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 1hca_1_A DATA FIRST_RESID 5 DATA SEQUENCE WGYGKHNGPE HWHKDFPIAK GERQSPVDID THTAKYDPSL KPLSVSYDQA DATA SEQUENCE TSLRILNNGH AFNVEFDDSQ DKAVLKGGPL DGTYRLIQFH FHWGSLDGQG DATA SEQUENCE SEHTVDKKKY AAELHLVHWN TXKYGDFGKA VQQPDGLAVL GIFLKVGSAK DATA SEQUENCE PGLQKVVDVL DSIKTKGKSA DFTNFDPRGL LPESLDYWTY PGSLTTPPLL DATA SEQUENCE ECVTWIVLKE PISVSSEQVL KFRKLNFNGE GEPEELMVDN WRPAQPLKNR DATA SEQUENCE QIKASF 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 5 W HA 0.000 nan 4.660 nan 0.000 0.303 5 W C 0.000 176.445 176.519 -0.124 0.000 1.175 5 W CA 0.000 57.288 57.345 -0.095 0.000 1.226 5 W CB 0.000 29.180 29.460 -0.467 0.000 1.126 6 G N 0.334 109.224 108.800 0.151 0.000 2.450 6 G HA2 0.467 4.390 3.960 -0.061 0.000 0.273 6 G HA3 0.467 4.390 3.960 -0.061 0.000 0.273 6 G C -2.089 172.694 174.900 -0.195 0.000 1.221 6 G CA -0.290 44.685 45.100 -0.209 0.000 0.900 6 G HN 0.540 nan 8.290 nan 0.000 0.483 7 Y N 0.595 120.889 120.300 -0.009 0.000 2.717 7 Y HA 0.472 4.977 4.550 -0.074 0.000 0.250 7 Y C 1.526 177.361 175.900 -0.109 0.000 1.149 7 Y CA -0.176 57.909 58.100 -0.024 0.000 1.211 7 Y CB 1.033 39.475 38.460 -0.030 0.000 1.289 7 Y HN 0.705 nan 8.280 nan 0.000 0.552 8 G N 0.185 108.972 108.800 -0.022 0.000 2.588 8 G HA2 0.140 4.063 3.960 -0.061 0.000 0.281 8 G HA3 0.140 4.063 3.960 -0.061 0.000 0.281 8 G C 0.864 175.736 174.900 -0.048 0.000 1.236 8 G CA -0.281 44.801 45.100 -0.031 0.000 0.969 8 G HN 0.068 nan 8.290 nan 0.000 0.504 9 K N -0.875 119.488 120.400 -0.062 0.000 2.103 9 K HA -0.113 4.171 4.320 -0.061 0.000 0.207 9 K C 1.812 178.226 176.600 -0.310 0.000 1.048 9 K CA 1.755 57.939 56.287 -0.173 0.000 0.930 9 K CB -0.332 32.042 32.500 -0.210 0.000 0.716 9 K HN 0.634 nan 8.250 nan 0.000 0.444 10 H N -1.379 117.619 119.070 -0.120 0.000 2.652 10 H HA 0.206 4.724 4.556 -0.063 0.000 0.274 10 H C 0.093 175.066 175.328 -0.592 0.000 1.021 10 H CA 0.492 56.347 56.048 -0.323 0.000 1.187 10 H CB 0.331 29.971 29.762 -0.204 0.000 1.505 10 H HN 0.358 nan 8.280 nan 0.000 0.530 11 N N -0.755 117.820 118.700 -0.208 0.000 2.116 11 N HA 0.079 4.782 4.740 -0.061 0.000 0.230 11 N C 0.855 176.448 175.510 0.139 0.000 1.326 11 N CA 0.229 53.246 53.050 -0.055 0.000 0.867 11 N CB -0.134 38.352 38.487 -0.001 0.000 1.174 11 N HN 0.131 nan 8.380 nan 0.000 0.506 12 G N 1.728 110.542 108.800 0.024 0.000 2.750 12 G HA2 0.177 4.101 3.960 -0.061 0.000 0.250 12 G HA3 0.177 4.101 3.960 -0.061 0.000 0.250 12 G C -1.397 173.231 174.900 -0.454 0.000 1.230 12 G CA -0.657 44.385 45.100 -0.096 0.000 0.883 12 G HN -0.016 nan 8.290 nan 0.000 0.573 13 P HA -0.140 nan 4.420 nan 0.000 0.218 13 P C 1.693 178.500 177.300 -0.822 0.000 1.146 13 P CA 1.505 63.535 63.100 -1.783 0.000 0.820 13 P CB 0.143 31.104 31.700 -1.232 0.000 0.778 14 E N -1.422 118.545 120.200 -0.389 0.000 2.478 14 E HA -0.187 4.126 4.350 -0.061 0.000 0.198 14 E C 1.157 177.719 176.600 -0.064 0.000 1.046 14 E CA 1.194 57.486 56.400 -0.180 0.000 0.870 14 E CB -1.020 28.583 29.700 -0.161 0.000 0.818 14 E HN 0.489 nan 8.360 nan 0.000 0.527 15 H N -1.621 117.434 119.070 -0.025 0.000 2.874 15 H HA 0.074 4.595 4.556 -0.059 0.000 0.264 15 H C 0.894 176.328 175.328 0.178 0.000 1.007 15 H CA -0.151 55.941 56.048 0.074 0.000 1.207 15 H CB 0.128 29.938 29.762 0.081 0.000 1.487 15 H HN 0.164 nan 8.280 nan 0.000 0.505 16 W N 1.954 123.355 121.300 0.168 0.000 2.350 16 W HA -0.165 4.460 4.660 -0.059 0.000 0.289 16 W C 2.355 178.975 176.519 0.169 0.000 1.215 16 W CA 1.403 58.848 57.345 0.167 0.000 1.236 16 W CB -1.287 28.213 29.460 0.067 0.000 1.130 16 W HN 0.581 nan 8.180 nan 0.000 0.541 17 H N -0.294 118.946 119.070 0.282 0.000 2.426 17 H HA -0.116 4.404 4.556 -0.061 0.000 0.298 17 H C 1.772 177.166 175.328 0.109 0.000 1.107 17 H CA 2.102 58.249 56.048 0.165 0.000 1.298 17 H CB -0.759 29.049 29.762 0.077 0.000 1.377 17 H HN 0.058 nan 8.280 nan 0.000 0.519 18 K N -0.115 120.074 120.400 -0.353 0.000 2.211 18 K HA -0.083 4.200 4.320 -0.061 0.000 0.203 18 K C 1.159 177.654 176.600 -0.174 0.000 1.050 18 K CA 1.317 57.445 56.287 -0.265 0.000 0.945 18 K CB 0.243 32.578 32.500 -0.275 0.000 0.732 18 K HN 0.443 nan 8.250 nan 0.000 0.451 19 D N -0.727 119.550 120.400 -0.205 0.000 2.379 19 D HA 0.058 4.662 4.640 -0.061 0.000 0.218 19 D C -0.334 175.445 176.300 -0.868 0.000 1.006 19 D CA 0.647 54.307 54.000 -0.566 0.000 0.893 19 D CB 0.548 40.950 40.800 -0.663 0.000 1.019 19 D HN 0.026 nan 8.370 nan 0.000 0.503 20 F N 1.193 121.136 119.950 -0.012 0.000 2.564 20 F HA 0.293 4.782 4.527 -0.063 0.000 0.368 20 F C -1.750 174.076 175.800 0.043 0.000 1.127 20 F CA -1.909 56.081 58.000 -0.017 0.000 1.170 20 F CB 1.753 40.702 39.000 -0.084 0.000 1.397 20 F HN -0.226 nan 8.300 nan 0.000 0.493 21 P HA -0.145 nan 4.420 nan 0.000 0.231 21 P C 1.649 179.026 177.300 0.129 0.000 1.158 21 P CA 1.122 64.299 63.100 0.128 0.000 0.763 21 P CB 0.501 32.243 31.700 0.071 0.000 0.805 22 I N -0.693 119.961 120.570 0.140 0.000 3.001 22 I HA -0.100 4.034 4.170 -0.061 0.000 0.268 22 I C 2.055 178.241 176.117 0.113 0.000 1.267 22 I CA 0.452 61.817 61.300 0.107 0.000 1.472 22 I CB -0.184 37.869 38.000 0.089 0.000 1.089 22 I HN -0.125 nan 8.210 nan 0.000 0.468 23 A N 0.610 123.525 122.820 0.159 0.000 2.042 23 A HA -0.230 4.053 4.320 -0.061 0.000 0.222 23 A C 2.008 179.653 177.584 0.102 0.000 1.167 23 A CA 1.591 53.727 52.037 0.164 0.000 0.649 23 A CB -0.365 18.787 19.000 0.253 0.000 0.809 23 A HN 0.474 nan 8.150 nan 0.000 0.457 24 K N -0.258 120.193 120.400 0.084 0.000 2.440 24 K HA 0.212 4.495 4.320 -0.061 0.000 0.206 24 K C 0.982 177.604 176.600 0.036 0.000 1.025 24 K CA 0.191 56.500 56.287 0.037 0.000 1.135 24 K CB 0.484 32.991 32.500 0.012 0.000 0.856 24 K HN 0.392 nan 8.250 nan 0.000 0.502 25 G N 1.204 110.035 108.800 0.052 0.000 2.583 25 G HA2 -0.070 3.853 3.960 -0.061 0.000 0.275 25 G HA3 -0.070 3.853 3.960 -0.061 0.000 0.275 25 G C 0.632 175.559 174.900 0.045 0.000 1.342 25 G CA -0.229 44.901 45.100 0.050 0.000 1.030 25 G HN 0.052 nan 8.290 nan 0.000 0.520 26 E N -0.436 119.793 120.200 0.049 0.000 2.250 26 E HA -0.009 4.304 4.350 -0.061 0.000 0.192 26 E C 1.383 178.025 176.600 0.071 0.000 0.986 26 E CA 0.497 56.928 56.400 0.050 0.000 0.849 26 E CB 0.223 29.951 29.700 0.046 0.000 0.797 26 E HN 0.630 nan 8.360 nan 0.000 0.482 27 R N 0.787 121.341 120.500 0.091 0.000 2.738 27 R HA 0.312 4.615 4.340 -0.061 0.000 0.280 27 R C -0.122 176.276 176.300 0.163 0.000 1.456 27 R CA -0.393 55.791 56.100 0.139 0.000 1.612 27 R CB 0.471 30.858 30.300 0.145 0.000 1.286 27 R HN -0.228 nan 8.270 nan 0.000 0.660 28 Q N 1.029 120.909 119.800 0.135 0.000 2.259 28 Q HA 0.394 4.697 4.340 -0.061 0.000 0.246 28 Q C -0.406 175.680 176.000 0.143 0.000 0.920 28 Q CA -0.155 55.725 55.803 0.128 0.000 0.895 28 Q CB 2.174 30.963 28.738 0.085 0.000 1.220 28 Q HN 0.427 nan 8.270 nan 0.000 0.439 29 S N 2.286 118.066 115.700 0.134 0.000 2.638 29 S HA 0.668 5.101 4.470 -0.061 0.000 0.302 29 S C -2.289 172.269 174.600 -0.069 0.000 1.096 29 S CA -1.142 57.075 58.200 0.029 0.000 0.953 29 S CB 2.008 65.239 63.200 0.051 0.000 1.107 29 S HN 0.466 nan 8.310 nan 0.000 0.503 30 P HA 0.563 nan 4.420 nan 0.000 0.306 30 P C -0.819 176.238 177.300 -0.404 0.000 1.309 30 P CA -0.405 62.284 63.100 -0.685 0.000 0.759 30 P CB 0.628 31.734 31.700 -0.989 0.000 1.314 31 V N -4.566 115.072 119.914 -0.459 0.000 3.165 31 V HA 0.614 4.698 4.120 -0.061 0.000 0.309 31 V C -1.282 174.697 176.094 -0.191 0.000 1.267 31 V CA -0.941 61.191 62.300 -0.281 0.000 1.067 31 V CB 1.319 32.912 31.823 -0.383 0.000 1.082 31 V HN 0.446 nan 8.190 nan 0.000 0.451 32 D N 0.080 120.375 120.400 -0.175 0.000 2.177 32 D HA 0.565 5.168 4.640 -0.061 0.000 0.247 32 D C -0.707 175.473 176.300 -0.200 0.000 1.063 32 D CA -0.225 53.688 54.000 -0.146 0.000 0.867 32 D CB 1.285 42.013 40.800 -0.120 0.000 1.168 32 D HN 0.669 nan 8.370 nan 0.000 0.445 33 I N 3.336 123.763 120.570 -0.238 0.000 2.306 33 I HA 0.134 4.267 4.170 -0.061 0.000 0.288 33 I C -0.176 175.742 176.117 -0.332 0.000 1.036 33 I CA -0.562 60.504 61.300 -0.389 0.000 1.221 33 I CB 1.083 38.656 38.000 -0.711 0.000 1.385 33 I HN 0.327 nan 8.210 nan 0.000 0.472 34 D N 4.809 125.071 120.400 -0.230 0.000 2.352 34 D HA 0.022 4.625 4.640 -0.061 0.000 0.245 34 D C 1.455 177.669 176.300 -0.143 0.000 1.224 34 D CA -0.050 53.870 54.000 -0.132 0.000 0.879 34 D CB 1.157 41.915 40.800 -0.070 0.000 1.057 34 D HN 0.646 nan 8.370 nan 0.000 0.491 35 T N 1.128 115.583 114.554 -0.165 0.000 2.915 35 T HA -0.161 4.153 4.350 -0.061 0.000 0.269 35 T C 1.414 175.998 174.700 -0.193 0.000 1.071 35 T CA 1.183 63.198 62.100 -0.142 0.000 1.132 35 T CB -0.351 68.443 68.868 -0.124 0.000 0.878 35 T HN 0.484 nan 8.240 nan 0.000 0.479 36 H N 0.379 119.466 