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 2zu7_1_A DATA FIRST_RESID 2 DATA SEQUENCE LLEAPVYKEI FGAVTIHEVQ KVIKXDTETX XXXXXTISNI PREKIYDLLG DATA SEQUENCE KXAVIVPXKN EKLHLVDGVL KAIPHKCPII IVSNSKREGP NRYKLEVDLI DATA SEQUENCE RHFYNLTHSK IIXIHQKDPG LAKAFKEVGY TDILDENGXI RSGKGEGXLV DATA SEQUENCE GLLLAKAIGA EYVGFVDADN YIPGAVNEYV KDYAAGFLXS ESEYTXVRLH DATA SEQUENCE WXXXXXXXXX XXXXXXXXRV SEITNHYLNL LVSEHTAFET TIXVTGNAGE DATA SEQUENCE HAXTXKLAEI LPFSTGYSIE PYEIVYILER FGKWENVEEF KDVFDQGIEI DATA SEQUENCE FQIETLNPHF HEXXGKEHVK EXLLLSLATI YHSKLATDNL RKRILKDLRD DATA SEQUENCE HGILGENEEP PKPLVXRPIK EIPIKEWXDI VEGNSETLLR FEL 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 L HA 0.000 nan 4.340 nan 0.000 0.249 2 L C 0.000 176.877 176.870 0.011 0.000 1.165 2 L CA 0.000 54.846 54.840 0.010 0.000 0.813 2 L CB 0.000 42.068 42.059 0.015 0.000 0.961 3 L N 0.762 121.991 121.223 0.011 0.000 2.359 3 L HA 0.529 4.869 4.340 0.001 0.000 0.256 3 L C -0.159 176.726 176.870 0.025 0.000 1.026 3 L CA -0.662 54.188 54.840 0.016 0.000 0.828 3 L CB 2.131 44.193 42.059 0.004 0.000 1.406 3 L HN 0.647 nan 8.230 nan 0.000 0.413 4 E N 0.713 120.934 120.200 0.036 0.000 2.392 4 E HA 0.378 4.728 4.350 0.001 0.000 0.264 4 E C -0.092 176.536 176.600 0.047 0.000 1.024 4 E CA -0.329 56.097 56.400 0.042 0.000 0.903 4 E CB 1.101 30.831 29.700 0.050 0.000 0.963 4 E HN 0.636 nan 8.360 nan 0.000 0.432 5 A N 4.211 127.060 122.820 0.048 0.000 2.386 5 A HA 0.264 4.584 4.320 0.001 0.000 0.248 5 A C -2.141 175.489 177.584 0.077 0.000 1.082 5 A CA -1.264 50.806 52.037 0.055 0.000 0.789 5 A CB -0.143 18.887 19.000 0.050 0.000 1.025 5 A HN 0.340 nan 8.150 nan 0.000 0.490 6 P HA 0.239 nan 4.420 nan 0.000 0.279 6 P C 0.600 177.975 177.300 0.124 0.000 1.318 6 P CA -0.079 63.091 63.100 0.117 0.000 0.819 6 P CB 0.592 32.355 31.700 0.104 0.000 0.927 7 V N 1.869 121.859 119.914 0.126 0.000 2.870 7 V HA 0.249 4.369 4.120 0.001 0.000 0.232 7 V C 0.598 176.768 176.094 0.127 0.000 1.161 7 V CA 0.312 62.681 62.300 0.115 0.000 1.204 7 V CB -1.261 30.625 31.823 0.106 0.000 1.003 7 V HN 0.173 nan 8.190 nan 0.000 0.499 8 Y N 3.963 124.277 120.300 0.024 0.000 2.326 8 Y HA 0.583 5.134 4.550 0.001 0.000 0.333 8 Y C 0.119 176.004 175.900 -0.025 0.000 1.240 8 Y CA -0.320 57.775 58.100 -0.009 0.000 1.365 8 Y CB 0.559 39.011 38.460 -0.012 0.000 1.289 8 Y HN 0.680 nan 8.280 nan 0.000 0.548 9 K N 2.160 121.924 120.400 -1.060 0.000 2.736 9 K HA 0.422 4.742 4.320 0.001 0.000 0.290 9 K C -2.041 174.023 176.600 -0.894 0.000 1.033 9 K CA -1.021 54.780 56.287 -0.810 0.000 0.852 9 K CB 1.207 33.358 32.500 -0.582 0.000 1.494 9 K HN 0.633 nan 8.250 nan 0.000 0.378 10 E N 0.669 120.492 120.200 -0.627 0.000 2.317 10 E HA 0.515 4.866 4.350 0.001 0.000 0.270 10 E C -1.251 174.921 176.600 -0.714 0.000 0.885 10 E CA -1.051 54.971 56.400 -0.631 0.000 0.760 10 E CB 2.176 31.578 29.700 -0.496 0.000 1.227 10 E HN 0.365 nan 8.360 nan 0.000 0.434 11 I N 1.621 121.692 120.570 -0.831 0.000 2.603 11 I HA 0.399 4.569 4.170 0.001 0.000 0.300 11 I C -1.223 174.315 176.117 -0.965 0.000 1.017 11 I CA -0.383 60.514 61.300 -0.671 0.000 1.098 11 I CB 0.971 38.767 38.000 -0.339 0.000 1.279 11 I HN 0.388 nan 8.210 nan 0.000 0.437 12 F N 4.063 123.970 119.950 -0.072 0.000 2.745 12 F HA 0.585 5.113 4.527 0.000 0.000 0.343 12 F C 0.846 176.613 175.800 -0.055 0.000 1.196 12 F CA -0.491 57.477 58.000 -0.053 0.000 1.021 12 F CB 1.171 40.122 39.000 -0.083 0.000 1.297 12 F HN 0.720 nan 8.300 nan 0.000 0.486 13 G N 2.249 111.132 108.800 0.139 0.000 2.629 13 G HA2 -0.259 3.702 3.960 0.001 0.000 0.313 13 G HA3 -0.259 3.702 3.960 0.001 0.000 0.313 13 G C 1.010 175.919 174.900 0.015 0.000 1.217 13 G CA 0.521 45.658 45.100 0.060 0.000 0.994 13 G HN 1.237 nan 8.290 nan 0.000 0.549 14 A N -0.572 122.077 122.820 -0.284 0.000 2.307 14 A HA 0.617 4.937 4.320 0.001 0.000 0.218 14 A C 0.740 178.230 177.584 -0.157 0.000 1.228 14 A CA 1.237 53.132 52.037 -0.237 0.000 0.857 14 A CB 0.075 18.761 19.000 -0.524 0.000 0.897 14 A HN 1.353 nan 8.150 nan 0.000 0.495 15 V N 0.913 120.773 119.914 -0.090 0.000 2.407 15 V HA 0.343 4.463 4.120 0.001 0.000 0.278 15 V C 0.008 176.065 176.094 -0.063 0.000 1.037 15 V CA -0.172 62.086 62.300 -0.070 0.000 0.900 15 V CB 1.281 33.108 31.823 0.006 0.000 0.983 15 V HN 0.250 nan 8.190 nan 0.000 0.459 16 T N 6.704 121.178 114.554 -0.134 0.000 2.772 16 T HA 0.580 4.930 4.350 0.001 0.000 0.288 16 T C -0.182 174.346 174.700 -0.288 0.000 0.994 16 T CA -0.068 61.875 62.100 -0.262 0.000 0.951 16 T CB 0.405 69.070 68.868 -0.339 0.000 0.933 16 T HN 0.403 nan 8.240 nan 0.000 0.447 17 I N 4.059 124.481 120.570 -0.247 0.000 2.328 17 I HA 0.295 4.465 4.170 0.001 0.000 0.287 17 I C 0.120 176.060 176.117 -0.295 0.000 1.012 17 I CA -0.801 60.396 61.300 -0.171 0.000 1.195 17 I CB 0.795 38.812 38.000 0.028 0.000 1.350 17 I HN 0.612 nan 8.210 nan 0.000 0.464 18 H N 4.204 123.103 119.070 -0.285 0.000 2.652 18 H HA 0.140 4.696 4.556 0.000 0.000 0.349 18 H C 0.125 175.367 175.328 -0.143 0.000 1.099 18 H CA -0.115 55.762 56.048 -0.286 0.000 1.417 18 H CB 0.837 30.322 29.762 -0.463 0.000 1.457 18 H HN 0.526 nan 8.280 nan 0.000 0.568 19 E N 1.882 122.118 120.200 0.061 0.000 2.415 19 E HA 0.035 4.386 4.350 0.001 0.000 0.262 19 E C -0.206 176.448 176.600 0.090 0.000 1.038 19 E CA -0.447 56.024 56.400 0.117 0.000 0.921 19 E CB 0.816 30.671 29.700 0.257 0.000 0.950 19 E HN 0.340 nan 8.360 nan 0.000 0.438 20 V N 3.588 123.533 119.914 0.051 0.000 2.720 20 V HA -0.095 4.026 4.120 0.001 0.000 0.307 20 V C -0.537 175.598 176.094 0.068 0.000 1.071 20 V CA 0.824 63.144 62.300 0.033 0.000 1.199 20 V CB 0.694 32.504 31.823 -0.021 0.000 0.900 20 V HN 0.716 nan 8.190 nan 0.000 0.494 21 Q N 4.933 124.778 119.800 0.075 0.000 2.365 21 Q HA 0.540 4.880 4.340 0.001 0.000 0.269 21 Q C -1.093 174.948 176.000 0.068 0.000 1.061 21 Q CA -0.764 55.085 55.803 0.076 0.000 0.816 21 Q CB 2.547 31.335 28.738 0.084 0.000 1.325 21 Q HN 0.695 nan 8.270 nan 0.000 0.446 22 K N 0.664 121.102 120.400 0.063 0.000 2.123 22 K HA 0.442 4.763 4.320 0.001 0.000 0.259 22 K C -0.828 175.801 176.600 0.048 0.000 0.960 22 K CA -0.651 55.673 56.287 0.061 0.000 0.872 22 K CB 1.654 34.191 32.500 0.062 0.000 1.079 22 K HN 0.253 nan 8.250 nan 0.000 0.440 23 V N 4.612 124.555 119.914 0.048 0.000 2.508 23 V HA -0.012 4.109 4.120 0.001 0.000 0.281 23 V C 0.947 177.063 176.094 0.038 0.000 1.041 23 V CA 0.122 62.444 62.300 0.037 0.000 1.016 23 V CB 0.702 32.550 31.823 0.042 0.000 0.984 23 V HN 0.716 nan 8.190 nan 0.000 0.478 24 I N 3.525 124.113 120.570 0.030 0.000 3.526 24 I HA 0.262 4.432 4.170 0.001 0.000 0.294 24 I C 0.772 176.905 176.117 0.026 0.000 1.229 24 I CA 0.786 62.103 61.300 0.029 0.000 1.408 24 I CB -0.079 37.937 38.000 0.027 0.000 1.127 24 I HN 0.596 nan 8.210 nan 0.000 0.439 28 T N 1.413 115.992 114.554 0.042 0.000 2.993 28 T HA 0.292 4.643 4.350 0.001 0.000 0.312 28 T C 0.677 175.399 174.700 0.036 0.000 1.115 28 T CA -0.453 61.666 62.100 0.032 0.000 1.027 28 T CB 3.035 71.918 68.868 0.026 0.000 1.116 28 T HN 0.261 nan 8.240 nan 0.000 0.464 29 E N 1.732 121.947 120.200 0.025 0.000 2.288 29 E HA 0.197 4.547 4.350 0.001 0.000 0.200 29 E C 0.784 177.395 176.600 0.019 0.000 0.880 29 E CA 0.748 57.162 56.400 0.023 0.000 0.971 29 E CB -0.216 29.491 29.700 0.012 0.000 0.954 29 E HN 0.763 nan 8.360 nan 0.000 0.489 38 I N 2.555 123.142 120.570 0.028 0.000 2.433 38 I HA 0.637 4.807 4.170 0.001 0.000 0.292 38 I C -0.289 175.841 176.117 0.023 0.000 1.001 38 I CA -0.568 60.747 61.300 0.025 0.000 1.119 38 I CB 1.791 39.804 38.000 0.022 0.000 1.289 38 I HN 0.134 nan 8.210 nan 0.000 0.438 39 S N 5.087 120.799 115.700 0.020 0.000 2.462 39 S HA 0.339 4.810 4.470 0.001 0.000 0.294 39 S C -0.007 174.597 174.600 0.006 0.000 1.144 39 S CA -0.589 57.618 58.200 0.012 0.000 1.088 39 S CB 1.046 64.250 63.200 0.006 0.000 1.009 39 S HN 0.570 nan 8.310 nan 0.000 0.484 40 N N 3.227 121.930 118.700 0.005 0.000 2.511 40 N HA 0.281 5.021 4.740 0.001 0.000 0.249 40 N C -1.307 174.202 175.510 -0.001 0.000 0.971 40 N CA -0.493 52.560 53.050 0.005 0.000 0.938 40 N CB 0.273 38.766 38.487 0.010 0.000 1.131 40 N HN 0.415 nan 8.380 nan 0.000 0.505 41 I N 4.607 125.173 120.570 -0.007 0.000 2.347 41 I HA 0.336 4.507 4.170 0.001 0.000 0.283 41 I C -2.081 174.039 176.117 0.005 0.000 1.058 41 I CA -2.055 59.237 61.300 -0.013 0.000 1.202 41 I CB 0.592 38.569 38.000 -0.039 0.000 1.386 41 I HN 0.240 nan 8.210 nan 0.000 0.475 42 P HA 0.060 nan 4.420 nan 0.000 0.264 42 P C 1.085 178.423 177.300 0.063 0.000 1.183 42 P CA 0.003 63.124 63.100 0.035 0.000 0.763 42 P CB 0.704 32.423 31.700 0.031 0.000 0.807 43 R N 3.355 123.910 120.500 0.092 0.000 2.153 43 R HA -0.267 4.073 4.340 0.001 0.000 0.252 43 R C 1.387 177.867 176.300 0.301 0.000 1.158 43 R CA 2.004 58.217 56.100 0.189 0.000 0.975 43 R CB -0.155 30.249 30.300 0.174 0.000 0.871 43 R HN 0.542 nan 8.270 nan 0.000 0.450 44 E N -0.296 120.011 120.200 0.179 0.000 2.152 44 E HA -0.166 4.185 4.350 0.001 0.000 0.192 44 E C 1.917 178.607 176.600 0.150 0.000 0.983 44 E CA 0.975 57.479 56.400 0.173 0.000 0.818 44 E CB 0.079 29.822 29.700 0.072 0.000 0.758 44 E HN 0.287 nan 8.360 nan 0.000 0.467 45 K N 0.613 121.067 120.400 0.089 0.000 2.148 45 K HA -0.063 4.257 4.320 0.001 0.000 0.204 45 K C 1.917 178.533 176.600 0.027 0.000 1.050 45 K CA 0.634 56.951 56.287 0.049 0.000 0.942 45 K CB 0.084 32.598 32.500 0.022 0.000 0.724 45 K HN 0.064 nan 8.250 nan 0.000 0.446 46 I N -0.288 120.293 120.570 0.017 0.000 2.315 46 I HA -0.264 3.907 4.170 0.001 0.000 0.248 46 I C 1.390 177.407 176.117 -0.166 0.000 1.117 46 I CA 1.170 62.414 61.300 -0.094 0.000 1.404 46 I CB -0.029 37.881 38.000 -0.151 0.000 1.071 46 I HN 0.196 nan 8.210 nan 0.000 0.419 47 Y N 0.120 120.423 120.300 0.005 0.000 2.439 47 Y HA -0.233 4.318 4.550 0.001 0.000 0.292 47 Y C 2.170 178.082 175.900 0.020 0.000 1.130 47 Y CA 1.401 59.511 58.100 0.017 0.000 1.254 47 Y CB -0.281 38.189 38.460 0.017 0.000 1.000 47 Y HN 0.232 nan 8.280 nan 0.000 0.554 48 D N 0.050 120.525 120.400 0.124 0.000 2.103 48 D HA -0.168 4.473 4.640 0.001 0.000 0.199 48 D C 2.109 178.438 176.300 0.048 0.000 0.978 48 D CA 0.872 54.922 54.000 0.083 0.000 0.829 48 D CB -0.214 40.625 40.800 0.065 0.000 0.981 48 D HN 0.310 nan 8.370 nan 0.000 0.464 49 L N -0.323 120.901 121.223 0.001 0.000 2.093 49 L HA -0.107 4.234 4.340 0.001 0.000 0.208 49 L C 2.048 178.900 176.870 -0.030 0.000 1.085 49 L CA 0.689 55.502 54.840 -0.044 0.000 0.755 49 L CB -0.207 41.753 42.059 -0.165 0.000 0.904 49 L HN 0.110 nan 8.230 nan 0.000 0.435 50 L N 0.375 121.573 121.223 -0.042 0.000 2.051 50 L HA -0.200 4.140 4.340 0.001 0.000 0.214 50 L C 2.468 179.362 176.870 0.040 0.000 1.076 50 L CA 2.102 56.928 54.840 -0.023 0.000 0.758 50 L CB -1.633 40.376 42.059 -0.084 0.000 0.890 50 L HN 0.364 nan 8.230 nan 0.000 0.433 51 G N -1.433 107.405 108.800 0.063 0.000 2.559 51 G HA2 -0.126 3.835 3.960 0.001 0.000 0.216 51 G HA3 -0.126 3.835 3.960 0.001 0.000 0.216 51 G C 0.886 175.829 174.900 0.071 0.000 1.126 51 G CA 0.334 45.480 45.100 0.076 0.000 0.778 51 G HN 0.342 nan 8.290 nan 0.000 0.543 55 V N 3.734 123.633 119.914 -0.025 0.000 2.318 55 V HA 