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 3dtz_1_A DATA FIRST_RESID 2 DATA SEQUENCE TEIYTSVLSY RLLEGKAYSD ADTRSLDRXX RSIDEFFSAN PGYINFHIYR DATA SEQUENCE SYRTDSDVIF WYSSRNPDLX ILAKERVQAS XRPIAVSSFS SISIYDESPY DATA SEQUENCE NAXNKKLEDS LRLPPLRYFV AYPXSKTPDW YLLDFDTRKE IXHEHIKXXX DATA SEQUENCE XXXXXXGIRS YTTYSFGIGD QEFVVLYEIP DIAAWSRVTE KLREARARKW DATA SEQUENCE IIKETPILLG RLVDAGDIAG FLL 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.721 174.700 0.036 0.000 1.109 2 T CA 0.000 62.126 62.100 0.043 0.000 1.349 2 T CB 0.000 68.891 68.868 0.039 0.000 0.612 3 E N 1.067 121.275 120.200 0.013 0.000 2.422 3 E HA 0.412 4.762 4.350 0.001 0.000 0.260 3 E C -0.617 175.943 176.600 -0.067 0.000 1.108 3 E CA -0.219 56.153 56.400 -0.046 0.000 0.943 3 E CB 0.979 30.579 29.700 -0.167 0.000 0.961 3 E HN 0.595 nan 8.360 nan 0.000 0.443 4 I N 1.702 122.247 120.570 -0.041 0.000 2.389 4 I HA 0.215 4.386 4.170 0.001 0.000 0.288 4 I C -0.658 175.495 176.117 0.061 0.000 0.999 4 I CA -1.018 60.335 61.300 0.088 0.000 1.129 4 I CB 0.778 38.882 38.000 0.173 0.000 1.288 4 I HN 0.379 nan 8.210 nan 0.000 0.444 5 Y N 3.646 124.037 120.300 0.152 0.000 2.307 5 Y HA 0.510 5.060 4.550 0.001 0.000 0.324 5 Y C 0.763 176.722 175.900 0.097 0.000 1.238 5 Y CA -0.110 58.032 58.100 0.069 0.000 1.280 5 Y CB 1.563 40.067 38.460 0.074 0.000 1.248 5 Y HN 0.421 nan 8.280 nan 0.000 0.508 6 T N 1.042 115.659 114.554 0.105 0.000 2.900 6 T HA 0.564 4.915 4.350 0.001 0.000 0.303 6 T C -1.398 173.298 174.700 -0.006 0.000 1.142 6 T CA -0.633 61.503 62.100 0.060 0.000 1.007 6 T CB 1.240 70.086 68.868 -0.037 0.000 1.156 6 T HN 0.589 nan 8.240 nan 0.000 0.490 7 S N 2.106 117.722 115.700 -0.139 0.000 2.536 7 S HA 0.785 5.255 4.470 0.001 0.000 0.287 7 S C -1.498 173.057 174.600 -0.075 0.000 1.101 7 S CA -0.484 57.603 58.200 -0.189 0.000 0.950 7 S CB 1.384 64.373 63.200 -0.351 0.000 1.056 7 S HN 0.621 nan 8.310 nan 0.000 0.481 8 V N 5.413 125.408 119.914 0.134 0.000 2.487 8 V HA 0.568 4.689 4.120 0.001 0.000 0.298 8 V C -0.736 175.579 176.094 0.369 0.000 1.028 8 V CA -0.568 61.921 62.300 0.315 0.000 0.860 8 V CB 1.255 33.309 31.823 0.384 0.000 0.991 8 V HN 0.806 nan 8.190 nan 0.000 0.427 9 L N 4.378 125.872 121.223 0.453 0.000 2.365 9 L HA 0.809 5.150 4.340 0.001 0.000 0.273 9 L C -0.075 177.092 176.870 0.495 0.000 1.000 9 L CA -0.407 54.710 54.840 0.461 0.000 0.819 9 L CB 2.371 44.807 42.059 0.629 0.000 1.284 9 L HN 0.746 nan 8.230 nan 0.000 0.418 10 S N 0.867 116.739 115.700 0.286 0.000 2.542 10 S HA 0.801 5.272 4.470 0.001 0.000 0.293 10 S C -1.294 173.300 174.600 -0.010 0.000 1.089 10 S CA -0.689 57.652 58.200 0.235 0.000 0.961 10 S CB 1.783 65.100 63.200 0.196 0.000 1.062 10 S HN 0.416 nan 8.310 nan 0.000 0.483 11 Y N 0.089 120.518 120.300 0.215 0.000 2.553 11 Y HA 0.674 5.224 4.550 0.001 0.000 0.347 11 Y C 0.128 176.109 175.900 0.134 0.000 1.019 11 Y CA -0.889 57.329 58.100 0.197 0.000 1.032 11 Y CB 2.222 40.840 38.460 0.262 0.000 1.284 11 Y HN 0.840 nan 8.280 nan 0.000 0.466 12 R N 2.742 123.405 120.500 0.272 0.000 2.513 12 R HA 0.551 4.891 4.340 0.001 0.000 0.301 12 R C -1.647 174.765 176.300 0.188 0.000 0.968 12 R CA -0.641 55.569 56.100 0.182 0.000 0.872 12 R CB 1.025 31.400 30.300 0.125 0.000 1.177 12 R HN 0.775 nan 8.270 nan 0.000 0.444 13 L N 5.322 126.640 121.223 0.157 0.000 2.490 13 L HA 0.082 4.422 4.340 0.001 0.000 0.274 13 L C 0.360 177.330 176.870 0.166 0.000 1.201 13 L CA 0.029 54.969 54.840 0.168 0.000 0.869 13 L CB 0.284 42.414 42.059 0.119 0.000 1.123 13 L HN 0.521 nan 8.230 nan 0.000 0.484 14 L N 3.286 124.617 121.223 0.180 0.000 2.490 14 L HA -0.007 4.333 4.340 0.001 0.000 0.274 14 L C 0.437 177.394 176.870 0.145 0.000 1.201 14 L CA -0.052 54.873 54.840 0.141 0.000 0.869 14 L CB 0.258 42.386 42.059 0.115 0.000 1.123 14 L HN 0.589 nan 8.230 nan 0.000 0.484 15 E N 0.729 120.993 120.200 0.107 0.000 2.312 15 E HA 0.488 4.839 4.350 0.001 0.000 0.259 15 E C 0.851 177.496 176.600 0.075 0.000 1.122 15 E CA 0.392 56.849 56.400 0.096 0.000 0.922 15 E CB 0.985 30.729 29.700 0.073 0.000 1.109 15 E HN 0.694 nan 8.360 nan 0.000 0.442 16 G N 0.556 109.396 108.800 0.067 0.000 2.175 16 G HA2 -0.296 3.664 3.960 0.001 0.000 0.244 16 G HA3 -0.296 3.664 3.960 0.001 0.000 0.244 16 G C 0.017 174.936 174.900 0.031 0.000 0.982 16 G CA 0.361 45.487 45.100 0.044 0.000 0.641 16 G HN 0.396 nan 8.290 nan 0.000 0.527 17 K N 0.439 120.865 120.400 0.044 0.000 2.413 17 K HA 0.751 5.072 4.320 0.001 0.000 0.257 17 K C 0.177 176.802 176.600 0.042 0.000 0.946 17 K CA -0.178 56.103 56.287 -0.009 0.000 0.823 17 K CB 1.379 33.816 32.500 -0.104 0.000 1.109 17 K HN 0.639 nan 8.250 nan 0.000 0.427 18 A N 4.340 127.171 122.820 0.018 0.000 2.354 18 A HA 0.252 4.573 4.320 0.001 0.000 0.281 18 A C -1.145 176.460 177.584 0.036 0.000 1.174 18 A CA -0.304 51.775 52.037 0.070 0.000 0.828 18 A CB -0.159 18.868 19.000 0.045 0.000 1.099 18 A HN 0.700 nan 8.150 nan 0.000 0.516 19 Y N 2.673 122.984 120.300 0.017 0.000 2.480 19 Y HA 0.235 4.785 4.550 0.001 0.000 0.341 19 Y C 1.495 177.402 175.900 0.012 0.000 1.031 19 Y CA 0.663 58.773 58.100 0.016 0.000 1.295 19 Y CB 0.741 39.212 38.460 0.019 0.000 1.162 19 Y HN 0.830 nan 8.280 nan 0.000 0.523 20 S N 0.998 116.751 115.700 0.089 0.000 2.641 20 S HA 0.067 4.538 4.470 0.001 0.000 0.261 20 S C 0.804 175.459 174.600 0.091 0.000 1.257 20 S CA -0.611 57.629 58.200 0.067 0.000 0.983 20 S CB 0.769 63.983 63.200 0.023 0.000 0.990 20 S HN 0.638 nan 8.310 nan 0.000 0.572 21 D N 0.965 121.399 120.400 0.057 0.000 2.144 21 D HA -0.023 4.618 4.640 0.001 0.000 0.199 21 D C 2.233 178.563 176.300 0.050 0.000 0.984 21 D CA 1.627 55.656 54.000 0.049 0.000 0.834 21 D CB -0.958 39.859 40.800 0.028 0.000 0.955 21 D HN 0.665 nan 8.370 nan 0.000 0.465 22 A N 1.425 124.269 122.820 0.040 0.000 1.892 22 A HA -0.224 4.096 4.320 0.001 0.000 0.218 22 A C 1.838 179.455 177.584 0.055 0.000 1.188 22 A CA 1.888 53.945 52.037 0.033 0.000 0.631 22 A CB -0.451 18.558 19.000 0.016 0.000 0.822 22 A HN 0.062 nan 8.150 nan 0.000 0.447 23 D N -0.587 119.861 120.400 0.079 0.000 2.117 23 D HA -0.094 4.546 4.640 0.001 0.000 0.197 23 D C 2.066 178.502 176.300 0.228 0.000 0.987 23 D CA 1.852 55.942 54.000 0.150 0.000 0.829 23 D CB -0.740 40.148 40.800 0.147 0.000 0.961 23 D HN 0.448 nan 8.370 nan 0.000 0.460 24 T N 1.150 115.811 114.554 0.179 0.000 2.708 24 T HA -0.122 4.228 4.350 0.001 0.000 0.266 24 T C 2.011 176.750 174.700 0.064 0.000 1.037 24 T CA 0.929 63.089 62.100 0.099 0.000 1.146 24 T CB -0.077 68.822 68.868 0.052 0.000 0.865 24 T HN 0.170 nan 8.240 nan 0.000 0.435 25 R N 0.876 121.408 120.500 0.053 0.000 2.096 25 R HA -0.049 4.292 4.340 0.001 0.000 0.235 