119.070 0.029 0.000 2.482 36 H HA 0.185 4.704 4.556 -0.061 0.000 0.286 36 H C 2.399 177.733 175.328 0.010 0.000 1.017 36 H CA 1.473 57.534 56.048 0.022 0.000 1.322 36 H CB -0.001 29.768 29.762 0.012 0.000 1.426 36 H HN 0.333 nan 8.280 nan 0.000 0.546 37 T N 0.140 114.742 114.554 0.080 0.000 3.009 37 T HA 0.181 4.494 4.350 -0.061 0.000 0.258 37 T C 1.173 175.886 174.700 0.021 0.000 1.063 37 T CA 0.460 62.584 62.100 0.039 0.000 1.139 37 T CB -0.200 68.674 68.868 0.010 0.000 0.890 37 T HN 0.382 nan 8.240 nan 0.000 0.471 38 A N 2.243 125.068 122.820 0.008 0.000 2.540 38 A HA 0.274 4.557 4.320 -0.061 0.000 0.239 38 A C 0.539 178.148 177.584 0.041 0.000 1.061 38 A CA 0.087 52.143 52.037 0.031 0.000 0.758 38 A CB 0.145 19.191 19.000 0.077 0.000 0.991 38 A HN 0.043 nan 8.150 nan 0.000 0.502 39 K N 2.439 122.864 120.400 0.041 0.000 2.253 39 K HA 0.163 4.446 4.320 -0.061 0.000 0.277 39 K C -1.214 175.391 176.600 0.009 0.000 1.053 39 K CA -0.382 55.925 56.287 0.033 0.000 0.892 39 K CB 0.595 33.109 32.500 0.023 0.000 1.102 39 K HN 0.666 nan 8.250 nan 0.000 0.469 40 Y N 3.859 124.107 120.300 -0.087 0.000 2.587 40 Y HA 0.030 4.543 4.550 -0.061 0.000 0.344 40 Y C -0.314 175.538 175.900 -0.079 0.000 1.061 40 Y CA -0.175 57.846 58.100 -0.133 0.000 1.370 40 Y CB 0.323 38.694 38.460 -0.149 0.000 1.163 40 Y HN 0.462 nan 8.280 nan 0.000 0.527 41 D N 9.068 129.031 120.400 -0.728 0.000 2.349 41 D HA 0.286 4.890 4.640 -0.061 0.000 0.232 41 D C -2.190 173.615 176.300 -0.825 0.000 1.071 41 D CA -2.709 50.952 54.000 -0.565 0.000 0.832 41 D CB 1.860 42.503 40.800 -0.262 0.000 1.086 41 D HN 0.350 nan 8.370 nan 0.000 0.504 42 P HA 0.012 nan 4.420 nan 0.000 0.245 42 P C 0.721 177.922 177.300 -0.165 0.000 1.206 42 P CA 0.294 63.173 63.100 -0.369 0.000 0.781 42 P CB 0.107 31.777 31.700 -0.051 0.000 0.994 43 S N -1.419 114.192 115.700 -0.149 0.000 2.631 43 S HA 0.129 4.563 4.470 -0.061 0.000 0.217 43 S C 0.532 175.100 174.600 -0.053 0.000 0.958 43 S CA -0.262 57.895 58.200 -0.071 0.000 0.920 43 S CB -0.788 62.382 63.200 -0.049 0.000 0.776 43 S HN -0.111 nan 8.310 nan 0.000 0.517 44 L N 2.771 123.946 121.223 -0.080 0.000 2.265 44 L HA 0.482 4.785 4.340 -0.061 0.000 0.288 44 L C 0.123 177.009 176.870 0.025 0.000 1.058 44 L CA -0.054 54.779 54.840 -0.011 0.000 0.809 44 L CB 0.986 43.021 42.059 -0.040 0.000 1.179 44 L HN 0.129 nan 8.230 nan 0.000 0.429 45 K N 4.547 124.982 120.400 0.058 0.000 2.107 45 K HA 0.448 4.732 4.320 -0.061 0.000 0.251 45 K C -2.246 174.420 176.600 0.111 0.000 1.012 45 K CA -1.429 54.889 56.287 0.052 0.000 0.920 45 K CB 0.026 32.539 32.500 0.021 0.000 1.033 45 K HN 0.332 nan 8.250 nan 0.000 0.478 46 P HA 0.066 nan 4.420 nan 0.000 0.274 46 P C -0.514 176.804 177.300 0.030 0.000 1.231 46 P CA -0.365 62.799 63.100 0.107 0.000 0.790 46 P CB 0.483 32.214 31.700 0.052 0.000 0.951 47 L N 1.072 122.292 121.223 -0.006 0.000 2.461 47 L HA 0.141 4.444 4.340 -0.061 0.000 0.272 47 L C 0.824 177.608 176.870 -0.143 0.000 1.197 47 L CA 0.615 55.357 54.840 -0.164 0.000 0.836 47 L CB 0.342 42.252 42.059 -0.248 0.000 1.105 47 L HN 0.388 nan 8.230 nan 0.000 0.477 48 S N 2.165 117.754 115.700 -0.184 0.000 2.653 48 S HA 0.416 4.849 4.470 -0.061 0.000 0.272 48 S C -0.672 173.785 174.600 -0.238 0.000 1.221 48 S CA -0.598 57.501 58.200 -0.169 0.000 1.149 48 S CB 0.697 63.823 63.200 -0.122 0.000 1.029 48 S HN 0.273 nan 8.310 nan 0.000 0.481 49 V N 4.505 124.245 119.914 -0.290 0.000 2.318 49 V HA 0.429 4.512 4.120 -0.061 0.000 0.271 49 V C 0.023 175.869 176.094 -0.413 0.000 1.030 49 V CA -0.546 61.461 62.300 -0.489 0.000 0.844 49 V CB 1.066 32.558 31.823 -0.552 0.000 1.015 49 V HN 0.780 nan 8.190 nan 0.000 0.460 50 S N 4.946 120.448 115.700 -0.330 0.000 2.475 50 S HA 0.455 4.888 4.470 -0.061 0.000 0.249 50 S C -0.237 174.394 174.600 0.051 0.000 1.298 50 S CA -0.379 57.748 58.200 -0.121 0.000 1.125 50 S CB 0.078 63.246 63.200 -0.053 0.000 1.054 50 S HN 0.661 nan 8.310 nan 0.000 0.484 51 Y N 1.420 121.719 120.300 -0.002 0.000 2.531 51 Y HA 0.122 4.637 4.550 -0.058 0.000 0.249 51 Y C 1.772 177.690 175.900 0.030 0.000 1.168 51 Y CA -1.545 56.565 58.100 0.018 0.000 1.226 51 Y CB -0.321 38.150 38.460 0.017 0.000 1.177 51 Y HN 0.535 nan 8.280 nan 0.000 0.527 52 D N -0.127 120.362 120.400 0.147 0.000 2.149 52 D HA -0.236 4.367 4.640 -0.061 0.000 0.198 52 D C 1.231 177.583 176.300 0.086 0.000 0.990 52 D CA 1.117 55.170 54.000 0.088 0.000 0.839 52 D CB 0.040 40.867 40.800 0.045 0.000 0.948 52 D HN 0.271 nan 8.370 nan 0.000 0.460 53 Q N 0.331 120.190 119.800 0.099 0.000 2.204 53 Q HA 0.383 4.687 4.340 -0.061 0.000 0.209 53 Q C -0.326 175.744 176.000 0.117 0.000 0.861 53 Q CA -0.259 55.597 55.803 0.088 0.000 0.971 53 Q CB 0.493 29.272 28.738 0.069 0.000 1.095 53 Q HN 0.356 nan 8.270 nan 0.000 0.486 54 A N -0.128 122.788 122.820 0.160 0.000 2.498 54 A HA 0.376 4.659 4.320 -0.061 0.000 0.239 54 A C -0.175 177.537 177.584 0.214 0.000 1.068 54 A CA 0.271 52.449 52.037 0.236 0.000 0.766 54 A CB 0.392 19.573 19.000 0.302 0.000 1.003 54 A HN 0.235 nan 8.150 nan 0.000 0.497 55 T N 2.235 116.942 114.554 0.255 0.000 2.934 55 T HA 0.449 4.762 4.350 -0.061 0.000 0.328 55 T C 0.033 174.712 174.700 -0.036 0.000 1.068 55 T CA -0.162 61.999 62.100 0.101 0.000 1.018 55 T CB 0.597 69.514 68.868 0.082 0.000 1.009 55 T HN 0.918 nan 8.240 nan 0.000 0.471 56 S N 3.415 118.947 115.700 -0.281 0.000 2.586 56 S HA 0.575 5.008 4.470 -0.061 0.000 0.274 56 S C 0.863 175.316 174.600 -0.246 0.000 1.281 56 S CA -0.890 56.945 58.200 -0.608 0.000 1.035 56 S CB 0.998 63.777 63.200 -0.701 0.000 0.962 56 S HN 0.574 nan 8.310 nan 0.000 0.512 57 L N 0.786 121.894 121.223 -0.192 0.000 2.519 57 L HA 0.396 4.700 4.340 -0.061 0.000 0.194 57 L C 0.750 177.607 176.870 -0.022 0.000 1.072 57 L CA -0.063 54.733 54.840 -0.073 0.000 0.845 57 L CB -0.066 41.970 42.059 -0.038 0.000 1.138 57 L HN 0.844 nan 8.230 nan 0.000 0.487 58 R N -0.674 119.813 120.500 -0.023 0.000 2.752 58 R HA 0.560 4.863 4.340 -0.061 0.000 0.277 58 R C -1.472 174.776 176.300 -0.086 0.000 1.024 58 R CA -0.661 55.445 56.100 0.010 0.000 0.866 58 R CB 1.535 31.824 30.300 -0.017 0.000 1.278 58 R HN -0.032 nan 8.270 nan 0.000 0.473 59 I N 1.150 121.620 120.570 -0.166 0.000 2.466 59 I HA 0.609 4.742 4.170 -0.061 0.000 0.289 59 I C -1.695 174.319 176.117 -0.170 0.000 1.026 59 I CA -1.314 59.812 61.300 -0.289 0.000 1.078 59 I CB 1.771 39.355 38.000 -0.694 0.000 1.249 59 I HN 0.683 nan 8.210 nan 0.000 0.429 60 L N 7.893 129.060 121.223 -0.093 0.000 2.370 60 L HA 0.573 4.876 4.340 -0.061 0.000 0.266 60 L C -1.234 175.641 176.870 0.008 0.000 1.002 60 L CA -0.374 54.436 54.840 -0.049 0.000 0.818 60 L CB 1.896 43.933 42.059 -0.037 0.000 1.325 60 L HN 0.593 nan 8.230 nan 0.000 0.418 61 N N 2.164 120.859 118.700 -0.009 0.000 2.485 61 N HA 0.165 4.868 4.740 -0.061 0.000 0.243 61 N C -0.330 175.165 175.510 -0.026 0.000 0.987 61 N CA -0.281 52.779 53.050 0.016 0.000 0.940 61 N CB 0.830 39.311 38.487 -0.009 0.000 1.122 61 N HN 0.818 nan 8.380 nan 0.000 0.509 62 N N 2.984 121.664 118.700 -0.034 0.000 2.280 62 N HA 0.147 4.851 4.740 -0.061 0.000 0.192 62 N C 1.083 176.363 175.510 -0.383 0.000 1.109 62 N CA 0.513 53.497 53.050 -0.110 0.000 0.855 62 N CB 0.230 38.717 38.487 -0.001 0.000 0.974 62 N HN 0.629 nan 8.380 nan 0.000 0.482 63 G N -0.235 108.382 108.800 -0.303 0.000 2.194 63 G HA2 -0.279 3.644 3.960 -0.061 0.000 0.236 63 G HA3 -0.279 3.644 3.960 -0.061 0.000 0.236 63 G C 0.588 175.331 174.900 -0.261 0.000 0.987 63 G CA 0.483 45.372 45.100 -0.352 0.000 0.635 63 G HN 0.572 nan 8.290 nan 0.000 0.520 64 H N -0.389 118.793 119.070 0.187 0.000 3.255 64 H HA 0.671 5.236 4.556 0.015 0.000 0.256 64 H C 1.147 176.619 175.328 0.239 0.000 1.049 64 H CA 1.166 57.397 56.048 0.306 0.000 1.202 64 H CB 0.881 30.779 29.762 0.226 0.000 1.497 64 H HN 1.407 nan 8.280 nan 0.000 0.503 65 A N 0.969 123.887 122.820 0.164 0.000 2.361 65 A HA 0.406 4.690 4.320 -0.061 0.000 0.297 65 A C -1.933 175.749 177.584 0.162 0.000 1.036 65 A CA -0.785 51.324 52.037 0.119 0.000 0.589 65 A CB -0.024 18.952 19.000 -0.040 0.000 1.418 65 A HN 0.127 nan 8.150 nan 0.000 0.539 66 F N 0.587 120.649 119.950 0.187 0.000 2.482 66 F HA 0.784 5.261 4.527 -0.083 0.000 0.331 66 F C -0.415 175.422 175.800 0.062 0.000 1.115 66 F CA -0.903 57.117 58.000 0.033 0.000 0.955 66 F CB 1.308 40.253 39.000 -0.091 0.000 1.136 66 F HN 0.503 nan 8.300 nan 0.000 0.452 67 N N 2.448 121.224 118.700 0.127 0.000 2.321 67 N HA 0.550 5.253 4.740 -0.061 0.000 0.299 67 N C -1.668 173.799 175.510 -0.073 0.000 1.048 67 N CA -0.944 52.125 53.050 0.031 0.000 0.836 67 N CB 2.795 41.296 38.487 0.023 0.000 1.269 67 N HN 0.438 nan 8.380 nan 0.000 0.486 68 V N 2.337 122.090 119.914 -0.267 0.000 2.328 68 V HA 0.202 4.285 