0.359 4.480 4.120 0.001 0.000 0.271 55 V C -0.024 176.034 176.094 -0.060 0.000 1.030 55 V CA -0.052 62.234 62.300 -0.022 0.000 0.844 55 V CB 0.776 32.635 31.823 0.061 0.000 1.015 55 V HN 0.654 nan 8.190 nan 0.000 0.460 56 I N 5.363 125.820 120.570 -0.188 0.000 2.342 56 I HA 0.336 4.506 4.170 0.001 0.000 0.291 56 I C -0.260 175.871 176.117 0.023 0.000 1.010 56 I CA -0.341 60.880 61.300 -0.132 0.000 1.308 56 I CB 1.607 39.426 38.000 -0.301 0.000 1.400 56 I HN 0.264 nan 8.210 nan 0.000 0.488 57 V N 8.320 128.272 119.914 0.064 0.000 2.289 57 V HA 0.307 4.427 4.120 0.001 0.000 0.272 57 V C -2.218 173.925 176.094 0.082 0.000 1.026 57 V CA -1.458 60.897 62.300 0.091 0.000 0.807 57 V CB 0.745 32.605 31.823 0.062 0.000 1.044 57 V HN 0.575 nan 8.190 nan 0.000 0.443 61 N N 1.970 120.686 118.700 0.027 0.000 2.708 61 N HA -0.169 4.571 4.740 0.001 0.000 0.249 61 N C -0.641 174.867 175.510 -0.003 0.000 1.097 61 N CA 1.344 54.408 53.050 0.024 0.000 0.710 61 N CB -0.439 38.065 38.487 0.028 0.000 1.032 61 N HN 0.670 nan 8.380 nan 0.000 0.551 62 E N 0.970 121.157 120.200 -0.022 0.000 2.371 62 E HA 0.177 4.528 4.350 0.001 0.000 0.257 62 E C 0.729 177.292 176.600 -0.063 0.000 1.134 62 E CA -0.157 56.208 56.400 -0.059 0.000 0.919 62 E CB 1.047 30.699 29.700 -0.081 0.000 1.025 62 E HN 0.146 nan 8.360 nan 0.000 0.438 63 K N 1.318 121.655 120.400 -0.104 0.000 2.368 63 K HA 0.073 4.393 4.320 0.001 0.000 0.282 63 K C 1.369 177.881 176.600 -0.147 0.000 1.035 63 K CA -0.175 56.054 56.287 -0.097 0.000 0.973 63 K CB 0.588 33.021 32.500 -0.112 0.000 0.957 63 K HN 0.312 nan 8.250 nan 0.000 0.474 64 L N 2.349 123.545 121.223 -0.045 0.000 2.079 64 L HA -0.261 4.080 4.340 0.001 0.000 0.210 64 L C 2.355 179.194 176.870 -0.051 0.000 1.081 64 L CA 1.743 56.562 54.840 -0.036 0.000 0.752 64 L CB -0.539 41.529 42.059 0.015 0.000 0.896 64 L HN 0.771 nan 8.230 nan 0.000 0.433 65 H N -2.032 117.027 119.070 -0.018 0.000 2.495 65 H HA -0.063 4.494 4.556 0.000 0.000 0.287 65 H C 1.946 177.261 175.328 -0.021 0.000 1.033 65 H CA 1.038 57.078 56.048 -0.013 0.000 1.307 65 H CB -0.305 29.458 29.762 0.003 0.000 1.401 65 H HN 0.253 nan 8.280 nan 0.000 0.555 66 L N 0.093 120.918 121.223 -0.663 0.000 2.162 66 L HA -0.021 4.319 4.340 0.001 0.000 0.205 66 L C 2.329 179.060 176.870 -0.233 0.000 1.086 66 L CA 0.390 54.967 54.840 -0.437 0.000 0.778 66 L CB -0.120 41.632 42.059 -0.513 0.000 0.928 66 L HN 0.220 nan 8.230 nan 0.000 0.446 67 V N 0.149 119.940 119.914 -0.205 0.000 2.343 67 V HA -0.315 3.806 4.120 0.001 0.000 0.247 67 V C 2.188 178.177 176.094 -0.176 0.000 1.051 67 V CA 2.166 64.375 62.300 -0.153 0.000 1.036 67 V CB -0.435 31.316 31.823 -0.119 0.000 0.654 67 V HN 0.465 nan 8.190 nan 0.000 0.451 68 D N 0.457 120.765 120.400 -0.153 0.000 2.123 68 D HA -0.125 4.515 4.640 0.001 0.000 0.196 68 D C 2.155 178.367 176.300 -0.146 0.000 0.992 68 D CA 1.609 55.514 54.000 -0.158 0.000 0.833 68 D CB -0.396 40.378 40.800 -0.043 0.000 0.954 68 D HN 0.369 nan 8.370 nan 0.000 0.455 69 G N -0.352 108.396 108.800 -0.087 0.000 2.403 69 G HA2 -0.152 3.808 3.960 0.001 0.000 0.216 69 G HA3 -0.152 3.808 3.960 0.001 0.000 0.216 69 G C 1.831 176.688 174.900 -0.072 0.000 1.154 69 G CA 0.769 45.839 45.100 -0.049 0.000 0.784 69 G HN 0.292 nan 8.290 nan 0.000 0.538 70 V N 0.675 120.530 119.914 -0.097 0.000 2.295 70 V HA -0.109 4.012 4.120 0.001 0.000 0.246 70 V C 2.845 178.879 176.094 -0.100 0.000 1.049 70 V CA 1.188 63.443 62.300 -0.074 0.000 1.024 70 V CB -0.378 31.414 31.823 -0.052 0.000 0.648 70 V HN 0.222 nan 8.190 nan 0.000 0.447 71 L N -0.045 121.043 121.223 -0.225 0.000 2.042 71 L HA -0.173 4.167 4.340 0.001 0.000 0.210 71 L C 2.328 179.083 176.870 -0.192 0.000 1.076 71 L CA 1.853 56.459 54.840 -0.390 0.000 0.749 71 L CB -0.974 40.479 42.059 -1.009 0.000 0.893 71 L HN 0.291 nan 8.230 nan 0.000 0.432 72 K N -1.141 119.185 120.400 -0.124 0.000 2.362 72 K HA -0.034 4.287 4.320 0.001 0.000 0.200 72 K C 1.841 178.506 176.600 0.108 0.000 1.046 72 K CA 0.969 57.336 56.287 0.133 0.000 0.952 72 K CB -0.131 32.439 32.500 0.117 0.000 0.753 72 K HN 0.322 nan 8.250 nan 0.000 0.466 73 A N 0.838 123.683 122.820 0.041 0.000 2.147 73 A HA 0.142 4.462 4.320 0.001 0.000 0.211 73 A C 0.835 178.445 177.584 0.044 0.000 1.160 73 A CA -0.152 51.904 52.037 0.033 0.000 0.781 73 A CB 0.033 19.025 19.000 -0.014 0.000 0.842 73 A HN 0.082 nan 8.150 nan 0.000 0.475 74 I N 1.738 122.343 120.570 0.059 0.000 2.533 74 I HA 0.107 4.277 4.170 0.001 0.000 0.284 74 I C -2.257 173.919 176.117 0.098 0.000 1.109 74 I CA -1.736 59.605 61.300 0.069 0.000 1.412 74 I CB 0.737 38.781 38.000 0.074 0.000 1.396 74 I HN 0.038 nan 8.210 nan 0.000 0.543 75 P HA -0.093 nan 4.420 nan 0.000 0.261 75 P C 0.494 177.890 177.300 0.159 0.000 1.183 75 P CA 0.437 63.618 63.100 0.137 0.000 0.761 75 P CB 0.332 32.082 31.700 0.085 0.000 0.785 76 H N 3.613 122.756 119.070 0.122 0.000 2.400 76 H HA -0.242 4.314 4.556 0.000 0.000 0.295 76 H C 1.815 177.206 175.328 0.105 0.000 1.118 76 H CA 2.067 58.177 56.048 0.104 0.000 1.256 76 H CB 0.258 30.064 29.762 0.073 0.000 1.365 76 H HN 0.303 nan 8.280 nan 0.000 0.502 77 K N -0.467 120.085 120.400 0.254 0.000 2.283 77 K HA -0.030 4.290 4.320 0.001 0.000 0.202 77 K C -0.140 176.531 176.600 0.118 0.000 1.048 77 K CA 0.525 56.928 56.287 0.193 0.000 0.948 77 K CB 0.041 32.663 32.500 0.203 0.000 0.742 77 K HN 0.252 nan 8.250 nan 0.000 0.458 78 C N 3.102 122.456 119.300 0.090 0.000 2.499 78 C HA 0.294 4.754 4.460 0.001 0.000 0.386 78 C C -2.187 172.838 174.990 0.058 0.000 1.293 78 C CA -1.693 57.365 59.018 0.068 0.000 1.884 78 C CB 0.409 28.188 27.740 0.064 0.000 2.509 78 C HN 0.365 nan 8.230 nan 0.000 0.566 79 P HA 0.360 nan 4.420 nan 0.000 0.279 79 P C -0.916 176.418 177.300 0.057 0.000 1.239 79 P CA 0.166 63.301 63.100 0.058 0.000 0.789 79 P CB 0.726 32.456 31.700 0.050 0.000 0.933 80 I N 3.508 124.124 120.570 0.077 0.000 2.378 80 I HA 0.378 4.548 4.170 0.001 0.000 0.291 80 I C 0.340 176.503 176.117 0.077 0.000 0.992 80 I CA -0.731 60.616 61.300 0.078 0.000 1.154 80 I CB 1.265 39.331 38.000 0.111 0.000 1.315 80 I HN 0.110 nan 8.210 nan 0.000 0.448 81 I N 7.447 128.046 120.570 0.048 0.000 2.355 81 I HA 0.406 4.576 4.170 0.001 0.000 0.288 81 I C -0.464 175.688 176.117 0.057 0.000 0.999 81 I CA -0.348 60.982 61.300 0.050 0.000 1.163 81 I CB 1.385 39.398 38.000 0.020 0.000 1.316 81 I HN 0.388 nan 8.210 nan 0.000 0.454 82 I N 7.008 127.626 120.570 0.081 0.000 2.354 82 I HA 0.335 4.505 4.170 0.001 0.000 0.292 82 I C -0.502 175.666 176.117 0.086 0.000 0.989 82 I CA -0.739 60.611 61.300 0.083 0.000 1.188 82 I CB 1.810 39.868 38.000 0.098 0.000 1.342 82 I HN 0.170 nan 8.210 nan 0.000 0.457 83 V N 5.308 125.257 119.914 0.059 0.000 2.304 83 V HA 0.251 4.371 4.120 0.001 0.000 0.278 83 V C 0.118 176.200 176.094 -0.021 0.000 1.018 83 V CA -0.398 61.916 62.300 0.024 0.000 0.814 83 V CB 1.292 33.128 31.823 0.022 0.000 1.021 83 V HN 0.776 nan 8.190 nan 0.000 0.440 84 S N 3.830 119.505 115.700 -0.043 0.000 2.499 84 S HA 0.385 4.855 4.470 0.001 0.000 0.279 84 S C 0.384 174.732 174.600 -0.419 0.000 1.219 84 S CA -0.426 57.726 58.200 -0.079 0.000 1.062 84 S CB 0.647 63.953 63.200 0.177 0.000 0.978 84 S HN 0.761 nan 8.310 nan 0.000 0.489 85 N N 2.950 121.478 118.700 -0.286 0.000 2.416 85 N HA 0.282 5.022 4.740 0.001 0.000 0.267 85 N C -0.559 174.929 175.510 -0.038 0.000 1.294 85 N CA -0.240 52.587 53.050 -0.372 0.000 0.891 85 N CB 0.495 38.869 38.487 -0.188 0.000 1.238 85 N HN 0.398 nan 8.380 nan 0.000 0.508 86 S N 0.146 115.911 115.700 0.109 0.000 2.608 86 S HA 0.191 4.661 4.470 0.001 0.000 0.261 86 S C 0.270 175.030 174.600 0.266 0.000 1.314 86 S CA -0.321 57.996 58.200 0.195 0.000 0.992 86 S CB 0.728 64.051 63.200 0.205 0.000 0.935 86 S HN 0.252 nan 8.310 nan 0.000 0.564 87 K N 0.809 121.301 120.400 0.152 0.000 2.485 87 K HA 0.036 4.357 4.320 0.001 0.000 0.277 87 K C 0.691 177.343 176.600 0.086 0.000 0.990 87 K CA 0.481 56.830 56.287 0.103 0.000 0.994 87 K CB 0.275 32.817 32.500 0.069 0.000 0.906 87 K HN 0.431 nan 8.250 nan 0.000 0.488 88 R N 2.249 122.761 120.500 0.020 0.000 2.509 88 R HA 0.050 4.390 4.340 0.001 0.000 0.300 88 R C -0.633 175.666 176.300 -0.002 0.000 0.985 88 R CA 0.004 56.088 56.100 -0.026 0.000 1.092 88 R CB 0.230 30.447 30.300 -0.137 0.000 1.237 88 R HN 0.733 nan 8.270 nan 0.000 0.546 89 E N -2.019 118.190 120.200 0.015 0.000 2.405 89 E HA 0.217 4.568 4.350 0.001 0.000 0.283 89 E C -0.485 176.126 176.600 0.018 0.000 1.140 89 E CA -0.558 55.850 56.400 0.014 0.000 0.904 89 E CB 0.346 30.048 29.700 0.004 0.000 1.209 89 E HN 0.003 nan 8.360 nan 0.000 0.428 90 G N 1.718 110.529 108.800 0.017 0.000 2.295 90 G HA2 -0.170 3.790 3.960 0.001 0.000 0.287 90 G HA3 -0.170 3.790 3.960 0.001 0.000 0.287 90 G C -2.576 172.338 174.900 0.022 0.000 1.055 90 G CA 0.299 45.410 45.100 0.017 0.000 0.922 90 G HN 0.481 nan 8.290 nan 0.000 0.503 91 P HA 0.381 nan 4.420 nan 0.000 0.290 91 P C -0.534 176.787 177.300 0.034 0.000 1.307 91 P CA -1.326 61.789 63.100 0.025 0.000 0.948 91 P CB 0.774 32.488 31.700 0.023 0.000 1.312 92 N N 1.310 120.030 118.700 0.034 0.000 2.410 92 N HA -0.028 4.712 4.740 0.001 0.000 0.281 92 N C 0.881 176.432 175.510 0.068 0.000 1.241 92 N CA 0.067 53.147 53.050 0.049 0.000 0.998 92 N CB -0.024 38.489 38.487 0.044 0.000 1.376 92 N HN 0.307 nan 8.380 nan 0.000 0.490 93 R N 2.408 122.961 120.500 0.090 0.000 2.297 93 R HA -0.046 4.294 4.340 0.001 0.000 0.197 93 R C 1.086 177.468 176.300 0.135 0.000 0.943 93 R CA 0.186 56.340 56.100 0.090 0.000 1.038 93 R CB -0.430 29.914 30.300 0.073 0.000 0.957 93 R HN 0.479 nan 8.270 nan 0.000 0.484 94 Y N 2.750 123.087 120.300 0.062 0.000 2.242 94 Y HA -0.125 4.425 4.550 0.000 0.000 0.291 94 Y C 2.174 178.114 175.900 0.067 0.000 1.137 94 Y CA 1.518 59.677 58.100 0.099 0.000 1.181 94 Y CB -0.062 38.464 38.460 0.111 0.000 0.989 94 Y HN -0.018 nan 8.280 nan 0.000 0.527 95 K N 0.590 120.991 120.400 0.002 0.000 2.097 95 K HA -0.125 4.196 4.320 0.001 0.000 0.206 95 K C 1.792 178.342 176.600 -0.084 0.000 1.049 95 K CA 1.893 58.135 56.287 -0.076 0.000 0.933 95 K CB -0.711 31.793 32.500 0.007 0.000 0.717 95 K HN 0.468 nan 8.250 nan 0.000 0.442 96 L N 0.490 121.692 121.223 -0.036 0.000 2.141 96 L HA -0.084 4.256 4.340 0.001 0.000 0.209 96 L C 2.173 179.016 176.870 -0.046 0.000 1.094 96 L CA 1.421 56.245 54.840 -0.025 0.000 0.763 96 L CB -0.305 41.755 42.059 0.002 0.000 0.908 96 L HN 0.244 nan 8.230 nan 0.000 0.437 97 E N -0.631 119.523 120.200 -0.076 0.000 2.107 97 E HA -0.151 4.199 4.350 0.001 0.000 0.191 97 E C 2.331 178.857 176.600 -0.123 0.000 0.982 97 E CA 0.931 57.283 56.400 -0.080 0.000 0.809 97 E CB -0.053 29.622 29.700 -0.041 0.000 0.756 97 E HN 0.210 nan 8.360 nan 0.000 0.459 98 V N 2.178 121.936 119.914 -0.260 0.000 2.332 98 V HA -0.267 3.854 4.120 0.001 0.000 0.248 98 V C 1.666 177.742 176.094 -0.031 0.000 1.055 98 V CA 2.022 64.202 62.300 -0.200 0.000 1.038 98 V CB -0.397 31.246 31.823 -0.300 0.000 0.651 98 V HN 0.227 nan 8.190 nan 0.000 0.450 99 D N -0.286 120.095 120.400 -0.031 0.000 2.097 99 D HA -0.157 4.483 4.640 0.001 0.000 0.195 99 D C 1.967 178.301 176.300 0.056 0.000 0.989 99 D CA 1.278 55.289 54.000 0.019 