A CB 1.774 20.735 19.000 -0.066 0.000 1.280 82 A HN 0.782 nan 8.150 nan 0.000 0.406 83 K N 0.166 120.447 120.400 -0.198 0.000 2.057 83 K HA -0.129 4.194 4.320 0.004 0.000 0.207 83 K C -0.096 176.474 176.600 -0.050 0.000 1.049 83 K CA 2.070 58.286 56.287 -0.119 0.000 0.931 83 K CB 0.113 32.562 32.500 -0.086 0.000 0.714 83 K HN 0.642 nan 8.250 nan 0.000 0.440 84 D N -0.771 119.612 120.400 -0.028 0.000 2.432 84 D HA 0.214 4.857 4.640 0.004 0.000 0.265 84 D C 0.380 176.694 176.300 0.023 0.000 1.160 84 D CA -0.443 53.562 54.000 0.007 0.000 0.911 84 D CB 1.127 41.936 40.800 0.015 0.000 1.052 84 D HN 0.232 nan 8.370 nan 0.000 0.508 85 G N 1.666 110.487 108.800 0.035 0.000 2.623 85 G HA2 0.399 4.362 3.960 0.004 0.000 0.214 85 G HA3 0.399 4.362 3.960 0.004 0.000 0.214 85 G C 0.999 175.987 174.900 0.148 0.000 1.138 85 G CA 0.397 45.532 45.100 0.058 0.000 0.794 85 G HN 0.928 nan 8.290 nan 0.000 0.535 86 G N -0.318 108.565 108.800 0.140 0.000 2.553 86 G HA2 -0.088 3.874 3.960 0.004 0.000 0.242 86 G HA3 -0.088 3.874 3.960 0.004 0.000 0.242 86 G C -0.609 174.390 174.900 0.166 0.000 1.277 86 G CA 0.074 45.251 45.100 0.129 0.000 0.910 86 G HN 0.561 nan 8.290 nan 0.000 0.576 87 E N 0.697 120.930 120.200 0.056 0.000 2.359 87 E HA 0.665 5.018 4.350 0.004 0.000 0.266 87 E C -2.472 173.997 176.600 -0.218 0.000 0.920 87 E CA -1.397 54.890 56.400 -0.188 0.000 0.788 87 E CB 1.534 31.117 29.700 -0.194 0.000 1.279 87 E HN 0.463 nan 8.360 nan 0.000 0.438 88 P HA 0.013 nan 4.420 nan 0.000 0.268 88 P C -0.585 176.618 177.300 -0.162 0.000 1.208 88 P CA -0.156 62.718 63.100 -0.377 0.000 0.777 88 P CB 0.457 31.737 31.700 -0.700 0.000 0.875 89 S N 0.642 116.318 115.700 -0.040 0.000 2.596 89 S HA 0.284 4.757 4.470 0.004 0.000 0.260 89 S C 1.661 176.235 174.600 -0.043 0.000 1.336 89 S CA 0.226 58.422 58.200 -0.006 0.000 0.993 89 S CB 0.024 63.264 63.200 0.066 0.000 0.923 89 S HN 0.504 nan 8.310 nan 0.000 0.567 90 K N 0.909 121.300 120.400 -0.016 0.000 2.057 90 K HA -0.160 4.163 4.320 0.004 0.000 0.207 90 K C 2.047 178.648 176.600 0.001 0.000 1.049 90 K CA 2.023 58.297 56.287 -0.020 0.000 0.931 90 K CB -1.722 30.775 32.500 -0.005 0.000 0.714 90 K HN 0.959 nan 8.250 nan 0.000 0.440 91 E N 0.132 120.368 120.200 0.059 0.000 2.077 91 E HA -0.183 4.170 4.350 0.004 0.000 0.193 91 E C 2.141 178.799 176.600 0.098 0.000 0.989 91 E CA 1.371 57.856 56.400 0.142 0.000 0.800 91 E CB -0.390 29.453 29.700 0.239 0.000 0.746 91 E HN 0.306 nan 8.360 nan 0.000 0.452 92 L N 0.518 121.704 121.223 -0.061 0.000 2.044 92 L HA -0.037 4.306 4.340 0.004 0.000 0.205 92 L C 2.549 179.242 176.870 -0.295 0.000 1.075 92 L CA 1.769 56.331 54.840 -0.464 0.000 0.747 92 L CB -0.518 41.302 42.059 -0.398 0.000 0.903 92 L HN 0.202 nan 8.230 nan 0.000 0.435 93 M N -0.153 119.322 119.600 -0.208 0.000 2.082 93 M HA -0.236 4.247 4.480 0.004 0.000 0.258 93 M C 1.753 177.990 176.300 -0.106 0.000 1.069 93 M CA 1.887 57.073 55.300 -0.189 0.000 1.102 93 M CB -0.720 31.768 32.600 -0.186 0.000 1.336 93 M HN 0.296 nan 8.290 nan 0.000 0.404 94 D N -0.879 119.484 120.400 -0.061 0.000 2.123 94 D HA -0.141 4.501 4.640 0.004 0.000 0.196 94 D C 1.907 178.215 176.300 0.013 0.000 0.992 94 D CA 2.058 56.051 54.000 -0.012 0.000 0.833 94 D CB -0.551 40.261 40.800 0.019 0.000 0.954 94 D HN 0.419 nan 8.370 nan 0.000 0.455 95 T N 0.802 115.361 114.554 0.009 0.000 2.857 95 T HA -0.011 4.341 4.350 0.004 0.000 0.266 95 T C 2.236 176.976 174.700 0.066 0.000 1.048 95 T CA 0.360 62.500 62.100 0.066 0.000 1.139 95 T CB -0.097 68.837 68.868 0.109 0.000 0.874 95 T HN 0.149 nan 8.240 nan 0.000 0.455 96 I N 0.912 121.495 120.570 0.022 0.000 2.163 96 I HA -0.219 3.953 4.170 0.004 0.000 0.243 96 I C 2.540 178.747 176.117 0.151 0.000 1.085 96 I CA 1.449 62.832 61.300 0.139 0.000 1.347 96 I CB -0.298 37.706 38.000 0.007 0.000 1.044 96 I HN 0.204 nan 8.210 nan 0.000 0.408 97 K N 0.213 120.642 120.400 0.047 0.000 