4.120 -0.061 0.000 0.278 68 V C -0.086 175.892 176.094 -0.193 0.000 1.021 68 V CA -0.527 61.510 62.300 -0.438 0.000 0.838 68 V CB 0.873 32.083 31.823 -1.022 0.000 0.999 68 V HN 0.626 nan 8.190 nan 0.000 0.447 69 E N 4.293 124.422 120.200 -0.119 0.000 2.216 69 E HA 0.605 4.918 4.350 -0.061 0.000 0.279 69 E C -1.323 175.268 176.600 -0.015 0.000 0.997 69 E CA -0.343 56.070 56.400 0.022 0.000 0.817 69 E CB 1.594 31.289 29.700 -0.008 0.000 1.096 69 E HN 0.486 nan 8.360 nan 0.000 0.393 70 F N 0.615 120.556 119.950 -0.016 0.000 2.579 70 F HA 0.185 4.674 4.527 -0.063 0.000 0.324 70 F C 0.167 175.993 175.800 0.043 0.000 1.058 70 F CA -1.301 56.711 58.000 0.019 0.000 0.944 70 F CB 1.245 40.252 39.000 0.010 0.000 1.245 70 F HN 0.303 nan 8.300 nan 0.000 0.477 71 D N 1.268 121.810 120.400 0.237 0.000 2.336 71 D HA 0.119 4.723 4.640 -0.061 0.000 0.249 71 D C -0.338 176.081 176.300 0.199 0.000 1.213 71 D CA -0.306 53.798 54.000 0.173 0.000 0.870 71 D CB 0.364 41.234 40.800 0.118 0.000 1.076 71 D HN 0.495 nan 8.370 nan 0.000 0.483 72 D N 1.627 122.169 120.400 0.236 0.000 2.895 72 D HA -0.007 4.597 4.640 -0.061 0.000 0.258 72 D C 0.416 176.906 176.300 0.316 0.000 1.311 72 D CA -0.353 53.819 54.000 0.286 0.000 0.843 72 D CB -0.218 40.879 40.800 0.495 0.000 1.055 72 D HN 0.192 nan 8.370 nan 0.000 0.486 73 S N -1.212 114.609 115.700 0.202 0.000 2.535 73 S HA 0.127 4.560 4.470 -0.061 0.000 0.214 73 S C 0.641 175.318 174.600 0.129 0.000 0.980 73 S CA -0.171 58.133 58.200 0.174 0.000 0.907 73 S CB 0.223 63.497 63.200 0.123 0.000 0.790 73 S HN 0.283 nan 8.310 nan 0.000 0.510 74 Q N 0.114 119.975 119.800 0.102 0.000 2.482 74 Q HA 0.304 4.607 4.340 -0.061 0.000 0.286 74 Q C -2.020 173.996 176.000 0.027 0.000 1.007 74 Q CA -0.843 54.994 55.803 0.058 0.000 0.801 74 Q CB 1.278 30.047 28.738 0.053 0.000 1.455 74 Q HN 0.034 nan 8.270 nan 0.000 0.398 75 D N 1.770 122.170 120.400 0.001 0.000 2.597 75 D HA 0.049 4.652 4.640 -0.061 0.000 0.228 75 D C 0.261 176.571 176.300 0.017 0.000 1.120 75 D CA 0.582 54.571 54.000 -0.019 0.000 1.083 75 D CB 0.329 41.108 40.800 -0.034 0.000 1.116 75 D HN 0.269 nan 8.370 nan 0.000 0.487 76 K N 0.349 120.773 120.400 0.040 0.000 2.141 76 K HA 0.233 4.516 4.320 -0.061 0.000 0.202 76 K C 0.634 177.294 176.600 0.101 0.000 1.045 76 K CA 0.348 56.678 56.287 0.072 0.000 0.971 76 K CB 0.594 33.150 32.500 0.094 0.000 0.795 76 K HN 0.151 nan 8.250 nan 0.000 0.459 77 A N 1.987 124.870 122.820 0.106 0.000 2.360 77 A HA 0.477 4.761 4.320 -0.061 0.000 0.309 77 A C -0.523 177.192 177.584 0.217 0.000 1.311 77 A CA -0.671 51.484 52.037 0.197 0.000 0.805 77 A CB 0.543 19.564 19.000 0.035 0.000 1.144 77 A HN 0.046 nan 8.150 nan 0.000 0.486 78 V N 0.772 120.816 119.914 0.217 0.000 3.001 78 V HA 0.832 4.916 4.120 -0.061 0.000 0.314 78 V C -0.719 175.392 176.094 0.029 0.000 1.099 78 V CA -1.025 61.350 62.300 0.125 0.000 0.989 78 V CB 1.996 33.828 31.823 0.014 0.000 1.040 78 V HN 0.816 nan 8.190 nan 0.000 0.434 79 L N 2.940 124.141 121.223 -0.037 0.000 2.385 79 L HA 0.771 5.075 4.340 -0.061 0.000 0.273 79 L C -0.698 176.077 176.870 -0.158 0.000 0.990 79 L CA -0.380 54.321 54.840 -0.231 0.000 0.821 79 L CB 1.825 43.557 42.059 -0.544 0.000 1.279 79 L HN 1.169 nan 8.230 nan 0.000 0.412 80 K N 2.914 123.212 120.400 -0.170 0.000 2.428 80 K HA 0.846 5.129 4.320 -0.061 0.000 0.279 80 K C -0.117 176.397 176.600 -0.144 0.000 1.041 80 K CA -0.349 55.876 56.287 -0.105 0.000 0.887 80 K CB 1.376 33.845 32.500 -0.051 0.000 1.535 80 K HN 0.722 nan 8.250 nan 0.000 0.417 81 G N -0.683 108.058 108.800 -0.098 0.000 2.698 81 G HA2 0.178 4.101 3.960 -0.061 0.000 0.233 81 G HA3 0.178 4.101 3.960 -0.061 0.000 0.233 81 G C 0.544 175.362 174.900 -0.136 0.000 1.352 81 G CA 0.277 45.323 45.100 -0.091 0.000 0.879 81 G HN 1.819 nan 8.290 nan 0.000 0.567 82 G N -1.286 107.457 108.800 -0.096 0.000 2.528 82 G HA2 0.041 3.964 3.960 -0.061 0.000 0.262 82 G HA3 0.041 3.964 3.960 -0.061 0.000 0.262 82 G C -0.479 174.405 174.900 -0.028 0.000 1.200 82 G CA 1.277 46.317 45.100 -0.100 0.000 0.951 82 G HN 1.558 nan 8.290 nan 0.000 0.566 83 P HA 0.186 nan 4.420 nan 0.000 0.236 83 P C 1.041 178.311 177.300 -0.051 0.000 1.177 83 P CA 0.496 63.589 63.100 -0.010 0.000 0.773 83 P CB -0.034 31.679 31.700 0.022 0.000 0.878 84 L N 0.540 121.693 121.223 -0.116 0.000 2.452 84 L HA 0.262 4.565 4.340 -0.061 0.000 0.267 84 L C 0.362 177.239 176.870 0.012 0.000 1.188 84 L CA 0.224 55.013 54.840 -0.085 0.000 0.821 84 L CB 0.066 41.998 42.059 -0.211 0.000 1.102 84 L HN -0.184 nan 8.230 nan 0.000 0.470 85 D N 1.962 122.420 120.400 0.096 0.000 2.469 85 D HA 0.534 5.138 4.640 -0.061 0.000 0.251 85 D C 0.200 176.558 176.300 0.096 0.000 1.173 85 D CA 0.261 54.303 54.000 0.070 0.000 0.882 85 D CB 1.849 42.676 40.800 0.044 0.000 1.129 85 D HN 0.800 nan 8.370 nan 0.000 0.549 86 G N 1.661 110.491 108.800 0.049 0.000 2.592 86 G HA2 -0.123 3.800 3.960 -0.061 0.000 0.684 86 G HA3 -0.123 3.800 3.960 -0.061 0.000 0.684 86 G C -0.549 174.377 174.900 0.044 0.000 1.291 86 G CA -1.008 44.084 45.100 -0.013 0.000 0.891 86 G HN 0.321 nan 8.290 nan 0.000 0.544 87 T N 0.781 115.293 114.554 -0.071 0.000 2.799 87 T HA 0.605 4.918 4.350 -0.061 0.000 0.286 87 T C -0.912 173.691 174.700 -0.162 0.000 0.973 87 T CA 0.141 62.207 62.100 -0.056 0.000 1.035 87 T CB 1.107 69.915 68.868 -0.101 0.000 0.932 87 T HN 0.484 nan 8.240 nan 0.000 0.469 88 Y N 1.646 121.845 120.300 -0.169 0.000 2.341 88 Y HA 0.457 4.970 4.550 -0.063 0.000 0.338 88 Y C 0.801 176.601 175.900 -0.166 0.000 0.965 88 Y CA -1.050 56.946 58.100 -0.174 0.000 1.108 88 Y CB 1.309 39.681 38.460 -0.147 0.000 1.180 88 Y HN 0.367 nan 8.280 nan 0.000 0.458 89 R N 2.723 123.055 120.500 -0.280 0.000 2.312 89 R HA 0.383 4.686 4.340 -0.061 0.000 0.311 89 R C -0.939 175.245 176.300 -0.194 0.000 1.004 89 R CA -1.140 54.753 56.100 -0.346 0.000 0.902 89 R CB 1.278 31.065 30.300 -0.854 0.000 1.073 89 R HN 0.571 nan 8.270 nan 0.000 0.457 90 L N 4.102 125.260 121.223 -0.108 0.000 2.410 90 L HA 0.112 4.415 4.340 -0.061 0.000 0.273 90 L C 0.407 177.191 176.870 -0.144 0.000 1.152 90 L CA 0.879 55.507 54.840 -0.354 0.000 0.855 90 L CB 0.534 42.239 42.059 -0.592 0.000 1.129 90 L HN 0.803 nan 8.230 nan 0.000 0.463 91 I N 1.859 122.392 120.570 -0.062 0.000 4.197 91 I HA 0.185 4.319 4.170 -0.061 0.000 0.307 91 I C -0.486 175.675 176.117 0.075 0.000 1.236 91 I CA 0.016 61.390 61.300 0.124 0.000 1.321 91 I CB 0.372 38.507 38.000 0.224 0.000 1.309 91 I HN 0.912 nan 8.210 nan 0.000 0.450 92 Q N 0.509 120.298 119.800 -0.018 0.000 2.702 92 Q HA 0.398 4.701 4.340 -0.061 0.000 0.289 92 Q C -1.291 174.734 176.000 0.042 0.000 0.923 92 Q CA -0.762 55.075 55.803 0.056 0.000 0.787 92 Q CB 1.465 30.239 28.738 0.059 0.000 1.476 92 Q HN 0.131 nan 8.270 nan 0.000 0.402 93 F N -1.272 118.697 119.950 0.032 0.000 2.599 93 F HA 0.937 5.430 4.527 -0.056 0.000 0.311 93 F C -0.938 174.780 175.800 -0.137 0.000 1.076 93 F CA -0.588 57.308 58.000 -0.174 0.000 0.937 93 F CB 1.865 40.755 39.000 -0.184 0.000 1.282 93 F HN 0.872 nan 8.300 nan 0.000 0.460 94 H N -0.479 118.634 119.070 0.073 0.000 2.918 94 H HA 0.650 5.173 4.556 -0.055 0.000 0.303 94 H C -2.215 172.915 175.328 -0.329 0.000 1.380 94 H CA -1.133 54.829 56.048 -0.144 0.000 1.134 94 H CB 1.803 31.501 29.762 -0.107 0.000 1.842 94 H HN 0.667 nan 8.280 nan 0.000 0.533 95 F N -0.447 119.506 119.950 0.006 0.000 2.640 95 F HA 0.490 4.976 4.527 -0.069 0.000 0.324 95 F C -0.081 175.725 175.800 0.009 0.000 1.077 95 F CA -0.678 57.430 58.000 0.179 0.000 0.965 95 F CB 2.005 41.257 39.000 0.420 0.000 1.351 95 F HN 0.414 nan 8.300 nan 0.000 0.487 96 H N 0.403 119.844 119.070 0.617 0.000 2.744 96 H HA 0.279 4.801 4.556 -0.056 0.000 0.339 96 H C -1.602 174.039 175.328 0.523 0.000 1.004 96 H CA -0.908 55.323 56.048 0.304 0.000 1.257 96 H CB 1.653 31.587 29.762 0.286 0.000 1.552 96 H HN 0.800 nan 8.280 nan 0.000 0.522 97 W N 2.188 123.753 121.300 0.441 0.000 2.992 97 W HA 0.749 5.360 4.660 -0.082 0.000 0.342 97 W C -0.470 176.279 176.519 0.383 0.000 1.176 97 W CA -1.393 56.169 57.345 0.361 0.000 1.118 97 W CB 0.579 30.272 29.460 0.389 0.000 1.457 97 W HN 0.620 nan 8.180 nan 0.000 0.573 98 G N -0.232 108.849 108.800 0.468 0.000 2.601 98 G HA2 0.419 4.342 3.960 -0.061 0.000 0.317 98 G HA3 0.419 4.342 3.960 -0.061 0.000 0.317 98 G C 0.290 175.410 174.900 0.366 0.000 1.246 98 G CA -0.420 44.926 45.100 0.411 0.000 1.012 98 G HN 0.788 nan 8.290 nan 0.000 0.494 99 S N -1.231 114.650 115.700 0.301 0.000 2.425 99 S HA 0.198 4.631 4.470 -0.061 0.000 0.225 99 S C 0.838 175.545 174.600 0.179 0.000 1.024 99 S CA 0.313 58.651 58.200 0.231 0.000 0.951 99 S CB -0.126 63.188 63.200 0.190 0.000 0.796 99 S HN 0.215 nan 8.310 nan 0.000 0.498 100 L N 1.344 122.666 121.223 0.165 