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 3dc6_1_A DATA FIRST_RESID 1 DATA SEQUENCE KHSLPDLPYD YADLEPVISH EIMQLHHQKH HATYVNNLNQ IEEKLHEAVS DATA SEQUENCE KGNVKEAIAL QPALKFNGGG HINHSIFWTN LAKDGGEPSA ELLTAIKSDF DATA SEQUENCE GSLDNLQKQL SASTVAVQGS GWGWLGYCPK GKILKVATCA NQDPLEATTG DATA SEQUENCE LVPLFGIDVW EHAYYLQYKN VRPDYVNAIW KIANWKNVSE RFAKAQQ 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 0.000 176.481 176.600 -0.198 0.000 0.988 1 K CA 0.000 56.169 56.287 -0.196 0.000 0.838 1 K CB 0.000 32.446 32.500 -0.090 0.000 1.064 2 H N 0.987 120.046 119.070 -0.018 0.000 2.897 2 H HA 0.272 4.832 4.556 0.007 0.000 0.347 2 H C 0.030 175.298 175.328 -0.100 0.000 1.068 2 H CA 0.812 56.829 56.048 -0.051 0.000 1.426 2 H CB 0.769 30.443 29.762 -0.147 0.000 1.410 2 H HN 0.631 nan 8.280 nan 0.000 0.597 3 S N 2.217 117.946 115.700 0.048 0.000 2.595 3 S HA 0.346 4.820 4.470 0.006 0.000 0.281 3 S C -0.658 173.940 174.600 -0.003 0.000 1.117 3 S CA -1.168 57.028 58.200 -0.005 0.000 0.873 3 S CB 2.122 65.334 63.200 0.020 0.000 1.108 3 S HN 0.381 nan 8.310 nan 0.000 0.477 4 L N 3.393 124.563 121.223 -0.088 0.000 2.433 4 L HA 0.452 4.796 4.340 0.006 0.000 0.275 4 L C -2.148 174.727 176.870 0.009 0.000 1.128 4 L CA -1.191 53.550 54.840 -0.165 0.000 0.875 4 L CB -0.075 41.810 42.059 -0.290 0.000 1.171 4 L HN 0.568 nan 8.230 nan 0.000 0.463 5 P HA 0.149 nan 4.420 nan 0.000 0.275 5 P C -1.063 176.344 177.300 0.178 0.000 1.228 5 P CA -0.403 62.804 63.100 0.179 0.000 0.786 5 P CB 0.633 32.496 31.700 0.272 0.000 0.927 6 D N 1.166 121.596 120.400 0.049 0.000 2.372 6 D HA 0.159 4.803 4.640 0.006 0.000 0.243 6 D C 0.675 176.807 176.300 -0.280 0.000 1.121 6 D CA -0.004 53.943 54.000 -0.089 0.000 0.898 6 D CB 0.493 41.227 40.800 -0.110 0.000 1.202 6 D HN 0.244 nan 8.370 nan 0.000 0.428 7 L N 2.644 123.479 121.223 -0.646 0.000 2.452 7 L HA 0.121 4.465 4.340 0.006 0.000 0.267 7 L C -1.116 175.323 176.870 -0.719 0.000 1.188 7 L CA -1.313 53.009 54.840 -0.864 0.000 0.821 7 L CB 0.149 41.476 42.059 -1.221 0.000 1.102 7 L HN 0.273 nan 8.230 nan 0.000 0.470 8 P HA 0.032 nan 4.420 nan 0.000 0.245 8 P C -1.187 175.849 177.300 -0.441 0.000 1.212 8 P CA 0.728 63.514 63.100 -0.524 0.000 0.774 8 P CB 0.015 31.531 31.700 -0.307 0.000 0.999 9 Y N -3.896 116.294 120.300 -0.184 0.000 2.655 9 Y HA 0.583 5.136 4.550 0.005 0.000 0.336 9 Y C -0.355 175.384 175.900 -0.268 0.000 1.154 9 Y CA -1.861 56.139 58.100 -0.166 0.000 1.055 9 Y CB 0.095 38.488 38.460 -0.111 0.000 1.295 9 Y HN -0.394 nan 8.280 nan 0.000 0.465 10 D N 0.128 120.552 120.400 0.039 0.000 2.357 10 D HA 0.037 4.680 4.640 0.006 0.000 0.242 10 D C 0.384 176.682 176.300 -0.003 0.000 1.153 10 D CA 0.126 54.087 54.000 -0.064 0.000 0.918 10 D CB 0.580 41.399 40.800 0.031 0.000 1.181 10 D HN 0.669 nan 8.370 nan 0.000 0.435 11 Y N 0.563 120.895 120.300 0.052 0.000 2.333 11 Y HA -0.089 4.464 4.550 0.005 0.000 0.290 11 Y C 2.165 178.093 175.900 0.046 0.000 1.144 11 Y CA 1.148 59.225 58.100 -0.040 0.000 1.228 11 Y CB -0.237 38.025 38.460 -0.330 0.000 0.985 11 Y HN 0.442 nan 8.280 nan 0.000 0.542 12 A N -0.975 122.036 122.820 0.320 0.000 2.275 12 A HA 0.048 4.371 4.320 0.006 0.000 0.212 12 A C 1.263 178.917 177.584 0.117 0.000 1.201 12 A CA 0.448 52.639 52.037 0.256 0.000 0.843 12 A CB -0.273 18.888 19.000 0.269 0.000 0.873 12 A HN 0.185 nan 8.150 nan 0.000 0.492 13 D N 0.022 120.461 120.400 0.065 0.000 2.348 13 D HA -0.015 4.628 4.640 0.006 0.000 0.216 13 D C 1.329 177.574 176.300 -0.091 0.000 0.970 13 D CA 0.817 54.811 54.000 -0.011 0.000 0.889 13 D CB 0.087 40.883 40.800 -0.007 0.000 0.912 13 D HN 0.495 nan 8.370 nan 0.000 0.524 14 L N 0.368 121.528 121.223 -0.104 0.000 2.640 14 L HA 0.188 4.532 4.340 0.006 0.000 0.230 14 L C 0.532 177.406 176.870 0.006 0.000 1.123 14 L CA -0.075 54.702 54.840 -0.106 0.000 0.900 14 L CB 0.138 42.097 42.059 -0.167 0.000 1.146 14 L HN -0.181 nan 8.230 nan 0.000 0.484 15 E N 2.280 122.504 120.200 0.039 0.000 2.398 15 E HA 0.022 4.375 4.350 0.006 0.000 0.263 15 E C -1.439 175.187 176.600 0.043 0.000 1.046 15 E CA -1.126 55.310 56.400 0.061 0.000 0.908 15 E CB 0.632 30.373 29.700 0.069 0.000 0.963 15 E HN 0.023 nan 8.360 nan 0.000 0.431 16 P HA 0.066 nan 4.420 nan 0.000 0.258 16 P C 0.654 178.009 177.300 0.093 0.000 1.416 16 P CA 0.164 63.296 63.100 0.055 0.000 0.927 16 P CB 0.373 32.092 31.700 0.032 0.000 1.444 17 V N 0.005 119.994 119.914 0.126 0.000 2.407 17 V HA 0.014 4.137 4.120 0.006 0.000 0.245 17 V C 1.379 177.676 176.094 0.338 0.000 1.041 17 V CA 1.290 63.723 62.300 0.222 0.000 1.040 17 V CB -0.281 31.630 31.823 0.146 0.000 0.671 17 V HN 0.054 nan 8.190 nan 0.000 0.455 18 I N 0.138 120.854 120.570 0.243 0.000 2.534 18 I HA 0.328 4.501 4.170 0.006 0.000 0.288 18 I C 0.055 176.291 176.117 0.198 0.000 1.077 18 I CA -0.388 61.085 61.300 0.289 0.000 1.051 18 I CB 2.147 40.334 38.000 0.311 0.000 1.234 18 I HN 0.127 nan 8.210 nan 0.000 0.425 19 S N 4.070 119.882 115.700 0.187 0.000 2.593 19 S HA 0.084 4.558 4.470 0.006 0.000 0.269 19 S C 1.267 175.978 174.600 0.186 0.000 1.334 19 S CA -0.183 58.112 58.200 0.158 0.000 1.015 19 S CB 0.837 64.111 63.200 0.124 0.000 0.912 19 S HN 0.791 nan 8.310 nan 0.000 0.541 20 H N 1.190 120.321 119.070 0.102 0.000 2.321 20 H HA -0.192 4.367 4.556 0.006 0.000 0.295 20 H C 1.869 177.242 175.328 0.076 0.000 1.102 20 H CA 2.643 58.758 56.048 0.111 0.000 1.266 20 H CB -0.368 29.444 29.762 0.084 0.000 1.363 20 H HN 0.965 nan 8.280 nan 0.000 0.492 21 E N 0.126 120.448 120.200 0.204 0.000 2.077 21 E HA -0.127 4.226 4.350 0.006 0.000 0.193 21 E C 2.691 179.324 176.600 0.054 0.000 0.989 21 E CA 1.204 57.672 56.400 0.113 0.000 0.800 21 E CB -0.044 29.730 29.700 0.122 0.000 0.746 21 E HN 0.536 nan 8.360 nan 0.000 0.452 22 I N 0.533 121.166 120.570 0.106 0.000 2.127 22 I HA -0.316 3.858 4.170 0.006 0.000 0.241 22 I C 2.510 178.750 176.117 0.205 0.000 1.075 22 I CA 0.893 62.280 61.300 0.145 0.000 1.334 22 I CB -0.265 37.839 38.000 0.174 0.000 1.040 22 I HN 0.274 nan 8.210 nan 0.000 0.405 23 M N -0.125 119.588 119.600 0.189 0.000 2.108 23 M HA -0.267 4.216 4.480 0.006 0.000 0.261 23 M C 2.296 178.659 176.300 0.104 0.000 1.066 23 M CA 1.759 57.204 55.300 0.242 0.000 1.107 23 M CB -1.340 31.414 32.600 0.257 0.000 1.356 23 M HN 0.352 nan 8.290 nan 0.000 0.406 24 Q N 0.321 119.968 119.800 -0.254 0.000 2.046 24 Q HA -0.129 4.214 4.340 0.006 0.000 0.200 24 Q C 2.177 178.051 176.000 -0.211 0.000 0.975 24 Q CA 1.263 56.671 55.803 -0.658 0.000 0.836 24 Q CB 0.007 28.278 28.738 -0.778 0.000 0.896 24 Q HN 0.470 nan 8.270 nan 0.000 0.428 25 L N -0.681 120.520 121.223 -0.037 0.000 2.017 25 L HA -0.215 4.129 4.340 0.006 0.000 0.208 25 L C 2.542 179.577 176.870 0.276 0.000 1.073 25 L CA 1.573 56.462 54.840 0.082 0.000 0.745 25 L CB -0.614 41.519 42.059 0.124 0.000 