2.103 97 K HA -0.217 4.106 4.320 0.004 0.000 0.207 97 K C 2.282 178.902 176.600 0.033 0.000 1.048 97 K CA 1.268 57.574 56.287 0.032 0.000 0.930 97 K CB -0.218 32.279 32.500 -0.004 0.000 0.716 97 K HN 0.222 nan 8.250 nan 0.000 0.444 98 R N 0.955 121.472 120.500 0.030 0.000 2.073 98 R HA -0.142 4.200 4.340 0.004 0.000 0.234 98 R C 1.039 177.316 176.300 -0.039 0.000 1.134 98 R CA 1.961 58.066 56.100 0.009 0.000 0.952 98 R CB 0.092 30.410 30.300 0.031 0.000 0.850 98 R HN 0.150 nan 8.270 nan 0.000 0.433 99 D N -1.478 118.876 120.400 -0.077 0.000 2.346 99 D HA -0.001 4.641 4.640 0.004 0.000 0.206 99 D C 0.549 176.479 176.300 -0.616 0.000 1.001 99 D CA 0.754 54.556 54.000 -0.330 0.000 0.871 99 D CB 0.390 40.949 40.800 -0.401 0.000 0.943 99 D HN 0.258 nan 8.370 nan 0.000 0.518 100 F N -1.061 118.899 119.950 0.017 0.000 2.856 100 F HA 0.309 4.838 4.527 0.003 0.000 0.338 100 F C 1.852 177.646 175.800 -0.011 0.000 1.100 100 F CA 0.073 58.078 58.000 0.008 0.000 1.150 100 F CB 1.307 40.313 39.000 0.011 0.000 1.101 100 F HN 0.021 nan 8.300 nan 0.000 0.548 101 G N 0.892 109.756 108.800 0.108 0.000 2.812 101 G HA2 -0.269 3.694 3.960 0.004 0.000 0.219 101 G HA3 -0.269 3.694 3.960 0.004 0.000 0.219 101 G C 0.302 175.225 174.900 0.038 0.000 1.275 101 G CA 0.247 45.380 45.100 0.055 0.000 0.769 101 G HN 0.802 nan 8.290 nan 0.000 0.527 102 S N -1.113 114.615 115.700 0.046 0.000 2.588 102 S HA 0.665 5.138 4.470 0.004 0.000 0.269 102 S C 0.498 175.067 174.600 -0.051 0.000 1.157 102 S CA 0.306 58.496 58.200 -0.017 0.000 0.824 102 S CB 1.610 64.785 63.200 -0.041 0.000 1.126 102 S HN 1.472 nan 8.310 nan 0.000 0.464 103 L N 1.232 122.382 121.223 -0.121 0.000 2.046 103 L HA 0.030 4.372 4.340 0.004 0.000 0.208 103 L C 1.766 178.491 176.870 -0.240 0.000 1.077 103 L CA 2.216 56.936 54.840 -0.200 0.000 0.747 103 L CB -1.185 40.715 42.059 -0.265 0.000 0.896 103 L HN 0.841 nan 8.230 nan 0.000 0.432 104 D N -0.282 120.002 120.400 -0.192 0.000 2.133 104 D HA -0.191 4.452 4.640 0.004 0.000 0.195 104 D C 1.873 178.067 176.300 -0.178 0.000 0.997 104 D CA 1.326 55.208 54.000 -0.195 0.000 0.840 104 D CB -0.199 40.520 40.800 -0.135 0.000 0.947 104 D HN 0.412 nan 8.370 nan 0.000 0.452 105 N N 0.434 119.069 118.700 -0.108 0.000 2.142 105 N HA -0.114 4.628 4.740 0.004 0.000 0.186 105 N C 1.887 177.333 175.510 -0.106 0.000 1.023 105 N CA 0.287 53.305 53.050 -0.053 0.000 0.852 105 N CB -0.543 37.967 38.487 0.039 0.000 0.998 105 N HN 0.181 nan 8.380 nan 0.000 0.424 106 L N 1.546 122.644 121.223 -0.207 0.000 2.012 106 L HA -0.173 4.170 4.340 0.004 0.000 0.210 106 L C 2.010 178.647 176.870 -0.388 0.000 1.073 106 L CA 1.739 56.291 54.840 -0.481 0.000 0.748 106 L CB -0.773 40.919 42.059 -0.613 0.000 0.891 106 L HN 0.165 nan 8.230 nan 0.000 0.431 107 Q N -0.436 119.056 119.800 -0.513 0.000 2.050 107 Q HA -0.274 4.068 4.340 0.004 0.000 0.202 107 Q C 2.312 178.124 176.000 -0.313 0.000 0.980 107 Q CA 2.091 57.411 55.803 -0.806 0.000 0.840 107 Q CB -0.267 27.754 28.738 -1.194 0.000 0.898 107 Q HN 0.563 nan 8.270 nan 0.000 0.424 108 K N 0.954 121.231 120.400 -0.204 0.000 2.026 108 K HA -0.179 4.144 4.320 0.004 0.000 0.208 108 K C 2.061 178.669 176.600 0.013 0.000 1.048 108 K CA 1.287 57.542 56.287 -0.053 0.000 0.929 108 K CB 0.053 32.521 32.500 -0.054 0.000 0.713 108 K HN 0.045 nan 8.250 nan 0.000 0.439 109 R N 0.192 120.687 120.500 -0.010 0.000 2.081 109 R HA -0.122 4.220 4.340 0.004 0.000 0.235 109 R C 2.401 178.741 176.300 0.067 0.000 1.131 109 R CA 1.273 57.398 56.100 0.041 0.000 0.960 109 R CB -0.394 29.949 30.300 0.072 0.000 0.856 109 R HN 0.202 nan 8.270 nan 0.000 0.436 110 L N 0.616 121.882 121.223 0.071 0.000 2.072 110 L HA -0.051 4.292 4.340 0.004 0.000 0.205 110 L C 1.941 178.917 176.870 0.176 0.000 1.079 110 L CA 1.748 56.684 54.840 0.160 0.000 0.752 110 L CB -0.432 41.806 42.059 0.299 0.000 0.906 110 L HN -0.020 nan 8.230 nan 0.000 0.436 111 