0.000 2.256 100 L HA 0.518 4.821 4.340 -0.061 0.000 0.261 100 L C 0.349 177.276 176.870 0.096 0.000 1.022 100 L CA -0.377 54.529 54.840 0.110 0.000 0.828 100 L CB 0.907 43.020 42.059 0.091 0.000 1.374 100 L HN -0.001 nan 8.230 nan 0.000 0.436 101 D N 0.437 120.871 120.400 0.057 0.000 2.347 101 D HA -0.008 4.596 4.640 -0.061 0.000 0.215 101 D C 1.618 177.924 176.300 0.011 0.000 0.976 101 D CA 0.745 54.767 54.000 0.036 0.000 0.884 101 D CB 0.303 41.114 40.800 0.018 0.000 0.915 101 D HN 0.791 nan 8.370 nan 0.000 0.526 102 G N 0.089 108.891 108.800 0.004 0.000 2.985 102 G HA2 0.017 3.940 3.960 -0.061 0.000 0.209 102 G HA3 0.017 3.940 3.960 -0.061 0.000 0.209 102 G C 0.420 175.276 174.900 -0.073 0.000 1.165 102 G CA -0.026 45.051 45.100 -0.038 0.000 0.776 102 G HN 0.341 nan 8.290 nan 0.000 0.541 103 Q N -3.537 116.232 119.800 -0.053 0.000 2.575 103 Q HA 0.604 4.907 4.340 -0.061 0.000 0.290 103 Q C 0.059 175.975 176.000 -0.140 0.000 0.963 103 Q CA -0.544 55.152 55.803 -0.179 0.000 0.783 103 Q CB 1.427 30.107 28.738 -0.097 0.000 1.467 103 Q HN 0.355 nan 8.270 nan 0.000 0.402 104 G N 0.600 109.111 108.800 -0.482 0.000 3.675 104 G HA2 -0.152 3.771 3.960 -0.061 0.000 0.206 104 G HA3 -0.152 3.771 3.960 -0.061 0.000 0.206 104 G C 0.020 174.826 174.900 -0.157 0.000 1.086 104 G CA 0.023 45.004 45.100 -0.199 0.000 0.894 104 G HN 1.166 nan 8.290 nan 0.000 0.412 105 S N 0.808 116.454 115.700 -0.090 0.000 2.579 105 S HA 0.506 4.940 4.470 -0.061 0.000 0.275 105 S C 0.841 175.430 174.600 -0.018 0.000 1.345 105 S CA 0.754 59.039 58.200 0.142 0.000 1.031 105 S CB 1.925 65.338 63.200 0.355 0.000 0.892 105 S HN 0.443 nan 8.310 nan 0.000 0.529 106 E N 0.936 121.240 120.200 0.174 0.000 2.079 106 E HA 0.027 4.340 4.350 -0.061 0.000 0.191 106 E C -0.103 176.506 176.600 0.015 0.000 0.961 106 E CA 0.525 56.978 56.400 0.090 0.000 0.823 106 E CB -0.124 29.607 29.700 0.050 0.000 0.789 106 E HN 0.777 nan 8.360 nan 0.000 0.459 107 H N 0.623 119.794 119.070 0.168 0.000 2.562 107 H HA 0.164 4.683 4.556 -0.062 0.000 0.352 107 H C 0.052 175.507 175.328 0.212 0.000 1.125 107 H CA 0.338 56.485 56.048 0.164 0.000 1.379 107 H CB 1.091 30.977 29.762 0.206 0.000 1.464 107 H HN 0.014 nan 8.280 nan 0.000 0.563 108 T N -0.898 113.749 114.554 0.155 0.000 2.916 108 T HA 0.629 4.942 4.350 -0.061 0.000 0.292 108 T C -0.906 173.748 174.700 -0.078 0.000 1.055 108 T CA -0.994 61.089 62.100 -0.029 0.000 1.009 108 T CB 1.233 70.039 68.868 -0.102 0.000 1.118 108 T HN 0.268 nan 8.240 nan 0.000 0.497 109 V N 2.344 122.166 119.914 -0.154 0.000 2.349 109 V HA 0.361 4.445 4.120 -0.061 0.000 0.284 109 V C -0.544 175.468 176.094 -0.137 0.000 1.014 109 V CA -0.699 61.500 62.300 -0.169 0.000 0.826 109 V CB 0.706 32.485 31.823 -0.073 0.000 1.009 109 V HN 1.114 nan 8.190 nan 0.000 0.431 110 D N 4.565 124.886 120.400 -0.132 0.000 2.708 110 D HA -0.172 4.431 4.640 -0.061 0.000 0.236 110 D C 1.012 177.261 176.300 -0.085 0.000 1.146 110 D CA 0.916 54.869 54.000 -0.079 0.000 0.662 110 D CB -0.431 40.351 40.800 -0.030 0.000 1.059 110 D HN 0.802 nan 8.370 nan 0.000 0.428 111 K N -2.613 117.724 120.400 -0.105 0.000 3.500 111 K HA -0.253 4.030 4.320 -0.061 0.000 0.313 111 K C 0.509 177.024 176.600 -0.140 0.000 1.338 111 K CA 1.309 57.533 56.287 -0.105 0.000 0.963 111 K CB -1.345 31.109 32.500 -0.077 0.000 1.267 111 K HN 0.633 nan 8.250 nan 0.000 0.448 112 K N 2.191 122.482 120.400 -0.182 0.000 2.234 112 K HA 0.216 4.500 4.320 -0.061 0.000 0.282 112 K C -0.516 175.873 176.600 -0.351 0.000 1.039 112 K CA -0.285 55.838 56.287 -0.274 0.000 0.928 112 K CB 0.677 32.979 32.500 -0.330 0.000 1.039 112 K HN -0.042 nan 8.250 nan 0.000 0.470 113 K N 3.463 123.650 120.400 -0.356 0.000 2.182 113 K HA 0.241 4.525 4.320 -0.061 0.000 0.262 113 K C -1.023 175.341 176.600 -0.392 0.000 0.957 113 K CA -0.722 55.368 56.287 -0.328 0.000 0.842 113 K CB 1.081 33.402 32.500 -0.299 0.000 1.099 113 K HN 0.382 nan 8.250 nan 0.000 0.438 114 Y N 0.020 120.187 120.300 -0.223 0.000 2.488 114 Y HA 0.232 4.745 4.550 -0.062 0.000 0.325 114 Y C 1.462 177.335 175.900 -0.045 0.000 1.204 114 Y CA -0.340 57.687 58.100 -0.122 0.000 1.229 114 Y CB 1.335 39.741 38.460 -0.090 0.000 1.274 114 Y HN 0.775 nan 8.280 nan 0.000 0.493 115 A N 1.295 124.230 122.820 0.192 0.000 1.908 115 A HA 0.243 4.526 4.320 -0.061 0.000 0.218 115 A C 0.873 178.574 177.584 0.196 0.000 1.181 115 A CA 1.968 54.086 52.037 0.134 0.000 0.627 115 A CB -0.595 18.463 19.000 0.098 0.000 0.818 115 A HN 0.801 nan 8.150 nan 0.000 0.445 116 A N -2.110 120.872 122.820 0.270 0.000 2.581 116 A HA 0.674 4.957 4.320 -0.061 0.000 0.290 116 A C -0.977 176.858 177.584 0.419 0.000 1.119 116 A CA -0.101 52.162 52.037 0.377 0.000 0.670 116 A CB 0.788 20.025 19.000 0.395 0.000 1.280 116 A HN 0.269 nan 8.150 nan 0.000 0.425 117 E N -0.134 120.344 120.200 0.463 0.000 2.304 117 E HA 0.501 4.814 4.350 -0.061 0.000 0.277 117 E C -2.083 174.620 176.600 0.171 0.000 0.898 117 E CA -0.655 55.930 56.400 0.308 0.000 0.764 117 E CB 1.805 31.660 29.700 0.259 0.000 1.216 117 E HN 0.705 nan 8.360 nan 0.000 0.419 118 L N 4.768 126.000 121.223 0.015 0.000 2.275 118 L HA 0.430 4.733 4.340 -0.061 0.000 0.288 118 L C -1.512 175.226 176.870 -0.220 0.000 1.046 118 L CA -0.093 54.588 54.840 -0.266 0.000 0.805 118 L CB 0.743 42.679 42.059 -0.205 0.000 1.193 118 L HN 0.632 nan 8.230 nan 0.000 0.426 119 H N 5.362 124.316 119.070 -0.193 0.000 2.505 119 H HA 0.529 5.047 4.556 -0.062 0.000 0.338 119 H C -1.003 174.157 175.328 -0.279 0.000 1.057 119 H CA -0.821 55.144 56.048 -0.138 0.000 1.202 119 H CB 1.563 31.328 29.762 0.004 0.000 1.466 119 H HN 0.508 nan 8.280 nan 0.000 0.499 120 L N 4.479 125.699 121.223 -0.006 0.000 2.277 120 L HA 0.303 4.606 4.340 -0.061 0.000 0.284 120 L C -0.583 176.223 176.870 -0.107 0.000 1.028 120 L CA -0.751 54.045 54.840 -0.073 0.000 0.835 120 L CB 1.165 43.230 42.059 0.011 0.000 1.215 120 L HN 0.369 nan 8.230 nan 0.000 0.425 121 V N 2.364 122.175 119.914 -0.173 0.000 2.465 121 V HA 0.414 4.498 4.120 -0.061 0.000 0.279 121 V C -0.476 175.516 176.094 -0.170 0.000 1.045 121 V CA -0.627 61.651 62.300 -0.036 0.000 0.938 121 V CB 0.963 32.858 31.823 0.121 0.000 0.986 121 V HN 0.636 nan 8.190 nan 0.000 0.467 122 H N 2.717 121.878 119.070 0.151 0.000 2.895 122 H HA 0.659 5.179 4.556 -0.059 0.000 0.373 122 H C -0.914 174.660 175.328 0.410 0.000 1.174 122 H CA -0.812 55.352 56.048 0.193 0.000 1.144 122 H CB 1.543 31.372 29.762 0.111 0.000 1.793 122 H HN 0.803 nan 8.280 nan 0.000 0.551 123 W N 0.826 122.365 121.300 0.399 0.000 2.736 123 W HA 0.430 5.052 4.660 -0.062 0.000 0.335 123 W C -0.702 175.819 176.519 0.005 0.000 1.059 123 W CA -0.899 56.602 57.345 0.259 0.000 1.226 123 W CB 1.005 30.637 29.460 0.286 0.000 1.416 123 W HN 0.470 nan 8.180 nan 0.000 0.505 124 N N 3.490 122.161 118.700 -0.049 0.000 2.423 124 N HA -0.021 4.683 4.740 -0.061 0.000 0.275 124 N C 0.749 176.188 175.510 -0.118 0.000 1.283 124 N CA 0.637 53.356 53.050 -0.551 0.000 0.932 124 N CB 0.664 38.897 38.487 -0.424 0.000 1.185 124 N HN 0.531 nan 8.380 nan 0.000 0.483 128 Y N 1.969 122.295 120.300 0.044 0.000 2.583 128 Y HA 0.220 4.734 4.550 -0.061 0.000 0.293 128 Y C 2.018 177.968 175.900 0.084 0.000 1.157 128 Y CA 1.300 59.432 58.100 0.053 0.000 1.315 128 Y CB 0.194 38.671 38.460 0.027 0.000 1.021 128 Y HN 0.514 nan 8.280 nan 0.000 0.536 129 G N 0.413 109.384 108.800 0.284 0.000 2.708 129 G HA2 -0.355 3.568 3.960 -0.061 0.000 0.229 129 G HA3 -0.355 3.568 3.960 -0.061 0.000 0.229 129 G C -0.066 174.924 174.900 0.151 0.000 1.236 129 G CA 0.640 45.884 45.100 0.240 0.000 0.749 129 G HN 0.544 nan 8.290 nan 0.000 0.515 130 D N -1.980 118.327 120.400 -0.156 0.000 2.583 130 D HA 0.588 5.191 4.640 -0.061 0.000 0.248 130 D C 0.614 176.425 176.300 -0.815 0.000 1.209 130 D CA -0.337 53.246 54.000 -0.695 0.000 0.848 130 D CB 0.234 40.844 40.800 -0.316 0.000 1.431 130 D HN 0.245 nan 8.370 nan 0.000 0.436 131 F N 1.307 120.481 119.950 -1.292 0.000 2.091 131 F HA -0.002 4.491 4.527 -0.056 0.000 0.299 131 F C 2.261 177.852 175.800 -0.349 0.000 1.103 131 F CA 2.568 60.076 58.000 -0.819 0.000 1.228 131 F CB -0.526 38.073 39.000 -0.669 0.000 0.984 131 F HN 0.552 nan 8.300 nan 0.000 0.477 132 G N 0.141 108.825 108.800 -0.194 0.000 2.485 132 G HA2 -0.267 3.657 3.960 -0.061 0.000 0.221 132 G HA3 -0.267 3.657 3.960 -0.061 0.000 0.221 132 G C 1.722 176.492 174.900 -0.217 0.000 1.115 132 G CA 0.925 45.928 45.100 -0.162 0.000 0.751 132 G HN 0.241 nan 8.290 nan 0.000 0.567 133 K N 0.330 120.601 120.400 -0.214 0.000 2.284 133 K HA 0.299 4.582 4.320 -0.061 0.000 0.198 133 K C 2.737 179.156 176.600 -0.302 0.000 1.048 133 K CA 0.796 56.977 56.287 -0.178 0.000 0.987 133 K CB -0.161 32.304 32.500 -0.059 0.000 0.800 133 K HN 0.251 nan 