25 R C 2.943 179.268 176.300 0.042 0.000 1.127 25 R CA 1.447 57.568 56.100 0.035 0.000 0.968 25 R CB -0.544 29.772 30.300 0.026 0.000 0.861 25 R HN 0.309 nan 8.270 nan 0.000 0.440 26 S N 0.995 116.728 115.700 0.056 0.000 2.368 26 S HA -0.114 4.356 4.470 0.001 0.000 0.224 26 S C 1.915 176.554 174.600 0.065 0.000 1.029 26 S CA 0.888 59.121 58.200 0.054 0.000 0.988 26 S CB -0.125 63.109 63.200 0.056 0.000 0.838 26 S HN 0.221 nan 8.310 nan 0.000 0.462 27 L N 2.109 123.387 121.223 0.091 0.000 2.017 27 L HA -0.048 4.293 4.340 0.001 0.000 0.208 27 L C 2.009 178.916 176.870 0.061 0.000 1.073 27 L CA 2.692 57.583 54.840 0.086 0.000 0.745 27 L CB -1.214 40.895 42.059 0.083 0.000 0.894 27 L HN 0.396 nan 8.230 nan 0.000 0.432 28 D N -0.788 119.640 120.400 0.047 0.000 2.092 28 D HA -0.176 4.465 4.640 0.001 0.000 0.193 28 D C 1.232 177.557 176.300 0.042 0.000 0.994 28 D CA 1.056 55.079 54.000 0.038 0.000 0.828 28 D CB 0.018 40.830 40.800 0.020 0.000 0.963 28 D HN 0.320 nan 8.370 nan 0.000 0.450 33 S N 1.135 116.866 115.700 0.052 0.000 2.383 33 S HA 0.030 4.500 4.470 0.001 0.000 0.227 33 S C 1.819 176.430 174.600 0.019 0.000 1.026 33 S CA 1.061 59.276 58.200 0.025 0.000 0.981 33 S CB -0.003 63.193 63.200 -0.006 0.000 0.818 33 S HN 0.252 nan 8.310 nan 0.000 0.472 34 I N 1.232 121.813 120.570 0.018 0.000 2.179 34 I HA -0.166 4.005 4.170 0.001 0.000 0.242 34 I C 2.361 178.532 176.117 0.090 0.000 1.088 34 I CA 1.813 63.103 61.300 -0.017 0.000 1.357 34 I CB -0.449 37.549 38.000 -0.004 0.000 1.051 34 I HN 0.357 nan 8.210 nan 0.000 0.409 35 D N 0.680 121.196 120.400 0.194 0.000 2.123 35 D HA -0.277 4.364 4.640 0.001 0.000 0.196 35 D C 2.129 178.519 176.300 0.150 0.000 0.992 35 D CA 1.349 55.513 54.000 0.274 0.000 0.833 35 D CB 0.028 41.016 40.800 0.313 0.000 0.954 35 D HN 0.304 nan 8.370 nan 0.000 0.455 36 E N -1.116 119.144 120.200 0.100 0.000 2.110 36 E HA -0.218 4.133 4.350 0.001 0.000 0.193 36 E C 1.904 178.509 176.600 0.009 0.000 0.988 36 E CA 0.759 57.190 56.400 0.051 0.000 0.804 36 E CB -0.318 29.406 29.700 0.040 0.000 0.745 36 E HN 0.451 nan 8.360 nan 0.000 0.458 37 F N 0.240 120.082 119.950 -0.180 0.000 2.075 37 F HA -0.192 4.336 4.527 0.000 0.000 0.297 37 F C 1.666 177.226 175.800 -0.399 0.000 1.113 37 F CA 1.604 59.410 58.000 -0.325 0.000 1.218 37 F CB -0.437 38.273 39.000 -0.484 0.000 0.984 37 F HN -0.001 nan 8.300 nan 0.000 0.472 38 F N 0.649 120.352 119.950 -0.413 0.000 2.134 38 F HA -0.159 4.368 4.527 0.001 0.000 0.299 38 F C 2.719 178.376 175.800 -0.239 0.000 1.097 38 F CA 1.718 59.380 58.000 -0.564 0.000 1.264 38 F CB -1.169 37.309 39.000 -0.870 0.000 1.001 38 F HN -0.087 nan 8.300 nan 0.000 0.479 39 S N -0.197 115.522 115.700 0.031 0.000 2.399 39 S HA -0.140 4.330 4.470 0.001 0.000 0.231 39 S C 2.205 176.788 174.600 -0.028 0.000 1.022 39 S CA 0.950 59.170 58.200 0.034 0.000 0.983 39 S CB -0.583 62.647 63.200 0.050 0.000 0.803 39 S HN 0.359 nan 8.310 nan 0.000 0.480 40 A N 1.129 123.891 122.820 -0.097 0.000 2.119 40 A HA 0.091 4.411 4.320 0.001 0.000 0.216 40 A C 0.987 178.484 177.584 -0.146 0.000 1.152 40 A CA 0.421 52.389 52.037 -0.115 0.000 0.708 40 A CB -0.126 18.794 19.000 -0.134 0.000 0.805 40 A HN 0.354 nan 8.150 nan 0.000 0.460 41 N N -0.008 118.591 118.700 -0.169 0.000 2.511 41 N HA 0.289 5.029 4.740 0.001 0.000 0.249 41 N C -2.464 172.974 175.510 -0.120 0.000 0.971 41 N CA -2.052 50.884 53.050 -0.191 0.000 0.938 41 N CB 1.767 40.062 38.487 -0.319 0.000 1.131 41 N HN -0.064 nan 8.380 nan 0.000 0.505 42 P HA 0.072 nan 4.420 nan 0.000 0.237 42 P C 1.195 178.425 177.300 -0.118 0.000 1.178 42 P CA 0.369 63.421 63.100 -0.079 0.000 0.766 42 P CB 0.127 31.787 31.700 -0.067 0.000 0.876 43 G N -0.916 107.742 108.800 -0.237 0.000 2.479 43 G HA2 -0.213 3.747 3.960 0.001 0.000 0.220 43 G HA3 -0.213 3.747 3.960 0.001 0.000 0.220 43 G C 0.054 174.746 174.900 -0.347 0.000 1.115 43 G CA 0.304 45.209 45.100 -0.324 0.000 0.757 43 G HN 0.239 nan 8.290 nan 0.000 0.560 44 Y N 0.138 120.420 120.300 -0.029 0.000 2.452 44 Y HA 0.386 4.936 4.550 0.001 0.000 0.348 44 Y C 1.432 177.340 175.900 0.014 0.000 0.985 44 Y CA -1.066 57.063 58.100 0.048 0.000 1.214 44 Y CB 0.863 39.399 38.460 0.126 0.000 1.136 44 Y HN -0.076 nan 8.280 nan 0.000 0.523 45 I N 1.863 122.515 120.570 0.137 0.000 2.252 45 I HA -0.223 3.947 4.170 0.001 0.000 0.245 45 I C 0.552 176.648 176.117 -0.035 0.000 1.102 45 I CA 1.059 62.373 61.300 0.023 0.000 1.385 45 I CB -0.062 37.927 38.000 -0.018 0.000 1.064 45 I HN 0.636 nan 8.210 nan 0.000 0.414 46 N N -0.238 118.417 118.700 -0.074 0.000 2.610 46 N HA 0.337 5.077 4.740 0.001 0.000 0.264 46 N C -1.447 173.897 175.510 -0.277 0.000 1.348 46 N CA -0.677 52.206 53.050 -0.279 0.000 0.819 46 N CB 2.331 40.532 38.487 -0.476 0.000 1.521 46 N HN -0.047 nan 8.380 nan 0.000 0.497 47 F N 0.751 120.243 119.950 -0.763 0.000 2.623 47 F HA 0.485 5.013 4.527 0.001 0.000 0.323 47 F C -1.964 173.292 175.800 -0.906 0.000 1.158 47 F CA -0.301 57.254 58.000 -0.743 0.000 1.030 47 F CB 1.164 39.700 39.000 -0.772 0.000 1.280 47 F HN 0.568 nan 8.300 nan 0.000 0.474 48 H N 6.415 124.881 119.070 -1.008 0.000 2.930 48 H HA 0.609 5.165 4.556 0.001 0.000 0.371 48 H C -0.985 173.780 175.328 -0.938 0.000 1.169 48 H CA -0.721 54.797 56.048 -0.882 0.000 1.157 48 H CB 2.693 32.161 29.762 -0.490 0.000 1.789 48 H HN 0.592 nan 8.280 nan 0.000 0.547 49 I N 2.018 122.119 120.570 -0.781 0.000 2.562 49 I HA 0.341 4.511 4.170 0.001 0.000 0.301 49 I C -0.982 174.694 176.117 -0.736 0.000 1.003 49 I CA -0.732 60.219 61.300 -0.582 0.000 1.127 49 I CB 1.423 39.217 38.000 -0.343 0.000 1.304 49 I HN 0.347 nan 8.210 nan 0.000 0.446 50 Y N 2.950 123.112 120.300 -0.230 0.000 2.492 50 Y HA 0.514 5.064 4.550 0.001 0.000 0.346 50 Y C -0.142 175.675 175.900 -0.138 0.000 0.997 50 Y CA -0.939 57.081 58.100 -0.134 0.000 1.025 50 Y CB 1.708 40.142 38.460 -0.042 0.000 1.263 50 Y HN 0.396 nan 8.280 nan 0.000 0.454 51 R N 0.744 121.251 120.500 0.013 0.000 2.615 51 R HA 0.504 4.844 4.340 0.001 0.000 0.270 51 R C -0.294 176.011 176.300 0.008 0.000 1.081 51 R CA -0.442 55.624 56.100 -0.057 0.000 1.154 51 R CB 0.906 31.083 30.300 -0.204 0.000 1.063 51 R HN 0.575 nan 8.270 nan 0.000 0.519 52 S N 0.712 116.391 115.700 -0.035 0.000 2.473 52 S HA 0.227 4.698 4.470 0.001 0.000 0.307 52 S C 0.184 174.757 174.600 -0.045 0.000 1.094 52 S CA -0.732 57.484 58.200 0.028 0.000 1.070 52 S CB 0.654 63.881 63.200 0.044 0.000 1.019 52 S HN 0.594 nan 8.310 nan 0.000 0.480 53 Y N 3.135 123.442 120.300 0.013 0.000 2.373 53 Y HA 0.159 4.709 4.550 0.001 0.000 0.293 53 Y C 1.421 177.319 175.900 -0.003 0.000 1.129 53 Y CA 0.840 58.941 58.100 0.002 0.000 1.226 53 Y CB 0.088 38.543 