S N -0.089 115.753 115.700 0.237 0.000 2.370 111 S HA -0.194 4.279 4.470 0.004 0.000 0.226 111 S C 1.572 176.199 174.600 0.045 0.000 1.033 111 S CA 1.456 59.758 58.200 0.171 0.000 1.011 111 S CB -0.479 62.886 63.200 0.276 0.000 0.852 111 S HN 0.537 nan 8.310 nan 0.000 0.457 112 D N 1.703 122.147 120.400 0.073 0.000 2.084 112 D HA -0.086 4.556 4.640 0.004 0.000 0.194 112 D C 2.003 178.318 176.300 0.025 0.000 0.990 112 D CA 1.274 55.302 54.000 0.047 0.000 0.826 112 D CB -0.494 40.342 40.800 0.060 0.000 0.971 112 D HN 0.583 nan 8.370 nan 0.000 0.453 113 I N -1.249 119.345 120.570 0.041 0.000 2.394 113 I HA -0.152 4.021 4.170 0.004 0.000 0.251 113 I C 1.865 177.985 176.117 0.005 0.000 1.136 113 I CA 1.160 62.481 61.300 0.034 0.000 1.425 113 I CB -0.627 37.410 38.000 0.062 0.000 1.079 113 I HN -0.203 nan 8.210 nan 0.000 0.425 114 T N 1.987 116.532 114.554 -0.015 0.000 2.777 114 T HA 0.032 4.384 4.350 0.004 0.000 0.266 114 T C 1.983 176.625 174.700 -0.097 0.000 1.040 114 T CA 1.750 63.807 62.100 -0.072 0.000 1.141 114 T CB -0.327 68.468 68.868 -0.123 0.000 0.868 114 T HN 0.327 nan 8.240 nan 0.000 0.444 115 I N 1.439 121.947 120.570 -0.104 0.000 2.264 115 I HA -0.180 3.992 4.170 0.004 0.000 0.248 115 I C 2.680 178.754 176.117 -0.071 0.000 1.111 115 I CA 1.082 62.310 61.300 -0.120 0.000 1.382 115 I CB -0.319 37.600 38.000 -0.135 0.000 1.060 115 I HN 0.185 nan 8.210 nan 0.000 0.418 116 A N 0.228 123.024 122.820 -0.041 0.000 2.206 116 A HA 0.071 4.394 4.320 0.004 0.000 0.211 116 A C 1.134 178.704 177.584 -0.024 0.000 1.158 116 A CA 0.077 52.100 52.037 -0.022 0.000 0.761 116 A CB -0.541 18.457 19.000 -0.003 0.000 0.801 116 A HN 0.138 nan 8.150 nan 0.000 0.473 117 V N 1.799 121.692 119.914 -0.034 0.000 2.584 117 V HA -0.101 4.022 4.120 0.004 0.000 0.303 117 V C 0.385 176.450 176.094 -0.049 0.000 1.035 117 V CA 0.606 62.884 62.300 -0.037 0.000 1.172 117 V CB 0.085 31.876 31.823 -0.054 0.000 0.896 117 V HN 0.610 nan 8.190 nan 0.000 0.486 118 Q N 4.075 123.849 119.800 -0.043 0.000 2.314 118 Q HA 0.521 4.864 4.340 0.004 0.000 0.257 118 Q C 0.878 176.826 176.000 -0.087 0.000 0.975 118 Q CA 0.571 56.343 55.803 -0.052 0.000 0.933 118 Q CB 1.315 30.031 28.738 -0.036 0.000 1.195 118 Q HN 1.104 nan 8.270 nan 0.000 0.426 119 G N 2.275 111.007 108.800 -0.112 0.000 2.512 119 G HA2 -0.239 3.724 3.960 0.004 0.000 0.240 119 G HA3 -0.239 3.724 3.960 0.004 0.000 0.240 119 G C -0.489 174.236 174.900 -0.292 0.000 1.246 119 G CA -0.532 44.456 45.100 -0.186 0.000 0.919 119 G HN 0.542 nan 8.290 nan 0.000 0.577 120 S N 0.609 116.017 115.700 -0.487 0.000 2.562 120 S HA 0.763 5.235 4.470 0.004 0.000 0.275 120 S C 0.715 175.006 174.600 -0.514 0.000 1.281 120 S CA 0.806 58.476 58.200 -0.884 0.000 1.045 120 S CB 1.145 63.176 63.200 -1.948 0.000 0.962 120 S HN 2.152 nan 8.310 nan 0.000 0.503 121 G N 0.806 109.406 108.800 -0.333 0.000 2.341 121 G HA2 0.501 4.463 3.960 0.004 0.000 0.299 121 G HA3 0.501 4.463 3.960 0.004 0.000 0.299 121 G C -2.610 172.277 174.900 -0.022 0.000 1.274 121 G CA -0.842 44.298 45.100 0.067 0.000 0.853 121 G HN 0.558 nan 8.290 nan 0.000 0.493 122 W N -0.846 120.425 121.300 -0.048 0.000 3.107 122 W HA 0.662 5.323 4.660 0.002 0.000 0.331 122 W C 0.232 176.557 176.519 -0.323 0.000 1.204 122 W CA -0.212 56.963 57.345 -0.283 0.000 1.184 122 W CB 2.420 31.674 29.460 -0.343 0.000 1.421 122 W HN 0.910 nan 8.180 nan 0.000 0.544 123 G N 0.704 109.321 108.800 -0.305 0.000 2.420 123 G HA2 0.692 4.654 3.960 0.004 0.000 0.331 123 G HA3 0.692 4.654 3.960 0.004 0.000 0.331 123 G C -2.215 172.407 174.900 -0.464 0.000 1.168 123 G CA -0.572 44.390 45.100 -0.231 0.000 0.936 123 G HN 0.444 nan 8.290 nan 0.000 0.479 124 W N 0.782 122.094 121.300 0.019 0.000 3.022 124 W HA 0.496 5.157 4.660 0.002 0.000 0.335 124 W C -0.794 175.782 176.519 0.095 0.000 1.133 124 W CA -0.899 56.455 57.345 0.015 0.000 1.219 124 W CB 2.444 31.910 29.460 0.010 