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 2imw_1_P 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 IEAIGLDK 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 0.000 176.341 176.300 0.068 0.000 1.140 1 M CA 0.000 55.327 55.300 0.044 0.000 0.988 1 M CB 0.000 32.638 32.600 0.063 0.000 1.302 2 I N 4.505 125.122 120.570 0.078 0.000 2.410 2 I HA 0.532 4.702 4.170 0.001 0.000 0.286 2 I C -0.945 175.278 176.117 0.178 0.000 1.009 2 I CA -0.945 60.438 61.300 0.138 0.000 1.111 2 I CB 1.942 39.981 38.000 0.064 0.000 1.262 2 I HN 0.333 nan 8.210 nan 0.000 0.443 3 V N 7.218 127.272 119.914 0.234 0.000 2.459 3 V HA 0.423 4.544 4.120 0.001 0.000 0.295 3 V C -0.307 175.937 176.094 0.250 0.000 1.029 3 V CA -0.638 61.806 62.300 0.241 0.000 0.874 3 V CB 2.290 34.273 31.823 0.267 0.000 0.985 3 V HN 0.499 nan 8.190 nan 0.000 0.438 4 L N 5.593 126.951 121.223 0.224 0.000 2.316 4 L HA 0.607 4.947 4.340 0.001 0.000 0.280 4 L C -1.199 175.783 176.870 0.186 0.000 1.006 4 L CA -0.423 54.520 54.840 0.172 0.000 0.836 4 L CB 0.990 43.106 42.059 0.095 0.000 1.221 4 L HN 0.639 nan 8.230 nan 0.000 0.418 5 F N 5.879 125.822 119.950 -0.011 0.000 2.436 5 F HA 0.672 5.199 4.527 0.000 0.000 0.340 5 F C -1.019 174.675 175.800 -0.177 0.000 1.113 5 F CA -0.608 57.285 58.000 -0.178 0.000 1.022 5 F CB 1.512 40.379 39.000 -0.222 0.000 1.128 5 F HN 0.082 nan 8.300 nan 0.000 0.466 6 V N 5.400 124.757 119.914 -0.928 0.000 2.487 6 V HA 0.348 4.468 4.120 0.001 0.000 0.298 6 V C -1.196 174.259 176.094 -1.066 0.000 1.028 6 V CA -0.704 61.167 62.300 -0.715 0.000 0.860 6 V CB 1.612 33.262 31.823 -0.289 0.000 0.991 6 V HN 0.689 nan 8.190 nan 0.000 0.427 7 D N 4.132 124.093 120.400 -0.732 0.000 2.473 7 D HA 0.367 5.008 4.640 0.001 0.000 0.253 7 D C -0.693 175.504 176.300 -0.172 0.000 1.233 7 D CA -0.455 53.188 54.000 -0.596 0.000 0.908 7 D CB 0.995 41.525 40.800 -0.449 0.000 1.170 7 D HN 0.141 nan 8.370 nan 0.000 0.558 8 F N 1.712 121.460 119.950 -0.336 0.000 2.578 8 F HA 0.155 4.683 4.527 0.000 0.000 0.376 8 F C 1.293 177.019 175.800 -0.123 0.000 1.085 8 F CA -0.539 57.303 58.000 -0.262 0.000 1.260 8 F CB 0.088 38.807 39.000 -0.470 0.000 1.095 8 F HN 0.162 nan 8.300 nan 0.000 0.573 9 D N 2.976 123.425 120.400 0.082 0.000 2.350 9 D HA 0.041 4.681 4.640 0.001 0.000 0.249 9 D C 0.423 176.678 176.300 -0.075 0.000 1.119 9 D CA 0.016 54.069 54.000 0.089 0.000 0.886 9 D CB 0.207 41.072 40.800 0.107 0.000 1.195 9 D HN 0.620 nan 8.370 nan 0.000 0.437 10 Y N 0.206 120.642 120.300 0.228 0.000 2.933 10 Y HA -0.359 4.192 4.550 0.002 0.000 0.217 10 Y C 0.767 176.726 175.900 0.099 0.000 1.119 10 Y CA -0.346 57.833 58.100 0.132 0.000 0.949 10 Y CB -2.389 36.168 38.460 0.161 0.000 1.159 10 Y HN 0.304 nan 8.280 nan 0.000 0.511 11 F N 1.280 121.129 119.950 -0.168 0.000 2.063 11 F HA -0.312 4.215 4.527 0.001 0.000 0.298 11 F C 2.125 177.843 175.800 -0.138 0.000 1.109 11 F CA 2.063 59.975 58.000 -0.146 0.000 1.212 11 F CB -0.659 38.351 39.000 0.017 0.000 0.973 11 F HN 0.364 nan 8.300 nan 0.000 0.480 12 Y N 0.222 120.182 120.300 -0.567 0.000 2.145 12 Y HA -0.115 4.435 4.550 0.000 0.000 0.286 12 Y C 2.703 178.158 175.900 -0.742 0.000 1.145 12 Y CA 0.737 58.143 58.100 -1.157 0.000 1.148 12 Y CB -1.854 36.067 38.460 -0.899 0.000 0.981 12 Y HN 0.163 nan 8.280 nan 0.000 0.507 13 A N -0.250 122.498 122.820 -0.120 0.000 1.898 13 A HA -0.237 4.084 4.320 0.001 0.000 0.216 13 A C 2.297 179.912 177.584 0.052 0.000 1.181 13 A CA 1.662 53.725 52.037 0.044 0.000 0.620 13 A CB -0.839 18.291 19.000 0.216 0.000 0.819 13 A HN 0.517 nan 8.150 nan 0.000 0.442 14 Q N -0.296 119.437 119.800 -0.111 0.000 2.124 14 Q HA -0.129 4.212 4.340 0.001 0.000 0.202 14 Q C 1.977 177.870 176.000 -0.178 0.000 0.977 14 Q CA 1.761 57.419 55.803 -0.242 0.000 0.850 14 Q CB -0.194 28.099 28.738 -0.741 0.000 0.901 14 Q HN 0.451 nan 8.270 nan 0.000 0.429 15 V N 1.354 121.083 119.914 -0.309 0.000 2.295 15 V HA -0.244 3.876 4.120 0.001 0.000 0.246 15 V C 2.185 178.253 176.094 -0.044 0.000 1.049 15 V CA 1.879 64.052 62.300 -0.212 0.000 1.024 15 V CB -0.531 31.102 31.823 -0.317 0.000 0.648 15 V HN 0.377 nan 8.190 nan 0.000 0.447 16 E N 0.076 120.270 120.200 -0.010 0.000 2.118 16 E HA -0.256 4.095 4.350 0.001 0.000 0.195 16 E C 2.171 178.797 176.600 0.043 0.000 0.992 16 E CA 1.383 57.819 56.400 0.060 0.000 0.804 16 E CB -0.215 29.535 29.700 0.082 0.000 0.741 16 E HN 0.710 nan 8.360 nan 0.000 0.458 17 E N 0.319 120.543 120.200 0.040 0.000 2.072 17 E HA -0.113 4.237 4.350 0.001 0.000 0.191 17 E C 2.241 178.860 176.600 0.032 0.000 0.985 17 E CA 0.889 57.321 56.400 0.052 0.000 0.801 17 E CB 0.065 29.823 29.700 0.095 0.000 0.750 17 E HN 0.020 nan 8.360 nan 0.000 0.452 18 V N 1.006 120.927 119.914 0.012 0.000 2.407 18 V HA -0.228 3.893 4.120 0.001 0.000 0.248 18 V C 2.041 178.142 176.094 0.011 0.000 1.055 18 V CA 1.282 63.585 62.300 0.005 0.000 1.049 18 V CB -0.226 31.590 31.823 -0.012 0.000 0.662 18 V HN 0.205 nan 8.190 nan 0.000 0.455 19 L N -0.023 121.210 121.223 0.017 0.000 2.313 19 L HA 0.123 4.463 4.340 0.001 0.000 0.214 19 L C 1.044 177.927 176.870 0.021 0.000 1.119 19 L CA 1.255 56.106 54.840 0.019 0.000 0.809 19 L CB -0.462 41.612 42.059 0.025 0.000 0.933 19 L HN 0.391 nan 8.230 nan 0.000 0.449 20 N N -1.201 117.515 118.700 0.026 0.000 2.725 20 N HA 0.213 4.953 4.740 0.001 0.000 0.248 20 N C -2.216 173.311 175.510 0.028 0.000 1.402 20 N CA -1.614 51.452 53.050 0.026 0.000 0.766 20 N CB 1.089 39.595 38.487 0.031 0.000 1.223 20 N HN -0.202 nan 8.380 nan 0.000 0.515 21 P HA -0.146 nan 4.420 nan 0.000 0.220 21 P C 1.303 178.618 177.300 0.026 0.000 1.144 21 P CA 1.165 64.280 63.100 0.025 0.000 0.800 21 P CB 0.233 31.945 31.700 0.019 0.000 0.772 22 S N -0.799 114.915 115.700 0.024 0.000 2.419 22 S HA -0.154 4.316 4.470 0.001 0.000 0.235 22 S C 1.826 176.441 174.600 0.025 0.000 1.019 22 S CA 1.036 59.249 58.200 0.022 0.000 0.982 22 S CB -1.605 61.608 63.200 0.020 0.000 0.789 22 S HN 0.132 nan 8.310 nan 0.000 0.490 23 L N 0.479 121.720 121.223 0.030 0.000 2.201 23 L HA 0.047 4.388 4.340 0.001 0.000 0.212 23 L C 1.206 178.097 176.870 0.035 0.000 1.105 23 L CA 0.680 55.539 54.840 0.032 0.000 0.775 23 L CB -0.560 41.522 42.059 0.039 0.000 0.913 23 L HN 0.237 nan 8.230 nan 0.000 0.440 24 K N 0.527 120.951 120.400 0.040 0.000 2.530 24 K HA 0.042 4.362 4.320 0.001 0.000 0.280 24 K C 1.146 177.764 176.600 0.029 0.000 1.004 24 K CA 0.769 57.082 56.287 0.043 0.000 1.071 24 K CB 0.227 32.751 32.500 0.041 0.000 0.876 24 K HN 0.309 nan 8.250 nan 0.000 0.487 25 G N 2.707 111.522 108.800 0.024 0.000 2.268 25 G HA2 -0.292 3.668 3.960 0.001 0.000 0.240 25 G HA3 -0.292 3.668 3.960 0.001 0.000 0.240 25 G C -0.126 174.785 174.900 0.018 0.000 1.010 25 G CA 0.044 45.155 45.100 0.018 0.000 0.618 25 G HN 0.537 nan 8.290 nan 0.000 0.516 26 K N 1.908 122.317 120.400 0.015 0.000 2.098 26 K HA 0.507 4.828 4.320 0.001 0.000 0.261 26 K C -2.491 174.107 176.600 -0.004 0.000 0.987 26 K CA -1.820 54.473 56.287 0.010 0.000 0.916 26 K CB 1.618 34.122 32.500 0.006 0.000 1.039 26 K HN 0.055 nan 8.250 nan 0.000 0.455 27 P HA 0.037 nan 4.420 nan 0.000 0.271 27 P C -0.780 176.463 177.300 -0.095 0.000 1.233 27 P CA -0.128 62.953 63.100 -0.033 0.000 0.764 27 P CB 0.634 32.333 31.700 -0.001 0.000 0.825 28 V N 5.286 125.143 119.914 -0.095 0.000 2.448 28 V HA 0.287 4.407 4.120 0.001 0.000 0.295 28 V C 0.191 176.204 176.094 -0.134 0.000 1.025 28 V CA -0.679 61.558 62.300 -0.105 0.000 0.859 28 V CB 2.244 34.058 31.823 -0.015 0.000 0.988 28 V HN 0.255 nan 8.190 nan 0.000 0.431 29 V N 5.560 125.338 119.914 -0.227 0.000 2.407 29 V HA 0.431 4.551 4.120 0.001 0.000 0.291 29 V C -0.164 175.902 176.094 -0.046 0.000 1.018 29 V CA -0.701 61.489 62.300 -0.182 0.000 0.842 29 V CB 1.765 33.363 31.823 -0.375 0.000 0.996 29 V HN 0.572 nan 8.190 nan 0.000 0.426 30 V N 4.208 124.133 119.914 0.018 0.000 2.406 30 V HA 0.379 4.499 4.120 0.001 0.000 0.272 30 V C 0.115 176.231 176.094 0.037 0.000 1.043 30 V CA -0.127 62.222 62.300 0.082 0.000 0.915 30 V CB 1.139 33.046 31.823 0.139 0.000 0.988 30 V HN 1.027 nan 8.190 nan 0.000 0.466 31 C N 4.285 123.562 119.300 -0.039 0.000 2.614 31 C HA 0.668 5.129 4.460 0.001 0.000 0.320 31 C C 0.151 174.959 174.990 -0.303 0.000 1.200 31 C CA -0.867 57.971 59.018 -0.300 0.000 1.700 31 C CB 1.766 29.020 27.740 -0.810 0.000 2.275 31 C HN 0.578 nan 8.230 nan 0.000 0.492 32 V N 2.527 122.266 119.914 -0.293 0.000 2.277 32 V HA 0.272 4.392 4.120 0.001 0.000 0.269 32 V C -0.628 175.334 176.094 -0.221 0.000 1.036 32 V CA -0.062 62.148 62.300 -0.151 0.000 0.821 32 V CB -0.475 31.325 31.823 -0.038 0.000 1.052 32 V HN 0.674 nan 8.190 nan 0.000 0.462 33 F N 3.126 123.081 119.950 0.008 0.000 2.471 33 F HA 0.182 4.709 4.527 -0.000 0.000 0.365 33 F C 1.801 177.572 175.800 -0.049 0.000 1.095 33 F CA 0.093 58.073 58.000 -0.034 0.000 1.174 33 F CB 1.241 40.227 39.000 -0.024 0.000 1.105 33 F HN 0.586 nan 8.300 nan 0.000 0.535 34 S N 1.531 117.256 115.700 0.042 0.000 2.436 34 S HA 0.199 4.669 4.470 0.001 0.000 0.228 34 S C 1.791 176.389 174.600 -0.003 0.000 1.014 34 S CA 0.449 58.644 58.200 -0.009 0.000 0.950 34 S CB -0.141 63.012 63.200 -0.078 0.000 0.784 34 S HN 1.183 nan 8.310 nan 0.000 0.504 35 G N 1.404 110.192 108.800 -0.021 0.000 2.176 35 G HA2 -0.251 3.710 3.960 0.001 0.000 0.232 35 G HA3 -0.251 3.710 3.960 0.001 0.000 0.232 35 G C 0.986 175.877 174.900 -0.016 0.000 0.986 35 G CA 0.267 45.366 45.100 -0.003 0.000 0.643 35 G HN 0.451 nan 8.290 nan 0.000 0.522 36 R N -0.508 119.944 120.500 -0.081 0.000 2.061 36 R HA 0.244 4.585 4.340 0.001 0.000 0.230 36 R C 1.406 177.777 176.300 0.119 0.000 1.140 36 R CA 1.966 58.069 56.100 0.005 0.000 0.940 36 R CB -0.223 30.080 30.300 0.005 0.000 0.839 36 R HN 0.750 nan 8.270 nan 0.000 0.429 37 F N -1.168 118.804 119.950 0.038 0.000 2.824 37 F HA 0.453 4.980 4.527 -0.000 0.000 0.330 37 F C -1.008 174.816 175.800 0.039 0.000 1.175 37 F CA -1.757 56.261 58.000 0.030 0.000 0.974 37 F CB 0.407 39.418 39.000 0.020 0.000 1.430 37 F HN -0.332 nan 8.300 nan 0.000 0.507 38 E N 1.049 121.420 120.200 0.284 0.000 2.493 38 E HA 0.128 4.478 4.350 0.001 0.000 0.255 38 E C -0.465 176.223 176.600 0.146 0.000 0.999 38 E CA 1.044 57.536 56.400 0.153 0.000 0.934 38 E CB -0.383 29.401 29.700 0.140 0.000 0.940 38 E HN 0.603 nan 8.360 nan 0.000 0.473 39 D N 0.718 121.163 120.400 0.076 0.000 3.039 39 D HA -0.195 4.445 4.640 0.001 0.000 0.222 39 D C -0.412 175.851 176.300 -0.062 0.000 1.179 39 D CA 1.373 55.447 54.000 0.124 0.000 0.880 39 D CB -1.617 39.242 40.800 0.099 0.000 1.115 39 D HN 0.498 nan 8.370 nan 0.000 0.416 40 S N -0.580 114.839 115.700 -0.469 0.000 2.579 40 S HA 0.512 4.983 4.470 0.001 0.000 0.275 40 S C 0.882 175.295 174.600 -0.313 0.000 1.345 40 S CA 0.596 58.285 58.200 -0.852 0.000 1.031 40 S CB 2.127 64.311 63.200 -1.693 0.000 0.892 40 S HN 1.199 nan 8.310 nan 0.000 0.529 41 G N 0.337 108.995 108.800 -0.237 0.000 2.423 41 G HA2 0.510 4.470 3.960 0.001 0.000 0.684 41 G HA3 0.510 4.470 3.960 0.001 0.000 0.684 41 G C -0.617 174.201 174.900 -0.136 0.000 1.309 41 G CA -0.360 44.647 45.100 -0.156 0.000 0.950 41 G HN 1.820 nan 8.290 nan 0.000 0.587 42 A N -1.039 121.701 122.820 -0.133 0.000 2.423 42 A HA 0.897 5.217 4.320 0.001 0.000 0.304 42 A C 0.095 177.613 177.584 -0.110 0.000 1.104 42 A CA -0.165 51.818 52.037 -0.090 0.000 0.757 42 A CB 1.836 20.808 19.000 -0.046 0.000 1.313 42 A HN 1.985 nan 8.150 nan 0.000 0.423 43 V N 1.864 121.743 119.914 -0.059 0.000 2.529 43 V HA 0.276 4.396 4.120 0.001 0.000 0.292 43 V C 1.458 177.540 176.094 -0.020 0.000 1.028 43 V CA 0.883 63.161 62.300 -0.036 0.000 1.074 43 V CB 0.444 32.266 31.823 -0.001 0.000 0.958 43 V HN 1.144 nan 8.190 nan 0.000 0.481 44 A N 4.344 127.166 122.820 0.005 0.000 1.878 44 A HA 0.224 4.544 4.320 0.001 0.000 0.213 44 A C 1.127 178.713 177.584 0.003 0.000 1.192 44 A CA 1.466 53.534 52.037 0.052 0.000 0.619 44 A CB 0.183 19.288 19.000 0.176 0.000 0.837 44 A HN 0.747 nan 8.150 nan 0.000 0.446 45 T N -3.199 111.357 114.554 0.003 0.000 2.749 45 T HA 0.564 4.914 4.350 0.001 0.000 0.310 45 T C -1.847 172.837 174.700 -0.026 0.000 1.496 45 T CA 0.160 62.232 62.100 -0.046 0.000 1.006 45 T CB 1.405 70.199 68.868 -0.124 0.000 1.457 45 T HN 1.183 nan 8.240 nan 0.000 0.497 46 A N 2.329 125.118 122.820 -0.051 0.000 2.539 46 A HA 0.783 5.104 4.320 0.001 0.000 0.296 46 A C -0.404 177.126 177.584 -0.090 0.000 1.073 46 A CA -0.877 51.120 52.037 -0.066 0.000 0.700 46 A CB 1.309 20.253 19.000 -0.093 0.000 1.296 46 A HN 0.970 nan 8.150 nan 0.000 0.405 47 N N -0.108 118.528 118.700 -0.106 0.000 2.294 47 N HA 0.147 4.887 4.740 0.001 0.000 0.248 47 N C 0.288 175.573 175.510 -0.374 0.000 1.300 47 N CA 0.053 52.900 53.050 -0.340 0.000 0.925 47 N CB -0.173 38.082 38.487 -0.387 0.000 1.188 47 N HN 0.549 nan 8.380 nan 0.000 0.512 48 Y N -0.940 119.022 120.300 -0.563 0.000 2.352 48 Y HA -0.052 4.498 4.550 0.000 0.000 0.292 48 Y C 2.085 177.850 175.900 -0.226 0.000 1.136 48 Y CA 1.068 58.974 58.100 -0.324 0.000 1.227 48 Y CB -0.127 38.151 38.460 -0.303 0.000 0.991 48 Y HN 0.513 nan 8.280 nan 0.000 0.545 49 E N -0.188 119.962 120.200 -0.084 0.000 2.077 49 E HA -0.185 4.165 4.350 0.001 0.000 0.193 49 E C 2.375 178.994 176.600 0.032 0.000 0.989 49 E CA 1.156 57.540 56.400 -0.027 0.000 0.800 49 E CB -0.412 29.288 29.700 0.000 0.000 0.746 49 E HN 0.447 nan 8.360 nan 0.000 0.452 50 A N 0.981 123.790 122.820 -0.018 0.000 1.898 50 A HA -0.087 4.233 4.320 0.001 0.000 0.214 50 A C 2.165 179.748 177.584 -0.003 0.000 1.183 50 A CA 0.939 52.994 52.037 0.029 0.000 0.622 50 A CB -0.315 18.654 19.000 -0.051 0.000 0.824 50 A HN 0.078 nan 8.150 nan 0.000 0.444 51 R N -0.337 120.080 120.500 -0.137 0.000 2.120 51 R HA -0.110 4.230 4.340 0.001 0.000 0.234 51 R C 2.155 178.353 176.300 -0.171 0.000 1.123 51 R CA 1.431 57.420 56.100 -0.185 0.000 0.975 51 R CB -0.253 29.825 30.300 -0.371 0.000 0.866 51 R HN 0.500 nan 8.270 nan 0.000 0.446 52 K N -0.151 120.109 120.400 -0.234 0.000 2.127 52 K HA -0.165 4.155 4.320 0.001 0.000 0.208 52 K C 0.908 177.228 176.600 -0.466 0.000 1.047 52 K CA 1.477 57.526 56.287 -0.396 0.000 0.927 52 K CB 0.001 32.130 32.500 -0.618 0.000 0.716 52 K HN 0.081 nan 8.250 nan 0.000 0.450 53 F N -1.075 118.854 119.950 -0.036 0.000 2.727 53 F HA 0.241 4.770 4.527 0.003 0.000 0.302 53 F C 1.291 177.080 175.800 -0.020 0.000 1.097 53 F CA 0.412 58.400 58.000 -0.020 0.000 1.330 53 F CB 1.164 40.157 39.000 -0.012 0.000 1.084 53 F HN 0.183 nan 8.300 nan 0.000 0.578 54 G N -0.005 108.840 108.800 0.075 0.000 2.163 54 G HA2 -0.214 3.746 3.960 0.001 0.000 0.213 54 G HA3 -0.214 3.746 3.960 0.001 0.000 0.213 54 G C -0.155 174.766 174.900 0.034 0.000 0.991 54 G CA -0.149 44.975 45.100 0.041 0.000 0.653 54 G HN 0.067 nan 8.290 nan 0.000 0.518 55 V N 2.411 122.351 119.914 0.044 0.000 2.389 55 V HA 0.578 4.699 4.120 0.001 0.000 0.264 55 V C 0.549 176.630 176.094 -0.022 0.000 1.049 55 V CA 0.814 63.133 62.300 0.032 0.000 0.932 55 V CB 0.819 32.677 31.823 0.058 0.000 1.011 55 V HN 0.701 nan 8.190 nan 0.000 0.475 56 K N 3.862 124.248 120.400 -0.023 0.000 2.533 56 K HA 0.873 5.193 4.320 0.001 0.000 0.272 56 K C -0.467 176.110 176.600 -0.039 0.000 0.985 56 K CA -0.912 55.343 56.287 -0.055 0.000 0.876 56 K CB 1.913 34.373 32.500 -0.066 0.000 1.452 56 K HN 0.528 nan 8.250 nan 0.000 0.439 57 A N 0.412 123.201 122.820 -0.052 0.000 2.580 57 A HA 0.358 4.678 4.320 0.001 0.000 0.244 57 A C 1.277 178.845 177.584 -0.026 0.000 1.045 57 A CA 1.389 53.403 52.037 -0.040 0.000 0.761 57 A CB -1.408 17.561 19.000 -0.053 0.000 0.962 57 A HN 1.506 nan 8.150 nan 0.000 0.512 58 G N 1.373 110.162 108.800 -0.018 0.000 2.254 58 G HA2 -0.211 3.750 3.960 0.001 0.000 0.225 58 G HA3 -0.211 3.750 3.960 0.001 0.000 0.225 58 G C 0.430 175.326 174.900 -0.007 0.000 1.003 58 G CA 0.132 45.225 45.100 -0.012 0.000 0.622 58 G HN 1.980 nan 8.290 nan 0.000 0.507 59 I N 0.237 120.805 120.570 -0.004 0.000 2.638 59 I HA 0.640 4.811 4.170 0.001 0.000 0.286 59 I C -2.171 173.949 176.117 0.006 0.000 1.088 59 I CA -2.268 59.036 61.300 0.007 0.000 1.397 59 I CB 0.815 38.825 38.000 0.016 0.000 1.414 59 I HN -0.099 nan 8.210 nan 0.000 0.566 60 P HA 0.134 nan 4.420 nan 0.000 0.266 60 P C 0.674 177.982 177.300 0.012 0.000 1.195 60 P CA 0.138 63.246 63.100 0.014 0.000 0.768 60 P CB 0.640 32.366 31.700 0.043 0.000 0.838 61 I N 2.325 122.884 120.570 -0.018 0.000 2.208 61 I HA -0.261 3.909 4.170 0.001 0.000 0.245 61 I C 2.117 178.223 176.117 -0.019 0.000 1.097 61 I CA 1.418 62.702 61.300 -0.027 0.000 1.363 61 I CB -0.419 37.528 38.000 -0.088 0.000 1.051 61 I HN 0.187 nan 8.210 nan 0.000 0.413 62 V N 0.645 120.572 119.914 0.021 0.000 2.282 62 V HA -0.286 3.834 4.120 0.001 0.000 0.249 62 V C 2.518 178.628 176.094 0.027 0.000 1.057 62 V CA 1.899 64.225 62.300 0.043 0.000 1.032 62 V CB -0.648 31.247 31.823 0.121 0.000 0.645 62 V HN 0.429 nan 8.190 nan 0.000 0.447 63 E N 0.168 120.391 120.200 0.038 0.000 2.106 63 E HA -0.129 4.222 4.350 0.001 0.000 0.192 63 E C 2.385 179.014 176.600 0.048 0.000 0.984 63 E CA 1.394 57.816 56.400 0.038 0.000 0.806 63 E CB -0.628 29.094 29.700 0.037 0.000 0.750 63 E HN 0.576 nan 8.360 nan 0.000 0.458 64 A N 1.898 124.759 122.820 0.068 0.000 1.883 64 A HA -0.235 4.085 4.320 0.001 0.000 0.217 64 A C 2.090 179.762 177.584 0.147 0.000 1.186 64 A CA 1.840 53.958 52.037 0.134 0.000 0.624 64 A CB -0.421 18.719 19.000 0.234 0.000 0.822 64 A HN 0.138 nan 8.150 nan 0.000 0.444 65 K N -0.432 119.993 120.400 0.041 0.000 2.211 65 K HA -0.090 4.230 4.320 0.001 0.000 0.203 65 K C 1.973 178.585 176.600 0.020 0.000 1.050 65 K CA 1.352 57.630 56.287 -0.015 0.000 0.945 65 K CB -0.114 32.274 32.500 -0.186 0.000 0.732 65 K HN 0.438 nan 8.250 nan 0.000 0.451 66 K N 0.564 120.975 120.400 0.020 0.000 2.148 66 K HA -0.056 4.264 4.320 0.001 0.000 0.204 66 K C 1.939 178.550 176.600 0.018 0.000 1.050 66 K CA 1.020 57.317 56.287 0.016 0.000 0.942 66 K CB 0.043 32.552 32.500 0.016 0.000 0.724 66 K HN 0.115 nan 8.250 nan 0.000 0.446 67 I N 0.213 120.805 120.570 0.036 0.000 2.339 67 I HA -0.111 4.059 4.170 0.001 0.000 0.245 67 I C 0.667 176.779 176.117 -0.009 0.000 1.096 67 I CA 0.823 62.138 61.300 0.025 0.000 1.408 67 I CB 0.330 38.366 38.000 0.061 0.000 1.092 67 I HN -0.014 nan 8.210 nan 0.000 0.423 68 L N 2.160 123.412 121.223 0.049 0.000 2.488 68 L HA 0.272 4.612 4.340 0.001 0.000 0.250 68 L C -1.803 175.153 176.870 0.143 0.000 1.280 68 L CA -1.151 53.713 54.840 0.039 0.000 0.929 68 L CB 1.142 43.227 42.059 0.043 0.000 1.200 68 L HN -0.096 nan 8.230 nan 0.000 0.495 69 P HA -0.104 nan 4.420 nan 0.000 0.222 69 P C 0.492 177.881 177.300 0.148 0.000 1.147 69 P CA 1.139 64.296 63.100 0.094 0.000 0.790 69 P CB 0.331 32.050 31.700 0.031 0.000 0.780 70 N N -0.496 118.269 118.700 0.108 0.000 2.235 70 N HA 0.177 4.918 4.740 0.001 0.000 0.209 70 N C 0.640 176.205 175.510 0.091 0.000 1.122 70 N CA -0.065 53.041 53.050 0.093 0.000 0.845 70 N CB 0.324 38.831 38.487 0.034 0.000 1.004 70 N HN 0.109 nan 8.380 nan 0.000 0.499 71 A N 0.390 123.281 122.820 0.118 0.000 2.346 71 A HA 0.372 4.693 4.320 0.001 0.000 0.252 71 A C 0.418 177.929 177.584 -0.122 0.000 1.089 71 A CA -0.292 51.699 52.037 -0.077 0.000 0.797 71 A CB 0.578 19.417 19.000 -0.269 0.000 1.047 71 A HN 0.001 nan 8.150 nan 0.000 0.494 72 V N 1.607 121.407 119.914 -0.189 0.000 2.427 72 V HA 0.161 4.281 4.120 0.001 0.000 0.268 72 V C -0.927 175.004 176.094 -0.271 0.000 1.046 72 V CA 0.193 62.432 62.300 -0.102 0.000 0.970 72 V CB -0.630 31.171 31.823 -0.035 0.000 1.001 72 V HN 0.620 nan 8.190 nan 0.000 0.476 73 Y N 5.672 126.036 120.300 0.106 0.000 2.353 73 Y HA 0.634 5.184 4.550 -0.001 0.000 0.340 73 Y C 0.140 176.164 175.900 0.207 0.000 0.972 73 Y CA -0.427 57.769 58.100 0.160 0.000 1.157 73 Y CB 1.129 39.719 38.460 0.217 0.000 1.157 73 Y HN 0.449 nan 8.280 nan 0.000 0.495 74 L N 6.334 127.721 121.223 0.273 0.000 2.354 74 L HA 0.582 4.922 4.340 0.001 0.000 0.269 74 L C -2.454 174.623 176.870 0.344 0.000 1.005 74 L CA -2.431 52.569 54.840 0.267 0.000 0.819 74 L CB 2.502 44.660 42.059 0.165 0.000 1.311 74 L HN 0.372 nan 8.230 nan 0.000 0.423 75 P HA 0.072 nan 4.420 nan 0.000 0.280 75 P C -0.633 176.794 177.300 0.212 0.000 1.244 75 P CA -0.493 62.830 63.100 0.372 0.000 0.784 75 P CB 1.059 32.945 31.700 0.311 0.000 0.913 76 M N 4.295 123.999 119.600 0.174 0.000 2.260 76 M HA 0.001 4.482 4.480 0.001 0.000 0.348 76 M C 0.276 176.571 176.300 -0.007 0.000 1.342 76 M CA 0.753 56.151 55.300 0.163 0.000 1.040 76 M CB -0.007 32.682 32.600 0.148 0.000 1.810 76 M HN 0.263 nan 8.290 nan 0.000 0.453 77 R N 4.028 124.369 120.500 -0.266 0.000 2.724 77 R HA 0.108 4.448 4.340 0.001 0.000 0.284 77 R C 0.485 176.122 176.300 -1.105 0.000 1.481 77 R CA -0.389 55.361 56.100 -0.582 0.000 1.652 77 R CB 0.506 30.512 30.300 -0.489 0.000 1.175 77 R HN 0.658 nan 8.270 nan 0.000 0.613 78 K N 1.365 121.403 120.400 -0.603 0.000 2.103 78 K HA -0.189 4.131 4.320 0.001 0.000 0.207 78 K C 1.014 177.423 176.600 -0.318 0.000 1.048 78 K CA 1.779 57.803 56.287 -0.438 0.000 0.930 78 K CB 0.350 32.766 32.500 -0.139 0.000 0.716 78 K HN 0.225 nan 8.250 nan 0.000 0.444 79 E N -0.522 119.532 120.200 -0.243 0.000 2.150 79 E HA -0.102 4.248 4.350 0.001 0.000 0.193 79 E C 1.847 178.354 176.600 -0.154 0.000 0.985 79 E CA 1.043 57.370 56.400 -0.123 0.000 0.814 79 E CB -0.068 29.598 29.700 -0.056 0.000 0.752 79 E HN 0.082 nan 8.360 nan 0.000 0.466 80 V N 0.336 120.059 119.914 -0.319 0.000 2.270 80 V HA -0.252 3.869 4.120 0.001 0.000 0.245 80 V C 1.728 177.738 176.094 -0.139 0.000 1.043 80 V CA 1.671 63.814 62.300 -0.262 0.000 1.014 80 V CB -0.672 30.947 31.823 -0.341 0.000 0.645 80 V HN 0.252 nan 8.190 nan 0.000 0.447 81 Y N 0.494 120.731 120.300 -0.105 0.000 2.224 81 Y HA -0.203 4.347 4.550 0.000 0.000 0.289 81 Y C 2.590 178.609 175.900 0.198 0.000 1.146 81 Y CA 1.188 59.245 58.100 -0.071 0.000 1.182 81 Y CB -1.185 37.124 38.460 -0.251 0.000 0.983 81 Y HN 0.273 nan 8.280 nan 0.000 0.524 82 Q N 0.318 120.253 119.800 0.225 0.000 2.124 82 Q HA -0.171 4.169 4.340 0.001 0.000 0.202 82 Q C 2.027 178.135 176.000 0.181 0.000 0.977 82 Q CA 1.625 57.558 55.803 0.215 0.000 0.850 82 Q CB -0.185 28.622 28.738 0.116 0.000 0.901 82 Q HN 0.322 nan 8.270 nan 0.000 0.429 83 Q N -0.663 119.210 119.800 0.121 0.000 2.079 83 Q HA -0.063 4.278 4.340 0.001 0.000 0.200 83 Q C 2.219 178.300 176.000 0.135 0.000 0.974 83 Q CA 1.495 57.356 55.803 0.098 0.000 0.840 83 Q CB -0.446 28.323 28.738 0.051 0.000 0.898 83 Q HN 0.351 nan 8.270 nan 0.000 0.430 84 V N 0.651 120.674 119.914 0.182 0.000 2.287 84 V HA -0.251 3.869 4.120 0.001 0.000 0.248 84 V C 2.512 178.777 176.094 0.284 0.000 1.053 84 V CA 1.974 64.406 62.300 0.219 0.000 1.027 84 V CB -0.916 31.059 31.823 0.254 0.000 0.646 84 V HN 0.351 nan 8.190 nan 0.000 0.447 85 S N -0.160 115.805 115.700 0.442 0.000 2.359 85 S HA -0.246 4.224 4.470 0.001 0.000 0.224 85 S C 2.238 176.968 174.600 0.217 0.000 1.035 85 S CA 2.233 60.655 58.200 0.369 0.000 1.018 85 S CB -0.403 63.027 63.200 0.385 0.000 0.876 85 S HN 0.614 nan 8.310 nan 0.000 0.448 86 S N 1.262 117.064 115.700 0.169 0.000 2.383 86 S HA -0.052 4.418 4.470 0.001 0.000 0.229 86 S C 1.976 176.628 174.600 0.087 0.000 1.030 86 S CA 1.094 59.361 58.200 0.111 0.000 1.002 86 S CB -0.338 62.913 63.200 0.085 0.000 0.829 86 S HN 0.530 nan 8.310 nan 0.000 0.467 87 R N 0.459 121.007 120.500 0.080 0.000 2.092 87 R HA 0.055 4.395 4.340 0.001 0.000 0.231 87 R C 2.169 178.488 176.300 0.031 0.000 1.119 87 R CA 1.180 57.309 56.100 0.048 0.000 0.970 87 R CB -0.466 29.857 30.300 0.039 0.000 0.864 87 R HN 0.429 nan 8.270 nan 0.000 0.440 88 I N 0.455 121.034 120.570 0.015 0.000 2.286 88 I HA -0.241 3.930 4.170 0.001 0.000 0.245 88 I C 2.298 178.451 176.117 0.060 0.000 1.104 88 I CA 0.881 62.153 61.300 -0.046 0.000 1.397 88 I CB -0.224 37.586 38.000 -0.317 0.000 1.072 88 I HN 0.086 nan 8.210 nan 0.000 0.417 89 M N 0.564 120.239 119.600 0.126 0.000 2.108 89 M HA -0.194 4.286 4.480 0.001 0.000 0.261 89 M C 1.999 178.352 176.300 0.088 0.000 1.066 89 M CA 1.693 57.066 55.300 0.122 0.000 1.107 89 M CB -1.659 31.005 32.600 0.108 0.000 1.356 89 M HN 0.272 nan 8.290 nan 0.000 0.406 90 N N 0.754 119.495 118.700 0.069 0.000 