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 2ago_1_A DATA FIRST_RESID 1 DATA SEQUENCE MIVLFVDFDY FYAQVEEVLN PSLKGKPVVV CVFSGRFEDS GAVATANYEA DATA SEQUENCE RKFGVKAGIP IVEAKKILPN AVYLPMRKEV YQQVSSRIMN LLREYSEKIE DATA SEQUENCE IASIDEAYLD ISDKVRDYRE AYNLGLEIKN KILEKEKITV TVGISKNKVF DATA SEQUENCE AKIAADMAKP NGIKVIDDEE VKRLIRELDI ADVPGIGNIT AEKLKKLGIN DATA SEQUENCE KLVDTLSIEF DKLKGMIGEA KAKYLISLAR DEYNEPIRTR VRKSIGRIVT DATA SEQUENCE MKRNSRNLEE IKPYLFRAIE ESYYKLDKRI PKAIHVVAVT EDLDIVSRGR DATA SEQUENCE TFPHGISKET AYSESVKLLQ KILEEDERKI RRIGVRFSKF I VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.367 176.300 0.112 0.000 1.140 1 M CA 0.000 55.339 55.300 0.065 0.000 0.988 1 M CB 0.000 32.639 32.600 0.065 0.000 1.302 2 I N 4.895 125.542 120.570 0.129 0.000 2.418 2 I HA 0.555 4.730 4.170 0.009 0.000 0.287 2 I C -1.008 175.223 176.117 0.191 0.000 1.008 2 I CA -0.989 60.433 61.300 0.204 0.000 1.104 2 I CB 2.053 40.168 38.000 0.193 0.000 1.264 2 I HN 0.391 nan 8.210 nan 0.000 0.438 3 V N 7.313 127.355 119.914 0.213 0.000 2.409 3 V HA 0.397 4.523 4.120 0.009 0.000 0.291 3 V C -0.229 175.996 176.094 0.218 0.000 1.020 3 V CA -0.568 61.856 62.300 0.208 0.000 0.848 3 V CB 2.159 34.105 31.823 0.205 0.000 0.990 3 V HN 0.512 nan 8.190 nan 0.000 0.430 4 L N 5.601 126.950 121.223 0.211 0.000 2.287 4 L HA 0.617 4.963 4.340 0.009 0.000 0.287 4 L C -1.211 175.799 176.870 0.233 0.000 1.022 4 L CA -0.491 54.454 54.840 0.175 0.000 0.814 4 L CB 1.208 43.330 42.059 0.105 0.000 1.217 4 L HN 0.641 nan 8.230 nan 0.000 0.420 5 F N 5.696 125.663 119.950 0.027 0.000 2.458 5 F HA 0.608 5.141 4.527 0.009 0.000 0.336 5 F C -0.921 174.806 175.800 -0.122 0.000 1.114 5 F CA -0.700 57.265 58.000 -0.060 0.000 0.987 5 F CB 1.588 40.575 39.000 -0.021 0.000 1.130 5 F HN 0.062 nan 8.300 nan 0.000 0.458 6 V N 5.237 124.649 119.914 -0.837 0.000 2.448 6 V HA 0.373 4.499 4.120 0.009 0.000 0.295 6 V C -1.033 174.363 176.094 -1.162 0.000 1.025 6 V CA -0.751 61.108 62.300 -0.736 0.000 0.859 6 V CB 1.469 33.093 31.823 -0.330 0.000 0.988 6 V HN 0.684 nan 8.190 nan 0.000 0.431 7 D N 3.892 123.787 120.400 -0.840 0.000 2.549 7 D HA 0.405 5.051 4.640 0.009 0.000 0.251 7 D C -0.852 175.275 176.300 -0.288 0.000 1.153 7 D CA -0.426 53.148 54.000 -0.709 0.000 0.861 7 D CB 1.309 41.828 40.800 -0.468 0.000 1.207 7 D HN 0.178 nan 8.370 nan 0.000 0.543 8 F N 1.832 121.571 119.950 -0.351 0.000 2.484 8 F HA 0.190 4.722 4.527 0.008 0.000 0.360 8 F C 1.279 177.011 175.800 -0.113 0.000 1.101 8 F CA -0.702 57.142 58.000 -0.259 0.000 1.251 8 F CB 0.224 38.950 39.000 -0.457 0.000 1.132 8 F HN 0.127 nan 8.300 nan 0.000 0.570 9 D N 2.748 123.235 120.400 0.145 0.000 2.350 9 D HA 0.037 4.682 4.640 0.009 0.000 0.249 9 D C 0.450 176.764 176.300 0.023 0.000 1.119 9 D CA -0.094 54.021 54.000 0.192 0.000 0.886 9 D CB 0.353 41.349 40.800 0.326 0.000 1.195 9 D HN 0.698 nan 8.370 nan 0.000 0.437 10 Y N -0.205 120.170 120.300 0.126 0.000 2.935 10 Y HA -0.366 4.188 4.550 0.007 0.000 0.218 10 Y C 0.782 176.699 175.900 0.028 0.000 1.121 10 Y CA -0.384 57.715 58.100 -0.002 0.000 1.022 10 Y CB -2.367 36.058 38.460 -0.058 0.000 1.179 10 Y HN 0.283 nan 8.280 nan 0.000 0.541 11 F N 1.250 121.055 119.950 -0.242 0.000 2.039 11 F HA -0.374 4.161 4.527 0.012 0.000 0.296 11 F C 2.241 177.923 175.800 -0.198 0.000 1.119 11 F CA 2.403 60.275 58.000 -0.212 0.000 1.211 11 F CB -0.819 38.157 39.000 -0.040 0.000 0.956 11 F HN 0.369 nan 8.300 nan 0.000 0.496 12 Y N -0.048 119.955 120.300 -0.496 0.000 2.256 12 Y HA -0.136 4.418 4.550 0.007 0.000 0.288 12 Y C 2.550 178.038 175.900 -0.686 0.000 1.155 12 Y CA 0.648 58.136 58.100 -1.022 0.000 1.203 12 Y CB -1.904 36.118 38.460 -0.729 0.000 0.980 12 Y HN 0.180 nan 8.280 nan 0.000 0.530 13 A N -0.360 122.364 122.820 -0.160 0.000 1.872 13 A HA -0.191 4.134 4.320 0.009 0.000 0.214 13 A C 2.297 179.847 177.584 -0.057 0.000 1.187 13 A CA 1.403 53.434 52.037 -0.010 0.000 0.614 13 A CB -0.755 18.364 19.000 0.198 0.000 0.826 13 A HN 0.442 nan 8.150 nan 0.000 0.442 14 Q N -0.269 119.375 119.800 -0.260 0.000 2.061 14 Q HA -0.147 4.198 4.340 0.009 0.000 0.204 14 Q C 2.071 177.903 176.000 -0.280 0.000 0.984 14 Q CA 1.981 57.572 55.803 -0.353 0.000 0.846 14 Q CB -0.246 28.028 28.738 -0.773 0.000 0.902 14 Q HN 0.433 nan 8.270 nan 0.000 0.421 15 V N 1.486 121.125 119.914 -0.459 0.000 2.392 15 V HA -0.251 3.874 4.120 0.009 0.000 0.249 15 V C 2.111 178.126 176.094 -0.132 0.000 1.059 15 V CA 1.819 63.915 62.300 -0.340 0.000 1.051 15 V CB -0.502 31.050 31.823 -0.452 0.000 0.658 15 V HN 0.363 nan 8.190 nan 0.000 0.455 16 E N -0.109 120.030 120.200 -0.101 0.000 2.204 16 E HA -0.191 4.164 4.350 0.009 0.000 0.194 16 E C 2.163 178.767 176.600 0.007 0.000 0.989 16 E CA 0.948 57.353 56.400 0.007 0.000 0.824 16 E CB -0.075 29.650 29.700 0.041 0.000 0.756 16 E HN 0.730 nan 8.360 nan 0.000 0.477 17 E N 0.141 120.340 120.200 -0.003 0.000 2.112 17 E HA -0.056 4.299 4.350 0.009 0.000 0.190 17 E C 2.160 178.763 176.600 0.005 0.000 0.979 17 E CA 0.489 56.903 56.400 0.023 0.000 0.814 17 E CB 0.203 29.941 29.700 0.065 0.000 0.762 17 E HN 0.008 nan 8.360 nan 0.000 0.460 18 V N 1.181 121.082 119.914 -0.022 0.000 2.427 18 V HA -0.200 3.925 4.120 0.009 0.000 0.248 18 V C 2.008 178.096 176.094 -0.011 0.000 1.051 18 V CA 1.157 63.443 62.300 -0.024 0.000 1.048 18 V CB -0.184 31.608 31.823 -0.051 0.000 0.666 18 V HN 0.198 nan 8.190 nan 0.000 0.456 19 L N 0.070 121.290 121.223 -0.006 0.000 2.313 19 L HA 0.155 4.500 4.340 0.009 0.000 0.214 19 L C 1.050 177.925 176.870 0.010 0.000 1.119 19 L CA 1.272 56.115 54.840 0.004 0.000 0.809 19 L CB -0.382 41.685 42.059 0.014 0.000 0.933 19 L HN 0.402 nan 8.230 nan 0.000 0.449 20 N N -1.260 117.447 118.700 0.013 0.000 2.710 20 N HA 0.177 4.922 4.740 0.009 0.000 0.244 20 N C -2.258 173.263 175.510 0.017 0.000 1.321 20 N CA -1.386 51.674 53.050 0.016 0.000 0.758 20 N CB 1.259 39.759 38.487 0.021 0.000 1.284 20 N HN -0.179 nan 8.380 nan 0.000 0.530 21 P HA -0.140 nan 4.420 nan 0.000 0.217 21 P C 1.050 178.361 177.300 0.019 0.000 1.148 21 P CA 1.291 64.401 63.100 0.017 0.000 0.828 21 P CB 0.092 31.799 31.700 0.012 0.000 0.783 22 S N -1.701 114.009 115.700 0.017 0.000 2.795 22 S HA -0.033 4.442 4.470 0.009 0.000 0.236 22 S C 1.308 175.920 174.600 0.019 0.000 0.973 22 S CA 0.619 58.830 58.200 0.017 0.000 0.982 22 S CB -1.461 61.748 63.200 0.016 0.000 0.786 22 S HN 0.130 nan 8.310 nan 0.000 0.538 23 L N -0.928 120.308 121.223 0.022 0.000 2.672 23 L HA 0.304 4.649 4.340 0.009 0.000 0.236 23 L C 0.763 177.649 176.870 0.027 0.000 1.092 23 L CA -0.177 54.676 54.840 0.023 0.000 0.887 23 L CB 0.011 42.086 42.059 0.026 0.000 1.168 23 L HN 0.159 nan 8.230 nan 0.000 0.502 24 K N 0.797 121.216 120.400 0.031 0.000 2.484 24 K HA 0.160 4.485 4.320 0.009 0.000 0.280 24 K C 1.084 177.698 176.600 0.023 0.000 1.013 24 K CA 0.971 57.280 56.287 0.035 0.000 1.029 24 K CB 0.451 32.972 32.500 0.035 0.000 0.902 24 K HN 0.270 nan 8.250 nan 0.000 0.481 25 G N 2.732 111.542 108.800 0.017 0.000 2.358 25 G HA2 -0.280 3.686 3.960 0.009 0.000 0.224 25 G HA3 -0.280 3.686 3.960 0.009 0.000 0.224 25 G C -0.069 174.838 174.900 0.011 0.000 1.073 25 G CA -0.147 44.959 45.100 0.010 0.000 0.635 25 G HN 0.535 nan 8.290 nan 0.000 0.509 26 K N 2.227 122.635 120.400 0.012 0.000 2.107 26 K HA 0.476 4.801 4.320 0.009 0.000 0.251 26 K C -2.413 174.186 176.600 -0.002 0.000 1.012 26 K CA -1.293 55.002 56.287 0.012 0.000 0.920 26 K CB 1.049 33.555 32.500 0.009 0.000 1.033 26 K HN 0.173 nan 8.250 nan 0.000 0.478 27 P HA 0.124 nan 4.420 nan 0.000 0.286 27 P C -0.914 176.332 177.300 -0.089 0.000 1.269 27 P CA -0.280 62.802 63.100 -0.030 0.000 0.787 27 P CB 0.982 32.692 31.700 0.016 0.000 0.920 28 V N 4.598 124.454 119.914 -0.096 0.000 2.531 28 V HA 0.296 4.421 4.120 0.009 0.000 0.301 28 V C 0.020 176.038 176.094 -0.127 0.000 1.034 28 V CA -0.695 61.540 62.300 -0.109 0.000 0.865 28 V CB 2.356 34.162 31.823 -0.028 0.000 0.995 28 V HN 0.273 nan 8.190 nan 0.000 0.424 29 V N 5.339 125.135 119.914 -0.197 0.000 2.444 29 V HA 0.446 4.571 4.120 0.009 0.000 0.294 29 V C -0.187 175.897 176.094 -0.016 0.000 1.022 29 V CA -0.752 61.471 62.300 -0.129 0.000 0.850 29 V CB 1.848 33.553 31.823 -0.196 0.000 0.992 29 V HN 0.569 nan 8.190 nan 0.000 0.426 30 V N 4.327 124.264 119.914 0.038 0.000 2.385 30 V HA 0.305 4.430 4.120 0.009 0.000 0.269 30 V C 0.311 176.451 176.094 0.076 0.000 1.043 30 V CA -0.120 62.244 62.300 0.107 0.000 0.906 30 V CB 0.869 32.797 31.823 0.175 0.000 0.995 30 V HN 1.043 nan 8.190 nan 0.000 0.467 31 C N 4.335 123.651 119.300 0.025 0.000 2.451 31 C HA 0.744 5.209 4.460 0.009 0.000 0.391 31 C C 0.397 175.299 174.990 -0.146 0.000 1.286 31 C CA -0.653 58.258 59.018 -0.178 0.000 1.935 31 C CB 1.646 29.003 27.740 -0.638 0.000 2.188 31 C HN 0.571 nan 8.230 nan 0.000 0.523 32 V N 1.427 121.189 119.914 -0.254 0.000 2.467 32 V HA 0.218 4.344 4.120 0.009 0.000 0.260 32 V C -0.951 175.053 176.094 -0.150 0.000 0.963 32 V CA -0.091 62.153 62.300 -0.093 0.000 0.856 32 V CB -0.454 31.356 31.823 -0.022 0.000 1.087 32 V HN 0.698 nan 8.190 nan 0.000 0.467 33 F N 2.446 122.392 119.950 -0.006 0.000 2.518 33 F HA 0.059 4.596 4.527 0.016 0.000 0.375 33 F C 1.994 177.754 175.800 -0.067 0.000 1.097 33 F CA 0.699 58.668 58.000 -0.051 0.000 1.108 33 F CB 0.779 39.755 39.000 -0.040 0.000 1.078 33 F HN 0.570 nan 8.300 nan 0.000 0.564 34 S N 1.965 117.671 115.700 0.011 0.000 2.447 34 S HA 0.069 4.544 4.470 0.009 0.000 0.233 34 S C 1.954 176.544 174.600 -0.017 0.000 1.006 34 S CA 0.624 58.810 58.200 -0.024 0.000 0.957 34 S CB -0.315 62.833 63.200 -0.087 0.000 0.773 34 S HN 1.184 nan 8.310 nan 0.000 0.507 35 G N 1.566 110.351 108.800 -0.026 0.000 2.234 35 G HA2 -0.295 3.670 3.960 0.009 0.000 0.235 35 G HA3 -0.295 3.670 3.960 0.009 0.000 0.235 35 G C 1.064 175.947 174.900 -0.029 0.000 0.997 35 G CA 0.253 45.346 45.100 -0.013 0.000 0.623 35 G HN 0.495 nan 8.290 nan 0.000 0.514 36 R N -0.287 120.164 120.500 -0.082 0.000 2.091 36 R HA 0.201 4.547 4.340 0.009 0.000 0.238 36 R C 1.167 177.547 176.300 0.133 0.000 1.136 36 R CA 1.867 57.974 56.100 0.013 0.000 0.959 36 R CB -0.250 30.074 30.300 0.040 0.000 0.856 36 R HN 0.884 nan 8.270 nan 0.000 0.437 37 F N -2.258 117.715 119.950 0.039 0.000 2.713 37 F HA 0.317 4.845 4.527 0.002 0.000 0.311 37 F C -0.964 174.862 175.800 0.044 0.000 1.141 37 F CA -2.122 55.897 58.000 0.032 0.000 0.939 37 F CB 0.768 39.781 39.000 0.021 0.000 1.325 37 F HN -0.303 nan 8.300 nan 0.000 0.453 38 E N 1.870 122.251 120.200 0.302 0.000 3.250 38 E HA -0.006 4.350 4.350 0.009 0.000 0.244 38 E C -0.180 176.527 176.600 0.178 0.000 0.931 38 E CA 1.652 58.167 56.400 0.192 0.000 0.954 38 E CB -0.603 29.207 29.700 0.184 0.000 0.894 38 E HN 0.637 nan 8.360 nan 0.000 0.560 39 D N 2.080 122.548 120.400 0.113 0.000 2.837 39 D HA -0.199 4.447 4.640 0.009 0.000 0.230 39 D C -0.717 175.532 176.300 -0.086 0.000 1.152 39 D CA 1.282 55.372 54.000 0.149 0.000 0.736 39 D CB -1.797 39.070 40.800 0.111 0.000 1.084 39 D HN 0.463 nan 8.370 nan 0.000 0.429 40 S N -0.675 114.785 115.700 -0.400 0.000 2.545 40 S HA 0.643 5.119 4.470 0.009 0.000 0.275 40 S C 0.731 175.136 174.600 -0.325 0.000 1.299 40 S CA 0.504 58.234 58.200 -0.784 0.000 1.048 40 S CB 2.457 64.800 63.200 -1.429 0.000 0.938 40 S HN 0.963 nan 8.310 nan 0.000 0.496 41 G N 0.860 109.509 108.800 -0.251 0.000 2.351 41 G HA2 0.523 4.488 3.960 0.009 0.000 0.353 41 G HA3 0.523 4.488 3.960 0.009 0.000 0.353 41 G C -0.626 174.183 174.900 -0.151 0.000 1.358 41 G CA -0.436 44.559 45.100 -0.176 0.000 0.995 41 G HN 1.438 nan 8.290 nan 0.000 0.611 42 A N -1.223 121.523 122.820 -0.124 0.000 2.284 42 A HA 0.920 5.246 4.320 0.009 0.000 0.317 42 A C -0.091 177.432 177.584 -0.102 0.000 1.120 42 A CA -0.365 51.620 52.037 -0.087 0.000 0.900 42 A CB 1.456 20.430 19.000 -0.044 0.000 1.319 42 A HN 1.774 nan 8.150 nan 0.000 0.494 43 V N 0.630 120.513 119.914 -0.051 