0.000 1.409 124 W HN 0.476 nan 8.180 nan 0.000 0.507 125 L N 3.366 124.857 121.223 0.447 0.000 2.272 125 L HA 0.938 5.280 4.340 0.004 0.000 0.289 125 L C -0.068 177.051 176.870 0.416 0.000 1.032 125 L CA 0.117 55.203 54.840 0.409 0.000 0.810 125 L CB 0.486 42.803 42.059 0.431 0.000 1.205 125 L HN 0.454 nan 8.230 nan 0.000 0.422 126 G N 3.181 112.192 108.800 0.351 0.000 2.658 126 G HA2 0.428 4.391 3.960 0.004 0.000 0.292 126 G HA3 0.428 4.391 3.960 0.004 0.000 0.292 126 G C -2.279 172.828 174.900 0.345 0.000 1.320 126 G CA -0.512 44.759 45.100 0.284 0.000 0.933 126 G HN 0.514 nan 8.290 nan 0.000 0.476 127 Y N -0.002 120.405 120.300 0.178 0.000 2.328 127 Y HA 0.514 5.068 4.550 0.005 0.000 0.336 127 Y C -0.266 175.696 175.900 0.102 0.000 0.960 127 Y CA -1.352 56.861 58.100 0.189 0.000 1.134 127 Y CB 1.647 40.243 38.460 0.227 0.000 1.166 127 Y HN 0.597 nan 8.280 nan 0.000 0.464 128 C N 8.395 127.417 119.300 -0.463 0.000 2.281 128 C HA 0.312 4.774 4.460 0.004 0.000 0.336 128 C C 1.202 175.864 174.990 -0.546 0.000 1.217 128 C CA -0.479 58.329 59.018 -0.351 0.000 1.730 128 C CB -0.788 26.823 27.740 -0.215 0.000 2.338 128 C HN 1.091 nan 8.230 nan 0.000 0.521 129 K N 2.807 123.063 120.400 -0.240 0.000 2.155 129 K HA -0.115 4.207 4.320 0.004 0.000 0.203 129 K C 1.908 178.459 176.600 -0.081 0.000 1.052 129 K CA 1.122 57.356 56.287 -0.089 0.000 0.948 129 K CB 0.094 32.627 32.500 0.054 0.000 0.728 129 K HN 0.566 nan 8.250 nan 0.000 0.448 130 K N 1.645 121.992 120.400 -0.088 0.000 2.001 130 K HA -0.122 4.200 4.320 0.004 0.000 0.208 130 K C 1.321 177.881 176.600 -0.067 0.000 1.048 130 K CA 1.737 57.989 56.287 -0.058 0.000 0.932 130 K CB -0.010 32.461 32.500 -0.048 0.000 0.715 130 K HN -0.040 nan 8.250 nan 0.000 0.437 131 D N 0.203 120.543 120.400 -0.101 0.000 2.350 131 D HA 0.030 4.673 4.640 0.004 0.000 0.213 131 D C -0.442 175.792 176.300 -0.109 0.000 1.031 131 D CA 0.256 54.202 54.000 -0.089 0.000 0.861 131 D CB 0.290 41.043 40.800 -0.080 0.000 0.926 131 D HN 0.192 nan 8.370 nan 0.000 0.520 132 K N 0.528 120.809 120.400 -0.199 0.000 3.244 132 K HA -0.176 4.147 4.320 0.004 0.000 0.270 132 K C -0.184 176.335 176.600 -0.136 0.000 1.016 132 K CA 0.375 56.549 56.287 -0.188 0.000 0.754 132 K CB -1.680 30.846 32.500 0.044 0.000 1.326 132 K HN 0.425 nan 8.250 nan 0.000 0.465 133 I N -3.226 117.157 120.570 -0.312 0.000 2.894 133 I HA 0.473 4.645 4.170 0.004 0.000 0.302 133 I C -0.088 175.999 176.117 -0.050 0.000 1.188 133 I CA -1.573 59.677 61.300 -0.082 0.000 1.014 133 I CB 1.605 39.554 38.000 -0.085 0.000 1.242 133 I HN -0.139 nan 8.210 nan 0.000 0.430 134 L N 3.707 125.046 121.223 0.193 0.000 2.417 134 L HA 0.460 4.803 4.340 0.004 0.000 0.268 134 L C 0.070 177.096 176.870 0.259 0.000 1.158 134 L CA -0.051 54.998 54.840 0.348 0.000 0.819 134 L CB 0.615 42.993 42.059 0.532 0.000 1.112 134 L HN 0.638 nan 8.230 nan 0.000 0.458 135 K N 3.327 123.932 120.400 0.342 0.000 2.512 135 K HA 0.652 4.975 4.320 0.004 0.000 0.263 135 K C -1.168 175.675 176.600 0.404 0.000 0.966 135 K CA -0.818 55.666 56.287 0.329 0.000 0.851 135 K CB 2.973 35.567 32.500 0.157 0.000 1.395 135 K HN 0.492 nan 8.250 nan 0.000 0.440 136 I N -1.748 119.048 120.570 0.378 0.000 2.693 136 I HA 0.906 5.079 4.170 0.004 0.000 0.303 136 I C -0.818 175.436 176.117 0.228 0.000 1.025 136 I CA -0.772 60.702 61.300 0.291 0.000 1.086 136 I CB 2.139 40.285 38.000 0.243 0.000 1.268 136 I HN 0.668 nan 8.210 nan 0.000 0.440 137 A N 2.774 125.732 122.820 0.231 0.000 2.610 137 A HA 0.844 5.166 4.320 0.004 0.000 0.291 137 A C -0.573 177.147 177.584 0.226 0.000 1.086 137 A CA -0.299 51.858 52.037 0.201 0.000 0.677 137 A CB 1.643 20.754 19.000 0.185 0.000 1.278 137 A HN 0.954 nan 8.150 nan 0.000 0.414 138 T N -2.305 112.362 114.554 0.188 0.000 2.924 138 T HA 0.718 5.070 4.350 0.004 0.000 0.291 138 T C -0.502 174.331 174.700 0.222 0.000 1.045 138 T CA -0.676 61.542 62.100 