38.460 -0.008 0.000 1.000 53 Y HN 0.465 nan 8.280 nan 0.000 0.549 54 R N 0.314 120.893 120.500 0.130 0.000 2.438 54 R HA 0.072 4.412 4.340 0.001 0.000 0.287 54 R C 1.459 177.787 176.300 0.047 0.000 1.077 54 R CA 0.601 56.744 56.100 0.072 0.000 1.034 54 R CB 0.579 30.909 30.300 0.049 0.000 0.993 54 R HN 0.209 nan 8.270 nan 0.000 0.459 55 T N -2.238 112.340 114.554 0.039 0.000 3.007 55 T HA -0.131 4.219 4.350 0.001 0.000 0.270 55 T C 1.075 175.799 174.700 0.041 0.000 1.107 55 T CA 1.094 63.214 62.100 0.033 0.000 1.118 55 T CB -0.181 68.705 68.868 0.030 0.000 0.889 55 T HN 0.679 nan 8.240 nan 0.000 0.506 56 D N 0.806 121.232 120.400 0.043 0.000 2.363 56 D HA 0.087 4.728 4.640 0.001 0.000 0.226 56 D C 0.197 176.535 176.300 0.063 0.000 1.020 56 D CA -0.165 53.866 54.000 0.051 0.000 0.892 56 D CB -0.153 40.674 40.800 0.046 0.000 0.900 56 D HN 0.355 nan 8.370 nan 0.000 0.531 57 S N -0.690 115.048 115.700 0.062 0.000 2.549 57 S HA 0.285 4.755 4.470 0.001 0.000 0.280 57 S C -0.310 174.328 174.600 0.062 0.000 1.109 57 S CA -0.838 57.409 58.200 0.079 0.000 0.905 57 S CB 2.415 65.664 63.200 0.081 0.000 1.081 57 S HN -0.037 nan 8.310 nan 0.000 0.477 58 D N 0.454 120.899 120.400 0.075 0.000 2.422 58 D HA 0.195 4.835 4.640 0.001 0.000 0.218 58 D C 0.028 176.338 176.300 0.017 0.000 1.047 58 D CA 0.719 54.744 54.000 0.041 0.000 0.885 58 D CB 1.020 41.850 40.800 0.049 0.000 1.035 58 D HN 0.248 nan 8.370 nan 0.000 0.502 59 V N 0.875 120.809 119.914 0.032 0.000 3.012 59 V HA 0.452 4.572 4.120 0.001 0.000 0.307 59 V C -1.777 174.269 176.094 -0.080 0.000 1.166 59 V CA -0.706 61.539 62.300 -0.091 0.000 0.974 59 V CB 2.648 34.346 31.823 -0.208 0.000 1.040 59 V HN -0.145 nan 8.190 nan 0.000 0.428 60 I N 5.544 126.024 120.570 -0.150 0.000 2.545 60 I HA 0.562 4.732 4.170 0.001 0.000 0.292 60 I C -1.365 174.679 176.117 -0.122 0.000 1.040 60 I CA -0.384 60.924 61.300 0.013 0.000 1.068 60 I CB 2.105 40.200 38.000 0.158 0.000 1.251 60 I HN 0.458 nan 8.210 nan 0.000 0.424 61 F N 4.196 124.351 119.950 0.342 0.000 2.495 61 F HA 0.467 4.995 4.527 0.001 0.000 0.327 61 F C -0.711 175.285 175.800 0.327 0.000 1.103 61 F CA -0.503 57.680 58.000 0.305 0.000 0.949 61 F CB 1.795 41.073 39.000 0.464 0.000 1.142 61 F HN 0.390 nan 8.300 nan 0.000 0.457 62 W N 6.507 127.894 121.300 0.146 0.000 2.781 62 W HA 0.605 5.266 4.660 0.000 0.000 0.333 62 W C -2.056 174.492 176.519 0.048 0.000 1.047 62 W CA -1.791 55.539 57.345 -0.024 0.000 1.236 62 W CB 0.933 30.213 29.460 -0.300 0.000 1.394 62 W HN 0.483 nan 8.180 nan 0.000 0.466 63 Y N 2.111 122.423 120.300 0.020 0.000 2.625 63 Y HA 0.856 5.406 4.550 0.000 0.000 0.338 63 Y C -1.002 174.908 175.900 0.016 0.000 1.123 63 Y CA -1.668 56.345 58.100 -0.145 0.000 1.046 63 Y CB 1.340 39.772 38.460 -0.047 0.000 1.299 63 Y HN 0.174 nan 8.280 nan 0.000 0.464 64 S N 0.843 116.692 115.700 0.249 0.000 2.541 64 S HA 0.789 5.259 4.470 0.001 0.000 0.271 64 S C -1.374 173.451 174.600 0.376 0.000 1.133 64 S CA -0.811 57.566 58.200 0.295 0.000 0.876 64 S CB 1.827 65.144 63.200 0.195 0.000 1.105 64 S HN 0.884 nan 8.310 nan 0.000 0.470 65 S N 0.036 115.952 115.700 0.361 0.000 2.552 65 S HA 0.394 4.865 4.470 0.001 0.000 0.272 65 S C -0.079 174.692 174.600 0.286 0.000 1.150 65 S CA -0.714 57.639 58.200 0.256 0.000 0.849 65 S CB 1.165 64.490 63.200 0.210 0.000 1.113 65 S HN 0.668 nan 8.310 nan 0.000 0.458 66 R N 1.267 121.879 120.500 0.186 0.000 2.276 66 R HA 0.142 4.483 4.340 0.001 0.000 0.203 66 R C 0.249 176.724 176.300 0.291 0.000 1.017 66 R CA 0.272 56.509 56.100 0.229 0.000 1.010 66 R CB -0.034 30.331 30.300 0.109 0.000 0.900 66 R HN 0.405 nan 8.270 nan 0.000 0.469 67 N N 1.297 120.084 118.700 0.145 0.000 2.469 67 N HA 0.095 4.835 4.740 0.001 0.000 0.253 67 N C -1.883 173.579 175.510 -0.080 0.000 0.970 67 N CA -2.196 50.872 53.050 0.029 0.000 0.940 67 N CB 1.637 40.091 38.487 -0.055 0.000 1.128 67 N HN -0.137 nan 8.380 nan 0.000 0.503 68 P HA -0.044 nan 4.420 nan 0.000 0.220 68 P C 0.202 177.386 177.300 -0.194 0.000 1.148 68 P CA 0.902 63.725 63.100 -0.461 0.000 0.803 68 P CB 0.666 32.052 31.700 -0.524 0.000 0.782 69 D N -0.402 119.932 120.400 -0.111 0.000 2.234 69 D HA 0.039 4.679 4.640 0.001 0.000 0.205 69 D C 1.370 177.650 176.300 -0.033 0.000 0.962 69 D CA 0.420 54.383 54.000 -0.062 0.000 0.855 69 D CB -0.342 40.427 40.800 -0.052 0.000 0.951 69 D HN 0.208 nan 8.370 nan 0.000 0.500 73 L N 2.243 123.498 121.223 0.054 0.000 2.042 73 L HA 0.052 4.393 4.340 0.001 0.000 0.210 73 L C 2.454 179.307 176.870 -0.029 0.000 1.076 73 L CA 2.844 57.707 54.840 0.038 0.000 0.749 73 L CB -0.801 41.323 42.059 0.109 0.000 0.893 73 L HN 0.357 nan 8.230 nan 0.000 0.432 74 A N -0.696 122.133 122.820 0.014 0.000 1.898 74 A HA -0.209 4.112 4.320 0.001 0.000 0.216 74 A C 2.421 179.878 177.584 -0.211 0.000 1.181 74 A CA 1.773 53.647 52.037 -0.271 0.000 0.620 74 A CB -0.662 18.040 19.000 -0.496 0.000 0.819 74 A HN 0.432 nan 8.150 nan 0.000 0.442 75 K N 0.332 120.756 120.400 0.041 0.000 2.057 75 K HA -0.169 4.152 4.320 0.001 0.000 0.207 75 K C 1.698 178.301 176.600 0.005 0.000 1.049 75 K CA 1.935 58.303 56.287 0.134 0.000 0.931 75 K CB -0.300 32.318 32.500 0.196 0.000 0.714 75 K HN 0.645 nan 8.250 nan 0.000 0.440 76 E N -0.031 120.138 120.200 -0.052 0.000 2.150 76 E HA -0.180 4.171 4.350 0.001 0.000 0.193 76 E C 2.154 178.639 176.600 -0.193 0.000 0.985 76 E CA 0.715 57.063 56.400 -0.086 0.000 0.814 76 E CB -0.044 29.611 29.700 -0.074 0.000 0.752 76 E HN 0.125 nan 8.360 nan 0.000 0.466 77 R N 0.999 121.289 120.500 -0.350 0.000 2.070 77 R HA -0.124 4.216 4.340 0.001 0.000 0.233 77 R C 2.079 178.095 176.300 -0.474 0.000 1.137 77 R CA 1.358 57.114 56.100 -0.573 0.000 0.945 77 R CB -0.826 28.747 30.300 -1.211 0.000 0.845 77 R HN 0.012 nan 8.270 nan 0.000 0.430 78 V N 0.758 120.414 119.914 -0.429 0.000 2.261 78 V HA -0.251 3.869 4.120 0.001 0.000 0.246 78 V C 2.452 178.355 176.094 -0.318 0.000 1.047 78 V CA 2.257 64.306 62.300 -0.418 0.000 1.015 78 V CB -0.683 30.892 31.823 -0.412 0.000 0.642 78 V HN 0.436 nan 8.190 nan 0.000 0.446 79 Q N 0.144 119.872 119.800 -0.121 0.000 2.096 79 Q HA -0.196 4.144 4.340 0.001 0.000 0.204 79 Q C 2.152 178.112 176.000 -0.067 0.000 0.982 79 Q CA 2.224 58.027 55.803 0.001 0.000 0.850 79 Q CB -0.480 28.320 28.738 0.103 0.000 0.901 79 Q HN 0.630 nan 8.270 nan 0.000 0.422 80 A N -0.320 122.432 122.820 -0.114 0.000 1.933 80 A HA -0.062 4.259 4.320 0.001 0.000 0.218 80 A C 1.505 179.020 177.584 -0.116 0.000 1.175 80 A CA 1.183 53.156 52.037 -0.107 0.000 0.628 80 A CB -0.424 18.495 19.000 -0.134 0.000 0.814 80 A HN 0.374 nan 8.150 nan 0.000 0.444 84 P HA 0.056 nan 4.420 nan 0.000 0.226 84 P C 0.979 178.304 177.300 