0.000 0.827 99 D CB -0.403 40.397 40.800 0.000 0.000 0.966 99 D HN 0.362 nan 8.370 nan 0.000 0.456 100 L N 0.871 122.116 121.223 0.036 0.000 2.042 100 L HA -0.162 4.179 4.340 0.001 0.000 0.210 100 L C 2.011 178.960 176.870 0.132 0.000 1.076 100 L CA 1.351 56.235 54.840 0.073 0.000 0.749 100 L CB -0.352 41.721 42.059 0.022 0.000 0.893 100 L HN -0.046 nan 8.230 nan 0.000 0.432 101 I N -0.214 120.416 120.570 0.099 0.000 2.286 101 I HA -0.246 3.924 4.170 0.001 0.000 0.248 101 I C 2.656 178.828 176.117 0.091 0.000 1.115 101 I CA 1.392 62.783 61.300 0.152 0.000 1.392 101 I CB -1.306 36.797 38.000 0.171 0.000 1.065 101 I HN 0.388 nan 8.210 nan 0.000 0.418 102 R N -0.519 120.016 120.500 0.058 0.000 2.073 102 R HA -0.168 4.172 4.340 0.001 0.000 0.229 102 R C 2.331 178.620 176.300 -0.018 0.000 1.120 102 R CA 1.164 57.230 56.100 -0.057 0.000 0.967 102 R CB -0.645 29.714 30.300 0.098 0.000 0.862 102 R HN 0.382 nan 8.270 nan 0.000 0.436 103 H N 0.573 119.640 119.070 -0.005 0.000 2.321 103 H HA -0.174 4.382 4.556 0.000 0.000 0.300 103 H C 1.771 177.085 175.328 -0.023 0.000 1.087 103 H CA 1.854 57.896 56.048 -0.011 0.000 1.319 103 H CB -0.281 29.495 29.762 0.023 0.000 1.379 103 H HN 0.142 nan 8.280 nan 0.000 0.501 104 F N 0.137 120.025 119.950 -0.103 0.000 2.095 104 F HA -0.251 4.276 4.527 0.001 0.000 0.298 104 F C 2.226 177.856 175.800 -0.283 0.000 1.104 104 F CA 1.821 59.721 58.000 -0.168 0.000 1.232 104 F CB -1.089 37.873 39.000 -0.063 0.000 0.987 104 F HN 0.322 nan 8.300 nan 0.000 0.475 105 Y N 1.400 121.393 120.300 -0.512 0.000 2.224 105 Y HA -0.200 4.350 4.550 0.000 0.000 0.289 105 Y C 2.158 177.627 175.900 -0.718 0.000 1.146 105 Y CA 2.074 59.729 58.100 -0.741 0.000 1.182 105 Y CB -0.830 36.969 38.460 -1.101 0.000 0.983 105 Y HN 0.058 nan 8.280 nan 0.000 0.524 106 N N -0.047 118.230 118.700 -0.705 0.000 2.381 106 N HA -0.105 4.635 4.740 0.001 0.000 0.182 106 N C 1.382 176.462 175.510 -0.716 0.000 1.025 106 N CA 0.926 53.571 53.050 -0.675 0.000 0.888 106 N CB -0.128 38.171 38.487 -0.313 0.000 0.965 106 N HN 0.331 nan 8.380 nan 0.000 0.438 107 L N -0.017 120.795 121.223 -0.684 0.000 2.416 107 L HA 0.095 4.435 4.340 0.001 0.000 0.216 107 L C 1.966 178.531 176.870 -0.507 0.000 1.098 107 L CA 1.190 55.717 54.840 -0.523 0.000 0.840 107 L CB -0.560 41.227 42.059 -0.453 0.000 0.981 107 L HN 0.262 nan 8.230 nan 0.000 0.462 108 T N -7.097 107.026 114.554 -0.718 0.000 2.966 108 T HA 0.095 4.445 4.350 0.001 0.000 0.254 108 T C 0.610 175.104 174.700 -0.342 0.000 0.961 108 T CA 0.217 62.003 62.100 -0.522 0.000 0.915 108 T CB -0.234 68.186 68.868 -0.747 0.000 1.186 108 T HN 0.269 nan 8.240 nan 0.000 0.505 109 H N 1.418 120.100 119.070 -0.645 0.000 2.791 109 H HA -0.116 4.440 4.556 0.001 0.000 0.302 109 H C -0.391 174.846 175.328 -0.152 0.000 1.198 109 H CA 0.367 56.090 56.048 -0.540 0.000 1.145 109 H CB -2.057 27.558 29.762 -0.245 0.000 1.385 109 H HN 0.390 nan 8.280 nan 0.000 0.409 110 S N 0.757 116.291 115.700 -0.276 0.000 2.576 110 S HA 0.169 4.639 4.470 0.001 0.000 0.276 110 S C 0.694 175.348 174.600 0.091 0.000 1.339 110 S CA -0.672 57.346 58.200 -0.303 0.000 1.039 110 S CB 1.065 64.098 63.200 -0.277 0.000 0.902 110 S HN 0.249 nan 8.310 nan 0.000 0.516 111 K N 2.068 122.512 120.400 0.074 0.000 2.316 111 K HA 0.487 4.807 4.320 0.001 0.000 0.289 111 K C -0.497 176.205 176.600 0.171 0.000 1.070 111 K CA 0.039 56.426 56.287 0.166 0.000 0.928 111 K CB 0.461 33.032 32.500 0.119 0.000 1.039 111 K HN 0.509 nan 8.250 nan 0.000 0.480 112 I N 3.573 124.283 120.570 0.233 0.000 2.752 112 I HA 0.425 4.596 4.170 0.001 0.000 0.295 112 I C -1.436 174.798 176.117 0.194 0.000 1.219 112 I CA -0.819 60.619 61.300 0.230 0.000 1.030 112 I CB 1.423 39.611 38.000 0.312 0.000 1.259 112 I HN 0.561 nan 8.210 nan 0.000 0.423 116 H N 3.903 122.811 119.070 -0.271 0.000 2.473 116 H HA 0.316 4.872 4.556 0.001 0.000 0.327 116 H C 0.535 175.756 175.328 -0.178 0.000 1.105 116 H CA 0.176 55.967 56.048 -0.428 0.000 1.280 116 H CB 1.732 30.988 29.762 -0.843 0.000 1.450 116 H HN 0.587 nan 8.280 nan 0.000 0.492 117 Q N 2.377 121.883 119.800 -0.491 0.000 2.181 117 Q HA -0.127 4.213 4.340 0.001 0.000 0.205 117 Q C 0.733 176.746 176.000 0.022 0.000 0.980 117 Q CA 1.234 56.930 55.803 -0.179 0.000 0.862 117 Q CB 0.269 28.868 28.738 -0.232 0.000 0.905 117 Q HN 0.487 nan 8.270 nan 0.000 0.429 118 K N 1.158 121.716 120.400 0.264 0.000 2.458 118 K HA 0.032 4.353 4.320 0.001 0.000 0.194 118 K C -0.312 176.352 176.600 0.107 0.000 1.024 118 K CA 0.038 56.447 56.287 0.204 0.000 1.108 118 K CB -0.039 32.583 32.500 0.203 0.000 0.846 118 K HN 0.198 nan 8.250 nan 0.000 0.518 119 D N 2.969 123.425 120.400 0.093 0.000 2.451 119 D HA -0.034 4.606 4.640 0.001 0.000 0.254 119 D C -1.359 174.953 176.300 0.021 0.000 1.204 119 D CA -1.424 52.587 54.000 0.019 0.000 0.896 119 D CB 1.257 42.059 40.800 0.003 0.000 1.136 119 D HN -0.008 nan 8.370 nan 0.000 0.499 120 P HA -0.069 nan 4.420 nan 0.000 0.222 120 P C 1.187 178.484 177.300 -0.004 0.000 1.147 120 P CA 0.653 63.758 63.100 0.008 0.000 0.790 120 P CB 0.193 31.890 31.700 -0.004 0.000 0.780 121 G N -0.342 108.440 108.800 -0.031 0.000 2.650 121 G HA2 -0.125 3.835 3.960 0.001 0.000 0.214 121 G HA3 -0.125 3.835 3.960 0.001 0.000 0.214 121 G C 1.351 176.187 174.900 -0.107 0.000 1.136 121 G CA 0.070 45.127 45.100 -0.072 0.000 0.789 121 G HN 0.195 nan 8.290 nan 0.000 0.536 122 L N 0.872 122.070 121.223 -0.042 0.000 2.168 122 L HA 0.427 4.767 4.340 0.001 0.000 0.203 122 L C 2.905 179.876 176.870 0.169 0.000 1.078 122 L CA 1.636 56.473 54.840 -0.005 0.000 0.780 122 L CB -0.605 41.510 42.059 0.094 0.000 0.939 122 L HN 0.153 nan 8.230 nan 0.000 0.451 123 A N -0.715 122.213 122.820 0.179 0.000 2.015 123 A HA -0.214 4.106 4.320 0.001 0.000 0.219 123 A C 2.382 180.084 177.584 0.195 0.000 1.163 123 A CA 1.679 53.860 52.037 0.240 0.000 0.646 123 A CB -0.555 18.523 19.000 0.130 0.000 0.806 123 A HN 0.447 nan 8.150 nan 0.000 0.448 124 K N -0.150 120.296 120.400 0.077 0.000 2.103 124 K HA -0.030 4.290 4.320 0.001 0.000 0.204 124 K C 2.110 178.711 176.600 0.002 0.000 1.052 124 K CA 1.083 57.387 56.287 0.028 0.000 0.945 124 K CB -0.286 32.197 32.500 -0.027 0.000 0.722 124 K HN 0.352 nan 8.250 nan 0.000 0.443 125 A N 0.564 123.313 122.820 -0.118 0.000 1.898 125 A HA -0.099 4.221 4.320 0.001 0.000 0.216 125 A C 1.847 179.429 177.584 -0.002 0.000 1.181 125 A CA 1.069 52.930 52.037 -0.293 0.000 0.620 125 A CB -0.678 17.734 19.000 -0.980 0.000 0.819 125 A HN 0.322 nan 8.150 nan 0.000 0.442 126 F N 0.177 120.274 119.950 0.246 0.000 2.234 126 F HA -0.072 4.456 4.527 0.001 0.000 0.299 126 F C 2.322 178.273 175.800 0.251 0.000 1.087 126 F CA 1.680 59.901 58.000 0.369 0.000 1.340 126 F CB -0.124 39.090 39.000 0.357 0.000 1.031 126 F HN 0.135 nan 8.300 nan 0.000 0.500 127 K N 0.241 120.836 120.400 0.325 0.000 1.991 127 K HA -0.127 4.194 4.320 0.001 0.000 0.207 127 K C 1.823 178.515 176.600 0.154 0.000 1.045 127 K CA 1.436 57.844 56.287 0.201 0.000 0.937 127 K CB -0.303 32.276 32.500 0.131 0.000 0.720 127 K HN 0.191 nan 8.250 nan 0.000 0.438 128 E N 0.443 120.711 120.200 0.112 0.000 2.455 128 E HA -0.143 4.207 4.350 0.001 0.000 0.202 128 E C 1.336 177.996 176.600 0.100 0.000 1.045 128 E CA 0.524 56.971 56.400 0.078 0.000 0.872 128 E CB 0.166 29.887 29.700 0.035 0.000 0.792 128 E HN 0.037 nan 8.360 nan 0.000 0.542 129 V N -0.756 119.253 119.914 0.159 0.000 3.660 129 V HA 0.131 4.252 4.120 0.001 0.000 0.276 129 V C 1.367 177.575 176.094 0.190 0.000 1.317 129 V CA 0.923 63.331 62.300 0.180 0.000 1.097 129 V CB 0.722 32.695 31.823 0.250 0.000 0.863 129 V HN 0.477 nan 8.190 nan 0.000 0.438 130 G N -0.195 108.720 108.800 0.192 0.000 2.194 130 G HA2 -0.336 3.624 3.960 0.001 0.000 0.236 130 G HA3 -0.336 3.624 3.960 0.001 0.000 0.236 130 G C 0.128 175.140 174.900 0.186 0.000 0.987 130 G CA 0.184 45.378 45.100 0.156 0.000 0.635 130 G HN 0.485 nan 8.290 nan 0.000 0.520 131 Y N 2.839 123.248 120.300 0.182 0.000 2.627 131 Y HA 0.502 5.052 4.550 0.000 0.000 0.347 131 Y C 1.587 177.593 175.900 0.177 0.000 1.099 131 Y CA 0.842 59.061 58.100 0.200 0.000 1.408 131 Y CB 0.718 39.373 38.460 0.326 0.000 1.247 131 Y HN 0.039 nan 8.280 nan 0.000 0.506 132 T N 2.537 117.006 114.554 -0.141 0.000 3.065 132 T HA -0.086 4.264 4.350 0.001 0.000 0.252 132 T C 1.513 176.082 174.700 -0.218 0.000 1.099 132 T CA 0.438 62.477 62.100 -0.101 0.000 1.063 132 T CB 0.032 68.856 68.868 -0.074 0.000 0.948 132 T HN 0.639 nan 8.240 nan 0.000 0.506 133 D N 1.262 121.366 120.400 -0.493 0.000 2.271 133 D HA -0.067 4.574 4.640 0.001 0.000 0.207 133 D C 1.556 177.749 176.300 -0.179 0.000 0.983 133 D CA 0.827 54.601 54.000 -0.376 0.000 0.878 133 D CB 0.041 40.504 40.800 -0.561 0.000 0.920 133 D HN 0.374 nan 8.370 nan 0.000 0.479 134 I N 0.041 120.532 120.570 -0.132 0.000 3.860 134 I HA 0.051 4.221 4.170 0.001 0.000 0.319 134 I C 0.153 176.185 176.117 -0.142 0.000 1.279 134 I CA 0.033 61.246 61.300 -0.145 0.000 1.220 134 I CB 0.366 38.170 38.000 -0.327 0.000 1.027 134 I HN -0.187 nan 8.210 nan 0.000 0.428 135 L N 0.313 121.477 121.223 -0.098 0.000 2.358 135 L HA 0.391 4.731 4.340 0.001 0.000 0.268 135 L C 0.104 176.947 176.870 -0.045 0.000 1.032 135 L CA -0.909 53.900 54.840 -0.053 0.000 0.805 135 L CB 0.765 42.819 42.059 -0.009 0.000 1.253 135 L HN 0.064 nan 8.230 nan 0.000 0.452 136 D N -0.446 119.937 120.400 -0.029 0.000 2.350 136 D HA 0.163 4.803 4.640 0.001 0.000 0.272 136 D C 0.631 176.920 176.300 -0.018 0.000 1.204 136 D CA -0.200 53.784 54.000 -0.027 0.000 1.124 136 D CB 0.245 41.032 40.800 -0.021 0.000 1.189 136 D HN 0.465 nan 8.370 nan 0.000 0.556 137 E N -0.539 119.653 120.200 -0.014 0.000 2.038 137 E HA 0.027 4.378 4.350 0.001 0.000 0.190 137 E C 1.698 178.296 176.600 -0.003 0.000 0.967 137 E CA 0.615 57.009 56.400 -0.009 0.000 0.816 137 E CB -0.644 29.050 29.700 -0.009 0.000 0.784 137 E HN 0.290 nan 8.360 nan 0.000 0.456 138 N N 1.036 119.735 118.700 -0.002 0.000 2.314 138 N HA -0.125 4.616 4.740 0.001 0.000 0.191 138 N C 0.990 176.505 175.510 0.008 0.000 1.007 138 N CA 1.506 54.557 53.050 0.003 0.000 0.883 138 N CB -0.528 37.961 38.487 0.002 0.000 0.969 138 N HN 0.288 nan 8.380 nan 0.000 0.441 142 R N 3.082 123.552 120.500 -0.050 0.000 2.643 142 R HA 0.298 4.638 4.340 0.001 0.000 0.270 142 R C 0.062 176.335 176.300 -0.045 0.000 1.061 142 R CA 0.184 56.258 56.100 -0.043 0.000 1.107 142 R CB 1.090 31.357 30.300 -0.054 0.000 0.999 142 R HN 0.649 nan 8.270 nan 0.000 0.460 143 S N 0.556 116.236 115.700 -0.034 0.000 2.576 143 S HA 0.534 5.004 4.470 0.001 0.000 0.276 143 S C -0.308 174.261 174.600 -0.052 0.000 1.339 143 S CA 0.673 58.851 58.200 -0.037 0.000 1.039 143 S CB 1.005 64.193 63.200 -0.020 0.000 0.902 143 S HN 0.846 nan 8.310 nan 0.000 0.516 144 G N 2.122 110.884 108.800 -0.064 0.000 2.337 144 G HA2 0.081 4.041 3.960 0.001 0.000 0.310 144 G HA3 0.081 4.041 3.960 0.001 0.000 0.310 144 G C -0.109 174.738 174.900 -0.088 0.000 1.534 144 G CA -0.361 44.693 45.100 -0.077 0.000 0.982 144 G HN 0.611 nan 8.290 nan 0.000 0.672 145 K N -0.366 119.971 120.400 -0.105 0.000 2.186 145 K HA 0.080 4.400 4.320 0.001 0.000 0.202 145 K C 2.343 178.877 176.600 -0.110 0.000 