0.000 2.394 43 V HA 0.460 4.586 4.120 0.009 0.000 0.282 43 V C 1.199 177.291 176.094 -0.004 0.000 1.031 43 V CA 0.366 62.649 62.300 -0.029 0.000 0.881 43 V CB 0.855 32.676 31.823 -0.002 0.000 0.982 43 V HN 1.122 nan 8.190 nan 0.000 0.451 44 A N 4.009 126.846 122.820 0.030 0.000 1.874 44 A HA 0.266 4.591 4.320 0.009 0.000 0.214 44 A C 1.053 178.647 177.584 0.017 0.000 1.189 44 A CA 1.481 53.566 52.037 0.081 0.000 0.615 44 A CB 0.175 19.311 19.000 0.226 0.000 0.830 44 A HN 0.830 nan 8.150 nan 0.000 0.443 45 T N -2.937 111.620 114.554 0.006 0.000 2.927 45 T HA 0.519 4.874 4.350 0.009 0.000 0.350 45 T C -1.753 172.920 174.700 -0.045 0.000 1.746 45 T CA 0.106 62.170 62.100 -0.059 0.000 1.081 45 T CB 0.877 69.657 68.868 -0.146 0.000 1.551 45 T HN 1.249 nan 8.240 nan 0.000 0.489 46 A N 3.074 125.840 122.820 -0.089 0.000 2.454 46 A HA 0.822 5.148 4.320 0.009 0.000 0.302 46 A C -0.006 177.477 177.584 -0.168 0.000 1.079 46 A CA -0.852 51.126 52.037 -0.099 0.000 0.731 46 A CB 1.200 20.137 19.000 -0.106 0.000 1.299 46 A HN 1.074 nan 8.150 nan 0.000 0.413 47 N N 0.072 118.684 118.700 -0.145 0.000 2.260 47 N HA 0.060 4.806 4.740 0.009 0.000 0.230 47 N C 0.296 175.540 175.510 -0.444 0.000 1.323 47 N CA 0.314 53.156 53.050 -0.346 0.000 0.897 47 N CB -0.176 38.160 38.487 -0.253 0.000 1.146 47 N HN 0.577 nan 8.380 nan 0.000 0.460 48 Y N -1.024 118.990 120.300 -0.476 0.000 2.224 48 Y HA -0.112 4.444 4.550 0.010 0.000 0.289 48 Y C 2.043 177.798 175.900 -0.242 0.000 1.146 48 Y CA 1.455 59.369 58.100 -0.309 0.000 1.182 48 Y CB -0.268 38.004 38.460 -0.314 0.000 0.983 48 Y HN 0.576 nan 8.280 nan 0.000 0.524 49 E N 0.201 120.341 120.200 -0.101 0.000 2.049 49 E HA -0.255 4.101 4.350 0.009 0.000 0.198 49 E C 2.379 178.911 176.600 -0.114 0.000 1.007 49 E CA 1.594 57.929 56.400 -0.109 0.000 0.809 49 E CB -0.576 29.092 29.700 -0.054 0.000 0.749 49 E HN 0.427 nan 8.360 nan 0.000 0.450 50 A N 0.660 123.435 122.820 -0.075 0.000 2.015 50 A HA -0.149 4.177 4.320 0.009 0.000 0.219 50 A C 1.966 179.521 177.584 -0.047 0.000 1.163 50 A CA 1.236 53.264 52.037 -0.016 0.000 0.646 50 A CB -0.296 18.671 19.000 -0.054 0.000 0.806 50 A HN 0.076 nan 8.150 nan 0.000 0.448 51 R N -0.064 120.354 120.500 -0.137 0.000 2.075 51 R HA -0.094 4.251 4.340 0.009 0.000 0.232 51 R C 2.076 178.310 176.300 -0.109 0.000 1.126 51 R CA 1.454 57.472 56.100 -0.137 0.000 0.963 51 R CB -0.331 29.828 30.300 -0.236 0.000 0.858 51 R HN 0.491 nan 8.270 nan 0.000 0.435 52 K N 0.292 120.580 120.400 -0.187 0.000 2.052 52 K HA -0.180 4.145 4.320 0.009 0.000 0.215 52 K C 1.576 178.042 176.600 -0.224 0.000 1.053 52 K CA 1.714 57.832 56.287 -0.281 0.000 0.934 52 K CB -0.286 31.887 32.500 -0.545 0.000 0.717 52 K HN 0.095 nan 8.250 nan 0.000 0.450 53 F N -0.158 119.786 119.950 -0.010 0.000 2.802 53 F HA 0.081 4.614 4.527 0.010 0.000 0.302 53 F C 1.579 177.378 175.800 -0.002 0.000 1.211 53 F CA 0.843 58.841 58.000 -0.003 0.000 1.431 53 F CB -0.138 38.861 39.000 -0.001 0.000 1.114 53 F HN 0.331 nan 8.300 nan 0.000 0.567 54 G N -0.658 108.213 108.800 0.118 0.000 2.194 54 G HA2 -0.240 3.726 3.960 0.009 0.000 0.236 54 G HA3 -0.240 3.726 3.960 0.009 0.000 0.236 54 G C 0.057 174.990 174.900 0.055 0.000 0.987 54 G CA -0.039 45.106 45.100 0.075 0.000 0.635 54 G HN 0.126 nan 8.290 nan 0.000 0.520 55 V N 2.163 122.116 119.914 0.065 0.000 2.488 55 V HA 0.608 4.734 4.120 0.009 0.000 0.277 55 V C 0.550 176.640 176.094 -0.008 0.000 1.046 55 V CA 1.025 63.351 62.300 0.045 0.000 0.986 55 V CB 0.898 32.757 31.823 0.060 0.000 0.989 55 V HN 0.858 nan 8.190 nan 0.000 0.475 56 K N 3.681 124.074 120.400 -0.013 0.000 2.614 56 K HA 0.835 5.161 4.320 0.009 0.000 0.293 56 K C -0.704 175.876 176.600 -0.034 0.000 1.045 56 K CA -0.826 55.433 56.287 -0.046 0.000 0.880 56 K CB 1.469 33.937 32.500 -0.053 0.000 1.552 56 K HN 0.599 nan 8.250 nan 0.000 0.404 57 A N 0.001 122.792 122.820 -0.049 0.000 2.540 57 A HA 0.453 4.778 4.320 0.009 0.000 0.239 57 A C 1.219 178.790 177.584 -0.022 0.000 1.061 57 A CA 1.303 53.318 52.037 -0.036 0.000 0.758 57 A CB -1.126 17.845 19.000 -0.049 0.000 0.991 57 A HN 1.519 nan 8.150 nan 0.000 0.502 58 G N 1.462 110.253 108.800 -0.015 0.000 2.490 58 G HA2 -0.235 3.730 3.960 0.009 0.000 0.214 58 G HA3 -0.235 3.730 3.960 0.009 0.000 0.214 58 G C 0.622 175.518 174.900 -0.007 0.000 1.151 58 G CA 0.189 45.283 45.100 -0.010 0.000 0.684 58 G HN 2.035 nan 8.290 nan 0.000 0.518 59 I N 2.196 122.764 120.570 -0.003 0.000 2.993 59 I HA 0.542 4.718 4.170 0.009 0.000 0.286 59 I C -2.193 173.924 176.117 -0.000 0.000 1.215 59 I CA -1.380 59.922 61.300 0.005 0.000 1.393 59 I CB 0.879 38.887 38.000 0.015 0.000 1.371 59 I HN 0.092 nan 8.210 nan 0.000 0.602 60 P HA 0.228 nan 4.420 nan 0.000 0.275 60 P C 0.543 177.835 177.300 -0.013 0.000 1.228 60 P CA -0.114 62.983 63.100 -0.005 0.000 0.786 60 P CB 0.724 32.437 31.700 0.022 0.000 0.927 61 I N 1.364 121.899 120.570 -0.058 0.000 2.454 61 I HA -0.212 3.963 4.170 0.009 0.000 0.254 61 I C 1.860 177.936 176.117 -0.067 0.000 1.156 61 I CA 1.137 62.382 61.300 -0.091 0.000 1.433 61 I CB -0.364 37.510 38.000 -0.210 0.000 1.082 61 I HN 0.175 nan 8.210 nan 0.000 0.432 62 V N 0.724 120.632 119.914 -0.010 0.000 2.307 62 V HA -0.281 3.844 4.120 0.009 0.000 0.245 62 V C 2.483 178.586 176.094 0.015 0.000 1.045 62 V CA 2.130 64.446 62.300 0.025 0.000 1.024 62 V CB -0.670 31.211 31.823 0.097 0.000 0.651 62 V HN 0.485 nan 8.190 nan 0.000 0.449 63 E N 0.465 120.680 120.200 0.025 0.000 2.017 63 E HA -0.225 4.130 4.350 0.009 0.000 0.193 63 E C 2.298 178.922 176.600 0.040 0.000 0.997 63 E CA 1.362 57.779 56.400 0.029 0.000 0.804 63 E CB -0.334 29.384 29.700 0.031 0.000 0.757 63 E HN 0.476 nan 8.360 nan 0.000 0.448 64 A N 1.503 124.356 122.820 0.055 0.000 1.929 64 A HA -0.323 4.003 4.320 0.009 0.000 0.221 64 A C 2.098 179.772 177.584 0.150 0.000 1.211 64 A CA 2.371 54.482 52.037 0.123 0.000 0.657 64 A CB -0.685 18.428 19.000 0.189 0.000 0.827 64 A HN 0.242 nan 8.150 nan 0.000 0.462 65 K N -0.786 119.628 120.400 0.023 0.000 2.211 65 K HA -0.079 4.247 4.320 0.009 0.000 0.203 65 K C 2.011 178.626 176.600 0.025 0.000 1.050 65 K CA 1.323 57.595 56.287 -0.025 0.000 0.945 65 K CB -0.122 32.245 32.500 -0.222 0.000 0.732 65 K HN 0.490 nan 8.250 nan 0.000 0.451 66 K N 0.505 120.916 120.400 0.019 0.000 2.211 66 K HA -0.052 4.273 4.320 0.009 0.000 0.203 66 K C 1.896 178.506 176.600 0.018 0.000 1.050 66 K CA 0.998 57.294 56.287 0.015 0.000 0.945 66 K CB 0.063 32.570 32.500 0.013 0.000 0.732 66 K HN 0.143 nan 8.250 nan 0.000 0.451 67 I N 0.050 120.641 120.570 0.036 0.000 2.494 67 I HA -0.079 4.097 4.170 0.009 0.000 0.250 67 I C 0.805 176.926 176.117 0.008 0.000 1.112 67 I CA 0.693 62.005 61.300 0.020 0.000 1.438 67 I CB 0.312 38.341 38.000 0.049 0.000 1.111 67 I HN -0.028 nan 8.210 nan 0.000 0.431 68 L N 2.916 124.191 121.223 0.086 0.000 2.556 68 L HA 0.276 4.621 4.340 0.009 0.000 0.243 68 L C -1.678 175.310 176.870 0.196 0.000 1.331 68 L CA -1.032 53.868 54.840 0.100 0.000 0.927 68 L CB 0.858 42.988 42.059 0.119 0.000 1.219 68 L HN -0.084 nan 8.230 nan 0.000 0.490 69 P HA -0.107 nan 4.420 nan 0.000 0.229 69 P C 0.277 177.665 177.300 0.147 0.000 1.150 69 P CA 1.147 64.317 63.100 0.115 0.000 0.765 69 P CB 0.398 32.125 31.700 0.046 0.000 0.783 70 N N -1.142 117.639 118.700 0.134 0.000 2.145 70 N HA 0.127 4.872 4.740 0.009 0.000 0.219 70 N C 0.583 176.146 175.510 0.088 0.000 1.266 70 N CA -0.113 53.000 53.050 0.106 0.000 0.902 70 N CB 0.644 39.161 38.487 0.051 0.000 1.078 70 N HN 0.049 nan 8.380 nan 0.000 0.513 71 A N 1.237 124.099 122.820 0.070 0.000 2.483 71 A HA 0.266 4.592 4.320 0.009 0.000 0.238 71 A C 0.612 178.063 177.584 -0.221 0.000 1.070 71 A CA -0.055 51.917 52.037 -0.109 0.000 0.770 71 A CB 0.378 19.239 19.000 -0.231 0.000 1.008 71 A HN -0.021 nan 8.150 nan 0.000 0.497 72 V N 3.128 122.922 119.914 -0.200 0.000 2.479 72 V HA 0.075 4.200 4.120 0.009 0.000 0.281 72 V C -0.624 175.302 176.094 -0.280 0.000 1.031 72 V CA 0.537 62.763 62.300 -0.124 0.000 1.038 72 V CB -0.753 31.045 31.823 -0.043 0.000 0.981 72 V HN 0.635 nan 8.190 nan 0.000 0.478 73 Y N 5.914 126.274 120.300 0.099 0.000 2.335 73 Y HA 0.676 5.229 4.550 0.005 0.000 0.339 73 Y C 0.121 176.133 175.900 0.186 0.000 0.987 73 Y CA -0.478 57.708 58.100 0.142 0.000 1.140 73 Y CB 1.258 39.830 38.460 0.187 0.000 1.173 73 Y HN 0.433 nan 8.280 nan 0.000 0.486 74 L N 6.129 127.525 121.223 0.288 0.000 2.401 74 L HA 0.573 4.918 4.340 0.009 0.000 0.266 74 L C -2.555 174.520 176.870 0.343 0.000 0.991 74 L CA -2.383 52.621 54.840 0.273 0.000 0.818 74 L CB 2.790 44.949 42.059 0.167 0.000 1.321 74 L HN 0.382 nan 8.230 nan 0.000 0.413 75 P HA 0.069 nan 4.420 nan 0.000 0.279 75 P C -0.628 176.801 177.300 0.215 0.000 1.239 75 P CA -0.488 62.841 63.100 0.382 0.000 0.789 75 P CB 1.127 33.007 31.700 0.300 0.000 0.933 76 M N 4.168 123.879 119.600 0.184 0.000 2.327 76 M HA -0.018 4.468 4.480 0.009 0.000 0.353 76 M C 0.455 176.715 176.300 -0.066 0.000 1.539 76 M CA 0.735 56.122 55.300 0.146 0.000 1.039 76 M CB -0.098 32.582 32.600 0.133 0.000 1.967 76 M HN 0.281 nan 8.290 nan 0.000 0.459 77 R N 3.832 124.103 120.500 -0.381 0.000 3.463 77 R HA 0.071 4.416 4.340 0.009 0.000 0.303 77 R C 0.806 176.386 176.300 -1.201 0.000 1.370 77 R CA -0.343 55.361 56.100 -0.659 0.000 1.524 77 R CB 0.391 30.378 30.300 -0.521 0.000 1.389 77 R HN 0.660 nan 8.270 nan 0.000 0.640 78 K N 1.823 121.794 120.400 -0.714 0.000 2.049 78 K HA -0.283 4.042 4.320 0.009 0.000 0.219 78 K C 1.013 177.391 176.600 -0.369 0.000 1.056 78 K CA 2.358 58.352 56.287 -0.487 0.000 0.946 78 K CB 0.189 32.583 32.500 -0.175 0.000 0.723 78 K HN 0.283 nan 8.250 nan 0.000 0.453 79 E N -0.104 119.947 120.200 -0.249 0.000 2.068 79 E HA -0.232 4.123 4.350 0.009 0.000 0.207 79 E C 2.057 178.574 176.600 -0.138 0.000 1.032 79 E CA 1.922 58.245 56.400 -0.128 0.000 0.839 79 E CB -0.892 28.756 29.700 -0.086 0.000 0.758 79 E HN 0.164 nan 8.360 nan 0.000 0.457 80 V N 0.523 120.285 119.914 -0.253 0.000 2.252 80 V HA -0.309 3.816 4.120 0.009 0.000 0.249 80 V C 2.143 178.224 176.094 -0.022 0.000 1.056 80 V CA 2.174 64.375 62.300 -0.165 0.000 1.022 80 V CB -0.829 30.860 31.823 -0.224 0.000 0.641 80 V HN 0.245 nan 8.190 nan 0.000 0.445 81 Y N 0.370 120.624 120.300 -0.078 0.000 2.165 81 Y HA -0.242 4.311 4.550 0.006 0.000 0.286 81 Y C 2.608 178.617 175.900 0.182 0.000 1.155 81 Y CA 1.405 59.487 58.100 -0.030 0.000 1.164 81 Y CB -1.283 37.084 38.460 -0.155 0.000 0.978 81 Y HN 0.290 nan 8.280 nan 0.000 0.513 82 Q N 0.520 120.462 119.800 0.236 0.000 2.124 82 Q HA -0.181 4.165 4.340 0.009 0.000 0.202 82 Q C 2.071 178.169 176.000 0.164 0.000 0.977 82 Q CA 1.766 57.691 55.803 0.205 0.000 0.850 82 Q CB -0.246 28.559 28.738 0.111 0.000 0.901 82 Q HN 0.591 nan 8.270 nan 0.000 0.429 83 Q N -1.255 118.615 119.800 0.116 0.000 2.049 83 Q HA -0.056 4.290 4.340 0.009 0.000 0.198 83 Q C 2.051 178.118 176.000 0.112 0.000 0.971 83 Q CA 1.432 57.288 55.803 0.089 0.000 0.833 83 Q CB 0.150 28.918 28.738 0.050 0.000 0.896 83 Q HN 0.276 nan 8.270 nan 0.000 0.434 84 V N 0.330 120.330 119.914 0.142 0.000 2.332 84 V HA -0.298 3.828 4.120 0.009 0.000 0.248 84 V C 2.305 178.516 176.094 0.196 0.000 1.055 84 V CA 1.959 64.347 62.300 0.146 0.000 1.038 84 V CB -0.759 31.151 31.823 0.146 0.000 0.651 84 V HN 0.378 nan 8.190 nan 0.000 0.450 85 S N -0.041 115.856 115.700 0.328 0.000 2.353 85 S HA -0.248 4.228 4.470 0.009 0.000 0.222 85 S C 2.250 176.944 174.600 0.156 0.000 1.035 85 S CA 2.244 60.614 58.200 0.284 0.000 1.025 85 S CB -0.438 62.971 63.200 0.348 0.000 0.902 85 S HN 0.634 nan 8.310 nan 0.000 0.440 86 S N 1.608 117.388 115.700 0.133 0.000 2.392 86 S HA -0.131 4.345 4.470 0.009 0.000 0.232 86 S C 1.989 176.627 174.600 0.064 0.000 1.041 86 S CA 1.284 59.537 58.200 0.088 0.000 1.026 86 S CB -0.449 62.793 63.200 0.070 0.000 0.845 86 S HN 0.508 nan 8.310 nan 0.000 0.465 87 R N 0.587 121.120 120.500 0.055 0.000 