2.149 90 N HA -0.085 4.655 4.740 0.001 0.000 0.188 90 N C 1.910 177.454 175.510 0.056 0.000 1.019 90 N CA 1.106 54.188 53.050 0.053 0.000 0.857 90 N CB -0.458 38.052 38.487 0.039 0.000 0.997 90 N HN 0.403 nan 8.380 nan 0.000 0.426 91 L N 0.479 121.740 121.223 0.064 0.000 2.083 91 L HA -0.094 4.246 4.340 0.001 0.000 0.209 91 L C 2.139 179.121 176.870 0.187 0.000 1.083 91 L CA 0.748 55.644 54.840 0.094 0.000 0.752 91 L CB -0.376 41.730 42.059 0.078 0.000 0.899 91 L HN 0.132 nan 8.230 nan 0.000 0.433 92 L N -0.695 120.632 121.223 0.173 0.000 2.156 92 L HA -0.119 4.221 4.340 0.001 0.000 0.208 92 L C 2.597 179.601 176.870 0.224 0.000 1.095 92 L CA 0.833 55.812 54.840 0.231 0.000 0.770 92 L CB -0.401 41.736 42.059 0.129 0.000 0.914 92 L HN 0.195 nan 8.230 nan 0.000 0.439 93 R N 0.127 120.704 120.500 0.128 0.000 2.293 93 R HA -0.106 4.234 4.340 0.001 0.000 0.219 93 R C 1.529 177.853 176.300 0.040 0.000 1.091 93 R CA 0.635 56.785 56.100 0.082 0.000 1.004 93 R CB -0.109 30.223 30.300 0.054 0.000 0.865 93 R HN 0.437 nan 8.270 nan 0.000 0.469 94 E N -0.425 119.775 120.200 -0.001 0.000 2.481 94 E HA -0.102 4.248 4.350 0.001 0.000 0.195 94 E C 0.636 177.027 176.600 -0.348 0.000 1.047 94 E CA 0.810 57.097 56.400 -0.188 0.000 0.867 94 E CB 0.198 29.721 29.700 -0.295 0.000 0.858 94 E HN 0.513 nan 8.360 nan 0.000 0.513 95 Y N -0.149 120.161 120.300 0.016 0.000 2.498 95 Y HA 0.230 4.781 4.550 0.001 0.000 0.259 95 Y C 0.961 176.877 175.900 0.027 0.000 1.086 95 Y CA -0.068 58.044 58.100 0.019 0.000 1.287 95 Y CB 1.176 39.646 38.460 0.016 0.000 1.146 95 Y HN -0.203 nan 8.280 nan 0.000 0.523 96 S N -0.837 114.954 115.700 0.152 0.000 2.542 96 S HA 0.258 4.728 4.470 0.001 0.000 0.276 96 S C -0.349 174.299 174.600 0.080 0.000 1.148 96 S CA -0.612 57.652 58.200 0.106 0.000 0.886 96 S CB 0.909 64.182 63.200 0.122 0.000 1.109 96 S HN 0.153 nan 8.310 nan 0.000 0.458 97 E N 2.096 122.330 120.200 0.058 0.000 2.230 97 E HA 0.118 4.469 4.350 0.001 0.000 0.192 97 E C -0.105 176.529 176.600 0.056 0.000 0.987 97 E CA 0.729 57.157 56.400 0.048 0.000 0.841 97 E CB 0.051 29.771 29.700 0.034 0.000 0.783 97 E HN 0.463 nan 8.360 nan 0.000 0.481 98 K N 1.324 121.763 120.400 0.064 0.000 2.150 98 K HA 0.285 4.605 4.320 0.001 0.000 0.261 98 K C -0.555 176.102 176.600 0.094 0.000 1.127 98 K CA -0.039 56.290 56.287 0.070 0.000 0.989 98 K CB 0.264 32.803 32.500 0.067 0.000 1.475 98 K HN 0.103 nan 8.250 nan 0.000 0.391 99 I N 1.098 121.724 120.570 0.093 0.000 2.498 99 I HA 0.194 4.364 4.170 0.001 0.000 0.290 99 I C -1.168 175.021 176.117 0.120 0.000 1.032 99 I CA -0.663 60.706 61.300 0.115 0.000 1.073 99 I CB 1.697 39.757 38.000 0.101 0.000 1.251 99 I HN 0.473 nan 8.210 nan 0.000 0.426 100 E N 8.297 128.600 120.200 0.172 0.000 2.145 100 E HA 0.304 4.655 4.350 0.001 0.000 0.262 100 E C -1.140 175.579 176.600 0.198 0.000 0.883 100 E CA -0.807 55.701 56.400 0.180 0.000 0.748 100 E CB 1.027 30.846 29.700 0.200 0.000 1.140 100 E HN 0.484 nan 8.360 nan 0.000 0.417 101 I N 4.590 125.232 120.570 0.120 0.000 2.406 101 I HA 0.070 4.240 4.170 0.001 0.000 0.293 101 I C 1.085 177.260 176.117 0.097 0.000 1.101 101 I CA 0.268 61.614 61.300 0.077 0.000 1.334 101 I CB -0.056 37.974 38.000 0.048 0.000 1.421 101 I HN 0.647 nan 8.210 nan 0.000 0.513 102 A N 5.373 128.266 122.820 0.121 0.000 2.030 102 A HA 0.200 4.520 4.320 0.001 0.000 0.215 102 A C 1.046 178.669 177.584 0.065 0.000 1.164 102 A CA 1.012 53.138 52.037 0.149 0.000 0.697 102 A CB 0.147 19.326 19.000 0.298 0.000 0.827 102 A HN 0.765 nan 8.150 nan 0.000 0.457 103 S N -2.832 112.867 115.700 -0.002 0.000 2.683 103 S HA 0.359 4.829 4.470 0.001 0.000 0.269 103 S C 0.576 175.133 174.600 -0.072 0.000 1.165 103 S CA 0.101 58.293 58.200 -0.014 0.000 0.840 103 S CB -0.196 62.995 63.200 -0.016 0.000 1.169 103 S HN 0.325 nan 8.310 nan 0.000 0.490 104 I N 1.228 121.792 120.570 -0.010 0.000 2.335 104 I HA -0.143 4.028 4.170 0.001 0.000 0.251 104 I C 0.964 176.921 176.117 -0.266 0.000 1.129 104 I CA 2.414 63.729 61.300 0.025 0.000 1.402 104 I CB -0.112 38.051 38.000 0.273 0.000 1.069 104 I HN 0.816 nan 8.210 nan 0.000 0.424 105 D N -0.661 119.450 120.400 -0.482 0.000 2.563 105 D HA 0.130 4.770 4.640 0.001 0.000 0.237 105 D C -0.228 175.271 176.300 -1.335 0.000 1.282 105 D CA -0.157 53.128 54.000 -1.193 0.000 0.816 105 D CB 0.047 40.426 40.800 -0.701 0.000 1.066 105 D HN 0.344 nan 8.370 nan 0.000 0.501 106 E N 0.118 119.826 120.200 -0.820 0.000 2.275 106 E HA 0.694 5.044 4.350 0.001 0.000 0.270 106 E C -1.400 174.960 176.600 -0.399 0.000 0.882 106 E CA -1.074 54.963 56.400 -0.605 0.000 0.758 106 E CB 2.486 32.086 29.700 -0.166 0.000 1.195 106 E HN 0.211 nan 8.360 nan 0.000 0.419 107 A N 2.687 125.232 122.820 -0.458 0.000 2.488 107 A HA 0.613 4.933 4.320 0.001 0.000 0.298 107 A C -1.894 175.605 177.584 -0.142 0.000 1.044 107 A CA -0.617 51.314 52.037 -0.176 0.000 0.693 107 A CB 0.785 19.724 19.000 -0.102 0.000 1.272 107 A HN 0.544 nan 8.150 nan 0.000 0.402 108 Y N 1.026 121.442 120.300 0.193 0.000 2.330 108 Y HA 0.613 5.164 4.550 0.001 0.000 0.336 108 Y C -0.301 175.679 175.900 0.134 0.000 1.036 108 Y CA -0.503 57.734 58.100 0.229 0.000 1.125 108 Y CB 1.682 40.258 38.460 0.194 0.000 1.194 108 Y HN 0.488 nan 8.280 nan 0.000 0.469 109 L N 3.622 125.001 121.223 0.260 0.000 2.356 109 L HA 0.300 4.640 4.340 0.001 0.000 0.277 109 L C -0.541 176.437 176.870 0.180 0.000 0.996 109 L CA -0.634 54.315 54.840 0.182 0.000 0.822 109 L CB 1.438 43.575 42.059 0.130 0.000 1.256 109 L HN 0.545 nan 8.230 nan 0.000 0.413 110 D N 4.044 124.533 120.400 0.148 0.000 2.365 110 D HA 0.201 4.842 4.640 0.001 0.000 0.237 110 D C 0.581 176.944 176.300 0.104 0.000 1.190 110 D CA -0.142 53.931 54.000 0.122 0.000 0.867 110 D CB 0.800 41.657 40.800 0.095 0.000 1.050 110 D HN 0.539 nan 8.370 nan 0.000 0.491 111 I N 0.635 121.269 120.570 0.106 0.000 3.889 111 I HA 0.158 4.328 4.170 0.001 0.000 0.332 111 I C 1.128 177.286 176.117 0.069 0.000 1.493 111 I CA -0.564 60.792 61.300 0.093 0.000 1.158 111 I CB 0.309 38.370 38.000 0.103 0.000 1.117 111 I HN -0.027 nan 8.210 nan 0.000 0.411 112 S N 1.680 117.415 115.700 0.059 0.000 2.383 112 S HA -0.158 4.312 4.470 0.001 0.000 0.229 112 S C 1.283 175.897 174.600 0.024 0.000 1.030 112 S CA 1.824 60.044 58.200 0.032 0.000 1.002 112 S CB -0.270 62.948 63.200 0.029 0.000 0.829 112 S HN 0.579 nan 8.310 nan 0.000 0.467 113 D N 0.480 120.899 120.400 0.032 0.000 2.347 113 D HA 0.060 4.701 4.640 0.001 0.000 0.213 113 D C 1.723 178.041 176.300 0.031 0.000 0.985 113 D CA 0.584 54.600 54.000 0.026 0.000 0.879 113 D CB 0.071 40.888 40.800 0.027 0.000 0.919 113 D HN 0.221 nan 8.370 nan 0.000 0.526 114 K N 0.240 120.666 120.400 0.043 0.000 2.244 114 K HA 0.114 4.435 4.320 0.001 0.000 0.200 114 K C 1.051 177.679 176.600 0.047 0.000 1.052 114 K CA 0.318 56.636 56.287 0.052 0.000 0.980 114 K CB 0.556 33.102 32.500 0.077 0.000 0.838 114 K HN 0.155 nan 8.250 nan 0.000 0.481 115 V N -1.274 118.664 119.914 0.040 0.000 3.046 115 V HA 0.457 4.578 4.120 0.001 0.000 0.316 115 V C 0.703 176.800 176.094 0.004 0.000 1.104 115 V CA -0.969 61.350 62.300 0.032 0.000 1.006 115 V CB 2.218 34.070 31.823 0.050 0.000 1.058 115 V HN 0.044 nan 8.190 nan 0.000 0.440 116 R N 0.792 121.289 120.500 -0.005 0.000 2.221 116 R HA 0.355 4.696 4.340 0.001 0.000 0.195 116 R C -0.393 175.866 176.300 -0.069 0.000 0.956 116 R CA 0.595 56.677 56.100 -0.029 0.000 1.064 116 R CB 0.078 30.369 30.300 -0.015 0.000 1.049 116 R HN 0.943 nan 8.270 nan 0.000 0.534 117 D N -2.274 118.090 120.400 -0.060 0.000 2.744 117 D HA 0.076 4.716 4.640 0.001 0.000 0.304 117 D C 0.066 176.335 176.300 -0.052 0.000 1.179 117 D CA -0.846 53.086 54.000 -0.114 0.000 1.024 117 D CB -0.017 40.751 40.800 -0.052 0.000 1.453 117 D HN -0.241 nan 8.370 nan 0.000 0.529 118 Y N -0.546 119.781 120.300 0.044 0.000 2.439 118 Y HA 0.134 4.684 4.550 0.001 0.000 0.292 118 Y C 2.422 178.373 175.900 0.085 0.000 1.130 118 Y CA 0.625 58.764 58.100 0.064 0.000 1.254 118 Y CB -0.250 38.239 38.460 0.049 0.000 1.000 118 Y HN 0.387 nan 8.280 nan 0.000 0.554 119 R N 0.724 121.340 120.500 0.194 0.000 2.066 119 R HA -0.155 4.186 4.340 0.001 0.000 0.232 119 R C 1.715 178.111 176.300 0.161 0.000 1.131 119 R CA 1.790 57.973 56.100 0.139 0.000 0.955 119 R CB -0.076 30.269 30.300 0.074 0.000 0.851 119 R HN 0.365 nan 8.270 nan 0.000 0.432 120 E N -0.080 120.194 120.200 0.123 0.000 2.150 120 E HA -0.126 4.224 4.350 0.001 0.000 0.193 120 E C 1.907 178.584 176.600 0.128 0.000 0.985 120 E CA 0.876 57.340 56.400 0.107 0.000 0.814 120 E CB -0.025 29.716 29.700 0.070 0.000 0.752 120 E HN 0.437 nan 8.360 nan 0.000 0.466 121 A N 1.005 123.925 122.820 0.166 0.000 1.865 121 A HA -0.242 4.078 4.320 0.001 0.000 0.217 121 A C 2.036 179.722 177.584 0.170 0.000 1.191 121 A CA 1.486 53.635 52.037 0.186 0.000 0.623 121 A CB -0.946 18.237 19.000 0.304 0.000 0.826 121 A HN 0.389 nan 8.150 nan 0.000 0.444 122 Y N 1.500 121.853 120.300 0.089 0.000 2.114 122 Y HA -0.293 4.257 4.550 0.000 0.000 0.282 122 Y C 2.332 178.247 175.900 0.025 0.000 1.165 122 Y CA 2.304 60.432 58.100 0.047 0.000 1.148 122 Y CB -0.241 38.244 38.460 0.042 0.000 0.972 122 Y HN 0.362 nan 8.280 nan 0.000 0.504 123 N N 0.283 119.094 118.700 0.186 0.000 2.069 123 N HA -0.204 4.536 4.740 0.001 0.000 0.191 123 N C 1.824 177.333 175.510 -0.002 0.000 1.031 123 N CA 1.544 54.649 53.050 0.091 0.000 0.852 123 N CB -0.902 37.652 38.487 0.112 0.000 1.018 123 N HN 0.388 nan 8.380 nan 0.000 0.423 124 L N 1.010 122.240 121.223 0.012 0.000 2.083 124 L HA 0.008 4.349 4.340 0.001 0.000 0.209 124 L C 2.026 178.815 176.870 -0.134 0.000 1.083 124 L CA 1.642 56.467 54.840 -0.025 0.000 0.752 124 L CB -1.075 40.998 42.059 0.024 0.000 0.899 124 L HN 0.186 nan 8.230 nan 0.000 0.433 125 G N -0.780 107.931 108.800 -0.148 0.000 2.408 125 G HA2 -0.204 3.756 3.960 0.001 0.000 0.217 125 G HA3 -0.204 3.756 3.960 0.001 0.000 0.217 125 G C 1.586 176.326 174.900 -0.268 0.000 1.150 125 G CA 0.944 45.910 45.100 -0.224 0.000 0.776 125 G HN 0.430 nan 8.290 nan 0.000 0.542 126 L N -0.153 120.904 121.223 -0.275 0.000 2.056 126 L HA -0.019 4.322 4.340 0.001 0.000 0.207 126 L C 2.754 179.538 176.870 -0.144 0.000 1.078 126 L CA 1.278 55.989 54.840 -0.216 0.000 0.749 126 L CB -0.400 41.560 42.059 -0.165 0.000 0.901 126 L HN 0.287 nan 8.230 nan 0.000 0.433 127 E N 0.741 120.870 120.200 -0.119 0.000 2.058 127 E HA -0.244 4.106 4.350 0.001 0.000 0.194 127 E C 2.317 178.821 176.600 -0.161 0.000 0.997 127 E CA 1.410 57.762 56.400 -0.080 0.000 0.801 127 E CB -0.035 29.662 29.700 -0.005 0.000 0.746 127 E HN 0.434 nan 8.360 nan 0.000 0.450 128 I N 0.839 121.206 120.570 -0.339 0.000 2.163 128 I HA -0.319 3.851 4.170 0.001 0.000 0.243 128 I C 2.501 178.471 176.117 -0.244 0.000 1.085 128 I CA 1.333 62.358 61.300 -0.458 0.000 1.347 128 I CB -0.224 37.435 38.000 -0.567 0.000 1.044 128 I HN 0.059 nan 8.210 nan 0.000 0.408 129 K N 0.567 120.846 120.400 -0.203 0.000 2.032 129 K HA -0.202 4.118 4.320 0.001 0.000 0.209 129 K C 1.948 178.480 176.600 -0.114 0.000 1.048 129 K CA 1.765 57.960 56.287 -0.153 0.000 0.927 129 K CB -0.310 32.102 32.500 -0.148 0.000 0.712 129 K HN 0.278 nan 8.250 nan 0.000 0.441 130 N N 1.175 119.818 118.700 -0.095 0.000 2.069 130 N HA -0.190 4.550 4.740 0.001 0.000 0.191 130 N C 1.666 177.151 175.510 -0.041 0.000 1.031 130 N CA 1.310 54.326 53.050 -0.057 0.000 0.852 130 N CB -0.236 38.228 38.487 -0.038 0.000 1.018 130 N HN 0.105 nan 8.380 nan 0.000 0.423 131 K N 1.292 121.672 120.400 -0.033 0.000 2.057 131 K HA 0.051 4.372 4.320 0.001 0.000 0.207 131 K C 1.873 178.459 176.600 -0.024 0.000 1.049 131 K CA 0.961 57.253 56.287 0.007 0.000 0.931 131 K CB -0.366 32.189 32.500 0.091 0.000 0.714 131 K HN 0.169 nan 8.250 nan 0.000 0.440 132 I N 0.317 120.845 120.570 -0.071 0.000 2.252 132 I HA -0.197 3.974 4.170 0.001 0.000 0.245 132 I C 2.163 178.220 176.117 -0.101 0.000 1.102 132 I CA 0.632 61.865 61.300 -0.112 0.000 1.385 132 I CB -0.270 37.616 38.000 -0.190 0.000 1.064 132 I HN 0.156 nan 8.210 nan 0.000 0.414 133 L N 0.927 122.099 121.223 -0.086 0.000 2.046 133 L HA -0.202 4.139 4.340 0.001 0.000 0.208 133 L C 2.309 179.153 176.870 -0.044 0.000 1.077 133 L CA 1.937 56.738 54.840 -0.066 0.000 0.747 133 L CB -0.404 41.621 42.059 -0.057 0.000 0.896 133 L HN 0.142 nan 8.230 nan 0.000 0.432 134 E N -1.100 119.080 120.200 -0.033 0.000 2.072 134 E HA -0.145 4.205 4.350 0.001 0.000 0.190 134 E C 2.045 178.635 176.600 -0.018 0.000 0.982 134 E CA 0.798 57.186 56.400 -0.020 0.000 0.803 134 E CB 0.101 29.795 29.700 -0.010 0.000 0.755 134 E HN 0.262 nan 8.360 nan 0.000 0.453 135 K N 0.267 120.654 120.400 -0.021 0.000 2.103 135 K HA -0.039 4.281 4.320 0.001 0.000 0.204 135 K C 1.371 177.957 176.600 -0.024 0.000 1.052 135 K CA 0.981 57.258 56.287 -0.017 0.000 0.945 135 K CB 0.287 32.780 32.500 -0.012 0.000 0.722 135 K HN 0.079 nan 8.250 nan 0.000 0.443 136 E N -0.150 120.026 120.200 -0.041 0.000 2.541 136 E HA 0.054 4.404 4.350 0.001 0.000 0.219 136 E C -0.369 176.206 176.600 -0.042 0.000 0.922 136 E CA -0.016 56.359 56.400 -0.043 0.000 1.095 136 E CB 0.770 30.430 29.700 -0.068 0.000 1.112 136 E HN -0.014 nan 8.360 nan 0.000 0.516 137 K N 0.760 121.133 120.400 -0.046 0.000 3.117 137 K HA -0.156 4.164 4.320 0.001 0.000 0.269 137 K C -0.208 176.360 176.600 -0.053 0.000 1.098 137 K CA 0.505 56.768 56.287 -0.039 0.000 0.785 137 K CB -1.840 30.648 32.500 -0.021 0.000 1.242 137 K HN 0.170 nan 8.250 nan 0.000 0.491 138 I N 1.536 122.054 120.570 -0.087 0.000 2.378 138 I HA 0.147 4.317 4.170 0.001 0.000 0.291 138 I C 1.193 177.233 176.117 -0.129 0.000 0.992 138 I CA -0.399 60.831 61.300 -0.116 0.000 1.154 138 I CB 1.717 39.620 38.000 -0.162 0.000 1.315 138 I HN 0.168 nan 8.210 nan 0.000 0.448 139 T N 4.506 118.998 114.554 -0.104 0.000 2.909 139 T HA 0.713 5.064 4.350 0.001 0.000 0.289 139 T C -0.039 174.607 174.700 -0.090 0.000 1.005 139 T CA -0.522 61.526 62.100 -0.086 0.000 1.084 139 T CB 1.753 70.596 68.868 -0.041 0.000 0.975 139 T HN 0.489 nan 8.240 nan 0.000 0.509 140 V N -0.687 119.177 119.914 -0.082 0.000 3.160 140 V HA 0.875 4.996 4.120 0.001 0.000 0.310 140 V C -0.512 175.541 176.094 -0.070 0.000 1.181 140 V CA -0.980 61.289 62.300 -0.052 0.000 1.047 140 V CB 1.763 33.562 31.823 -0.041 0.000 1.068 140 V HN 1.029 nan 8.190 nan 0.000 0.441 141 T N 1.378 115.886 114.554 -0.077 0.000 2.829 141 T HA 0.715 5.065 4.350 0.001 0.000 0.280 141 T C -0.657 173.962 174.700 -0.135 0.000 0.999 141 T CA -0.373 61.677 62.100 -0.084 0.000 0.983 141 T CB 1.555 70.399 68.868 -0.040 0.000 0.968 141 T HN 0.762 nan 8.240 nan 0.000 0.446 142 V N 2.352 122.200 119.914 -0.110 0.000 2.417 142 V HA 0.773 4.893 4.120 0.001 0.000 0.291 142 V C 0.538 176.623 176.094 -0.015 0.000 1.024 142 V CA -0.649 61.585 62.300 -0.110 0.000 0.861 142 V CB 1.774 33.513 31.823 -0.141 0.000 0.985 142 V HN 1.044 nan 8.190 nan 0.000 0.436 143 G N 4.625 113.468 108.800 0.072 0.000 2.470 143 G HA2 0.776 4.737 3.960 0.001 0.000 0.320 143 G HA3 0.776 4.737 3.960 0.001 0.000 0.320 143 G C -1.164 173.831 174.900 0.157 0.000 1.245 143 G CA -0.458 44.732 45.100 0.150 0.000 0.935 143 G HN 0.588 nan 8.290 nan 0.000 0.476 144 I N 1.423 122.058 120.570 0.109 0.000 2.498 144 I HA 0.636 4.807 4.170 0.001 0.000 0.290 144 I C 0.103 176.241 176.117 0.035 0.000 1.032 144 I CA -0.348 61.018 61.300 0.110 0.000 1.073 144 I CB 2.287 40.351 38.000 0.107 0.000 1.251 144 I HN 0.588 nan 8.210 nan 0.000 0.426 145 S N 3.253 119.037 115.700 0.141 0.000 2.714 145 S HA 0.282 4.752 4.470 0.001 0.000 0.280 145 S C 0.103 174.896 174.600 0.322 0.000 1.200 145 S CA -0.641 57.632 58.200 0.121 0.000 0.900 145 S CB 1.149 64.427 63.200 0.130 0.000 1.235 145 S HN 0.718 nan 8.310 nan 0.000 0.512 146 K N 0.406 120.980 120.400 0.290 0.000 2.418 146 K HA 0.138 4.458 4.320 0.001 0.000 0.195 146 K C 0.208 176.945 176.600 0.228 0.000 1.035 146 K CA 0.759 57.202 56.287 0.260 0.000 1.003 146 K CB -0.470 32.145 32.500 0.192 0.000 0.793 146 K HN 0.483 nan 8.250 nan 0.000 0.494 147 N N -0.713 118.148 118.700 0.269 0.000 2.934 147 N HA 0.141 4.881 4.740 0.001 0.000 0.253 147 N C -0.354 175.302 175.510 0.244 0.000 1.466 147 N CA -1.071 52.151 53.050 0.286 0.000 0.858 147 N CB 1.162 39.907 38.487 0.431 0.000 1.459 147 N HN -0.250 nan 8.380 nan 0.000 0.532 148 K N -0.429 120.084 120.400 0.188 0.000 2.063 148 K HA -0.068 4.253 4.320 0.001 0.000 0.208 148 K C 1.348 177.919 176.600 -0.048 0.000 1.048 148 K CA 1.646 57.934 56.287 0.001 0.000 0.928 148 K CB -0.391 31.895 32.500 -0.356 0.000 0.713 148 K HN 0.348 nan 8.250 nan 0.000 0.442 149 V N 0.756 120.567 119.914 -0.172 0.000 2.295 149 V HA -0.230 3.890 4.120 0.001 0.000 0.246 149 V C 1.999 177.882 176.094 -0.351 0.000 1.049 149 V CA 1.787 63.858 62.300 -0.382 0.000 1.024 149 V CB -0.511 30.873 31.823 -0.732 0.000 0.648 149 V HN 0.156 nan 8.190 nan 0.000 0.447 150 F N 0.482 120.376 119.950 -0.094 0.000 2.325 150 F HA 0.052 4.579 4.527 0.001 0.000 0.299 150 F C 2.359 178.154 175.800 -0.008 0.000 1.090 150 F CA 0.968 58.939 58.000 -0.049 0.000 1.392 150 F CB -0.801 38.180 39.000 -0.031 0.000 1.053 150 F HN 0.065 nan 8.300 nan 0.000 0.521 151 A N 0.029 122.957 122.820 0.181 0.000 1.902 151 A HA -0.240 4.080 4.320 0.001 0.000 0.217 151 A C 2.237 179.883 177.584 0.103 0.000 1.181 151 A CA 1.919 54.068 52.037 0.186 0.000 0.623 151 A CB -0.677 18.491 19.000 0.280 0.000 0.818 151 A HN 0.350 nan 8.150 nan 0.000 0.443 152 K N -0.233 120.086 120.400 -0.136 0.000 2.025 152 K HA -0.065 4.255 4.320 0.001 0.000 0.207 152 K C 1.777 178.336 176.600 -0.068 0.000 1.049 152 K CA 1.562 57.640 56.287 -0.349 0.000 0.933 152 K CB -0.357 31.860 32.500 -0.470 0.000 0.714 152 K HN 0.447 nan 8.250 nan 0.000 0.438 153 I N 1.229 121.753 120.570 -0.076 0.000 2.208 153 I HA -0.313 3.857 4.170 0.001 0.000 0.245 153 I C 2.473 178.620 176.117 0.051 0.000 1.097 153 I CA 1.324 62.606 61.300 -0.031 0.000 1.363 153 I CB -0.400 37.554 38.000 -0.077 0.000 1.051 153 I HN 0.318 nan 8.210 nan 0.000 0.413 154 A N 0.669 123.544 122.820 0.091 0.000 1.883 154 A HA -0.219 4.102 4.320 0.001 0.000 0.217 154 A C 2.545 180.189 177.584 0.101 0.000 1.186 154 A CA 2.068 54.163 52.037 0.097 0.000 0.624 154 A CB -0.939 18.121 19.000 0.101 0.000 0.822 154 A HN 0.448 nan 8.150 nan 0.000 0.444 155 A N -0.120 122.792 122.820 0.153 0.000 1.933 155 A HA -0.177 4.144 4.320 0.001 0.000 0.218 155 A C 1.760 179.416 177.584 0.119 0.000 1.175 155 A CA 1.821 53.955 52.037 0.161 0.000 0.628 155 A CB -0.591 18.602 19.000 0.321 0.000 0.814 155 A HN 0.483 nan 8.150 nan 0.000 0.444 156 D N -0.120 120.345 120.400 0.107 0.000 2.123 156 D HA -0.163 4.478 4.640 0.001 0.000 0.196 156 D C 1.943 178.280 176.300 0.061 0.000 0.992 156 D CA 1.567 55.611 54.000 0.075 0.000 0.833 156 D CB -0.350 40.474 40.800 0.040 0.000 0.954 156 D HN 0.529 nan 8.370 nan 0.000 0.455 157 M N -0.161 119.472 119.600 0.054 0.000 2.419 157 M HA 0.031 4.511 4.480 0.001 0.000 0.264 157 M C 1.864 178.189 176.300 0.042 0.000 1.082 157 M CA 0.817 56.143 55.300 0.044 0.000 1.119 157 M CB 0.245 32.870 32.600 0.042 0.000 1.398 157 M HN -0.055 nan 8.290 nan 0.000 0.453 158 A N 0.802 123.649 122.820 0.046 0.000 2.288 158 A HA 0.093 4.414 4.320 0.001 0.000 0.216 158 A C 0.772 178.366 177.584 0.016 0.000 1.199 158 A CA -0.299 51.757 52.037 0.032 0.000 0.891 158 A CB -0.081 18.940 19.000 0.036 0.000 0.923 158 A HN 0.449 nan 8.150 nan 0.000 0.500 159 K N 1.248 121.668 120.400 0.034 0.000 2.258 159 K HA 0.462 4.782 4.320 0.001 0.000 0.264 159 K C -2.617 173.970 176.600 -0.021 0.000 1.007 159 K CA -1.254 55.047 56.287 0.022 0.000 0.941 159 K CB 0.325 32.879 32.500 0.090 0.000 0.966 159 K HN 0.049 nan 8.250 nan 0.000 0.480 160 P HA 0.089 nan 4.420 nan 0.000 0.281 160 P C -0.861 176.344 177.300 -0.159 0.000 1.281 160 P CA -0.595 62.354 63.100 -0.252 0.000 0.811 160 P CB 0.284 31.531 31.700 -0.755 0.000 1.154 161 N N -1.482 117.157 118.700 -0.101 0.000 2.698 161 N HA -0.150 4.590 4.740 0.001 0.000 0.258 161 N C -0.119 175.351 175.510 -0.067 0.000 0.978 161 N CA 1.201 54.207 53.050 -0.075 0.000 0.777 161 N CB -1.306 37.139 38.487 -0.070 0.000 0.907 161 N HN 0.760 nan 8.380 nan 0.000 0.543 162 G N -0.292 108.473 108.800 -0.058 0.000 2.788 162 G HA2 0.804 4.765 3.960 0.001 0.000 0.293 162 G HA3 0.804 4.765 3.960 0.001 0.000 0.293 162 G C -0.953 173.916 174.900 -0.051 0.000 1.305 162 G CA -0.557 44.519 45.100 -0.040 0.000 1.005 162 G HN 0.486 nan 8.290 nan 0.000 0.496 163 I N -0.508 120.047 120.570 -0.024 0.000 2.715 163 I HA 0.595 4.766 4.170 0.001 0.000 0.288 163 I C -1.568 174.597 176.117 0.080 0.000 1.371 163 I CA -0.768 60.505 61.300 -0.044 0.000 1.056 163 I CB 2.017 39.879 38.000 -0.231 0.000 1.339 163 I HN 0.561 nan 8.210 nan 0.000 0.425 164 K N 6.171 126.621 120.400 0.083 0.000 2.501 164 K HA 0.714 5.034 4.320 0.001 0.000 0.252 164 K C -2.109 174.542 176.600 0.085 0.000 0.934 164 K CA -0.579 55.775 56.287 0.112 0.000 0.797 164 K CB 2.347 34.888 32.500 0.068 0.000 1.270 164 K HN 0.356 nan 8.250 nan 0.000 0.431 165 V N 5.409 125.356 119.914 0.055 0.000 2.435 165 V HA 0.452 4.572 4.120 0.001 0.000 0.290 165 V C -0.235 175.764 176.094 -0.159 0.000 1.030 165 V CA -0.686 61.556 62.300 -0.097 0.000 0.881 165 V CB 1.392 33.129 31.823 -0.144 0.000 0.983 165 V HN 0.682 nan 8.190 nan 0.000 0.445 166 I N 5.056 125.497 120.570 -0.215 0.000 2.337 166 I HA 0.285 4.455 4.170 0.001 0.000 0.285 166 I C 0.067 175.983 176.117 -0.335 0.000 1.041 166 I CA -0.607 60.582 61.300 -0.186 0.000 1.199 166 I CB 1.138 39.103 38.000 -0.059 0.000 1.370 166 I HN 0.759 nan 8.210 nan 0.000 0.470 167 D N 3.271 123.495 120.400 -0.294 0.000 2.414 167 D HA 0.038 4.678 4.640 0.001 0.000 0.251 167 D C 0.620 176.871 176.300 -0.081 0.000 1.252 167 D CA -0.318 53.563 54.000 -0.198 0.000 0.999 167 D CB 0.792 41.564 40.800 -0.045 0.000 1.093 167 D HN 0.285 nan 8.370 nan 0.000 0.515 168 D N -0.988 119.440 120.400 0.047 0.000 2.149 168 D HA -0.180 4.460 4.640 0.001 0.000 0.198 168 D C 1.585 177.844 176.300 -0.068 0.000 0.990 168 D CA 1.377 55.370 54.000 -0.012 0.000 0.839 168 D CB -0.153 40.668 40.800 0.035 0.000 0.948 168 D HN 0.717 nan 8.370 nan 0.000 0.460 169 E N 0.424 120.597 120.200 -0.045 0.000 2.047 169 E HA -0.214 4.137 4.350 0.001 0.000 0.191 169 E C 1.920 178.474 176.600 -0.077 0.000 0.987 169 E CA 0.936 57.306 56.400 -0.050 0.000 0.799 169 E CB 0.039 29.722 29.700 -0.029 0.000 0.752 169 E HN 0.279 nan 8.360 nan 0.000 0.449 170 E N -0.194 119.951 120.200 -0.092 0.000 2.150 170 E HA -0.149 4.202 4.350 0.001 0.000 0.193 170 E C 2.047 178.550 176.600 -0.162 0.000 0.985 170 E CA 0.994 57.334 56.400 -0.099 0.000 0.814 170 E CB 0.190 29.838 29.700 -0.087 0.000 0.752 170 E HN 0.146 nan 8.360 nan 0.000 0.466 171 V N 1.463 121.203 119.914 -0.289 0.000 2.287 171 V HA -0.311 3.809 4.120 0.001 0.000 0.248 171 V C 2.246 178.146 176.094 -0.323 0.000 1.053 171 V CA 2.211 64.167 62.300 -0.575 0.000 1.027 171 V CB -0.441 30.964 31.823 -0.696 0.000 0.646 171 V HN 0.270 nan 8.190 nan 0.000 0.447 172 K N -0.397 119.894 120.400 -0.182 0.000 2.057 172 K HA -0.211 4.110 4.320 0.001 0.000 0.207 172 K C 2.408 178.977 176.600 -0.052 0.000 1.049 172 K CA 1.587 57.819 56.287 -0.092 0.000 0.931 172 K CB -0.293 32.169 32.500 -0.064 0.000 0.714 172 K HN 0.308 nan 8.250 nan 0.000 0.440 173 R N 1.307 121.776 120.500 -0.051 0.000 2.080 173 R HA -0.127 4.214 4.340 0.001 0.000 0.236 173 R C 2.312 178.614 176.300 0.002 0.000 1.137 173 R CA 1.361 57.447 56.100 -0.022 0.000 0.943 173 R CB -0.333 29.953 30.300 -0.024 0.000 0.846 173 R HN 0.142 nan 8.270 nan 0.000 0.431 174 L N 0.473 121.705 121.223 0.015 0.000 2.079 174 L HA -0.208 4.133 4.340 0.001 0.000 0.210 174 L C 2.467 179.400 176.870 0.106 0.000 1.081 174 L CA 1.163 56.056 54.840 0.089 0.000 0.752 174 L CB -0.353 41.832 42.059 0.211 0.000 0.896 174 L HN 0.305 nan 8.230 nan 0.000 0.433 175 I N -0.497 120.129 120.570 0.094 0.000 2.208 175 I HA -0.331 3.839 4.170 0.001 0.000 0.245 175 I C 2.754 178.896 176.117 0.040 0.000 1.097 175 I CA 1.423 62.773 61.300 0.083 0.000 1.363 175 I CB -0.230 37.803 38.000 0.056 0.000 1.051 175 I HN 0.230 nan 8.210 nan 0.000 0.413 176 R N 0.253 120.767 120.500 0.024 0.000 2.062 176 R HA -0.079 4.262 4.340 0.001 0.000 0.226 176 R C 1.885 178.194 176.300 0.015 0.000 1.125 176 R CA 1.259 57.368 56.100 0.014 0.000 0.966 176 R CB -0.075 30.228 30.300 0.006 0.000 0.861 176 R HN 0.435 nan 8.270 nan 0.000 0.433 177 E N 0.076 120.287 120.200 0.019 0.000 2.413 177 E HA 0.032 4.382 4.350 0.001 0.000 0.203 177 E C -0.209 176.402 176.600 0.017 0.000 0.957 177 E CA -0.334 56.075 56.400 0.015 0.000 0.950 177 E CB 0.350 30.058 29.700 0.012 0.000 0.957 177 E HN -0.032 nan 8.360 nan 0.000 0.497 178 L N 2.954 124.194 121.223 0.028 0.000 2.462 178 L HA 0.027 4.368 4.340 0.001 0.000 0.272 178 L C -0.018 176.854 176.870 0.005 0.000 1.166 178 L CA 0.128 54.981 54.840 0.022 0.000 0.880 178 L CB 0.374 42.454 42.059 0.036 0.000 1.142 178 L HN -0.127 nan 8.230 nan 0.000 0.473 179 D N 4.269 124.668 120.400 -0.001 0.000 2.520 179 D HA -0.141 4.499 4.640 0.001 0.000 0.243 179 D C 1.323 177.613 176.300 -0.017 0.000 1.160 179 D CA 0.496 54.491 54.000 -0.008 0.000 0.877 179 D CB 0.520 41.315 40.800 -0.008 0.000 1.150 179 D HN 0.711 nan 8.370 nan 0.000 0.494 180 I N 3.645 124.203 120.570 -0.019 0.000 2.700 180 I HA -0.265 3.906 4.170 0.001 0.000 0.261 180 I C 1.978 178.079 176.117 -0.027 0.000 1.219 180 I CA 0.927 62.209 61.300 -0.029 0.000 1.463 180 I CB 0.164 38.150 38.000 -0.023 0.000 1.092 180 I HN 0.517 nan 8.210 nan 0.000 0.452 181 A N 0.001 122.808 122.820 -0.021 0.000 2.019 181 A HA -0.214 4.107 4.320 0.001 0.000 0.219 181 A C 1.699 179.268 177.584 -0.025 0.000 1.164 181 A CA 1.839 53.865 52.037 -0.019 0.000 0.644 181 A CB -0.423 18.568 19.000 -0.015 0.000 0.805 181 A HN 0.443 nan 8.150 nan 0.000 0.449 182 D N -0.560 119.821 120.400 -0.031 0.000 2.340 182 D HA 0.132 4.772 4.640 0.001 0.000 0.220 182 D C 0.127 176.386 176.300 -0.068 0.000 1.039 182 D CA 0.167 54.144 54.000 -0.039 0.000 0.866 182 D CB 0.058 40.840 40.800 -0.031 0.000 0.913 182 D HN 0.161 nan 8.370 nan 0.000 0.523 183 V N 2.546 122.415 119.914 -0.076 0.000 2.530 183 V HA 0.122 4.243 4.120 0.001 0.000 0.282 183 V C -1.980 174.080 176.094 -0.056 0.000 1.048 183 V CA -1.533 60.699 62.300 -0.114 0.000 0.997 183 V CB 1.114 32.856 31.823 -0.135 0.000 0.987 183 V HN -0.095 nan 8.190 nan 0.000 0.477 184 P HA 0.136 nan 4.420 nan 0.000 0.261 184 P C 0.900 178.202 177.300 0.003 0.000 1.173 184 P CA 1.555 64.626 63.100 -0.047 0.000 0.760 184 P CB 0.358 32.006 31.700 -0.087 0.000 0.783 185 G N 2.702 111.475 108.800 -0.045 0.000 2.175 185 G HA2 -0.183 3.777 3.960 0.001 0.000 0.244 185 G HA3 -0.183 3.777 3.960 0.001 0.000 0.244 185 G C -0.002 174.882 174.900 -0.026 0.000 0.982 185 G CA -0.513 44.539 45.100 -0.080 0.000 0.641 185 G HN 0.477 nan 8.290 nan 0.000 0.527 186 I N 2.387 122.959 120.570 0.003 0.000 2.371 186 I HA 0.544 4.714 4.170 0.001 0.000 0.282 186 I C 1.169 177.278 176.117 -0.012 0.000 1.031 186 I CA -0.417 60.886 61.300 0.005 0.000 1.180 186 I CB 0.192 38.201 38.000 0.015 0.000 1.336 186 I HN 0.149 nan 8.210 nan 0.000 0.467 187 G N 4.641 113.430 108.800 -0.017 0.000 2.531 187 G HA2 0.235 4.195 3.960 0.001 0.000 0.281 187 G HA3 0.235 4.195 3.960 0.001 0.000 0.281 187 G C 0.671 175.562 174.900 -0.016 0.000 1.382 187 G CA -0.476 44.613 45.100 -0.019 0.000 1.045 187 G HN 0.596 nan 8.290 nan 0.000 0.533 188 N N -1.002 117.689 118.700 -0.016 0.000 2.120 188 N HA -0.108 4.633 4.740 0.001 0.000 0.188 188 N C 2.248 177.750 175.510 -0.014 0.000 1.024 188 N CA 0.642 53.683 53.050 -0.014 0.000 0.852 188 N CB -0.039 38.440 38.487 -0.013 0.000 1.003 188 N HN 0.376 nan 8.380 nan 0.000 0.424 189 I N 0.816 121.377 120.570 -0.015 0.000 2.179 189 I HA -0.240 3.931 4.170 0.001 0.000 0.242 189 I C 2.094 178.201 176.117 -0.016 0.000 1.088 189 I CA 1.122 62.413 61.300 -0.016 0.000 1.357 189 I CB -0.382 37.608 38.000 -0.017 0.000 1.051 189 I HN 0.174 nan 8.210 nan 0.000 0.409 190 T N 0.685 115.230 114.554 -0.016 0.000 2.737 190 T HA -0.115 4.235 4.350 0.001 0.000 0.265 190 T C 2.090 176.783 174.700 -0.012 0.000 1.038 190 T CA 1.284 63.376 62.100 -0.014 0.000 1.144 190 T CB -0.395 68.468 68.868 -0.009 0.000 0.866 190 T HN 0.450 nan 8.240 nan 0.000 0.434 191 A N 1.567 124.381 122.820 -0.011 0.000 1.917 191 A HA -0.188 4.132 4.320 0.001 0.000 0.219 191 A C 2.235 179.811 177.584 -0.012 0.000 1.182 191 A CA 2.103 54.133 52.037 -0.011 0.000 0.633 191 A CB -0.614 18.380 19.000 -0.011 0.000 0.819 191 A HN 0.465 nan 8.150 nan 0.000 0.448 192 E N 0.071 120.263 120.200 -0.012 0.000 2.107 192 E HA -0.101 4.249 4.350 0.001 0.000 0.191 192 E C 1.930 178.522 176.600 -0.014 0.000 0.982 192 E CA 1.544 57.937 56.400 -0.012 0.000 0.809 192 E CB -0.212 29.481 29.700 -0.012 0.000 0.756 192 E HN 0.615 nan 8.360 nan 0.000 0.459 193 K N -0.151 120.240 120.400 -0.016 0.000 2.097 193 K HA -0.106 4.214 4.320 0.001 0.000 0.206 193 K C 2.183 178.771 176.600 -0.020 0.000 1.049 193 K CA 1.333 57.608 56.287 -0.020 0.000 0.933 193 K CB -0.177 32.309 32.500 -0.023 0.000 0.717 193 K HN 0.185 nan 8.250 nan 0.000 0.442 194 L N 0.705 121.917 121.223 -0.018 0.000 2.027 194 L HA -0.186 4.154 4.340 0.001 0.000 0.206 194 L C 2.233 179.094 176.870 -0.015 0.000 1.074 194 L CA 1.059 55.889 54.840 -0.017 0.000 0.745 194 L CB -0.259 41.792 42.059 -0.013 0.000 0.898 194 L HN -0.020 nan 8.230 nan 0.000 0.433 195 K N 0.546 120.938 120.400 -0.013 0.000 2.103 195 K HA -0.161 4.159 4.320 0.001 0.000 0.207 195 K C 1.959 178.552 176.600 -0.011 0.000 1.048 195 K CA 1.320 57.601 56.287 -0.011 0.000 0.930 195 K CB -0.270 32.224 32.500 -0.009 0.000 0.716 195 K HN 0.150 nan 8.250 nan 0.000 0.444 196 K N 0.046 120.439 120.400 -0.012 0.000 2.360 196 K HA -0.029 4.291 4.320 0.001 0.000 0.201 196 K C 1.560 178.152 176.600 -0.014 0.000 1.046 196 K CA 0.750 57.029 56.287 -0.013 0.000 0.945 196 K CB -0.015 32.477 32.500 -0.014 0.000 0.750 196 K HN 0.118 nan 8.250 nan 0.000 0.464 197 L N -0.835 120.379 121.223 -0.016 0.000 2.567 197 L HA 0.093 4.434 4.340 0.001 0.000 0.225 197 L C 1.141 178.004 176.870 -0.011 0.000 1.119 197 L CA 0.331 55.161 54.840 -0.016 0.000 0.871 197 L CB 0.293 42.338 42.059 -0.023 0.000 1.036 197 L HN 0.376 nan 8.230 nan 0.000 0.459 198 G N 0.894 109.688 108.800 -0.010 0.000 2.157 198 G HA2 -0.281 3.679 3.960 0.001 0.000 0.248 198 G HA3 -0.281 3.679 3.960 0.001 0.000 0.248 198 G C 0.200 175.097 174.900 -0.006 0.000 0.979 198 G CA -0.225 44.871 45.100 -0.007 0.000 0.650 198 G HN 0.267 nan 8.290 nan 0.000 0.529 199 I N 1.206 121.771 120.570 -0.008 0.000 2.337 199 I HA 0.293 4.464 4.170 0.001 0.000 0.291 199 I C 0.837 176.949 176.117 -0.007 0.000 1.046 199 I CA -0.511 60.785 61.300 -0.007 0.000 1.324 199 I CB 0.967 38.962 38.000 -0.009 0.000 1.409 199 I HN -0.005 nan 8.210 nan 0.000 0.494 200 N N 4.899 123.596 118.700 -0.006 0.000 2.239 200 N HA 0.157 4.897 4.740 0.001 0.000 0.208 200 N C -0.191 175.316 175.510 -0.006 0.000 1.200 200 N CA 0.268 53.314 53.050 -0.006 0.000 0.895 200 N CB 0.773 39.258 38.487 -0.004 0.000 1.085 200 N HN 0.448 nan 8.380 nan 0.000 0.500 201 K N 0.190 120.587 120.400 -0.005 0.000 2.443 201 K HA 0.368 4.688 4.320 0.001 0.000 0.251 201 K C 0.988 177.585 176.600 -0.005 0.000 0.972 201 K CA -0.639 55.646 56.287 -0.003 0.000 0.833 201 K CB 1.735 34.236 32.500 0.003 0.000 1.317 201 K HN -0.197 nan 8.250 nan 0.000 0.441 202 L N 0.823 122.043 121.223 -0.005 0.000 2.017 202 L HA -0.183 4.158 4.340 0.001 0.000 0.208 202 L C 2.351 179.222 176.870 0.002 0.000 1.073 202 L CA 1.127 55.961 54.840 -0.012 0.000 0.745 202 L CB -0.308 41.746 42.059 -0.008 0.000 0.894 202 L HN 0.468 nan 8.230 nan 0.000 0.432 203 V N 0.313 120.233 119.914 0.010 0.000 2.439 203 V HA -0.349 3.771 4.120 0.001 0.000 0.253 203 V C 1.985 178.086 176.094 0.011 0.000 1.074 203 V CA 2.291 64.598 62.300 0.012 0.000 1.076 203 V CB -0.430 31.400 31.823 0.011 0.000 0.664 203 V HN 0.515 nan 8.190 nan 0.000 0.461 204 D N -0.053 120.352 120.400 0.008 0.000 2.218 204 D HA -0.142 4.499 4.640 0.001 0.000 0.204 204 D C 2.235 178.543 176.300 0.014 0.000 0.976 204 D CA 1.843 55.848 54.000 0.008 0.000 0.853 204 D CB -0.432 40.370 40.800 0.003 0.000 0.939 204 D HN 0.741 nan 8.370 nan 0.000 0.481 205 T N -1.188 113.375 114.554 0.015 0.000 3.007 205 T HA -0.046 4.304 4.350 0.001 0.000 0.270 205 T C 2.141 176.871 174.700 0.050 0.000 1.107 205 T CA 0.441 62.558 62.100 0.028 0.000 1.118 205 T CB -0.344 68.540 68.868 0.026 0.000 0.889 205 T HN 0.152 nan 8.240 nan 0.000 0.506 206 L N 1.496 122.743 121.223 0.039 0.000 2.341 206 L HA 0.129 4.469 4.340 0.001 0.000 0.214 206 L C 2.925 179.820 176.870 0.041 0.000 1.115 206 L CA 0.990 55.856 54.840 0.043 0.000 0.820 206 L CB -0.313 41.763 42.059 0.029 0.000 0.944 206 L HN 0.449 nan 8.230 nan 0.000 0.452 207 S N -0.738 114.982 115.700 0.033 0.000 2.483 207 S HA 0.089 4.560 4.470 0.001 0.000 0.221 207 S C 0.875 175.494 174.600 0.032 0.000 1.030 207 S CA -0.373 57.843 58.200 0.028 0.000 0.925 207 S CB -0.066 63.145 63.200 0.018 0.000 0.795 207 S HN 0.230 nan 8.310 nan 0.000 0.511 208 I N 2.544 123.134 120.570 0.033 0.000 2.692 208 I HA 0.117 4.287 4.170 0.001 0.000 0.284 208 I C 0.465 176.614 176.117 0.052 0.000 1.159 208 I CA -0.335 60.983 61.300 0.030 0.000 1.423 208 I CB 0.769 38.778 38.000 0.014 0.000 1.380 208 I HN 0.306 nan 8.210 nan 0.000 0.580 209 E N 5.136 125.363 120.200 0.045 0.000 2.452 209 E HA -0.139 4.211 4.350 0.001 0.000 0.261 209 E C 0.284 176.938 176.600 0.091 0.000 0.987 209 E CA 0.118 56.561 56.400 0.070 0.000 0.926 209 E CB 0.624 30.351 29.700 0.045 0.000 0.934 209 E HN 0.616 nan 8.360 nan 0.000 0.452 210 F N 4.841 124.794 119.950 0.005 0.000 2.102 210 F HA -0.218 4.310 4.527 0.001 0.000 0.298 210 F C 1.546 177.350 175.800 0.007 0.000 1.105 210 F CA 1.812 59.816 58.000 0.007 0.000 1.239 210 F CB 0.149 39.153 39.000 0.008 0.000 0.991 210 F HN 0.572 nan 8.300 nan 0.000 0.474 211 D N 0.293 120.709 120.400 0.027 0.000 2.178 211 D HA -0.189 4.452 4.640 0.001 0.000 0.201 211 D C 2.183 178.409 176.300 -0.123 0.000 0.980 211 D CA 1.073 55.035 54.000 -0.062 0.000 0.842 211 D CB -0.356 40.471 40.800 0.044 0.000 0.948 211 D HN 0.354 nan 8.370 nan 0.000 0.472 212 K N 0.142 120.492 120.400 -0.083 0.000 2.002 212 K HA -0.142 4.179 4.320 0.001 0.000 0.209 212 K C 2.117 178.640 176.600 -0.129 0.000 1.048 212 K CA 0.565 56.804 56.287 -0.079 0.000 0.930 212 K CB -0.178 32.298 32.500 -0.041 0.000 0.714 212 K HN -0.021 nan 8.250 nan 0.000 0.438 213 L N 2.033 123.149 121.223 -0.178 0.000 1.989 213 L HA -0.210 4.131 4.340 0.001 0.000 0.211 213 L C 2.306 179.003 176.870 -0.288 0.000 1.071 213 L CA 1.925 56.640 54.840 -0.208 0.000 0.749 213 L CB -0.616 41.323 42.059 -0.200 0.000 0.890 213 L HN 0.126 nan 8.230 nan 0.000 0.431 214 K N -0.881 119.211 120.400 -0.513 0.000 2.020 214 K HA -0.181 4.139 4.320 0.001 0.000 0.212 214 K C 1.999 178.470 176.600 -0.215 0.000 1.050 214 K CA 1.700 57.717 56.287 -0.450 0.000 0.929 214 K CB -0.831 31.286 32.500 -0.639 0.000 0.714 214 K HN 0.483 nan 8.250 nan 0.000 0.443 215 G N 0.929 109.627 108.800 -0.170 0.000 2.475 215 G HA2 -0.279 3.681 3.960 0.001 0.000 0.220 215 G HA3 -0.279 3.681 3.960 0.001 0.000 0.220 215 G C 1.341 176.194 174.900 -0.078 0.000 1.125 215 G CA 1.114 46.157 45.100 -0.095 0.000 0.755 215 G HN 0.288 nan 8.290 nan 0.000 0.565 216 M N 0.340 119.886 119.600 -0.089 0.000 2.216 216 M HA 0.276 4.756 4.480 0.001 0.000 0.264 216 M C 2.242 178.507 176.300 -0.059 0.000 1.080 216 M CA 0.866 56.127 55.300 -0.065 0.000 1.153 216 M CB -0.089 32.474 32.600 -0.061 0.000 1.356 216 M HN 0.416 nan 8.290 nan 0.000 0.432 217 I N -3.384 117.142 120.570 -0.072 0.000 4.082 217 I HA 0.541 4.712 4.170 0.001 0.000 0.337 217 I C 0.572 176.660 176.117 -0.049 0.000 1.352 217 I CA 0.119 61.388 61.300 -0.052 0.000 1.097 217 I CB -0.172 37.804 38.000 -0.039 0.000 1.048 217 I HN 0.298 nan 8.210 nan 0.000 0.393 218 G N 2.317 111.076 108.800 -0.068 0.000 2.692 218 G HA2 -0.228 3.733 3.960 0.001 0.000 0.686 218 G HA3 -0.228 3.733 3.960 0.001 0.000 0.686 218 G C 0.082 174.953 174.900 -0.049 0.000 1.243 218 G CA 0.132 45.202 45.100 -0.050 0.000 0.782 218 G HN 0.480 nan 8.290 nan 0.000 0.625 219 E N 0.424 120.617 120.200 -0.012 0.000 2.110 219 