8.250 nan 0.000 0.486 134 A N 1.497 124.126 122.820 -0.318 0.000 1.929 134 A HA -0.095 4.189 4.320 -0.061 0.000 0.216 134 A C 2.087 179.407 177.584 -0.440 0.000 1.176 134 A CA 1.521 53.331 52.037 -0.379 0.000 0.628 134 A CB -0.649 18.296 19.000 -0.092 0.000 0.816 134 A HN 0.120 nan 8.150 nan 0.000 0.444 135 V N -2.529 117.093 119.914 -0.487 0.000 3.383 135 V HA -0.092 3.992 4.120 -0.061 0.000 0.272 135 V C 1.216 177.147 176.094 -0.273 0.000 1.181 135 V CA 1.729 63.792 62.300 -0.395 0.000 1.171 135 V CB -1.049 30.504 31.823 -0.450 0.000 0.800 135 V HN 0.620 nan 8.190 nan 0.000 0.515 136 Q N -0.064 119.556 119.800 -0.300 0.000 2.198 136 Q HA 0.307 4.611 4.340 -0.061 0.000 0.209 136 Q C -0.180 175.660 176.000 -0.267 0.000 0.848 136 Q CA -0.064 55.601 55.803 -0.230 0.000 0.974 136 Q CB 0.563 29.186 28.738 -0.192 0.000 1.115 136 Q HN 0.639 nan 8.270 nan 0.000 0.494 137 Q N 0.158 119.748 119.800 -0.350 0.000 2.394 137 Q HA 0.239 4.542 4.340 -0.061 0.000 0.273 137 Q C -2.044 173.851 176.000 -0.176 0.000 1.089 137 Q CA -2.065 53.531 55.803 -0.346 0.000 0.812 137 Q CB 1.706 29.955 28.738 -0.816 0.000 1.353 137 Q HN -0.100 nan 8.270 nan 0.000 0.438 138 P HA -0.116 nan 4.420 nan 0.000 0.223 138 P C 0.211 177.524 177.300 0.022 0.000 1.151 138 P CA 1.289 64.379 63.100 -0.016 0.000 0.787 138 P CB 0.392 32.098 31.700 0.010 0.000 0.788 139 D N -1.521 118.916 120.400 0.062 0.000 2.696 139 D HA 0.134 4.738 4.640 -0.061 0.000 0.269 139 D C 1.546 177.998 176.300 0.254 0.000 1.319 139 D CA -0.515 53.582 54.000 0.162 0.000 0.826 139 D CB -0.872 40.047 40.800 0.199 0.000 1.086 139 D HN -0.015 nan 8.370 nan 0.000 0.481 140 G N 0.462 109.314 108.800 0.087 0.000 2.418 140 G HA2 0.036 3.959 3.960 -0.061 0.000 0.217 140 G HA3 0.036 3.959 3.960 -0.061 0.000 0.217 140 G C 0.710 175.732 174.900 0.203 0.000 1.158 140 G CA 0.499 45.614 45.100 0.025 0.000 0.771 140 G HN 0.318 nan 8.290 nan 0.000 0.545 141 L N -0.767 120.575 121.223 0.200 0.000 2.301 141 L HA 0.749 5.053 4.340 -0.061 0.000 0.264 141 L C -0.669 176.264 176.870 0.105 0.000 1.016 141 L CA -1.157 53.834 54.840 0.252 0.000 0.821 141 L CB 2.455 44.567 42.059 0.088 0.000 1.346 141 L HN 0.073 nan 8.230 nan 0.000 0.429 142 A N 1.521 124.330 122.820 -0.018 0.000 2.446 142 A HA 0.712 4.995 4.320 -0.061 0.000 0.282 142 A C -1.189 176.251 177.584 -0.239 0.000 1.102 142 A CA -0.393 51.408 52.037 -0.393 0.000 0.737 142 A CB 1.399 19.840 19.000 -0.932 0.000 1.212 142 A HN 0.312 nan 8.150 nan 0.000 0.434 143 V N 3.230 122.848 119.914 -0.492 0.000 2.513 143 V HA 0.472 4.555 4.120 -0.061 0.000 0.299 143 V C -0.101 175.771 176.094 -0.370 0.000 1.035 143 V CA -0.625 61.372 62.300 -0.505 0.000 0.889 143 V CB 1.827 32.963 31.823 -1.145 0.000 0.988 143 V HN 0.813 nan 8.190 nan 0.000 0.440 144 L N 3.866 125.040 121.223 -0.081 0.000 2.265 144 L HA 0.688 4.991 4.340 -0.061 0.000 0.289 144 L C 0.571 177.526 176.870 0.142 0.000 1.033 144 L CA -0.189 54.657 54.840 0.010 0.000 0.814 144 L CB 1.001 43.101 42.059 0.068 0.000 1.203 144 L HN 0.845 nan 8.230 nan 0.000 0.423 145 G N 6.243 115.168 108.800 0.207 0.000 2.332 145 G HA2 0.603 4.526 3.960 -0.061 0.000 0.310 145 G HA3 0.603 4.526 3.960 -0.061 0.000 0.310 145 G C -0.713 174.152 174.900 -0.058 0.000 1.123 145 G CA -0.384 44.869 45.100 0.255 0.000 0.873 145 G HN 0.568 nan 8.290 nan 0.000 0.460 146 I N 1.917 122.427 120.570 -0.099 0.000 2.512 146 I HA 0.281 4.415 4.170 -0.061 0.000 0.287 146 I C -0.903 175.132 176.117 -0.137 0.000 1.069 146 I CA -0.650 60.561 61.300 -0.149 0.000 1.056 146 I CB 2.010 39.990 38.000 -0.034 0.000 1.229 146 I HN 0.232 nan 8.210 nan 0.000 0.429 147 F N 6.023 125.945 119.950 -0.047 0.000 2.389 147 F HA 0.470 4.960 4.527 -0.062 0.000 0.337 147 F C -0.078 175.651 175.800 -0.118 0.000 1.112 147 F CA -0.526 57.357 58.000 -0.196 0.000 1.192 147 F CB 0.726 39.275 39.000 -0.752 0.000 1.185 147 F HN 0.151 nan 8.300 nan 0.000 0.552 148 L N 3.045 124.387 121.223 0.197 0.000 2.356 148 L HA 0.460 4.763 4.340 -0.061 0.000 0.277 148 L C -0.442 176.547 176.870 0.199 0.000 0.996 148 L CA -0.837 54.103 54.840 0.167 0.000 0.822 148 L CB 1.887 44.049 42.059 0.171 0.000 1.256 148 L HN 0.595 nan 8.230 nan 0.000 0.413 149 K N 1.646 122.149 120.400 0.170 0.000 2.281 149 K HA 0.811 5.094 4.320 -0.061 0.000 0.242 149 K C -1.049 175.602 176.600 0.085 0.000 0.971 149 K CA -0.970 55.431 56.287 0.189 0.000 0.834 149 K CB 1.992 34.635 32.500 0.238 0.000 1.181 149 K HN 0.130 nan 8.250 nan 0.000 0.435 150 V N 1.742 121.691 119.914 0.058 0.000 2.408 150 V HA 0.433 4.517 4.120 -0.061 0.000 0.267 150 V C 0.435 176.541 176.094 0.020 0.000 1.047 150 V CA 0.651 62.961 62.300 0.017 0.000 0.937 150 V CB 0.262 32.087 31.823 0.004 0.000 0.999 150 V HN 1.059 nan 8.190 nan 0.000 0.472 151 G N 3.773 112.581 108.800 0.012 0.000 3.046 151 G HA2 0.303 4.226 3.960 -0.061 0.000 0.137 151 G HA3 0.303 4.226 3.960 -0.061 0.000 0.137 151 G C -0.414 174.489 174.900 0.006 0.000 1.207 151 G CA -0.230 44.879 45.100 0.014 0.000 1.218 151 G HN 0.518 nan 8.290 nan 0.000 0.625 152 S N 0.673 116.380 115.700 0.012 0.000 2.580 152 S HA 0.600 5.034 4.470 -0.061 0.000 0.274 152 S C 0.674 175.280 174.600 0.010 0.000 1.329 152 S CA 0.160 58.365 58.200 0.010 0.000 1.036 152 S CB 1.307 64.515 63.200 0.013 0.000 0.919 152 S HN 1.163 nan 8.310 nan 0.000 0.515 153 A N 1.898 124.722 122.820 0.008 0.000 2.483 153 A HA 0.310 4.593 4.320 -0.061 0.000 0.238 153 A C 0.280 177.878 177.584 0.024 0.000 1.070 153 A CA -0.019 52.024 52.037 0.010 0.000 0.770 153 A CB -0.064 18.942 19.000 0.010 0.000 1.008 153 A HN 0.579 nan 8.150 nan 0.000 0.497 154 K N 3.406 123.826 120.400 0.033 0.000 2.299 154 K HA 0.408 4.691 4.320 -0.061 0.000 0.268 154 K C -2.079 174.564 176.600 0.072 0.000 1.075 154 K CA -2.301 54.020 56.287 0.056 0.000 0.936 154 K CB 1.007 33.551 32.500 0.074 0.000 1.228 154 K HN 0.311 nan 8.250 nan 0.000 0.454 155 P HA -0.130 nan 4.420 nan 0.000 0.216 155 P C 1.007 178.366 177.300 0.098 0.000 1.153 155 P CA 1.296 64.435 63.100 0.066 0.000 0.858 155 P CB 0.123 31.850 31.700 0.045 0.000 0.789 156 G N -0.826 108.037 108.800 0.105 0.000 2.625 156 G HA2 -0.153 3.770 3.960 -0.061 0.000 0.214 156 G HA3 -0.153 3.770 3.960 -0.061 0.000 0.214 156 G C 1.276 176.350 174.900 0.290 0.000 1.132 156 G CA 0.175 45.359 45.100 0.140 0.000 0.782 156 G HN 0.261 nan 8.290 nan 0.000 0.538 157 L N -0.699 120.686 121.223 0.269 0.000 2.556 157 L HA 0.359 4.662 4.340 -0.061 0.000 0.226 157 L C 2.427 179.455 176.870 0.264 0.000 1.089 157 L CA 0.764 55.801 54.840 0.328 0.000 0.864 157 L CB 0.181 42.380 42.059 0.234 0.000 1.067 157 L HN 0.152 nan 8.230 nan 0.000 0.477 158 Q N 0.340 120.259 119.800 0.198 0.000 2.096 158 Q HA -0.244 4.059 4.340 -0.061 0.000 0.204 158 Q C 2.093 178.193 176.000 0.166 0.000 0.982 158 Q CA 1.965 57.852 55.803 0.140 0.000 0.850 158 Q CB -0.061 28.736 28.738 0.099 0.000 0.901 158 Q HN 0.433 nan 8.270 nan 0.000 0.422 159 K N -0.993 119.561 120.400 0.256 0.000 2.063 159 K HA -0.144 4.140 4.320 -0.061 0.000 0.208 159 K C 1.956 178.740 176.600 0.307 0.000 1.048 159 K CA 1.577 58.037 56.287 0.289 0.000 0.928 159 K CB -0.186 32.543 32.500 0.382 0.000 0.713 159 K HN 0.101 nan 8.250 nan 0.000 0.442 160 V N 0.843 120.920 119.914 0.272 0.000 2.295 160 V HA -0.223 3.860 4.120 -0.061 0.000 0.246 160 V C 2.270 178.263 176.094 -0.168 0.000 1.049 160 V CA 1.488 63.790 62.300 0.003 0.000 1.024 160 V CB -0.365 31.488 31.823 0.051 0.000 0.648 160 V HN 0.092 nan 8.190 nan 0.000 0.447 161 V N 0.418 120.304 119.914 -0.047 0.000 2.332 161 V HA -0.276 3.808 4.120 -0.061 0.000 0.248 161 V C 2.259 178.294 176.094 -0.098 0.000 1.055 161 V CA 2.273 64.527 62.300 -0.076 0.000 1.038 161 V CB -0.681 31.151 31.823 0.014 0.000 0.651 161 V HN 0.598 nan 8.190 nan 0.000 0.450 162 D N -0.598 119.780 120.400 -0.037 0.000 2.149 162 D HA -0.097 4.506 4.640 -0.061 0.000 0.201 162 D C 2.008 178.266 176.300 -0.071 0.000 0.972 162 D CA 1.159 55.140 54.000 -0.033 0.000 0.835 162 D CB -0.167 40.644 40.800 0.018 0.000 0.966 162 D HN 0.373 nan 8.370 nan 0.000 0.476 163 V N 1.101 120.957 119.914 -0.096 0.000 3.141 163 V HA -0.078 4.005 4.120 -0.061 0.000 0.265 163 V C 2.108 178.047 176.094 -0.258 0.000 1.126 163 V CA 0.532 62.744 62.300 -0.146 0.000 1.141 163 V CB -0.413 31.328 31.823 -0.136 0.000 0.743 163 V HN 0.147 nan 8.190 nan 0.000 0.492 164 L N -0.484 120.546 121.223 -0.321 0.000 2.131 164 L HA -0.154 4.149 4.340 -0.061 0.000 0.210 164 L C 2.316 179.049 176.870 -0.228 0.000 1.092 164 L CA 1.713 56.330 54.840 -0.371 0.000 0.759 164 L CB -0.764 41.033 42.059 -0.437 0.000 0.903 164 L HN 0.322 nan 8.230 nan 0.000 0.435 165 D N -0.207 120.097 120.400 -0.160 0.000 2.190 165 D HA -0.151 4.452 4.640 -0.061 0.000 0.200 165 D C 2.296 178.536 176.300 -0.101 0.000 0.992 165 D CA 1.310 55.246 54.000 -0.107 0.000 0.854 165 D CB 0.092 40.847 40.800 -0.076 0.000 0.936 165 D HN 0.221 nan 8.370 nan 0.000 0.462 166 S N 0.002 115.631 115.700 -0.118 0.000 2.436 166 S HA -0.023 4.410 4.470 -0.061 0.000 0.228 166 S C 1.718 176.250 174.600 -0.113 0.000 1.014 166 S CA 0.318 58.456 58.200 -0.104 0.000 0.950 166 S CB 0.141 63.279 63.200 -0.104 0.000 0.784 166 S HN 0.465 nan 8.310 nan 0.000 0.504 167 I N -1.516 118.964 120.570 -0.150 0.000 3.569 167 I HA 0.451 4.585 4.170 -0.061 0.000 0.334 167 I C 1.074 177.124 176.117 -0.112 0.000 1.570 167 I CA -0.441 60.778 61.300 -0.134 0.000 1.082 167 I CB 0.252 38.147 38.000 -0.176 0.000 1.323 167 I HN -0.111 nan 8.210 nan 0.000 0.489 168 K N 1.975 122.317 120.400 -0.097 0.000 2.107 168 K HA -0.151 4.133 4.320 -0.061 0.000 0.211 168 K C 0.842 177.412 176.600 -0.050 0.000 1.049 168 K CA 2.174 58.417 56.287 -0.074 0.000 0.927 168 K CB -0.077 32.389 32.500 -0.057 0.000 0.714 168 K HN 0.711 nan 8.250 nan 0.000 0.452 169 T N -1.702 112.827 114.554 -0.042 0.000 2.918 169 T HA 0.237 4.551 4.350 -0.061 0.000 0.286 169 T C -0.644 174.037 174.700 -0.031 0.000 1.026 169 T CA -1.121 60.963 62.100 -0.028 0.000 1.031 169 T CB 1.848 70.704 68.868 -0.020 0.000 1.046 169 T HN 0.134 nan 8.240 nan 0.000 0.479 170 K N 0.526 120.910 120.400 -0.026 0.000 2.472 170 K HA 0.325 4.609 4.320 -0.061 0.000 0.280 170 K C 1.304 177.877 176.600 -0.045 0.000 1.028 170 K CA 1.201 57.459 56.287 -0.048 0.000 1.045 170 K CB -0.665 31.795 32.500 -0.066 0.000 0.902 170 K HN 1.103 nan 8.250 nan 0.000 0.478 171 G N 3.366 112.138 108.800 -0.048 0.000 2.307 171 G HA2 -0.180 3.743 3.960 -0.061 0.000 0.210 171 G HA3 -0.180 3.743 3.960 -0.061 0.000 0.210 171 G C -0.469 174.408 174.900 -0.037 0.000 1.005 171 G CA -0.453 44.623 45.100 -0.039 0.000 0.634 171 G HN 0.538 nan 8.290 nan 0.000 0.496 172 K N 1.685 122.060 120.400 -0.042 0.000 2.355 172 K HA 0.596 4.879 4.320 -0.061 0.000 0.270 172 K C 0.486 177.052 176.600 -0.057 0.000 1.003 172 K CA 0.749 57.007 56.287 -0.049 0.000 0.957 172 K CB 1.335 33.801 32.500 -0.057 0.000 0.939 172 K HN 1.043 nan 8.250 nan 0.000 0.482 173 S N -0.676 114.989 115.700 -0.058 0.000 2.570 173 S HA 0.834 5.267 4.470 -0.061 0.000 0.270 173 S C -1.432 173.130 174.600 -0.064 0.000 1.149 173 S CA -0.908 57.252 58.200 -0.066 0.000 0.837 173 S CB 2.098 65.269 63.200 -0.049 0.000 1.124 173 S HN 0.652 nan 8.310 nan 0.000 0.465 174 A N 1.244 124.022 122.820 -0.071 0.000 2.520 174 A HA 0.702 4.985 4.320 -0.061 0.000 0.298 174 A C -1.371 176.217 177.584 0.006 0.000 1.051 174 A CA -0.798 51.214 52.037 -0.040 0.000 0.690 174 A CB 0.970 19.933 19.000 -0.062 0.000 1.281 174 A HN 0.785 nan 8.150 nan 0.000 0.402 175 D N 0.375 120.792 120.400 0.027 0.000 2.525 175 D HA 0.306 4.909 4.640 -0.061 0.000 0.235 175 D C -0.950 175.440 176.300 0.150 0.000 1.137 175 D CA 1.565 55.594 54.000 0.049 0.000 0.868 175 D CB 0.288 41.100 40.800 0.020 0.000 1.180 175 D HN 0.381 nan 8.370 nan 0.000 0.465 176 F N 1.535 121.426 119.950 -0.098 0.000 3.020 176 F HA 0.087 4.585 4.527 -0.048 0.000 0.389 176 F C -0.495 175.237 175.800 -0.114 0.000 1.265 176 F CA -0.428 57.504 58.000 -0.113 0.000 1.195 176 F CB 0.353 39.252 39.000 -0.168 0.000 2.250 176 F HN 0.120 nan 8.300 nan 0.000 0.627 177 T N -0.908 113.518 114.554 -0.213 0.000 2.927 177 T HA 0.402 4.715 4.350 -0.061 0.000 0.281 177 T C 0.114 174.676 174.700 -0.230 0.000 0.998 177 T CA -0.550 61.435 62.100 -0.191 0.000 1.019 177 T CB 1.326 70.134 68.868 -0.101 0.000 1.061 177 T HN 0.462 nan 8.240 nan 0.000 0.518 178 N N -1.207 117.406 118.700 -0.146 0.000 2.756 178 N HA -0.179 4.525 4.740 -0.061 0.000 0.248 178 N C -1.243 174.204 175.510 -0.104 0.000 1.062 178 N CA 0.289 53.276 53.050 -0.105 0.000 0.696 178 N CB -1.877 36.555 38.487 -0.091 0.000 0.946 178 N HN 0.631 nan 8.380 nan 0.000 0.548 179 F N 1.264 121.070 119.950 -0.240 0.000 2.411 179 F HA 0.411 4.907 4.527 -0.053 0.000 0.352 179 F C -0.221 175.612 175.800 0.054 0.000 1.123 179 F CA -1.198 56.708 58.000 -0.157 0.000 1.044 179 F CB 1.015 39.877 39.000 -0.230 0.000 1.135 179 F HN -0.005 nan 8.300 nan 0.000 0.461 180 D N 8.791 128.743 120.400 -0.748 0.000 2.412 180 D HA 0.298 4.902 4.640 -0.061 0.000 0.224 180 D C -1.718 174.292 176.300 -0.482 0.000 1.093 180 D CA -2.531 51.240 54.000 -0.382 0.000 0.850 180 D CB 1.756 42.424 40.800 -0.221 0.000 1.046 180 D HN 0.268 nan 8.370 nan 0.000 0.507 181 P HA -0.136 nan 4.420 nan 0.000 0.219 181 P C 1.209 178.564 177.300 0.092 0.000 1.146 181 P CA 0.545 63.726 63.100 0.134 0.000 0.808 181 P CB 0.401 32.152 31.700 0.086 0.000 0.779 182 R N -0.301 120.270 120.500 0.119 0.000 2.226 182 R HA -0.106 4.197 4.340 -0.061 0.000 0.246 182 R C 2.451 178.777 176.300 0.043 0.000 1.161 182 R CA 1.462 57.633 56.100 0.118 0.000 0.997 182 R CB -1.101 29.249 30.300 0.083 0.000 0.870 182 R HN 0.285 nan 8.270 nan 0.000 0.465 183 G N -0.044 108.750 108.800 -0.011 0.000 2.650 183 G HA2 -0.094 3.829 3.960 -0.061 0.000 0.214 183 G HA3 -0.094 3.829 3.960 -0.061 0.000 0.214 183 G C 1.143 176.081 174.900 0.064 0.000 1.136 183 G CA 0.058 45.160 45.100 0.003 0.000 0.789 183 G HN 0.187 nan 8.290 nan 0.000 0.536 184 L N 0.300 121.570 121.223 0.078 0.000 2.640 184 L HA 0.386 4.690 4.340 -0.061 0.000 0.230 184 L C 0.310 177.215 176.870 0.058 0.000 1.123 184 L CA -0.220 54.673 54.840 0.089 0.000 0.900 184 L CB 0.056 42.148 42.059 0.055 0.000 1.146 184 L HN 0.049 nan 8.230 nan 0.000 0.484 185 L N 1.688 122.942 121.223 0.052 0.000 2.334 185 L HA 0.380 4.683 4.340 -0.061 0.000 0.277 185 L C -1.842 175.040 176.870 0.019 0.000 1.075 185 L CA -1.851 53.008 54.840 0.032 0.000 0.804 185 L CB 0.556 42.632 42.059 0.029 0.000 1.174 185 L HN -0.126 nan 8.230 nan 0.000 0.438 186 P HA 0.077 nan 4.420 nan 0.000 0.277 186 P C 0.212 177.503 177.300 -0.015 0.000 1.271 186 P CA -0.459 62.641 63.100 -0.001 0.000 0.795 186 P CB 1.078 32.773 31.700 -0.008 0.000 1.101 187 E N -0.035 120.154 120.200 -0.019 0.000 2.028 187 E HA -0.076 4.237 4.350 -0.061 0.000 0.191 187 E C 0.542 177.117 176.600 -0.041 0.000 0.988 187 E CA 0.677 57.061 56.400 -0.027 0.000 0.799 187 E CB -0.112 29.573 29.700 -0.024 0.000 0.755 187 E HN 0.385 nan 8.360 nan 0.000 0.447 188 S N -0.485 115.181 115.700 -0.058 0.000 2.585 188 S HA 0.287 4.721 4.470 -0.061 0.000 0.277 188 S C 0.268 174.822 174.600 -0.076 0.000 1.241 188 S CA -0.683 57.469 58.200 -0.079 0.000 1.041 188 S CB 0.913 64.038 63.200 -0.125 0.000 0.987 188 S HN 0.314 nan 8.310 nan 0.000 0.512 189 L N 3.075 124.263 121.223 -0.059 0.000 2.984 189 L HA 0.333 4.636 4.340 -0.061 0.000 0.246 189 L C -0.337 176.561 176.870 0.047 0.000 1.268 189 L CA -0.351 54.479 54.840 -0.017 0.000 1.054 189 L CB -0.065 41.983 42.059 -0.019 0.000 1.393 189 L HN 0.520 nan 8.230 nan 0.000 0.532 190 D N 1.342 121.680 120.400 -0.103 0.000 2.424 190 D HA 0.260 4.863 4.640 -0.061 0.000 0.244 190 D C -0.403 175.811 176.300 -0.144 0.000 1.134 190 D CA 0.676 54.538 54.000 -0.230 0.000 0.881 190 D CB 0.804 41.210 40.800 -0.657 0.000 1.191 190 D HN 0.163 nan 8.370 nan 0.000 0.445 191 Y N -1.116 119.125 120.300 -0.098 0.000 2.655 191 Y HA 0.645 5.158 4.550 -0.061 0.000 0.336 191 Y C -1.451 174.446 175.900 -0.005 0.000 1.154 191 Y CA -1.454 56.595 58.100 -0.085 0.000 1.055 191 Y CB 1.101 39.553 38.460 -0.013 0.000 1.295 191 Y HN 0.213 nan 8.280 nan 0.000 0.465 192 W N 0.890 122.431 121.300 0.401 0.000 2.606 192 W HA 0.621 5.244 4.660 -0.062 0.000 0.332 192 W C -0.868 175.880 176.519 0.382 0.000 1.052 192 W CA -0.791 56.728 57.345 0.290 0.000 1.223 192 W CB 2.308 31.917 29.460 0.249 0.000 1.383 192 W HN 0.698 nan 8.180 nan 0.000 0.524 193 T N 3.287 118.173 114.554 0.552 0.000 2.952 193 T HA 0.626 4.940 4.350 -0.061 0.000 0.305 193 T C -1.681 173.266 174.700 0.411 0.000 1.064 193 T CA -0.215 62.140 62.100 0.425 0.000 1.008 193 T CB 1.108 70.196 68.868 0.366 0.000 1.078 193 T HN 0.316 nan 8.240 nan 0.000 0.459 194 Y N 2.299 122.735 120.300 0.226 0.000 2.624 194 Y HA 0.766 5.279 4.550 -0.062 0.000 0.334 194 Y C -3.328 172.704 175.900 0.219 0.000 1.155 194 Y CA -2.685 55.526 58.100 0.186 0.000 1.046 194 Y CB 0.652 39.209 38.460 0.161 0.000 1.316 194 Y HN 0.385 nan 8.280 nan 0.000 0.457 195 P HA 0.533 nan 4.420 nan 0.000 0.287 195 P C -0.351 177.029 177.300 0.133 0.000 1.294 195 P CA 0.348 63.483 63.100 0.058 0.000 0.776 195 P CB 1.611 33.385 31.700 0.123 0.000 0.889 196 G N 1.509 110.353 108.800 0.073 0.000 2.976 196 G HA2 0.678 4.601 3.960 -0.061 0.000 0.276 196 G HA3 0.678 4.601 3.960 -0.061 0.000 0.276 196 G C -0.991 174.057 174.900 0.247 0.000 1.207 196 G CA -0.445 44.824 45.100 0.282 0.000 0.803 196 G HN 0.581 nan 8.290 nan 0.000 0.572 197 S N -1.587 114.321 115.700 0.347 0.000 2.806 197 