0.894 25 L HN 0.436 nan 8.230 nan 0.000 0.432 26 H N -1.601 117.607 119.070 0.229 0.000 2.387 26 H HA -0.222 4.337 4.556 0.005 0.000 0.299 26 H C 2.364 177.965 175.328 0.456 0.000 1.090 26 H CA 1.615 57.874 56.048 0.352 0.000 1.332 26 H CB 0.278 30.350 29.762 0.516 0.000 1.386 26 H HN 0.384 nan 8.280 nan 0.000 0.516 27 H N 0.207 119.417 119.070 0.234 0.000 2.306 27 H HA -0.039 4.521 4.556 0.006 0.000 0.307 27 H C 1.954 177.327 175.328 0.074 0.000 1.061 27 H CA 1.095 57.185 56.048 0.070 0.000 1.359 27 H CB 0.372 30.025 29.762 -0.182 0.000 1.407 27 H HN 0.462 nan 8.280 nan 0.000 0.517 28 Q N -0.195 119.557 119.800 -0.079 0.000 2.230 28 Q HA -0.055 4.289 4.340 0.006 0.000 0.202 28 Q C 1.920 177.824 176.000 -0.161 0.000 0.963 28 Q CA 0.721 56.414 55.803 -0.183 0.000 0.866 28 Q CB 0.506 29.166 28.738 -0.130 0.000 0.931 28 Q HN 0.272 nan 8.270 nan 0.000 0.452 29 K N -0.669 119.658 120.400 -0.122 0.000 2.266 29 K HA 0.094 4.417 4.320 0.006 0.000 0.209 29 K C 1.903 178.317 176.600 -0.310 0.000 1.065 29 K CA 0.725 56.880 56.287 -0.220 0.000 0.946 29 K CB -0.252 32.081 32.500 -0.277 0.000 1.069 29 K HN 0.251 nan 8.250 nan 0.000 0.472 30 H N 0.120 119.067 119.070 -0.206 0.000 2.284 30 H HA -0.062 4.497 4.556 0.005 0.000 0.304 30 H C 2.194 177.271 175.328 -0.419 0.000 1.069 30 H CA 1.614 57.414 56.048 -0.413 0.000 1.327 30 H CB -0.195 29.293 29.762 -0.456 0.000 1.387 30 H HN 0.410 nan 8.280 nan 0.000 0.498 31 H N 0.517 119.513 119.070 -0.123 0.000 2.353 31 H HA -0.080 4.480 4.556 0.007 0.000 0.300 31 H C 2.303 177.602 175.328 -0.048 0.000 1.090 31 H CA 0.866 56.901 56.048 -0.020 0.000 1.327 31 H CB 0.242 30.168 29.762 0.273 0.000 1.383 31 H HN 0.330 nan 8.280 nan 0.000 0.508 32 A N -0.030 122.740 122.820 -0.084 0.000 1.917 32 A HA -0.208 4.115 4.320 0.006 0.000 0.219 32 A C 2.465 179.966 177.584 -0.138 0.000 1.182 32 A CA 2.189 54.122 52.037 -0.174 0.000 0.633 32 A CB -1.077 17.800 19.000 -0.205 0.000 0.819 32 A HN 0.521 nan 8.150 nan 0.000 0.448 33 T N -1.140 113.291 114.554 -0.205 0.000 2.708 33 T HA -0.141 4.213 4.350 0.006 0.000 0.266 33 T C 1.743 176.358 174.700 -0.141 0.000 1.037 33 T CA 1.762 63.727 62.100 -0.224 0.000 1.146 33 T CB -0.458 68.202 68.868 -0.347 0.000 0.865 33 T HN 0.538 nan 8.240 nan 0.000 0.435 34 Y N 1.194 121.467 120.300 -0.044 0.000 2.128 34 Y HA -0.117 4.437 4.550 0.007 0.000 0.284 34 Y C 2.608 178.488 175.900 -0.033 0.000 1.154 34 Y CA -0.004 58.071 58.100 -0.042 0.000 1.149 34 Y CB -1.326 37.102 38.460 -0.052 0.000 0.976 34 Y HN 0.012 nan 8.280 nan 0.000 0.505 35 V N 0.599 120.572 119.914 0.099 0.000 2.295 35 V HA -0.312 3.811 4.120 0.006 0.000 0.246 35 V C 2.051 178.112 176.094 -0.055 0.000 1.049 35 V CA 2.098 64.338 62.300 -0.101 0.000 1.024 35 V CB -0.638 31.059 31.823 -0.209 0.000 0.648 35 V HN 0.438 nan 8.190 nan 0.000 0.447 36 N N 0.727 119.403 118.700 -0.040 0.000 2.084 36 N HA -0.149 4.594 4.740 0.006 0.000 0.190 36 N C 1.663 177.179 175.510 0.011 0.000 1.030 36 N CA 1.878 54.913 53.050 -0.025 0.000 0.849 36 N CB -0.688 37.774 38.487 -0.042 0.000 1.012 36 N HN 0.634 nan 8.380 nan 0.000 0.423 37 N N 0.480 119.200 118.700 0.034 0.000 2.142 37 N HA -0.100 4.643 4.740 0.006 0.000 0.186 37 N C 1.717 177.275 175.510 0.080 0.000 1.023 37 N CA 0.374 53.467 53.050 0.071 0.000 0.852 37 N CB -0.120 38.439 38.487 0.120 0.000 0.998 37 N HN 0.041 nan 8.380 nan 0.000 0.424 38 L N 1.987 123.252 121.223 0.071 0.000 2.013 38 L HA -0.195 4.149 4.340 0.006 0.000 0.212 38 L C 1.560 178.482 176.870 0.087 0.000 1.073 38 L CA 1.761 56.633 54.840 0.052 0.000 0.753 38 L CB -0.756 41.284 42.059 -0.031 0.000 0.890 38 L HN 0.162 nan 8.230 nan 0.000 0.432 39 N N -0.411 118.343 118.700 0.089 0.000 2.120 39 N HA -0.204 4.540 4.740 0.006 0.000 0.188 39 N C 1.830 177.388 175.510 0.081 0.000 1.024 39 N CA 1.683 54.798 53.050 0.108 0.000 0.852 39 N CB -0.267 38.257 38.487 0.062 0.000 1.003 39 N HN 0.601 nan 8.380 nan 0.000 0.424 40 Q N 0.311 120.148 119.800 0.062 0.000 2.050 40 Q HA -0.031 4.312 4.340 0.006 0.000 0.202 40 Q C 2.172 178.212 176.000 0.066 0.000 0.980 40 Q CA 1.039 56.876 55.803 0.055 0.000 0.840 40 Q CB -0.092 28.674 28.738 0.046 0.000 0.898 40 Q HN 0.381 nan 8.270 nan 0.000 0.424 41 I N 0.554 121.170 120.570 0.077 0.000 2.202 41 I HA -0.255 3.919 4.170 0.006 0.000 0.242 41 I C 2.471 178.640 176.117 0.085 0.000 1.091 41 I CA 1.133 62.481 61.300 0.080 0.000 1.368 41 I CB -0.231 37.822 38.000 0.089 0.000 1.058 41 I HN 0.254 nan 8.210 nan 0.000 0.410 42 E N 1.065 121.324 120.200 0.098 0.000 2.085 42 E HA -0.268 4.085 4.350 0.006 0.000 0.194 42 E C 2.035 178.708 176.600 0.122 0.000 0.994 42 E CA 1.416 57.882 56.400 0.111 0.000 0.801 42 E CB 0.050 29.842 29.700 0.155 0.000 0.743 42 E HN 0.483 nan 8.360 nan 0.000 0.453 43 E N 0.251 120.518 120.200 0.112 0.000 2.077 43 E HA -0.204 4.150 4.350 0.006 0.000 0.193 43 E C 2.135 178.795 176.600 0.100 0.000 0.989 43 E CA 1.149 57.617 56.400 0.112 0.000 0.800 43 E CB 0.014 29.757 29.700 0.071 0.000 0.746 43 E HN 0.195 nan 8.360 nan 0.000 0.452 44 K N 0.387 120.834 120.400 0.079 0.000 2.097 44 K HA -0.142 4.181 4.320 0.006 0.000 0.205 44 K C 2.170 178.816 176.600 0.076 0.000 1.050 44 K CA 0.654 56.979 56.287 0.063 0.000 0.938 44 K CB -0.106 32.427 32.500 0.054 0.000 0.718 44 K HN 0.018 nan 8.250 nan 0.000 0.442 45 L N 0.656 121.934 121.223 0.091 0.000 2.056 45 L HA -0.159 4.185 4.340 0.006 0.000 0.207 45 L C 2.192 179.143 176.870 0.135 0.000 1.078 45 L CA 1.786 56.680 54.840 0.091 0.000 0.749 45 L CB -0.561 41.544 42.059 0.076 0.000 0.901 45 L HN 0.259 nan 8.230 nan 0.000 0.433 46 H N -0.965 118.123 119.070 0.030 0.000 2.319 46 H HA -0.239 4.321 4.556 0.006 0.000 0.299 46 H C 2.214 177.553 175.328 0.018 0.000 1.092 46 H CA 1.684 57.747 56.048 0.024 0.000 1.302 46 H CB 0.256 30.032 29.762 0.023 0.000 1.373 46 H HN 0.540 nan 8.280 nan 0.000 0.497 47 E N 0.071 120.325 120.200 0.090 0.000 2.051 47 E HA -0.188 4.166 4.350 0.006 0.000 0.192 47 E C 2.343 178.961 176.600 0.030 0.000 0.991 47 E CA 0.899 57.299 56.400 -0.000 0.000 0.799 47 E CB -0.147 29.549 29.700 -0.007 0.000 0.748 47 E HN 0.552 nan 8.360 nan 0.000 0.449 48 A N 0.483 123.333 122.820 0.050 0.000 1.858 48 A HA -0.156 4.167 4.320 0.006 0.000 0.216 48 A C 2.419 180.032 177.584 0.048 0.000 1.190 48 A CA 1.681 53.743 52.037 0.042 0.000 0.617 48 A CB -0.772 18.254 19.000 0.043 0.000 0.827 48 A HN 0.235 nan 8.150 nan 0.000 0.443 49 V N -0.436 119.520 119.914 0.070 0.000 2.427 49 V HA -0.195 3.928 4.120 0.006 0.000 0.248 49 V C 2.748 178.883 176.094 0.069 0.000 1.051 49 V CA 2.165 64.506 62.300 0.067 0.000 1.048 49 V CB -0.821 31.046 31.823 0.074 0.000 0.666 49 V HN 0.646 nan 8.190 nan 0.000 0.456 50 S N -0.224 115.528 115.700 0.087 0.000 2.370 50 S HA -0.237 4.237 4.470 0.006 0.000 0.226 50 S C 1.819 176.436 174.600 0.028 