0.042 0.000 1.153 84 P CA 1.067 64.182 63.100 0.024 0.000 0.777 84 P CB 0.111 31.815 31.700 0.008 0.000 0.794 85 I N -7.230 113.385 120.570 0.075 0.000 4.442 85 I HA 0.643 4.813 4.170 0.001 0.000 0.331 85 I C 0.225 176.441 176.117 0.165 0.000 1.364 85 I CA -0.599 60.774 61.300 0.122 0.000 1.207 85 I CB 0.726 38.832 38.000 0.176 0.000 1.298 85 I HN -0.267 nan 8.210 nan 0.000 0.463 86 A N 1.213 124.128 122.820 0.159 0.000 2.609 86 A HA 0.788 5.109 4.320 0.001 0.000 0.291 86 A C -0.939 176.800 177.584 0.257 0.000 1.096 86 A CA -0.279 51.889 52.037 0.218 0.000 0.684 86 A CB 1.772 20.924 19.000 0.255 0.000 1.282 86 A HN 0.442 nan 8.150 nan 0.000 0.412 87 V N -1.139 118.937 119.914 0.271 0.000 2.815 87 V HA 0.879 4.999 4.120 0.001 0.000 0.314 87 V C 0.223 176.435 176.094 0.198 0.000 1.064 87 V CA -0.408 62.026 62.300 0.224 0.000 0.952 87 V CB 1.512 33.410 31.823 0.125 0.000 1.020 87 V HN 1.268 nan 8.190 nan 0.000 0.439 88 S N 1.637 117.328 115.700 -0.014 0.000 2.523 88 S HA 0.375 4.846 4.470 0.001 0.000 0.275 88 S C 1.133 175.641 174.600 -0.154 0.000 1.281 88 S CA 0.067 57.999 58.200 -0.446 0.000 1.050 88 S CB 1.077 63.913 63.200 -0.606 0.000 0.937 88 S HN 1.383 nan 8.310 nan 0.000 0.492 89 S N 4.083 119.725 115.700 -0.097 0.000 2.517 89 S HA 0.331 4.801 4.470 0.001 0.000 0.214 89 S C -0.132 174.553 174.600 0.141 0.000 0.991 89 S CA -0.443 57.778 58.200 0.036 0.000 0.906 89 S CB -0.212 63.030 63.200 0.070 0.000 0.789 89 S HN 0.711 nan 8.310 nan 0.000 0.513 90 F N 1.669 121.567 119.950 -0.087 0.000 2.708 90 F HA 0.541 5.069 4.527 0.001 0.000 0.309 90 F C -1.688 174.091 175.800 -0.036 0.000 1.120 90 F CA -0.383 57.596 58.000 -0.036 0.000 0.978 90 F CB 1.168 40.170 39.000 0.003 0.000 1.283 90 F HN 0.107 nan 8.300 nan 0.000 0.439 91 S N 2.537 117.704 115.700 -0.888 0.000 2.541 91 S HA 0.899 5.369 4.470 0.001 0.000 0.271 91 S C -1.308 172.696 174.600 -0.994 0.000 1.133 91 S CA -0.150 57.663 58.200 -0.646 0.000 0.876 91 S CB 1.630 64.684 63.200 -0.244 0.000 1.105 91 S HN 1.379 nan 8.310 nan 0.000 0.470 92 S N 1.119 116.543 115.700 -0.461 0.000 2.564 92 S HA 0.831 5.301 4.470 0.001 0.000 0.274 92 S C -1.122 173.430 174.600 -0.081 0.000 1.124 92 S CA -0.816 57.236 58.200 -0.246 0.000 0.869 92 S CB 1.391 64.582 63.200 -0.016 0.000 1.105 92 S HN 1.284 nan 8.310 nan 0.000 0.472 93 I N 1.821 122.358 120.570 -0.055 0.000 2.533 93 I HA 0.769 4.940 4.170 0.001 0.000 0.290 93 I C -0.696 175.411 176.117 -0.017 0.000 1.056 93 I CA 0.159 61.455 61.300 -0.006 0.000 1.057 93 I CB 1.960 39.974 38.000 0.024 0.000 1.240 93 I HN 1.146 nan 8.210 nan 0.000 0.423 94 S N 6.141 121.821 115.700 -0.034 0.000 2.688 94 S HA 0.734 5.204 4.470 0.001 0.000 0.275 94 S C -1.091 173.366 174.600 -0.240 0.000 1.175 94 S CA -0.848 57.268 58.200 -0.140 0.000 0.818 94 S CB 1.340 64.447 63.200 -0.156 0.000 1.157 94 S HN 0.468 nan 8.310 nan 0.000 0.482 95 I N 1.276 121.548 120.570 -0.497 0.000 2.466 95 I HA 0.397 4.567 4.170 0.001 0.000 0.289 95 I C -1.282 174.572 176.117 -0.438 0.000 1.026 95 I CA -0.665 60.259 61.300 -0.628 0.000 1.078 95 I CB 1.424 38.801 38.000 -1.039 0.000 1.249 95 I HN 0.645 nan 8.210 nan 0.000 0.429 96 Y N 3.358 123.596 120.300 -0.104 0.000 2.610 96 Y HA 0.030 4.580 4.550 0.001 0.000 0.332 96 Y C 0.709 176.755 175.900 0.242 0.000 1.201 96 Y CA 0.156 58.310 58.100 0.090 0.000 1.465 96 Y CB 0.200 38.709 38.460 0.081 0.000 1.283 96 Y HN 0.449 nan 8.280 nan 0.000 0.563 97 D N 3.266 123.982 120.400 0.527 0.000 2.365 97 D HA 0.067 4.708 4.640 0.001 0.000 0.237 97 D C 0.126 176.673 176.300 0.413 0.000 1.190 97 D CA -0.063 54.232 54.000 0.491 0.000 0.867 97 D CB 0.563 41.637 40.800 0.456 0.000 1.050 97 D HN 0.661 nan 8.370 nan 0.000 0.491 98 E N 1.400 121.801 120.200 0.336 0.000 2.489 98 E HA -0.063 4.287 4.350 0.001 0.000 0.193 98 E C 1.744 178.521 176.600 0.295 0.000 1.057 98 E CA 0.057 56.635 56.400 0.296 0.000 0.866 98 E CB 0.322 30.139 29.700 0.194 0.000 0.916 98 E HN 0.554 nan 8.360 nan 0.000 0.500 99 S N 1.484 117.337 115.700 0.255 0.000 2.368 99 S HA -0.074 4.396 4.470 0.001 0.000 0.225 99 S C -0.768 173.936 174.600 0.174 0.000 1.030 99 S CA 0.657 58.974 58.200 0.196 0.000 0.999 99 S CB -1.158 62.144 63.200 0.169 0.000 0.844 99 S HN 0.090 nan 8.310 nan 0.000 0.459 100 P HA -0.004 nan 4.420 nan 0.000 0.217 100 P C 0.773 178.051 177.300 -0.036 0.000 1.150 100 P CA 1.048 64.177 63.100 0.048 0.000 0.832 100 P CB -0.222 31.476 31.700 -0.003 0.000 0.787 101 Y N -0.471 119.885 120.300 0.092 0.000 2.263 101 Y HA -0.081 4.470 4.550 0.000 0.000 0.292 101 Y C 2.165 178.106 175.900 0.070 0.000 1.130 101 Y CA 1.084 59.231 58.100 0.078 0.000 1.179 101 Y CB -1.003 37.513 38.460 0.093 0.000 0.998 101 Y HN -0.064 nan 8.280 nan 0.000 0.532 102 N N 0.214 119.045 118.700 0.219 0.000 2.331 102 N HA -0.009 4.731 4.740 0.001 0.000 0.180 102 N C 0.869 176.439 175.510 0.100 0.000 1.019 102 N CA 0.796 53.934 53.050 0.146 0.000 0.881 102 N CB -0.451 38.118 38.487 0.137 0.000 0.972 102 N HN 0.231 nan 8.380 nan 0.000 0.435 106 K N 0.267 120.739 120.400 0.120 0.000 2.395 106 K HA 0.914 5.234 4.320 0.001 0.000 0.245 106 K C -0.714 175.996 176.600 0.182 0.000 1.017 106 K CA -0.568 55.813 56.287 0.156 0.000 0.852 106 K CB 0.957 33.581 32.500 0.206 0.000 1.311 106 K HN 0.374 nan 8.250 nan 0.000 0.452 107 K N 1.550 122.033 120.400 0.138 0.000 2.265 107 K HA 0.341 4.661 4.320 0.001 0.000 0.267 107 K C 0.915 177.498 176.600 -0.028 0.000 0.994 107 K CA -0.501 55.827 56.287 0.068 0.000 0.860 107 K CB 1.627 34.147 32.500 0.032 0.000 1.099 107 K HN 0.587 nan 8.250 nan 0.000 0.448 108 L N 3.023 124.143 121.223 -0.172 0.000 2.043 108 L HA -0.260 4.081 4.340 0.001 0.000 0.212 108 L C 2.341 178.990 176.870 -0.368 0.000 1.075 108 L CA 1.887 56.390 54.840 -0.562 0.000 0.752 108 L CB -0.056 41.678 42.059 -0.542 0.000 0.891 108 L HN 0.789 nan 8.230 nan 0.000 0.432 109 E N -0.449 119.614 120.200 -0.229 0.000 2.085 109 E HA -0.291 4.059 4.350 0.001 0.000 0.194 109 E C 1.685 178.222 176.600 -0.105 0.000 0.994 109 E CA 1.728 58.025 56.400 -0.173 0.000 0.801 109 E CB -0.034 29.605 29.700 -0.102 0.000 0.743 109 E HN 0.567 nan 8.360 nan 0.000 0.453 110 D N -0.197 120.170 120.400 -0.056 0.000 2.123 110 D HA -0.146 4.494 4.640 0.001 0.000 0.196 110 D C 1.984 178.295 176.300 0.019 0.000 0.992 110 D CA 1.140 55.137 54.000 -0.005 0.000 0.833 110 D CB -0.494 40.322 40.800 0.027 0.000 0.954 110 D HN 0.064 nan 8.370 nan 0.000 0.455 111 S N -0.329 115.383 115.700 0.021 0.000 2.382 111 S HA -0.060 4.411 4.470 0.001 0.000 0.228 111 S C 2.029 176.700 174.600 0.117 0.000 1.027 111 S CA 0.529 58.798 58.200 0.115 0.000 0.991 111 S CB -0.214 63.102 63.200 0.193 0.000 0.823 111 S HN 