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 1ny5_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNVLVIEDDK VFRGLLEEYL SMKGIKVESA ERGKEAYKLL SEKHFNVVLL DATA SEQUENCE DLLLPDVNGL EILKWIKERS PETEVIVITG HGTIKTAVEA MKMGAYDFLT DATA SEQUENCE KPCMLEEIEL TINKAIEHRK LRKENELLRR EKDLKEEEYV FESPKMKEIL DATA SEQUENCE EKIKKISCAE CPVLITGESG VGKEVVARLI HKLSDRSKEP FVALNVASIP DATA SEQUENCE RDIFEAELFG YEKGAFTGAV SSKEGFFELA DGGTLFLDEI GELSLEAQAK DATA SEQUENCE LLRVIESGKF YRLGGRKEIE VNVRILAATN RNIKELVKEG KFREDLYYRL DATA SEQUENCE GVIEIEIPPL RERKEDIIPL ANHFLKKFSR KYAKEVEGFT KSAQELLLSY DATA SEQUENCE PWYGNVRELK NVIERAVLFS EGKFIDRGEL SCLV 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 0.000 176.302 176.300 0.003 0.000 1.140 1 M CA 0.000 55.296 55.300 -0.006 0.000 0.988 1 M CB 0.000 32.600 32.600 -0.000 0.000 1.302 2 N N 2.685 121.385 118.700 -0.002 0.000 2.419 2 N HA 0.687 5.426 4.740 -0.002 0.000 0.277 2 N C -1.445 174.169 175.510 0.173 0.000 1.006 2 N CA -0.517 52.565 53.050 0.053 0.000 0.923 2 N CB 2.260 40.704 38.487 -0.071 0.000 1.140 2 N HN 0.309 nan 8.380 nan 0.000 0.488 3 V N 2.060 122.108 119.914 0.223 0.000 2.823 3 V HA 0.510 4.629 4.120 -0.002 0.000 0.312 3 V C -0.901 175.249 176.094 0.094 0.000 1.072 3 V CA -0.877 61.521 62.300 0.163 0.000 0.937 3 V CB 2.003 33.863 31.823 0.062 0.000 1.013 3 V HN 0.444 nan 8.190 nan 0.000 0.430 4 L N 4.324 125.429 121.223 -0.195 0.000 2.349 4 L HA 0.726 5.065 4.340 -0.002 0.000 0.278 4 L C -0.784 175.927 176.870 -0.265 0.000 0.996 4 L CA -0.065 54.472 54.840 -0.504 0.000 0.825 4 L CB 1.833 43.112 42.059 -1.301 0.000 1.243 4 L HN 0.432 nan 8.230 nan 0.000 0.412 5 V N 6.773 126.583 119.914 -0.175 0.000 2.427 5 V HA 0.452 4.571 4.120 -0.002 0.000 0.286 5 V C 0.146 176.179 176.094 -0.101 0.000 1.034 5 V CA -0.207 62.032 62.300 -0.100 0.000 0.893 5 V CB 1.516 33.304 31.823 -0.058 0.000 0.982 5 V HN 0.622 nan 8.190 nan 0.000 0.452 6 I N 4.360 124.888 120.570 -0.071 0.000 2.668 6 I HA 0.436 4.605 4.170 -0.002 0.000 0.276 6 I C -0.496 175.618 176.117 -0.006 0.000 1.139 6 I CA -0.176 61.087 61.300 -0.062 0.000 1.133 6 I CB 1.127 39.070 38.000 -0.094 0.000 1.327 6 I HN 0.554 nan 8.210 nan 0.000 0.520 7 E N 3.712 123.923 120.200 0.017 0.000 2.272 7 E HA 0.226 4.574 4.350 -0.002 0.000 0.269 7 E C 0.099 176.726 176.600 0.046 0.000 0.877 7 E CA -0.539 55.899 56.400 0.064 0.000 0.755 7 E CB 1.579 31.358 29.700 0.131 0.000 1.192 7 E HN 0.458 nan 8.360 nan 0.000 0.422 8 D N 2.383 122.810 120.400 0.044 0.000 2.277 8 D HA -0.087 4.551 4.640 -0.002 0.000 0.209 8 D C -0.069 176.256 176.300 0.042 0.000 0.970 8 D CA -0.017 54.001 54.000 0.031 0.000 0.874 8 D CB 0.042 40.853 40.800 0.018 0.000 0.982 8 D HN 0.430 nan 8.370 nan 0.000 0.504 9 D N 1.527 121.964 120.400 0.062 0.000 2.450 9 D HA -0.047 4.592 4.640 -0.002 0.000 0.247 9 D C 0.932 177.286 176.300 0.091 0.000 1.162 9 D