S HA 0.738 5.171 4.470 -0.061 0.000 0.306 197 S C -0.440 174.382 174.600 0.371 0.000 1.167 197 S CA -0.774 57.578 58.200 0.253 0.000 0.847 197 S CB 0.980 64.279 63.200 0.164 0.000 1.216 197 S HN 0.586 nan 8.310 nan 0.000 0.532 198 L N 1.234 122.580 121.223 0.205 0.000 2.467 198 L HA 0.295 4.598 4.340 -0.061 0.000 0.270 198 L C 1.390 178.398 176.870 0.229 0.000 1.205 198 L CA 0.040 55.011 54.840 0.218 0.000 0.828 198 L CB 0.807 42.925 42.059 0.099 0.000 1.101 198 L HN 1.086 nan 8.230 nan 0.000 0.479 199 T N -3.498 111.228 114.554 0.286 0.000 3.176 199 T HA 0.145 4.458 4.350 -0.061 0.000 0.263 199 T C 0.235 175.071 174.700 0.227 0.000 1.021 199 T CA -0.085 62.166 62.100 0.251 0.000 0.905 199 T CB -0.325 68.686 68.868 0.238 0.000 1.057 199 T HN 0.724 nan 8.240 nan 0.000 0.558 200 T N -1.257 113.278 114.554 -0.032 0.000 2.916 200 T HA 0.600 4.913 4.350 -0.061 0.000 0.305 200 T C -3.498 170.652 174.700 -0.918 0.000 1.119 200 T CA -2.121 59.647 62.100 -0.555 0.000 1.008 200 T CB 1.799 70.448 68.868 -0.365 0.000 1.129 200 T HN -0.236 nan 8.240 nan 0.000 0.480 201 P HA 0.135 nan 4.420 nan 0.000 0.264 201 P C -1.907 174.749 177.300 -1.072 0.000 1.179 201 P CA -0.795 61.239 63.100 -1.777 0.000 0.763 201 P CB -0.029 29.909 31.700 -2.936 0.000 0.806 202 P HA 0.081 nan 4.420 nan 0.000 0.247 202 P C 0.178 177.230 177.300 -0.413 0.000 1.225 202 P CA 0.226 62.934 63.100 -0.653 0.000 0.768 202 P CB -0.192 31.391 31.700 -0.196 0.000 1.020 203 L N -2.809 118.199 121.223 -0.359 0.000 3.737 203 L HA -0.214 4.089 4.340 -0.061 0.000 0.418 203 L C -0.050 176.796 176.870 -0.041 0.000 1.216 203 L CA 0.016 54.772 54.840 -0.140 0.000 0.915 203 L CB -2.249 39.745 42.059 -0.109 0.000 1.834 203 L HN 0.115 nan 8.230 nan 0.000 0.943 204 L N 0.832 122.026 121.223 -0.049 0.000 2.513 204 L HA 0.006 4.309 4.340 -0.061 0.000 0.272 204 L C 1.318 178.193 176.870 0.007 0.000 1.187 204 L CA 0.436 55.260 54.840 -0.025 0.000 0.895 204 L CB 0.153 42.178 42.059 -0.057 0.000 1.147 204 L HN 0.184 nan 8.230 nan 0.000 0.483 205 E N 2.747 122.957 120.200 0.016 0.000 2.261 205 E HA 0.082 4.395 4.350 -0.061 0.000 0.308 205 E C 0.050 176.657 176.600 0.011 0.000 1.400 205 E CA -0.253 56.170 56.400 0.039 0.000 1.542 205 E CB 0.081 29.810 29.700 0.050 0.000 1.369 205 E HN 0.684 nan 8.360 nan 0.000 0.493 206 C N 0.245 119.539 119.300 -0.010 0.000 3.336 206 C HA 0.182 4.605 4.460 -0.061 0.000 0.291 206 C C 0.782 175.750 174.990 -0.037 0.000 1.363 206 C CA -0.472 58.521 59.018 -0.042 0.000 1.737 206 C CB -0.087 27.595 27.740 -0.097 0.000 2.274 206 C HN 0.228 nan 8.230 nan 0.000 0.663 207 V N 1.676 121.562 119.914 -0.048 0.000 2.481 207 V HA 0.367 4.450 4.120 -0.061 0.000 0.286 207 V C 0.168 176.151 176.094 -0.186 0.000 1.042 207 V CA 0.334 62.536 62.300 -0.163 0.000 0.928 207 V CB 1.463 33.094 31.823 -0.320 0.000 0.986 207 V HN 0.295 nan 8.190 nan 0.000 0.462 208 T N 4.224 118.616 114.554 -0.270 0.000 2.781 208 T HA 0.312 4.626 4.350 -0.061 0.000 0.305 208 T C -0.588 173.881 174.700 -0.385 0.000 1.001 208 T CA -0.062 61.888 62.100 -0.250 0.000 0.950 208 T CB 0.027 68.759 68.868 -0.227 0.000 0.955 208 T HN 0.578 nan 8.240 nan 0.000 0.471 209 W N 3.554 124.624 121.300 -0.384 0.000 2.315 209 W HA 0.580 5.201 4.660 -0.065 0.000 0.316 209 W C 0.049 176.453 176.519 -0.192 0.000 1.211 209 W CA -0.841 56.293 57.345 -0.351 0.000 1.201 209 W CB 0.651 29.767 29.460 -0.574 0.000 1.184 209 W HN 0.453 nan 8.180 nan 0.000 0.544 210 I N 4.867 125.503 120.570 0.109 0.000 2.521 210 I HA 0.196 4.329 4.170 -0.061 0.000 0.277 210 I C -0.915 175.293 176.117 0.152 0.000 1.054 210 I CA -0.920 60.416 61.300 0.059 0.000 1.117 210 I CB 0.631 38.492 38.000 -0.231 0.000 1.217 210 I HN -0.084 nan 8.210 nan 0.000 0.469 211 V N 5.840 125.916 119.914 0.269 0.000 2.370 211 V HA 0.380 4.464 4.120 -0.061 0.000 0.283 211 V C 0.284 176.562 176.094 0.308 0.000 1.023 211 V CA -0.746 61.683 62.300 0.216 0.000 0.857 211 V CB 1.544 33.458 31.823 0.151 0.000 0.985 211 V HN 0.386 nan 8.190 nan 0.000 0.443 212 L N 4.021 125.317 121.223 0.121 0.000 2.417 212 L HA 0.356 4.659 4.340 -0.061 0.000 0.268 212 L C 1.466 178.364 176.870 0.047 0.000 1.158 212 L CA 0.290 55.155 54.840 0.042 0.000 0.819 212 L CB 0.207 42.260 42.059 -0.010 0.000 1.112 212 L HN 0.741 nan 8.230 nan 0.000 0.458 213 K N 1.611 121.850 120.400 -0.267 0.000 2.057 213 K HA -0.086 4.198 4.320 -0.061 0.000 0.206 213 K C 0.581 177.174 176.600 -0.011 0.000 1.050 213 K CA 0.881 56.958 56.287 -0.350 0.000 0.935 213 K CB 0.276 32.265 32.500 -0.851 0.000 0.715 213 K HN 0.660 nan 8.250 nan 0.000 0.439 214 E N 2.029 122.178 120.200 -0.085 0.000 2.223 214 E HA 0.138 4.451 4.350 -0.061 0.000 0.282 214 E C -2.412 174.203 176.600 0.026 0.000 1.046 214 E CA -2.609 53.777 56.400 -0.023 0.000 0.857 214 E CB 1.005 30.666 29.700 -0.065 0.000 1.055 214 E HN 0.115 nan 8.360 nan 0.000 0.409 215 P HA 0.248 nan 4.420 nan 0.000 0.281 215 P C -0.488 176.838 177.300 0.044 0.000 1.264 215 P CA -0.453 62.666 63.100 0.032 0.000 0.824 215 P CB 0.771 32.444 31.700 -0.045 0.000 1.092 216 I N -1.800 118.804 120.570 0.056 0.000 2.577 216 I HA 0.661 4.795 4.170 -0.061 0.000 0.305 216 I C -0.039 176.123 176.117 0.074 0.000 0.986 216 I CA -0.848 60.490 61.300 0.064 0.000 1.189 216 I CB 1.786 39.831 38.000 0.075 0.000 1.355 216 I HN 0.254 nan 8.210 nan 0.000 0.476 217 S N 4.455 120.192 115.700 0.062 0.000 2.501 217 S HA 0.847 5.280 4.470 -0.061 0.000 0.301 217 S C -0.341 174.280 174.600 0.036 0.000 1.096 217 S CA -0.557 57.677 58.200 0.055 0.000 1.063 217 S CB 1.718 64.948 63.200 0.049 0.000 1.042 217 S HN 1.030 nan 8.310 nan 0.000 0.494 218 V N -0.400 119.521 119.914 0.013 0.000 3.040 218 V HA 0.894 4.978 4.120 -0.061 0.000 0.312 218 V C 0.057 176.128 176.094 -0.037 0.000 1.115 218 V CA -0.714 61.572 62.300 -0.024 0.000 0.998 218 V CB 1.297 33.073 31.823 -0.078 0.000 1.042 218 V HN 1.209 nan 8.190 nan 0.000 0.433 219 S N 1.159 116.833 115.700 -0.045 0.000 2.603 219 S HA 0.271 4.705 4.470 -0.061 0.000 0.268 219 S C 1.525 176.084 174.600 -0.068 0.000 1.317 219 S CA 0.358 58.533 58.200 -0.041 0.000 1.012 219 S CB 1.250 64.433 63.200 -0.028 0.000 0.926 219 S HN 1.973 nan 8.310 nan 0.000 0.539 220 S N 1.191 116.863 115.700 -0.047 0.000 2.383 220 S HA -0.187 4.246 4.470 -0.061 0.000 0.229 220 S C 1.694 176.255 174.600 -0.065 0.000 1.030 220 S CA 1.469 59.638 58.200 -0.051 0.000 1.002 220 S CB -0.830 62.355 63.200 -0.026 0.000 0.829 220 S HN 0.836 nan 8.310 nan 0.000 0.467 221 E N 1.200 121.368 120.200 -0.053 0.000 2.152 221 E HA -0.154 4.159 4.350 -0.061 0.000 0.192 221 E C 2.154 178.710 176.600 -0.074 0.000 0.983 221 E CA 0.928 57.298 56.400 -0.050 0.000 0.818 221 E CB -0.753 28.929 29.700 -0.031 0.000 0.758 221 E HN 0.741 nan 8.360 nan 0.000 0.467 222 Q N 0.659 120.400 119.800 -0.099 0.000 2.119 222 Q HA -0.029 4.274 4.340 -0.061 0.000 0.201 222 Q C 2.403 178.227 176.000 -0.292 0.000 0.972 222 Q CA 1.240 56.961 55.803 -0.136 0.000 0.847 222 Q CB -0.081 28.583 28.738 -0.122 0.000 0.903 222 Q HN 0.149 nan 8.270 nan 0.000 0.433 223 V N 0.928 120.631 119.914 -0.352 0.000 2.453 223 V HA -0.165 3.918 4.120 -0.061 0.000 0.247 223 V C 2.014 177.938 176.094 -0.283 0.000 1.048 223 V CA 1.043 63.025 62.300 -0.531 0.000 1.049 223 V CB -0.207 31.400 31.823 -0.360 0.000 0.672 223 V HN 0.342 nan 8.190 nan 0.000 0.457 224 L N -0.403 120.738 121.223 -0.137 0.000 2.127 224 L HA -0.228 4.075 4.340 -0.061 0.000 0.211 224 L C 2.524 179.376 176.870 -0.030 0.000 1.089 224 L CA 1.843 56.651 54.840 -0.053 0.000 0.757 224 L CB -0.378 41.661 42.059 -0.033 0.000 0.899 224 L HN 0.305 nan 8.230 nan 0.000 0.434 225 K N -1.246 119.132 120.400 -0.037 0.000 2.288 225 K HA -0.097 4.186 4.320 -0.061 0.000 0.201 225 K C 1.861 178.455 176.600 -0.011 0.000 1.048 225 K CA 0.795 57.069 56.287 -0.021 0.000 0.956 225 K CB 0.022 32.501 32.500 -0.035 0.000 0.746 225 K HN 0.069 nan 8.250 nan 0.000 0.461 226 F N 1.289 121.023 119.950 -0.359 0.000 2.146 226 F HA -0.076 4.422 4.527 -0.048 0.000 0.298 226 F C 1.879 177.507 175.800 -0.286 0.000 1.096 226 F CA 1.160 58.780 58.000 -0.634 0.000 1.275 226 F CB -0.304 37.957 39.000 -1.231 0.000 1.008 226 F HN -0.108 nan 8.300 nan 0.000 0.480 227 R N 0.108 120.670 120.500 0.104 0.000 2.328 227 R HA -0.071 4.232 4.340 -0.061 0.000 0.207 227 R C 1.584 177.956 176.300 0.120 0.000 1.056 227 R CA 0.597 56.827 56.100 0.216 0.000 1.016 227 R CB -0.242 30.169 30.300 0.184 0.000 0.872 227 R HN 0.259 nan 8.270 nan 0.000 0.471 228 K N 0.133 120.563 120.400 0.051 0.000 2.426 228 K HA 0.053 4.336 4.320 -0.061 0.000 0.193 228 K C -0.055 176.544 176.600 -0.002 0.000 1.028 228 K CA 0.042 56.338 56.287 0.015 0.000 1.047 228 K CB 0.217 32.709 32.500 -0.012 0.000 0.821 228 K HN -0.043 nan 8.250 nan 