0.000 1.033 50 S CA 1.778 60.013 58.200 0.059 0.000 1.011 50 S CB -0.185 63.023 63.200 0.013 0.000 0.852 50 S HN 0.668 nan 8.310 nan 0.000 0.457 51 K N -0.111 120.302 120.400 0.021 0.000 2.417 51 K HA 0.270 4.593 4.320 0.006 0.000 0.196 51 K C 0.986 177.595 176.600 0.016 0.000 1.023 51 K CA 0.435 56.730 56.287 0.013 0.000 1.122 51 K CB 0.148 32.652 32.500 0.006 0.000 0.850 51 K HN 0.423 nan 8.250 nan 0.000 0.521 52 G N 2.326 111.139 108.800 0.022 0.000 2.225 52 G HA2 -0.238 3.726 3.960 0.006 0.000 0.267 52 G HA3 -0.238 3.726 3.960 0.006 0.000 0.267 52 G C -0.588 174.323 174.900 0.018 0.000 1.024 52 G CA -0.170 44.942 45.100 0.020 0.000 0.784 52 G HN 0.294 nan 8.290 nan 0.000 0.507 53 N N 0.516 119.228 118.700 0.020 0.000 2.739 53 N HA 0.293 5.037 4.740 0.006 0.000 0.266 53 N C 1.648 177.171 175.510 0.020 0.000 1.168 53 N CA 0.152 53.213 53.050 0.018 0.000 1.055 53 N CB 1.305 39.803 38.487 0.018 0.000 1.393 53 N HN 0.126 nan 8.380 nan 0.000 0.514 54 V N 1.717 121.642 119.914 0.018 0.000 2.343 54 V HA -0.250 3.874 4.120 0.006 0.000 0.247 54 V C 2.453 178.557 176.094 0.018 0.000 1.051 54 V CA 1.522 63.832 62.300 0.018 0.000 1.036 54 V CB -0.291 31.541 31.823 0.015 0.000 0.654 54 V HN 0.580 nan 8.190 nan 0.000 0.451 55 K N 0.341 120.750 120.400 0.016 0.000 2.020 55 K HA -0.290 4.034 4.320 0.006 0.000 0.212 55 K C 2.112 178.723 176.600 0.018 0.000 1.050 55 K CA 2.329 58.625 56.287 0.015 0.000 0.929 55 K CB -0.129 32.379 32.500 0.013 0.000 0.714 55 K HN 0.464 nan 8.250 nan 0.000 0.443 56 E N 0.130 120.342 120.200 0.020 0.000 2.106 56 E HA -0.117 4.237 4.350 0.006 0.000 0.192 56 E C 1.803 178.420 176.600 0.029 0.000 0.984 56 E CA 1.218 57.632 56.400 0.024 0.000 0.806 56 E CB -0.175 29.539 29.700 0.024 0.000 0.750 56 E HN 0.464 nan 8.360 nan 0.000 0.458 57 A N 0.642 123.479 122.820 0.029 0.000 1.902 57 A HA -0.180 4.143 4.320 0.006 0.000 0.217 57 A C 2.217 179.819 177.584 0.030 0.000 1.181 57 A CA 1.278 53.334 52.037 0.033 0.000 0.623 57 A CB -0.630 18.388 19.000 0.031 0.000 0.818 57 A HN 0.202 nan 8.150 nan 0.000 0.443 58 I N -0.346 120.239 120.570 0.025 0.000 2.252 58 I HA -0.232 3.941 4.170 0.006 0.000 0.245 58 I C 2.907 179.039 176.117 0.025 0.000 1.102 58 I CA 0.942 62.255 61.300 0.023 0.000 1.385 58 I CB -0.294 37.717 38.000 0.018 0.000 1.064 58 I HN 0.344 nan 8.210 nan 0.000 0.414 59 A N 0.692 123.526 122.820 0.024 0.000 2.019 59 A HA -0.122 4.202 4.320 0.006 0.000 0.219 59 A C 2.201 179.805 177.584 0.032 0.000 1.164 59 A CA 1.312 53.364 52.037 0.025 0.000 0.644 59 A CB -0.714 18.300 19.000 0.022 0.000 0.805 59 A HN 0.429 nan 8.150 nan 0.000 0.449 60 L N -0.771 120.475 121.223 0.037 0.000 2.554 60 L HA -0.104 4.240 4.340 0.006 0.000 0.226 60 L C 2.544 179.446 176.870 0.054 0.000 1.137 60 L CA 0.324 55.193 54.840 0.048 0.000 0.863 60 L CB -0.346 41.744 42.059 0.051 0.000 0.985 60 L HN 0.487 nan 8.230 nan 0.000 0.451 61 Q N 0.330 120.158 119.800 0.045 0.000 2.050 61 Q HA -0.188 4.156 4.340 0.006 0.000 0.202 61 Q C -0.349 175.688 176.000 0.062 0.000 0.980 61 Q CA 1.567 57.398 55.803 0.047 0.000 0.840 61 Q CB -1.056 27.703 28.738 0.035 0.000 0.898 61 Q HN 0.423 nan 8.270 nan 0.000 0.424 62 P HA -0.174 nan 4.420 nan 0.000 0.215 62 P C 0.880 178.255 177.300 0.125 0.000 1.153 62 P CA 1.904 65.047 63.100 0.072 0.000 0.853 62 P CB -0.098 31.621 31.700 0.032 0.000 0.788 63 A N -0.956 121.933 122.820 0.117 0.000 1.898 63 A HA -0.159 4.164 4.320 0.006 0.000 0.216 63 A C 2.166 179.862 177.584 0.186 0.000 1.181 63 A CA 1.358 53.500 52.037 0.174 0.000 0.620 63 A CB -1.609 17.468 19.000 0.129 0.000 0.819 63 A HN 0.153 nan 8.150 nan 0.000 0.442 64 L N -0.104 121.192 121.223 0.122 0.000 2.056 64 L HA -0.103 4.240 4.340 0.006 0.000 0.207 64 L C 2.369 179.289 176.870 0.083 0.000 1.078 64 L CA 2.569 57.463 54.840 0.090 0.000 0.749 64 L CB -0.399 41.697 42.059 0.060 0.000 0.901 64 L HN 0.454 nan 8.230 nan 0.000 0.433 65 K N -1.281 119.179 120.400 0.099 0.000 2.057 65 K HA -0.253 4.070 4.320 0.006 0.000 0.207 65 K C 2.185 178.857 176.600 0.121 0.000 1.049 65 K CA 1.924 58.261 56.287 0.084 0.000 0.931 65 K CB -0.415 32.139 32.500 0.090 0.000 0.714 65 K HN 0.356 nan 8.250 nan 0.000 0.440 66 F N 1.447 121.416 119.950 0.032 0.000 2.084 66 F HA -0.149 4.382 4.527 0.006 0.000 0.296 66 F C 1.902 177.684 175.800 -0.030 0.000 1.111 66 F CA 1.432 59.461 58.000 0.049 0.000 1.224 66 F CB -0.048 39.033 39.000 0.134 0.000 0.991 66 F HN 0.117 nan 8.300 nan 0.000 0.471 67 N N 0.298 119.036 118.700 0.063 0.000 2.207 67 N HA -0.058 4.685 4.740 0.006 0.000 0.182 67 N C 2.044 177.514 175.510 -0.067 0.000 1.020 67 N CA 1.186 54.235 53.050 -0.002 0.000 0.858 67 N CB -0.882 37.716 38.487 0.184 0.000 0.991 67 N HN 0.431 nan 8.380 nan 0.000 0.427 68 G N 0.758 109.536 108.800 -0.037 0.000 2.418 68 G HA2 -0.178 3.786 3.960 0.006 0.000 0.217 68 G HA3 -0.178 3.786 3.960 0.006 0.000 0.217 68 G C 1.580 176.406 174.900 -0.123 0.000 1.158 68 G CA 1.123 46.184 45.100 -0.065 0.000 0.771 68 G HN 0.392 nan 8.290 nan 0.000 0.545 69 G N 0.841 109.540 108.800 -0.168 0.000 2.418 69 G HA2 0.042 4.005 3.960 0.006 0.000 0.217 69 G HA3 0.042 4.005 3.960 0.006 0.000 0.217 69 G C 1.800 176.468 174.900 -0.387 0.000 1.158 69 G CA 1.388 46.338 45.100 -0.250 0.000 0.771 69 G HN 0.595 nan 8.290 nan 0.000 0.545 70 G N 0.050 108.501 108.800 -0.582 0.000 2.446 70 G HA2 -0.312 3.652 3.960 0.006 0.000 0.217 70 G HA3 -0.312 3.652 3.960 0.006 0.000 0.217 70 G C 1.620 176.355 174.900 -0.275 0.000 1.168 70 G CA 1.501 46.085 45.100 -0.860 0.000 0.771 70 G HN 0.543 nan 8.290 nan 0.000 0.551 71 H N 0.909 119.848 119.070 -0.218 0.000 2.293 71 H HA 0.034 4.593 4.556 0.005 0.000 0.300 71 H C 2.543 177.798 175.328 -0.122 0.000 1.082 71 H CA 1.631 57.669 56.048 -0.017 0.000 1.308 71 H CB -0.376 29.404 29.762 0.031 0.000 1.375 71 H HN 0.341 nan 8.280 nan 0.000 0.495 72 I N 0.175 120.561 120.570 -0.307 0.000 2.127 72 I HA -0.331 3.843 4.170 0.006 0.000 0.241 72 I C 2.198 178.057 176.117 -0.430 0.000 1.075 72 I CA 1.887 62.953 61.300 -0.389 0.000 1.334 72 I CB -0.418 37.385 38.000 -0.329 0.000 1.040 72 I HN 0.406 nan 8.210 nan 0.000 0.405 73 N N -0.452 117.922 118.700 -0.542 0.000 2.084 73 N HA -0.203 4.541 4.740 0.006 0.000 0.190 73 N C 1.851 176.885 175.510 -0.795 0.000 1.030 73 N CA 1.292 53.835 53.050 -0.844 0.000 0.849 73 N CB -0.248 37.383 38.487 -1.426 0.000 1.012 73 N HN 0.402 nan 8.380 nan 0.000 0.423 74 H N -0.004 118.675 119.070 -0.652 0.000 2.395 74 H HA 0.103 4.662 4.556 0.005 0.000 0.299 74 H C 2.202 177.005 175.328 -0.874 0.000 1.070 74 H CA 1.027 56.570 56.048 -0.841 0.000 1.356 74 H CB -0.010 29.137 29.762 -1.026 0.000 1.401 74 H HN 0.080 nan 8.280 nan 0.000 0.524 75 S N 0.118 115.611 115.700 -0.345 0.000 2.370 75 S HA -0.149 4.325 4.470 0.006 0.000 0.226 75 S C 2.175 176.736 174.600 -0.066 0.000 1.033 75 S CA 1.345 59.533 58.200 -0.020 0.000 1.011 75 S CB -0.227 62.928 63.200 -0.075 0.000 0.852 75 S HN 0.295 nan 8.310 nan 0.000 0.457 76 I N 0.233 120.723 120.570 -0.133 0.000 2.202 76 I HA -0.158 4.015 4.170 0.006 0.000 0.242 76 I C 2.127 178.262 176.117 0.030 0.000 1.091 76 I CA 1.081 62.369 61.300 -0.020 0.000 1.368 76 I CB -0.359 37.647 38.000 0.011 0.000 1.058 76 I HN 0.194 nan 8.210 nan 0.000 0.410 77 F N 1.171 120.956 119.950 -0.275 0.000 2.091 77 F HA -0.258 4.274 4.527 0.008 0.000 0.299 77 F C 2.096 177.844 175.800 -0.088 0.000 1.103 77 F CA 1.464 59.297 58.000 -0.278 0.000 1.228 77 F CB -0.741 38.008 39.000 -0.419 0.000 0.984 77 F HN 0.061 nan 8.300 nan 0.000 0.477 78 W N 0.091 121.445 121.300 0.090 0.000 2.342 78 W HA -0.233 4.432 4.660 0.008 0.000 0.297 78 W C 2.687 179.214 176.519 0.014 0.000 1.213 78 W CA 1.306 58.659 57.345 0.013 0.000 1.251 78 W CB -1.281 28.192 29.460 0.022 0.000 1.136 78 W HN 0.117 nan 8.180 nan 0.000 0.526 79 T N -2.692 111.986 114.554 0.207 0.000 3.055 79 T HA -0.067 4.287 4.350 0.006 0.000 0.265 79 T C 1.131 175.900 174.700 0.116 0.000 1.111 79 T CA 1.208 63.395 62.100 0.145 0.000 1.118 79 T CB -0.731 68.202 68.868 0.108 0.000 0.909 79 T HN 0.263 nan 8.240 nan 0.000 0.501 80 N N 0.432 119.170 118.700 0.063 0.000 2.515 80 N HA 0.219 4.963 4.740 0.006 0.000 0.185 80 N C -0.254 175.275 175.510 0.031 0.000 1.109 80 N CA 0.072 53.161 53.050 0.065 0.000 0.903 80 N CB -0.045 38.433 38.487 -0.016 0.000 0.969 80 N HN 0.437 nan 8.380 nan 0.000 0.450 81 L N 0.191 121.411 121.223 -0.005 0.000 2.333 81 L HA 0.818 5.162 4.340 0.006 0.000 0.269 81 L C -0.607 176.255 176.870 -0.013 0.000 1.010 81 L CA -0.930 53.866 54.840 -0.073 0.000 0.818 81 L CB 2.009 43.942 42.059 -0.211 0.000 1.306 81 L HN -0.171 nan 8.230 nan 0.000 0.430 82 A N 1.229 123.978 122.820 -0.117 0.000 2.605 82 A HA 0.350 4.674 4.320 0.006 0.000 0.294 82 A C 0.116 177.623 177.584 -0.128 0.000 1.062 82 A CA -0.626 51.353 52.037 -0.097 0.000 0.682 82 A CB 1.750 20.767 19.000 0.028 0.000 1.278 82 A HN 0.773 nan 8.150 nan 0.000 0.410 83 K N 0.138 120.465 120.400 -0.121 0.000 2.032 83 K HA -0.122 4.202 4.320 0.006 0.000 0.209 83 K C -0.563 176.027 176.600 -0.016 0.000 1.048 83 K CA 1.922 58.167 56.287 -0.070 0.000 0.927 83 K CB 0.036 32.511 32.500 -0.043 0.000 0.712 83 K HN 0.710 nan 8.250 nan 0.000 0.441 84 D N -0.575 119.830 120.400 0.009 0.000 2.420 84 D HA 0.134 4.778 4.640 0.006 0.000 0.255 84 D C -0.186 176.146 176.300 0.053 0.000 1.185 84 D CA -0.160 53.861 54.000 0.034 0.000 0.904 84 D CB 1.608 42.430 40.800 0.036 0.000 1.102 84 D HN 0.368 nan 8.370 nan 0.000 0.534 85 G N 0.924 109.764 108.800 0.067 0.000 3.141 85 G HA2 0.373 4.336 3.960 0.006 0.000 0.218 85 G HA3 0.373 4.336 3.960 0.006 0.000 0.218 85 G C 1.021 176.023 174.900 0.171 0.000 1.170 85 G CA 0.293 45.446 45.100 0.088 0.000 0.769 85 G HN 0.716 nan 8.290 nan 0.000 0.546 86 G N 0.135 109.027 108.800 0.154 0.000 2.575 86 G HA2 -0.229 3.734 3.960 0.006 0.000 0.267 86 G HA3 -0.229 3.734 3.960 0.006 0.000 0.267 86 G C -0.324 174.694 174.900 0.196 0.000 1.264 86 G CA 0.180 45.368 45.100 0.146 0.000 0.935 86 G HN 0.561 nan 8.290 nan 0.000 0.568 87 E N 0.617 120.879 120.200 0.102 0.000 2.359 87 E HA 0.566 4.919 4.350 0.006 0.000 0.266 87 E C -2.554 173.994 176.600 -0.088 0.000 0.920 87 E CA -1.789 54.558 56.400 -0.088 0.000 0.788 87 E CB 2.156 31.779 29.700 -0.128 0.000 1.279 87 E HN 0.382 nan 8.360 nan 0.000 0.438 88 P HA -0.040 nan 4.420 nan 0.000 0.267 88 P C -0.598 176.646 177.300 -0.093 0.000 1.200 88 P CA -0.114 62.852 63.100 -0.224 0.000 0.772 88 P CB 0.478 31.859 31.700 -0.531 0.000 0.855 89 S N 1.686 117.391 115.700 0.008 0.000 2.572 89 S HA 0.171 4.645 4.470 0.006 0.000 0.267 89 S C 1.552 176.141 174.600 -0.018 0.000 1.361 89 S CA 0.054 58.267 58.200 0.022 0.000 1.009 89 S CB 0.134 63.385 63.200 0.085 0.000 0.888 89 S HN 0.520 nan 8.310 nan 0.000 0.553 90 A N 1.424 124.244 122.820 -0.001 0.000 1.892 90 A HA -0.150 4.174 4.320 0.006 0.000 0.218 90 A C 2.072 179.660 177.584 0.008 0.000 1.188 90 A CA 2.105 54.137 52.037 -0.008 0.000 0.631 90 A CB -1.379 17.625 19.000 0.007 0.000 0.822 90 A HN 0.919 nan 8.150 nan 0.000 0.447 91 E N -0.642 119.595 120.200 0.063 0.000 2.058 91 E HA -0.169 4.185 4.350 0.006 0.000 0.194 91 E C 1.912 178.553 176.600 0.069 0.000 0.997 91 E CA 1.260 57.744 56.400 0.140 0.000 0.801 91 E CB -0.405 29.448 29.700 0.255 0.000 0.746 91 E HN 0.524 nan 8.360 nan 0.000 0.450 92 L N 0.156 121.345 121.223 -0.056 0.000 2.056 92 L HA -0.062 4.281 4.340 0.006 0.000 0.207 92 L C 2.031 178.730 176.870 -0.284 0.000 1.078 92 L CA 1.335 55.929 54.840 -0.409 0.000 0.749 92 L CB -0.540 41.366 42.059 -0.256 0.000 0.901 92 L HN 0.197 nan 8.230 nan 0.000 0.433 93 L N -0.871 120.242 121.223 -0.183 0.000 2.046 93 L HA -0.171 4.172 4.340 0.006 0.000 0.208 93 L C 2.320 179.126 176.870 -0.107 0.000 1.077 93 L CA 2.352 57.087 54.840 -0.174 0.000 0.747 93 L CB -1.043 40.914 42.059 -0.170 0.000 0.896 93 L HN 0.334 nan 8.230 nan 0.000 0.432 94 T N -0.163 114.353 114.554 -0.065 0.000 2.684 94 T HA -0.212 4.141 4.350 0.006 0.000 0.267 94 T C 1.889 176.584 174.700 -0.008 0.000 1.036 94 T CA 1.511 63.599 62.100 -0.020 0.000 1.148 94 T CB -0.558 68.321 68.868 0.018 0.000 0.863 94 T HN 0.538 nan 8.240 nan 0.000 0.436 95 A N 0.844 123.645 122.820 -0.030 0.000 1.930 95 A HA 0.018 4.341 4.320 0.006 0.000 0.217 95 A C 2.299 179.897 177.584 0.025 0.000 1.175 95 A CA 1.085 53.123 52.037 0.000 0.000 0.627 95 A CB -0.719 18.227 19.000 -0.090 0.000 0.815 95 A HN 0.522 nan 8.150 nan 0.000 0.443 96 I N -0.464 120.101 120.570 -0.007 0.000 2.179 96 I HA -0.285 3.889 4.170 0.006 0.000 0.242 96 I C 2.470 178.666 176.117 0.132 0.000 1.088 96 I CA 1.663 63.037 61.300 0.123 0.000 1.357 96 I CB -0.288 37.700 38.000 -0.019 0.000 1.051 96 I HN 0.292 nan 8.210 nan 0.000 0.409 97 K N 0.038 120.454 120.400 0.026 0.000 2.097 97 K HA -0.168 4.156 4.320 0.006 0.000 0.206 97 K C 2.364 178.973 176.600 0.014 0.000 1.049 97 K CA 1.593 57.889 56.287 0.014 0.000 0.933 97 K CB -0.256 32.233 32.500 -0.019 0.000 0.717 97 K HN 0.147 nan 8.250 nan 0.000 0.442 98 S N 1.018 116.722 115.700 0.007 0.000 2.368 98 S HA -0.142 4.331 4.470 0.006 0.000 0.225 98 S C 1.355 175.918 174.600 -0.063 0.000 1.030 98 S CA 1.537 59.729 58.200 -0.012 0.000 0.999 98 S CB -0.089 63.116 63.200 0.008 0.000 0.844 98 S HN 0.214 nan 8.310 nan 0.000 0.459 99 D N -0.765 119.573 120.400 -0.102 0.000 2.271 99 D HA 0.140 4.784 4.640 0.006 0.000 0.206 99 D C 0.665 176.583 176.300 -0.636 0.000 0.967 99 D CA 0.709 54.488 54.000 -0.369 0.000 0.867 99 D CB 0.055 40.588 40.800 -0.445 0.000 0.960 99 D HN 0.489 nan 8.370 nan 0.000 0.509 100 F N -1.166 118.781 119.950 -0.004 0.000 2.798 100 F HA 0.309 4.839 4.527 0.004 0.000 0.328 100 