2.073 87 R HA -0.006 4.339 4.340 0.009 0.000 0.234 87 R C 2.299 178.607 176.300 0.014 0.000 1.134 87 R CA 1.401 57.520 56.100 0.031 0.000 0.952 87 R CB -0.646 29.668 30.300 0.023 0.000 0.850 87 R HN 0.422 nan 8.270 nan 0.000 0.433 88 I N 0.735 121.294 120.570 -0.018 0.000 2.208 88 I HA -0.312 3.863 4.170 0.009 0.000 0.245 88 I C 2.476 178.599 176.117 0.009 0.000 1.097 88 I CA 1.169 62.418 61.300 -0.086 0.000 1.363 88 I CB -0.284 37.510 38.000 -0.343 0.000 1.051 88 I HN 0.166 nan 8.210 nan 0.000 0.413 89 M N 0.338 119.982 119.600 0.074 0.000 2.108 89 M HA -0.199 4.287 4.480 0.009 0.000 0.261 89 M C 2.028 178.373 176.300 0.075 0.000 1.066 89 M CA 1.731 57.088 55.300 0.095 0.000 1.107 89 M CB -1.630 31.025 32.600 0.091 0.000 1.356 89 M HN 0.280 nan 8.290 nan 0.000 0.406 90 N N 0.863 119.600 118.700 0.062 0.000 2.069 90 N HA -0.100 4.645 4.740 0.009 0.000 0.191 90 N C 1.901 177.460 175.510 0.081 0.000 1.031 90 N CA 1.162 54.248 53.050 0.060 0.000 0.852 90 N CB -0.642 37.871 38.487 0.044 0.000 1.018 90 N HN 0.384 nan 8.380 nan 0.000 0.423 91 L N 0.660 121.931 121.223 0.080 0.000 2.129 91 L HA -0.170 4.175 4.340 0.009 0.000 0.212 91 L C 2.193 179.206 176.870 0.237 0.000 1.087 91 L CA 0.854 55.774 54.840 0.133 0.000 0.757 91 L CB -0.498 41.614 42.059 0.089 0.000 0.896 91 L HN 0.179 nan 8.230 nan 0.000 0.434 92 L N -0.604 120.713 121.223 0.157 0.000 2.056 92 L HA -0.172 4.173 4.340 0.009 0.000 0.207 92 L C 2.682 179.697 176.870 0.241 0.000 1.078 92 L CA 1.157 56.103 54.840 0.177 0.000 0.749 92 L CB -0.488 41.618 42.059 0.078 0.000 0.901 92 L HN 0.211 nan 8.230 nan 0.000 0.433 93 R N 0.079 120.670 120.500 0.151 0.000 2.249 93 R HA -0.133 4.212 4.340 0.009 0.000 0.230 93 R C 1.304 177.659 176.300 0.093 0.000 1.121 93 R CA 0.665 56.832 56.100 0.111 0.000 0.997 93 R CB -0.163 30.180 30.300 0.072 0.000 0.867 93 R HN 0.339 nan 8.270 nan 0.000 0.465 94 E N -0.447 119.815 120.200 0.104 0.000 2.445 94 E HA -0.050 4.305 4.350 0.009 0.000 0.189 94 E C 0.133 176.556 176.600 -0.296 0.000 1.069 94 E CA 0.591 56.937 56.400 -0.089 0.000 0.871 94 E CB 0.288 29.894 29.700 -0.156 0.000 0.991 94 E HN 0.517 nan 8.360 nan 0.000 0.481 95 Y N -1.009 119.305 120.300 0.023 0.000 2.563 95 Y HA 0.252 4.807 4.550 0.009 0.000 0.250 95 Y C 0.441 176.363 175.900 0.036 0.000 1.126 95 Y CA -0.308 57.808 58.100 0.027 0.000 1.231 95 Y CB 1.358 39.833 38.460 0.026 0.000 1.288 95 Y HN -0.187 nan 8.280 nan 0.000 0.537 96 S N -0.375 115.415 115.700 0.150 0.000 2.674 96 S HA 0.133 4.609 4.470 0.009 0.000 0.321 96 S C -0.349 174.303 174.600 0.087 0.000 0.934 96 S CA -0.586 57.681 58.200 0.111 0.000 0.827 96 S CB 0.384 63.661 63.200 0.129 0.000 1.041 96 S HN 0.203 nan 8.310 nan 0.000 0.470 97 E N 2.540 122.778 120.200 0.063 0.000 2.150 97 E HA 0.039 4.394 4.350 0.009 0.000 0.193 97 E C 0.092 176.729 176.600 0.061 0.000 0.985 97 E CA 0.973 57.405 56.400 0.053 0.000 0.814 97 E CB 0.049 29.772 29.700 0.038 0.000 0.752 97 E HN 0.510 nan 8.360 nan 0.000 0.466 98 K N 1.154 121.595 120.400 0.068 0.000 2.171 98 K HA 0.254 4.580 4.320 0.009 0.000 0.274 98 K C -0.523 176.134 176.600 0.096 0.000 1.110 98 K CA 0.004 56.335 56.287 0.073 0.000 0.952 98 K CB 0.234 32.775 32.500 0.069 0.000 1.309 98 K HN 0.103 nan 8.250 nan 0.000 0.414 99 I N 1.552 122.178 120.570 0.093 0.000 2.498 99 I HA 0.156 4.331 4.170 0.009 0.000 0.290 99 I C -1.027 175.160 176.117 0.117 0.000 1.032 99 I CA -0.692 60.674 61.300 0.111 0.000 1.073 99 I CB 1.714 39.770 38.000 0.093 0.000 1.251 99 I HN 0.491 nan 8.210 nan 0.000 0.426 100 E N 8.157 128.458 120.200 0.167 0.000 2.149 100 E HA 0.386 4.742 4.350 0.009 0.000 0.255 100 E C -1.135 175.569 176.600 0.173 0.000 0.888 100 E CA -0.596 55.919 56.400 0.190 0.000 0.742 100 E CB 0.961 30.829 29.700 0.280 0.000 1.164 100 E HN 0.539 nan 8.360 nan 0.000 0.422 101 I N 4.327 124.956 120.570 0.098 0.000 2.421 101 I HA 0.114 4.289 4.170 0.009 0.000 0.291 101 I C 1.012 177.165 176.117 0.059 0.000 1.089 101 I CA 0.011 61.336 61.300 0.042 0.000 1.354 101 I CB 1.279 39.297 38.000 0.030 0.000 1.413 101 I HN 0.652 nan 8.210 nan 0.000 0.513 102 A N 4.929 127.770 122.820 0.033 0.000 1.997 102 A HA 0.182 4.508 4.320 0.009 0.000 0.212 102 A C 0.911 178.505 177.584 0.016 0.000 1.178 102 A CA 0.869 52.950 52.037 0.073 0.000 0.698 102 A CB 0.109 19.192 19.000 0.139 0.000 0.842 102 A HN 0.711 nan 8.150 nan 0.000 0.458 103 S N -2.530 113.138 115.700 -0.054 0.000 2.643 103 S HA 0.430 4.906 4.470 0.009 0.000 0.270 103 S C 0.506 175.049 174.600 -0.095 0.000 1.166 103 S CA 0.067 58.236 58.200 -0.052 0.000 0.815 103 S CB 0.196 63.358 63.200 -0.063 0.000 1.139 103 S HN 0.411 nan 8.310 nan 0.000 0.472 104 I N 0.997 121.556 120.570 -0.017 0.000 2.657 104 I HA -0.144 4.032 4.170 0.009 0.000 0.261 104 I C 0.876 176.877 176.117 -0.194 0.000 1.212 104 I CA 2.213 63.532 61.300 0.032 0.000 1.453 104 I CB -0.159 37.985 38.000 0.240 0.000 1.092 104 I HN 0.815 nan 8.210 nan 0.000 0.452 105 D N -1.168 118.969 120.400 -0.439 0.000 2.539 105 D HA 0.114 4.759 4.640 0.009 0.000 0.232 105 D C 0.031 175.522 176.300 -1.349 0.000 1.256 105 D CA -0.173 53.174 54.000 -1.087 0.000 0.810 105 D CB 0.095 40.476 40.800 -0.698 0.000 1.090 105 D HN 0.332 nan 8.370 nan 0.000 0.519 106 E N 0.040 119.764 120.200 -0.793 0.000 2.288 106 E HA 0.750 5.105 4.350 0.009 0.000 0.268 106 E C -1.303 174.990 176.600 -0.512 0.000 0.885 106 E CA -1.151 54.836 56.400 -0.688 0.000 0.767 106 E CB 2.524 32.066 29.700 -0.265 0.000 1.220 106 E HN 0.217 nan 8.360 nan 0.000 0.427 107 A N 2.171 124.653 122.820 -0.564 0.000 2.520 107 A HA 0.606 4.931 4.320 0.009 0.000 0.298 107 A C -1.992 175.447 177.584 -0.241 0.000 1.051 107 A CA -0.605 51.251 52.037 -0.301 0.000 0.690 107 A CB 0.784 19.672 19.000 -0.187 0.000 1.281 107 A HN 0.520 nan 8.150 nan 0.000 0.402 108 Y N 0.706 121.109 120.300 0.172 0.000 2.377 108 Y HA 0.657 5.213 4.550 0.010 0.000 0.339 108 Y C -0.442 175.532 175.900 0.124 0.000 1.011 108 Y CA -0.762 57.462 58.100 0.207 0.000 1.093 108 Y CB 1.914 40.470 38.460 0.161 0.000 1.201 108 Y HN 0.480 nan 8.280 nan 0.000 0.455 109 L N 3.762 125.148 121.223 0.273 0.000 2.343 109 L HA 0.278 4.623 4.340 0.009 0.000 0.278 109 L C -0.442 176.535 176.870 0.178 0.000 0.996 109 L CA -0.567 54.384 54.840 0.185 0.000 0.831 109 L CB 1.428 43.568 42.059 0.136 0.000 1.232 109 L HN 0.567 nan 8.230 nan 0.000 0.413 110 D N 5.060 125.548 120.400 0.147 0.000 2.374 110 D HA 0.127 4.772 4.640 0.009 0.000 0.240 110 D C 0.259 176.627 176.300 0.114 0.000 1.229 110 D CA -0.108 53.965 54.000 0.123 0.000 0.895 110 D CB 0.676 41.531 40.800 0.091 0.000 1.046 110 D HN 0.558 nan 8.370 nan 0.000 0.498 111 I N 1.058 121.703 120.570 0.124 0.000 3.207 111 I HA 0.230 4.406 4.170 0.009 0.000 0.343 111 I C 0.072 176.250 176.117 0.102 0.000 1.378 111 I CA -0.626 60.743 61.300 0.115 0.000 1.004 111 I CB 0.395 38.473 38.000 0.130 0.000 1.836 111 I HN -0.066 nan 8.210 nan 0.000 0.513 112 S N 0.865 116.616 115.700 0.085 0.000 2.614 112 S HA 0.177 4.652 4.470 0.009 0.000 0.230 112 S C 0.418 175.048 174.600 0.049 0.000 0.952 112 S CA -0.070 58.169 58.200 0.066 0.000 0.949 112 S CB -0.154 63.081 63.200 0.058 0.000 0.786 112 S HN 0.587 nan 8.310 nan 0.000 0.478 113 D N 0.202 120.634 120.400 0.054 0.000 2.562 113 D HA 0.156 4.802 4.640 0.009 0.000 0.246 113 D C 0.822 177.150 176.300 0.046 0.000 1.347 113 D CA 0.052 54.078 54.000 0.042 0.000 0.800 113 D CB 0.553 41.376 40.800 0.038 0.000 1.111 113 D HN 0.120 nan 8.370 nan 0.000 0.508 114 K N 0.151 120.587 120.400 0.060 0.000 2.491 114 K HA 0.204 4.529 4.320 0.009 0.000 0.211 114 K C 0.757 177.398 176.600 0.069 0.000 1.210 114 K CA 0.245 56.571 56.287 0.066 0.000 1.003 114 K CB 2.266 34.819 32.500 0.089 0.000 1.009 114 K HN 0.096 nan 8.250 nan 0.000 0.577 115 V N -2.083 117.871 119.914 0.067 0.000 3.182 115 V HA 0.512 4.637 4.120 0.009 0.000 0.308 115 V C 0.128 176.246 176.094 0.040 0.000 1.240 115 V CA -1.099 61.240 62.300 0.065 0.000 1.063 115 V CB 2.297 34.177 31.823 0.094 0.000 1.076 115 V HN 0.002 nan 8.190 nan 0.000 0.446 116 R N 0.253 120.768 120.500 0.025 0.000 2.453 116 R HA 0.424 4.770 4.340 0.009 0.000 0.233 116 R C -0.843 175.432 176.300 -0.042 0.000 0.895 116 R CA 0.474 56.571 56.100 -0.006 0.000 1.028 116 R CB 0.460 30.758 30.300 -0.003 0.000 1.255 116 R HN 1.001 nan 8.270 nan 0.000 0.571 117 D N -2.881 117.506 120.400 -0.022 0.000 2.639 117 D HA 0.095 4.740 4.640 0.009 0.000 0.271 117 D C -0.111 176.224 176.300 0.058 0.000 1.254 117 D CA -0.840 53.115 54.000 -0.075 0.000 0.810 117 D CB 0.154 40.925 40.800 -0.048 0.000 1.351 117 D HN -0.303 nan 8.370 nan 0.000 0.427 118 Y N -0.054 120.278 120.300 0.053 0.000 2.256 118 Y HA -0.071 4.484 4.550 0.009 0.000 0.288 118 Y C 2.512 178.474 175.900 0.103 0.000 1.155 118 Y CA 1.150 59.297 58.100 0.078 0.000 1.203 118 Y CB -0.477 38.021 38.460 0.064 0.000 0.980 118 Y HN 0.482 nan 8.280 nan 0.000 0.530 119 R N 0.693 121.321 120.500 0.213 0.000 2.075 119 R HA -0.201 4.144 4.340 0.009 0.000 0.230 119 R C 2.041 178.452 176.300 0.185 0.000 1.140 119 R CA 1.976 58.165 56.100 0.149 0.000 0.928 119 R CB -0.373 29.970 30.300 0.071 0.000 0.834 119 R HN 0.347 nan 8.270 nan 0.000 0.429 120 E N -0.451 119.832 120.200 0.138 0.000 2.219 120 E HA -0.227 4.128 4.350 0.009 0.000 0.198 120 E C 1.726 178.418 176.600 0.153 0.000 0.998 120 E CA 1.123 57.598 56.400 0.125 0.000 0.818 120 E CB -0.028 29.725 29.700 0.089 0.000 0.741 120 E HN 0.506 nan 8.360 nan 0.000 0.477 121 A N 0.432 123.369 122.820 0.194 0.000 1.840 121 A HA -0.187 4.138 4.320 0.009 0.000 0.214 121 A C 1.917 179.607 177.584 0.176 0.000 1.198 121 A CA 1.177 53.329 52.037 0.193 0.000 0.608 121 A CB -0.943 18.214 19.000 0.262 0.000 0.839 121 A HN 0.382 nan 8.150 nan 0.000 0.443 122 Y N 1.860 122.212 120.300 0.085 0.000 2.030 122 Y HA -0.356 4.199 4.550 0.009 0.000 0.272 122 Y C 2.314 178.237 175.900 0.039 0.000 1.185 122 Y CA 2.569 60.699 58.100 0.050 0.000 1.120 122 Y CB -0.297 38.193 38.460 0.049 0.000 0.955 122 Y HN 0.374 nan 8.280 nan 0.000 0.495 123 N N 0.163 119.007 118.700 0.241 0.000 2.205 123 N HA -0.199 4.546 4.740 0.009 0.000 0.186 123 N C 1.826 177.367 175.510 0.052 0.000 1.015 123 N CA 1.537 54.670 53.050 0.139 0.000 0.862 123 N CB -0.598 37.976 38.487 0.145 0.000 0.986 123 N HN 0.419 nan 8.380 nan 0.000 0.429 124 L N 1.028 122.287 121.223 0.059 0.000 2.072 124 L HA 0.074 4.419 4.340 0.009 0.000 0.205 124 L C 2.209 179.041 176.870 -0.063 0.000 1.079 124 L CA 1.579 56.446 54.840 0.045 0.000 0.752 124 L CB -1.023 41.088 42.059 0.087 0.000 0.906 124 L HN 0.100 nan 8.230 nan 0.000 0.436 125 G N -0.289 108.449 108.800 -0.104 0.000 2.440 125 G HA2 -0.270 3.696 3.960 0.009 0.000 0.218 125 G HA3 -0.270 3.696 3.960 0.009 0.000 0.218 125 G C 1.604 176.374 174.900 -0.217 0.000 1.154 125 G CA 1.273 46.261 45.100 -0.186 0.000 0.767 125 G HN 0.423 nan 8.290 nan 0.000 0.552 126 L N -0.102 120.985 121.223 -0.226 0.000 2.017 126 L HA -0.037 4.308 4.340 0.009 0.000 0.208 126 L C 2.761 179.572 176.870 -0.099 0.000 1.073 126 L CA 1.547 56.283 54.840 -0.172 0.000 0.745 126 L CB -0.395 41.589 42.059 -0.126 0.000 0.894 126 L HN 0.331 nan 8.230 nan 0.000 0.432 127 E N 0.682 120.846 120.200 -0.059 0.000 2.038 127 E HA -0.262 4.093 4.350 0.009 0.000 0.195 127 E C 2.305 178.855 176.600 -0.083 0.000 1.000 127 E CA 1.590 57.986 56.400 -0.008 0.000 0.803 127 E CB -0.090 29.663 29.700 0.088 0.000 0.750 127 E HN 0.431 nan 8.360 nan 0.000 0.448 128 I N 0.644 121.070 120.570 -0.240 0.000 2.208 128 I HA -0.300 3.875 4.170 0.009 0.000 0.245 128 I C 2.523 178.504 176.117 -0.227 0.000 1.097 128 I CA 1.222 62.279 61.300 -0.406 0.000 1.363 128 I CB -0.207 37.467 38.000 -0.543 0.000 1.051 128 I HN 0.099 nan 8.210 nan 0.000 0.413 129 K N 0.665 120.961 120.400 -0.174 0.000 1.991 129 K HA -0.171 4.155 4.320 0.009 0.000 0.212 129 K C 1.946 178.490 176.600 -0.094 0.000 1.049 129 K CA 1.680 57.889 56.287 -0.129 