1.052 145 K CA 1.672 57.895 56.287 -0.107 0.000 0.965 145 K CB -0.401 32.020 32.500 -0.131 0.000 0.746 145 K HN 0.641 nan 8.250 nan 0.000 0.457 146 G N 0.964 109.703 108.800 -0.101 0.000 2.402 146 G HA2 -0.223 3.737 3.960 0.001 0.000 0.216 146 G HA3 -0.223 3.737 3.960 0.001 0.000 0.216 146 G C 1.058 175.885 174.900 -0.122 0.000 1.162 146 G CA 0.655 45.695 45.100 -0.100 0.000 0.777 146 G HN 0.319 nan 8.290 nan 0.000 0.539 147 E N 0.607 120.750 120.200 -0.096 0.000 2.077 147 E HA 0.102 4.452 4.350 0.001 0.000 0.193 147 E C 2.060 178.611 176.600 -0.082 0.000 0.989 147 E CA 0.559 56.899 56.400 -0.101 0.000 0.800 147 E CB -0.523 29.119 29.700 -0.098 0.000 0.746 147 E HN 0.357 nan 8.360 nan 0.000 0.452 151 V N 0.813 120.757 119.914 0.049 0.000 2.343 151 V HA -0.161 3.960 4.120 0.001 0.000 0.247 151 V C 2.468 178.622 176.094 0.100 0.000 1.051 151 V CA 2.557 64.966 62.300 0.182 0.000 1.036 151 V CB -0.947 31.013 31.823 0.229 0.000 0.654 151 V HN 0.568 nan 8.190 nan 0.000 0.451 152 G N -0.309 108.524 108.800 0.054 0.000 2.422 152 G HA2 -0.233 3.727 3.960 0.001 0.000 0.218 152 G HA3 -0.233 3.727 3.960 0.001 0.000 0.218 152 G C 1.562 176.446 174.900 -0.027 0.000 1.146 152 G CA 0.997 46.116 45.100 0.032 0.000 0.769 152 G HN 0.410 nan 8.290 nan 0.000 0.547 153 L N 0.316 121.506 121.223 -0.056 0.000 2.046 153 L HA 0.112 4.452 4.340 0.001 0.000 0.208 153 L C 2.681 179.461 176.870 -0.151 0.000 1.077 153 L CA 1.373 56.150 54.840 -0.105 0.000 0.747 153 L CB -0.490 41.492 42.059 -0.129 0.000 0.896 153 L HN 0.206 nan 8.230 nan 0.000 0.432 154 L N -1.893 119.190 121.223 -0.232 0.000 2.156 154 L HA -0.170 4.171 4.340 0.001 0.000 0.208 154 L C 2.287 179.048 176.870 -0.182 0.000 1.095 154 L CA 0.258 54.848 54.840 -0.416 0.000 0.770 154 L CB -0.475 40.947 42.059 -1.063 0.000 0.914 154 L HN 0.246 nan 8.230 nan 0.000 0.439 155 L N -0.149 121.072 121.223 -0.004 0.000 2.046 155 L HA -0.135 4.205 4.340 0.001 0.000 0.208 155 L C 2.734 179.620 176.870 0.028 0.000 1.077 155 L CA 2.021 56.930 54.840 0.114 0.000 0.747 155 L CB -1.296 40.838 42.059 0.125 0.000 0.896 155 L HN 0.190 nan 8.230 nan 0.000 0.432 156 A N -0.920 121.884 122.820 -0.026 0.000 1.902 156 A HA -0.273 4.047 4.320 0.001 0.000 0.217 156 A C 2.458 180.009 177.584 -0.055 0.000 1.181 156 A CA 1.996 54.004 52.037 -0.049 0.000 0.623 156 A CB -0.510 18.435 19.000 -0.092 0.000 0.818 156 A HN 0.394 nan 8.150 nan 0.000 0.443 157 K N -0.395 119.959 120.400 -0.077 0.000 2.057 157 K HA -0.074 4.246 4.320 0.001 0.000 0.207 157 K C 2.086 178.660 176.600 -0.042 0.000 1.049 157 K CA 1.123 57.363 56.287 -0.079 0.000 0.931 157 K CB -0.313 32.119 32.500 -0.114 0.000 0.714 157 K HN 0.377 nan 8.250 nan 0.000 0.440 158 A N 1.545 124.360 122.820 -0.007 0.000 2.070 158 A HA -0.106 4.215 4.320 0.001 0.000 0.220 158 A C 1.874 179.470 177.584 0.020 0.000 1.159 158 A CA 1.460 53.520 52.037 0.037 0.000 0.656 158 A CB -0.669 18.401 19.000 0.117 0.000 0.800 158 A HN 0.586 nan 8.150 nan 0.000 0.453 159 I N -5.326 115.248 120.570 0.007 0.000 3.928 159 I HA 0.485 4.656 4.170 0.001 0.000 0.335 159 I C 1.073 177.184 176.117 -0.010 0.000 1.325 159 I CA 0.514 61.816 61.300 0.004 0.000 1.107 159 I CB -0.142 37.864 38.000 0.010 0.000 1.014 159 I HN 0.309 nan 8.210 nan 0.000 0.400 160 G N 1.882 110.666 108.800 -0.025 0.000 2.137 160 G HA2 -0.204 3.757 3.960 0.001 0.000 0.237 160 G HA3 -0.204 3.757 3.960 0.001 0.000 0.237 160 G C 0.412 175.275 174.900 -0.061 0.000 1.002 160 G CA -0.009 45.066 45.100 -0.041 0.000 0.702 160 G HN 0.917 nan 8.290 nan 0.000 0.515 161 A N -0.558 122.224 122.820 -0.065 0.000 2.483 161 A HA 0.628 4.948 4.320 0.001 0.000 0.238 161 A C 1.039 178.530 177.584 -0.155 0.000 1.070 161 A CA 1.263 53.251 52.037 -0.081 0.000 0.770 161 A CB 0.405 19.360 19.000 -0.074 0.000 1.008 161 A HN 0.537 nan 8.150 nan 0.000 0.497 162 E N -0.167 119.899 120.200 -0.224 0.000 2.372 162 E HA 0.156 4.506 4.350 0.001 0.000 0.201 162 E C -0.952 175.191 176.600 -0.763 0.000 0.938 162 E CA 0.342 56.450 56.400 -0.486 0.000 0.944 162 E CB 0.278 29.645 29.700 -0.555 0.000 0.937 162 E HN 0.756 nan 8.360 nan 0.000 0.495 163 Y N -0.560 119.585 120.300 -0.258 0.000 2.545 163 Y HA 0.439 4.989 4.550 0.001 0.000 0.348 163 Y C -0.595 175.179 175.900 -0.210 0.000 1.002 163 Y CA -1.401 56.493 58.100 -0.343 0.000 1.039 163 Y CB 1.919 40.070 38.460 -0.515 0.000 1.271 163 Y HN -0.289 nan 8.280 nan 0.000 0.467 164 V N -0.537 119.353 119.914 -0.040 0.000 2.638 164 V HA 1.015 5.135 4.120 0.001 0.000 0.306 164 V C -0.326 175.588 176.094 -0.301 0.000 1.052 164 V CA -0.793 61.388 62.300 -0.199 0.000 0.885 164 V CB 1.342 32.977 31.823 -0.313 0.000 0.999 164 V HN 0.973 nan 8.190 nan 0.000 0.424 165 G N 2.860 111.448 108.800 -0.353 0.000 2.452 165 G HA2 0.737 4.697 3.960 0.001 0.000 0.324 165 G HA3 0.737 4.697 3.960 0.001 0.000 0.324 165 G C -1.477 173.153 174.900 -0.450 0.000 1.214 165 G CA -0.643 44.209 45.100 -0.414 0.000 0.947 165 G HN 0.526 nan 8.290 nan 0.000 0.478 166 F N 1.025 120.880 119.950 -0.159 0.000 2.421 166 F HA 0.622 5.150 4.527 0.001 0.000 0.337 166 F C 0.285 176.190 175.800 0.176 0.000 1.105 166 F CA -0.626 57.362 58.000 -0.020 0.000 1.049 166 F CB 2.443 41.363 39.000 -0.133 0.000 1.139 166 F HN 0.191 nan 8.300 nan 0.000 0.479 167 V N 2.477 122.587 119.914 0.328 0.000 2.841 167 V HA 0.317 4.437 4.120 0.001 0.000 0.310 167 V C -0.912 175.321 176.094 0.231 0.000 1.090 167 V CA -1.035 61.458 62.300 0.322 0.000 0.930 167 V CB 2.363 34.369 31.823 0.306 0.000 1.014 167 V HN 0.564 nan 8.190 nan 0.000 0.425 168 D N 2.525 123.049 120.400 0.206 0.000 2.225 168 D HA 0.417 5.057 4.640 0.001 0.000 0.248 168 D C 0.668 177.022 176.300 0.090 0.000 1.096 168 D CA -0.082 53.974 54.000 0.094 0.000 0.863 168 D CB 2.257 43.032 40.800 -0.040 0.000 1.156 168 D HN 0.679 nan 8.370 nan 0.000 0.450 169 A N 2.404 125.241 122.820 0.029 0.000 2.239 169 A HA -0.101 4.220 4.320 0.001 0.000 0.209 169 A C 0.852 178.394 177.584 -0.069 0.000 1.171 169 A CA 0.440 52.469 52.037 -0.014 0.000 0.768 169 A CB -0.086 18.894 19.000 -0.032 0.000 0.790 169 A HN 0.485 nan 8.150 nan 0.000 0.478 170 D N -0.948 119.416 120.400 -0.060 0.000 2.643 170 D HA 0.031 4.672 4.640 0.001 0.000 0.244 170 D C -0.308 175.882 176.300 -0.183 0.000 1.257 170 D CA -0.548 53.348 54.000 -0.174 0.000 0.831 170 D CB -0.571 40.114 40.800 -0.192 0.000 1.043 170 D HN 0.094 nan 8.370 nan 0.000 0.488 171 N N 0.516 119.191 118.700 -0.041 0.000 2.530 171 N HA -0.013 4.727 4.740 0.001 0.000 0.273 171 N C -0.092 175.209 175.510 -0.348 0.000 1.173 171 N CA -0.183 52.742 53.050 -0.208 0.000 0.967 171 N CB 0.682 39.171 38.487 0.003 0.000 1.109 171 N HN 0.029 nan 8.380 nan 0.000 0.453 172 Y N 1.669 121.794 120.300 -0.292 0.000 2.517 172 Y HA 0.281 4.832 4.550 0.001 0.000 0.281 172 Y C 0.537 176.377 175.900 -0.100 0.000 1.125 172 Y CA 0.347 58.335 58.100 -0.187 0.000 1.283 172 Y CB 0.339 38.653 38.460 -0.244 0.000 1.042 172 Y HN 0.399 nan 8.280 nan 0.000 0.547 173 I N 1.383 121.955 120.570 0.003 0.000 2.412 173 I HA 0.192 4.362 4.170 0.001 0.000 0.279 173 I C -1.928 174.147 176.117 -0.071 0.000 1.063 173 I CA -1.797 59.495 61.300 -0.013 0.000 1.193 173 I CB 1.449 39.436 38.000 -0.022 0.000 1.370 173 I HN -0.122 nan 8.210 nan 0.000 0.479 174 P HA -0.194 nan 4.420 nan 0.000 0.216 174 P C 1.787 179.032 177.300 -0.093 0.000 1.157 174 P CA 1.475 64.541 63.100 -0.056 0.000 0.880 174 P CB 0.260 31.948 31.700 -0.019 0.000 0.791 175 G N -0.292 108.463 108.800 -0.075 0.000 2.475 175 G HA2 -0.291 3.670 3.960 0.001 0.000 0.220 175 G HA3 -0.291 3.670 3.960 0.001 0.000 0.220 175 G C 1.610 176.403 174.900 -0.178 0.000 1.125 175 G CA 0.980 46.027 45.100 -0.088 0.000 0.755 175 G HN 0.361 nan 8.290 nan 0.000 0.565 176 A N -0.018 122.649 122.820 -0.256 0.000 1.930 176 A HA 0.146 4.466 4.320 0.001 0.000 0.217 176 A C 2.568 179.510 177.584 -1.070 0.000 1.175 176 A CA 1.602 53.330 52.037 -0.515 0.000 0.627 176 A CB -0.441 18.321 19.000 -0.396 0.000 0.815 176 A HN 0.249 nan 8.150 nan 0.000 0.443 177 V N 1.217 120.722 119.914 -0.681 0.000 2.427 177 V HA -0.245 3.875 4.120 0.001 0.000 0.248 177 V C 2.465 178.400 176.094 -0.266 0.000 1.051 177 V CA 2.022 64.045 62.300 -0.462 0.000 1.048 177 V CB -0.910 30.857 31.823 -0.093 0.000 0.666 177 V HN 0.758 nan 8.190 nan 0.000 0.456 178 N N 0.109 118.686 118.700 -0.205 0.000 2.223 178 N HA -0.220 4.521 4.740 0.001 0.000 0.185 178 N C 1.972 177.407 175.510 -0.125 0.000 1.016 178 N CA 1.577 54.562 53.050 -0.108 0.000 0.863 178 N CB 0.097 38.547 38.487 -0.061 0.000 0.983 178 N HN 0.665 nan 8.380 nan 0.000 0.429 179 E N -0.763 119.326 120.200 -0.184 0.000 2.158 179 E HA -0.140 4.211 4.350 0.001 0.000 0.191 179 E C 1.359 177.922 176.600 -0.061 0.000 0.982 179 E CA 0.473 56.810 56.400 -0.106 0.000 0.823 179 E CB -0.004 29.657 29.700 -0.065 0.000 0.766 179 E HN 0.344 nan 8.360 nan 0.000 0.468 180 Y N 0.541 120.733 120.300 -0.180 0.000 2.128 180 Y HA -0.214 4.336 4.550 0.000 0.000 0.284 180 Y C 2.512 177.885 175.900 -0.878 0.000 1.154 180 Y CA 0.696 58.523 58.100 -0.455 0.000 1.149 180 Y CB -1.160 37.105 38.460 -0.325 0.000 0.976 180 Y HN -0.060 nan 8.280 nan 0.000 0.505 181 V N 0.244 119.962 119.914 -0.327 0.000 2.343 181 V HA -0.292 3.829 4.120 0.001 0.000 0.247 181 V C 2.209 178.214 176.094 -0.149 0.000 1.051 181 V CA 2.028 64.207 62.300 -0.201 0.000 1.036 181 V CB -0.602 31.211 31.823 -0.018 0.000 0.654 181 V HN 0.361 nan 8.190 nan 0.000 0.451 182 K N -0.315 119.989 120.400 -0.160 0.000 2.097 182 K HA -0.146 4.174 4.320 0.001 0.000 0.205 182 K C 1.865 178.389 176.600 -0.126 0.000 1.050 182 K CA 1.456 57.653 56.287 -0.149 0.000 0.938 182 K CB -0.250 32.168 32.500 -0.136 0.000 0.718 182 K HN 0.433 nan 8.250 nan 0.000 0.442 183 D N -0.057 120.256 120.400 -0.144 0.000 2.178 183 D HA -0.128 4.512 4.640 0.001 0.000 0.202 183 D C 1.752 178.001 176.300 -0.085 0.000 0.974 183 D CA 1.042 54.976 54.000 -0.110 0.000 0.841 183 D CB -0.081 40.673 40.800 -0.077 0.000 0.953 183 D HN 0.154 nan 8.370 nan 0.000 0.478 184 Y N 1.470 121.701 120.300 -0.115 0.000 2.114 184 Y HA -0.074 4.476 4.550 0.000 0.000 0.284 184 Y C 2.575 178.274 175.900 -0.334 0.000 1.143 184 Y CA 0.364 58.315 58.100 -0.249 0.000 1.135 184 Y CB -1.262 37.150 38.460 -0.080 0.000 0.980 184 Y HN -0.086 nan 8.280 nan 0.000 0.499 185 A N 0.258 123.098 122.820 0.033 0.000 1.917 185 A HA -0.198 4.122 4.320 0.001 0.000 0.219 185 A C 2.543 180.055 177.584 -0.120 0.000 1.182 185 A CA 2.405 54.429 52.037 -0.023 0.000 0.633 185 A CB -1.294 17.655 19.000 -0.085 0.000 0.819 185 A HN 0.415 nan 8.150 nan 0.000 0.448 186 A N -0.624 122.106 122.820 -0.151 0.000 1.908 186 A HA 0.089 4.409 4.320 0.001 0.000 0.218 186 A C 2.445 179.832 177.584 -0.328 0.000 1.181 186 A CA 2.076 54.002 52.037 -0.185 0.000 0.627 186 A CB -1.440 17.475 19.000 -0.141 0.000 0.818 186 A HN 0.780 nan 8.150 nan 0.000 0.445 187 G N -1.141 107.405 108.800 -0.424 0.000 2.421 187 G HA2 -0.142 3.819 3.960 0.001 0.000 0.216 187 G HA3 -0.142 3.819 3.960 0.001 0.000 0.216 187 G C 1.313 175.704 174.900 -0.847 0.000 1.171 187 G CA 1.122 45.770 45.100 -0.753 0.000 0.775 187 G HN 0.401 nan 8.290 nan 0.000 0.543 188 F N 0.922 120.646 119.950 -0.378 