F C 1.852 177.634 175.800 -0.030 0.000 1.098 100 F CA 0.126 58.119 58.000 -0.013 0.000 1.172 100 F CB 1.268 40.260 39.000 -0.014 0.000 1.072 100 F HN 0.014 nan 8.300 nan 0.000 0.555 101 G N 0.842 109.695 108.800 0.089 0.000 2.498 101 G HA2 -0.269 3.694 3.960 0.006 0.000 0.229 101 G HA3 -0.269 3.694 3.960 0.006 0.000 0.229 101 G C 0.319 175.231 174.900 0.021 0.000 1.156 101 G CA 0.302 45.425 45.100 0.037 0.000 0.680 101 G HN 0.823 nan 8.290 nan 0.000 0.512 102 S N -1.384 114.334 115.700 0.030 0.000 2.587 102 S HA 0.641 5.114 4.470 0.006 0.000 0.269 102 S C 0.435 174.991 174.600 -0.073 0.000 1.154 102 S CA 0.300 58.479 58.200 -0.035 0.000 0.824 102 S CB 1.440 64.607 63.200 -0.054 0.000 1.118 102 S HN 1.431 nan 8.310 nan 0.000 0.462 103 L N 1.251 122.384 121.223 -0.150 0.000 2.046 103 L HA 0.053 4.396 4.340 0.006 0.000 0.208 103 L C 1.767 178.474 176.870 -0.272 0.000 1.077 103 L CA 2.224 56.918 54.840 -0.243 0.000 0.747 103 L CB -1.046 40.819 42.059 -0.322 0.000 0.896 103 L HN 0.843 nan 8.230 nan 0.000 0.432 104 D N -0.368 119.903 120.400 -0.216 0.000 2.104 104 D HA -0.179 4.465 4.640 0.006 0.000 0.194 104 D C 1.891 178.067 176.300 -0.207 0.000 0.994 104 D CA 1.236 55.104 54.000 -0.220 0.000 0.830 104 D CB -0.243 40.467 40.800 -0.151 0.000 0.959 104 D HN 0.382 nan 8.370 nan 0.000 0.452 105 N N 0.526 119.149 118.700 -0.129 0.000 2.104 105 N HA -0.131 4.612 4.740 0.006 0.000 0.190 105 N C 1.835 177.270 175.510 -0.125 0.000 1.024 105 N CA 0.339 53.346 53.050 -0.071 0.000 0.853 105 N CB -0.573 37.930 38.487 0.027 0.000 1.008 105 N HN 0.168 nan 8.380 nan 0.000 0.424 106 L N 1.586 122.670 121.223 -0.232 0.000 1.989 106 L HA -0.186 4.158 4.340 0.006 0.000 0.211 106 L C 2.006 178.609 176.870 -0.445 0.000 1.071 106 L CA 1.744 56.264 54.840 -0.534 0.000 0.749 106 L CB -0.924 40.770 42.059 -0.608 0.000 0.890 106 L HN 0.202 nan 8.230 nan 0.000 0.431 107 Q N -0.580 118.875 119.800 -0.575 0.000 2.061 107 Q HA -0.280 4.064 4.340 0.006 0.000 0.204 107 Q C 2.266 178.019 176.000 -0.411 0.000 0.984 107 Q CA 2.145 57.404 55.803 -0.906 0.000 0.846 107 Q CB -0.166 27.805 28.738 -1.278 0.000 0.902 107 Q HN 0.395 nan 8.270 nan 0.000 0.421 108 K N 0.658 120.894 120.400 -0.273 0.000 2.057 108 K HA -0.148 4.176 4.320 0.006 0.000 0.207 108 K C 2.031 178.604 176.600 -0.046 0.000 1.049 108 K CA 1.331 57.543 56.287 -0.124 0.000 0.931 108 K CB -0.015 32.428 32.500 -0.094 0.000 0.714 108 K HN 0.206 nan 8.250 nan 0.000 0.440 109 Q N -0.307 119.465 119.800 -0.047 0.000 2.049 109 Q HA -0.093 4.251 4.340 0.006 0.000 0.198 109 Q C 1.990 178.022 176.000 0.053 0.000 0.971 109 Q CA 1.096 56.913 55.803 0.023 0.000 0.833 109 Q CB -0.157 28.622 28.738 0.069 0.000 0.896 109 Q HN 0.152 nan 8.270 nan 0.000 0.434 110 L N 0.407 121.659 121.223 0.048 0.000 2.046 110 L HA -0.133 4.211 4.340 0.006 0.000 0.208 110 L C 2.104 179.083 176.870 0.182 0.000 1.077 110 L CA 1.747 56.682 54.840 0.158 0.000 0.747 110 L CB -0.555 41.680 42.059 0.293 0.000 0.896 110 L HN 0.006 nan 8.230 nan 0.000 0.432 111 S N -0.109 115.716 115.700 0.208 0.000 2.356 111 S HA -0.168 4.306 4.470 0.006 0.000 0.223 111 S C 2.098 176.742 174.600 0.073 0.000 1.032 111 S CA 1.181 59.487 58.200 0.178 0.000 1.005 111 S CB -0.650 62.666 63.200 0.193 0.000 0.867 111 S HN 0.682 nan 8.310 nan 0.000 0.449 112 A N 1.367 124.220 122.820 0.055 0.000 1.877 112 A HA -0.083 4.240 4.320 0.006 0.000 0.216 112 A C 2.345 179.952 177.584 0.038 0.000 1.186 112 A CA 1.934 53.992 52.037 0.035 0.000 0.620 112 A CB -0.943 18.076 19.000 0.031 0.000 0.822 112 A HN 0.453 nan 8.150 nan 0.000 0.443 113 S N -0.465 115.269 115.700 0.057 0.000 2.382 113 S HA -0.120 4.353 4.470 0.006 0.000 0.228 113 S C 2.025 176.649 174.600 0.041 0.000 1.027 113 S CA 1.768 60.004 58.200 0.060 0.000 0.991 113 S CB -0.502 62.751 63.200 0.088 0.000 0.823 113 S HN 0.706 nan 8.310 nan 0.000 0.469 114 T N 1.968 116.541 114.554 0.031 0.000 2.737 114 T HA -0.015 4.338 4.350 0.006 0.000 0.265 114 T C 1.952 176.633 174.700 -0.031 0.000 1.038 114 T CA 1.012 63.104 62.100 -0.013 0.000 1.144 114 T CB -0.408 68.431 68.868 -0.047 0.000 0.866 114 T HN 0.169 nan 8.240 nan 0.000 0.434 115 V N 1.805 121.703 119.914 -0.027 0.000 2.469 115 V HA -0.168 3.956 4.120 0.006 0.000 0.251 115 V C 2.721 178.801 176.094 -0.022 0.000 1.064 115 V CA 1.665 63.941 62.300 -0.040 0.000 1.066 115 V CB -0.993 30.810 31.823 -0.034 0.000 0.667 115 V HN 0.539 nan 8.190 nan 0.000 0.461 116 A N -0.677 122.140 122.820 -0.005 0.000 2.206 116 A HA 0.077 4.401 4.320 0.006 0.000 0.211 116 A C 1.115 178.699 177.584 0.000 0.000 1.158 116 A CA 0.192 52.231 52.037 0.002 0.000 0.761 116 A CB -0.400 18.609 19.000 0.014 0.000 0.801 116 A HN 0.309 nan 8.150 nan 0.000 0.473 117 V N 1.763 121.673 119.914 -0.006 0.000 2.557 117 V HA -0.081 4.042 4.120 0.006 0.000 0.301 117 V C 0.350 176.427 176.094 -0.027 0.000 1.026 117 V CA 0.543 62.836 62.300 -0.011 0.000 1.137 117 V CB 0.192 32.002 31.823 -0.022 0.000 0.917 117 V HN 0.599 nan 8.190 nan 0.000 0.484 118 Q N 4.117 123.901 119.800 -0.026 0.000 2.337 118 Q HA 0.526 4.869 4.340 0.006 0.000 0.255 118 Q C 0.865 176.822 176.000 -0.072 0.000 0.997 118 Q CA 0.562 56.342 55.803 -0.038 0.000 0.925 118 Q CB 1.309 30.033 28.738 -0.024 0.000 1.212 118 Q HN 1.102 nan 8.270 nan 0.000 0.436 119 G N 2.252 110.994 108.800 -0.098 0.000 2.499 119 G HA2 -0.234 3.730 3.960 0.006 0.000 0.232 119 G HA3 -0.234 3.730 3.960 0.006 0.000 0.232 119 G C -0.536 174.201 174.900 -0.271 0.000 1.251 119 G CA -0.545 44.453 45.100 -0.170 0.000 0.917 119 G HN 0.536 nan 8.290 nan 0.000 0.580 120 S N 0.639 116.063 115.700 -0.459 0.000 2.554 120 S HA 0.787 5.261 4.470 0.006 0.000 0.278 120 S C 0.697 174.993 174.600 -0.507 0.000 1.242 120 S CA 0.796 58.480 58.200 -0.860 0.000 1.051 120 S CB 1.176 63.234 63.200 -1.902 0.000 0.986 120 S HN 2.215 nan 8.310 nan 0.000 0.502 121 G N 0.837 109.438 108.800 -0.333 0.000 2.325 121 G HA2 0.459 4.422 3.960 0.006 0.000 0.295 121 G HA3 0.459 4.422 3.960 0.006 0.000 0.295 121 G C -2.586 172.310 174.900 -0.006 0.000 1.274 121 G CA -0.887 44.276 45.100 0.107 0.000 0.857 121 G HN 0.547 nan 8.290 nan 0.000 0.499 122 W N -0.656 120.640 121.300 -0.008 0.000 2.950 122 W HA 0.674 5.335 4.660 0.003 0.000 0.340 122 W C 0.284 176.645 176.519 -0.263 0.000 1.139 122 W CA -0.206 57.001 57.345 -0.230 0.000 1.188 122 W CB 2.495 31.780 29.460 -0.291 0.000 1.426 122 W HN 0.898 nan 8.180 nan 0.000 0.531 123 G N 0.839 109.500 108.800 -0.233 0.000 2.415 123 G HA2 0.666 4.629 3.960 0.006 0.000 0.327 123 G HA3 0.666 4.629 3.960 0.006 0.000 0.327 123 G C -2.197 172.487 174.900 -0.359 0.000 1.182 123 G CA -0.533 44.470 45.100 -0.161 0.000 0.924 123 G HN 0.448 nan 8.290 nan 0.000 0.470 124 W N 1.072 122.429 121.300 0.095 0.000 3.022 124 W HA 0.480 5.142 4.660 0.003 0.000 0.335 124 W C -0.766 175.842 176.519 0.147 0.000 1.133 124 W CA -0.951 56.445 57.345 0.086 0.000 1.219 124 W CB 2.407 31.899 29.460 0.054 0.000 1.409 124 W HN 0.465 nan 8.180 nan 0.000 0.507 125 L N 3.432 124.949 121.223 0.490 0.000 2.257 125 L HA 0.888 5.232 4.340 0.006 0.000 0.290 125 L C -0.038 177.084 176.870 0.419 0.000 1.044 125 L CA 0.174 55.267 54.840 0.423 0.000 0.810 125 L CB 0.107 42.424 42.059 0.429 0.000 1.193 125 L HN 0.448 nan 8.230 nan 0.000 0.425 126 G N 3.378 112.391 108.800 0.356 0.000 2.630 126 G HA2 0.417 4.381 3.960 0.006 0.000 0.296 126 G HA3 0.417 4.381 3.960 0.006 0.000 0.296 126 G C -2.198 172.906 174.900 0.340 0.000 1.285 126 G CA -0.539 44.734 45.100 0.288 0.000 0.958 126 G HN 0.520 nan 8.290 nan 0.000 0.479 127 Y N 0.026 120.429 120.300 0.171 0.000 2.335 127 Y HA 0.499 5.053 4.550 0.007 0.000 0.338 127 Y C -0.104 175.856 175.900 0.100 0.000 0.977 127 Y CA -1.448 56.762 58.100 0.183 0.000 1.114 127 Y CB 1.605 40.198 38.460 0.223 0.000 1.182 127 Y HN 0.594 nan 8.280 nan 0.000 0.463 128 C N 10.663 129.691 119.300 -0.452 0.000 2.281 128 C HA 0.390 4.854 4.460 0.006 0.000 0.336 128 C C -1.186 173.427 174.990 -0.629 0.000 1.217 128 C CA -2.118 56.671 59.018 -0.380 0.000 1.730 128 C CB -0.069 27.538 27.740 -0.222 0.000 2.338 128 C HN 0.831 nan 8.230 nan 0.000 0.521 129 P HA -0.034 nan 4.420 nan 0.000 0.221 129 P C 1.470 178.699 177.300 -0.117 0.000 1.150 129 P CA 2.092 65.107 63.100 -0.142 0.000 0.800 129 P CB 0.133 31.847 31.700 0.023 0.000 0.787 130 K N 0.514 120.842 120.400 -0.121 0.000 2.007 130 K HA 0.047 4.371 4.320 0.006 0.000 0.206 130 K C 2.518 179.065 176.600 -0.088 0.000 1.047 130 K CA 1.644 57.884 56.287 -0.079 0.000 0.937 130 K CB -2.044 30.420 32.500 -0.061 0.000 0.718 130 K HN 0.268 nan 8.250 nan 0.000 0.438 131 G N -0.260 108.465 108.800 -0.125 0.000 2.572 131 G HA2 0.035 3.998 3.960 0.006 0.000 0.216 131 G HA3 0.035 3.998 3.960 0.006 0.000 0.216 131 G C 0.526 175.358 174.900 -0.114 0.000 1.133 131 G CA 0.667 45.704 45.100 -0.104 0.000 0.791 131 G HN 0.613 nan 8.290 nan 0.000 0.538 132 K N -0.691 119.580 120.400 -0.215 0.000 3.071 132 K HA -0.185 4.139 4.320 0.006 0.000 0.265 132 K C -0.012 176.554 176.600 -0.056 0.000 1.060 132 K CA 0.918 57.113 56.287 -0.152 0.000 0.767 132 K CB -1.837 30.699 32.500 0.060 0.000 1.241 132 K HN 0.706 nan 8.250 nan 0.000 0.486 133 I N -3.602 116.846 120.570 -0.204 0.000 3.042 133 I HA 0.524 4.697 4.170 0.006 0.000 0.310 133 I C -0.175 175.962 176.117 0.035 0.000 1.117 133 I CA -1.593 59.701 61.300 -0.010 0.000 1.003 133 I CB 1.603 39.576 38.000 -0.045 0.000 1.228 133 I HN -0.160 nan 8.210 nan 0.000 0.443 134 L N 2.908 124.246 121.223 0.192 0.000 2.395 134 L HA 0.532 4.876 4.340 0.006 0.000 0.269 134 L C -0.099 176.925 176.870 0.256 0.000 1.133 134 L CA -0.331 54.705 54.840 0.327 0.000 0.812 134 L CB 0.829 43.182 42.059 0.490 0.000 1.125 134 L HN 0.625 nan 8.230 nan 0.000 0.452 135 K N 1.546 122.159 120.400 0.355 0.000 2.502 135 K HA 0.544 4.868 4.320 0.006 0.000 0.257 135 K C -1.554 175.287 176.600 0.401 0.000 0.938 135 K CA -0.828 55.660 56.287 0.336 0.000 0.819 135 K CB 2.890 35.491 32.500 0.167 0.000 1.333 135 K HN 0.166 nan 8.250 nan 0.000 0.434 136 V N 1.709 121.858 119.914 0.391 0.000 2.439 136 V HA 0.678 4.801 4.120 0.006 0.000 0.282 136 V C -0.418 175.820 176.094 0.240 0.000 1.039 136 V CA -0.294 62.188 62.300 0.303 0.000 0.913 136 V CB 1.193 33.176 31.823 0.266 0.000 0.983 136 V HN 0.927 nan 8.190 nan 0.000 0.460 137 A N 3.560 126.532 122.820 0.253 0.000 2.539 137 A HA 0.939 5.262 4.320 0.006 0.000 0.296 137 A C -0.291 177.451 177.584 0.263 0.000 1.073 137 A CA -0.370 51.800 52.037 0.222 0.000 0.700 137 A CB 2.248 21.363 19.000 0.192 0.000 1.296 137 A HN 0.867 nan 8.150 nan 0.000 0.405 138 T N -2.053 112.630 114.554 0.214 0.000 2.908 138 T HA 0.687 5.041 4.350 0.006 0.000 0.290 138 T C -0.507 174.335 174.700 0.237 0.000 1.034 138 T CA -0.659 61.578 62.100 0.227 0.000 1.010 138 T CB 1.130 70.082 68.868 0.140 0.000 1.068 138 T HN 0.891 nan 8.240 nan 0.000 0.481 139 C N 1.816 121.294 119.300 0.297 0.000 2.563 139 C HA 0.901 5.365 4.460 0.006 0.000 0.314 139 C C 0.831 175.975 174.990 0.256 0.000 1.199 139 C CA -0.846 58.331 59.018 0.265 0.000 1.564 139 C CB 0.814 28.744 27.740 0.317 0.000 2.173 139 C HN 1.235 nan 8.230 nan 0.000 0.485 140 A N 3.631 126.567 122.820 0.192 0.000 2.354 140 A HA 0.600 4.923 4.320 0.006 0.000 0.269 140 A C 0.628 178.378 177.584 0.276 0.000 1.109 140 A CA 0.260 52.399 52.037 0.171 0.000 0.800 140 A CB 0.068 19.131 19.000 0.106 0.000 1.045 140 A HN 1.099 nan 8.150 nan 0.000 0.489 141 N N 0.047 118.914 118.700 0.278 0.000 1.188 141 N HA -0.193 4.551 4.740 0.006 0.000 0.128 141 N C 0.239 176.269 175.510 0.867 0.000 0.759 141 N CA 1.699 55.078 53.050 0.548 0.000 0.905 141 N CB -0.630 38.152 38.487 0.492 0.000 1.156 141 N HN 0.760 nan 8.380 nan 0.000 0.553 142 Q N 1.620 121.793 119.800 0.622 0.000 2.188 142 Q HA 0.197 4.540 4.340 0.006 0.000 0.212 142 Q C -0.924 175.108 176.000 0.054 0.000 0.846 142 Q CA 0.038 55.966 55.803 0.208 0.000 0.989 142 Q CB -0.253 28.316 28.738 -0.281 0.000 1.114 142 Q HN 0.405 nan 8.270 nan 0.000 0.488 143 D N 3.852 124.344 120.400 0.154 0.000 2.502 143 D HA 0.005 4.649 4.640 0.006 0.000 0.249 143 D C -2.116 174.150 176.300 -0.056 0.000 1.188 143 D CA -0.618 53.417 54.000 0.059 0.000 0.890 143 D CB 0.593 41.451 40.800 0.097 0.000 1.140 143 D HN 0.120 nan 8.370 nan 0.000 0.505 144 P HA 0.040 nan 4.420 nan 0.000 0.284 144 P C 0.788 177.908 177.300 -0.300 0.000 1.253 144 P CA -0.672 62.257 63.100 -0.285 0.000 0.800 144 P CB 1.330 32.861 31.700 -0.282 0.000 0.961 145 L N 3.135 124.047 121.223 -0.518 0.000 1.994 145 L HA -0.157 4.187 4.340 0.006 0.000 0.208 145 L C 2.426 179.099 176.870 -0.329 0.000 1.071 145 L CA 2.057 56.591 54.840 -0.509 0.000 0.745 145 L CB -1.023 40.437 42.059 -0.999 0.000 0.892 145 L HN 0.462 nan 8.230 nan 0.000 0.431 146 E N -0.890 119.104 120.200 -0.343 0.000 2.047 146 E HA -0.193 4.160 4.350 0.006 0.000 0.191 146 E C 2.108 178.618 176.600 -0.150 0.000 0.987 146 E CA 0.980 57.249 56.400 -0.217 0.000 0.799 146 E CB -0.194 29.384 29.700 -0.204 0.000 0.752 146 E HN 0.607 nan 8.360 nan 0.000 0.449 147 A N 0.372 123.100 122.820 -0.153 0.000 1.933 147 A HA -0.187 4.136 4.320 0.006 0.000 0.218 147 A C 2.365 179.901 177.584 -0.080 0.000 1.175 147 A CA 2.313 54.288 52.037 -0.104 0.000 0.628 147 A CB -0.874 18.065 19.000 -0.101 0.000 0.814 147 A HN 0.492 nan 8.150 nan 0.000 0.444 148 T N -4.523 109.978 114.554 -0.088 0.000 3.057 148 T HA 0.041 4.394 4.350 0.006 0.000 0.254 148 T C 1.407 176.080 174.700 -0.045 0.000 1.094 148 T CA 1.656 63.724 62.100 -0.053 0.000 1.088 148 T CB -0.153 68.693 68.868 -0.037 0.000 0.934 148 T HN 0.595 nan 8.240 nan 0.000 0.497 149 T N -3.563 110.953 114.554 -0.064 