0.193 nan 8.310 nan 0.000 0.469 112 L N 0.516 121.720 121.223 -0.031 0.000 2.362 112 L HA 0.038 4.378 4.340 0.001 0.000 0.219 112 L C 2.430 179.279 176.870 -0.035 0.000 1.134 112 L CA 0.867 55.646 54.840 -0.102 0.000 0.807 112 L CB -0.335 41.547 42.059 -0.296 0.000 0.927 112 L HN 0.222 nan 8.230 nan 0.000 0.447 113 R N -0.447 120.049 120.500 -0.006 0.000 2.300 113 R HA 0.188 4.529 4.340 0.001 0.000 0.199 113 R C 0.363 176.695 176.300 0.054 0.000 0.920 113 R CA -0.141 55.969 56.100 0.017 0.000 1.046 113 R CB 0.099 30.401 30.300 0.004 0.000 0.984 113 R HN 0.247 nan 8.270 nan 0.000 0.493 114 L N 2.245 123.514 121.223 0.078 0.000 2.439 114 L HA 0.166 4.506 4.340 0.001 0.000 0.269 114 L C -1.964 174.957 176.870 0.084 0.000 1.179 114 L CA -1.986 52.904 54.840 0.085 0.000 0.828 114 L CB 0.012 42.135 42.059 0.107 0.000 1.106 114 L HN -0.256 nan 8.230 nan 0.000 0.467 115 P HA 0.002 nan 4.420 nan 0.000 0.262 115 P C -2.332 174.974 177.300 0.010 0.000 1.182 115 P CA -0.565 62.558 63.100 0.038 0.000 0.761 115 P CB -0.229 31.489 31.700 0.031 0.000 0.795 116 P HA 0.075 nan 4.420 nan 0.000 0.272 116 P C -0.131 177.154 177.300 -0.025 0.000 1.223 116 P CA 0.136 63.157 63.100 -0.131 0.000 0.784 116 P CB 0.769 32.138 31.700 -0.551 0.000 0.923 117 L N 1.947 123.208 121.223 0.062 0.000 2.479 117 L HA 0.290 4.630 4.340 0.001 0.000 0.249 117 L C 2.481 179.362 176.870 0.019 0.000 1.178 117 L CA -0.505 54.366 54.840 0.053 0.000 0.811 117 L CB 0.081 42.196 42.059 0.093 0.000 1.187 117 L HN 0.450 nan 8.230 nan 0.000 0.480 118 R N -0.284 120.171 120.500 -0.075 0.000 2.096 118 R HA -0.088 4.252 4.340 0.001 0.000 0.235 118 R C -0.389 175.675 176.300 -0.394 0.000 1.127 118 R CA 1.255 57.167 56.100 -0.314 0.000 0.968 118 R CB 0.103 30.083 30.300 -0.534 0.000 0.861 118 R HN 0.456 nan 8.270 nan 0.000 0.440 119 Y N -1.713 118.660 120.300 0.122 0.000 2.549 119 Y HA 0.444 4.994 4.550 0.000 0.000 0.339 119 Y C -0.860 175.081 175.900 0.068 0.000 1.053 119 Y CA -1.324 56.836 58.100 0.100 0.000 1.105 119 Y CB 1.410 39.869 38.460 -0.001 0.000 1.258 119 Y HN -0.119 nan 8.280 nan 0.000 0.478 120 F N 1.250 121.130 119.950 -0.117 0.000 2.561 120 F HA 0.758 5.285 4.527 0.000 0.000 0.313 120 F C -1.785 173.809 175.800 -0.343 0.000 1.126 120 F CA -1.153 56.597 58.000 -0.415 0.000 0.918 120 F CB 1.266 39.595 39.000 -1.118 0.000 1.199 120 F HN 0.220 nan 8.300 nan 0.000 0.444 121 V N 5.041 124.440 119.914 -0.858 0.000 2.540 121 V HA 0.906 5.027 4.120 0.001 0.000 0.302 121 V C -0.608 174.959 176.094 -0.880 0.000 1.035 121 V CA -0.542 61.373 62.300 -0.642 0.000 0.873 121 V CB 1.368 32.984 31.823 -0.345 0.000 0.992 121 V HN 1.031 nan 8.190 nan 0.000 0.428 122 A N 4.845 127.295 122.820 -0.617 0.000 2.414 122 A HA 1.022 5.342 4.320 0.001 0.000 0.306 122 A C -1.426 176.067 177.584 -0.152 0.000 1.054 122 A CA -0.552 51.175 52.037 -0.516 0.000 0.724 122 A CB 1.732 20.433 19.000 -0.498 0.000 1.267 122 A HN 1.331 nan 8.150 nan 0.000 0.418 123 Y N -0.619 119.571 120.300 -0.185 0.000 2.592 123 Y HA 0.780 5.331 4.550 0.001 0.000 0.334 123 Y C -3.332 172.554 175.900 -0.022 0.000 1.136 123 Y CA -2.749 55.267 58.100 -0.139 0.000 1.042 123 Y CB 0.562 38.972 38.460 -0.082 0.000 1.325 123 Y HN 0.463 nan 8.280 nan 0.000 0.457 127 K N 1.256 121.845 120.400 0.315 0.000 2.340 127 K HA 0.651 4.971 4.320 0.001 0.000 0.244 127 K C -0.375 176.425 176.600 0.334 0.000 0.973 127 K CA -0.895 55.524 56.287 0.221 0.000 0.828 127 K CB 1.688 34.162 32.500 -0.045 0.000 1.226 127 K HN 0.785 nan 8.250 nan 0.000 0.437 128 T N -1.090 113.652 114.554 0.313 0.000 2.926 128 T HA 0.072 4.422 4.350 0.001 0.000 0.307 128 T C -1.939 173.015 174.700 0.423 0.000 1.059 128 T CA -1.266 61.035 62.100 0.335 0.000 1.122 128 T CB 0.553 69.618 68.868 0.328 0.000 0.972 128 T HN 0.215 nan 8.240 nan 0.000 0.545 129 P HA -0.166 nan 4.420 nan 0.000 0.216 129 P C 1.334 178.839 177.300 0.342 0.000 1.154 129 P CA 1.319 64.636 63.100 0.361 0.000 0.865 129 P CB -0.066 31.772 31.700 0.230 0.000 0.789 130 D N -1.105 119.476 120.400 0.302 0.000 2.203 130 D HA -0.243 4.397 4.640 0.001 0.000 0.199 130 D C 1.949 178.342 176.300 0.154 0.000 0.997 130 D CA 0.940 55.096 54.000 0.260 0.000 0.863 130 D CB -1.447 39.559 40.800 0.343 0.000 0.928 130 D HN 0.399 nan 8.370 nan 0.000 0.458 131 W N 1.410 122.660 121.300 -0.083 0.000 2.317 131 W HA -0.292 4.368 4.660 0.001 0.000 0.318 131 W C 1.553 177.807 176.519 -0.443 0.000 1.227 131 W CA 1.178 58.189 57.345 -0.556 0.000 1.269 131 W CB -0.494 28.598 29.460 -0.613 0.000 1.155 131 W HN -0.008 nan 8.180 nan 0.000 0.484 132 Y N 0.593 120.823 120.300 -0.118 0.000 2.439 132 Y HA -0.050 4.500 4.550 0.001 0.000 0.292 132 Y C 2.416 178.179 175.900 -0.228 0.000 1.130 132 Y CA 1.029 58.998 58.100 -0.219 0.000 1.254 132 Y CB -0.822 37.660 38.460 0.037 0.000 1.000 132 Y HN -0.145 nan 8.280 nan 0.000 0.554 133 L N -0.193 121.009 121.223 -0.035 0.000 2.591 133 L HA 0.057 4.397 4.340 0.001 0.000 0.228 133 L C 0.248 177.037 176.870 -0.137 0.000 1.133 133 L CA 0.006 54.819 54.840 -0.045 0.000 0.880 133 L CB -0.225 41.847 42.059 0.022 0.000 1.033 133 L HN 0.104 nan 8.230 nan 0.000 0.450 134 L N 0.110 121.151 121.223 -0.303 0.000 2.439 134 L HA 0.067 4.408 4.340 0.001 0.000 0.269 134 L C 0.132 176.825 176.870 -0.295 0.000 1.179 134 L CA -0.541 54.089 54.840 -0.351 0.000 0.828 134 L CB 0.279 41.964 42.059 -0.623 0.000 1.106 134 L HN 0.037 nan 8.230 nan 0.000 0.467 135 D N 1.075 121.355 120.400 -0.201 0.000 2.525 135 D HA -0.137 4.504 4.640 0.001 0.000 0.235 135 D C 0.675 176.883 176.300 -0.153 0.000 1.137 135 D CA 0.254 54.181 54.000 -0.123 0.000 0.868 135 D CB 0.403 41.154 40.800 -0.082 0.000 1.180 135 D HN 0.350 nan 8.370 nan 0.000 0.465 136 F N 1.960 121.789 119.950 -0.203 0.000 2.115 136 F HA -0.288 4.239 4.527 0.001 0.000 0.300 136 F C 1.905 177.589 175.800 -0.193 0.000 1.092 136 F CA 1.799 59.679 58.000 -0.199 0.000 1.245 136 F CB 0.104 39.025 39.000 -0.132 0.000 0.995 136 F HN 0.365 nan 8.300 nan 0.000 0.481 137 D N -0.405 119.950 120.400 -0.076 0.000 2.087 137 D HA -0.193 4.447 4.640 0.001 0.000 0.192 137 D C 2.057 178.218 176.300 -0.232 0.000 0.993 137 D CA 2.350 56.270 54.000 -0.133 0.000 0.828 137 D CB -0.375 40.406 40.800 -0.031 0.000 0.968 137 D HN 0.332 nan 8.370 nan 0.000 0.448 138 T N 0.853 115.274 114.554 -0.221 0.000 2.684 138 T HA -0.157 4.193 4.350 0.001 0.000 0.267 138 T C 2.166 176.657 174.700 -0.348 0.000 1.036 138 T CA 1.141 63.099 62.100 -0.236 0.000 1.148 138 T CB -0.196 68.535 68.868 -0.230 0.000 0.863 138 T HN 0.210 nan 8.240 nan 0.000 0.436 139 R N 0.764 120.934 120.500 -0.550 0.000 2.091 139 R HA -0.048 4.292 4.340 0.001 0.000 0.238 139 R C 2.617 178.668 