0.000 2.171 188 F HA 0.177 4.704 4.527 0.001 0.000 0.300 188 F C 1.830 177.462 175.800 -0.280 0.000 1.090 188 F CA -0.039 57.782 58.000 -0.297 0.000 1.293 188 F CB -0.801 37.977 39.000 -0.371 0.000 1.013 188 F HN -0.023 nan 8.300 nan 0.000 0.486 192 E N 1.099 121.440 120.200 0.235 0.000 2.558 192 E HA 0.275 4.625 4.350 0.001 0.000 0.205 192 E C -0.524 176.164 176.600 0.146 0.000 1.006 192 E CA -0.129 56.366 56.400 0.159 0.000 0.961 192 E CB 1.226 31.014 29.700 0.145 0.000 1.044 192 E HN 0.291 nan 8.360 nan 0.000 0.465 193 S N 0.079 115.881 115.700 0.170 0.000 2.541 193 S HA 0.171 4.642 4.470 0.001 0.000 0.280 193 S C 0.361 175.010 174.600 0.082 0.000 1.112 193 S CA -0.596 57.688 58.200 0.140 0.000 0.925 193 S CB 1.451 64.755 63.200 0.174 0.000 1.067 193 S HN 0.085 nan 8.310 nan 0.000 0.479 194 E N 1.933 122.104 120.200 -0.048 0.000 2.472 194 E HA -0.052 4.299 4.350 0.001 0.000 0.200 194 E C -0.727 175.608 176.600 -0.441 0.000 1.046 194 E CA 0.816 57.055 56.400 -0.268 0.000 0.871 194 E CB 0.064 29.512 29.700 -0.419 0.000 0.806 194 E HN 0.596 nan 8.360 nan 0.000 0.533 195 Y N 0.343 120.647 120.300 0.007 0.000 2.854 195 Y HA 0.259 4.809 4.550 0.000 0.000 0.330 195 Y C 0.161 176.090 175.900 0.048 0.000 1.037 195 Y CA -0.323 57.759 58.100 -0.030 0.000 1.263 195 Y CB 1.030 39.402 38.460 -0.147 0.000 1.120 195 Y HN -0.229 nan 8.280 nan 0.000 0.532 199 R N 4.239 124.779 120.500 0.066 0.000 2.480 199 R HA 0.771 5.112 4.340 0.001 0.000 0.306 199 R C -0.950 175.345 176.300 -0.008 0.000 0.958 199 R CA -0.680 55.454 56.100 0.057 0.000 0.861 199 R CB 2.175 32.476 30.300 0.001 0.000 1.171 199 R HN 0.578 nan 8.270 nan 0.000 0.445 200 L N 2.679 123.864 121.223 -0.063 0.000 2.418 200 L HA 0.396 4.736 4.340 0.001 0.000 0.265 200 L C 0.329 176.878 176.870 -0.535 0.000 1.143 200 L CA -0.297 54.390 54.840 -0.255 0.000 0.809 200 L CB 0.678 42.536 42.059 -0.335 0.000 1.124 200 L HN 0.569 nan 8.230 nan 0.000 0.456 201 H N 1.207 119.876 119.070 -0.669 0.000 2.930 201 H HA 0.409 4.965 4.556 0.000 0.000 0.371 201 H C -1.732 173.226 175.328 -0.617 0.000 1.169 201 H CA -0.626 54.938 56.048 -0.807 0.000 1.157 201 H CB 2.303 31.844 29.762 -0.368 0.000 1.789 201 H HN 0.631 nan 8.280 nan 0.000 0.547 221 V N 1.132 121.076 119.914 0.049 0.000 2.453 221 V HA -0.161 3.960 4.120 0.001 0.000 0.247 221 V C 2.203 178.338 176.094 0.068 0.000 1.048 221 V CA 2.499 64.816 62.300 0.029 0.000 1.049 221 V CB 0.073 31.895 31.823 -0.001 0.000 0.672 221 V HN 0.478 nan 8.190 nan 0.000 0.457 222 S N -0.721 115.038 115.700 0.097 0.000 2.453 222 S HA -0.132 4.338 4.470 0.001 0.000 0.231 222 S C 1.653 176.320 174.600 0.111 0.000 1.005 222 S CA 1.115 59.382 58.200 0.111 0.000 0.949 222 S CB -0.343 62.941 63.200 0.141 0.000 0.774 222 S HN 0.716 nan 8.310 nan 0.000 0.510 223 E N 0.936 121.202 120.200 0.109 0.000 2.208 223 E HA 0.073 4.423 4.350 0.001 0.000 0.193 223 E C 1.769 178.438 176.600 0.114 0.000 0.988 223 E CA 0.934 57.396 56.400 0.102 0.000 0.828 223 E CB -0.211 29.542 29.700 0.088 0.000 0.763 223 E HN 0.633 nan 8.360 nan 0.000 0.478 224 I N 0.564 121.211 120.570 0.127 0.000 2.480 224 I HA -0.149 4.022 4.170 0.001 0.000 0.251 224 I C 2.192 178.490 176.117 0.303 0.000 1.124 224 I CA 0.876 62.296 61.300 0.200 0.000 1.444 224 I CB -0.282 37.834 38.000 0.194 0.000 1.098 224 I HN 0.019 nan 8.210 nan 0.000 0.428 225 T N 0.857 115.537 114.554 0.209 0.000 2.777 225 T HA -0.088 4.262 4.350 0.001 0.000 0.266 225 T C 1.755 176.545 174.700 0.150 0.000 1.040 225 T CA 1.207 63.423 62.100 0.193 0.000 1.141 225 T CB -0.262 68.678 68.868 0.120 0.000 0.868 225 T HN 0.263 nan 8.240 nan 0.000 0.444 226 N N 0.741 119.505 118.700 0.106 0.000 2.188 226 N HA -0.112 4.628 4.740 0.001 0.000 0.184 226 N C 1.715 177.245 175.510 0.033 0.000 1.018 226 N CA 0.891 53.971 53.050 0.050 0.000 0.858 226 N CB -0.596 37.911 38.487 0.033 0.000 0.989 226 N HN 0.551 nan 8.380 nan 0.000 0.426 227 H N -0.057 118.988 119.070 -0.041 0.000 2.319 227 H HA -0.148 4.409 4.556 0.001 0.000 0.299 227 H C 1.281 176.472 175.328 -0.229 0.000 1.092 227 H CA 1.594 57.545 56.048 -0.162 0.000 1.302 227 H CB -0.136 29.468 29.762 -0.264 0.000 1.373 227 H HN 0.228 nan 8.280 nan 0.000 0.497 228 Y N 0.583 120.872 120.300 -0.020 0.000 2.373 228 Y HA -0.061 4.490 4.550 0.001 0.000 0.293 228 Y C 2.926 178.772 175.900 -0.091 0.000 1.129 228 Y CA 0.499 58.558 58.100 -0.069 0.000 1.226 228 Y CB -0.208 38.296 38.460 0.072 0.000 1.000 228 Y HN 0.119 nan 8.280 nan 0.000 0.549 229 L N -0.339 120.915 121.223 0.050 0.000 2.017 229 L HA -0.251 4.089 4.340 0.001 0.000 0.208 229 L C 2.111 178.923 176.870 -0.096 0.000 1.073 229 L CA 1.286 56.114 54.840 -0.019 0.000 0.745 229 L CB -0.522 41.521 42.059 -0.027 0.000 0.894 229 L HN 0.253 nan 8.230 nan 0.000 0.432 230 N N 0.062 118.691 118.700 -0.118 0.000 2.166 230 N HA -0.178 4.563 4.740 0.001 0.000 0.186 230 N C 1.815 177.241 175.510 -0.140 0.000 1.019 230 N CA 1.107 54.081 53.050 -0.127 0.000 0.856 230 N CB -0.225 38.201 38.487 -0.103 0.000 0.993 230 N HN 0.148 nan 8.380 nan 0.000 0.426 231 L N 1.273 122.371 121.223 -0.209 0.000 2.083 231 L HA -0.049 4.291 4.340 0.001 0.000 0.209 231 L C 2.079 178.903 176.870 -0.077 0.000 1.083 231 L CA 0.960 55.686 54.840 -0.190 0.000 0.752 231 L CB -0.799 41.066 42.059 -0.323 0.000 0.899 231 L HN 0.081 nan 8.230 nan 0.000 0.433 232 L N -1.577 119.617 121.223 -0.048 0.000 2.189 232 L HA -0.171 4.169 4.340 0.001 0.000 0.214 232 L C 2.074 178.945 176.870 0.003 0.000 1.097 232 L CA 1.757 56.589 54.840 -0.013 0.000 0.764 232 L CB -0.419 41.623 42.059 -0.029 0.000 0.900 232 L HN 0.126 nan 8.230 nan 0.000 0.436 233 V N -1.381 118.491 119.914 -0.070 0.000 2.672 233 V HA -0.077 4.043 4.120 0.001 0.000 0.242 233 V C 2.541 178.665 176.094 0.050 0.000 1.059 233 V CA 1.103 63.358 62.300 -0.076 0.000 1.081 233 V CB -0.156 31.471 31.823 -0.326 0.000 0.752 233 V HN 0.651 nan 8.190 nan 0.000 0.472 234 S N 0.074 115.786 115.700 0.020 0.000 2.419 234 S HA -0.237 4.233 4.470 0.001 0.000 0.235 234 S C 1.740 176.350 174.600 0.015 0.000 1.019 234 S CA 1.438 59.670 58.200 0.052 0.000 0.982 234 S CB -0.432 62.773 63.200 0.008 0.000 0.789 234 S HN 0.571 nan 8.310 nan 0.000 0.490 235 E N 0.951 121.128 120.200 -0.037 0.000 2.265 235 E HA -0.116 4.234 4.350 0.001 0.000 0.196 235 E C 1.601 178.059 176.600 -0.236 0.000 0.996 235 E CA 1.242 57.557 56.400 -0.142 0.000 0.832 235 E CB -0.257 29.323 29.700 -0.200 0.000 0.756 235 E HN 0.823 nan 8.360 nan 0.000 0.491 236 H N -1.357 117.721 119.070 0.013 0.000 2.506 236 H HA 0.029 4.585 4.556 0.001 0.000 0.289 236 H C 2.234 177.613 175.328 0.084 0.000 1.009 236 H CA 1.572 57.642 56.048 0.036 0.000 1.303 236 H CB 0.280 30.060 29.762 0.029 0.000 1.453 236 H HN 0.152 nan 8.280 nan 0.000 0.526 237 T N -2.227 112.474 114.554 0.245 0.000 2.942 237 T HA 0.192 4.543 4.350 0.001 0.000 0.265 237 T C 1.651 176.509 174.700 0.263 0.000 1.062 237 T CA 0.747 63.019 62.100 0.288 0.000 1.139 237 T CB -0.062 69.020 68.868 0.357 0.000 0.883 237 T HN 0.446 nan 8.240 nan 0.000 0.468 238 A N 0.005 122.890 122.820 0.108 0.000 3.168 238 A HA -0.036 4.285 4.320 0.001 0.000 0.249 238 A C 0.077 177.491 177.584 -0.282 0.000 1.280 238 A CA 0.521 52.500 52.037 -0.097 0.000 1.128 238 A CB -2.569 16.329 19.000 -0.170 0.000 1.160 238 A HN 0.579 nan 8.150 nan 0.000 0.900 239 F N 0.528 120.502 119.950 0.040 0.000 2.539 239 F HA 0.471 4.999 4.527 0.000 0.000 0.328 239 F C 0.331 176.156 175.800 0.041 0.000 1.148 239 F CA -0.369 57.655 58.000 0.040 0.000 0.940 239 F CB 1.451 40.483 39.000 0.053 0.000 1.194 239 F HN 0.319 nan 8.300 nan 0.000 0.438 240 E N 2.097 122.391 120.200 0.156 0.000 2.415 240 E HA 0.149 4.500 4.350 0.001 0.000 0.263 240 E C -0.559 176.116 176.600 0.126 0.000 0.995 240 E CA 0.323 56.780 56.400 0.095 0.000 0.915 240 E CB 0.876 30.603 29.700 0.046 0.000 0.951 240 E HN 0.607 nan 8.360 nan 0.000 0.449 241 T N 1.657 116.267 114.554 0.095 0.000 2.916 241 T HA 0.360 4.710 4.350 0.001 0.000 0.292 241 T C 0.128 174.863 174.700 0.059 0.000 1.055 241 T CA -0.273 61.894 62.100 0.111 0.000 1.009 241 T CB 1.462 70.433 68.868 0.172 0.000 1.118 241 T HN 0.542 nan 8.240 nan 0.000 0.497 242 T N 1.635 116.231 114.554 0.070 0.000 3.231 242 T HA 0.319 4.669 4.350 0.001 0.000 0.292 242 T C 0.695 175.423 174.700 0.048 0.000 1.001 242 T CA -0.381 61.742 62.100 0.038 0.000 0.920 242 T CB -0.336 68.550 68.868 0.030 0.000 1.140 242 T HN 0.482 nan 8.240 nan 0.000 0.525 246 T N -2.886 111.569 114.554 -0.165 0.000 3.533 246 T HA 0.447 4.797 4.350 0.001 0.000 0.275 246 T C 1.407 176.063 174.700 -0.072 0.000 1.000 246 T CA 0.622 62.654 62.100 -0.113 0.000 1.015 246 T CB 0.219 69.010 68.868 -0.127 0.000 1.153 246 T HN 0.790 nan 8.240 nan 0.000 0.504 247 G N 1.797 110.574 108.800 -0.039 0.000 2.509 247 G HA2 -0.079 3.881 3.960 0.001 0.000 0.218 247 G HA3 -0.079 3.881 3.960 0.001 0.000 0.218 247 G C 1.131 176.028 174.900 -0.005 0.000 1.124 247 G CA 0.119 45.206 45.100 -0.021 0.000 0.776 247 G HN 0.545 nan 8.290 nan 0.000 0.547 248 N N 0.353 119.062 118.700 0.015 0.000 2.291 248 N HA 0.214 4.954 4.740 0.001 0.000 0.244 248 N C 0.414 175.943 175.510 0.031 0.000 1.216 248 N CA -0.089 52.989 53.050 0.045 0.000 0.879 248 N CB 1.087 39.631 38.487 0.095 0.000 1.167 248 N HN 0.190 nan 8.380 nan 0.000 0.515 249 A N 0.581 123.374 122.820 -0.044 0.000 2.618 249 A HA 0.352 4.673 4.320 0.001 0.000 0.293 249 A C 1.597 179.163 177.584 -0.031 0.000 1.413 249 A CA 0.153 52.145 52.037 -0.075 0.000 1.074 249 A CB -0.550 18.373 19.000 -0.128 0.000 1.087 249 A HN 0.309 nan 8.150 nan 0.000 0.553 250 G N 1.544 110.398 108.800 0.090 0.000 2.418 250 G HA2 -0.088 3.873 3.960 0.001 0.000 0.217 250 G HA3 -0.088 3.873 3.960 0.001 0.000 0.217 250 G C 0.552 175.644 174.900 0.320 0.000 1.158 250 G CA 0.448 45.646 45.100 0.163 0.000 0.771 250 G HN 0.664 nan 8.290 nan 0.000 0.545 251 E N 1.030 121.373 120.200 0.240 0.000 2.029 251 E HA 0.412 4.762 4.350 0.001 0.000 0.276 251 E C -0.059 176.763 176.600 0.369 0.000 1.163 251 E CA -0.040 56.520 56.400 0.267 0.000 0.909 251 E CB -0.066 29.592 29.700 -0.070 0.000 1.046 251 E HN 0.848 nan 8.360 nan 0.000 0.406 252 H N 0.689 119.860 119.070 0.167 0.000 2.990 252 H HA 0.888 5.445 4.556 0.001 0.000 0.343 252 H C -1.051 174.057 175.328 -0.367 0.000 1.270 252 H CA -1.319 54.709 56.048 -0.034 0.000 1.118 252 H CB 1.315 31.095 29.762 0.030 0.000 1.861 252 H HN 0.349 nan 8.280 nan 0.000 0.544 258 L N 2.186 123.473 121.223 0.107 0.000 2.127 258 L HA 0.229 4.569 4.340 0.001 0.000 0.203 258 L C 2.148 179.102 176.870 0.139 0.000 1.080 258 L CA 2.174 57.128 54.840 0.191 0.000 0.768 258 L CB -0.409 41.754 42.059 0.173 0.000 0.924 258 L HN 0.196 nan 8.230 nan 0.000 0.444 259 A N -0.677 122.240 122.820 0.162 0.000 1.933 259 A HA -0.258 4.062 4.320 0.001 0.000 0.218 259 A C 2.295 180.043 177.584 0.274 0.000 1.175 259 A CA 1.699 53.903 52.037 0.279 0.000 0.628 259 A CB -0.753 18.405 19.000 0.264 0.000 0.814 259 A HN 0.615 nan 8.150 nan 0.000 0.444 260 E N 0.037 120.331 120.200 0.155 0.000 2.209 260 E HA -0.166 4.184 4.350 0.001 0.000 0.196 260 E C 1.395 178.081 176.600 0.144 0.000 0.993 260 E CA 1.460 57.931 56.400 0.120 0.000 0.819 260 E CB -0.215 