CA 0.015 54.059 54.000 0.073 0.000 0.879 9 D CB 1.524 42.377 40.800 0.087 0.000 1.163 9 D HN -0.004 nan 8.370 nan 0.000 0.472 10 K N 2.696 123.135 120.400 0.065 0.000 2.103 10 K HA -0.070 4.248 4.320 -0.002 0.000 0.204 10 K C 1.772 178.414 176.600 0.069 0.000 1.052 10 K CA 0.602 56.922 56.287 0.056 0.000 0.945 10 K CB 0.252 32.774 32.500 0.037 0.000 0.722 10 K HN 0.328 nan 8.250 nan 0.000 0.443 11 V N 0.793 120.760 119.914 0.089 0.000 2.323 11 V HA -0.213 3.906 4.120 -0.002 0.000 0.244 11 V C 2.040 178.221 176.094 0.145 0.000 1.041 11 V CA 1.523 63.882 62.300 0.099 0.000 1.025 11 V CB -0.528 31.355 31.823 0.099 0.000 0.656 11 V HN 0.232 nan 8.190 nan 0.000 0.451 12 F N 1.093 121.051 119.950 0.013 0.000 2.146 12 F HA -0.113 4.412 4.527 -0.002 0.000 0.298 12 F C 2.614 178.424 175.800 0.016 0.000 1.096 12 F CA 1.896 59.905 58.000 0.015 0.000 1.275 12 F CB -0.339 38.670 39.000 0.014 0.000 1.008 12 F HN -0.062 nan 8.300 nan 0.000 0.480 13 R N -0.063 120.491 120.500 0.091 0.000 2.159 13 R HA -0.113 4.226 4.340 -0.002 0.000 0.237 13 R C 2.361 178.629 176.300 -0.055 0.000 1.131 13 R CA 1.307 57.403 56.100 -0.006 0.000 0.982 13 R CB -0.856 29.465 30.300 0.034 0.000 0.868 13 R HN 0.439 nan 8.270 nan 0.000 0.453 14 G N 0.851 109.634 108.800 -0.028 0.000 2.402 14 G HA2 -0.196 3.763 3.960 -0.002 0.000 0.216 14 G HA3 -0.196 3.763 3.960 -0.002 0.000 0.216 14 G C 1.438 176.300 174.900 -0.062 0.000 1.162 14 G CA 0.350 45.433 45.100 -0.029 0.000 0.777 14 G HN 0.201 nan 8.290 nan 0.000 0.539 15 L N 0.012 121.167 121.223 -0.113 0.000 2.017 15 L HA -0.051 4.288 4.340 -0.002 0.000 0.208 15 L C 2.954 179.734 176.870 -0.150 0.000 1.073 15 L CA 0.810 55.565 54.840 -0.142 0.000 0.745 15 L CB -0.477 41.445 42.059 -0.228 0.000 0.894 15 L HN 0.202 nan 8.230 nan 0.000 0.432 16 L N -0.571 120.493 121.223 -0.265 0.000 2.083 16 L HA -0.235 4.104 4.340 -0.002 0.000 0.209 16 L C 2.446 179.290 176.870 -0.043 0.000 1.083 16 L CA 1.267 56.007 54.840 -0.167 0.000 0.752 16 L CB -0.459 41.462 42.059 -0.229 0.000 0.899 16 L HN 0.274 nan 8.230 nan 0.000 0.433 17 E N -0.090 120.075 120.200 -0.058 0.000 2.106 17 E HA -0.237 4.111 4.350 -0.002 0.000 0.192 17 E C 2.126 178.709 176.600 -0.029 0.000 0.984 17 E CA 0.965 57.344 56.400 -0.035 0.000 0.806 17 E CB 0.127 29.808 29.700 -0.032 0.000 0.750 17 E HN 0.392 nan 8.360 nan 0.000 0.458 18 E N -0.520 119.669 120.200 -0.018 0.000 2.031 18 E HA -0.248 4.101 4.350 -0.002 0.000 0.193 18 E C 1.948 178.548 176.600 0.001 0.000 0.994 18 E CA 1.101 57.497 56.400 -0.007 0.000 0.800 18 E CB -0.230 29.474 29.700 0.006 0.000 0.752 18 E HN 0.321 nan 8.360 nan 0.000 0.447 19 Y N 1.458 121.718 120.300 -0.066 0.000 2.128 19 Y HA -0.214 4.334 4.550 -0.002 0.000 0.284 19 Y C 1.980 177.856 175.900 -0.041 0.000 1.154 19 Y CA 1.780 59.847 58.100 -0.055 0.000 1.149 19 Y CB -0.380 38.038 38.460 -0.070 0.000 0.976 