0.000 0.932 129 K CB -0.227 32.201 32.500 -0.120 0.000 0.717 129 K HN 0.319 nan 8.250 nan 0.000 0.441 130 N N 1.205 119.862 118.700 -0.072 0.000 2.120 130 N HA -0.193 4.553 4.740 0.009 0.000 0.188 130 N C 1.727 177.221 175.510 -0.027 0.000 1.024 130 N CA 1.220 54.247 53.050 -0.040 0.000 0.852 130 N CB -0.209 38.265 38.487 -0.021 0.000 1.003 130 N HN 0.117 nan 8.380 nan 0.000 0.424 131 K N 1.795 122.184 120.400 -0.018 0.000 2.097 131 K HA 0.018 4.343 4.320 0.009 0.000 0.206 131 K C 1.851 178.441 176.600 -0.016 0.000 1.049 131 K CA 0.975 57.272 56.287 0.016 0.000 0.933 131 K CB -0.379 32.178 32.500 0.094 0.000 0.717 131 K HN 0.183 nan 8.250 nan 0.000 0.442 132 I N 0.202 120.735 120.570 -0.061 0.000 2.439 132 I HA -0.152 4.023 4.170 0.009 0.000 0.251 132 I C 1.967 178.037 176.117 -0.078 0.000 1.139 132 I CA 0.378 61.625 61.300 -0.088 0.000 1.438 132 I CB -0.198 37.715 38.000 -0.145 0.000 1.085 132 I HN 0.139 nan 8.210 nan 0.000 0.427 133 L N 0.899 122.084 121.223 -0.064 0.000 2.201 133 L HA -0.149 4.197 4.340 0.009 0.000 0.212 133 L C 2.229 179.080 176.870 -0.033 0.000 1.105 133 L CA 1.797 56.608 54.840 -0.049 0.000 0.775 133 L CB -0.473 41.563 42.059 -0.039 0.000 0.913 133 L HN 0.207 nan 8.230 nan 0.000 0.440 134 E N -1.075 119.111 120.200 -0.024 0.000 2.011 134 E HA -0.127 4.228 4.350 0.009 0.000 0.191 134 E C 2.015 178.606 176.600 -0.015 0.000 0.980 134 E CA 0.590 56.982 56.400 -0.013 0.000 0.814 134 E CB -0.145 29.553 29.700 -0.003 0.000 0.775 134 E HN 0.216 nan 8.360 nan 0.000 0.454 135 K N 0.802 121.194 120.400 -0.013 0.000 2.034 135 K HA -0.170 4.155 4.320 0.009 0.000 0.214 135 K C 1.754 178.340 176.600 -0.023 0.000 1.051 135 K CA 1.368 57.647 56.287 -0.013 0.000 0.931 135 K CB -0.110 32.386 32.500 -0.008 0.000 0.715 135 K HN 0.126 nan 8.250 nan 0.000 0.446 136 E N 0.080 120.256 120.200 -0.040 0.000 2.526 136 E HA 0.045 4.400 4.350 0.009 0.000 0.208 136 E C -0.292 176.277 176.600 -0.052 0.000 0.997 136 E CA -0.102 56.269 56.400 -0.049 0.000 0.961 136 E CB 0.613 30.270 29.700 -0.073 0.000 1.030 136 E HN 0.099 nan 8.360 nan 0.000 0.483 137 K N 0.803 121.175 120.400 -0.047 0.000 3.071 137 K HA -0.169 4.156 4.320 0.009 0.000 0.265 137 K C -0.209 176.357 176.600 -0.057 0.000 1.060 137 K CA 0.576 56.839 56.287 -0.041 0.000 0.767 137 K CB -1.495 30.988 32.500 -0.028 0.000 1.241 137 K HN 0.182 nan 8.250 nan 0.000 0.486 138 I N 1.479 122.000 120.570 -0.082 0.000 2.406 138 I HA 0.133 4.308 4.170 0.009 0.000 0.290 138 I C 1.101 177.160 176.117 -0.097 0.000 0.999 138 I CA -0.411 60.826 61.300 -0.105 0.000 1.124 138 I CB 1.833 39.745 38.000 -0.147 0.000 1.289 138 I HN 0.091 nan 8.210 nan 0.000 0.441 139 T N 4.233 118.749 114.554 -0.063 0.000 2.909 139 T HA 0.720 5.075 4.350 0.009 0.000 0.289 139 T C 0.057 174.746 174.700 -0.020 0.000 1.005 139 T CA -0.559 61.523 62.100 -0.030 0.000 1.084 139 T CB 1.882 70.765 68.868 0.024 0.000 0.975 139 T HN 0.504 nan 8.240 nan 0.000 0.509 140 V N -1.184 118.718 119.914 -0.020 0.000 3.165 140 V HA 0.888 5.014 4.120 0.009 0.000 0.309 140 V C -0.611 175.468 176.094 -0.026 0.000 1.267 140 V CA -0.982 61.321 62.300 0.006 0.000 1.067 140 V CB 1.734 33.566 31.823 0.015 0.000 1.082 140 V HN 1.004 nan 8.190 nan 0.000 0.451 141 T N 0.980 115.504 114.554 -0.050 0.000 2.841 141 T HA 0.743 5.099 4.350 0.009 0.000 0.283 141 T C -0.750 173.877 174.700 -0.122 0.000 1.000 141 T CA -0.322 61.738 62.100 -0.066 0.000 0.977 141 T CB 1.583 70.434 68.868 -0.028 0.000 0.979 141 T HN 0.766 nan 8.240 nan 0.000 0.446 142 V N 1.811 121.668 119.914 -0.094 0.000 2.667 142 V HA 0.906 5.031 4.120 0.009 0.000 0.308 142 V C 0.415 176.512 176.094 0.004 0.000 1.048 142 V CA -0.622 61.624 62.300 -0.090 0.000 0.928 142 V CB 2.115 33.867 31.823 -0.120 0.000 1.004 142 V HN 1.043 nan 8.190 nan 0.000 0.444 143 G N 3.640 112.497 108.800 0.096 0.000 2.707 143 G HA2 0.755 4.720 3.960 0.009 0.000 0.299 143 G HA3 0.755 4.720 3.960 0.009 0.000 0.299 143 G C -1.343 173.639 174.900 0.138 0.000 1.442 143 G CA -0.386 44.803 45.100 0.148 0.000 1.009 143 G HN 0.543 nan 8.290 nan 0.000 0.515 144 I N 1.131 121.732 120.570 0.052 0.000 2.646 144 I HA 0.795 4.970 4.170 0.009 0.000 0.299 144 I C 0.233 176.287 176.117 -0.105 0.000 1.036 144 I CA -0.709 60.602 61.300 0.018 0.000 1.074 144 I CB 2.374 40.373 38.000 -0.002 0.000 1.258 144 I HN 0.607 nan 8.210 nan 0.000 0.430 145 S N 1.895 117.573 115.700 -0.037 0.000 2.647 145 S HA 0.162 4.638 4.470 0.009 0.000 0.276 145 S C -0.017 174.719 174.600 0.227 0.000 1.184 145 S CA -0.469 57.699 58.200 -0.052 0.000 1.025 145 S CB 0.775 63.995 63.200 0.033 0.000 1.238 145 S HN 0.754 nan 8.310 nan 0.000 0.472 146 K N 0.366 120.916 120.400 0.249 0.000 2.243 146 K HA 0.129 4.455 4.320 0.009 0.000 0.201 146 K C 0.240 176.973 176.600 0.221 0.000 1.051 146 K CA 1.032 57.468 56.287 0.249 0.000 0.970 146 K CB -0.475 32.142 32.500 0.195 0.000 0.755 146 K HN 0.502 nan 8.250 nan 0.000 0.465 147 N N -0.452 118.401 118.700 0.255 0.000 2.416 147 N HA 0.175 4.920 4.740 0.009 0.000 0.276 147 N C -0.389 175.222 175.510 0.167 0.000 1.261 147 N CA -1.064 52.138 53.050 0.252 0.000 0.790 147 N CB 1.553 40.303 38.487 0.439 0.000 1.554 147 N HN -0.241 nan 8.380 nan 0.000 0.481 148 K N -0.281 120.156 120.400 0.062 0.000 2.089 148 K HA -0.187 4.138 4.320 0.009 0.000 0.210 148 K C 1.252 177.740 176.600 -0.186 0.000 1.048 148 K CA 1.955 58.127 56.287 -0.190 0.000 0.926 148 K CB -0.466 31.628 32.500 -0.677 0.000 0.714 148 K HN 0.388 nan 8.250 nan 0.000 0.448 149 V N 0.834 120.615 119.914 -0.222 0.000 2.214 149 V HA -0.256 3.869 4.120 0.009 0.000 0.245 149 V C 2.033 177.903 176.094 -0.372 0.000 1.047 149 V CA 1.955 64.003 62.300 -0.419 0.000 0.998 149 V CB -0.645 30.703 31.823 -0.791 0.000 0.633 149 V HN 0.146 nan 8.190 nan 0.000 0.446 150 F N 0.886 120.755 119.950 -0.134 0.000 2.192 150 F HA -0.189 4.343 4.527 0.009 0.000 0.301 150 F C 2.419 178.184 175.800 -0.058 0.000 1.079 150 F CA 1.405 59.353 58.000 -0.086 0.000 1.303 150 F CB -1.054 37.913 39.000 -0.055 0.000 1.024 150 F HN 0.102 nan 8.300 nan 0.000 0.494 151 A N -0.258 122.629 122.820 0.111 0.000 1.933 151 A HA -0.245 4.080 4.320 0.009 0.000 0.218 151 A C 2.250 179.859 177.584 0.042 0.000 1.175 151 A CA 1.920 54.023 52.037 0.111 0.000 0.628 151 A CB -0.704 18.405 19.000 0.182 0.000 0.814 151 A HN 0.391 nan 8.150 nan 0.000 0.444 152 K N -0.166 120.098 120.400 -0.228 0.000 2.025 152 K HA -0.045 4.281 4.320 0.009 0.000 0.207 152 K C 1.810 178.362 176.600 -0.081 0.000 1.049 152 K CA 1.469 57.483 56.287 -0.455 0.000 0.933 152 K CB -0.351 31.765 32.500 -0.639 0.000 0.714 152 K HN 0.435 nan 8.250 nan 0.000 0.438 153 I N 1.338 121.853 120.570 -0.092 0.000 2.151 153 I HA -0.343 3.832 4.170 0.009 0.000 0.243 153 I C 2.513 178.659 176.117 0.049 0.000 1.080 153 I CA 1.345 62.628 61.300 -0.028 0.000 1.339 153 I CB -0.530 37.452 38.000 -0.029 0.000 1.039 153 I HN 0.375 nan 8.210 nan 0.000 0.409 154 A N 0.887 123.755 122.820 0.080 0.000 1.849 154 A HA -0.281 4.044 4.320 0.009 0.000 0.217 154 A C 2.559 180.201 177.584 0.097 0.000 1.202 154 A CA 2.361 54.450 52.037 0.087 0.000 0.629 154 A CB -1.146 17.905 19.000 0.084 0.000 0.834 154 A HN 0.463 nan 8.150 nan 0.000 0.447 155 A N -0.502 122.413 122.820 0.158 0.000 1.986 155 A HA -0.237 4.088 4.320 0.009 0.000 0.220 155 A C 1.750 179.406 177.584 0.119 0.000 1.171 155 A CA 2.042 54.179 52.037 0.167 0.000 0.640 155 A CB -0.643 18.554 19.000 0.327 0.000 0.811 155 A HN 0.560 nan 8.150 nan 0.000 0.451 156 D N -0.520 119.944 120.400 0.108 0.000 2.123 156 D HA -0.088 4.557 4.640 0.009 0.000 0.200 156 D C 1.937 178.271 176.300 0.056 0.000 0.976 156 D CA 1.173 55.219 54.000 0.076 0.000 0.831 156 D CB -0.312 40.519 40.800 0.051 0.000 0.974 156 D HN 0.487 nan 8.370 nan 0.000 0.469 157 M N 0.226 119.856 119.600 0.050 0.000 2.446 157 M HA -0.078 4.407 4.480 0.009 0.000 0.263 157 M C 1.906 178.225 176.300 0.031 0.000 1.066 157 M CA 0.791 56.114 55.300 0.038 0.000 1.087 157 M CB 0.135 32.758 32.600 0.038 0.000 1.406 157 M HN -0.019 nan 8.290 nan 0.000 0.459 158 A N 0.656 123.498 122.820 0.035 0.000 1.963 158 A HA 0.052 4.377 4.320 0.009 0.000 0.207 158 A C 0.742 178.328 177.584 0.004 0.000 1.243 158 A CA -0.135 51.914 52.037 0.019 0.000 0.728 158 A CB -0.157 18.857 19.000 0.023 0.000 0.895 158 A HN 0.469 nan 8.150 nan 0.000 0.467 159 K N 1.472 121.886 120.400 0.023 0.000 2.611 159 K HA 0.105 4.430 4.320 0.009 0.000 0.280 159 K C -2.487 174.090 176.600 -0.038 0.000 0.964 159 K CA -0.318 55.983 56.287 0.023 0.000 1.029 159 K CB -0.340 32.213 32.500 0.089 0.000 0.862 159 K HN 0.236 nan 8.250 nan 0.000 0.501 160 P HA 0.093 nan 4.420 nan 0.000 0.283 160 P C -0.666 176.590 177.300 -0.074 0.000 1.278 160 P CA -0.548 62.492 63.100 -0.101 0.000 0.834 160 P CB 0.710 32.217 31.700 -0.321 0.000 1.150 161 N N -1.619 117.075 118.700 -0.011 0.000 2.661 161 N HA -0.165 4.580 4.740 0.009 0.000 0.249 161 N C 0.334 175.822 175.510 -0.037 0.000 1.142 161 N CA 1.389 54.428 53.050 -0.019 0.000 0.727 161 N CB -1.331 37.142 38.487 -0.022 0.000 1.099 161 N HN 0.713 nan 8.380 nan 0.000 0.558 162 G N -0.391 108.388 108.800 -0.035 0.000 2.568 162 G HA2 0.685 4.650 3.960 0.009 0.000 0.293 162 G HA3 0.685 4.650 3.960 0.009 0.000 0.293 162 G C -0.569 174.305 174.900 -0.044 0.000 1.347 162 G CA -0.189 44.892 45.100 -0.031 0.000 1.039 162 G HN 0.568 nan 8.290 nan 0.000 0.523 163 I N -0.808 119.744 120.570 -0.030 0.000 2.702 163 I HA 0.498 4.674 4.170 0.009 0.000 0.287 163 I C -1.229 174.911 176.117 0.038 0.000 1.342 163 I CA -0.685 60.580 61.300 -0.059 0.000 1.063 163 I CB 1.680 39.552 38.000 -0.213 0.000 1.331 163 I HN 0.590 nan 8.210 nan 0.000 0.427 164 K N 5.904 126.335 120.400 0.053 0.000 2.480 164 K HA 0.859 5.184 4.320 0.009 0.000 0.258 164 K C -2.033 174.610 176.600 0.071 0.000 0.990 164 K CA -0.644 55.699 56.287 0.093 0.000 0.857 164 K CB 2.606 35.141 32.500 0.059 0.000 1.384 164 K HN 0.374 nan 8.250 nan 0.000 0.446 165 V N 3.010 122.949 119.914 0.042 0.000 2.709 165 V HA 0.480 4.606 4.120 0.009 0.000 0.308 165 V C -0.733 175.284 176.094 -0.128 0.000 1.062 165 V CA -0.799 61.453 62.300 -0.081 0.000 0.901 165 V CB 1.805 33.569 31.823 -0.097 0.000 1.003 165 V HN 0.656 nan 8.190 nan 0.000 0.425 166 I N 3.969 124.414 120.570 -0.209 0.000 2.390 166 I HA 0.354 4.529 4.170 0.009 0.000 0.283 166 I C -0.614 175.371 176.117 -0.221 0.000 1.016 166 I CA -0.581 60.629 61.300 -0.150 0.000 1.151 166 I CB 1.637 39.600 38.000 -0.062 0.000 1.293 166 I HN 0.749 nan 8.210 nan 0.000 0.458 167 D N 3.351 123.692 120.400 -0.098 0.000 2.339 167 D HA 0.097 4.743 4.640 0.009 0.000 0.245 167 D C 0.496 176.824 176.300 0.046 0.000 1.115 167 D CA -0.511 53.555 54.000 0.111 0.000 0.917 167 D CB 0.748 41.642 40.800 0.157 0.000 1.192 167 D HN 0.369 nan 8.370 nan 0.000 0.428 168 D N -0.264 120.206 120.400 0.118 0.000 2.280 168 D HA -0.234 4.412 4.640 0.009 0.000 0.206 168 D C 1.408 177.674 176.300 -0.057 0.000 0.988 168 D CA 1.319 55.318 54.000 -0.003 0.000 0.886 168 D CB 0.006 40.817 40.800 0.019 0.000 0.914 168 D HN 0.731 nan 8.370 nan 0.000 0.473 169 E N 0.490 120.674 120.200 -0.026 0.000 2.051 169 E HA -0.162 4.194 4.350 0.009 0.000 0.189 169 E C 1.862 178.424 176.600 -0.065 0.000 0.979 169 E CA 0.570 56.947 56.400 -0.038 0.000 0.803 169 E CB 0.052 29.743 29.700 -0.015 0.000 0.761 169 E HN 0.245 nan 8.360 nan 0.000 0.451 170 E N -0.007 120.152 120.200 -0.068 0.000 2.268 170 E HA -0.130 4.225 4.350 0.009 0.000 0.195 170 E C 1.934 178.448 176.600 -0.142 0.000 0.995 170 E CA 0.788 57.141 56.400 -0.077 0.000 0.836 170 E CB 0.299 29.963 29.700 -0.059 0.000 0.763 170 E HN 0.187 nan 8.360 nan 0.000 0.491 171 V N 1.146 120.910 119.914 -0.249 0.000 2.307 171 V HA -0.240 3.886 4.120 0.009 0.000 0.245 171 V C 2.158 178.084 176.094 -0.278 0.000 1.045 171 V CA 1.699 63.704 62.300 -0.492 0.000 1.024 171 V CB -0.453 30.951 31.823 -0.698 0.000 0.651 171 V HN 0.177 nan 8.190 