29.531 29.700 0.076 0.000 0.745 260 E HN 0.834 nan 8.360 nan 0.000 0.477 261 I N -1.751 118.901 120.570 0.138 0.000 3.974 261 I HA 0.267 4.437 4.170 0.001 0.000 0.334 261 I C -0.240 175.905 176.117 0.046 0.000 1.437 261 I CA -0.462 60.916 61.300 0.131 0.000 1.113 261 I CB 0.377 38.434 38.000 0.094 0.000 1.063 261 I HN -0.164 nan 8.210 nan 0.000 0.400 262 L N 4.339 125.559 121.223 -0.006 0.000 2.295 262 L HA 0.568 4.908 4.340 0.001 0.000 0.285 262 L C -2.290 174.361 176.870 -0.365 0.000 1.035 262 L CA -1.895 52.789 54.840 -0.261 0.000 0.806 262 L CB 1.429 43.231 42.059 -0.429 0.000 1.214 262 L HN -0.077 nan 8.230 nan 0.000 0.426 263 P HA 0.198 nan 4.420 nan 0.000 0.275 263 P C -1.212 175.908 177.300 -0.302 0.000 1.227 263 P CA -0.065 62.863 63.100 -0.288 0.000 0.781 263 P CB 0.831 32.298 31.700 -0.388 0.000 0.906 264 F N 0.445 120.392 119.950 -0.004 0.000 2.522 264 F HA 0.409 4.936 4.527 0.000 0.000 0.324 264 F C 1.294 177.033 175.800 -0.101 0.000 1.077 264 F CA -0.135 57.870 58.000 0.010 0.000 0.944 264 F CB 2.162 41.159 39.000 -0.006 0.000 1.175 264 F HN 0.259 nan 8.300 nan 0.000 0.468 265 S N 0.635 116.364 115.700 0.049 0.000 2.561 265 S HA 0.756 5.226 4.470 0.001 0.000 0.282 265 S C -0.372 174.218 174.600 -0.016 0.000 1.123 265 S CA -0.068 58.048 58.200 -0.139 0.000 1.011 265 S CB 1.611 64.627 63.200 -0.306 0.000 1.244 265 S HN 0.755 nan 8.310 nan 0.000 0.503 266 T N -1.808 112.712 114.554 -0.056 0.000 2.647 266 T HA 0.610 4.961 4.350 0.001 0.000 0.295 266 T C 0.429 175.085 174.700 -0.074 0.000 1.126 266 T CA 0.669 62.735 62.100 -0.057 0.000 1.040 266 T CB 0.442 69.267 68.868 -0.070 0.000 1.472 266 T HN 1.735 nan 8.240 nan 0.000 0.500 267 G N 0.752 109.476 108.800 -0.127 0.000 2.582 267 G HA2 -0.297 3.664 3.960 0.001 0.000 0.288 267 G HA3 -0.297 3.664 3.960 0.001 0.000 0.288 267 G C 0.222 174.978 174.900 -0.240 0.000 1.247 267 G CA 1.093 46.063 45.100 -0.217 0.000 0.972 267 G HN 0.798 nan 8.290 nan 0.000 0.557 268 Y N 1.584 121.897 120.300 0.021 0.000 2.529 268 Y HA 0.257 4.807 4.550 0.001 0.000 0.290 268 Y C 3.023 178.943 175.900 0.034 0.000 1.177 268 Y CA 1.257 59.374 58.100 0.030 0.000 1.305 268 Y CB 0.280 38.764 38.460 0.042 0.000 1.047 268 Y HN 0.295 nan 8.280 nan 0.000 0.522 269 S N -0.509 115.271 115.700 0.134 0.000 2.501 269 S HA -0.023 4.447 4.470 0.001 0.000 0.220 269 S C 1.992 176.668 174.600 0.128 0.000 0.997 269 S CA 0.278 58.549 58.200 0.120 0.000 0.919 269 S CB -0.151 63.083 63.200 0.058 0.000 0.778 269 S HN 0.389 nan 8.310 nan 0.000 0.523 270 I N 2.025 122.646 120.570 0.086 0.000 2.068 270 I HA -0.317 3.853 4.170 0.001 0.000 0.238 270 I C 2.487 178.651 176.117 0.079 0.000 1.046 270 I CA 1.589 62.951 61.300 0.103 0.000 1.306 270 I CB -0.430 37.599 38.000 0.049 0.000 1.023 270 I HN 0.218 nan 8.210 nan 0.000 0.399 271 E N 0.545 120.745 120.200 0.000 0.000 2.031 271 E HA -0.171 4.180 4.350 0.001 0.000 0.193 271 E C -0.548 176.029 176.600 -0.039 0.000 0.994 271 E CA 1.573 57.913 56.400 -0.099 0.000 0.800 271 E CB -1.683 27.946 29.700 -0.117 0.000 0.752 271 E HN 0.496 nan 8.360 nan 0.000 0.447 272 P HA -0.187 nan 4.420 nan 0.000 0.218 272 P C 1.197 178.523 177.300 0.044 0.000 1.149 272 P CA 1.188 64.310 63.100 0.037 0.000 0.817 272 P CB -0.059 31.689 31.700 0.080 0.000 0.785 273 Y N 1.975 122.271 120.300 -0.007 0.000 2.274 273 Y HA -0.162 4.388 4.550 0.000 0.000 0.290 273 Y C 2.241 178.128 175.900 -0.022 0.000 1.145 273 Y CA 1.558 59.656 58.100 -0.004 0.000 1.203 273 Y CB -0.699 37.756 38.460 -0.008 0.000 0.984 273 Y HN -0.029 nan 8.280 nan 0.000 0.533 274 E N -0.259 119.859 120.200 -0.137 0.000 2.085 274 E HA -0.229 4.121 4.350 0.001 0.000 0.194 274 E C 2.063 178.543 176.600 -0.201 0.000 0.994 274 E CA 1.514 57.791 56.400 -0.204 0.000 0.801 274 E CB -0.165 29.466 29.700 -0.116 0.000 0.743 274 E HN 0.400 nan 8.360 nan 0.000 0.453 275 I N 0.762 121.235 120.570 -0.162 0.000 2.142 275 I HA -0.202 3.968 4.170 0.001 0.000 0.240 275 I C 2.467 178.470 176.117 -0.191 0.000 1.078 275 I CA 1.007 62.217 61.300 -0.150 0.000 1.343 275 I CB -1.119 36.813 38.000 -0.115 0.000 1.046 275 I HN 0.020 nan 8.210 nan 0.000 0.405 276 V N 0.476 120.266 119.914 -0.207 0.000 2.332 276 V HA -0.322 3.799 4.120 0.001 0.000 0.248 276 V C 2.453 178.382 176.094 -0.276 0.000 1.055 276 V CA 1.995 64.171 62.300 -0.207 0.000 1.038 276 V CB -0.939 30.807 31.823 -0.128 0.000 0.651 276 V HN 0.383 nan 8.190 nan 0.000 0.450 277 Y N 0.316 120.276 120.300 -0.566 0.000 2.200 277 Y HA -0.155 4.395 4.550 0.000 0.000 0.290 277 Y C 2.237 177.980 175.900 -0.261 0.000 1.137 277 Y CA 1.565 59.376 58.100 -0.483 0.000 1.163 277 Y CB -0.193 37.847 38.460 -0.701 0.000 0.988 277 Y HN 0.174 nan 8.280 nan 0.000 0.518 278 I N -0.156 120.277 120.570 -0.229 0.000 2.264 278 I HA -0.343 3.827 4.170 0.001 0.000 0.248 278 I C 2.247 178.253 176.117 -0.184 0.000 1.111 278 I CA 1.293 62.499 61.300 -0.155 0.000 1.382 278 I CB -0.357 37.572 38.000 -0.118 0.000 1.060 278 I HN 0.292 nan 8.210 nan 0.000 0.418 279 L N 0.435 121.517 121.223 -0.235 0.000 2.056 279 L HA -0.189 4.151 4.340 0.001 0.000 0.207 279 L C 2.647 179.351 176.870 -0.276 0.000 1.078 279 L CA 1.535 56.232 54.840 -0.237 0.000 0.749 279 L CB -0.632 41.269 42.059 -0.263 0.000 0.901 279 L HN 0.377 nan 8.230 nan 0.000 0.433 280 E N -0.108 119.895 120.200 -0.328 0.000 2.285 280 E HA -0.230 4.121 4.350 0.001 0.000 0.194 280 E C 2.097 178.430 176.600 -0.444 0.000 0.997 280 E CA 0.563 56.766 56.400 -0.329 0.000 0.845 280 E CB -0.060 29.492 29.700 -0.246 0.000 0.782 280 E HN 0.230 nan 8.360 nan 0.000 0.491 281 R N 0.131 120.211 120.500 -0.700 0.000 2.156 281 R HA 0.114 4.455 4.340 0.001 0.000 0.207 281 R C 0.724 176.376 176.300 -1.079 0.000 1.040 281 R CA 0.930 56.449 56.100 -0.969 0.000 1.013 281 R CB 0.047 29.430 30.300 -1.527 0.000 0.931 281 R HN 0.220 nan 8.270 nan 0.000 0.465 282 F N -2.046 117.642 119.950 -0.436 0.000 2.746 282 F HA 0.413 4.940 4.527 0.000 0.000 0.320 282 F C 1.751 177.344 175.800 -0.345 0.000 1.097 282 F CA 0.023 57.744 58.000 -0.465 0.000 1.195 282 F CB 0.419 38.998 39.000 -0.700 0.000 1.056 282 F HN 0.072 nan 8.300 nan 0.000 0.562 283 G N 1.291 109.997 108.800 -0.157 0.000 2.564 283 G HA2 -0.064 3.897 3.960 0.001 0.000 0.216 283 G HA3 -0.064 3.897 3.960 0.001 0.000 0.216 283 G C 0.380 175.224 174.900 -0.093 0.000 1.124 283 G CA 0.510 45.549 45.100 -0.102 0.000 0.764 283 G HN 0.420 nan 8.290 nan 0.000 0.550 284 K N -1.655 118.651 120.400 -0.158 0.000 2.589 284 K HA 0.203 4.524 4.320 0.001 0.000 0.265 284 K C -1.581 174.908 176.600 -0.184 0.000 0.935 284 K CA -1.372 54.832 56.287 -0.138 0.000 0.850 284 K CB 0.375 32.865 32.500 -0.017 0.000 1.372 284 K HN -0.026 nan 8.250 nan 0.000 0.420 285 W N 3.186 124.513 121.300 0.045 0.000 2.347 285 W HA 0.127 4.788 4.660 0.000 0.000 0.333 285 W C 0.265 176.652 176.519 -0.221 0.000 1.383 285 W CA 0.902 58.150 57.345 -0.161 0.000 1.283 285 W CB 0.062 29.433 29.460 -0.147 0.000 1.253 285 W HN 0.742 nan 8.180 nan 0.000 0.563 286 E N 1.523 121.558 120.200 -0.275 0.000 2.470 286 E HA 0.054 4.404 4.350 0.001 0.000 0.287 286 E C -0.246 176.228 176.600 -0.210 0.000 1.126 286 E CA -1.165 55.136 56.400 -0.165 0.000 0.902 286 E CB 0.173 29.825 29.700 -0.081 0.000 1.196 286 E HN 0.221 nan 8.360 nan 0.000 0.430 287 N N 1.150 119.773 118.700 -0.128 0.000 2.702 287 N HA -0.183 4.557 4.740 0.001 0.000 0.255 287 N C 0.630 176.084 175.510 -0.094 0.000 0.983 287 N CA 1.062 54.061 53.050 -0.085 0.000 0.768 287 N CB -0.859 37.603 38.487 -0.041 0.000 0.918 287 N HN 0.471 nan 8.380 nan 0.000 0.540 288 V N -0.443 119.313 119.914 -0.264 0.000 2.594 288 V HA -0.220 3.900 4.120 0.001 0.000 0.253 288 V C 2.183 178.294 176.094 0.027 0.000 1.069 288 V CA 2.151 64.225 62.300 -0.378 0.000 1.082 288 V CB -0.316 31.259 31.823 -0.414 0.000 0.680 288 V HN 0.476 nan 8.190 nan 0.000 0.469 289 E N 0.719 120.912 120.200 -0.012 0.000 2.106 289 E HA -0.232 4.118 4.350 0.001 0.000 0.192 289 E C 2.213 178.801 176.600 -0.021 0.000 0.984 289 E CA 1.464 57.868 56.400 0.007 0.000 0.806 289 E CB -0.261 29.427 29.700 -0.020 0.000 0.750 289 E HN 0.658 nan 8.360 nan 0.000 0.458 290 E N -1.410 118.737 120.200 -0.088 0.000 2.160 290 E HA -0.158 4.193 4.350 0.001 0.000 0.195 290 E C -0.197 176.067 176.600 -0.560 0.000 0.991 290 E CA 0.803 57.000 56.400 -0.339 0.000 0.810 290 E CB 0.056 29.519 29.700 -0.395 0.000 0.742 290 E HN 0.261 nan 8.360 nan 0.000 0.466 291 F N 0.078 120.169 119.950 0.235 0.000 2.576 291 F HA 0.211 4.738 4.527 0.001 0.000 0.365 291 F C 0.890 176.887 175.800 0.328 0.000 1.506 291 F CA -0.661 57.488 58.000 0.248 0.000 1.113 291 F CB 0.614 39.789 39.000 0.292 0.000 1.293 291 F HN -0.103 nan 8.300 nan 0.000 0.540 292 K N -1.015 119.593 120.400 0.347 0.000 2.103 292 K HA -0.225 4.096 4.320 0.001 0.000 0.207 292 K C 1.376 178.151 176.600 0.292 0.000 1.048 292 K CA 2.276 58.757 56.287 0.322 0.000 0.930 292 K CB -0.081 32.530 32.500 0.185 0.000 0.716 292 K HN 0.242 nan 8.250 nan 0.000 0.444 293 D N 1.039 121.578 120.400 0.231 0.000 2.149 293 D HA -0.102 4.538 4.640 0.001 0.000 0.201 293 D C 1.891 178.260 176.300 0.115 0.000 0.972 293 D CA 0.754 54.880 54.000 0.210 0.000 0.835 293 D CB 0.167 41.120 40.800 0.254 0.000 0.966 293 D HN 0.081 nan 8.370 nan 0.000 0.476 294 V N -0.002 119.828 119.914 -0.139 0.000 2.295 294 V HA -0.222 3.898 4.120 0.001 0.000 0.246 294 V C 2.136 178.027 176.094 -0.338 0.000 1.049 294 V CA 1.486 63.395 62.300 -0.651 0.000 1.024 294 V CB -0.697 30.576 31.823 -0.916 0.000 0.648 294 V HN 0.195 nan 8.190 nan 0.000 0.447 295 F N 0.574 120.523 119.950 -0.001 0.000 2.269 295 F HA -0.141 4.386 4.527 0.000 0.000 0.301 295 F C 2.165 178.091 175.800 0.210 0.000 1.082 295 F CA 1.852 59.881 58.000 0.049 0.000 1.360 295 F CB -0.461 38.634 39.000 0.158 0.000 1.041 295 F HN 0.265 nan 8.300 nan 0.000 0.512 296 D N -0.443 120.162 120.400 0.342 0.000 2.123 296 D HA -0.141 4.499 4.640 0.001 0.000 0.200 296 D C 1.925 178.357 176.300 0.219 0.000 0.976 296 D CA 1.358 55.528 54.000 0.283 0.000 0.831 296 D CB -0.001 40.933 40.800 0.223 0.000 0.974 296 D HN 0.301 nan 8.370 nan 0.000 0.469 297 Q N -0.585 119.325 119.800 0.183 0.000 2.376 297 Q HA 0.280 4.620 4.340 0.001 0.000 0.206 297 Q C 0.857 176.933 176.000 0.125 0.000 0.921 297 Q CA 0.426 56.334 55.803 0.175 0.000 0.911 297 Q CB 0.863 29.750 28.738 0.248 0.000 1.032 297 Q HN 0.298 nan 8.270 nan 0.000 0.510 298 G N 1.447 110.268 108.800 0.033 0.000 2.758 298 G HA2 -0.230 3.730 3.960 0.001 0.000 0.686 298 G HA3 -0.230 3.730 3.960 0.001 0.000 0.686 298 G C -0.775 174.064 174.900 -0.102 0.000 1.389 298 G CA -0.800 44.259 45.100 -0.068 0.000 0.845 298 G HN 0.184 nan 8.290 nan 0.000 0.572 299 I N 1.144 121.591 120.570 -0.205 0.000 2.354 299 I HA 0.364 4.534 4.170 0.001 0.000 0.292 299 I C 0.424 176.497 176.117 -0.074 0.000 0.989 299 I CA -0.438 60.759 61.300 -0.171 0.000 1.188 299 I CB 1.601 39.376 38.000 -0.375 0.000 1.342 299 I HN 0.495 nan 8.210 nan 0.000 0.457 300 E N 6.876 127.095 120.200 0.032 0.000 2.179 300 E HA 0.578 4.928 4.350 0.001 0.000 0.275 300 E C -0.977 175.661 176.600 0.065 0.000 0.945 300 E CA -0.676 55.748 56.400 0.039 0.000 0.792 300 E CB 2.711 32.521 29.700 0.183 