0.000 2.969 149 T HA 0.516 4.869 4.350 0.006 0.000 0.258 149 T C 1.928 176.598 174.700 -0.050 0.000 0.962 149 T CA 0.797 62.870 62.100 -0.046 0.000 0.903 149 T CB 0.023 68.867 68.868 -0.041 0.000 1.177 149 T HN 0.865 nan 8.240 nan 0.000 0.511 150 G N 1.756 110.516 108.800 -0.067 0.000 2.234 150 G HA2 -0.211 3.753 3.960 0.006 0.000 0.260 150 G HA3 -0.211 3.753 3.960 0.006 0.000 0.260 150 G C -0.017 174.847 174.900 -0.060 0.000 0.987 150 G CA 0.237 45.301 45.100 -0.059 0.000 0.625 150 G HN 0.659 nan 8.290 nan 0.000 0.532 151 L N 1.406 122.588 121.223 -0.070 0.000 2.380 151 L HA 0.443 4.787 4.340 0.006 0.000 0.273 151 L C 0.853 177.679 176.870 -0.073 0.000 1.138 151 L CA -0.724 54.086 54.840 -0.050 0.000 0.832 151 L CB 1.410 43.451 42.059 -0.031 0.000 1.124 151 L HN -0.033 nan 8.230 nan 0.000 0.454 152 V N 5.293 125.215 119.914 0.013 0.000 2.432 152 V HA 0.186 4.309 4.120 0.006 0.000 0.271 152 V C -1.855 174.233 176.094 -0.011 0.000 1.046 152 V CA -1.498 60.804 62.300 0.003 0.000 0.945 152 V CB 0.853 32.745 31.823 0.114 0.000 0.992 152 V HN 0.618 nan 8.190 nan 0.000 0.471 153 P HA 0.238 nan 4.420 nan 0.000 0.276 153 P C 0.165 177.511 177.300 0.078 0.000 1.230 153 P CA 0.003 62.981 63.100 -0.204 0.000 0.776 153 P CB 1.435 32.672 31.700 -0.771 0.000 0.888 154 L N 1.860 123.246 121.223 0.272 0.000 2.526 154 L HA 0.375 4.718 4.340 0.006 0.000 0.210 154 L C 0.520 177.635 176.870 0.408 0.000 1.048 154 L CA 0.506 55.539 54.840 0.321 0.000 0.852 154 L CB 0.118 42.391 42.059 0.358 0.000 1.128 154 L HN 0.255 nan 8.230 nan 0.000 0.482 155 F N 0.825 120.950 119.950 0.290 0.000 2.588 155 F HA 0.693 5.224 4.527 0.007 0.000 0.318 155 F C -0.214 175.670 175.800 0.141 0.000 1.155 155 F CA -0.914 57.164 58.000 0.130 0.000 0.967 155 F CB 1.606 40.555 39.000 -0.085 0.000 1.236 155 F HN -0.163 nan 8.300 nan 0.000 0.455 156 G N 5.835 114.152 108.800 -0.804 0.000 2.448 156 G HA2 0.671 4.635 3.960 0.006 0.000 0.324 156 G HA3 0.671 4.635 3.960 0.006 0.000 0.324 156 G C -1.582 172.676 174.900 -1.070 0.000 1.203 156 G CA -0.799 43.506 45.100 -1.324 0.000 0.954 156 G HN 0.640 nan 8.290 nan 0.000 0.480 157 I N 1.668 121.712 120.570 -0.878 0.000 2.439 157 I HA 0.162 4.336 4.170 0.006 0.000 0.283 157 I C -1.055 174.561 176.117 -0.834 0.000 1.023 157 I CA -0.780 60.117 61.300 -0.673 0.000 1.100 157 I CB 1.992 39.668 38.000 -0.541 0.000 1.238 157 I HN 0.333 nan 8.210 nan 0.000 0.445 158 D N 6.252 125.845 120.400 -1.345 0.000 2.339 158 D HA 0.154 4.798 4.640 0.006 0.000 0.256 158 D C 0.570 176.446 176.300 -0.706 0.000 1.214 158 D CA -0.028 52.879 54.000 -1.823 0.000 0.877 158 D CB 1.437 40.837 40.800 -2.334 0.000 1.111 158 D HN 0.362 nan 8.370 nan 0.000 0.478 159 V N 1.609 121.201 119.914 -0.536 0.000 3.006 159 V HA 0.386 4.510 4.120 0.006 0.000 0.357 159 V C 0.100 176.153 176.094 -0.069 0.000 1.377 159 V CA -1.072 61.168 62.300 -0.099 0.000 1.198 159 V CB -1.131 30.658 31.823 -0.057 0.000 1.216 159 V HN 0.277 nan 8.190 nan 0.000 0.520 160 W N 1.486 122.443 121.300 -0.572 0.000 2.158 160 W HA 0.329 4.992 4.660 0.005 0.000 0.339 160 W C 1.580 177.662 176.519 -0.728 0.000 1.294 160 W CA 0.127 57.091 57.345 -0.634 0.000 1.231 160 W CB 0.462 29.320 29.460 -1.002 0.000 1.143 160 W HN 0.294 nan 8.180 nan 0.000 0.571 161 E N 0.524 120.445 120.200 -0.465 0.000 2.204 161 E HA -0.277 4.076 4.350 0.006 0.000 0.195 161 E C 1.962 178.136 176.600 -0.711 0.000 0.990 161 E CA 1.532 57.461 56.400 -0.784 0.000 0.821 161 E CB -0.235 29.201 29.700 -0.440 0.000 0.750 161 E HN 0.640 nan 8.360 nan 0.000 0.477 162 H N -0.735 118.126 119.070 -0.348 0.000 2.518 162 H HA 0.117 4.676 4.556 0.006 0.000 0.289 162 H C 1.807 176.798 175.328 -0.562 0.000 1.051 162 H CA 0.789 56.594 56.048 -0.406 0.000 1.280 162 H CB -0.007 29.434 29.762 -0.535 0.000 1.380 162 H HN 0.106 nan 8.280 nan 0.000 0.566 163 A N 0.885 123.343 122.820 -0.604 0.000 2.119 163 A HA -0.077 4.247 4.320 0.006 0.000 0.217 163 A C 1.398 178.731 177.584 -0.418 0.000 1.153 163 A CA 1.081 52.830 52.037 -0.481 0.000 0.692 163 A CB -0.607 18.147 19.000 -0.410 0.000 0.799 163 A HN 0.802 nan 8.150 nan 0.000 0.458 164 Y N -7.890 112.129 120.300 -0.468 0.000 2.617 164 Y HA 0.325 4.878 4.550 0.005 0.000 0.280 164 Y C 1.459 177.329 175.900 -0.050 0.000 1.005 164 Y CA -0.498 57.351 58.100 -0.419 0.000 1.194 164 Y CB -0.270 37.587 38.460 -1.005 0.000 1.405 164 Y HN -0.011 nan 8.280 nan 0.000 0.580 165 Y N 1.902 121.969 120.300 -0.388 0.000 2.165 165 Y HA -0.171 4.383 4.550 0.006 0.000 0.286 165 Y C 2.071 177.974 175.900 0.004 0.000 1.155 165 Y CA 2.230 60.232 58.100 -0.163 0.000 1.164 165 Y CB -0.133 38.164 38.460 -0.271 0.000 0.978 165 Y HN 0.227 nan 8.280 nan 0.000 0.513 166 L N -0.333 120.964 121.223 0.124 0.000 2.127 166 L HA -0.282 4.062 4.340 0.006 0.000 0.211 166 L C 2.470 179.352 176.870 0.020 0.000 1.089 166 L CA 1.963 56.859 54.840 0.092 0.000 0.757 166 L CB -0.405 41.708 42.059 0.089 0.000 0.899 166 L HN 0.350 nan 8.230 nan 0.000 0.434 167 Q N -1.341 118.474 119.800 0.024 0.000 2.287 167 Q HA -0.088 4.256 4.340 0.006 0.000 0.201 167 Q C 1.756 177.621 176.000 -0.224 0.000 0.946 167 Q CA 0.751 56.495 55.803 -0.099 0.000 0.868 167 Q CB 0.167 28.842 28.738 -0.104 0.000 0.967 167 Q HN 0.432 nan 8.270 nan 0.000 0.516 168 Y N 0.233 120.512 120.300 -0.036 0.000 2.478 168 Y HA 0.185 4.739 4.550 0.007 0.000 0.261 168 Y C 0.577 176.376 175.900 -0.169 0.000 1.127 168 Y CA -0.032 58.044 58.100 -0.039 0.000 1.288 168 Y CB 0.611 39.097 38.460 0.044 0.000 1.084 168 Y HN 0.007 nan 8.280 nan 0.000 0.530 169 K N 0.190 120.412 120.400 -0.297 0.000 1.867 169 K HA -0.330 3.994 4.320 0.006 0.000 0.140 169 K C 0.968 177.142 176.600 -0.711 0.000 1.408 169 K CA 1.803 57.514 56.287 -0.959 0.000 0.461 169 K CB -1.442 30.777 32.500 -0.469 0.000 0.594 169 K HN 0.413 nan 8.250 nan 0.000 0.888 170 N N 1.014 119.537 118.700 -0.296 0.000 2.512 170 N HA -0.064 4.679 4.740 0.006 0.000 0.183 170 N C 0.228 175.791 175.510 0.089 0.000 1.073 170 N CA 1.204 54.301 53.050 0.078 0.000 0.911 170 N CB -0.034 38.522 38.487 0.114 0.000 0.964 170 N HN 0.185 nan 8.380 nan 0.000 0.447 171 V N 2.316 122.254 119.914 0.040 0.000 2.008 171 V HA 0.118 4.242 4.120 0.006 0.000 0.262 171 V C 1.961 178.001 176.094 -0.090 0.000 1.580 171 V CA -0.296 62.018 62.300 0.023 0.000 1.515 171 V CB -0.682 31.180 31.823 0.064 0.000 1.474 171 V HN 0.273 nan 8.190 nan 0.000 0.504 172 R N 3.146 123.498 120.500 -0.246 0.000 2.119 172 R HA -0.186 4.158 4.340 0.006 0.000 0.246 172 R C -0.592 175.500 176.300 -0.346 0.000 1.146 172 R CA 2.148 57.870 56.100 -0.630 0.000 0.962 172 R CB -0.886 29.102 30.300 -0.520 0.000 0.863 172 R HN 0.470 nan 8.270 nan 0.000 0.442 173 P HA -0.109 nan 4.420 nan 0.000 0.216 173 P C 0.319 177.565 177.300 -0.090 0.000 1.150 173 P CA 1.424 64.461 63.100 -0.105 