0.196 0.000 1.015 138 T CB 1.226 70.159 68.868 0.108 0.000 1.103 138 T HN 1.107 nan 8.240 nan 0.000 0.496 139 C N 1.547 121.011 119.300 0.273 0.000 2.626 139 C HA 0.896 5.358 4.460 0.004 0.000 0.310 139 C C 0.767 175.902 174.990 0.242 0.000 1.191 139 C CA -0.911 58.257 59.018 0.250 0.000 1.517 139 C CB 0.846 28.769 27.740 0.306 0.000 2.102 139 C HN 1.252 nan 8.230 nan 0.000 0.479 140 A N 3.536 126.465 122.820 0.181 0.000 2.371 140 A HA 0.593 4.916 4.320 0.004 0.000 0.257 140 A C 0.682 178.431 177.584 0.274 0.000 1.089 140 A CA 0.323 52.457 52.037 0.161 0.000 0.794 140 A CB 0.057 19.116 19.000 0.098 0.000 1.029 140 A HN 1.105 nan 8.150 nan 0.000 0.488 141 N N 0.040 118.909 118.700 0.283 0.000 1.241 141 N HA -0.196 4.546 4.740 0.004 0.000 0.135 141 N C 0.232 176.270 175.510 0.879 0.000 0.723 141 N CA 1.796 55.193 53.050 0.577 0.000 0.950 141 N CB -0.648 38.137 38.487 0.497 0.000 1.215 141 N HN 0.767 nan 8.380 nan 0.000 0.520 142 Q N 1.643 121.812 119.800 0.615 0.000 2.172 142 Q HA 0.215 4.557 4.340 0.004 0.000 0.217 142 Q C -0.981 175.057 176.000 0.062 0.000 0.832 142 Q CA -0.020 55.910 55.803 0.211 0.000 1.010 142 Q CB -0.104 28.480 28.738 -0.258 0.000 1.133 142 Q HN 0.423 nan 8.270 nan 0.000 0.489 143 D N 3.722 124.218 120.400 0.160 0.000 2.520 143 D HA 0.021 4.664 4.640 0.004 0.000 0.243 143 D C -2.076 174.193 176.300 -0.051 0.000 1.160 143 D CA -0.688 53.349 54.000 0.062 0.000 0.877 143 D CB 0.556 41.413 40.800 0.095 0.000 1.150 143 D HN 0.093 nan 8.370 nan 0.000 0.494 144 P HA 0.070 nan 4.420 nan 0.000 0.274 144 P C -0.074 177.059 177.300 -0.278 0.000 1.231 144 P CA -0.797 62.145 63.100 -0.263 0.000 0.790 144 P CB 0.663 32.205 31.700 -0.263 0.000 0.951 145 L N 2.075 122.988 121.223 -0.517 0.000 2.462 145 L HA 0.110 4.453 4.340 0.004 0.000 0.272 145 L C 0.280 176.948 176.870 -0.337 0.000 1.166 145 L CA 0.934 55.460 54.840 -0.523 0.000 0.880 145 L CB -0.611 40.826 42.059 -1.036 0.000 1.142 145 L HN 0.324 nan 8.230 nan 0.000 0.473 146 E N 3.064 123.146 120.200 -0.197 0.000 2.277 146 E HA 0.590 4.943 4.350 0.004 0.000 0.266 146 E C 0.557 177.099 176.600 -0.096 0.000 0.901 146 E CA -0.254 56.066 56.400 -0.134 0.000 0.782 146 E CB 1.608 31.255 29.700 -0.089 0.000 1.228 146 E HN 0.799 nan 8.360 nan 0.000 0.424 147 G N 1.458 110.212 108.800 -0.077 0.000 2.205 147 G HA2 -0.281 3.682 3.960 0.004 0.000 0.261 147 G HA3 -0.281 3.682 3.960 0.004 0.000 0.261 147 G C 0.105 174.973 174.900 -0.054 0.000 0.980 147 G CA 0.932 45.999 45.100 -0.054 0.000 0.632 147 G HN 0.477 nan 8.290 nan 0.000 0.533 148 M N -1.841 117.718 119.600 -0.068 0.000 2.603 148 M HA 0.729 5.212 4.480 0.004 0.000 0.275 148 M C -0.878 175.391 176.300 -0.052 0.000 1.226 148 M CA -1.142 54.133 55.300 -0.041 0.000 0.870 148 M CB 1.953 34.544 32.600 -0.015 0.000 1.716 148 M HN 0.113 nan 8.290 nan 0.000 0.482 149 V N 2.953 122.885 119.914 0.030 0.000 2.488 149 V HA 0.375 4.497 4.120 0.004 0.000 0.277 149 V C -2.013 174.083 176.094 0.002 0.000 1.046 149 V CA -1.065 61.248 62.300 0.022 0.000 0.986 149 V CB 0.582 32.475 31.823 0.117 0.000 0.989 149 V HN 0.660 nan 8.190 nan 0.000 0.475 150 P HA 0.229 nan 4.420 nan 0.000 0.276 150 P C 0.187 177.551 177.300 0.107 0.000 1.230 150 P CA 0.035 63.033 63.100 -0.170 0.000 0.776 150 P CB 1.305 32.637 31.700 -0.612 0.000 0.888 151 L N 1.751 123.147 121.223 0.289 0.000 2.515 151 L HA 0.370 4.713 4.340 0.004 0.000 0.202 151 L C 0.471 177.591 176.870 0.417 0.000 1.056 151 L CA 0.522 55.560 54.840 0.330 0.000 0.847 151 L CB 0.112 42.386 42.059 0.358 0.000 1.131 151 L HN 0.253 nan 8.230 nan 0.000 0.484 152 F N 0.862 120.980 119.950 0.280 0.000 2.588 152 F HA 0.697 5.228 4.527 0.006 0.000 0.318 152 F C -0.268 175.571 175.800 0.066 0.000 1.155 152 F CA -1.002 57.059 58.000 0.101 0.000 0.967 152 F CB 1.588 40.515 39.000 -0.121 0.000 1.236 152 F HN -0.154 nan 8.300 nan 0.000 0.455 153 G N 5.844 114.161 108.800 -0.805 0.000 