E HA -0.038 4.312 4.350 0.001 0.000 0.193 219 E C 2.741 179.412 176.600 0.119 0.000 0.988 219 E CA 2.044 58.483 56.400 0.064 0.000 0.804 219 E CB -0.194 29.575 29.700 0.116 0.000 0.745 219 E HN 1.082 nan 8.360 nan 0.000 0.458 220 A N 1.385 124.249 122.820 0.074 0.000 1.845 220 A HA -0.209 4.111 4.320 0.001 0.000 0.215 220 A C 2.103 179.757 177.584 0.116 0.000 1.195 220 A CA 1.793 53.877 52.037 0.079 0.000 0.616 220 A CB -0.437 18.577 19.000 0.023 0.000 0.832 220 A HN 0.141 nan 8.150 nan 0.000 0.443 221 K N -0.537 119.910 120.400 0.079 0.000 2.148 221 K HA -0.028 4.293 4.320 0.001 0.000 0.204 221 K C 2.289 178.995 176.600 0.177 0.000 1.050 221 K CA 0.912 57.280 56.287 0.135 0.000 0.942 221 K CB -0.281 32.258 32.500 0.065 0.000 0.724 221 K HN 0.463 nan 8.250 nan 0.000 0.446 222 A N 1.855 124.733 122.820 0.098 0.000 1.858 222 A HA -0.214 4.107 4.320 0.001 0.000 0.216 222 A C 1.900 179.633 177.584 0.248 0.000 1.190 222 A CA 1.601 53.688 52.037 0.083 0.000 0.617 222 A CB -0.331 18.574 19.000 -0.159 0.000 0.827 222 A HN 0.177 nan 8.150 nan 0.000 0.443 223 K N -1.738 118.856 120.400 0.324 0.000 2.063 223 K HA -0.185 4.135 4.320 0.001 0.000 0.208 223 K C 1.997 178.739 176.600 0.236 0.000 1.048 223 K CA 1.745 58.207 56.287 0.291 0.000 0.928 223 K CB -0.422 32.219 32.500 0.235 0.000 0.713 223 K HN 0.621 nan 8.250 nan 0.000 0.442 224 Y N 1.830 122.200 120.300 0.117 0.000 2.097 224 Y HA -0.228 4.322 4.550 0.000 0.000 0.282 224 Y C 1.754 177.707 175.900 0.090 0.000 1.152 224 Y CA 1.480 59.649 58.100 0.115 0.000 1.136 224 Y CB -0.406 38.098 38.460 0.074 0.000 0.975 224 Y HN -0.071 nan 8.280 nan 0.000 0.498 225 L N -0.423 120.746 121.223 -0.089 0.000 2.056 225 L HA -0.211 4.129 4.340 0.001 0.000 0.207 225 L C 2.511 179.322 176.870 -0.099 0.000 1.078 225 L CA 1.424 56.137 54.840 -0.211 0.000 0.749 225 L CB -0.545 41.482 42.059 -0.054 0.000 0.901 225 L HN 0.278 nan 8.230 nan 0.000 0.433 226 I N -0.299 120.284 120.570 0.020 0.000 2.252 226 I HA -0.288 3.883 4.170 0.001 0.000 0.245 226 I C 2.845 178.982 176.117 0.033 0.000 1.102 226 I CA 1.533 62.864 61.300 0.051 0.000 1.385 226 I CB -0.345 37.726 38.000 0.120 0.000 1.064 226 I HN 0.353 nan 8.210 nan 0.000 0.414 227 S N 1.396 117.125 115.700 0.048 0.000 2.383 227 S HA -0.176 4.295 4.470 0.001 0.000 0.229 227 S C 2.012 176.659 174.600 0.079 0.000 1.030 227 S CA 1.068 59.314 58.200 0.075 0.000 1.002 227 S CB -0.858 62.421 63.200 0.131 0.000 0.829 227 S HN 0.400 nan 8.310 nan 0.000 0.467 228 L N 1.391 122.604 121.223 -0.016 0.000 2.005 228 L HA -0.012 4.328 4.340 0.001 0.000 0.207 228 L C 3.258 180.155 176.870 0.044 0.000 1.072 228 L CA 1.296 56.118 54.840 -0.031 0.000 0.744 228 L CB -0.890 40.987 42.059 -0.303 0.000 0.895 228 L HN 0.485 nan 8.230 nan 0.000 0.433 229 A N -0.219 122.602 122.820 0.002 0.000 2.019 229 A HA -0.189 4.131 4.320 0.001 0.000 0.219 229 A C 2.271 179.875 177.584 0.033 0.000 1.164 229 A CA 1.373 53.425 52.037 0.025 0.000 0.644 229 A CB -0.480 18.526 19.000 0.010 0.000 0.805 229 A HN 0.345 nan 8.150 nan 0.000 0.449 230 R N -1.226 119.296 120.500 0.035 0.000 2.313 230 R HA 0.003 4.344 4.340 0.001 0.000 0.199 230 R C 0.046 176.368 176.300 0.037 0.000 0.958 230 R CA 0.531 56.650 56.100 0.031 0.000 1.047 230 R CB 0.036 30.353 30.300 0.028 0.000 0.955 230 R HN 0.425 nan 8.270 nan 0.000 0.481 231 D N 1.057 121.492 120.400 0.058 0.000 2.800 231 D HA -0.179 4.461 4.640 0.001 0.000 0.232 231 D C -0.442 175.902 176.300 0.074 0.000 1.137 231 D CA 1.062 55.099 54.000 0.061 0.000 0.718 231 D CB -0.901 39.904 40.800 0.009 0.000 1.084 231 D HN 0.484 nan 8.370 nan 0.000 0.432 232 E N -0.790 119.466 120.200 0.094 0.000 2.660 232 E HA 0.033 4.384 4.350 0.001 0.000 0.216 232 E C 0.057 176.719 176.600 0.104 0.000 0.986 232 E CA -0.542 55.903 56.400 0.075 0.000 1.037 232 E CB 0.538 30.262 29.700 0.040 0.000 1.041 232 E HN 0.420 nan 8.360 nan 0.000 0.480 233 Y N 2.978 123.299 120.300 0.036 0.000 2.526 233 Y HA -0.025 4.525 4.550 0.001 0.000 0.330 233 Y C 0.974 176.903 175.900 0.048 0.000 1.156 233 Y CA 0.483 58.607 58.100 0.040 0.000 1.419 233 Y CB 0.420 38.903 38.460 0.037 0.000 1.250 233 Y HN 0.036 nan 8.280 nan 0.000 0.540 234 N N 1.767 120.177 118.700 -0.484 0.000 2.129 234 N HA -0.016 4.724 4.740 0.001 0.000 0.222 234 N C -0.808 174.490 175.510 -0.354 0.000 1.303 234 N CA 0.015 52.897 53.050 -0.280 0.000 0.897 234 N CB -0.118 38.278 38.487 -0.151 0.000 1.093 234 N HN 0.493 nan 8.380 nan 0.000 0.501 235 E N 3.397 123.191 120.200 -0.676 0.000 3.311 235 E HA -0.044 4.307 4.350 0.001 0.000 0.264 235 E C -1.925 174.577 176.600 -0.164 0.000 0.875 235 E CA -0.080 56.093 56.400 -0.379 0.000 0.969 235 E CB 0.009 29.488 29.700 -0.369 0.000 0.910 235 E HN 0.440 nan 8.360 nan 0.000 0.548 236 P HA 0.134 nan 4.420 nan 0.000 0.274 236 P C 0.082 177.360 177.300 -0.037 0.000 1.237 236 P CA -0.530 62.540 63.100 -0.050 0.000 0.793 236 P CB 0.617 32.294 31.700 -0.038 0.000 0.977 237 I N 2.533 123.101 120.570 -0.003 0.000 2.436 237 I HA 0.129 4.299 4.170 0.001 0.000 0.289 237 I C 1.217 177.348 176.117 0.023 0.000 1.083 237 I CA 0.649 61.960 61.300 0.019 0.000 1.372 237 I CB -0.492 37.553 38.000 0.074 0.000 1.408 237 I HN 0.180 nan 8.210 nan 0.000 0.516 238 R N 3.317 123.828 120.500 0.018 0.000 2.744 238 R HA 0.488 4.828 4.340 0.001 0.000 0.279 238 R C -0.604 175.718 176.300 0.038 0.000 0.977 238 R CA -0.926 55.187 56.100 0.021 0.000 0.906 238 R CB 1.814 32.117 30.300 0.004 0.000 1.197 238 R HN 0.393 nan 8.270 nan 0.000 0.463 239 T N 3.449 118.026 114.554 0.039 0.000 2.784 239 T HA 0.086 4.436 4.350 0.001 0.000 0.291 239 T C 0.319 175.045 174.700 0.043 0.000 0.942 239 T CA 0.164 62.291 62.100 0.046 0.000 1.161 239 T CB 0.032 68.925 68.868 0.040 0.000 0.885 239 T HN 0.158 nan 8.240 nan 0.000 0.534 240 R N 2.374 122.905 120.500 0.051 0.000 2.390 240 R HA 0.414 4.754 4.340 0.001 0.000 0.291 240 R C -0.576 175.756 176.300 0.052 0.000 1.070 240 R CA -0.497 55.632 56.100 0.048 0.000 1.014 240 R CB 0.763 31.095 30.300 0.054 0.000 1.007 240 R HN 0.352 nan 8.270 nan 0.000 0.466 241 V N 3.941 123.887 119.914 0.054 0.000 2.417 241 V HA 0.274 4.394 4.120 0.001 0.000 0.291 241 V C 0.544 176.693 176.094 0.092 0.000 1.024 241 V CA -0.899 61.443 62.300 0.070 0.000 0.861 241 V CB 1.504 33.371 31.823 0.072 0.000 0.985 241 V HN 0.680 nan 8.190 nan 0.000 0.436 242 R N 3.338 123.906 120.500 0.113 0.000 2.538 242 R HA 0.099 4.439 4.340 0.001 0.000 0.282 242 R C 0.728 177.188 176.300 0.266 0.000 1.009 242 R CA 0.441 56.637 56.100 0.160 0.000 1.063 242 R CB 0.406 30.791 30.300 0.142 0.000 0.945 242 R HN 0.704 nan 8.270 nan 0.000 0.414 243 K N 0.952 121.467 120.400 0.192 0.000 2.391 243 K HA 0.083 4.403 4.320 0.001 0.000 0.197 243 K C -0.159 176.390 176.600 -0.085 0.000 1.087 243 K CA 0.257 56.579 56.287 0.059 0.000 1.012 243 K CB 0.943 33.434 32.500 -0.015 0.000 0.925 243 K HN 0.667 nan 8.250 nan 0.000 0.547 244 S N 0.223 115.994 115.700 0.118 0.000 2.537 244 S HA 0.603 5.073 4.470 0.001 0.000 0.270 244 S C -1.051 173.717 174.600 0.279 0.000 1.142 244 S CA -0.924 57.348 58.200 0.119 0.000 0.870 244 S CB 1.628 64.823 63.200 -0.009 0.000 1.112 244 S HN 0.069 nan 8.310 nan 0.000 0.466 245 I N 1.436 122.215 120.570 0.349 0.000 2.534 245 I HA 0.748 4.918 4.170 0.001 0.000 0.288 245 I C 0.321 176.600 176.117 0.270 0.000 1.077 245 I CA -0.349 61.114 61.300 0.273 0.000 1.051 245 I CB 2.155 40.299 38.000 0.239 0.000 1.234 245 I HN 1.089 nan 8.210 nan 0.000 0.425 246 G N 4.033 112.948 108.800 0.191 0.000 2.606 246 G HA2 0.798 4.758 3.960 0.001 0.000 0.300 246 G HA3 0.798 4.758 3.960 0.001 0.000 0.300 246 G C -1.983 173.004 174.900 0.145 0.000 1.360 246 G CA -0.651 44.552 45.100 0.172 0.000 0.783 246 G HN 0.503 nan 8.290 nan 0.000 0.484 247 R N -0.876 119.699 120.500 0.126 0.000 2.563 247 R HA 0.585 4.926 4.340 0.001 0.000 0.262 247 R C -1.983 174.370 176.300 0.087 0.000 1.128 247 R CA -0.542 55.627 56.100 0.116 0.000 0.969 247 R CB 0.950 31.341 30.300 0.151 0.000 1.251 247 R HN 0.510 nan 8.270 nan 0.000 0.442 248 I N 4.562 125.173 120.570 0.067 0.000 2.436 248 I HA 0.469 4.640 4.170 0.001 0.000 0.289 248 I C -0.569 175.577 176.117 0.048 0.000 1.010 248 I CA -1.265 60.062 61.300 0.046 0.000 1.098 248 I CB 2.193 40.206 38.000 0.023 0.000 1.266 248 I HN 0.266 nan 8.210 nan 0.000 0.434 249 V N 4.613 124.556 119.914 0.049 0.000 2.435 249 V HA 0.323 4.444 4.120 0.001 0.000 0.290 249 V C 0.289 176.369 176.094 -0.023 0.000 1.030 249 V CA -0.542 61.792 62.300 0.057 0.000 0.881 249 V CB 1.838 33.747 31.823 0.143 0.000 0.983 249 V HN 0.699 nan 8.190 nan 0.000 0.445 250 T N 6.856 121.388 114.554 -0.036 0.000 2.851 250 T HA 0.421 4.771 4.350 0.001 0.000 0.298 250 T C 0.179 174.735 174.700 -0.241 0.000 0.977 250 T CA -0.064 61.971 62.100 -0.108 0.000 1.126 250 T CB 0.355 69.189 68.868 -0.058 0.000 0.916 250 T HN 0.463 nan 8.240 nan 0.000 0.529 251 M N 2.409 121.744 119.600 -0.442 0.000 2.283 251 M HA 0.324 4.804 4.480 0.001 0.000 0.314 251 M C 1.672 177.778 176.300 -0.323 0.000 1.153 251 M CA -0.762 54.027 55.300 -0.851 0.000 1.084 251 M CB 0.685 32.713 32.600 -0.953 0.000 1.468 251 M HN 0.425 nan 8.290 nan 0.000 0.474 252 K N 1.150 121.454 120.400 -0.160 0.000 2.097 252 K HA -0.052 4.268 4.320 0.001 0.000 0.205 252 K C 0.293 176.895 176.600 0.003 0.000 1.050 252 K CA 1.378 57.681 56.287 0.025 0.000 0.938 252 K CB 0.290 32.873 32.500 0.137 0.000 0.718 252 K HN 0.685 nan 8.250 nan 0.000 0.442 253 R N -0.616 119.865 120.500 -0.032 0.000 2.739 253 R HA 0.357 4.697 4.340 0.001 0.000 0.271 253 R C -1.161 175.108 176.300 -0.051 0.000 1.010 253 R CA -0.952 55.138 56.100 -0.018 0.000 0.897 253 R CB 0.445 30.753 30.300 0.014 0.000 1.236 253 R HN -0.207 nan 8.270 nan 0.000 0.466 254 N N 0.676 119.355 118.700 -0.034 0.000 2.407 254 N HA 0.126 4.866 4.740 0.001 0.000 0.250 254 N C -0.785 174.708 175.510 -0.028 0.000 1.236 254 N CA 0.322 53.349 53.050 -0.038 0.000 0.879 254 N CB 1.139 39.612 38.487 -0.023 0.000 1.088 254 N HN 0.606 nan 8.380 nan 0.000 0.450 255 S N 0.257 115.937 115.700 -0.032 0.000 2.552 255 S HA 0.442 4.912 4.470 0.001 0.000 0.272 255 S C -0.380 174.210 174.600 -0.017 0.000 1.150 255 S CA -0.743 57.447 58.200 -0.017 0.000 0.849 255 S CB 0.961 64.156 63.200 -0.008 0.000 1.113 255 S HN 0.593 nan 8.310 nan 0.000 0.458 256 R N 1.415 121.910 120.500 -0.008 0.000 2.572 256 R HA 0.270 4.610 4.340 0.001 0.000 0.370 256 R C -0.089 176.209 176.300 -0.003 0.000 1.005 256 R CA -0.324 55.771 56.100 -0.007 0.000 1.146 256 R CB 0.361 30.658 30.300 -0.006 0.000 1.390 256 R HN 0.487 nan 8.270 nan 0.000 0.553 257 N N 1.888 120.589 118.700 0.001 0.000 2.408 257 N HA -0.005 4.735 4.740 0.001 0.000 0.257 257 N C 0.909 176.419 175.510 -0.000 0.000 1.064 257 N CA -0.011 53.042 53.050 0.004 0.000 0.952 257 N CB 1.353 39.847 38.487 0.011 0.000 1.093 257 N HN 0.058 nan 8.380 nan 0.000 0.490 258 L N 4.555 125.775 121.223 -0.005 0.000 2.013 258 L HA -0.145 4.195 4.340 0.001 0.000 0.212 258 L C 1.943 178.793 176.870 -0.033 0.000 1.073 258 L CA 1.849 56.679 54.840 -0.018 0.000 0.753 258 L CB -0.202 41.853 42.059 -0.006 0.000 0.890 258 L HN 0.566 nan 8.230 nan 0.000 0.432 259 E N -0.500 119.692 120.200 -0.013 0.000 2.106 259 E HA -0.254 4.097 4.350 0.001 0.000 0.192 259 E C 2.096 178.685 176.600 -0.017 0.000 0.984 259 E CA 1.268 57.659 56.400 -0.015 0.000 0.806 259 E CB -0.125 29.580 29.700 0.007 0.000 0.750 259 E HN 0.690 nan 8.360 nan 0.000 0.458 260 E N 0.376 120.582 120.200 0.009 0.000 2.152 260 E HA -0.092 4.259 4.350 0.001 0.000 0.192 260 E C 2.075 178.736 176.600 0.102 0.000 0.983 260 E CA 0.491 56.921 56.400 0.049 0.000 0.818 260 E CB 0.052 29.789 29.700 0.062 0.000 0.758 260 E HN 0.188 nan 8.360 nan 0.000 0.467 261 I N 0.597 121.198 120.570 0.052 0.000 2.333 261 I HA -0.191 3.980 4.170 0.001 0.000 0.246 261 I C 2.386 178.484 176.117 -0.031 0.000 1.106 261 I CA 0.625 61.968 61.300 0.072 0.000 1.411 261 I CB -0.175 37.821 38.000 -0.007 0.000 1.082 261 I HN 0.007 nan 8.210 nan 0.000 0.420 262 K N 0.834 121.105 120.400 -0.215 0.000 2.052 262 K HA -0.231 4.090 4.320 0.001 0.000 0.215 262 K C -0.367 