0.000 0.513 229 L N 1.262 122.493 121.223 0.013 0.000 2.472 229 L HA 0.046 4.350 4.340 -0.061 0.000 0.260 229 L C 0.024 176.861 176.870 -0.055 0.000 1.209 229 L CA 0.515 55.349 54.840 -0.009 0.000 0.817 229 L CB 0.285 42.383 42.059 0.066 0.000 1.106 229 L HN 0.062 nan 8.230 nan 0.000 0.479 230 N N -0.082 118.575 118.700 -0.072 0.000 2.269 230 N HA 0.315 5.018 4.740 -0.061 0.000 0.304 230 N C -0.057 175.413 175.510 -0.066 0.000 1.072 230 N CA -0.649 52.359 53.050 -0.069 0.000 0.802 230 N CB 1.570 40.052 38.487 -0.008 0.000 1.348 230 N HN 0.334 nan 8.380 nan 0.000 0.484 231 F N 0.627 120.593 119.950 0.027 0.000 2.187 231 F HA -0.020 4.448 4.527 -0.099 0.000 0.295 231 F C 1.737 177.507 175.800 -0.051 0.000 1.091 231 F CA 0.274 58.265 58.000 -0.014 0.000 1.308 231 F CB -0.251 38.753 39.000 0.006 0.000 1.030 231 F HN 0.509 nan 8.300 nan 0.000 0.487 232 N N 0.909 119.713 118.700 0.172 0.000 2.371 232 N HA 0.112 4.815 4.740 -0.061 0.000 0.243 232 N C 0.387 175.914 175.510 0.029 0.000 1.287 232 N CA 0.475 53.570 53.050 0.075 0.000 0.911 232 N CB 0.685 39.212 38.487 0.068 0.000 1.142 232 N HN 0.137 nan 8.380 nan 0.000 0.451 233 G N -0.676 108.128 108.800 0.008 0.000 2.502 233 G HA2 0.146 4.069 3.960 -0.061 0.000 0.305 233 G HA3 0.146 4.069 3.960 -0.061 0.000 0.305 233 G C -0.531 174.367 174.900 -0.003 0.000 1.190 233 G CA -0.623 44.472 45.100 -0.007 0.000 0.933 233 G HN 0.762 nan 8.290 nan 0.000 0.503 234 E N -0.553 119.641 120.200 -0.010 0.000 2.414 234 E HA 0.336 4.649 4.350 -0.061 0.000 0.263 234 E C 1.184 177.781 176.600 -0.005 0.000 1.000 234 E CA 0.902 57.297 56.400 -0.008 0.000 0.914 234 E CB 0.099 29.791 29.700 -0.013 0.000 0.948 234 E HN 1.108 nan 8.360 nan 0.000 0.444 235 G N 3.541 112.339 108.800 -0.002 0.000 2.160 235 G HA2 -0.266 3.657 3.960 -0.061 0.000 0.244 235 G HA3 -0.266 3.657 3.960 -0.061 0.000 0.244 235 G C -0.363 174.538 174.900 0.001 0.000 1.022 235 G CA 0.440 45.539 45.100 -0.001 0.000 0.741 235 G HN 0.576 nan 8.290 nan 0.000 0.508 236 E N -0.169 120.035 120.200 0.006 0.000 2.336 236 E HA 0.498 4.811 4.350 -0.061 0.000 0.267 236 E C -2.710 173.900 176.600 0.017 0.000 0.906 236 E CA -2.420 53.985 56.400 0.009 0.000 0.781 236 E CB 1.726 31.431 29.700 0.009 0.000 1.261 236 E HN 0.061 nan 8.360 nan 0.000 0.436 237 P HA -0.082 nan 4.420 nan 0.000 0.262 237 P C -0.789 176.536 177.300 0.041 0.000 1.182 237 P CA 0.314 63.430 63.100 0.027 0.000 0.761 237 P CB 0.350 32.065 31.700 0.025 0.000 0.795 238 E N 2.678 122.903 120.200 0.042 0.000 2.257 238 E HA 0.038 4.351 4.350 -0.061 0.000 0.278 238 E C -0.381 176.265 176.600 0.077 0.000 1.049 238 E CA -0.289 56.143 56.400 0.053 0.000 0.876 238 E CB 0.315 30.038 29.700 0.038 0.000 1.035 238 E HN 0.383 nan 8.360 nan 0.000 0.419 239 E N 6.430 126.699 120.200 0.115 0.000 2.186 239 E HA 0.178 4.491 4.350 -0.061 0.000 0.255 239 E C -0.804 175.906 176.600 0.183 0.000 0.881 239 E CA -0.643 55.867 56.400 0.183 0.000 0.752 239 E CB 0.689 30.539 29.700 0.250 0.000 1.176 239 E HN 0.567 nan 8.360 nan 0.000 0.421 240 L N 4.170 125.458 121.223 0.109 0.000 2.490 240 L HA 0.120 4.423 4.340 -0.061 0.000 0.274 240 L C 0.954 177.712 176.870 -0.187 0.000 1.201 240 L CA 0.320 55.163 54.840 0.004 0.000 0.869 240 L CB 0.314 42.407 42.059 0.057 0.000 1.123 240 L HN 0.614 nan 8.230 nan 0.000 0.484 241 M N 5.827 125.146 119.600 -0.468 0.000 2.618 241 M HA 0.315 4.758 4.480 -0.061 0.000 0.322 241 M C -0.820 175.354 176.300 -0.209 0.000 1.471 241 M CA -0.267 54.440 55.300 -0.988 0.000 1.450 241 M CB -0.187 32.000 32.600 -0.689 0.000 1.444 241 M HN 0.483 nan 8.290 nan 0.000 0.471 242 V N 0.734 120.571 119.914 -0.129 0.000 3.114 242 V HA 0.545 4.629 4.120 -0.061 0.000 0.308 242 V C -0.441 175.662 176.094 0.015 0.000 1.168 242 V CA -1.096 61.228 62.300 0.040 0.000 1.015 242 V CB 1.886 33.823 31.823 0.191 0.000 1.050 242 V HN 0.708 nan 8.190 nan 0.000 0.433 243 D N 2.422 122.845 120.400 0.039 0.000 2.697 243 D HA -0.154 4.449 4.640 -0.061 0.000 0.235 243 D C 0.276 176.319 176.300 -0.428 0.000 1.167 243 D CA 1.378 55.341 54.000 -0.062 0.000 0.656 243 D CB -0.913 39.855 40.800 -0.052 0.000 1.025 243 D HN 1.046 nan 8.370 nan 0.000 0.419 244 N N 0.239 118.659 118.700 -0.468 0.000 2.758 244 N HA 0.069 4.772 4.740 -0.061 0.000 0.293 244 N C -0.051 175.167 175.510 -0.486 0.000 1.273 244 N CA -0.639 51.786 53.050 -1.041 0.000 1.022 244 N CB -0.353 37.682 38.487 -0.753 0.000 1.334 244 N HN 0.522 nan 8.380 nan 0.000 0.519 245 W N -0.422 120.733 121.300 -0.241 0.000 2.864 245 W HA 0.564 5.187 4.660 -0.061 0.000 0.343 245 W C -0.806 175.842 176.519 0.214 0.000 1.109 245 W CA -1.061 56.334 57.345 0.082 0.000 1.192 245 W CB 0.948 30.450 29.460 0.069 0.000 1.426 245 W HN -0.158 nan 8.180 nan 0.000 0.529 246 R N 2.794 123.574 120.500 0.468 0.000 2.393 246 R HA 0.461 4.764 4.340 -0.061 0.000 0.310 246 R C -2.447 174.048 176.300 0.325 0.000 0.968 246 R CA -1.628 54.620 56.100 0.248 0.000 0.867 246 R CB 1.685 32.105 30.300 0.200 0.000 1.124 246 R HN 0.097 nan 8.270 nan 0.000 0.450 247 P HA 0.016 nan 4.420 nan 0.000 0.269 247 P C -0.995 176.349 177.300 0.073 0.000 1.215 247 P CA -0.085 63.156 63.100 0.235 0.000 0.780 247 P CB 0.709 32.484 31.700 0.126 0.000 0.898 248 A N 2.763 125.602 122.820 0.031 0.000 2.498 248 A HA 0.132 4.416 4.320 -0.061 0.000 0.239 248 A C 0.293 177.844 177.584 -0.055 0.000 1.068 248 A CA 0.121 52.124 52.037 -0.057 0.000 0.766 248 A CB -0.291 18.664 19.000 -0.076 0.000 1.003 248 A HN 0.430 nan 8.150 nan 0.000 0.497 249 Q N 0.954 120.709 119.800 -0.076 0.000 2.204 249 Q HA 0.490 4.794 4.340 -0.061 0.000 0.254 249 Q C -2.486 173.475 176.000 -0.066 0.000 0.981 249 Q CA -2.048 53.722 55.803 -0.055 0.000 0.897 249 Q CB 0.141 28.861 28.738 -0.030 0.000 1.273 249 Q HN 0.507 nan 8.270 nan 0.000 0.464 250 P HA 0.023 nan 4.420 nan 0.000 0.271 250 P C 0.443 177.714 177.300 -0.049 0.000 1.216 250 P CA -0.283 62.789 63.100 -0.047 0.000 0.776 250 P CB 0.581 32.262 31.700 -0.033 0.000 0.881 251 L N 3.074 124.259 121.223 -0.063 0.000 2.072 251 L HA 0.010 4.313 4.340 -0.061 0.000 0.205 251 L C 0.529 177.387 176.870 -0.021 0.000 1.079 251 L CA 1.322 56.121 54.840 -0.069 0.000 0.752 251 L CB -1.118 40.881 42.059 -0.100 0.000 0.906 251 L HN 0.428 nan 8.230 nan 0.000 0.436 252 K N 1.418 121.809 120.400 -0.016 0.000 3.653 252 K HA -0.316 3.968 4.320 -0.061 0.000 0.275 252 K C 0.708 177.315 176.600 0.011 0.000 0.962 252 K CA 0.666 56.953 56.287 0.000 0.000 0.773 252 K CB -1.914 30.592 32.500 0.010 0.000 1.463 252 K HN 0.865 nan 8.250 nan 0.000 0.450 253 N N -2.359 116.345 118.700 0.006 0.000 2.077 253 N HA -0.284 4.419 4.740 -0.061 0.000 0.205 253 N C -0.222 175.302 175.510 0.024 0.000 1.390 253 N CA 0.970 54.029 53.050 0.015 0.000 3.469 253 N CB -0.922 37.577 38.487 0.020 0.000 0.768 253 N HN 0.388 nan 8.380 nan 0.000 0.384 254 R N 2.321 122.843 120.500 0.038 0.000 2.655 254 R HA -0.043 4.260 4.340 -0.061 0.000 0.266 254 R C 0.161 176.484 176.300 0.040 0.000 0.981 254 R CA 1.148 57.286 56.100 0.063 0.000 1.098 254 R CB 0.128 30.489 30.300 0.101 0.000 0.928 254 R HN 0.482 nan 8.270 nan 0.000 0.425 255 Q N 2.200 122.038 119.800 0.063 0.000 2.365 255 Q HA 0.378 4.681 4.340 -0.061 0.000 0.269 255 Q C -1.138 174.912 176.000 0.085 0.000 1.061 255 Q CA -0.730 55.102 55.803 0.049 0.000 0.816 255 Q CB 1.483 30.247 28.738 0.045 0.000 1.325 255 Q HN 0.511 nan 8.270 nan 0.000 0.446 256 I N 3.650 124.255 120.570 0.059 0.000 2.312 256 I HA 0.316 4.449 4.170 -0.061 0.000 0.290 256 I C -0.250 175.942 176.117 0.124 0.000 1.008 256 I CA -0.471 60.895 61.300 0.110 0.000 1.226 256 I CB 1.199 39.210 38.000 0.019 0.000 1.371 256 I HN 0.366 nan 8.210 nan 0.000 0.468 257 K N 5.054 125.548 120.400 0.158 0.000 2.110 257 K HA 0.780 5.064 4.320 -0.061 0.000 0.263 257 K C -0.483 176.183 176.600 0.110 0.000 0.975 257 K CA -0.637 55.702 56.287 0.085 0.000 0.895 257 K CB 1.972 34.496 32.500 0.041 0.000 1.060 257 K HN 0.663 nan 8.250 nan 0.000 0.448 258 A N 0.695 123.491 122.820 -0.040 0.000 2.350 258 A HA 0.304 4.588 4.320 -0.061 0.000 0.324 258 A C 0.441 177.803 177.584 -0.369 0.000 1.118 258 A CA -0.675 51.230 52.037 -0.221 0.000 0.783 258 A CB 1.128 19.872 19.000 -0.426 0.000 1.236 258 A HN 0.740 nan 8.150 nan 0.000 0.457 259 S N 0.565 115.984 115.700 -0.468 0.000 2.577 259 S HA 0.441 4.874 4.470 -0.061 0.000 0.219 259 S C 0.083 174.675 174.600 -0.013 0.000 0.962 259 S CA 0.061 57.983 58.200 -0.464 0.000 0.921 259 S CB -0.861 61.681 63.200 -1.096 0.000 0.789 259 S HN 1.175 nan 8.310 nan 0.000 0.497 260 F N 0.000 119.940 119.950 -0.016 0.000 2.286 260 F HA 0.000 4.490 4.527 -0.062 0.000 0.279 260 F CA 0.000 58.037 58.000 0.062 0.000 1.383 260 F CB 0.000 38.925 39.000 -0.125 0.000 1.145 260 F HN 0.000 nan 8.300 nan 0.000 0.574