0.000 1.125 300 E HN 0.443 nan 8.360 nan 0.000 0.397 301 I N 3.640 124.193 120.570 -0.028 0.000 2.411 301 I HA 0.297 4.468 4.170 0.001 0.000 0.284 301 I C -0.804 175.283 176.117 -0.050 0.000 1.012 301 I CA -0.577 60.732 61.300 0.014 0.000 1.119 301 I CB 0.713 38.702 38.000 -0.018 0.000 1.261 301 I HN 0.350 nan 8.210 nan 0.000 0.448 302 F N 4.205 124.182 119.950 0.044 0.000 2.397 302 F HA 0.422 4.949 4.527 0.000 0.000 0.331 302 F C 0.422 176.205 175.800 -0.029 0.000 1.090 302 F CA -0.268 57.724 58.000 -0.012 0.000 1.065 302 F CB 1.321 40.246 39.000 -0.124 0.000 1.184 302 F HN 0.345 nan 8.300 nan 0.000 0.499 303 Q N 4.230 124.109 119.800 0.131 0.000 2.394 303 Q HA 0.462 4.803 4.340 0.001 0.000 0.261 303 Q C -1.125 174.909 176.000 0.056 0.000 1.023 303 Q CA -0.303 55.528 55.803 0.048 0.000 0.720 303 Q CB 2.198 30.924 28.738 -0.019 0.000 1.241 303 Q HN 0.553 nan 8.270 nan 0.000 0.483 304 I N 1.645 122.242 120.570 0.045 0.000 2.336 304 I HA 0.188 4.358 4.170 0.001 0.000 0.292 304 I C 0.264 176.398 176.117 0.028 0.000 0.991 304 I CA -0.467 60.857 61.300 0.039 0.000 1.227 304 I CB 1.391 39.405 38.000 0.023 0.000 1.366 304 I HN 0.508 nan 8.210 nan 0.000 0.466 305 E N 5.889 126.126 120.200 0.062 0.000 2.130 305 E HA 0.177 4.527 4.350 0.001 0.000 0.284 305 E C -0.111 176.540 176.600 0.084 0.000 1.018 305 E CA -0.592 55.856 56.400 0.080 0.000 0.817 305 E CB 0.866 30.647 29.700 0.135 0.000 1.078 305 E HN 0.688 nan 8.360 nan 0.000 0.396 306 T N 1.465 116.084 114.554 0.109 0.000 2.802 306 T HA 0.001 4.351 4.350 0.001 0.000 0.305 306 T C 0.949 175.754 174.700 0.176 0.000 1.053 306 T CA -0.631 61.581 62.100 0.187 0.000 1.058 306 T CB 0.819 69.911 68.868 0.373 0.000 0.988 306 T HN 0.472 nan 8.240 nan 0.000 0.539 307 L N 0.510 121.822 121.223 0.148 0.000 2.307 307 L HA 0.317 4.658 4.340 0.001 0.000 0.211 307 L C 0.831 177.772 176.870 0.119 0.000 1.099 307 L CA 0.855 55.761 54.840 0.110 0.000 0.816 307 L CB -0.464 41.639 42.059 0.073 0.000 0.952 307 L HN 0.607 nan 8.230 nan 0.000 0.455 308 N N 0.834 119.625 118.700 0.152 0.000 2.509 308 N HA 0.294 5.034 4.740 0.001 0.000 0.287 308 N C -2.366 173.259 175.510 0.192 0.000 1.121 308 N CA -1.202 51.926 53.050 0.130 0.000 0.977 308 N CB 0.778 39.315 38.487 0.083 0.000 1.167 308 N HN 0.061 nan 8.380 nan 0.000 0.476 309 P HA 0.080 nan 4.420 nan 0.000 0.279 309 P C -0.787 176.519 177.300 0.008 0.000 1.282 309 P CA -0.045 63.105 63.100 0.084 0.000 0.788 309 P CB 0.701 32.402 31.700 0.002 0.000 1.139 310 H N -0.230 118.628 119.070 -0.353 0.000 2.661 310 H HA 0.440 4.996 4.556 0.000 0.000 0.290 310 H C -1.688 173.507 175.328 -0.222 0.000 1.082 310 H CA -0.510 55.120 56.048 -0.698 0.000 1.234 310 H CB -0.758 27.962 29.762 -1.737 0.000 1.387 310 H HN 0.090 nan 8.280 nan 0.000 0.476 311 F N 5.361 124.983 119.950 -0.545 0.000 2.610 311 F HA 0.312 4.840 4.527 0.001 0.000 0.355 311 F C -1.074 174.446 175.800 -0.467 0.000 1.140 311 F CA -0.624 57.166 58.000 -0.351 0.000 1.037 311 F CB 0.200 39.123 39.000 -0.127 0.000 1.287 311 F HN 0.682 nan 8.300 nan 0.000 0.457 312 H N 1.105 119.941 119.070 -0.390 0.000 2.771 312 H HA 0.408 4.964 4.556 0.000 0.000 0.344 312 H C -0.381 174.629 175.328 -0.530 0.000 1.260 312 H CA -0.785 54.953 56.048 -0.517 0.000 1.276 312 H CB 1.158 30.660 29.762 -0.433 0.000 1.881 312 H HN 0.568 nan 8.280 nan 0.000 0.615 317 K N -1.030 119.446 120.400 0.126 0.000 2.601 317 K HA 0.197 4.518 4.320 0.001 0.000 0.214 317 K C 1.386 177.995 176.600 0.014 0.000 1.628 317 K CA 0.194 56.516 56.287 0.058 0.000 1.036 317 K CB 1.510 34.033 32.500 0.039 0.000 1.352 317 K HN 0.294 nan 8.250 nan 0.000 0.607 318 E N 1.155 121.341 120.200 -0.024 0.000 2.051 318 E HA -0.092 4.259 4.350 0.001 0.000 0.189 318 E C 1.372 177.911 176.600 -0.102 0.000 0.979 318 E CA 1.639 57.978 56.400 -0.101 0.000 0.803 318 E CB 0.082 29.667 29.700 -0.192 0.000 0.761 318 E HN 0.325 nan 8.360 nan 0.000 0.451 319 H N -0.686 118.394 119.070 0.018 0.000 2.319 319 H HA -0.147 4.410 4.556 0.000 0.000 0.297 319 H C 2.213 177.435 175.328 -0.177 0.000 1.097 319 H CA 1.765 57.824 56.048 0.018 0.000 1.285 319 H CB -0.437 29.390 29.762 0.108 0.000 1.368 319 H HN 0.163 nan 8.280 nan 0.000 0.495 320 V N 0.837 120.747 119.914 -0.006 0.000 2.469 320 V HA -0.188 3.932 4.120 0.001 0.000 0.251 320 V C 1.199 177.199 176.094 -0.158 0.000 1.064 320 V CA 1.787 64.021 62.300 -0.111 0.000 1.066 320 V CB -0.119 31.683 31.823 -0.036 0.000 0.667 320 V HN 0.306 nan 8.190 nan 0.000 0.461 321 K N 0.764 121.097 120.400 -0.112 0.000 2.440 321 K HA 0.320 4.640 4.320 0.001 0.000 0.206 321 K C 0.490 177.038 176.600 -0.086 0.000 1.025 321 K CA -0.024 56.200 56.287 -0.105 0.000 1.135 321 K CB 0.593 33.046 32.500 -0.078 0.000 0.856 321 K HN 0.745 nan 8.250 nan 0.000 0.502 325 L N 0.646 121.849 121.223 -0.033 0.000 2.042 325 L HA -0.069 4.271 4.340 0.001 0.000 0.210 325 L C 2.055 178.934 176.870 0.015 0.000 1.076 325 L CA 2.461 57.293 54.840 -0.014 0.000 0.749 325 L CB -0.516 41.538 42.059 -0.009 0.000 0.893 325 L HN 0.375 nan 8.230 nan 0.000 0.432 326 L N -1.703 119.551 121.223 0.051 0.000 2.209 326 L HA -0.067 4.274 4.340 0.001 0.000 0.207 326 L C 2.392 179.323 176.870 0.101 0.000 1.094 326 L CA 0.811 55.706 54.840 0.092 0.000 0.790 326 L CB -0.420 41.730 42.059 0.152 0.000 0.932 326 L HN 0.205 nan 8.230 nan 0.000 0.447 327 S N 0.470 116.224 115.700 0.090 0.000 2.356 327 S HA -0.149 4.321 4.470 0.001 0.000 0.223 327 S C 1.934 176.587 174.600 0.089 0.000 1.032 327 S CA 1.221 59.479 58.200 0.097 0.000 1.005 327 S CB -0.336 62.911 63.200 0.080 0.000 0.867 327 S HN 0.308 nan 8.310 nan 0.000 0.449 328 L N 1.033 122.286 121.223 0.051 0.000 2.201 328 L HA -0.063 4.277 4.340 0.001 0.000 0.212 328 L C 2.741 179.637 176.870 0.042 0.000 1.105 328 L CA 0.996 55.840 54.840 0.008 0.000 0.775 328 L CB -0.764 41.247 42.059 -0.079 0.000 0.913 328 L HN 0.343 nan 8.230 nan 0.000 0.440 329 A N -0.440 122.423 122.820 0.071 0.000 1.969 329 A HA -0.155 4.165 4.320 0.001 0.000 0.218 329 A C 2.343 180.082 177.584 0.259 0.000 1.169 329 A CA 1.944 54.069 52.037 0.146 0.000 0.635 329 A CB -0.686 18.394 19.000 0.133 0.000 0.810 329 A HN 0.307 nan 8.150 nan 0.000 0.445 330 T N 0.491 115.167 114.554 0.202 0.000 2.720 330 T HA -0.136 4.215 4.350 0.001 0.000 0.268 330 T C 1.739 176.575 174.700 0.227 0.000 1.037 330 T CA 1.770 64.017 62.100 0.246 0.000 1.144 330 T CB -0.421 68.592 68.868 0.242 0.000 0.864 330 T HN 0.480 nan 8.240 nan 0.000 0.444 331 I N -0.613 120.052 120.570 0.158 0.000 2.235 331 I HA -0.077 4.093 4.170 0.001 0.000 0.241 331 I C 2.187 178.352 176.117 0.080 0.000 1.085 331 I CA 1.155 62.517 61.300 0.102 0.000 1.378 331 I CB -0.517 37.534 38.000 0.085 0.000 1.076 331 I HN 0.188 nan 8.210 nan 0.000 0.415 332 Y N 1.688 121.950 120.300 -0.063 0.000 2.181 332 Y HA -0.339 4.211 4.550 0.000 0.000 0.284 332 Y C 2.207 177.967 175.900 -0.234 0.000 1.179 332 Y CA 2.007 60.002 58.100 -0.174 0.000 1.179 332 Y CB -0.427 37.877 38.460 -0.259 0.000 0.973 332 Y HN 0.237 nan 8.280 nan 0.000 0.519 333 H N -0.962 118.215 119.070 0.177 0.000 2.533 333 H HA 0.176 4.732 4.556 0.001 0.000 0.271 333 H C 0.721 176.074 175.328 0.041 0.000 1.000 333 H CA 0.356 56.463 56.048 0.098 0.000 1.149 333 H CB 0.107 29.974 29.762 0.175 0.000 1.375 333 H HN 0.063 nan 8.280 nan 0.000 0.582 334 S N 1.312 117.063 115.700 0.086 0.000 2.549 334 S HA -0.014 4.456 4.470 0.001 0.000 0.279 334 S C 1.300 175.905 174.600 0.008 0.000 1.321 334 S CA -0.779 57.456 58.200 0.059 0.000 1.054 334 S CB 0.586 63.803 63.200 0.027 0.000 0.899 334 S HN 0.532 nan 8.310 nan 0.000 0.497 335 K N 4.209 124.616 120.400 0.012 0.000 2.574 335 K HA 0.035 4.355 4.320 0.001 0.000 0.193 335 K C 1.185 177.779 176.600 -0.010 0.000 1.035 335 K CA 0.700 56.984 56.287 -0.005 0.000 0.982 335 K CB -0.274 32.221 32.500 -0.007 0.000 0.795 335 K HN 0.573 nan 8.250 nan 0.000 0.491 336 L N 0.939 122.156 121.223 -0.010 0.000 2.554 336 L HA 0.169 4.510 4.340 0.001 0.000 0.225 336 L C 1.060 178.012 176.870 0.137 0.000 1.104 336 L CA -0.429 54.437 54.840 0.044 0.000 0.866 336 L CB 0.119 42.149 42.059 -0.049 0.000 1.047 336 L HN 0.153 nan 8.230 nan 0.000 0.468 337 A N 0.280 123.109 122.820 0.015 0.000 2.406 337 A HA 0.402 4.722 4.320 0.001 0.000 0.243 337 A C 0.412 177.961 177.584 -0.058 0.000 1.082 337 A CA 0.240 52.251 52.037 -0.043 0.000 0.786 337 A CB 0.099 19.008 19.000 -0.153 0.000 1.029 337 A HN 0.292 nan 8.150 nan 0.000 0.495 338 T N -1.687 112.814 114.554 -0.090 0.000 2.924 338 T HA 0.465 4.815 4.350 0.001 0.000 0.291 338 T C 0.047 174.686 174.700 -0.101 0.000 1.045 338 T CA -0.504 61.538 62.100 -0.098 0.000 1.015 338 T CB 1.418 70.213 68.868 -0.123 0.000 1.103 338 T HN 0.427 nan 8.240 nan 0.000 0.496 339 D N 0.740 121.090 120.400 -0.085 0.000 2.190 339 D HA -0.139 4.502 4.640 0.001 0.000 0.200 339 D C 1.803 178.077 176.300 -0.044 0.000 0.992 339 D CA 1.336 55.294 54.000 -0.071 0.000 0.854 339 D CB -0.226 40.545 40.800 -0.047 0.000 0.936 339 D HN 0.685 nan 8.370 nan 0.000 0.462 340 N N 0.271 118.948 118.700 -0.038 0.000 2.106 340 N HA -0.128 4.612 4.740 0.001 0.000 0.188 340 N C 1.690 177.211 175.510 0.019 0.000 1.029 340 N CA 0.607 53.651 53.050 -0.010 0.000 0.848 340 N CB -0.386 38.089 38.487 -0.020 0.000 1.007 340 N HN 0.100 nan 8.380 nan 0.000 0.423 341 L N 0.592 121.819 121.223 0.008 0.000 2.131 341 L HA 0.030 4.370 4.340 0.001 0.000 0.210 341 L C 2.339 179.242 176.870 0.054 0.000 1.092 341 L CA 1.467 56.346 54.840 0.065 0.000 0.759 341 L CB -0.669 41.410 42.059 0.034 0.000 0.903 341 L HN 0.101 nan 8.230 nan 0.000 0.435 342 R N -0.064 120.422 120.500 -0.024 0.000 2.073 342 R HA -0.121 4.219 4.340 0.001 0.000 0.234 342 R C 2.223 178.588 176.300 0.109 0.000 1.134 342 R CA 1.805 57.885 56.100 -0.033 0.000 0.952 342 R CB -0.168 30.024 30.300 -0.179 0.000 0.850 342 R HN 0.352 nan 8.270 nan 0.000 0.433 343 K N -0.643 119.798 120.400 0.068 0.000 2.296 343 K HA -0.046 4.274 4.320 0.001 0.000 0.200 343 K C 2.091 178.733 176.600 0.071 0.000 1.048 343 K CA 0.767 57.097 56.287 0.071 0.000 0.966 343 K CB -0.006 32.521 32.500 0.044 0.000 0.754 343 K HN 0.103 nan 8.250 nan 0.000 0.466 344 R N 1.157 121.716 120.500 0.099 0.000 2.115 344 R HA -0.017 4.324 4.340 0.001 0.000 0.226 344 R C 1.995 178.367 176.300 0.120 0.000 1.100 344 R CA 0.933 57.130 56.100 0.162 0.000 0.980 344 R CB -0.001 30.464 30.300 0.274 0.000 0.875 344 R HN 0.131 nan 8.270 nan 0.000 0.445 345 I N 0.295 120.853 120.570 -0.019 0.000 2.277 345 I HA -0.230 3.940 4.170 0.001 0.000 0.243 345 I C 1.806 177.854 176.117 -0.114 0.000 1.094 345 I CA 0.434 61.581 61.300 -0.255 0.000 1.393 345 I CB -0.061 37.787 38.000 -0.253 0.000 1.078 345 I HN 0.160 nan 8.210 nan 0.000 0.417 346 L N 1.062 122.267 121.223 -0.030 0.000 2.012 346 L HA -0.266 4.074 4.340 0.001 0.000 0.210 346 L C 2.449 179.295 176.870 -0.040 0.000 1.073 346 L CA 1.850 56.651 54.840 -0.064 0.000 0.748 346 L CB -0.935 41.120 42.059 -0.006 0.000 0.891 346 L HN 0.177 nan 8.230 nan 0.000 0.431 347 K N -0.801 119.594 120.400 -0.009 0.000 1.985 347 K HA -0.220 4.101 4.320 0.001 0.000 0.210 347 K C 2.006 178.590 176.600 -0.027 0.000 1.047 347 K CA 1.767 58.049 56.287 -0.008 0.000 0.932 347 K