175.804 176.600 -0.716 0.000 1.053 262 K CA 2.198 58.117 56.287 -0.614 0.000 0.934 262 K CB -1.419 30.735 32.500 -0.576 0.000 0.717 262 K HN 0.250 nan 8.250 nan 0.000 0.450 263 P HA -0.169 nan 4.420 nan 0.000 0.216 263 P C 0.905 178.082 177.300 -0.206 0.000 1.150 263 P CA 1.393 64.353 63.100 -0.233 0.000 0.837 263 P CB -0.058 31.471 31.700 -0.285 0.000 0.786 264 Y N -1.069 119.177 120.300 -0.090 0.000 2.163 264 Y HA -0.124 4.426 4.550 0.000 0.000 0.288 264 Y C 2.297 178.170 175.900 -0.045 0.000 1.136 264 Y CA 0.810 58.884 58.100 -0.043 0.000 1.147 264 Y CB -1.441 36.993 38.460 -0.043 0.000 0.987 264 Y HN -0.133 nan 8.280 nan 0.000 0.509 265 L N -1.056 120.180 121.223 0.022 0.000 2.083 265 L HA -0.200 4.141 4.340 0.001 0.000 0.209 265 L C 1.856 178.767 176.870 0.068 0.000 1.083 265 L CA 1.725 56.550 54.840 -0.023 0.000 0.752 265 L CB -0.794 41.167 42.059 -0.164 0.000 0.899 265 L HN 0.050 nan 8.230 nan 0.000 0.433 266 F N 0.075 119.970 119.950 -0.092 0.000 2.206 266 F HA -0.040 4.487 4.527 0.001 0.000 0.298 266 F C 2.652 178.418 175.800 -0.057 0.000 1.090 266 F CA 0.993 58.861 58.000 -0.220 0.000 1.323 266 F CB -1.034 37.872 39.000 -0.157 0.000 1.028 266 F HN 0.084 nan 8.300 nan 0.000 0.492 267 R N 0.089 120.707 120.500 0.196 0.000 2.081 267 R HA -0.125 4.215 4.340 0.001 0.000 0.235 267 R C 2.426 178.827 176.300 0.168 0.000 1.131 267 R CA 1.310 57.503 56.100 0.155 0.000 0.960 267 R CB -0.734 29.631 30.300 0.108 0.000 0.856 267 R HN 0.232 nan 8.270 nan 0.000 0.436 268 A N 1.194 124.116 122.820 0.169 0.000 1.908 268 A HA -0.178 4.142 4.320 0.001 0.000 0.218 268 A C 2.132 179.869 177.584 0.254 0.000 1.181 268 A CA 1.346 53.493 52.037 0.183 0.000 0.627 268 A CB -0.531 18.558 19.000 0.148 0.000 0.818 268 A HN 0.206 nan 8.150 nan 0.000 0.445 269 I N -0.541 120.185 120.570 0.261 0.000 2.142 269 I HA -0.228 3.942 4.170 0.001 0.000 0.240 269 I C 2.553 178.903 176.117 0.388 0.000 1.078 269 I CA 1.360 62.887 61.300 0.378 0.000 1.343 269 I CB -0.442 37.665 38.000 0.177 0.000 1.046 269 I HN 0.292 nan 8.210 nan 0.000 0.405 270 E N 0.952 121.317 120.200 0.276 0.000 2.070 270 E HA -0.251 4.099 4.350 0.001 0.000 0.197 270 E C 2.039 178.802 176.600 0.272 0.000 1.004 270 E CA 1.472 58.024 56.400 0.253 0.000 0.805 270 E CB -0.350 29.462 29.700 0.187 0.000 0.744 270 E HN 0.564 nan 8.360 nan 0.000 0.451 271 E N 0.467 120.812 120.200 0.242 0.000 2.051 271 E HA -0.107 4.243 4.350 0.001 0.000 0.192 271 E C 2.262 179.041 176.600 0.298 0.000 0.991 271 E CA 1.151 57.698 56.400 0.245 0.000 0.799 271 E CB -0.070 29.744 29.700 0.192 0.000 0.748 271 E HN 0.059 nan 8.360 nan 0.000 0.449 272 S N 0.344 116.227 115.700 0.306 0.000 2.370 272 S HA -0.179 4.292 4.470 0.001 0.000 0.226 272 S C 1.806 176.481 174.600 0.125 0.000 1.033 272 S CA 1.129 59.503 58.200 0.290 0.000 1.011 272 S CB -0.394 63.114 63.200 0.513 0.000 0.852 272 S HN 0.303 nan 8.310 nan 0.000 0.457 273 Y N 0.016 120.356 120.300 0.067 0.000 2.224 273 Y HA -0.188 4.363 4.550 0.000 0.000 0.289 273 Y C 2.330 178.243 175.900 0.022 0.000 1.146 273 Y CA 1.607 59.683 58.100 -0.040 0.000 1.182 273 Y CB -0.487 37.951 38.460 -0.036 0.000 0.983 273 Y HN 0.333 nan 8.280 nan 0.000 0.524 274 Y N 1.199 121.576 120.300 0.128 0.000 2.097 274 Y HA -0.300 4.251 4.550 0.001 0.000 0.282 274 Y C 2.158 178.067 175.900 0.015 0.000 1.152 274 Y CA 1.847 59.985 58.100 0.064 0.000 1.136 274 Y CB -0.429 38.071 38.460 0.067 0.000 0.975 274 Y HN -0.064 nan 8.280 nan 0.000 0.498 275 K N 0.068 120.413 120.400 -0.091 0.000 2.097 275 K HA -0.177 4.144 4.320 0.001 0.000 0.206 275 K C 2.115 178.584 176.600 -0.219 0.000 1.049 275 K CA 1.650 57.828 56.287 -0.181 0.000 0.933 275 K CB -0.455 32.054 32.500 0.014 0.000 0.717 275 K HN 0.381 nan 8.250 nan 0.000 0.442 276 L N 0.857 121.952 121.223 -0.212 0.000 2.129 276 L HA -0.273 4.068 4.340 0.001 0.000 0.212 276 L C 1.284 177.975 176.870 -0.300 0.000 1.087 276 L CA 1.092 55.752 54.840 -0.301 0.000 0.757 276 L CB -0.538 41.272 42.059 -0.415 0.000 0.896 276 L HN 0.355 nan 8.230 nan 0.000 0.434 277 D N -0.932 119.310 120.400 -0.263 0.000 4.259 277 D HA -0.303 4.338 4.640 0.001 0.000 0.150 277 D C 1.213 177.412 176.300 -0.167 0.000 0.731 277 D CA 2.144 56.011 54.000 -0.221 0.000 1.138 277 D CB -0.574 40.093 40.800 -0.222 0.000 0.540 277 D HN -0.015 nan 8.370 nan 0.000 0.507 278 K N 0.498 120.799 120.400 -0.166 0.000 2.353 278 K HA 0.207 4.528 4.320 0.001 0.000 0.195 278 K C 0.498 177.003 176.600 -0.159 0.000 1.031 278 K CA 0.009 56.219 56.287 -0.128 0.000 1.079 278 K CB 0.201 32.644 32.500 -0.095 0.000 0.857 278 K HN 0.298 nan 8.250 nan 0.000 0.535 279 R N 1.352 121.693 120.500 -0.265 0.000 2.442 279 R HA 0.176 4.516 4.340 0.001 0.000 0.291 279 R C -0.064 176.090 176.300 -0.243 0.000 1.069 279 R CA 0.103 55.986 56.100 -0.362 0.000 1.022 279 R CB 0.504 30.309 30.300 -0.825 0.000 0.976 279 R HN -0.104 nan 8.270 nan 0.000 0.443 280 I N 6.317 126.844 120.570 -0.071 0.000 2.354 280 I HA 0.270 4.441 4.170 0.001 0.000 0.286 280 I C -2.080 174.160 176.117 0.205 0.000 1.007 280 I CA -2.906 58.410 61.300 0.027 0.000 1.167 280 I CB 1.326 39.354 38.000 0.046 0.000 1.320 280 I HN 0.387 nan 8.210 nan 0.000 0.458 281 P HA 0.307 nan 4.420 nan 0.000 0.282 281 P C -0.197 177.229 177.300 0.212 0.000 1.249 281 P CA -0.466 62.838 63.100 0.339 0.000 0.806 281 P CB 1.681 33.612 31.700 0.384 0.000 0.984 282 K N 0.698 121.200 120.400 0.170 0.000 2.354 282 K HA 0.357 4.677 4.320 0.001 0.000 0.194 282 K C 0.663 177.392 176.600 0.215 0.000 1.038 282 K CA 0.046 56.427 56.287 0.156 0.000 1.052 282 K CB 0.752 33.314 32.500 0.103 0.000 0.861 282 K HN 0.495 nan 8.250 nan 0.000 0.535 283 A N 1.631 124.567 122.820 0.194 0.000 2.365 283 A HA 0.687 5.007 4.320 0.001 0.000 0.318 283 A C -1.276 176.449 177.584 0.236 0.000 1.091 283 A CA -0.694 51.452 52.037 0.181 0.000 0.763 283 A CB 1.158 20.219 19.000 0.102 0.000 1.248 283 A HN 0.227 nan 8.150 nan 0.000 0.442 284 I N 1.120 121.771 120.570 0.135 0.000 2.582 284 I HA 0.634 4.804 4.170 0.001 0.000 0.292 284 I C -1.601 174.404 176.117 -0.186 0.000 1.066 284 I CA -0.566 60.726 61.300 -0.014 0.000 1.053 284 I CB 1.815 39.885 38.000 0.115 0.000 1.241 284 I HN 0.846 nan 8.210 nan 0.000 0.421 285 H N 4.931 123.876 119.070 -0.208 0.000 2.589 285 H HA 0.500 5.057 4.556 0.001 0.000 0.351 285 H C -0.919 174.317 175.328 -0.153 0.000 1.074 285 H CA -0.376 55.591 56.048 -0.134 0.000 1.203 285 H CB 2.288 31.983 29.762 -0.113 0.000 1.558 285 H HN 0.260 nan 8.280 nan 0.000 0.522 286 V N 4.220 124.136 119.914 0.004 0.000 2.509 286 V HA 0.272 4.392 4.120 0.001 0.000 0.284 286 V C -0.273 175.829 176.094 0.014 0.000 1.047 286 V CA -0.521 61.775 62.300 -0.008 0.000 0.952 286 V CB 1.462 33.282 31.823 -0.004 0.000 0.988 286 V HN 0.491 nan 8.190 nan 0.000 0.469 287 V N 4.275 124.188 119.914 -0.001 0.000 2.444 287 V HA 0.746 4.866 4.120 0.001 0.000 0.294 287 V C 0.213 176.302 176.094 -0.009 0.000 1.022 287 V CA -0.536 61.762 62.300 -0.003 0.000 0.850 287 V CB 1.630 33.446 31.823 -0.012 0.000 0.992 287 V HN 0.978 nan 8.190 nan 0.000 0.426 288 A N 4.775 127.589 122.820 -0.011 0.000 2.317 288 A HA 0.836 5.157 4.320 0.001 0.000 0.327 288 A C -0.646 176.927 177.584 -0.019 0.000 1.178 288 A CA -0.535 51.491 52.037 -0.018 0.000 0.817 288 A CB 1.439 20.428 19.000 -0.018 0.000 1.189 288 A HN 0.656 nan 8.150 nan 0.000 0.489 289 V N 3.295 123.193 119.914 -0.025 0.000 2.350 289 V HA 0.381 4.502 4.120 0.001 0.000 0.276 289 V C 0.935 177.013 176.094 -0.027 0.000 1.028 289 V CA -0.092 62.194 62.300 -0.024 0.000 0.860 289 V CB 1.008 32.817 31.823 -0.024 0.000 0.990 289 V HN 1.093 nan 8.190 nan 0.000 0.453 290 T N 1.178 115.719 114.554 -0.021 0.000 2.766 290 T HA 0.162 4.512 4.350 0.001 0.000 0.295 290 T C 1.304 175.993 174.700 -0.019 0.000 1.024 290 T CA 0.091 62.179 62.100 -0.020 0.000 1.018 290 T CB 0.777 69.636 68.868 -0.015 0.000 1.002 290 T HN 0.828 nan 8.240 nan 0.000 0.532 291 E N 0.984 121.174 120.200 -0.017 0.000 2.130 291 E HA -0.238 4.112 4.350 0.001 0.000 0.196 291 E C 0.926 177.521 176.600 -0.008 0.000 0.998 291 E CA 1.632 58.024 56.400 -0.013 0.000 0.806 291 E CB -0.484 29.209 29.700 -0.011 0.000 0.738 291 E HN 0.853 nan 8.360 nan 0.000 0.459 292 D N 1.502 121.898 120.400 -0.008 0.000 2.325 292 D HA -0.006 4.634 4.640 0.001 0.000 0.234 292 D C 0.952 177.249 176.300 -0.006 0.000 1.122 292 D CA 0.022 54.018 54.000 -0.006 0.000 0.850 292 D CB -0.175 40.621 40.800 -0.006 0.000 0.921 292 D HN 0.359 nan 8.370 nan 0.000 0.513 293 L N -1.048 120.170 121.223 -0.008 0.000 4.696 293 L HA -0.239 4.102 4.340 0.001 0.000 0.425 293 L C -0.143 176.721 176.870 -0.010 0.000 1.115 293 L CA 0.419 55.254 54.840 -0.008 0.000 0.996 293 L CB -1.988 40.068 42.059 -0.005 0.000 2.077 293 L HN 0.044 nan 8.230 nan 0.000 0.792 294 D N 0.152 120.546 120.400 -0.011 0.000 2.363 294 D HA 0.580 5.221 4.640 0.001 0.000 0.240 294 D C 0.274 176.566 176.300 -0.014 0.000 1.236 294 D CA 0.246 54.238 54.000 -0.012 0.000 0.927 294 D CB 0.703 41.496 40.800 -0.011 0.000 1.150 294 D HN 0.145 nan 8.370 nan 0.000 0.458 295 I N 0.909 121.470 120.570 -0.014 0.000 2.447 295 I HA 0.285 4.455 4.170 0.001 0.000 0.287 295 I C -0.967 175.142 176.117 -0.013 0.000 1.023 295 I CA -0.777 60.514 61.300 -0.015 0.000 1.083 295 I CB 1.838 39.827 38.000 -0.018 0.000 1.245 295 I HN -0.050 nan 8.210 nan 0.000 0.434 296 V N 4.460 124.367 119.914 -0.011 0.000 2.495 296 V HA 0.549 4.670 4.120 0.001 0.000 0.298 296 V C -0.239 175.855 176.094 0.001 0.000 1.031 296 V CA -0.498 61.798 62.300 -0.006 0.000 0.871 296 V CB 1.877 33.697 31.823 -0.006 0.000 0.988 296 V HN 0.753 nan 8.190 nan 0.000 0.432 297 S N 5.109 120.816 115.700 0.012 0.000 2.538 297 S HA 0.782 5.253 4.470 0.001 0.000 0.288 297 S C -1.021 173.616 174.600 0.062 0.000 1.108 297 S CA -0.828 57.396 58.200 0.040 0.000 0.971 297 S CB 1.222 64.442 63.200 0.034 0.000 1.041 297 S HN 0.657 nan 8.310 nan 0.000 0.483 298 R N 2.194 122.733 120.500 0.066 0.000 2.574 298 R HA 0.656 4.997 4.340 0.001 0.000 0.288 298 R C -0.051 176.214 176.300 -0.058 0.000 1.004 298 R CA -0.627 55.486 56.100 0.021 0.000 0.895 298 R CB 1.463 31.757 30.300 -0.010 0.000 1.191 298 R HN 0.800 nan 8.270 nan 0.000 0.444 299 G N 0.752 109.414 108.800 -0.230 0.000 2.733 299 G HA2 0.721 4.681 3.960 0.001 0.000 0.288 299 G HA3 0.721 4.681 3.960 0.001 0.000 0.288 299 G C -1.352 173.294 174.900 -0.423 0.000 1.373 299 G CA -0.578 44.129 45.100 -0.656 0.000 0.895 299 G HN 0.344 nan 8.290 nan 0.000 0.479 300 R N -0.662 119.600 120.500 -0.396 0.000 2.651 300 R HA 0.596 4.936 4.340 0.001 0.000 0.278 300 R C -1.403 174.737 176.300 -0.267 0.000 1.010 300 R CA -0.457 55.451 56.100 -0.320 0.000 0.896 300 R CB 2.108 32.201 30.300 -0.345 0.000 1.211 300 R HN 0.535 nan 8.270 nan 0.000 0.456 301 T N 3.985 118.364 114.554 -0.291 0.000 2.797 301 T HA 0.499 4.849 4.350 0.001 0.000 0.279 301 T C -0.987 173.537 174.700 -0.292 0.000 0.991 301 T CA -0.232 61.777 62.100 -0.151 0.000 0.979 301 T CB 0.493 69.311 68.868 -0.083 0.000 0.943 301 T HN 0.244 nan 8.240 nan 0.000 0.444 302 F N 3.565 123.427 119.950 -0.147 0.000 2.470 302 F HA 0.414 4.942 4.527 0.000 0.000 0.329 302 F C -1.373 174.269 175.800 -0.263 0.000 1.072 302 F CA -2.479 55.344 58.000 -0.295 0.000 0.989 302 F CB 1.411 40.051 39.000 -0.601 0.000 1.193 302 F HN 0.343 nan 8.300 nan 0.000 0.481 303 P HA -0.009 nan 4.420 nan 0.000 0.256 303 P C -0.792 176.576 177.300 0.113 0.000 1.335 303 P CA 0.868 63.995 63.100 0.047 0.000 0.808 303 P CB -0.372 31.390 31.700 0.102 0.000 1.305 304 H N -3.687 115.486 119.070 0.171 0.000 2.990 304 H HA 0.514 5.071 4.556 0.001 0.000 0.336 304 H C -0.394 174.994 175.328 0.100 0.000 1.306 304 H CA -1.035 55.080 56.048 0.111 0.000 1.118 304 H CB 0.614 30.424 29.762 0.080 0.000 1.856 304 H HN -0.115 nan 8.280 nan 0.000 0.538 305 G N 0.347 109.291 108.800 0.240 0.000 2.594 305 G HA2 0.401 4.361 3.960 0.001 0.000 0.243 305 G HA3 0.401 4.361 3.960 0.001 0.000 0.243 305 G C -0.204 174.791 174.900 0.159 0.000 1.229 305 G CA -0.675 44.522 45.100 0.162 0.000 0.843 305 G HN 0.502 nan 8.290 nan 0.000 0.578 306 I N 1.685 