0.000 0.837 173 P CB -0.057 31.616 31.700 -0.046 0.000 0.786 174 D N -2.067 118.302 120.400 -0.052 0.000 2.144 174 D HA -0.172 4.471 4.640 0.006 0.000 0.200 174 D C 1.846 178.075 176.300 -0.117 0.000 0.978 174 D CA 1.021 55.041 54.000 0.035 0.000 0.833 174 D CB -0.986 39.946 40.800 0.220 0.000 0.961 174 D HN 0.263 nan 8.370 nan 0.000 0.470 175 Y N 1.222 121.108 120.300 -0.691 0.000 2.145 175 Y HA -0.222 4.331 4.550 0.005 0.000 0.286 175 Y C 2.088 177.695 175.900 -0.488 0.000 1.145 175 Y CA 1.210 58.646 58.100 -1.107 0.000 1.148 175 Y CB -0.235 37.407 38.460 -1.364 0.000 0.981 175 Y HN -0.205 nan 8.280 nan 0.000 0.507 176 V N 1.570 121.147 119.914 -0.562 0.000 2.392 176 V HA -0.338 3.786 4.120 0.006 0.000 0.249 176 V C 1.988 177.971 176.094 -0.185 0.000 1.059 176 V CA 2.166 64.180 62.300 -0.476 0.000 1.051 176 V CB -0.765 30.918 31.823 -0.233 0.000 0.658 176 V HN 0.511 nan 8.190 nan 0.000 0.455 177 N N 0.575 119.247 118.700 -0.048 0.000 2.188 177 N HA -0.068 4.676 4.740 0.006 0.000 0.184 177 N C 1.841 177.444 175.510 0.155 0.000 1.018 177 N CA 1.617 54.753 53.050 0.143 0.000 0.858 177 N CB -0.428 38.108 38.487 0.081 0.000 0.989 177 N HN 0.498 nan 8.380 nan 0.000 0.426 178 A N 0.914 123.738 122.820 0.007 0.000 2.014 178 A HA 0.051 4.375 4.320 0.006 0.000 0.218 178 A C 2.192 179.763 177.584 -0.022 0.000 1.163 178 A CA 0.336 52.404 52.037 0.052 0.000 0.652 178 A CB -0.502 18.582 19.000 0.140 0.000 0.808 178 A HN 0.264 nan 8.150 nan 0.000 0.449 179 I N -1.566 118.858 120.570 -0.244 0.000 2.567 179 I HA -0.250 3.924 4.170 0.006 0.000 0.257 179 I C 1.886 177.845 176.117 -0.264 0.000 1.184 179 I CA 0.977 62.078 61.300 -0.332 0.000 1.451 179 I CB -0.085 37.548 38.000 -0.611 0.000 1.089 179 I HN 0.610 nan 8.210 nan 0.000 0.441 180 W N 1.202 122.472 121.300 -0.049 0.000 2.392 180 W HA -0.179 4.483 4.660 0.005 0.000 0.279 180 W C 2.340 178.850 176.519 -0.015 0.000 1.225 180 W CA 0.788 58.107 57.345 -0.043 0.000 1.233 180 W CB -0.271 29.180 29.460 -0.014 0.000 1.122 180 W HN -0.037 nan 8.180 nan 0.000 0.561 181 K N 0.292 120.796 120.400 0.173 0.000 2.209 181 K HA -0.101 4.222 4.320 0.006 0.000 0.204 181 K C 1.413 178.049 176.600 0.059 0.000 1.048 181 K CA 1.420 57.777 56.287 0.117 0.000 0.940 181 K CB -0.397 32.157 32.500 0.090 0.000 0.729 181 K HN 0.385 nan 8.250 nan 0.000 0.451 182 I N -3.149 117.419 120.570 -0.004 0.000 4.009 182 I HA 0.304 4.477 4.170 0.006 0.000 0.331 182 I C 0.117 176.164 176.117 -0.116 0.000 1.462 182 I CA -0.743 60.523 61.300 -0.057 0.000 1.117 182 I CB 0.574 38.524 38.000 -0.083 0.000 1.091 182 I HN -0.248 nan 8.210 nan 0.000 0.410 183 A N 2.435 125.140 122.820 -0.192 0.000 2.524 183 A HA 0.085 4.408 4.320 0.006 0.000 0.250 183 A C 0.211 177.517 177.584 -0.463 0.000 1.078 183 A CA 0.127 51.865 52.037 -0.498 0.000 0.761 183 A CB -0.191 18.142 19.000 -1.111 0.000 1.012 183 A HN 0.504 nan 8.150 nan 0.000 0.500 184 N N 2.915 121.429 118.700 -0.309 0.000 2.663 184 N HA 0.094 4.837 4.740 0.006 0.000 0.250 184 N C 0.375 175.792 175.510 -0.155 0.000 1.129 184 N CA -0.466 52.503 53.050 -0.134 0.000 0.995 184 N CB -0.242 38.245 38.487 -0.000 0.000 1.324 184 N HN 0.720 nan 8.380 nan 0.000 0.512 185 W N 2.282 123.581 121.300 -0.002 0.000 2.392 185 W HA -0.026 4.638 4.660 0.006 0.000 0.279 185 W C 2.191 178.730 176.519 0.032 0.000 1.225 185 W CA 0.223 57.564 57.345 -0.006 0.000 1.233 185 W CB 0.215 29.659 29.460 -0.027 0.000 1.122 185 W HN 0.465 nan 8.180 nan 0.000 0.561 186 K N 0.903 121.437 120.400 0.222 0.000 2.032 186 K HA -0.263 4.061 4.320 0.006 0.000 0.209 186 K C 1.989 178.675 176.600 0.143 0.000 1.048 186 K CA 1.726 58.110 56.287 0.161 0.000 0.927 186 K CB -0.629 31.942 32.500 0.118 0.000 0.712 186 K HN 0.125 nan 8.250 nan 0.000 0.441 187 N N 0.370 119.142 118.700 0.119 0.000 2.142 187 N HA -0.137 4.607 4.740 0.006 0.000 0.186 187 N C 1.789 177.384 175.510 0.142 0.000 1.023 187 N CA 1.424 54.542 53.050 0.114 0.000 0.852 187 N CB 0.055 38.601 38.487 0.099 0.000 0.998 187 N HN 0.030 nan 8.380 nan 0.000 0.424 188 V N 1.027 121.029 119.914 0.147 0.000 2.332 188 V HA -0.191 3.932 4.120 0.006 0.000 0.248 188 V C 2.490 178.745 176.094 0.269 0.000 1.055 188 V CA 1.712 64.133 62.300 0.203 0.000 1.038 188 V CB -0.755 31.139 31.823 0.119 0.000 0.651 188 V HN 0.306 nan 8.190 nan 0.000 0.450 189 S N -0.523 115.341 115.700 0.274 0.000 2.368 189 S HA -0.226 4.248 4.470 0.006 0.000 0.225 189 S C 1.942 176.682 174.600 0.233 0.000 1.030 189 S CA 1.649 60.010 58.200 0.267 0.000 0.999 189 S CB -0.294 63.036 63.200 0.217 0.000 0.844 189 S HN 0.704 nan 8.310 nan 0.000 0.459 190 E N 0.862 121.162 120.200 0.166 0.000 2.077 190 E HA -0.116 4.237 4.350 0.006 0.000 0.193 190 E C 2.388 179.046 176.600 0.096 0.000 0.989 190 E CA 0.853 57.320 56.400 0.111 0.000 0.800 190 E CB -0.092 29.661 29.700 0.088 0.000 0.746 190 E HN 0.382 nan 8.360 nan 0.000 0.452 191 R N -0.169 120.408 120.500 0.129 0.000 2.092 191 R HA -0.122 4.221 4.340 0.006 0.000 0.231 191 R C 2.257 178.619 176.300 0.105 0.000 1.119 191 R CA 1.122 57.286 56.100 0.108 0.000 0.970 191 R CB -0.356 30.027 30.300 0.139 0.000 0.864 191 R HN 0.170 nan 8.270 nan 0.000 0.440 192 F N 1.635 121.592 119.950 0.013 0.000 2.134 192 F HA -0.152 4.378 4.527 0.005 0.000 0.299 192 F C 2.257 177.971 175.800 -0.143 0.000 1.097 192 F CA 1.296 59.256 58.000 -0.067 0.000 1.264 192 F CB -0.446 38.559 39.000 0.008 0.000 1.001 192 F HN -0.028 nan 8.300 nan 0.000 0.479 193 A N -0.035 122.704 122.820 -0.134 0.000 1.902 193 A HA -0.229 4.094 4.320 0.006 0.000 0.217 193 A C 2.172 179.612 177.584 -0.239 0.000 1.181 193 A CA 1.974 53.874 52.037 -0.229 0.000 0.623 193 A CB -0.790 18.180 19.000 -0.049 0.000 0.818 193 A HN 0.373 nan 8.150 nan 0.000 0.443 194 K N 0.101 120.416 120.400 -0.141 0.000 2.097 194 K HA 0.074 4.398 4.320 0.006 0.000 0.205 194 K C 1.905 178.413 176.600 -0.153 0.000 1.050 194 K CA 1.421 57.642 56.287 -0.110 0.000 0.938 194 K CB -0.508 31.963 32.500 -0.048 0.000 0.718 194 K HN 0.322 nan 8.250 nan 0.000 0.442 195 A N 0.458 123.147 122.820 -0.218 0.000 2.070 195 A HA -0.161 4.163 4.320 0.006 0.000 0.220 195 A C 1.768 179.147 177.584 -0.342 0.000 1.159 195 A CA 1.420 53.318 52.037 -0.232 0.000 0.656 195 A CB -0.370 18.480 19.000 -0.249 0.000 0.800 195 A HN 0.484 nan 8.150 nan 0.000 0.453 196 Q N -0.505 118.993 119.800 -0.505 0.000 2.425 196 Q HA 0.055 4.398 4.340 0.006 0.000 0.204 196 Q C 0.550 176.442 176.000 -0.179 0.000 0.933 196 Q CA 0.033 55.589 55.803 -0.412 0.000 0.939 196 Q CB 0.209 28.595 28.738 -0.587 0.000 1.044 196 Q HN 0.745 nan 8.270 nan 0.000 0.513 197 Q N 0.000 119.714 119.800 -0.143 0.000 2.315 197 Q HA 0.000 4.344 4.340 0.006 0.000 0.214 197 Q CA 0.000 55.755 55.803 -0.080 0.000 1.022 197 Q CB 0.000 28.695 28.738 -0.071 0.000 1.108 197 Q HN 0.000 nan 8.270 nan 0.000 0.481