CB -0.297 32.214 32.500 0.017 0.000 0.716 347 K HN 0.212 nan 8.250 nan 0.000 0.439 348 D N 0.770 121.175 120.400 0.008 0.000 2.116 348 D HA -0.183 4.457 4.640 0.001 0.000 0.193 348 D C 2.007 178.319 176.300 0.020 0.000 0.998 348 D CA 0.921 54.927 54.000 0.010 0.000 0.836 348 D CB -0.088 40.830 40.800 0.197 0.000 0.951 348 D HN 0.169 nan 8.370 nan 0.000 0.449 349 L N 0.945 122.200 121.223 0.052 0.000 2.127 349 L HA -0.113 4.227 4.340 0.001 0.000 0.211 349 L C 2.368 179.267 176.870 0.048 0.000 1.089 349 L CA 1.567 56.453 54.840 0.076 0.000 0.757 349 L CB -0.257 41.783 42.059 -0.031 0.000 0.899 349 L HN -0.081 nan 8.230 nan 0.000 0.434 350 R N -0.971 119.522 120.500 -0.012 0.000 2.066 350 R HA -0.055 4.285 4.340 0.001 0.000 0.224 350 R C 1.769 178.045 176.300 -0.040 0.000 1.122 350 R CA 1.040 57.127 56.100 -0.020 0.000 0.974 350 R CB -0.301 29.981 30.300 -0.031 0.000 0.871 350 R HN 0.301 nan 8.270 nan 0.000 0.435 351 D N -0.083 120.252 120.400 -0.107 0.000 2.315 351 D HA -0.157 4.483 4.640 0.001 0.000 0.211 351 D C 1.129 177.315 176.300 -0.189 0.000 0.977 351 D CA 1.431 55.328 54.000 -0.173 0.000 0.894 351 D CB -0.081 40.565 40.800 -0.257 0.000 0.910 351 D HN 0.487 nan 8.370 nan 0.000 0.490 352 H N -1.506 117.564 119.070 -0.001 0.000 2.592 352 H HA 0.281 4.837 4.556 0.000 0.000 0.265 352 H C 1.331 176.655 175.328 -0.007 0.000 0.955 352 H CA 0.383 56.431 56.048 -0.001 0.000 1.175 352 H CB 0.783 30.545 29.762 0.000 0.000 1.433 352 H HN 0.128 nan 8.280 nan 0.000 0.537 353 G N 0.908 109.760 108.800 0.087 0.000 2.171 353 G HA2 -0.241 3.719 3.960 0.001 0.000 0.238 353 G HA3 -0.241 3.719 3.960 0.001 0.000 0.238 353 G C 0.506 175.426 174.900 0.034 0.000 1.039 353 G CA 0.527 45.654 45.100 0.045 0.000 0.759 353 G HN 0.448 nan 8.290 nan 0.000 0.501 354 I N -1.384 119.208 120.570 0.036 0.000 4.288 354 I HA 0.391 4.562 4.170 0.001 0.000 0.331 354 I C 0.441 176.555 176.117 -0.006 0.000 1.322 354 I CA -0.092 61.216 61.300 0.012 0.000 1.149 354 I CB 0.749 38.755 38.000 0.011 0.000 1.112 354 I HN 0.197 nan 8.210 nan 0.000 0.403 355 L N 0.972 122.189 121.223 -0.009 0.000 2.385 355 L HA 0.739 5.079 4.340 0.001 0.000 0.273 355 L C 0.517 177.372 176.870 -0.026 0.000 0.990 355 L CA -0.452 54.369 54.840 -0.031 0.000 0.821 355 L CB 1.378 43.404 42.059 -0.055 0.000 1.279 355 L HN 0.024 nan 8.230 nan 0.000 0.412 356 G N 2.139 110.923 108.800 -0.027 0.000 2.732 356 G HA2 0.044 4.004 3.960 0.001 0.000 0.244 356 G HA3 0.044 4.004 3.960 0.001 0.000 0.244 356 G C 0.335 175.221 174.900 -0.023 0.000 1.226 356 G CA 0.105 45.193 45.100 -0.021 0.000 0.860 356 G HN 0.830 nan 8.290 nan 0.000 0.583 357 E N -0.741 119.449 120.200 -0.017 0.000 2.427 357 E HA -0.054 4.296 4.350 0.001 0.000 0.196 357 E C 1.608 178.199 176.600 -0.015 0.000 1.028 357 E CA 0.934 57.325 56.400 -0.016 0.000 0.864 357 E CB 0.128 29.821 29.700 -0.011 0.000 0.813 357 E HN 0.478 nan 8.360 nan 0.000 0.514 358 N N -0.561 118.130 118.700 -0.015 0.000 2.113 358 N HA 0.062 4.802 4.740 0.001 0.000 0.223 358 N C -0.943 174.559 175.510 -0.013 0.000 1.310 358 N CA -0.028 53.015 53.050 -0.010 0.000 0.896 358 N CB 0.649 39.133 38.487 -0.005 0.000 1.097 358 N HN -0.004 nan 8.380 nan 0.000 0.507 359 E N 0.864 121.050 120.200 -0.024 0.000 2.301 359 E HA 0.126 4.476 4.350 0.001 0.000 0.275 359 E C -0.361 176.202 176.600 -0.062 0.000 1.030 359 E CA -0.461 55.922 56.400 -0.030 0.000 0.852 359 E CB 1.263 30.945 29.700 -0.029 0.000 1.060 359 E HN 0.329 nan 8.360 nan 0.000 0.401 360 E N 3.044 123.207 120.200 -0.062 0.000 2.242 360 E HA 0.343 4.693 4.350 0.001 0.000 0.275 360 E C -2.406 174.103 176.600 -0.150 0.000 1.002 360 E CA -2.316 53.989 56.400 -0.160 0.000 0.841 360 E CB 0.698 30.357 29.700 -0.070 0.000 1.109 360 E HN 0.073 nan 8.360 nan 0.000 0.394 361 P HA 0.046 nan 4.420 nan 0.000 0.265 361 P C -2.413 174.921 177.300 0.056 0.000 1.187 361 P CA -0.515 62.499 63.100 -0.143 0.000 0.766 361 P CB -0.183 31.352 31.700 -0.275 0.000 0.820 362 P HA 0.001 nan 4.420 nan 0.000 0.269 362 P C -0.189 177.101 177.300 -0.017 0.000 1.211 362 P CA 0.240 63.341 63.100 0.003 0.000 0.781 362 P CB 0.464 32.158 31.700 -0.010 0.000 0.877 363 K N 2.668 122.953 120.400 -0.192 0.000 2.098 363 K HA 0.431 4.752 4.320 0.001 0.000 0.261 363 K C -2.266 174.231 176.600 -0.170 0.000 0.987 363 K CA -1.748 54.296 56.287 -0.405 0.000 0.916 363 K CB -0.033 32.146 32.500 -0.536 0.000 1.039 363 K HN 0.274 nan 8.250 nan 0.000 0.455 364 P HA 0.122 nan 4.420 nan 0.000 0.278 364 P C -1.344 175.849 177.300 -0.178 0.000 1.258 364 P CA -0.712 62.309 63.100 -0.133 0.000 0.811 364 P CB 0.539 32.150 31.700 -0.149 0.000 1.063 365 L N 2.254 123.377 121.223 -0.167 0.000 2.349 365 L HA 0.441 4.782 4.340 0.001 0.000 0.275 365 L C -0.649 176.087 176.870 -0.223 0.000 1.115 365 L CA 0.245 54.991 54.840 -0.156 0.000 0.820 365 L CB 0.371 42.362 42.059 -0.113 0.000 1.135 365 L HN 0.126 nan 8.230 nan 0.000 0.445 369 P HA -0.026 nan 4.420 nan 0.000 0.266 369 P C 0.147 177.566 177.300 0.198 0.000 1.186 369 P CA 0.062 63.270 63.100 0.181 0.000 0.767 369 P CB 0.299 32.102 31.700 0.170 0.000 0.820 370 I N 0.053 120.681 120.570 0.097 0.000 3.861 370 I HA 0.232 4.402 4.170 0.001 0.000 0.329 370 I C 1.621 177.714 176.117 -0.039 0.000 1.321 370 I CA 0.254 61.512 61.300 -0.069 0.000 1.126 370 I CB -0.780 37.072 38.000 -0.246 0.000 1.018 370 I HN 0.158 nan 8.210 nan 0.000 0.407 371 K N 2.005 122.438 120.400 0.055 0.000 2.063 371 K HA -0.143 4.177 4.320 0.001 0.000 0.208 371 K C 1.628 178.256 176.600 0.048 0.000 1.048 371 K CA 1.805 58.128 56.287 0.060 0.000 0.928 371 K CB -0.007 32.567 32.500 0.124 0.000 0.713 371 K HN 0.537 nan 8.250 nan 0.000 0.442 372 E N 0.288 120.533 120.200 0.075 0.000 2.502 372 E HA 0.037 4.387 4.350 0.001 0.000 0.194 372 E C -0.169 176.465 176.600 0.056 0.000 1.062 372 E CA -0.144 56.298 56.400 0.071 0.000 0.867 372 E CB 0.153 29.909 29.700 0.093 0.000 0.888 372 E HN 0.354 nan 8.360 nan 0.000 0.510 373 I N 2.834 123.412 120.570 0.012 0.000 2.533 373 I HA 0.046 4.217 4.170 0.001 0.000 0.284 373 I C -2.196 173.905 176.117 -0.027 0.000 1.109 373 I CA -1.933 59.353 61.300 -0.024 0.000 1.412 373 I CB 0.589 38.464 38.000 -0.209 0.000 1.396 373 I HN -0.290 nan 8.210 nan 0.000 0.543 374 P HA 0.084 nan 4.420 nan 0.000 0.273 374 P C 0.658 177.989 177.300 0.053 0.000 1.319 374 P CA -0.176 62.946 63.100 0.037 0.000 0.885 374 P CB 0.591 32.325 31.700 0.056 0.000 1.015 375 I N 4.163 124.738 120.570 0.009 0.000 2.194 375 I HA -0.293 3.877 4.170 0.001 0.000 0.246 375 I C 2.041 178.234 176.117 0.127 0.000 1.093 375 I CA 1.967 63.286 61.300 0.031 0.000 1.355 375 I CB -0.202 37.782 38.000 -0.027 0.000 1.046 375 I HN 0.112 nan 8.210 nan 0.000 0.413 376 K N 1.316 121.762 120.400 0.075 0.000 2.026 376 K HA -0.203 4.117 4.320 0.001 0.000 0.208 376 K C 2.058 178.696 176.600 0.064 0.000 1.048 376 K CA 2.169 58.493 56.287 0.063 0.000 0.929 376 K CB -0.577 31.942 32.500 0.033 0.000 0.713 376 K HN 0.650 nan 8.250 nan 0.000 0.439 377 E N -1.256 118.985 120.200 0.068 0.000 2.427 377 E HA -0.128 4.222 4.350 0.001 0.000 0.196 377 E C 0.587 177.219 176.600 0.053 0.000 1.028 377 E CA -0.074 56.352 56.400 0.045 0.000 0.864 377 E CB -0.242 29.482 29.700 0.040 0.000 0.813 377 E HN 0.345 nan 8.360 nan 0.000 0.514 381 I N 1.306 121.733 120.570 -0.239 0.000 2.439 381 I HA -0.126 4.044 4.170 0.001 0.000 0.251 381 I C 2.234 178.144 176.117 -0.344 0.000 1.139 381 I CA 0.830 61.970 61.300 -0.267 0.000 1.438 381 I CB 0.096 37.926 38.000 -0.282 0.000 1.085 381 I HN -0.086 nan 8.210 nan 0.000 0.427 382 V N 0.671 120.279 119.914 -0.510 0.000 2.407 382 V HA -0.177 3.944 4.120 0.001 0.000 0.245 382 V C 2.308 178.233 176.094 -0.281 0.000 1.041 382 V CA 1.579 63.584 62.300 -0.491 0.000 1.040 382 V CB -0.575 30.789 31.823 -0.765 0.000 0.671 382 V HN 0.396 nan 8.190 nan 0.000 0.455 383 E N 0.729 120.788 120.200 -0.236 0.000 2.077 383 E HA -0.138 4.212 4.350 0.001 0.000 0.193 383 E C 2.085 178.612 176.600 -0.122 0.000 0.989 383 E CA 1.347 57.658 56.400 -0.150 0.000 0.800 383 E CB -0.331 29.299 29.700 -0.117 0.000 0.746 383 E HN 0.618 nan 8.360 nan 0.000 0.452 384 G N -0.124 108.600 108.800 -0.127 0.000 3.141 384 G HA2 -0.028 3.932 3.960 0.001 0.000 0.218 384 G HA3 -0.028 3.932 3.960 0.001 0.000 0.218 384 G C 0.732 175.576 174.900 -0.093 0.000 1.170 384 G CA -0.060 44.982 45.100 -0.096 0.000 0.769 384 G HN 0.142 nan 8.290 nan 0.000 0.546 385 N N -1.163 117.470 118.700 -0.111 0.000 2.008 385 N HA 0.056 4.796 4.740 0.001 0.000 0.228 385 N C 0.332 175.792 175.510 -0.084 0.000 1.375 385 N CA -0.085 52.910 53.050 -0.093 0.000 0.856 385 N CB 0.957 39.382 38.487 -0.102 0.000 1.096 385 N HN 0.154 nan 8.380 nan 0.000 0.489 386 S N 1.242 116.883 115.700 -0.098 0.000 2.430 386 S HA 0.112 4.583 4.470 0.001 0.000 0.289 386 S C 0.929 175.501 174.600 -0.046 0.000 1.143 386 S CA -0.654 57.501 58.200 -0.075 0.000 1.067 386 S CB 0.888 64.031 63.200 -0.095 0.000 0.964 386 S HN 0.301 nan 8.310 nan 0.000 0.485 387 E N 2.575 122.757 120.200 -0.030 0.000 2.478 387 E HA -0.095 4.255 4.350 0.001 0.000 0.198 387 E C 1.067 177.683 176.600 0.026 0.000 1.046 387 E CA 1.114 57.508 56.400 -0.009 0.000 0.870 387 E CB -0.439 29.255 29.700 -0.011 0.000 0.818 387 E HN 0.816 nan 8.360 nan 0.000 0.527 388 T N -1.536 113.037 114.554 0.031 0.000 3.044 388 T HA 0.165 4.515 4.350 0.001 0.000 0.260 388 T C 0.616 175.404 174.700 0.147 0.000 1.019 388 T CA -0.632 61.541 62.100 0.122 0.000 0.921 388 T CB 0.232 69.100 68.868 0.000 0.000 1.053 388 T HN 0.090 nan 8.240 nan 0.000 0.533 389 L N 2.635 123.887 121.223 0.048 0.000 2.462 389 L HA 0.448 4.788 4.340 0.001 0.000 0.272 389 L C -1.173 175.688 176.870 -0.016 0.000 1.166 389 L CA -0.027 54.823 54.840 0.018 0.000 0.880 389 L CB 0.048 42.083 42.059 -0.039 0.000 1.142 389 L HN 0.233 nan 8.230 nan 0.000 0.473 390 L N 6.719 127.925 121.223 -0.028 0.000 2.386 390 L HA 0.593 4.933 4.340 0.001 0.000 0.271 390 L C -0.122 176.570 176.870 -0.296 0.000 0.993 390 L CA -0.255 54.481 54.840 -0.173 0.000 0.819 390 L CB 2.005 44.013 42.059 -0.085 0.000 1.294 390 L HN 0.589 nan 8.230 nan 0.000 0.414 391 R N 2.963 123.120 120.500 -0.571 0.000 2.686 391 R HA 0.728 5.068 4.340 0.001 0.000 0.283 391 R C -1.713 174.031 176.300 -0.928 0.000 0.978 391 R CA -0.628 55.156 56.100 -0.527 0.000 0.897 391 R CB 2.266 32.405 30.300 -0.268 0.000 1.192 391 R HN 0.273 nan 8.270 nan 0.000 0.457 392 F N 0.885 120.716 119.950 -0.199 0.000 2.671 392 F HA 0.223 4.751 4.527 0.001 0.000 0.332 392 F C 0.109 175.838 175.800 -0.117 0.000 1.189 392 F CA -0.968 56.794 58.000 -0.398 0.000 0.988 392 F CB 1.701 40.216 39.000 -0.808 0.000 1.258 392 F HN 0.640 nan 8.300 nan 0.000 0.471 393 E N 1.370 121.624 120.200 0.091 0.000 2.365 393 E HA -0.238 4.112 4.350 0.001 0.000 0.237 393 E C -0.691 175.965 176.600 0.092 0.000 1.238 393 E CA 0.488 56.965 56.400 0.128 0.000 0.718 393 E CB -0.781 29.059 29.700 0.233 0.000 1.218 393 E HN 0.419 nan 8.360 nan 0.000 0.387 394 L N 0.000 121.249 121.223 0.043 0.000 2.949 394 L HA 0.000 4.340 4.340 0.001 0.000 0.249 394 L CA 0.000 54.861 54.840 0.035 0.000 0.813 394 L CB 0.000 42.096 42.059 0.062 0.000 0.961 394 L HN 0.000 nan 8.230 nan 0.000 0.502