2.448 153 G HA2 0.668 4.630 3.960 0.004 0.000 0.324 153 G HA3 0.668 4.630 3.960 0.004 0.000 0.324 153 G C -1.609 172.574 174.900 -1.195 0.000 1.203 153 G CA -0.809 43.379 45.100 -1.521 0.000 0.954 153 G HN 0.648 nan 8.290 nan 0.000 0.480 154 I N 1.630 121.575 120.570 -1.041 0.000 2.439 154 I HA 0.175 4.348 4.170 0.004 0.000 0.283 154 I C -1.030 174.552 176.117 -0.892 0.000 1.023 154 I CA -0.785 60.027 61.300 -0.813 0.000 1.100 154 I CB 2.033 39.600 38.000 -0.722 0.000 1.238 154 I HN 0.319 nan 8.210 nan 0.000 0.445 155 D N 6.294 125.885 120.400 -1.347 0.000 2.339 155 D HA 0.168 4.811 4.640 0.004 0.000 0.256 155 D C 0.557 176.428 176.300 -0.715 0.000 1.214 155 D CA -0.099 52.806 54.000 -1.825 0.000 0.877 155 D CB 1.497 40.921 40.800 -2.294 0.000 1.111 155 D HN 0.355 nan 8.370 nan 0.000 0.478 156 V N 1.556 121.139 119.914 -0.551 0.000 3.043 156 V HA 0.377 4.499 4.120 0.004 0.000 0.357 156 V C 0.208 176.248 176.094 -0.090 0.000 1.372 156 V CA -1.082 61.149 62.300 -0.115 0.000 1.214 156 V CB -1.200 30.572 31.823 -0.084 0.000 1.224 156 V HN 0.285 nan 8.190 nan 0.000 0.507 157 W N 1.526 122.482 121.300 -0.575 0.000 2.170 157 W HA 0.301 4.963 4.660 0.004 0.000 0.342 157 W C 1.598 177.696 176.519 -0.703 0.000 1.294 157 W CA 0.174 57.148 57.345 -0.617 0.000 1.246 157 W CB 0.431 29.304 29.460 -0.978 0.000 1.156 157 W HN 0.274 nan 8.180 nan 0.000 0.572 158 E N 0.440 120.374 120.200 -0.443 0.000 2.160 158 E HA -0.276 4.076 4.350 0.004 0.000 0.195 158 E C 1.927 178.099 176.600 -0.713 0.000 0.991 158 E CA 1.543 57.501 56.400 -0.736 0.000 0.810 158 E CB -0.241 29.207 29.700 -0.420 0.000 0.742 158 E HN 0.634 nan 8.360 nan 0.000 0.466 159 H N -0.925 117.926 119.070 -0.365 0.000 2.545 159 H HA 0.167 4.725 4.556 0.004 0.000 0.282 159 H C 1.743 176.726 175.328 -0.576 0.000 1.020 159 H CA 0.695 56.486 56.048 -0.429 0.000 1.243 159 H CB 0.054 29.470 29.762 -0.576 0.000 1.377 159 H HN 0.097 nan 8.280 nan 0.000 0.581 160 A N 0.987 123.447 122.820 -0.599 0.000 2.119 160 A HA -0.067 4.256 4.320 0.004 0.000 0.217 160 A C 1.392 178.732 177.584 -0.406 0.000 1.153 160 A CA 0.998 52.763 52.037 -0.453 0.000 0.692 160 A CB -0.551 18.243 19.000 -0.344 0.000 0.799 160 A HN 0.765 nan 8.150 nan 0.000 0.458 161 Y N -7.642 112.375 120.300 -0.471 0.000 2.617 161 Y HA 0.335 4.887 4.550 0.003 0.000 0.280 161 Y C 1.499 177.380 175.900 -0.032 0.000 1.005 161 Y CA -0.560 57.293 58.100 -0.411 0.000 1.194 161 Y CB -0.294 37.559 38.460 -1.012 0.000 1.405 161 Y HN 0.000 nan 8.280 nan 0.000 0.580 162 Y N 1.926 121.965 120.300 -0.434 0.000 2.165 162 Y HA -0.212 4.341 4.550 0.004 0.000 0.286 162 Y C 2.064 177.969 175.900 0.007 0.000 1.155 162 Y CA 2.340 60.336 58.100 -0.173 0.000 1.164 162 Y CB -0.203 38.095 38.460 -0.270 0.000 0.978 162 Y HN 0.225 nan 8.280 nan 0.000 0.513 163 L N -0.262 121.039 121.223 0.130 0.000 2.127 163 L HA -0.278 4.064 4.340 0.004 0.000 0.211 163 L C 2.468 179.356 176.870 0.029 0.000 1.089 163 L CA 2.038 56.937 54.840 0.098 0.000 0.757 163 L CB -0.400 41.717 42.059 0.097 0.000 0.899 163 L HN 0.368 nan 8.230 nan 0.000 0.434 164 Q N -1.430 118.395 119.800 0.041 0.000 2.387 164 Q HA -0.084 4.258 4.340 0.004 0.000 0.212 164 Q C 1.762 177.641 176.000 -0.202 0.000 0.925 164 Q CA 0.627 56.384 55.803 -0.076 0.000 0.901 164 Q CB 0.092 28.786 28.738 -0.075 0.000 1.020 164 Q HN 0.438 nan 8.270 nan 0.000 0.545 165 Y N 0.415 120.702 120.300 -0.021 0.000 2.478 165 Y HA 0.204 4.757 4.550 0.005 0.000 0.261 165 Y C 0.603 176.408 175.900 -0.158 0.000 1.127 165 Y CA 0.025 58.110 58.100 -0.025 0.000 1.288 165 Y CB 0.570 39.068 38.460 0.064 0.000 1.084 165 Y HN 0.002 nan 8.280 nan 0.000 0.530 166 K N 0.200 120.426 120.400 -0.290 0.000 1.867 166 K HA -0.338 3.984 4.320 0.004 0.000 0.140 166 K C 0.994 177.200 176.600 -0.657 0.000 1.408 166 K CA 1.860 57.567 56.287 -0.968 0.000 0.461 166 K CB -1.483 30.720 32.500 -0.494 0.000 0.594 166 K HN 0.418 