176.300 -0.415 0.000 1.136 139 R CA 1.348 57.030 56.100 -0.696 0.000 0.959 139 R CB -0.213 29.498 30.300 -0.982 0.000 0.856 139 R HN 0.338 nan 8.270 nan 0.000 0.437 140 K N 0.869 120.947 120.400 -0.536 0.000 2.097 140 K HA -0.193 4.127 4.320 0.001 0.000 0.206 140 K C 2.034 178.343 176.600 -0.486 0.000 1.049 140 K CA 1.365 57.304 56.287 -0.580 0.000 0.933 140 K CB 0.071 32.167 32.500 -0.673 0.000 0.717 140 K HN 0.169 nan 8.250 nan 0.000 0.442 141 E N 0.674 120.715 120.200 -0.266 0.000 2.028 141 E HA -0.130 4.220 4.350 0.001 0.000 0.191 141 E C 0.709 177.307 176.600 -0.003 0.000 0.988 141 E CA 0.609 56.956 56.400 -0.088 0.000 0.799 141 E CB -0.048 29.624 29.700 -0.047 0.000 0.755 141 E HN 0.211 nan 8.360 nan 0.000 0.447 145 E N 1.394 121.704 120.200 0.183 0.000 2.051 145 E HA -0.232 4.118 4.350 0.001 0.000 0.192 145 E C 1.772 178.438 176.600 0.111 0.000 0.991 145 E CA 1.833 58.305 56.400 0.120 0.000 0.799 145 E CB 0.156 29.924 29.700 0.113 0.000 0.748 145 E HN 0.503 nan 8.360 nan 0.000 0.449 146 H N 0.341 119.443 119.070 0.054 0.000 2.299 146 H HA -0.056 4.500 4.556 0.001 0.000 0.302 146 H C 2.147 177.493 175.328 0.031 0.000 1.078 146 H CA 2.154 58.220 56.048 0.029 0.000 1.323 146 H CB -0.284 29.486 29.762 0.014 0.000 1.381 146 H HN 0.139 nan 8.280 nan 0.000 0.498 147 I N 0.237 120.819 120.570 0.021 0.000 2.208 147 I HA -0.224 3.946 4.170 0.001 0.000 0.245 147 I C 1.592 177.667 176.117 -0.070 0.000 1.097 147 I CA 1.077 62.360 61.300 -0.028 0.000 1.363 147 I CB -0.198 37.866 38.000 0.106 0.000 1.051 147 I HN 0.205 nan 8.210 nan 0.000 0.413 159 I N 2.632 123.226 120.570 0.041 0.000 2.683 159 I HA 0.237 4.407 4.170 0.001 0.000 0.286 159 I C 0.493 176.620 176.117 0.018 0.000 1.175 159 I CA 0.258 61.575 61.300 0.027 0.000 1.429 159 I CB 0.639 38.667 38.000 0.046 0.000 1.371 159 I HN 0.135 nan 8.210 nan 0.000 0.569 160 R N 4.299 124.800 120.500 0.002 0.000 2.407 160 R HA 0.553 4.893 4.340 0.001 0.000 0.303 160 R C -0.862 175.309 176.300 -0.215 0.000 0.981 160 R CA -0.494 55.551 56.100 -0.093 0.000 0.905 160 R CB 1.597 31.882 30.300 -0.026 0.000 1.099 160 R HN 0.539 nan 8.270 nan 0.000 0.459 161 S N 2.230 117.708 115.700 -0.370 0.000 2.561 161 S HA 0.444 4.914 4.470 0.001 0.000 0.303 161 S C -1.476 172.842 174.600 -0.470 0.000 1.110 161 S CA -0.746 57.236 58.200 -0.364 0.000 1.034 161 S CB 0.792 63.970 63.200 -0.037 0.000 1.010 161 S HN 0.399 nan 8.310 nan 0.000 0.482 162 Y N 0.754 120.995 120.300 -0.097 0.000 2.326 162 Y HA 0.391 4.942 4.550 0.000 0.000 0.329 162 Y C 0.535 176.427 175.900 -0.013 0.000 0.973 162 Y CA -0.901 57.281 58.100 0.137 0.000 1.162 162 Y CB 1.191 39.863 38.460 0.353 0.000 1.147 162 Y HN 0.392 nan 8.280 nan 0.000 0.456 163 T N 2.977 117.666 114.554 0.226 0.000 2.817 163 T HA 0.435 4.786 4.350 0.001 0.000 0.293 163 T C 0.184 175.046 174.700 0.270 0.000 0.964 163 T CA -0.475 61.721 62.100 0.160 0.000 1.085 163 T CB 0.447 69.403 68.868 0.147 0.000 0.921 163 T HN 0.709 nan 8.240 nan 0.000 0.502 164 T N 1.000 115.667 114.554 0.188 0.000 2.876 164 T HA 0.679 5.030 4.350 0.001 0.000 0.289 164 T C -0.885 173.980 174.700 0.276 0.000 1.014 164 T CA -1.023 61.150 62.100 0.122 0.000 0.986 164 T CB 0.991 69.742 68.868 -0.195 0.000 1.021 164 T HN 0.540 nan 8.240 nan 0.000 0.458 165 Y N 0.530 120.917 120.300 0.144 0.000 2.420 165 Y HA 0.745 5.296 4.550 0.001 0.000 0.334 165 Y C 0.374 176.247 175.900 -0.045 0.000 1.094 165 Y CA -1.072 57.062 58.100 0.055 0.000 1.126 165 Y CB 1.914 40.529 38.460 0.260 0.000 1.217 165 Y HN 0.754 nan 8.280 nan 0.000 0.462 166 S N 1.025 116.652 115.700 -0.121 0.000 3.073 166 S HA 0.328 4.799 4.470 0.001 0.000 0.252 166 S C -0.890 173.641 174.600 -0.115 0.000 0.953 166 S CA -0.610 57.523 58.200 -0.112 0.000 1.105 166 S CB -1.171 61.953 63.200 -0.127 0.000 1.070 166 S HN 0.476 nan 8.310 nan 0.000 0.574 167 F N 2.934 122.877 119.950 -0.011 0.000 2.604 167 F HA 0.390 4.917 4.527 0.001 0.000 0.393 167 F C 1.841 177.636 175.800 -0.009 0.000 1.043 167 F CA 1.665 59.633 58.000 -0.053 0.000 1.227 167 F CB -0.177 38.776 39.000 -0.078 0.000 1.016 167 F HN 0.515 nan 8.300 nan 0.000 0.556 168 G N 3.224 112.099 108.800 0.125 0.000 2.189 168 G HA2 -0.339 3.621 3.960 0.001 0.000 0.267 168 G HA3 -0.339 3.621 3.960 0.001 0.000 0.267 168 G C 0.639 175.574 174.900 0.058 0.000 0.975 168 G CA 0.572 45.725 45.100 0.087 0.000 0.644 168 G HN 0.972 nan 8.290 nan 0.000 0.537 169 I N -3.471 117.124 120.570 0.041 0.000 4.442 169 I HA 0.657 4.827 4.170 0.001 0.000 0.331 169 I C 0.619 176.732 176.117 -0.006 0.000 1.364 169 I CA 0.209 61.525 61.300 0.027 0.000 1.207 169 I CB 0.813 38.844 38.000 0.051 0.000 1.298 169 I HN 0.542 nan 8.210 nan 0.000 0.463 170 G N 0.292 109.075 108.800 -0.027 0.000 2.600 170 G HA2 0.239 4.200 3.960 0.001 0.000 0.293 170 G HA3 0.239 4.200 3.960 0.001 0.000 0.293 170 G C -1.199 173.673 174.900 -0.047 0.000 1.408 170 G CA -0.279 44.793 45.100 -0.048 0.000 0.782 170 G HN -0.061 nan 8.290 nan 0.000 0.482 171 D N 0.261 120.636 120.400 -0.042 0.000 2.336 171 D HA 0.099 4.739 4.640 0.001 0.000 0.229 171 D C 0.916 177.208 176.300 -0.013 0.000 1.061 171 D CA 0.682 54.671 54.000 -0.018 0.000 0.875 171 D CB 0.476 41.273 40.800 -0.004 0.000 0.904 171 D HN 0.481 nan 8.370 nan 0.000 0.525 172 Q N -0.695 119.078 119.800 -0.046 0.000 2.495 172 Q HA 0.320 4.661 4.340 0.001 0.000 0.287 172 Q C 0.147 176.008 176.000 -0.231 0.000 1.078 172 Q CA -0.559 55.206 55.803 -0.064 0.000 0.793 172 Q CB 1.337 30.083 28.738 0.014 0.000 1.459 172 Q HN -0.138 nan 8.270 nan 0.000 0.422 173 E N 0.062 120.046 120.200 -0.361 0.000 2.190 173 E HA 0.179 4.529 4.350 0.001 0.000 0.191 173 E C -0.430 175.467 176.600 -1.171 0.000 0.978 173 E CA 0.797 56.578 56.400 -1.031 0.000 0.839 173 E CB 0.315 29.340 29.700 -1.125 0.000 0.787 173 E HN 0.384 nan 8.360 nan 0.000 0.473 174 F N -0.274 119.539 119.950 -0.229 0.000 2.588 174 F HA 0.400 4.927 4.527 0.001 0.000 0.314 174 F C -0.510 175.227 175.800 -0.104 0.000 1.069 174 F CA -1.225 56.704 58.000 -0.117 0.000 0.931 174 F CB 1.690 40.657 39.000 -0.054 0.000 1.260 174 F HN -0.396 nan 8.300 nan 0.000 0.465 175 V N 3.070 123.030 119.914 0.077 0.000 2.443 175 V HA 0.513 4.633 4.120 0.001 0.000 0.293 175 V C -0.764 175.223 176.094 -0.177 0.000 1.021 175 V CA -0.782 61.483 62.300 -0.059 0.000 0.848 175 V CB 1.623 33.427 31.823 -0.031 0.000 0.998 175 V HN 0.539 nan 8.190 nan 0.000 0.424 176 V N 6.650 126.308 119.914 -0.427 0.000 2.435 176 V HA 0.553 4.673 4.120 0.001 0.000 0.290 176 V C -0.227 175.460 176.094 -0.679 0.000 1.030 176 V CA -0.450 61.534 62.300 -0.526 0.000 0.881 176 V CB 1.676 33.165 31.823 -0.557 0.000 0.983 176 V HN 0.653 nan 8.190 nan 0.000 0.445 177 L