nan 0.000 0.449 172 K N 0.065 120.364 120.400 -0.168 0.000 2.152 172 K HA -0.209 4.116 4.320 0.009 0.000 0.206 172 K C 2.384 178.950 176.600 -0.056 0.000 1.048 172 K CA 1.565 57.799 56.287 -0.089 0.000 0.933 172 K CB -0.214 32.249 32.500 -0.061 0.000 0.721 172 K HN 0.375 nan 8.250 nan 0.000 0.447 173 R N 1.281 121.747 120.500 -0.057 0.000 2.055 173 R HA -0.051 4.294 4.340 0.009 0.000 0.228 173 R C 2.334 178.628 176.300 -0.010 0.000 1.143 173 R CA 0.978 57.061 56.100 -0.028 0.000 0.945 173 R CB -0.274 30.010 30.300 -0.026 0.000 0.841 173 R HN 0.071 nan 8.270 nan 0.000 0.429 174 L N 0.812 122.031 121.223 -0.006 0.000 2.081 174 L HA -0.215 4.131 4.340 0.009 0.000 0.212 174 L C 2.448 179.365 176.870 0.077 0.000 1.080 174 L CA 1.281 56.154 54.840 0.054 0.000 0.754 174 L CB -0.381 41.754 42.059 0.126 0.000 0.893 174 L HN 0.335 nan 8.230 nan 0.000 0.433 175 I N -0.707 119.900 120.570 0.063 0.000 2.530 175 I HA -0.287 3.889 4.170 0.009 0.000 0.257 175 I C 2.557 178.695 176.117 0.034 0.000 1.179 175 I CA 1.261 62.605 61.300 0.073 0.000 1.440 175 I CB -0.254 37.774 38.000 0.046 0.000 1.087 175 I HN 0.283 nan 8.210 nan 0.000 0.440 176 R N -0.067 120.444 120.500 0.018 0.000 2.195 176 R HA 0.057 4.402 4.340 0.009 0.000 0.197 176 R C 1.705 178.011 176.300 0.010 0.000 0.990 176 R CA 0.524 56.630 56.100 0.010 0.000 1.048 176 R CB 0.246 30.547 30.300 0.002 0.000 0.997 176 R HN 0.362 nan 8.270 nan 0.000 0.502 177 E N 0.269 120.477 120.200 0.013 0.000 2.372 177 E HA 0.032 4.388 4.350 0.009 0.000 0.201 177 E C -0.123 176.486 176.600 0.015 0.000 0.938 177 E CA -0.269 56.138 56.400 0.012 0.000 0.944 177 E CB 0.385 30.090 29.700 0.009 0.000 0.937 177 E HN -0.056 nan 8.360 nan 0.000 0.495 178 L N 2.969 124.207 121.223 0.026 0.000 2.499 178 L HA 0.013 4.358 4.340 0.009 0.000 0.273 178 L C 0.110 176.986 176.870 0.009 0.000 1.195 178 L CA 0.260 55.115 54.840 0.024 0.000 0.882 178 L CB 0.408 42.494 42.059 0.046 0.000 1.133 178 L HN -0.101 nan 8.230 nan 0.000 0.483 179 D N 4.019 124.421 120.400 0.003 0.000 2.493 179 D HA -0.115 4.531 4.640 0.009 0.000 0.240 179 D C 1.258 177.550 176.300 -0.013 0.000 1.142 179 D CA 0.363 54.360 54.000 -0.004 0.000 0.872 179 D CB 0.735 41.533 40.800 -0.003 0.000 1.173 179 D HN 0.739 nan 8.370 nan 0.000 0.467 180 I N 3.469 124.029 120.570 -0.017 0.000 2.394 180 I HA -0.240 3.935 4.170 0.009 0.000 0.251 180 I C 2.056 178.156 176.117 -0.029 0.000 1.136 180 I CA 0.895 62.177 61.300 -0.029 0.000 1.425 180 I CB 0.093 38.078 38.000 -0.026 0.000 1.079 180 I HN 0.517 nan 8.210 nan 0.000 0.425 181 A N -0.287 122.522 122.820 -0.019 0.000 2.121 181 A HA -0.203 4.122 4.320 0.009 0.000 0.218 181 A C 1.652 179.224 177.584 -0.021 0.000 1.154 181 A CA 1.565 53.592 52.037 -0.016 0.000 0.679 181 A CB -0.439 18.555 19.000 -0.011 0.000 0.795 181 A HN 0.397 nan 8.150 nan 0.000 0.458 182 D N -0.495 119.890 120.400 -0.026 0.000 2.349 182 D HA 0.096 4.742 4.640 0.009 0.000 0.224 182 D C 0.203 176.468 176.300 -0.057 0.000 1.029 182 D CA 0.261 54.243 54.000 -0.030 0.000 0.879 182 D CB 0.066 40.854 40.800 -0.020 0.000 0.906 182 D HN 0.173 nan 8.370 nan 0.000 0.528 183 V N 2.497 122.369 119.914 -0.071 0.000 2.508 183 V HA 0.133 4.258 4.120 0.009 0.000 0.281 183 V C -1.965 174.088 176.094 -0.068 0.000 1.041 183 V CA -1.547 60.682 62.300 -0.118 0.000 1.016 183 V CB 0.980 32.713 31.823 -0.150 0.000 0.984 183 V HN -0.081 nan 8.190 nan 0.000 0.478 184 P HA 0.119 nan 4.420 nan 0.000 0.264 184 P C 1.016 178.326 177.300 0.017 0.000 1.179 184 P CA 1.603 64.670 63.100 -0.054 0.000 0.763 184 P CB 0.431 32.068 31.700 -0.106 0.000 0.806 185 G N 2.165 110.949 108.800 -0.026 0.000 2.179 185 G HA2 -0.209 3.757 3.960 0.009 0.000 0.260 185 G HA3 -0.209 3.757 3.960 0.009 0.000 0.260 185 G C 0.082 174.979 174.900 -0.005 0.000 0.977 185 G CA -0.381 44.687 45.100 -0.053 0.000 0.641 185 G HN 0.485 nan 8.290 nan 0.000 0.533 186 I N 2.410 122.992 120.570 0.020 0.000 2.337 186 I HA 0.517 4.692 4.170 0.009 0.000 0.285 186 I C 1.241 177.356 176.117 -0.002 0.000 1.041 186 I CA -0.348 60.963 61.300 0.019 0.000 1.199 186 I CB 0.191 38.206 38.000 0.026 0.000 1.370 186 I HN 0.142 nan 8.210 nan 0.000 0.470 187 G N 4.827 113.623 108.800 -0.007 0.000 2.525 187 G HA2 0.211 4.176 3.960 0.009 0.000 0.287 187 G HA3 0.211 4.176 3.960 0.009 0.000 0.287 187 G C 0.736 175.631 174.900 -0.009 0.000 1.350 187 G CA -0.507 44.586 45.100 -0.011 0.000 1.039 187 G HN 0.640 nan 8.290 nan 0.000 0.513 188 N N -0.829 117.865 118.700 -0.010 0.000 2.104 188 N HA -0.138 4.608 4.740 0.009 0.000 0.190 188 N C 2.164 177.668 175.510 -0.009 0.000 1.024 188 N CA 0.847 53.891 53.050 -0.009 0.000 0.853 188 N CB -0.048 38.434 38.487 -0.009 0.000 1.008 188 N HN 0.360 nan 8.380 nan 0.000 0.424 189 I N 0.766 121.329 120.570 -0.011 0.000 2.394 189 I HA -0.186 3.990 4.170 0.009 0.000 0.251 189 I C 1.717 177.827 176.117 -0.011 0.000 1.136 189 I CA 1.079 62.372 61.300 -0.011 0.000 1.425 189 I CB -0.316 37.676 38.000 -0.013 0.000 1.079 189 I HN 0.187 nan 8.210 nan 0.000 0.425 190 T N 0.388 114.937 114.554 -0.009 0.000 3.035 190 T HA 0.112 4.467 4.350 0.009 0.000 0.259 190 T C 2.046 176.743 174.700 -0.005 0.000 1.078 190 T CA 0.894 62.991 62.100 -0.006 0.000 1.132 190 T CB 0.051 68.920 68.868 0.002 0.000 0.900 190 T HN 0.394 nan 8.240 nan 0.000 0.480 191 A N 1.751 124.567 122.820 -0.006 0.000 1.877 191 A HA -0.106 4.219 4.320 0.009 0.000 0.216 191 A C 2.193 179.772 177.584 -0.008 0.000 1.186 191 A CA 1.809 53.842 52.037 -0.007 0.000 0.620 191 A CB -0.569 18.427 19.000 -0.008 0.000 0.822 191 A HN 0.398 nan 8.150 nan 0.000 0.443 192 E N 0.409 120.604 120.200 -0.009 0.000 2.012 192 E HA -0.186 4.169 4.350 0.009 0.000 0.197 192 E C 1.892 178.486 176.600 -0.010 0.000 1.007 192 E CA 1.916 58.311 56.400 -0.009 0.000 0.816 192 E CB -0.299 29.395 29.700 -0.009 0.000 0.762 192 E HN 0.566 nan 8.360 nan 0.000 0.451 193 K N -0.189 120.204 120.400 -0.012 0.000 2.293 193 K HA -0.160 4.165 4.320 0.009 0.000 0.204 193 K C 2.115 178.706 176.600 -0.015 0.000 1.045 193 K CA 1.110 57.389 56.287 -0.015 0.000 0.933 193 K CB -0.195 32.295 32.500 -0.017 0.000 0.736 193 K HN 0.239 nan 8.250 nan 0.000 0.463 194 L N 0.410 121.626 121.223 -0.012 0.000 2.209 194 L HA -0.066 4.279 4.340 0.009 0.000 0.207 194 L C 2.460 179.324 176.870 -0.011 0.000 1.094 194 L CA 0.737 55.570 54.840 -0.012 0.000 0.790 194 L CB -0.122 41.931 42.059 -0.010 0.000 0.932 194 L HN 0.110 nan 8.230 nan 0.000 0.447 195 K N 0.734 121.129 120.400 -0.009 0.000 2.296 195 K HA -0.149 4.176 4.320 0.009 0.000 0.200 195 K C 1.889 178.485 176.600 -0.008 0.000 1.048 195 K CA 0.879 57.162 56.287 -0.008 0.000 0.966 195 K CB 0.237 32.733 32.500 -0.007 0.000 0.754 195 K HN 0.057 nan 8.250 nan 0.000 0.466 196 K N 0.503 120.897 120.400 -0.010 0.000 2.525 196 K HA 0.065 4.390 4.320 0.009 0.000 0.192 196 K C 1.129 177.722 176.600 -0.011 0.000 1.029 196 K CA 0.331 56.612 56.287 -0.010 0.000 1.029 196 K CB 0.274 32.767 32.500 -0.012 0.000 0.814 196 K HN 0.188 nan 8.250 nan 0.000 0.503 197 L N -1.667 119.549 121.223 -0.012 0.000 2.858 197 L HA 0.246 4.591 4.340 0.009 0.000 0.251 197 L C 1.012 177.877 176.870 -0.008 0.000 1.149 197 L CA 0.268 55.101 54.840 -0.012 0.000 0.955 197 L CB 0.902 42.952 42.059 -0.016 0.000 1.289 197 L HN 0.328 nan 8.230 nan 0.000 0.542 198 G N 1.236 110.032 108.800 -0.007 0.000 2.176 198 G HA2 -0.283 3.683 3.960 0.009 0.000 0.253 198 G HA3 -0.283 3.683 3.960 0.009 0.000 0.253 198 G C 0.330 175.228 174.900 -0.004 0.000 0.979 198 G CA -0.168 44.929 45.100 -0.005 0.000 0.641 198 G HN 0.275 nan 8.290 nan 0.000 0.530 199 I N 1.838 122.404 120.570 -0.006 0.000 2.421 199 I HA 0.188 4.363 4.170 0.009 0.000 0.291 199 I C 0.803 176.916 176.117 -0.006 0.000 1.089 199 I CA -0.213 61.084 61.300 -0.005 0.000 1.354 199 I CB 0.506 38.502 38.000 -0.006 0.000 1.413 199 I HN 0.081 nan 8.210 nan 0.000 0.513 200 N N 5.363 124.060 118.700 -0.005 0.000 2.257 200 N HA 0.150 4.895 4.740 0.009 0.000 0.200 200 N C 0.137 175.644 175.510 -0.006 0.000 1.163 200 N CA 0.117 53.164 53.050 -0.005 0.000 0.891 200 N CB 0.975 39.460 38.487 -0.003 0.000 1.067 200 N HN 0.482 nan 8.380 nan 0.000 0.497 201 K N 0.307 120.704 120.400 -0.004 0.000 2.409 201 K HA 0.400 4.725 4.320 0.009 0.000 0.252 201 K C 1.212 177.808 176.600 -0.007 0.000 1.036 201 K CA -0.716 55.569 56.287 -0.003 0.000 0.871 201 K CB 1.434 33.935 32.500 0.003 0.000 1.374 201 K HN -0.204 nan 8.250 nan 0.000 0.459 202 L N 0.839 122.059 121.223 -0.005 0.000 1.989 202 L HA -0.206 4.139 4.340 0.009 0.000 0.211 202 L C 2.441 179.310 176.870 -0.002 0.000 1.071 202 L CA 1.294 56.127 54.840 -0.013 0.000 0.749 202 L CB -0.428 41.633 42.059 0.003 0.000 0.890 202 L HN 0.496 nan 8.230 nan 0.000 0.431 203 V N 0.631 120.550 119.914 0.008 0.000 2.250 203 V HA -0.408 3.718 4.120 0.009 0.000 0.253 203 V C 1.962 178.061 176.094 0.009 0.000 1.065 203 V CA 2.732 65.037 62.300 0.009 0.000 1.039 203 V CB -0.491 31.337 31.823 0.008 0.000 0.647 203 V HN 0.540 nan 8.190 nan 0.000 0.446 204 D N 0.308 120.712 120.400 0.006 0.000 2.244 204 D HA -0.218 4.427 4.640 0.009 0.000 0.197 204 D C 2.266 178.573 176.300 0.011 0.000 1.006 204 D CA 2.115 56.119 54.000 0.006 0.000 0.888 204 D CB -0.676 40.125 40.800 0.002 0.000 0.912 204 D HN 0.796 nan 8.370 nan 0.000 0.452 205 T N -1.810 112.750 114.554 0.011 0.000 3.007 205 T HA -0.062 4.293 4.350 0.009 0.000 0.270 205 T C 1.982 176.706 174.700 0.040 0.000 1.107 205 T CA 0.473 62.587 62.100 0.023 0.000 1.118 205 T CB -0.373 68.507 68.868 0.021 0.000 0.889 205 T HN 0.203 nan 8.240 nan 0.000 0.506 206 L N 1.715 122.956 121.223 0.031 0.000 2.313 206 L HA 0.084 4.429 4.340 0.009 0.000 0.214 206 L C 2.711 179.601 176.870 0.033 0.000 1.119 206 L CA 1.138 55.998 54.840 0.034 0.000 0.809 206 L CB -0.361 41.712 42.059 0.022 0.000 0.933 206 L HN 0.464 nan 8.230 nan 0.000 0.449 207 S N -1.084 114.632 115.700 0.027 0.000 2.605 207 S HA 0.182 4.657 4.470 0.009 0.000 0.217 207 S C 0.406 175.022 174.600 0.026 0.000 0.958 207 S CA -0.449 57.765 58.200 0.023 0.000 0.919 207 S CB -0.153 63.056 63.200 0.015 0.000 0.780 207 S HN 0.283 nan 8.310 nan 0.000 0.507 208 I N 1.053 121.644 120.570 0.035 0.000 2.648 208 I HA 0.425 4.601 4.170 0.009 0.000 0.304 208 I C -0.187 175.964 176.117 0.056 0.000 1.009 208 I CA -0.949 60.371 61.300 0.033 0.000 1.114 208 I CB 1.988 40.000 38.000 0.020 0.000 1.293 208 I HN 0.144 nan 8.210 nan 0.000 0.449 209 E N 4.334 124.561 120.200 0.045 0.000 2.415 209 E HA -0.106 4.249 4.350 0.009 0.000 0.263 209 E C -0.022 176.632 176.600 0.090 0.000 0.995 209 E CA 0.141 56.582 56.400 0.068 0.000 0.915 209 E CB 0.674 30.397 29.700 0.038 0.000 0.951 209 E HN 0.589 nan 8.360 nan 0.000 0.449 210 F N 4.886 124.838 119.950 0.004 0.000 2.113 210 F HA -0.160 4.372 4.527 0.009 0.000 0.297 210 F C 1.501 177.305 175.800 0.006 0.000 1.103 210 F CA 1.632 59.636 58.000 0.006 0.000 1.248 210 F CB 0.162 39.166 39.000 0.007 0.000 0.999 210 F HN 0.585 nan 8.300 nan 0.000 0.475 211 D N 0.328 120.707 120.400 -0.034 0.000 2.351 211 D HA -0.166 4.479 4.640 0.009 0.000 0.216 211 D C 2.059 178.255 176.300 -0.175 0.000 0.968 211 D CA 0.724 54.640 54.000 -0.140 0.000 0.899 211 D CB -0.201 40.612 40.800 0.022 0.000 0.907 211 D HN 0.410 nan 8.370 nan 0.000 0.514 212 K N 0.338 120.657 120.400 -0.134 0.000 2.021 212 K HA -0.086 4.239 4.320 0.009 0.000 0.205 212 K C 2.120 178.630 176.600 -0.151 0.000 1.047 212 K CA 0.127 56.352 56.287 -0.104 0.000 0.943 212 K CB -0.075 32.393 32.500 -0.053 0.000 0.725 212 K HN -0.044 nan 8.250 nan 0.000 0.439 213 L N 2.556 123.664 121.223 -0.191 0.000 1.971 213 L HA -0.235 4.110 4.340 0.009 0.000 0.215 213 L C 2.399 179.114 176.870 -0.257 0.000 1.072 213 L CA 2.087 56.812 54.840 -0.192 0.000 0.758 213 L CB -0.710 41.244 42.059 -0.176 0.000 0.889 213 L HN 0.174 nan 8.230 nan 0.000 0.433 214 K N -0.998 119.113 120.400 -0.481 0.000 2.127 214 K HA -0.200 4.125 4.320 0.009 