122.306 120.570 0.083 0.000 2.307 306 I HA 0.169 4.340 4.170 0.001 0.000 0.289 306 I C 0.936 177.118 176.117 0.108 0.000 1.021 306 I CA -0.482 60.828 61.300 0.017 0.000 1.224 306 I CB 1.353 39.395 38.000 0.070 0.000 1.376 306 I HN 0.562 nan 8.210 nan 0.000 0.470 307 S N 5.346 121.067 115.700 0.036 0.000 2.600 307 S HA 0.128 4.599 4.470 0.001 0.000 0.265 307 S C 1.108 175.667 174.600 -0.067 0.000 1.325 307 S CA -0.487 57.718 58.200 0.008 0.000 1.002 307 S CB 1.403 64.571 63.200 -0.055 0.000 0.921 307 S HN 0.741 nan 8.310 nan 0.000 0.554 308 K N 0.517 120.722 120.400 -0.326 0.000 2.097 308 K HA -0.162 4.158 4.320 0.001 0.000 0.206 308 K C 1.697 178.169 176.600 -0.213 0.000 1.049 308 K CA 1.751 57.648 56.287 -0.650 0.000 0.933 308 K CB -0.272 31.742 32.500 -0.809 0.000 0.717 308 K HN 0.723 nan 8.250 nan 0.000 0.442 309 E N -0.306 119.774 120.200 -0.199 0.000 2.077 309 E HA -0.127 4.223 4.350 0.001 0.000 0.193 309 E C 1.917 178.510 176.600 -0.011 0.000 0.989 309 E CA 1.845 58.154 56.400 -0.150 0.000 0.800 309 E CB -0.370 29.235 29.700 -0.159 0.000 0.746 309 E HN 0.251 nan 8.360 nan 0.000 0.452 310 T N 0.545 115.089 114.554 -0.017 0.000 2.788 310 T HA -0.147 4.203 4.350 0.001 0.000 0.268 310 T C 1.941 176.706 174.700 0.108 0.000 1.044 310 T CA 1.251 63.354 62.100 0.006 0.000 1.139 310 T CB -0.397 68.396 68.868 -0.125 0.000 0.867 310 T HN 0.291 nan 8.240 nan 0.000 0.454 311 A N 0.404 123.326 122.820 0.169 0.000 1.908 311 A HA -0.129 4.191 4.320 0.001 0.000 0.218 311 A C 2.043 179.809 177.584 0.303 0.000 1.181 311 A CA 1.497 53.742 52.037 0.346 0.000 0.627 311 A CB -1.116 18.188 19.000 0.506 0.000 0.818 311 A HN 0.587 nan 8.150 nan 0.000 0.445 312 Y N 1.244 121.574 120.300 0.050 0.000 2.114 312 Y HA -0.272 4.279 4.550 0.001 0.000 0.284 312 Y C 3.251 179.216 175.900 0.108 0.000 1.143 312 Y CA 2.101 60.196 58.100 -0.008 0.000 1.135 312 Y CB -0.149 38.150 38.460 -0.269 0.000 0.980 312 Y HN 0.514 nan 8.280 nan 0.000 0.499 313 S N -0.485 115.358 115.700 0.238 0.000 2.355 313 S HA -0.205 4.265 4.470 0.001 0.000 0.222 313 S C 1.833 176.554 174.600 0.203 0.000 1.031 313 S CA 1.308 59.627 58.200 0.198 0.000 0.993 313 S CB -0.500 62.786 63.200 0.143 0.000 0.859 313 S HN 0.354 nan 8.310 nan 0.000 0.453 314 E N 2.469 122.803 120.200 0.224 0.000 2.110 314 E HA -0.133 4.218 4.350 0.001 0.000 0.193 314 E C 2.208 178.918 176.600 0.184 0.000 0.988 314 E CA 1.576 58.119 56.400 0.239 0.000 0.804 314 E CB -0.578 29.339 29.700 0.362 0.000 0.745 314 E HN 0.726 nan 8.360 nan 0.000 0.458 315 S N -0.930 114.887 115.700 0.195 0.000 2.382 315 S HA -0.142 4.328 4.470 0.001 0.000 0.228 315 S C 2.120 176.793 174.600 0.122 0.000 1.027 315 S CA 1.253 59.541 58.200 0.147 0.000 0.991 315 S CB -0.638 62.663 63.200 0.169 0.000 0.823 315 S HN 0.123 nan 8.310 nan 0.000 0.469 316 V N 2.388 122.400 119.914 0.164 0.000 2.307 316 V HA -0.133 3.987 4.120 0.001 0.000 0.245 316 V C 2.676 178.820 176.094 0.083 0.000 1.045 316 V CA 1.987 64.360 62.300 0.123 0.000 1.024 316 V CB -0.707 31.223 31.823 0.177 0.000 0.651 316 V HN 0.496 nan 8.190 nan 0.000 0.449 317 K N -0.013 120.443 120.400 0.094 0.000 2.063 317 K HA -0.141 4.180 4.320 0.001 0.000 0.208 317 K C 2.104 178.729 176.600 0.042 0.000 1.048 317 K CA 1.431 57.758 56.287 0.067 0.000 0.928 317 K CB -0.353 32.192 32.500 0.076 0.000 0.713 317 K HN 0.350 nan 8.250 nan 0.000 0.442 318 L N 0.606 121.854 121.223 0.042 0.000 2.056 318 L HA -0.179 4.161 4.340 0.001 0.000 0.207 318 L C 2.456 179.332 176.870 0.011 0.000 1.078 318 L CA 0.530 55.379 54.840 0.015 0.000 0.749 318 L CB -0.452 41.609 42.059 0.004 0.000 0.901 318 L HN 0.164 nan 8.230 nan 0.000 0.433 319 L N -0.324 120.909 121.223 0.016 0.000 2.042 319 L HA -0.242 4.098 4.340 0.001 0.000 0.210 319 L C 2.587 179.460 176.870 0.004 0.000 1.076 319 L CA 1.752 56.594 54.840 0.004 0.000 0.749 319 L CB -0.596 41.459 42.059 -0.006 0.000 0.893 319 L HN 0.250 nan 8.230 nan 0.000 0.432 320 Q N -0.387 119.421 119.800 0.013 0.000 2.135 320 Q HA -0.289 4.051 4.340 0.001 0.000 0.204 320 Q C 2.303 178.308 176.000 0.007 0.000 0.981 320 Q CA 2.010 57.820 55.803 0.012 0.000 0.856 320 Q CB -0.241 28.510 28.738 0.022 0.000 0.902 320 Q HN 0.571 nan 8.270 nan 0.000 0.425 321 K N 0.848 121.252 120.400 0.006 0.000 2.057 321 K HA -0.145 4.175 4.320 0.001 0.000 0.207 321 K C 2.018 178.617 176.600 -0.002 0.000 1.049 321 K CA 0.963 57.250 56.287 0.001 0.000 0.931 321 K CB -0.066 32.432 32.500 -0.004 0.000 0.714 321 K HN 0.126 nan 8.250 nan 0.000 0.440 322 I N 0.954 121.523 120.570 -0.002 0.000 2.179 322 I HA -0.304 3.867 4.170 0.001 0.000 0.242 322 I C 2.057 178.172 176.117 -0.004 0.000 1.088 322 I CA 0.685 61.983 61.300 -0.003 0.000 1.357 322 I CB -0.211 37.786 38.000 -0.004 0.000 1.051 322 I HN 0.174 nan 8.210 nan 0.000 0.409 323 L N 0.598 121.819 121.223 -0.004 0.000 2.081 323 L HA -0.243 4.098 4.340 0.001 0.000 0.212 323 L C 2.415 179.283 176.870 -0.002 0.000 1.080 323 L CA 1.852 56.690 54.840 -0.004 0.000 0.754 323 L CB -1.103 40.954 42.059 -0.002 0.000 0.893 323 L HN 0.299 nan 8.230 nan 0.000 0.433 324 E N -0.850 119.349 120.200 -0.001 0.000 2.107 324 E HA -0.172 4.178 4.350 0.001 0.000 0.191 324 E C 1.567 178.166 176.600 -0.002 0.000 0.982 324 E CA 1.028 57.428 56.400 -0.000 0.000 0.809 324 E CB 0.023 29.723 29.700 0.001 0.000 0.756 324 E HN 0.548 nan 8.360 nan 0.000 0.459 325 E N 0.012 120.210 120.200 -0.003 0.000 2.481 325 E HA 0.064 4.415 4.350 0.001 0.000 0.198 325 E C -0.356 176.242 176.600 -0.004 0.000 1.027 325 E CA -0.018 56.380 56.400 -0.004 0.000 0.900 325 E CB 0.645 30.342 29.700 -0.004 0.000 0.993 325 E HN 0.003 nan 8.360 nan 0.000 0.482 326 D N 0.530 120.927 120.400 -0.005 0.000 2.890 326 D HA -0.003 4.638 4.640 0.001 0.000 0.233 326 D C 0.152 176.448 176.300 -0.006 0.000 1.306 326 D CA -0.011 53.986 54.000 -0.006 0.000 0.929 326 D CB 1.373 42.169 40.800 -0.007 0.000 1.512 326 D HN 0.113 nan 8.370 nan 0.000 0.568 327 E N 2.256 122.453 120.200 -0.005 0.000 2.371 327 E HA 0.033 4.383 4.350 0.001 0.000 0.194 327 E C 0.198 176.794 176.600 -0.006 0.000 1.012 327 E CA 0.123 56.520 56.400 -0.005 0.000 0.860 327 E CB 0.428 30.125 29.700 -0.004 0.000 0.811 327 E HN 0.202 nan 8.360 nan 0.000 0.502 328 R N 1.702 122.197 120.500 -0.008 0.000 2.694 328 R HA 0.181 4.522 4.340 0.001 0.000 0.268 328 R C -0.038 176.256 176.300 -0.011 0.000 1.061 328 R CA -0.143 55.951 56.100 -0.009 0.000 1.133 328 R CB 0.536 30.831 30.300 -0.010 0.000 1.020 328 R HN 0.026 nan 8.270 nan 0.000 0.475 329 K N 1.645 122.038 120.400 -0.012 0.000 2.295 329 K HA 0.170 4.490 4.320 0.001 0.000 0.270 329 K C 0.001 176.587 176.600 -0.022 0.000 1.011 329 K CA 0.010 56.287 56.287 -0.016 0.000 0.953 329 K CB 0.595 33.087 32.500 -0.015 0.000 0.956 329 K HN 0.359 nan 8.250 nan 0.000 0.477 330 I N 2.648 123.200 120.570 -0.030 0.000 2.353 330 I HA 0.171 4.342 4.170 0.001 0.000 0.293 330 I C 1.458 177.540 176.117 -0.060 0.000 0.992 330 I CA -0.149 61.126 61.300 -0.041 0.000 1.268 330 I CB 1.453 39.428 38.000 -0.041 0.000 1.387 330 I HN 0.678 nan 8.210 nan 0.000 0.478 331 R N 5.307 125.770 120.500 -0.062 0.000 2.142 331 R HA 0.292 4.632 4.340 0.001 0.000 0.204 331 R C 0.271 176.502 176.300 -0.116 0.000 1.059 331 R CA 0.269 56.322 56.100 -0.078 0.000 1.055 331 R CB 0.558 30.830 30.300 -0.047 0.000 0.976 331 R HN 0.553 nan 8.270 nan 0.000 0.483 332 R N -0.036 120.410 120.500 -0.090 0.000 2.803 332 R HA 0.468 4.809 4.340 0.001 0.000 0.276 332 R C -1.461 174.796 176.300 -0.071 0.000 0.978 332 R CA -0.832 55.213 56.100 -0.093 0.000 0.939 332 R CB 2.242 32.510 30.300 -0.054 0.000 1.179 332 R HN 0.031 nan 8.270 nan 0.000 0.472 333 I N 0.203 120.737 120.570 -0.060 0.000 2.722 333 I HA 0.717 4.888 4.170 0.001 0.000 0.295 333 I C -0.776 175.346 176.117 0.009 0.000 1.161 333 I CA -0.057 61.227 61.300 -0.026 0.000 1.032 333 I CB 2.336 40.318 38.000 -0.029 0.000 1.244 333 I HN 0.747 nan 8.210 nan 0.000 0.421 334 G N 4.983 113.790 108.800 0.011 0.000 2.619 334 G HA2 0.696 4.656 3.960 0.001 0.000 0.305 334 G HA3 0.696 4.656 3.960 0.001 0.000 0.305 334 G C -1.735 173.168 174.900 0.006 0.000 1.330 334 G CA -0.022 45.095 45.100 0.029 0.000 0.789 334 G HN 1.171 nan 8.290 nan 0.000 0.487 335 V N -2.652 117.260 119.914 -0.003 0.000 3.078 335 V HA 0.969 5.090 4.120 0.001 0.000 0.311 335 V C -0.716 175.280 176.094 -0.162 0.000 1.138 335 V CA -1.272 60.956 62.300 -0.119 0.000 1.007 335 V CB 1.984 33.706 31.823 -0.167 0.000 1.045 335 V HN 1.105 nan 8.190 nan 0.000 0.432 336 R N 1.245 121.553 120.500 -0.321 0.000 2.564 336 R HA 0.716 5.057 4.340 0.001 0.000 0.284 336 R C -2.217 173.857 176.300 -0.377 0.000 1.031 336 R CA -0.433 55.537 56.100 -0.217 0.000 0.904 336 R CB 1.854 32.099 30.300 -0.091 0.000 1.199 336 R HN 0.714 nan 8.270 nan 0.000 0.443 337 F N 2.224 122.243 119.950 0.115 0.000 2.480 337 F HA 0.631 5.158 4.527 0.000 0.000 0.329 337 F C 0.425 176.230 175.800 0.008 0.000 1.091 337 F CA -0.090 57.979 58.000 0.114 0.000 0.972 337 F CB 2.300 41.374 39.000 0.123 0.000 1.150 337 F HN 0.723 nan 8.300 nan 0.000 0.467 338 S N -0.003 115.703 115.700 0.009 0.000 2.790 338 S HA 0.544 5.015 4.470 0.001 0.000 0.292 338 S C -1.153 173.166 174.600 -0.468 0.000 1.197 338 S CA -1.381 56.517 58.200 -0.504 0.000 0.851 338 S CB 1.438 64.471 63.200 -0.277 0.000 1.217 338 S HN 0.595 nan 8.310 nan 0.000 0.526 339 K N 0.440 120.543 120.400 -0.495 0.000 3.419 339 K HA -0.139 4.182 4.320 0.001 0.000 0.272 339 K C -1.250 175.287 176.600 -0.106 0.000 0.973 339 K CA 0.359 56.514 56.287 -0.220 0.000 0.749 339 K CB -2.043 30.420 32.500 -0.063 0.000 1.403 339 K HN 0.416 nan 8.250 nan 0.000 0.456 340 F N 1.330 121.310 119.950 0.051 0.000 2.529 340 F HA 0.123 4.650 4.527 0.000 0.000 0.365 340 F C 1.706 177.524 175.800 0.030 0.000 1.102 340 F CA -1.142 56.878 58.000 0.033 0.000 1.271 340 F CB 0.230 39.241 39.000 0.018 0.000 1.120 340 F HN 0.054 nan 8.300 nan 0.000 0.579 341 I N 2.904 123.611 120.570 0.228 0.000 2.741 341 I HA 0.174 4.345 4.170 0.001 0.000 0.288 341 I C 0.983 177.168 176.117 0.113 0.000 1.192 341 I CA 1.103 62.483 61.300 0.134 0.000 1.426 341 I CB -0.874 37.185 38.000 0.100 0.000 1.367 341 I HN 0.907 nan 8.210 nan 0.000 0.563 342 E N 2.767 123.019 120.200 0.088 0.000 4.458 342 E HA 0.211 4.562 4.350 0.001 0.000 0.391 342 E C 0.022 176.656 176.600 0.057 0.000 0.578 342 E CA 0.796 57.233 56.400 0.063 0.000 1.552 342 E CB -1.633 28.096 29.700 0.049 0.000 1.909 342 E HN 1.619 nan 8.360 nan 0.000 0.321 343 A N -0.736 122.124 122.820 0.066 0.000 2.526 343 A HA 0.794 5.115 4.320 0.001 0.000 0.306 343 A C -0.686 176.928 177.584 0.050 0.000 1.088 343 A CA -0.163 51.905 52.037 0.052 0.000 0.600 343 A CB -0.237 18.793 19.000 0.049 0.000 1.423 343 A HN 1.635 nan 8.150 nan 0.000 0.582 344 I N 0.135 120.729 120.570 0.041 0.000 2.581 344 I HA 0.588 4.759 4.170 0.001 0.000 0.288 344 I C 0.799 176.941 176.117 0.042 0.000 1.047 344 I CA 1.432 62.752 61.300 0.033 0.000 1.374 344 I CB 0.032 38.046 38.000 0.024 0.000 1.423 344 I HN 2.510 nan 8.210 nan 0.000 0.549 345 G N 5.404 114.223 108.800 0.031 0.000 2.528 345 G HA2 -0.253 3.707 3.960 0.001 0.000 0.262 345 G HA3 -0.253 3.707 3.960 0.001 0.000 0.262 345 G C 0.314 175.244 174.900 0.049 0.000 1.200 345 G CA 0.140 45.261 45.100 0.036 0.000 0.951 345 G HN 1.373 nan 8.290 nan 0.000 0.566 346 L N -0.630 120.651 121.223 0.097 0.000 3.865 346 L HA 0.169 4.509 4.340 0.001 0.000 0.408 346 L C 0.553 177.366 176.870 -0.094 0.000 1.209 346 L CA 2.578 57.542 54.840 0.206 0.000 0.940 346 L CB -2.077 40.150 42.059 0.279 0.000 1.971 346 L HN 2.533 nan 8.230 nan 0.000 0.899 347 D N -2.131 118.160 120.400 -0.182 0.000 3.088 347 D HA 0.661 5.301 4.640 0.001 0.000 0.275 347 D C -0.574 175.622 176.300 -0.174 0.000 1.045 347 D CA -0.063 53.743 54.000 -0.322 0.000 0.729 347 D CB 1.122 41.747 40.800 -0.292 0.000 1.808 347 D HN 0.225 nan 8.370 nan 0.000 0.467 348 K N 0.000 120.294 120.400 -0.177 0.000 2.780 348 K HA 0.000 4.320 4.320 0.001 0.000 0.191 348 K CA 0.000 56.219 56.287 -0.113 0.000 0.838 348 K CB 0.000 32.437 32.500 -0.106 0.000 1.064 348 K HN 0.000 nan 8.250 nan 0.000 0.543