N 5.387 126.214 121.223 -0.661 0.000 2.365 177 L HA 0.661 5.002 4.340 0.001 0.000 0.273 177 L C -1.435 174.964 176.870 -0.785 0.000 1.000 177 L CA -0.654 53.779 54.840 -0.678 0.000 0.819 177 L CB 1.866 43.687 42.059 -0.396 0.000 1.284 177 L HN 0.521 nan 8.230 nan 0.000 0.418 178 Y N 0.232 120.212 120.300 -0.533 0.000 2.457 178 Y HA 0.380 4.930 4.550 0.001 0.000 0.343 178 Y C -0.329 175.345 175.900 -0.377 0.000 0.994 178 Y CA -0.818 57.009 58.100 -0.455 0.000 1.031 178 Y CB 2.162 40.150 38.460 -0.787 0.000 1.246 178 Y HN 0.479 nan 8.280 nan 0.000 0.449 179 E N 4.755 124.977 120.200 0.037 0.000 2.175 179 E HA 0.625 4.975 4.350 0.001 0.000 0.278 179 E C -0.941 175.656 176.600 -0.005 0.000 0.969 179 E CA -0.743 55.723 56.400 0.109 0.000 0.796 179 E CB 1.965 31.826 29.700 0.268 0.000 1.104 179 E HN 0.601 nan 8.360 nan 0.000 0.395 180 I N -0.004 120.558 120.570 -0.013 0.000 2.686 180 I HA 0.452 4.622 4.170 0.001 0.000 0.295 180 I C -2.404 173.801 176.117 0.146 0.000 1.114 180 I CA -2.582 58.697 61.300 -0.035 0.000 1.038 180 I CB 2.805 40.641 38.000 -0.273 0.000 1.238 180 I HN 0.256 nan 8.210 nan 0.000 0.420 181 P HA 0.073 nan 4.420 nan 0.000 0.245 181 P C -0.409 177.065 177.300 0.290 0.000 1.203 181 P CA 0.844 64.061 63.100 0.195 0.000 0.792 181 P CB 0.620 32.387 31.700 0.111 0.000 0.997 182 D N -0.447 120.059 120.400 0.176 0.000 2.764 182 D HA 0.173 4.813 4.640 0.001 0.000 0.227 182 D C 1.024 177.278 176.300 -0.077 0.000 1.347 182 D CA -0.451 53.584 54.000 0.058 0.000 0.953 182 D CB 1.771 42.608 40.800 0.061 0.000 1.476 182 D HN -0.233 nan 8.370 nan 0.000 0.585 183 I N 2.313 122.697 120.570 -0.311 0.000 2.179 183 I HA -0.237 3.933 4.170 0.001 0.000 0.242 183 I C 2.573 178.622 176.117 -0.114 0.000 1.088 183 I CA 1.441 62.562 61.300 -0.299 0.000 1.357 183 I CB -0.097 37.586 38.000 -0.528 0.000 1.051 183 I HN 0.453 nan 8.210 nan 0.000 0.409 184 A N 0.743 123.490 122.820 -0.121 0.000 1.877 184 A HA -0.157 4.163 4.320 0.001 0.000 0.216 184 A C 2.562 180.099 177.584 -0.079 0.000 1.186 184 A CA 1.869 53.845 52.037 -0.101 0.000 0.620 184 A CB -0.970 17.980 19.000 -0.084 0.000 0.822 184 A HN 0.429 nan 8.150 nan 0.000 0.443 185 A N -1.010 121.789 122.820 -0.035 0.000 1.883 185 A HA -0.238 4.082 4.320 0.001 0.000 0.217 185 A C 2.154 179.738 177.584 -0.000 0.000 1.186 185 A CA 1.556 53.584 52.037 -0.015 0.000 0.624 185 A CB -1.069 17.943 19.000 0.021 0.000 0.822 185 A HN 0.909 nan 8.150 nan 0.000 0.444 186 W N 0.587 121.794 121.300 -0.155 0.000 2.358 186 W HA -0.156 4.505 4.660 0.000 0.000 0.303 186 W C 2.296 178.692 176.519 -0.206 0.000 1.208 186 W CA 1.758 58.989 57.345 -0.191 0.000 1.274 186 W CB -0.361 28.968 29.460 -0.217 0.000 1.138 186 W HN 0.398 nan 8.180 nan 0.000 0.515 187 S N 0.751 116.216 115.700 -0.391 0.000 2.382 187 S HA -0.174 4.297 4.470 0.001 0.000 0.228 187 S C 1.933 176.276 174.600 -0.429 0.000 1.027 187 S CA 1.376 59.284 58.200 -0.487 0.000 0.991 187 S CB -0.278 62.756 63.200 -0.277 0.000 0.823 187 S HN 0.308 nan 8.310 nan 0.000 0.469 188 R N 0.097 120.421 120.500 -0.294 0.000 2.075 188 R HA -0.023 4.317 4.340 0.001 0.000 0.232 188 R C 2.253 178.392 176.300 -0.268 0.000 1.126 188 R CA 1.460 57.421 56.100 -0.232 0.000 0.963 188 R CB -0.667 29.543 30.300 -0.150 0.000 0.858 188 R HN 0.315 nan 8.270 nan 0.000 0.435 189 V N 0.695 120.424 119.914 -0.308 0.000 2.332 189 V HA -0.277 3.844 4.120 0.001 0.000 0.248 189 V C 2.155 177.976 176.094 -0.455 0.000 1.055 189 V CA 2.268 64.374 62.300 -0.324 0.000 1.038 189 V CB -0.567 31.098 31.823 -0.264 0.000 0.651 189 V HN 0.428 nan 8.190 nan 0.000 0.450 190 T N -0.899 113.218 114.554 -0.728 0.000 2.777 190 T HA -0.213 4.138 4.350 0.001 0.000 0.266 190 T C 1.869 176.330 174.700 -0.399 0.000 1.040 190 T CA 1.615 63.303 62.100 -0.686 0.000 1.141 190 T CB -0.211 68.089 68.868 -0.946 0.000 0.868 190 T HN 0.612 nan 8.240 nan 0.000 0.444 191 E N 0.821 120.811 120.200 -0.351 0.000 2.085 191 E HA -0.250 4.101 4.350 0.001 0.000 0.194 191 E C 2.197 178.685 176.600 -0.186 0.000 0.994 191 E CA 1.331 57.588 56.400 -0.239 0.000 0.801 191 E CB -0.028 29.547 29.700 -0.209 0.000 0.743 191 E HN 0.193 nan 8.360 nan 0.000 0.453 192 K N 0.694 120.983 120.400 -0.186 0.000 2.057 192 K HA -0.098 4.223 4.320 0.001 0.000 0.207 192 K C 1.979 178.509 176.600 -0.116 0.000 1.049 192 K CA 1.136 57.341 56.287 -0.136 0.000 0.931 192 K CB -0.323 32.099 32.500 -0.130 0.000 0.714 192 K HN 0.178 nan 8.250 nan 0.000 0.440 193 L N 0.583 121.724 121.223 -0.138 0.000 2.456 193 L HA -0.043 4.297 4.340 0.001 0.000 0.224 193 L C 2.004 178.845 176.870 -0.048 0.000 1.148 193 L CA 0.318 55.113 54.840 -0.076 0.000 0.825 193 L CB -0.248 41.769 42.059 -0.070 0.000 0.937 193 L HN 0.112 nan 8.230 nan 0.000 0.450 194 R N 0.535 120.978 120.500 -0.096 0.000 2.200 194 R HA -0.150 4.191 4.340 0.001 0.000 0.234 194 R C 1.479 177.740 176.300 -0.066 0.000 1.127 194 R CA 0.972 57.018 56.100 -0.090 0.000 0.989 194 R CB -0.325 29.906 30.300 -0.115 0.000 0.869 194 R HN 0.533 nan 8.270 nan 0.000 0.459 195 E N 0.015 120.183 120.200 -0.053 0.000 2.489 195 E HA 0.139 4.490 4.350 0.001 0.000 0.193 195 E C 0.104 176.699 176.600 -0.009 0.000 1.057 195 E CA -0.158 56.219 56.400 -0.039 0.000 0.866 195 E CB 0.362 30.037 29.700 -0.043 0.000 0.916 195 E HN 0.165 nan 8.360 nan 0.000 0.500 196 A N 1.299 124.131 122.820 0.020 0.000 2.477 196 A HA 0.069 4.390 4.320 0.001 0.000 0.246 196 A C 0.959 178.578 177.584 0.058 0.000 1.078 196 A CA -0.160 51.920 52.037 0.072 0.000 0.770 196 A CB 0.379 19.490 19.000 0.184 0.000 1.011 196 A HN 0.168 nan 8.150 nan 0.000 0.494 197 R N 2.245 122.801 120.500 0.092 0.000 2.117 197 R HA -0.249 4.091 4.340 0.001 0.000 0.243 197 R C 2.336 178.760 176.300 0.208 0.000 1.143 197 R CA 1.578 57.757 56.100 0.132 0.000 0.968 197 R CB -0.511 29.912 30.300 0.205 0.000 0.863 197 R HN 0.877 nan 8.270 nan 0.000 0.444 198 A N 1.477 124.406 122.820 0.181 0.000 1.971 198 A HA -0.239 4.081 4.320 0.001 0.000 0.222 198 A C 1.962 179.553 177.584 0.012 0.000 1.182 198 A CA 1.526 53.608 52.037 0.076 0.000 0.649 198 A CB -0.436 18.425 19.000 -0.231 0.000 0.818 198 A HN 0.166 nan 8.150 nan 0.000 0.458 199 R N -0.272 120.196 120.500 -0.054 0.000 2.152 199 R HA -0.094 4.246 4.340 0.001 0.000 0.232 199 R C 1.912 178.124 176.300 -0.147 0.000 1.117 199 R CA 1.333 57.371 56.100 -0.104 0.000 0.981 199 R CB -0.605 29.638 30.300 -0.095 0.000 0.870 199 R HN 0.667 nan 8.270 nan 0.000 0.451 200 K N -0.539 119.713 120.400 -0.246 0.000 2.107 200 K HA -0.173 4.147 4.320 0.001 0.000 0.211 200 K C 1.437 177.736 176.600 -0.502 0.000 1.049 200 K CA 1.475 57.431 56.287 -0.551 0.000 0.927 200 K CB -0.019 31.762 32.500 -1.198 0.000 0.714 200 