0.000 0.208 214 K C 1.845 178.316 176.600 -0.215 0.000 1.047 214 K CA 1.720 57.754 56.287 -0.422 0.000 0.927 214 K CB -0.717 31.391 32.500 -0.654 0.000 0.716 214 K HN 0.524 nan 8.250 nan 0.000 0.450 215 G N 0.497 109.187 108.800 -0.184 0.000 2.484 215 G HA2 -0.186 3.779 3.960 0.009 0.000 0.218 215 G HA3 -0.186 3.779 3.960 0.009 0.000 0.218 215 G C 1.280 176.132 174.900 -0.080 0.000 1.130 215 G CA 0.708 45.744 45.100 -0.107 0.000 0.784 215 G HN 0.346 nan 8.290 nan 0.000 0.543 216 M N 0.625 120.173 119.600 -0.087 0.000 2.429 216 M HA 0.329 4.814 4.480 0.009 0.000 0.265 216 M C 1.847 178.116 176.300 -0.051 0.000 1.120 216 M CA 0.933 56.197 55.300 -0.060 0.000 1.173 216 M CB 0.077 32.643 32.600 -0.056 0.000 1.343 216 M HN 0.265 nan 8.290 nan 0.000 0.464 217 I N -2.174 118.361 120.570 -0.059 0.000 3.947 217 I HA 0.602 4.777 4.170 0.009 0.000 0.327 217 I C 0.434 176.531 176.117 -0.035 0.000 1.519 217 I CA -0.142 61.136 61.300 -0.037 0.000 1.122 217 I CB -0.346 37.641 38.000 -0.022 0.000 1.146 217 I HN 0.346 nan 8.210 nan 0.000 0.442 218 G N 2.096 110.864 108.800 -0.053 0.000 2.716 218 G HA2 -0.253 3.712 3.960 0.009 0.000 0.686 218 G HA3 -0.253 3.712 3.960 0.009 0.000 0.686 218 G C 0.200 175.078 174.900 -0.037 0.000 1.337 218 G CA 0.245 45.321 45.100 -0.040 0.000 0.829 218 G HN 0.599 nan 8.290 nan 0.000 0.599 219 E N 0.836 121.027 120.200 -0.015 0.000 2.038 219 E HA -0.117 4.238 4.350 0.009 0.000 0.195 219 E C 2.857 179.524 176.600 0.111 0.000 1.000 219 E CA 2.242 58.672 56.400 0.049 0.000 0.803 219 E CB -0.259 29.494 29.700 0.088 0.000 0.750 219 E HN 1.215 nan 8.360 nan 0.000 0.448 220 A N 1.047 123.913 122.820 0.077 0.000 1.865 220 A HA -0.249 4.076 4.320 0.009 0.000 0.217 220 A C 2.131 179.788 177.584 0.122 0.000 1.191 220 A CA 2.071 54.159 52.037 0.085 0.000 0.623 220 A CB -0.515 18.504 19.000 0.033 0.000 0.826 220 A HN 0.187 nan 8.150 nan 0.000 0.444 221 K N -0.615 119.840 120.400 0.092 0.000 2.148 221 K HA 0.046 4.371 4.320 0.009 0.000 0.204 221 K C 2.232 178.935 176.600 0.172 0.000 1.050 221 K CA 0.893 57.267 56.287 0.146 0.000 0.942 221 K CB -0.276 32.274 32.500 0.083 0.000 0.724 221 K HN 0.465 nan 8.250 nan 0.000 0.446 222 A N 1.711 124.600 122.820 0.115 0.000 1.865 222 A HA -0.238 4.088 4.320 0.009 0.000 0.217 222 A C 1.838 179.572 177.584 0.250 0.000 1.191 222 A CA 1.714 53.821 52.037 0.117 0.000 0.623 222 A CB -0.347 18.636 19.000 -0.029 0.000 0.826 222 A HN 0.188 nan 8.150 nan 0.000 0.444 223 K N -1.753 118.831 120.400 0.307 0.000 2.057 223 K HA -0.171 4.154 4.320 0.009 0.000 0.207 223 K C 2.022 178.754 176.600 0.221 0.000 1.049 223 K CA 1.655 58.100 56.287 0.262 0.000 0.931 223 K CB -0.450 32.176 32.500 0.211 0.000 0.714 223 K HN 0.601 nan 8.250 nan 0.000 0.440 224 Y N 2.097 122.459 120.300 0.104 0.000 2.151 224 Y HA -0.236 4.320 4.550 0.009 0.000 0.284 224 Y C 1.752 177.695 175.900 0.072 0.000 1.166 224 Y CA 1.412 59.571 58.100 0.098 0.000 1.163 224 Y CB -0.355 38.143 38.460 0.063 0.000 0.974 224 Y HN -0.059 nan 8.280 nan 0.000 0.511 225 L N -0.587 120.584 121.223 -0.087 0.000 2.044 225 L HA -0.194 4.151 4.340 0.009 0.000 0.205 225 L C 2.550 179.362 176.870 -0.096 0.000 1.075 225 L CA 1.377 56.090 54.840 -0.211 0.000 0.747 225 L CB -0.594 41.420 42.059 -0.074 0.000 0.903 225 L HN 0.214 nan 8.230 nan 0.000 0.435 226 I N 0.098 120.680 120.570 0.020 0.000 2.194 226 I HA -0.341 3.834 4.170 0.009 0.000 0.246 226 I C 2.797 178.929 176.117 0.024 0.000 1.093 226 I CA 1.758 63.084 61.300 0.043 0.000 1.355 226 I CB -0.352 37.706 38.000 0.097 0.000 1.046 226 I HN 0.399 nan 8.210 nan 0.000 0.413 227 S N 0.996 116.718 115.700 0.036 0.000 2.399 227 S HA -0.135 4.341 4.470 0.009 0.000 0.231 227 S C 1.925 176.568 174.600 0.072 0.000 1.022 227 S CA 0.937 59.177 58.200 0.067 0.000 0.983 227 S CB -0.699 62.579 63.200 0.129 0.000 0.803 227 S HN 0.417 nan 8.310 nan 0.000 0.480 228 L N 1.245 122.453 121.223 -0.026 0.000 2.095 228 L HA 0.126 4.471 4.340 0.009 0.000 0.204 228 L C 3.182 180.078 176.870 0.043 0.000 1.080 228 L CA 0.917 55.741 54.840 -0.027 0.000 0.759 228 L CB -0.829 41.055 42.059 -0.292 0.000 0.914 228 L HN 0.423 nan 8.230 nan 0.000 0.439 229 A N 0.479 123.299 122.820 -0.001 0.000 1.948 229 A HA -0.238 4.087 4.320 0.009 0.000 0.220 229 A C 2.262 179.866 177.584 0.033 0.000 1.177 229 A CA 1.756 53.805 52.037 0.020 0.000 0.636 229 A CB -0.536 18.468 19.000 0.007 0.000 0.815 229 A HN 0.398 nan 8.150 nan 0.000 0.449 230 R N -0.973 119.549 120.500 0.035 0.000 2.313 230 R HA 0.029 4.375 4.340 0.009 0.000 0.199 230 R C 0.118 176.444 176.300 0.043 0.000 0.958 230 R CA 0.515 56.634 56.100 0.032 0.000 1.047 230 R CB -0.077 30.238 30.300 0.026 0.000 0.955 230 R HN 0.518 nan 8.270 nan 0.000 0.481 231 D N 1.489 121.933 120.400 0.073 0.000 2.723 231 D HA -0.191 4.454 4.640 0.009 0.000 0.236 231 D C -0.241 176.116 176.300 0.095 0.000 1.138 231 D CA 0.865 54.919 54.000 0.091 0.000 0.676 231 D CB -0.804 40.010 40.800 0.023 0.000 1.069 231 D HN 0.457 nan 8.370 nan 0.000 0.430 232 E N -0.564 119.702 120.200 0.109 0.000 2.501 232 E HA 0.025 4.380 4.350 0.009 0.000 0.200 232 E C -0.089 176.577 176.600 0.110 0.000 1.016 232 E CA -0.434 56.015 56.400 0.081 0.000 0.921 232 E CB 0.428 30.156 29.700 0.047 0.000 1.034 232 E HN 0.381 nan 8.360 nan 0.000 0.468 233 Y N 1.656 121.985 120.300 0.047 0.000 2.393 233 Y HA 0.212 4.767 4.550 0.009 0.000 0.338 233 Y C -0.466 175.467 175.900 0.056 0.000 1.029 233 Y CA 0.049 58.179 58.100 0.050 0.000 1.239 233 Y CB 0.371 38.861 38.460 0.050 0.000 1.170 233 Y HN -0.142 nan 8.280 nan 0.000 0.515 234 N N 5.288 123.778 118.700 -0.349 0.000 2.503 234 N HA 0.171 4.916 4.740 0.009 0.000 0.287 234 N C -2.038 173.203 175.510 -0.449 0.000 1.096 234 N CA -0.415 52.494 53.050 -0.234 0.000 0.936 234 N CB 1.617 40.054 38.487 -0.083 0.000 1.570 234 N HN 0.679 nan 8.380 nan 0.000 0.504 235 E N 2.862 122.816 120.200 -0.409 0.000 2.265 235 E HA 0.336 4.692 4.350 0.009 0.000 0.262 235 E C -2.426 174.082 176.600 -0.153 0.000 0.889 235 E CA -1.437 54.761 56.400 -0.337 0.000 0.789 235 E CB 2.782 32.222 29.700 -0.434 0.000 1.221 235 E HN 0.395 nan 8.360 nan 0.000 0.414 236 P HA 0.080 nan 4.420 nan 0.000 0.266 236 P C -0.053 177.221 177.300 -0.042 0.000 1.195 236 P CA -0.340 62.729 63.100 -0.052 0.000 0.768 236 P CB 0.723 32.400 31.700 -0.039 0.000 0.838 237 I N 3.934 124.498 120.570 -0.009 0.000 2.452 237 I HA 0.147 4.323 4.170 0.009 0.000 0.287 237 I C 1.386 177.521 176.117 0.030 0.000 1.079 237 I CA 0.271 61.581 61.300 0.017 0.000 1.387 237 I CB -0.196 37.847 38.000 0.071 0.000 1.404 237 I HN 0.405 nan 8.210 nan 0.000 0.522 238 R N 2.683 123.201 120.500 0.032 0.000 2.854 238 R HA 0.698 5.043 4.340 0.009 0.000 0.271 238 R C -0.722 175.608 176.300 0.052 0.000 0.994 238 R CA -0.859 55.261 56.100 0.033 0.000 0.945 238 R CB 0.662 30.971 30.300 0.015 0.000 1.194 238 R HN 0.337 nan 8.270 nan 0.000 0.476 239 T N 1.932 116.514 114.554 0.047 0.000 2.853 239 T HA 0.084 4.440 4.350 0.009 0.000 0.298 239 T C -0.078 174.652 174.700 0.049 0.000 0.978 239 T CA -0.013 62.117 62.100 0.051 0.000 1.152 239 T CB 0.228 69.121 68.868 0.041 0.000 0.914 239 T HN 0.316 nan 8.240 nan 0.000 0.539 240 R N 2.775 123.309 120.500 0.057 0.000 2.265 240 R HA 0.483 4.828 4.340 0.009 0.000 0.319 240 R C -1.142 175.189 176.300 0.052 0.000 1.006 240 R CA -0.490 55.643 56.100 0.055 0.000 0.880 240 R CB 0.654 30.993 30.300 0.065 0.000 1.077 240 R HN 0.404 nan 8.270 nan 0.000 0.454 241 V N 5.329 125.277 119.914 0.056 0.000 2.370 241 V HA 0.314 4.439 4.120 0.009 0.000 0.283 241 V C 0.420 176.568 176.094 0.091 0.000 1.023 241 V CA -0.816 61.524 62.300 0.066 0.000 0.857 241 V CB 1.300 33.167 31.823 0.072 0.000 0.985 241 V HN 0.741 nan 8.190 nan 0.000 0.443 242 R N 3.397 123.955 120.500 0.096 0.000 2.502 242 R HA 0.071 4.416 4.340 0.009 0.000 0.292 242 R C 0.801 177.253 176.300 0.252 0.000 0.998 242 R CA 0.357 56.537 56.100 0.134 0.000 1.056 242 R CB 0.345 30.712 30.300 0.111 0.000 0.939 242 R HN 0.652 nan 8.270 nan 0.000 0.411 243 K N 1.217 121.731 120.400 0.191 0.000 2.374 243 K HA 0.057 4.382 4.320 0.009 0.000 0.196 243 K C -0.376 176.234 176.600 0.016 0.000 1.023 243 K CA 0.246 56.620 56.287 0.145 0.000 1.103 243 K CB 0.579 33.095 32.500 0.027 0.000 0.848 243 K HN 0.685 nan 8.250 nan 0.000 0.528 244 S N -0.156 115.647 115.700 0.171 0.000 2.558 244 S HA 0.511 4.986 4.470 0.009 0.000 0.277 244 S C -1.072 173.682 174.600 0.258 0.000 1.143 244 S CA -1.070 57.199 58.200 0.114 0.000 0.865 244 S CB 1.231 64.416 63.200 -0.026 0.000 1.102 244 S HN 0.042 nan 8.310 nan 0.000 0.454 245 I N 1.347 122.109 120.570 0.321 0.000 2.686 245 I HA 0.818 4.994 4.170 0.009 0.000 0.295 245 I C 0.480 176.719 176.117 0.203 0.000 1.114 245 I CA -0.629 60.817 61.300 0.243 0.000 1.038 245 I CB 2.286 40.431 38.000 0.242 0.000 1.238 245 I HN 1.079 nan 8.210 nan 0.000 0.420 246 G N 3.369 112.248 108.800 0.131 0.000 2.706 246 G HA2 0.807 4.773 3.960 0.009 0.000 0.307 246 G HA3 0.807 4.773 3.960 0.009 0.000 0.307 246 G C -1.884 173.068 174.900 0.086 0.000 1.307 246 G CA -0.583 44.566 45.100 0.082 0.000 0.790 246 G HN 0.599 nan 8.290 nan 0.000 0.503 247 R N -1.089 119.445 120.500 0.057 0.000 2.664 247 R HA 0.631 4.976 4.340 0.009 0.000 0.260 247 R C -2.255 174.067 176.300 0.037 0.000 1.062 247 R CA -0.691 55.448 56.100 0.066 0.000 0.902 247 R CB 1.438 31.801 30.300 0.105 0.000 1.258 247 R HN 0.983 nan 8.270 nan 0.000 0.465 248 I N 5.142 125.731 120.570 0.032 0.000 2.607 248 I HA 0.623 4.798 4.170 0.009 0.000 0.290 248 I C -1.481 174.646 176.117 0.017 0.000 1.129 248 I CA -0.617 60.690 61.300 0.012 0.000 1.042 248 I CB 2.047 40.043 38.000 -0.006 0.000 1.242 248 I HN 0.645 nan 8.210 nan 0.000 0.421 249 V N 3.642 123.562 119.914 0.011 0.000 2.864 249 V HA 0.692 4.817 4.120 0.009 0.000 0.314 249 V C -0.112 175.946 176.094 -0.060 0.000 1.073 249 V CA -0.431 61.876 62.300 0.011 0.000 0.956 249 V CB 1.593 33.464 31.823 0.079 0.000 1.023 249 V HN 0.775 nan 8.190 nan 0.000 0.435 250 T N 5.548 120.066 114.554 -0.060 0.000 2.749 250 T HA 0.471 4.826 4.350 0.009 0.000 0.295 250 T C 0.131 174.704 174.700 -0.212 0.000 0.936 250 T CA -0.102 61.930 62.100 -0.114 0.000 1.060 250 T CB 0.447 69.277 68.868 -0.064 0.000 0.904 250 T HN 0.692 nan 8.240 nan 0.000 0.500 251 M N 2.753 122.114 119.600 -0.397 0.000 2.241 251 M HA 0.205 4.690 4.480 0.009 0.000 0.335 251 M C 1.768 177.918 176.300 -0.250 0.000 1.122 251 M CA -0.574 54.300 55.300 -0.710 0.000 1.164 251 M CB 0.678 32.761 32.600 -0.862 0.000 1.459 251 M HN 0.458 nan 8.290 nan 0.000 0.461 252 K N 2.021 122.381 120.400 -0.066 0.000 2.063 252 K HA -0.115 4.210 4.320 0.009 0.000 0.208 252 K C 0.344 176.957 176.600 0.021 0.000 1.048 252 K CA 1.618 57.936 56.287 0.052 0.000 0.928 252 K CB 0.191 32.778 32.500 0.144 0.000 0.713 252 K HN 0.691 nan 8.250 nan 0.000 0.442 253 R N 0.093 120.591 120.500 -0.003 0.000 2.604 253 R HA 0.311 4.657 4.340 0.009 0.000 0.281 253 R C -1.284 174.996 176.300 -0.033 0.000 1.020 253 R CA -0.804 55.296 56.100 0.000 0.000 0.899 253 R CB 0.738 31.057 30.300 0.031 0.000 1.205 253 R HN -0.147 nan 8.270 nan 0.000 0.450 254 N N 1.257 119.939 118.700 -0.029 0.000 2.292 254 N HA 0.077 4.823 4.740 0.009 0.000 0.242 254 N C -0.596 174.899 175.510 -0.025 0.000 1.243 254 N CA 0.766 53.794 53.050 -0.037 0.000 0.851 254 N CB 0.787 39.262 38.487 -0.020 0.000 1.093 254 N HN 0.720 nan 8.380 nan 0.000 0.450 255 S N 0.044 115.727 115.700 -0.030 0.000 2.643 255 S HA 0.556 5.032 4.470 0.009 0.000 0.266 255 S C -1.381 173.209 174.600 -0.016 0.000 1.130 255 S CA -0.933 57.259 58.200 -0.013 0.000 0.817 255 S CB 0.737 63.938 63.200 0.002 0.000 1.107 255 S HN 0.701 nan 8.310 nan 0.000 0.471 256 R N 1.139 121.635 120.500 -0.006 0.000 2.508 256 R HA 0.280 4.625 4.340 0.009 0.000 0.420 256 R C -0.497 175.803 176.300 -0.000 0.000 0.866 256 R CA -0.651 55.445 56.100 -0.007 0.000 1.103 256 R CB -0.339 29.956 30.300 -0.008 0.000 1.657 256 R HN 0.418 nan 8.270 nan 0.000 0.562 257 N N 2.512 121.215 118.700 0.006 0.000 2.469 257 N HA 0.022 4.767 4.740 0.009 0.000 0.239 257 N C 1.017 176.534 175.510 0.011 0.000 1.053 257 N CA -0.211 52.846 53.050 0.012 0.000 0.937 257 N CB 1.225 39.723 38.487 0.019 0.000 1.163 257 N HN 0.150 nan 8.380 nan 0.000 0.509 258 L N 4.076 125.303 121.223 0.007 0.000 2.030 258 L HA -0.224 4.121 4.340 0.009 0.000 0.222 258 L C 1.695 178.564 176.870 -0.002 0.000 1.082 258 L CA 1.994 56.834 54.840 -0.000 0.000 0.785 258 L CB -0.379 41.685 42.059 0.008 0.000 0.895 258 L HN 0.549 nan 8.230 nan 0.000 0.439 259 E N -0.575 119.634 120.200 0.015 0.000 2.338 259 E HA -0.234 4.121 4.350 0.009 0.000 0.197 259 E C 2.053 178.666 176.600 0.021 0.000 1.007 259 E CA 1.134 57.547 56.400 0.022 0.000 0.849 259 E CB -0.056 29.664 29.700 0.034 0.000 0.774 259 E HN 0.764 nan 8.360 nan 0.000 0.506 260 E N 0.183 120.403 120.200 0.033 0.000 2.250 260 E HA -0.012 4.343 4.350 0.009 0.000 0.192 260 E C 1.888 178.566 176.600 0.129 0.000 0.986 260 E CA 0.175 56.616 56.400 0.068 0.000 0.849 260 E CB 0.182 29.925 29.700 0.071 0.000 0.797 260 E HN 0.181 nan 8.360 nan 0.000 0.482 261 I N 0.534 121.151 120.570 0.077 0.000 2.585 261 I HA -0.122 4.053 4.170 0.009 0.000 0.254 261 I C 2.265 178.392 176.117 0.016 0.000 1.129 261 I CA 0.319 61.682 61.300 0.104 0.000 1.455 261 I CB -0.154 37.846 38.000 -0.000 0.000 1.111 261 I HN -0.021 nan 8.210 nan 0.000 0.433 262 K N 1.210 121.516 120.400 -0.156 0.000 2.030 262 K HA -0.235 4.091 4.320 0.009 0.000 0.222 262 K C -0.307 175.945 176.600 -0.580 0.000 1.056 262 K CA 2.343 58.324 56.287 -0.511 0.000 0.957 262 K CB -1.611 30.652 32.500 -0.395 0.000 0.727 262 K HN 0.212 nan 8.250 nan 0.000 0.452 263 P HA -0.209 nan 4.420 nan 0.000 0.218 263 P C 0.986 178.198 177.300 -0.145 0.000 1.154 263 P CA 1.626 64.651 63.100 -0.125 0.000 0.872 263 P CB -0.096 31.461 31.700 -0.239 0.000 0.790 264 Y N -1.494 118.758 120.300 -0.081 0.000 2.153 264 Y HA -0.101 4.454 4.550 0.007 0.000 0.289 264 Y C 2.364 178.217 175.900 -0.079 0.000 1.127 264 Y CA 0.733 58.801 58.100 -0.052 0.000 1.131 264 Y CB -1.422 37.003 38.460 -0.057 0.000 0.995 264 Y HN -0.155 nan 8.280 nan 0.000 0.505 265 L N -0.697 120.512 121.223 -0.023 0.000 1.990 265 L HA -0.258 4.087 4.340 0.009 0.000 0.213 265 L C 2.024 178.862 176.870 -0.053 0.000 1.072 265 L CA 1.845 56.612 54.840 -0.122 0.000 0.755 265 L CB -0.934 40.935 42.059 -0.317 0.000 0.889 265 L HN 0.084 nan 8.230 nan 0.000 0.432 266 F N 0.071 119.968 119.950 -0.088 0.000 2.126 266 F HA -0.162 4.370 4.527 0.009 0.000 0.299 266 F C 2.675 178.439 175.800 -0.060 0.000 1.096 266 F CA 1.376 59.253 58.000 -0.205 0.000 1.255 266 F CB -1.118 37.850 39.000 -0.053 0.000 0.997 266 F HN 0.091 nan 8.300 nan 0.000 0.479 267 R N 0.033 120.647 120.500 0.190 0.000 2.096 267 R HA -0.077 4.269 4.340 0.009 0.000 0.235 267 R C 2.422 178.809 176.300 0.147 0.000 1.127 267 R CA 1.111 57.300 56.100 0.148 0.000 0.968 267 R CB -0.775 29.585 30.300 0.100 0.000 0.861 267 R HN 0.268 nan 8.270 nan 0.000 0.440 268 A N 1.331 124.231 122.820 0.133 0.000 1.940 268 A HA -0.163 4.162 4.320 0.009 0.000 0.219 268 A C 2.114 179.809 177.584 0.186 0.000 1.176 268 A CA 1.280 53.395 52.037 0.130 0.000 0.631 268 A CB -0.448 18.603 19.000 0.085 0.000 0.814 268 A HN 0.178 nan 8.150 nan 0.000 0.446 269 I N -0.778 119.907 120.570 0.191 0.000 2.133 269 I HA -0.184 3.992 4.170 0.009 0.000 0.238 269 I C 2.511 178.860 176.117 0.385 0.000 1.074 269 I CA 1.154 62.652 61.300 0.331 0.000 1.342 269 I CB -0.515 37.575 38.000 0.149 0.000 1.053 269 I HN 0.252 nan 8.210 nan 0.000 0.404 270 E N 1.123 121.488 120.200 0.275 0.000 2.086 270 E HA -0.287 4.068 4.350 0.009 0.000 0.200 270 E C 2.011 178.778 176.600 0.279 0.000 1.012 270 E CA 1.631 58.193 56.400 0.271 0.000 0.812 270 E CB -0.409 29.410 29.700 0.198 0.000 0.743 270 E HN 0.551 nan 8.360 nan 0.000 0.453 271 E N 0.147 120.486 120.200 0.232 0.000 2.204 271 E HA -0.088 4.267 4.350 0.009 0.000 0.195 271 E C 2.088 178.863 176.600 0.292 0.000 0.990 271 E CA 0.901 57.439 56.400 0.230 0.000 0.821 271 E CB 0.035 29.836 29.700 0.168 0.000 0.750 271 E HN 0.059 nan 8.360 nan 0.000 0.477 272 S N -0.230 115.661 115.700 0.318 0.000 2.414 272 S HA -0.065 4.410 4.470 0.009 0.000 0.227 272 S C 1.519 176.237 174.600 0.196 0.000 1.022 272 S CA 0.501 58.893 58.200 0.319 0.000 0.958 272 S CB -0.108 63.398 63.200 0.509 0.000 0.797 272 S HN 0.315 nan 8.310 nan 0.000 0.493 273 Y N 0.025 120.425 120.300 0.167 0.000 2.337 273 Y HA -0.064 4.491 4.550 0.008 0.000 0.293 273 Y C 2.236 178.187 175.900 0.085 0.000 1.123 273 Y CA 1.050 59.177 58.100 0.046 0.000 1.201 273 Y CB -0.311 38.167 38.460 0.030 0.000 1.011 273 Y HN 0.336 nan 8.280 nan 0.000 0.545 274 Y N 1.143 121.533 120.300 0.149 0.000 2.145 274 Y HA -0.261 4.294 4.550 0.009 0.000 0.286 274 Y C 2.058 177.975 175.900 0.029 0.000 1.145 274 Y CA 1.755 59.904 58.100 0.081 0.000 1.148 274 Y CB -0.393 38.114 38.460 0.078 0.000 0.981 274 Y HN -0.080 nan 8.280 nan 0.000 0.507 275 K N 0.103 120.480 120.400 -0.039 0.000 2.097 275 K HA -0.151 4.174 4.320 0.009 0.000 0.206 275 K C 2.139 178.626 176.600 -0.188 0.000 1.049 275 K CA 1.586 57.778 56.287 -0.158 0.000 0.933 275 K CB -0.402 32.106 32.500 0.013 0.000 0.717 275 K HN 0.364 nan 8.250 nan 0.000 0.442 276 L N 1.087 122.204 121.223 -0.177 0.000 2.089 276 L HA -0.222 4.123 4.340 0.009 0.000 0.213 276 L C 0.274 176.980 176.870 -0.273 0.000 1.079 276 L CA 1.029 55.706 54.840 -0.272 0.000 0.758 276 L CB -0.878 40.935 42.059 -0.409 0.000 0.891 276 L HN 0.418 nan 8.230 nan 0.000 0.433 277 D N 0.562 120.828 120.400 -0.223 0.000 3.218 277 D HA -0.248 4.397 4.640 0.009 0.000 0.213 277 D C 0.567 176.768 176.300 -0.165 0.000 1.192 277 D CA 0.592 54.477 54.000 -0.191 0.000 0.940 277 D CB -0.009 40.652 40.800 -0.232 0.000 0.841 277 D HN 0.288 nan 8.370 nan 0.000 0.391 278 K N -0.508 119.819 120.400 -0.120 0.000 3.584 278 K HA -0.255 4.071 4.320 0.009 0.000 0.300 278 K C 0.330 176.850 176.600 -0.133 0.000 1.285 278 K CA 1.390 57.617 56.287 -0.099 0.000 1.008 278 K CB -1.435 31.014 32.500 -0.085 0.000 1.271 278 K HN 0.665 nan 8.250 nan 0.000 0.447 279 R N 1.140 121.505 120.500 -0.225 0.000 2.308 279 R HA 0.323 4.668 4.340 0.009 0.000 0.305 279 R C 0.360 176.547 176.300 -0.188 0.000 1.053 279 R CA -0.502 55.418 56.100 -0.300 0.000 0.957 279 R CB 0.596 30.492 30.300 -0.674 0.000 1.022 279 R HN -0.042 nan 8.270 nan 0.000 0.461 280 I N 5.836 126.385 120.570 -0.035 0.000 2.307 280 I HA 0.256 4.431 4.170 0.009 0.000 0.289 280 I C -2.044 174.195 176.117 0.202 0.000 1.021 280 I CA -3.223 58.106 61.300 0.048 0.000 1.224 280 I CB 0.855 38.889 38.000 0.057 0.000 1.376 280 I HN 0.351 nan 8.210 nan 0.000 0.470 281 P HA 0.265 nan 4.420 nan 0.000 0.279 281 P C -0.163 177.214 177.300 0.129 0.000 1.239 281 P CA -0.445 62.810 63.100 0.259 0.000 0.789 281 P CB 1.678 33.530 31.700 0.253 0.000 0.933 282 K N 0.877 121.337 120.400 0.101 0.000 2.358 282 K HA 0.416 4.742 4.320 0.009 0.000 0.200 282 K C 0.288 176.985 176.600 0.161 0.000 1.030 282 K CA -0.075 56.270 56.287 0.096 0.000 1.097 282 K CB 0.867 33.409 32.500 0.071 0.000 0.862 282 K HN 0.525 nan 8.250 nan 0.000 0.534 283 A N 1.495 124.413 122.820 0.165 0.000 2.455 283 A HA 0.638 4.964 4.320 0.009 0.000 0.300 283 A C -1.498 176.222 177.584 0.226 0.000 1.040 283 A CA -0.694 51.443 52.037 0.168 0.000 0.697 283 A CB 1.346 20.397 19.000 0.085 0.000 1.265 283 A HN 0.224 nan 8.150 nan 0.000 0.407 284 I N 2.028 122.673 120.570 0.124 0.000 2.582 284 I HA 0.582 4.757 4.170 0.009 0.000 0.292 284 I C -1.448 174.521 176.117 -0.247 0.000 1.066 284 I CA -0.461 60.859 61.300 0.033 0.000 1.053 284 I CB 1.680 39.803 38.000 0.206 0.000 1.241 284 I HN 0.778 nan 8.210 nan 0.000 0.421 285 H N 5.922 124.907 119.070 -0.142 0.000 2.600 285 H HA 0.438 4.999 4.556 0.009 0.000 0.357 285 H C -1.170 174.075 175.328 -0.139 0.000 1.106 285 H CA -0.654 55.331 56.048 -0.104 0.000 1.193 285 H CB 2.687 32.391 29.762 -0.098 0.000 1.594 285 H HN 0.282 nan 8.280 nan 0.000 0.526 286 V N 3.957 123.875 119.914 0.006 0.000 2.398 286 V HA 0.191 4.316 4.120 0.009 0.000 0.286 286 V C -0.028 176.064 176.094 -0.004 0.000 1.026 286 V CA -0.647 61.638 62.300 -0.025 0.000 0.868 286 V CB 1.647 33.457 31.823 -0.022 0.000 0.982 286 V HN 0.426 nan 8.190 nan 0.000 0.443 287 V N 4.272 124.172 119.914 -0.023 0.000 2.417 287 V HA 0.831 4.957 4.120 0.009 0.000 0.291 287 V C 0.241 176.317 176.094 -0.030 0.000 1.024 287 V CA -0.566 61.721 62.300 -0.021 0.000 0.861 287 V CB 1.514 33.319 31.823 -0.030 0.000 0.985 287 V HN 0.947 nan 8.190 nan 0.000 0.436 288 A N 4.344 127.147 122.820 -0.027 0.000 2.342 288 A HA 0.865 5.190 4.320 0.009 0.000 0.323 288 A C -0.798 176.766 177.584 -0.033 0.000 1.125 288 A CA -0.591 51.425 52.037 -0.035 0.000 0.785 288 A CB 1.708 20.688 19.000 -0.033 0.000 1.221 288 A HN 0.693 nan 8.150 nan 0.000 0.463 289 V N 3.046 122.936 119.914 -0.040 0.000 2.328 289 V HA 0.415 4.540 4.120 0.009 0.000 0.278 289 V C 0.704 176.776 176.094 -0.036 0.000 1.021 289 V CA -0.271 62.008 62.300 -0.034 0.000 0.838 289 V CB 1.027 32.829 31.823 -0.035 0.000 0.999 289 V HN 1.052 nan 8.190 nan 0.000 0.447 290 T N 0.844 115.381 114.554 -0.028 0.000 2.868 290 T HA 0.203 4.558 4.350 0.009 0.000 0.292 290 T C 1.310 175.997 174.700 -0.022 0.000 1.028 290 T CA -0.090 61.995 62.100 -0.025 0.000 1.059 290 T CB 0.916 69.773 68.868 -0.019 0.000 0.991 290 T HN 0.820 nan 8.240 nan 0.000 0.531 291 E N 1.560 121.749 120.200 -0.019 0.000 2.136 291 E HA -0.314 4.042 4.350 0.009 0.000 0.208 291 E C 1.129 177.724 176.600 -0.008 0.000 1.035 291 E CA 1.839 58.231 56.400 -0.013 0.000 0.838 291 E CB -0.599 29.095 29.700 -0.010 0.000 0.748 291 E HN 0.879 nan 8.360 nan 0.000 0.459 292 D N 1.633 122.028 120.400 -0.009 0.000 2.332 292 D HA -0.074 4.571 4.640 0.009 0.000 0.244 292 D C 0.832 177.128 176.300 -0.007 0.000 1.136 292 D CA 0.119 54.116 54.000 -0.006 0.000 0.884 292 D CB -0.300 40.496 40.800 -0.007 0.000 0.906 292 D HN 0.352 nan 8.370 nan 0.000 0.520 293 L N -0.447 120.771 121.223 -0.010 0.000 3.865 293 L HA -0.246 4.100 4.340 0.009 0.000 0.408 293 L C -0.145 176.717 176.870 -0.013 0.000 1.209 293 L CA 0.376 55.210 54.840 -0.011 0.000 0.940 293 L CB -1.453 40.602 42.059 -0.007 0.000 1.971 293 L HN 0.166 nan 8.230 nan 0.000 0.899 294 D N -0.040 120.351 120.400 -0.014 0.000 2.332 294 D HA 0.662 5.307 4.640 0.009 0.000 0.252 294 D C 0.004 176.294 176.300 -0.018 0.000 1.050 294 D CA -0.234 53.757 54.000 -0.015 0.000 0.970 294 D CB 1.046 41.838 40.800 -0.013 0.000 1.141 294 D HN 0.168 nan 8.370 nan 0.000 0.485 295 I N 1.465 122.024 120.570 -0.018 0.000 2.433 295 I HA 0.368 4.543 4.170 0.009 0.000 0.292 295 I C -0.815 175.292 176.117 -0.018 0.000 1.001 295 I CA -0.935 60.353 61.300 -0.020 0.000 1.119 295 I CB 1.910 39.896 38.000 -0.023 0.000 1.289 295 I HN 0.038 nan 8.210 nan 0.000 0.438 296 V N 4.682 124.586 119.914 -0.017 0.000 2.525 296 V HA 0.565 4.691 4.120 0.009 0.000 0.299 296 V C -0.335 175.756 176.094 -0.006 0.000 1.034 296 V CA -0.457 61.837 62.300 -0.011 0.000 0.863 296 V CB 1.793 33.609 31.823 -0.011 0.000 0.999 296 V HN 0.871 nan 8.190 nan 0.000 0.423 297 S N 4.914 120.617 115.700 0.005 0.000 2.569 297 S HA 0.867 5.343 4.470 0.009 0.000 0.280 297 S C -1.056 173.575 174.600 0.050 0.000 1.111 297 S CA -1.131 57.085 58.200 0.026 0.000 0.887 297 S CB 2.853 66.070 63.200 0.029 0.000 1.095 297 S HN 0.550 nan 8.310 nan 0.000 0.476 298 R N 0.895 121.428 120.500 0.055 0.000 2.514 298 R HA 0.662 5.007 4.340 0.009 0.000 0.296 298 R C 0.047 176.338 176.300 -0.015 0.000 1.012 298 R CA -0.347 55.772 56.100 0.032 0.000 0.897 298 R CB 1.662 31.964 30.300 0.004 0.000 1.184 298 R HN 0.984 nan 8.270 nan 0.000 0.440 299 G N 0.936 109.671 108.800 -0.108 0.000 3.175 299 G HA2 0.768 4.734 3.960 0.009 0.000 0.255 299 G HA3 0.768 4.734 3.960 0.009 