nan 8.250 nan 0.000 0.888 167 N N 1.057 119.601 118.700 -0.260 0.000 2.520 167 N HA -0.076 4.666 4.740 0.004 0.000 0.185 167 N C 0.334 175.900 175.510 0.094 0.000 1.068 167 N CA 1.323 54.433 53.050 0.099 0.000 0.911 167 N CB -0.106 38.448 38.487 0.112 0.000 0.961 167 N HN 0.193 nan 8.380 nan 0.000 0.446 168 V N 2.175 122.119 119.914 0.050 0.000 1.984 168 V HA 0.116 4.238 4.120 0.004 0.000 0.272 168 V C 1.988 178.026 176.094 -0.093 0.000 1.706 168 V CA -0.267 62.052 62.300 0.032 0.000 1.644 168 V CB -0.821 31.052 31.823 0.082 0.000 1.509 168 V HN 0.267 nan 8.190 nan 0.000 0.511 169 R N 2.749 123.088 120.500 -0.267 0.000 2.119 169 R HA -0.190 4.152 4.340 0.004 0.000 0.246 169 R C -0.566 175.476 176.300 -0.429 0.000 1.146 169 R CA 2.182 57.876 56.100 -0.677 0.000 0.962 169 R CB -0.890 29.090 30.300 -0.533 0.000 0.863 169 R HN 0.471 nan 8.270 nan 0.000 0.442 170 P HA -0.102 nan 4.420 nan 0.000 0.216 170 P C 0.316 177.476 177.300 -0.232 0.000 1.150 170 P CA 1.396 64.328 63.100 -0.280 0.000 0.837 170 P CB -0.056 31.581 31.700 -0.105 0.000 0.786 171 D N -1.925 118.444 120.400 -0.050 0.000 2.144 171 D HA -0.185 4.458 4.640 0.004 0.000 0.200 171 D C 1.851 178.110 176.300 -0.068 0.000 0.978 171 D CA 1.081 55.143 54.000 0.104 0.000 0.833 171 D CB -1.020 39.952 40.800 0.286 0.000 0.961 171 D HN 0.274 nan 8.370 nan 0.000 0.470 172 Y N 1.223 121.112 120.300 -0.686 0.000 2.163 172 Y HA -0.213 4.339 4.550 0.003 0.000 0.288 172 Y C 2.097 177.694 175.900 -0.505 0.000 1.136 172 Y CA 1.202 58.643 58.100 -1.098 0.000 1.147 172 Y CB -0.274 37.290 38.460 -1.494 0.000 0.987 172 Y HN -0.201 nan 8.280 nan 0.000 0.509 173 V N 0.821 120.304 119.914 -0.719 0.000 2.332 173 V HA -0.360 3.763 4.120 0.004 0.000 0.248 173 V C 2.059 177.971 176.094 -0.304 0.000 1.055 173 V CA 2.569 64.474 62.300 -0.657 0.000 1.038 173 V CB -0.967 30.555 31.823 -0.502 0.000 0.651 173 V HN 0.564 nan 8.190 nan 0.000 0.450 174 H N -0.161 118.870 119.070 -0.064 0.000 2.389 174 H HA 0.001 4.560 4.556 0.005 0.000 0.299 174 H C 2.241 177.658 175.328 0.148 0.000 1.081 174 H CA 1.191 57.313 56.048 0.123 0.000 1.345 174 H CB -0.101 29.703 29.762 0.070 0.000 1.393 174 H HN 0.469 nan 8.280 nan 0.000 0.520 175 A N 0.635 123.527 122.820 0.121 0.000 2.016 175 A HA -0.046 4.277 4.320 0.004 0.000 0.217 175 A C 2.210 179.814 177.584 0.033 0.000 1.162 175 A CA 0.534 52.642 52.037 0.118 0.000 0.662 175 A CB -0.465 18.646 19.000 0.185 0.000 0.812 175 A HN 0.453 nan 8.150 nan 0.000 0.450 176 I N -1.561 118.898 120.570 -0.185 0.000 2.454 176 I HA -0.257 3.916 4.170 0.004 0.000 0.254 176 I C 1.889 177.904 176.117 -0.170 0.000 1.156 176 I CA 1.050 62.193 61.300 -0.261 0.000 1.433 176 I CB -0.080 37.593 38.000 -0.545 0.000 1.082 176 I HN 0.610 nan 8.210 nan 0.000 0.432 177 W N 1.144 122.446 121.300 0.004 0.000 2.421 177 W HA -0.167 4.495 4.660 0.003 0.000 0.270 177 W C 2.317 178.839 176.519 0.004 0.000 1.233 177 W CA 0.732 58.081 57.345 0.007 0.000 1.226 177 W CB -0.223 29.269 29.460 0.053 0.000 1.121 177 W HN -0.030 nan 8.180 nan 0.000 0.579 178 K N 0.285 120.800 120.400 0.192 0.000 2.283 178 K HA -0.079 4.244 4.320 0.004 0.000 0.202 178 K C 1.446 178.081 176.600 0.058 0.000 1.048 178 K CA 1.281 57.645 56.287 0.128 0.000 0.948 178 K CB -0.309 32.253 32.500 0.103 0.000 0.742 178 K HN 0.370 nan 8.250 nan 0.000 0.458 179 I N -3.341 117.225 120.570 -0.007 0.000 4.009 179 I HA 0.313 4.485 4.170 0.004 0.000 0.331 179 I C 0.097 176.115 176.117 -0.164 0.000 1.462 179 I CA -0.729 60.525 61.300 -0.078 0.000 1.117 179 I CB 0.490 38.432 38.000 -0.097 0.000 1.091 179 I HN -0.252 nan 8.210 nan 0.000 0.410 180 A N 2.490 125.158 122.820 -0.254 0.000 2.548 180 A HA 0.059 4.381 4.320 0.004 0.000 0.247 180 A C 0.216 177.453 177.584 -0.578 0.000 1.067 180 A CA 0.171 51.814 52.037 -0.657 0.000 0.757 180 A CB -0.188 18.070 19.000 -1.236 0.000 0.996 180 A HN 0.524 nan 8.150 nan 0.000 0.504 181 