K HN 0.324 nan 8.250 nan 0.000 0.452 201 W N 0.431 121.669 121.300 -0.102 0.000 3.239 201 W HA 0.260 4.921 4.660 0.001 0.000 0.348 201 W C 0.025 176.446 176.519 -0.164 0.000 1.183 201 W CA -0.334 56.950 57.345 -0.100 0.000 1.819 201 W CB 0.052 29.466 29.460 -0.077 0.000 1.091 201 W HN -0.061 nan 8.180 nan 0.000 0.629 202 I N 2.166 122.725 120.570 -0.018 0.000 2.365 202 I HA 0.244 4.414 4.170 0.001 0.000 0.291 202 I C 0.392 176.507 176.117 -0.004 0.000 1.004 202 I CA -0.415 60.860 61.300 -0.042 0.000 1.311 202 I CB 0.827 38.768 38.000 -0.098 0.000 1.401 202 I HN -0.225 nan 8.210 nan 0.000 0.491 203 I N 1.722 122.315 120.570 0.038 0.000 3.264 203 I HA 0.612 4.783 4.170 0.001 0.000 0.315 203 I C 0.473 176.627 176.117 0.062 0.000 1.154 203 I CA -1.153 60.172 61.300 0.042 0.000 0.962 203 I CB 1.635 39.672 38.000 0.061 0.000 1.265 203 I HN 0.553 nan 8.210 nan 0.000 0.463 204 K N 0.882 121.312 120.400 0.049 0.000 3.069 204 K HA -0.203 4.117 4.320 0.001 0.000 0.267 204 K C -0.028 176.625 176.600 0.088 0.000 1.082 204 K CA 1.979 58.303 56.287 0.063 0.000 0.782 204 K CB -3.029 29.517 32.500 0.077 0.000 1.230 204 K HN 0.854 nan 8.250 nan 0.000 0.488 205 E N 0.908 121.146 120.200 0.063 0.000 2.467 205 E HA 0.211 4.561 4.350 0.001 0.000 0.321 205 E C -0.172 176.432 176.600 0.006 0.000 1.388 205 E CA 0.181 56.631 56.400 0.084 0.000 1.508 205 E CB 0.090 29.740 29.700 -0.083 0.000 1.250 205 E HN 0.520 nan 8.360 nan 0.000 0.500 206 T N 2.061 116.647 114.554 0.054 0.000 2.993 206 T HA 0.304 4.654 4.350 0.001 0.000 0.312 206 T C -2.538 172.193 174.700 0.051 0.000 1.115 206 T CA -1.383 60.726 62.100 0.016 0.000 1.027 206 T CB 1.904 70.771 68.868 -0.002 0.000 1.116 206 T HN 0.120 nan 8.240 nan 0.000 0.464 207 P HA 0.483 nan 4.420 nan 0.000 0.282 207 P C -0.829 176.393 177.300 -0.130 0.000 1.249 207 P CA -0.566 62.478 63.100 -0.094 0.000 0.806 207 P CB 0.951 32.565 31.700 -0.142 0.000 0.984 208 I N 2.845 123.349 120.570 -0.109 0.000 2.312 208 I HA 0.213 4.383 4.170 0.001 0.000 0.291 208 I C 0.486 176.536 176.117 -0.111 0.000 1.031 208 I CA -0.627 60.620 61.300 -0.088 0.000 1.293 208 I CB 0.448 38.355 38.000 -0.154 0.000 1.403 208 I HN 0.103 nan 8.210 nan 0.000 0.484 209 L N 7.180 128.315 121.223 -0.147 0.000 2.292 209 L HA 0.452 4.793 4.340 0.001 0.000 0.284 209 L C -0.526 176.282 176.870 -0.104 0.000 1.065 209 L CA -0.633 54.127 54.840 -0.133 0.000 0.806 209 L CB 1.433 43.382 42.059 -0.183 0.000 1.175 209 L HN 0.436 nan 8.230 nan 0.000 0.431 210 L N 2.934 124.140 121.223 -0.029 0.000 2.356 210 L HA 0.850 5.191 4.340 0.001 0.000 0.277 210 L C -0.199 176.764 176.870 0.156 0.000 0.996 210 L CA 0.131 54.966 54.840 -0.008 0.000 0.822 210 L CB 1.775 43.794 42.059 -0.068 0.000 1.256 210 L HN 0.522 nan 8.230 nan 0.000 0.413 211 G N 3.184 112.077 108.800 0.155 0.000 2.519 211 G HA2 0.637 4.598 3.960 0.001 0.000 0.307 211 G HA3 0.637 4.598 3.960 0.001 0.000 0.307 211 G C -1.694 173.453 174.900 0.412 0.000 1.266 211 G CA -0.888 44.358 45.100 0.242 0.000 0.970 211 G HN 0.691 nan 8.290 nan 0.000 0.481 212 R N 1.517 122.256 120.500 0.399 0.000 2.393 212 R HA 0.508 4.848 4.340 0.001 0.000 0.315 212 R C -0.473 175.933 176.300 0.177 0.000 0.952 212 R CA -0.820 55.436 56.100 0.259 0.000 0.842 212 R CB 1.027 31.397 30.300 0.117 0.000 1.163 212 R HN 0.432 nan 8.270 nan 0.000 0.450 213 L N 4.401 125.689 121.223 0.108 0.000 2.578 213 L HA 0.227 4.568 4.340 0.001 0.000 0.279 213 L C -0.791 175.941 176.870 -0.230 0.000 1.227 213 L CA 0.911 55.622 54.840 -0.214 0.000 0.900 213 L CB 0.781 42.724 42.059 -0.193 0.000 1.144 213 L HN 0.540 nan 8.230 nan 0.000 0.496 214 V N 5.019 124.759 119.914 -0.289 0.000 2.808 214 V HA 0.433 4.553 4.120 0.001 0.000 0.308 214 V C -0.975 175.052 176.094 -0.112 0.000 1.099 214 V CA -0.877 61.337 62.300 -0.144 0.000 0.920 214 V CB 2.147 33.913 31.823 -0.095 0.000 1.014 214 V HN 0.827 nan 8.190 nan 0.000 0.425 215 D N 4.028 124.419 120.400 -0.014 0.000 2.382 215 D HA 0.398 5.038 4.640 0.001 0.000 0.245 215 D C 1.084 177.408 176.300 0.041 0.000 1.120 215 D CA 0.681 54.686 54.000 0.008 0.000 0.890 215 D CB 2.010 42.829 40.800 0.031 0.000 1.201 215 D HN 0.739 nan 8.370 nan 0.000 0.433 216 A N 2.716 125.572 122.820 0.060 0.000 1.958 216 A HA -0.157 4.163 4.320 0.001 0.000 0.221 216 A C 2.036 179.669 177.584 0.082 0.000 1.178 216 A CA 2.101 54.200 52.037 0.104 0.000 0.642 216 A CB -0.817 18.278 19.000 0.159 0.000 0.816 216 A HN 0.635 nan 8.150 nan 0.000 0.453 217 G N -1.531 107.305 108.800 0.060 0.000 2.598 217 G HA2 -0.018 3.942 3.960 0.001 0.000 0.215 217 G HA3 -0.018 3.942 3.960 0.001 0.000 0.215 217 G C 0.836 175.741 174.900 0.009 0.000 1.131 217 G CA 1.070 46.190 45.100 0.034 0.000 0.785 217 G HN 0.491 nan 8.290 nan 0.000 0.539 218 D N -0.448 119.970 120.400 0.030 0.000 2.423 218 D HA 0.067 4.707 4.640 0.001 0.000 0.208 218 D C 2.070 178.390 176.300 0.033 0.000 1.068 218 D CA -0.394 53.597 54.000 -0.015 0.000 0.860 218 D CB 0.343 41.195 40.800 0.087 0.000 0.992 218 D HN 0.252 nan 8.370 nan 0.000 0.504 219 I N 1.818 122.462 120.570 0.123 0.000 2.208 219 I HA -0.228 3.943 4.170 0.001 0.000 0.245 219 I C 2.076 178.245 176.117 0.087 0.000 1.097 219 I CA 1.150 62.550 61.300 0.166 0.000 1.363 219 I CB -0.123 37.936 38.000 0.098 0.000 1.051 219 I HN -0.071 nan 8.210 nan 0.000 0.413 220 A N 0.156 122.988 122.820 0.021 0.000 1.902 220 A HA -0.095 4.225 4.320 0.001 0.000 0.217 220 A C 2.438 179.987 177.584 -0.060 0.000 1.181 220 A CA 1.656 53.683 52.037 -0.017 0.000 0.623 220 A CB -1.753 17.241 19.000 -0.011 0.000 0.818 220 A HN 0.508 nan 8.150 nan 0.000 0.443 221 G N -1.557 107.166 108.800 -0.128 0.000 2.432 221 G HA2 -0.131 3.829 3.960 0.001 0.000 0.219 221 G HA3 -0.131 3.829 3.960 0.001 0.000 0.219 221 G C 1.285 176.056 174.900 -0.216 0.000 1.135 221 G CA 1.062 46.032 45.100 -0.216 0.000 0.767 221 G HN 0.412 nan 8.290 nan 0.000 0.550 222 F N 0.369 120.292 119.950 -0.045 0.000 2.234 222 F HA 0.229 4.757 4.527 0.001 0.000 0.296 222 F C 2.534 178.296 175.800 -0.065 0.000 1.089 222 F CA 0.521 58.490 58.000 -0.052 0.000 1.343 222 F CB -0.234 38.733 39.000 -0.056 0.000 1.040 222 F HN 0.022 nan 8.300 nan 0.000 0.498 223 L N -1.094 120.190 121.223 0.101 0.000 2.209 223 L HA 0.031 4.372 4.340 0.001 0.000 0.207 223 L C 0.706 177.534 176.870 -0.071 0.000 1.094 223 L CA 0.587 55.428 54.840 0.003 0.000 0.790 223 L CB -0.258 41.779 42.059 -0.035 0.000 0.932 223 L HN 0.005 nan 8.230 nan 0.000 0.447 224 L N 0.000 121.169 121.223 -0.090 0.000 2.949 224 L HA 0.000 4.340 4.340 0.001 0.000 0.249 224 L CA 0.000 54.765 54.840 -0.125 0.000 0.813 224 L CB 0.000 41.947 42.059 -0.187 0.000 0.961 224 L HN 0.000 nan 8.230 nan 0.000 0.502