0.000 0.255 299 G C -1.101 173.608 174.900 -0.319 0.000 1.352 299 G CA -0.558 44.255 45.100 -0.478 0.000 1.037 299 G HN 0.384 nan 8.290 nan 0.000 0.556 300 R N -1.031 119.259 120.500 -0.349 0.000 2.633 300 R HA 0.399 4.745 4.340 0.009 0.000 0.255 300 R C -1.659 174.508 176.300 -0.221 0.000 1.106 300 R CA -0.442 55.510 56.100 -0.247 0.000 0.959 300 R CB 1.304 31.469 30.300 -0.226 0.000 1.259 300 R HN 0.572 nan 8.270 nan 0.000 0.453 301 T N 4.344 118.748 114.554 -0.249 0.000 2.837 301 T HA 0.508 4.863 4.350 0.009 0.000 0.285 301 T C -0.846 173.671 174.700 -0.306 0.000 0.984 301 T CA -0.030 61.980 62.100 -0.149 0.000 1.049 301 T CB 0.357 69.177 68.868 -0.080 0.000 0.947 301 T HN 0.238 nan 8.240 nan 0.000 0.472 302 F N 3.766 123.652 119.950 -0.106 0.000 2.450 302 F HA 0.379 4.911 4.527 0.009 0.000 0.332 302 F C -1.317 174.403 175.800 -0.134 0.000 1.093 302 F CA -2.484 55.406 58.000 -0.184 0.000 1.003 302 F CB 1.585 40.297 39.000 -0.479 0.000 1.151 302 F HN 0.362 nan 8.300 nan 0.000 0.474 303 P HA -0.052 nan 4.420 nan 0.000 0.247 303 P C -0.704 176.742 177.300 0.243 0.000 1.225 303 P CA 1.003 64.204 63.100 0.167 0.000 0.768 303 P CB -0.247 31.563 31.700 0.184 0.000 1.020 304 H N -3.323 115.855 119.070 0.180 0.000 3.037 304 H HA 0.468 5.030 4.556 0.009 0.000 0.355 304 H C -0.185 175.217 175.328 0.122 0.000 1.263 304 H CA -0.934 55.190 56.048 0.127 0.000 1.129 304 H CB 0.510 30.334 29.762 0.103 0.000 1.861 304 H HN -0.120 nan 8.280 nan 0.000 0.546 305 G N 0.622 109.509 108.800 0.146 0.000 2.720 305 G HA2 0.327 4.292 3.960 0.009 0.000 0.237 305 G HA3 0.327 4.292 3.960 0.009 0.000 0.237 305 G C -0.075 174.837 174.900 0.019 0.000 1.239 305 G CA -0.474 44.671 45.100 0.076 0.000 0.847 305 G HN 0.549 nan 8.290 nan 0.000 0.593 306 I N 0.762 121.316 120.570 -0.026 0.000 2.377 306 I HA 0.260 4.435 4.170 0.009 0.000 0.293 306 I C 0.677 176.818 176.117 0.040 0.000 0.987 306 I CA -0.620 60.625 61.300 -0.092 0.000 1.185 306 I CB 1.883 39.796 38.000 -0.144 0.000 1.341 306 I HN 0.559 nan 8.210 nan 0.000 0.455 307 S N 4.944 120.644 115.700 0.001 0.000 2.632 307 S HA 0.253 4.728 4.470 0.009 0.000 0.271 307 S C 0.936 175.452 174.600 -0.140 0.000 1.260 307 S CA -0.694 57.491 58.200 -0.026 0.000 1.010 307 S CB 1.852 65.025 63.200 -0.044 0.000 0.965 307 S HN 0.772 nan 8.310 nan 0.000 0.534 308 K N 0.601 120.761 120.400 -0.400 0.000 2.103 308 K HA -0.179 4.146 4.320 0.009 0.000 0.207 308 K C 1.420 177.917 176.600 -0.172 0.000 1.048 308 K CA 1.818 57.723 56.287 -0.636 0.000 0.930 308 K CB -0.261 31.794 32.500 -0.742 0.000 0.716 308 K HN 0.718 nan 8.250 nan 0.000 0.444 309 E N -0.224 119.869 120.200 -0.178 0.000 2.077 309 E HA -0.119 4.236 4.350 0.009 0.000 0.193 309 E C 1.918 178.510 176.600 -0.013 0.000 0.989 309 E CA 1.797 58.113 56.400 -0.140 0.000 0.800 309 E CB -0.428 29.185 29.700 -0.145 0.000 0.746 309 E HN 0.278 nan 8.360 nan 0.000 0.452 310 T N 0.514 115.052 114.554 -0.026 0.000 2.821 310 T HA -0.103 4.252 4.350 0.009 0.000 0.267 310 T C 1.935 176.665 174.700 0.050 0.000 1.046 310 T CA 1.202 63.289 62.100 -0.021 0.000 1.139 310 T CB -0.361 68.422 68.868 -0.142 0.000 0.871 310 T HN 0.286 nan 8.240 nan 0.000 0.454 311 A N 0.550 123.436 122.820 0.110 0.000 1.883 311 A HA -0.116 4.210 4.320 0.009 0.000 0.217 311 A C 2.031 179.784 177.584 0.283 0.000 1.186 311 A CA 1.473 53.674 52.037 0.274 0.000 0.624 311 A CB -1.173 18.084 19.000 0.428 0.000 0.822 311 A HN 0.562 nan 8.150 nan 0.000 0.444 312 Y N 1.427 121.790 120.300 0.105 0.000 2.081 312 Y HA -0.293 4.263 4.550 0.009 0.000 0.280 312 Y C 3.224 179.235 175.900 0.184 0.000 1.163 312 Y CA 2.199 60.380 58.100 0.134 0.000 1.135 312 Y CB -0.215 38.176 38.460 -0.114 0.000 0.970 312 Y HN 0.480 nan 8.280 nan 0.000 0.498 313 S N -0.600 115.263 115.700 0.272 0.000 2.368 313 S HA -0.194 4.281 4.470 0.009 0.000 0.224 313 S C 1.790 176.509 174.600 0.199 0.000 1.029 313 S CA 1.322 59.646 58.200 0.207 0.000 0.988 313 S CB -0.398 62.886 63.200 0.140 0.000 0.838 313 S HN 0.350 nan 8.310 nan 0.000 0.462 314 E N 2.392 122.714 120.200 0.203 0.000 2.150 314 E HA -0.089 4.266 4.350 0.009 0.000 0.193 314 E C 2.169 178.877 176.600 0.180 0.000 0.985 314 E CA 1.308 57.842 56.400 0.224 0.000 0.814 314 E CB -0.470 29.418 29.700 0.313 0.000 0.752 314 E HN 0.683 nan 8.360 nan 0.000 0.466 315 S N -0.935 114.872 115.700 0.179 0.000 2.402 315 S HA -0.118 4.358 4.470 0.009 0.000 0.229 315 S C 2.078 176.733 174.600 0.093 0.000 1.021 315 S CA 1.135 59.408 58.200 0.121 0.000 0.974 315 S CB -0.545 62.724 63.200 0.115 0.000 0.800 315 S HN 0.118 nan 8.310 nan 0.000 0.484 316 V N 2.371 122.368 119.914 0.137 0.000 2.427 316 V HA -0.126 3.999 4.120 0.009 0.000 0.248 316 V C 2.628 178.767 176.094 0.075 0.000 1.051 316 V CA 1.844 64.204 62.300 0.100 0.000 1.048 316 V CB -0.707 31.212 31.823 0.161 0.000 0.666 316 V HN 0.499 nan 8.190 nan 0.000 0.456 317 K N 0.182 120.637 120.400 0.092 0.000 2.026 317 K HA -0.121 4.205 4.320 0.009 0.000 0.208 317 K C 2.114 178.742 176.600 0.046 0.000 1.048 317 K CA 1.428 57.757 56.287 0.071 0.000 0.929 317 K CB -0.390 32.161 32.500 0.085 0.000 0.713 317 K HN 0.340 nan 8.250 nan 0.000 0.439 318 L N 0.834 122.085 121.223 0.046 0.000 2.131 318 L HA -0.176 4.170 4.340 0.009 0.000 0.210 318 L C 2.421 179.298 176.870 0.011 0.000 1.092 318 L CA 0.406 55.259 54.840 0.021 0.000 0.759 318 L CB -0.397 41.671 42.059 0.014 0.000 0.903 318 L HN 0.165 nan 8.230 nan 0.000 0.435 319 L N -0.471 120.758 121.223 0.010 0.000 2.093 319 L HA -0.185 4.160 4.340 0.009 0.000 0.208 319 L C 2.472 179.341 176.870 -0.001 0.000 1.085 319 L CA 1.670 56.506 54.840 -0.006 0.000 0.755 319 L CB -0.535 41.510 42.059 -0.024 0.000 0.904 319 L HN 0.230 nan 8.230 nan 0.000 0.435 320 Q N -0.388 119.419 119.800 0.011 0.000 2.050 320 Q HA -0.275 4.070 4.340 0.009 0.000 0.202 320 Q C 2.264 178.270 176.000 0.009 0.000 0.980 320 Q CA 2.007 57.818 55.803 0.012 0.000 0.840 320 Q CB -0.221 28.531 28.738 0.023 0.000 0.898 320 Q HN 0.501 nan 8.270 nan 0.000 0.424 321 K N 0.813 121.219 120.400 0.010 0.000 2.074 321 K HA -0.207 4.119 4.320 0.009 0.000 0.209 321 K C 1.896 178.497 176.600 0.002 0.000 1.048 321 K CA 1.335 57.626 56.287 0.006 0.000 0.926 321 K CB -0.146 32.356 32.500 0.004 0.000 0.713 321 K HN 0.164 nan 8.250 nan 0.000 0.444 322 I N 0.652 121.222 120.570 0.000 0.000 2.142 322 I HA -0.297 3.879 4.170 0.009 0.000 0.240 322 I C 2.038 178.152 176.117 -0.004 0.000 1.078 322 I CA 0.700 61.998 61.300 -0.004 0.000 1.343 322 I CB -0.271 37.725 38.000 -0.008 0.000 1.046 322 I HN 0.197 nan 8.210 nan 0.000 0.405 323 L N 0.674 121.894 121.223 -0.004 0.000 2.081 323 L HA -0.235 4.110 4.340 0.009 0.000 0.212 323 L C 2.463 179.332 176.870 -0.001 0.000 1.080 323 L CA 1.843 56.680 54.840 -0.004 0.000 0.754 323 L CB -1.351 40.707 42.059 -0.002 0.000 0.893 323 L HN 0.341 nan 8.230 nan 0.000 0.433 324 E N -0.358 119.843 120.200 0.001 0.000 2.015 324 E HA -0.212 4.143 4.350 0.009 0.000 0.191 324 E C 1.843 178.443 176.600 0.000 0.000 0.991 324 E CA 1.191 57.592 56.400 0.002 0.000 0.802 324 E CB -0.111 29.591 29.700 0.004 0.000 0.759 324 E HN 0.544 nan 8.360 nan 0.000 0.447 325 E N 0.322 120.522 120.200 -0.001 0.000 2.478 325 E HA -0.057 4.299 4.350 0.009 0.000 0.198 325 E C 0.017 176.615 176.600 -0.003 0.000 1.046 325 E CA 0.267 56.666 56.400 -0.002 0.000 0.870 325 E CB 0.242 29.941 29.700 -0.002 0.000 0.818 325 E HN 0.078 nan 8.360 nan 0.000 0.527 326 D N -0.550 119.847 120.400 -0.004 0.000 2.756 326 D HA 0.006 4.651 4.640 0.009 0.000 0.226 326 D C 0.010 176.306 176.300 -0.005 0.000 1.186 326 D CA -0.206 53.791 54.000 -0.005 0.000 0.845 326 D CB 1.453 42.248 40.800 -0.007 0.000 1.610 326 D HN 0.041 nan 8.370 nan 0.000 0.465 327 E N 1.622 121.819 120.200 -0.005 0.000 2.389 327 E HA 0.148 4.503 4.350 0.009 0.000 0.199 327 E C 0.255 176.851 176.600 -0.007 0.000 0.978 327 E CA -0.271 56.126 56.400 -0.005 0.000 0.912 327 E CB 0.574 30.272 29.700 -0.004 0.000 0.907 327 E HN 0.176 nan 8.360 nan 0.000 0.494 328 R N 1.823 122.318 120.500 -0.008 0.000 2.811 328 R HA 0.117 4.462 4.340 0.009 0.000 0.265 328 R C 0.091 176.383 176.300 -0.013 0.000 1.026 328 R CA 0.313 56.407 56.100 -0.010 0.000 1.142 328 R CB 0.467 30.761 30.300 -0.011 0.000 1.027 328 R HN 0.055 nan 8.270 nan 0.000 0.465 329 K N 1.326 121.718 120.400 -0.014 0.000 2.126 329 K HA 0.269 4.595 4.320 0.009 0.000 0.257 329 K C 0.059 176.644 176.600 -0.027 0.000 1.007 329 K CA -0.272 56.005 56.287 -0.018 0.000 0.928 329 K CB 0.673 33.163 32.500 -0.016 0.000 1.013 329 K HN 0.360 nan 8.250 nan 0.000 0.473 330 I N 1.936 122.484 120.570 -0.037 0.000 2.359 330 I HA 0.196 4.371 4.170 0.009 0.000 0.294 330 I C 1.420 177.494 176.117 -0.072 0.000 0.987 330 I CA -0.309 60.960 61.300 -0.052 0.000 1.225 330 I CB 1.591 39.555 38.000 -0.060 0.000 1.366 330 I HN 0.679 nan 8.210 nan 0.000 0.466 331 R N 5.311 125.768 120.500 -0.072 0.000 2.072 331 R HA 0.261 4.606 4.340 0.009 0.000 0.214 331 R C 0.236 176.460 176.300 -0.127 0.000 1.168 331 R CA 0.335 56.385 56.100 -0.083 0.000 1.020 331 R CB 0.475 30.744 30.300 -0.052 0.000 0.914 331 R HN 0.542 nan 8.270 nan 0.000 0.449 332 R N 0.361 120.799 120.500 -0.103 0.000 2.562 332 R HA 0.398 4.744 4.340 0.009 0.000 0.298 332 R C -1.197 175.043 176.300 -0.100 0.000 0.961 332 R CA -0.704 55.328 56.100 -0.113 0.000 0.881 332 R CB 2.157 32.414 30.300 -0.072 0.000 1.159 332 R HN 0.120 nan 8.270 nan 0.000 0.450 333 I N 0.662 121.166 120.570 -0.111 0.000 2.646 333 I HA 0.760 4.935 4.170 0.009 0.000 0.299 333 I C -0.424 175.669 176.117 -0.041 0.000 1.036 333 I CA -0.181 61.074 61.300 -0.075 0.000 1.074 333 I CB 2.250 40.202 38.000 -0.081 0.000 1.258 333 I HN 0.732 nan 8.210 nan 0.000 0.430 334 G N 4.630 113.409 108.800 -0.036 0.000 2.600 334 G HA2 0.606 4.571 3.960 0.009 0.000 0.293 334 G HA3 0.606 4.571 3.960 0.009 0.000 0.293 334 G C -2.207 172.662 174.900 -0.052 0.000 1.408 334 G CA -0.396 44.688 45.100 -0.027 0.000 0.782 334 G HN 0.735 nan 8.290 nan 0.000 0.482 335 V N -0.707 119.163 119.914 -0.074 0.000 3.040 335 V HA 0.978 5.103 4.120 0.009 0.000 0.312 335 V C -0.961 174.980 176.094 -0.254 0.000 1.115 335 V CA -1.116 61.071 62.300 -0.188 0.000 0.998 335 V CB 2.232 33.910 31.823 -0.241 0.000 1.042 335 V HN 1.076 nan 8.190 nan 0.000 0.433 336 R N 3.335 123.595 120.500 -0.401 0.000 2.510 336 R HA 0.568 4.913 4.340 0.009 0.000 0.287 336 R C -2.285 173.787 176.300 -0.380 0.000 1.084 336 R CA -0.382 55.544 56.100 -0.289 0.000 0.934 336 R CB 1.411 31.643 30.300 -0.113 0.000 1.201 336 R HN 0.577 nan 8.270 nan 0.000 0.431 337 F N 2.433 122.443 119.950 0.099 0.000 2.450 337 F HA 0.649 5.181 4.527 0.008 0.000 0.332 337 F C 0.544 176.323 175.800 -0.035 0.000 1.093 337 F CA -0.130 57.919 58.000 0.081 0.000 1.003 337 F CB 2.210 41.262 39.000 0.088 0.000 1.151 337 F HN 0.689 nan 8.300 nan 0.000 0.474 338 S N 0.287 115.978 115.700 -0.015 0.000 2.727 338 S HA 0.573 5.048 4.470 0.009 0.000 0.278 338 S C -0.971 173.305 174.600 -0.539 0.000 1.186 338 S CA -1.299 56.588 58.200 -0.521 0.000 0.836 338 S CB 1.510 64.556 63.200 -0.258 0.000 1.186 338 S HN 0.621 nan 8.310 nan 0.000 0.499 339 K N 0.385 120.431 120.400 -0.589 0.000 3.244 339 K HA -0.129 4.197 4.320 0.009 0.000 0.270 339 K C -1.057 175.429 176.600 -0.191 0.000 1.016 339 K CA 0.336 56.451 56.287 -0.287 0.000 0.754 339 K CB -2.068 30.371 32.500 -0.102 0.000 1.326 339 K HN 0.425 nan 8.250 nan 0.000 0.465 340 F N 0.738 120.714 119.950 0.043 0.000 2.545 340 F HA 0.143 4.675 4.527 0.009 0.000 0.348 340 F C 1.825 177.640 175.800 0.025 0.000 1.163 340 F CA -0.475 57.540 58.000 0.025 0.000 1.331 340 F CB 0.175 39.181 39.000 0.010 0.000 1.138 340 F HN -0.005 nan 8.300 nan 0.000 0.602 341 I N 0.000 120.703 120.570 0.222 0.000 2.984 341 I HA 0.000 4.175 4.170 0.009 0.000 0.288 341 I CA 0.000 61.378 61.300 0.130 0.000 1.566 341 I CB 0.000 38.060 38.000 0.101 0.000 1.214 341 I HN 0.000 nan 8.210 nan 0.000 0.494