N N 2.814 121.236 118.700 -0.463 0.000 2.868 181 N HA 0.100 4.842 4.740 0.004 0.000 0.252 181 N C 0.445 175.817 175.510 -0.231 0.000 1.130 181 N CA -0.492 52.421 53.050 -0.228 0.000 1.026 181 N CB -0.325 38.114 38.487 -0.079 0.000 1.335 181 N HN 0.724 nan 8.380 nan 0.000 0.516 182 W N 2.080 123.338 121.300 -0.071 0.000 2.364 182 W HA -0.103 4.559 4.660 0.004 0.000 0.281 182 W C 2.205 178.720 176.519 -0.006 0.000 1.219 182 W CA 0.369 57.681 57.345 -0.055 0.000 1.220 182 W CB 0.203 29.629 29.460 -0.057 0.000 1.127 182 W HN 0.457 nan 8.180 nan 0.000 0.556 183 K N 0.849 121.371 120.400 0.204 0.000 2.032 183 K HA -0.268 4.055 4.320 0.004 0.000 0.209 183 K C 2.006 178.682 176.600 0.126 0.000 1.048 183 K CA 1.753 58.126 56.287 0.144 0.000 0.927 183 K CB -0.658 31.904 32.500 0.102 0.000 0.712 183 K HN 0.123 nan 8.250 nan 0.000 0.441 184 N N 0.886 119.642 118.700 0.094 0.000 2.142 184 N HA -0.140 4.602 4.740 0.004 0.000 0.186 184 N C 1.936 177.515 175.510 0.115 0.000 1.023 184 N CA 1.252 54.358 53.050 0.092 0.000 0.852 184 N CB -0.043 38.491 38.487 0.079 0.000 0.998 184 N HN 0.223 nan 8.380 nan 0.000 0.424 185 I N 0.800 121.428 120.570 0.096 0.000 2.226 185 I HA -0.213 3.960 4.170 0.004 0.000 0.245 185 I C 2.283 178.546 176.117 0.244 0.000 1.100 185 I CA 0.861 62.244 61.300 0.139 0.000 1.374 185 I CB -0.296 37.688 38.000 -0.026 0.000 1.057 185 I HN 0.079 nan 8.210 nan 0.000 0.413 186 S N 0.173 116.033 115.700 0.267 0.000 2.399 186 S HA -0.177 4.295 4.470 0.004 0.000 0.231 186 S C 1.858 176.604 174.600 0.244 0.000 1.022 186 S CA 1.185 59.547 58.200 0.271 0.000 0.983 186 S CB -0.267 63.064 63.200 0.219 0.000 0.803 186 S HN 0.465 nan 8.310 nan 0.000 0.480 187 E N 0.973 121.278 120.200 0.174 0.000 2.072 187 E HA -0.065 4.288 4.350 0.004 0.000 0.191 187 E C 2.375 179.041 176.600 0.110 0.000 0.985 187 E CA 0.719 57.192 56.400 0.121 0.000 0.801 187 E CB -0.048 29.709 29.700 0.095 0.000 0.750 187 E HN 0.383 nan 8.360 nan 0.000 0.452 188 R N -0.151 120.432 120.500 0.140 0.000 2.092 188 R HA -0.128 4.215 4.340 0.004 0.000 0.231 188 R C 2.231 178.613 176.300 0.136 0.000 1.119 188 R CA 1.129 57.304 56.100 0.126 0.000 0.970 188 R CB -0.349 30.041 30.300 0.150 0.000 0.864 188 R HN 0.160 nan 8.270 nan 0.000 0.440 189 F N 1.669 121.636 119.950 0.028 0.000 2.069 189 F HA -0.198 4.331 4.527 0.003 0.000 0.298 189 F C 2.317 178.038 175.800 -0.130 0.000 1.113 189 F CA 1.419 59.389 58.000 -0.050 0.000 1.214 189 F CB -0.676 38.330 39.000 0.011 0.000 0.978 189 F HN -0.009 nan 8.300 nan 0.000 0.474 190 A N 0.705 123.461 122.820 -0.106 0.000 1.892 190 A HA -0.283 4.040 4.320 0.004 0.000 0.218 190 A C 2.043 179.498 177.584 -0.215 0.000 1.188 190 A CA 2.201 54.115 52.037 -0.206 0.000 0.631 190 A CB -1.116 17.867 19.000 -0.029 0.000 0.822 190 A HN 0.564 nan 8.150 nan 0.000 0.447 191 N N 0.321 118.954 118.700 -0.112 0.000 2.244 191 N HA -0.045 4.698 4.740 0.004 0.000 0.183 191 N C 1.722 177.164 175.510 -0.113 0.000 1.016 191 N CA 1.465 54.465 53.050 -0.084 0.000 0.866 191 N CB -0.607 37.864 38.487 -0.027 0.000 0.980 191 N HN 0.503 nan 8.380 nan 0.000 0.430 192 A N 1.053 123.776 122.820 -0.161 0.000 1.968 192 A HA -0.026 4.297 4.320 0.004 0.000 0.217 192 A C 2.248 179.693 177.584 -0.232 0.000 1.169 192 A CA 0.850 52.807 52.037 -0.135 0.000 0.638 192 A CB -0.234 18.718 19.000 -0.079 0.000 0.812 192 A HN 0.169 nan 8.150 nan 0.000 0.446 193 R N -0.397 119.808 120.500 -0.491 0.000 2.090 193 R HA -0.001 4.342 4.340 0.004 0.000 0.228 193 R C 1.059 177.252 176.300 -0.179 0.000 1.110 193 R CA 0.581 56.418 56.100 -0.439 0.000 0.973 193 R CB -0.173 29.745 30.300 -0.637 0.000 0.869 193 R HN 0.652 nan 8.270 nan 0.000 0.440 194 Q N 0.000 119.708 119.800 -0.154 0.000 2.315 194 Q HA 0.000 4.343 4.340 0.004 0.000 0.214 194 Q CA 0.000 55.753 55.803 -0.083 0.000 1.022 194 Q CB 0.000 28.696 28.738 -0.070 0.000 1.108 194 Q HN 0.000 nan 8.270 nan 0.000 0.481