19 Y HN 0.055 nan 8.280 nan 0.000 0.505 20 L N -0.755 120.338 121.223 -0.215 0.000 2.191 20 L HA -0.212 4.126 4.340 -0.002 0.000 0.212 20 L C 2.770 179.503 176.870 -0.228 0.000 1.103 20 L CA 1.530 56.216 54.840 -0.256 0.000 0.769 20 L CB -0.770 41.241 42.059 -0.080 0.000 0.908 20 L HN 0.283 nan 8.230 nan 0.000 0.438 21 S N 0.114 115.717 115.700 -0.160 0.000 2.357 21 S HA -0.138 4.331 4.470 -0.002 0.000 0.221 21 S C 2.052 176.568 174.600 -0.140 0.000 1.031 21 S CA 0.927 59.059 58.200 -0.114 0.000 0.982 21 S CB -0.069 63.091 63.200 -0.067 0.000 0.853 21 S HN 0.298 nan 8.310 nan 0.000 0.458 22 M N 0.588 120.087 119.600 -0.169 0.000 2.267 22 M HA -0.037 4.442 4.480 -0.002 0.000 0.263 22 M C 2.069 178.248 176.300 -0.202 0.000 1.063 22 M CA 1.179 56.389 55.300 -0.151 0.000 1.090 22 M CB -0.159 32.374 32.600 -0.110 0.000 1.392 22 M HN 0.111 nan 8.290 nan 0.000 0.422 23 K N -0.229 119.973 120.400 -0.331 0.000 2.356 23 K HA 0.113 4.432 4.320 -0.002 0.000 0.195 23 K C 0.938 177.439 176.600 -0.164 0.000 1.037 23 K CA 0.813 56.927 56.287 -0.288 0.000 1.014 23 K CB 0.293 32.516 32.500 -0.462 0.000 0.815 23 K HN 0.464 nan 8.250 nan 0.000 0.507 24 G N 1.937 110.653 108.800 -0.140 0.000 2.171 24 G HA2 -0.221 3.738 3.960 -0.002 0.000 0.238 24 G HA3 -0.221 3.738 3.960 -0.002 0.000 0.238 24 G C -0.051 174.806 174.900 -0.072 0.000 1.039 24 G CA 0.027 45.076 45.100 -0.085 0.000 0.759 24 G HN 0.234 nan 8.290 nan 0.000 0.501 25 I N 0.501 121.018 120.570 -0.088 0.000 2.336 25 I HA 0.279 4.447 4.170 -0.002 0.000 0.292 25 I C 0.852 176.951 176.117 -0.031 0.000 0.991 25 I CA -0.843 60.424 61.300 -0.056 0.000 1.227 25 I CB 1.309 39.270 38.000 -0.064 0.000 1.366 25 I HN -0.063 nan 8.210 nan 0.000 0.466 26 K N 5.001 125.397 120.400 -0.007 0.000 2.472 26 K HA 0.258 4.577 4.320 -0.002 0.000 0.280 26 K C -0.701 175.922 176.600 0.038 0.000 1.028 26 K CA 0.004 56.299 56.287 0.013 0.000 1.045 26 K CB 0.818 33.330 32.500 0.019 0.000 0.902 26 K HN 0.324 nan 8.250 nan 0.000 0.478 27 V N 2.917 122.852 119.914 0.035 0.000 2.864 27 V HA 0.385 4.503 4.120 -0.002 0.000 0.314 27 V C -0.331 175.799 176.094 0.061 0.000 1.073 27 V CA -0.837 61.489 62.300 0.042 0.000 0.956 27 V CB 2.104 33.930 31.823 0.005 0.000 1.023 27 V HN 0.749 nan 8.190 nan 0.000 0.435 28 E N 0.921 121.155 120.200 0.056 0.000 2.343 28 E HA 0.613 4.962 4.350 -0.002 0.000 0.278 28 E C -1.465 175.116 176.600 -0.031 0.000 0.910 28 E CA -0.513 55.918 56.400 0.051 0.000 0.757 28 E CB 2.596 32.395 29.700 0.165 0.000 1.218 28 E HN 0.654 nan 8.360 nan 0.000 0.435 29 S N 0.407 116.093 115.700 -0.024 0.000 2.677 29 S HA 0.908 5.377 4.470 -0.002 0.000 0.304 29 S C -1.137 173.435 174.600 -0.047 0.000 1.108 29 S CA -0.742 57.430 58.200 -0.047 0.000 0.944 29 S CB 1.907 65.093 63.200 -0.024 0.000 1.127 29 S HN 0.594 nan 8.310 nan 0.000 0.511 30 A N 0.840 123.627 122.820 -0.055 0.000 2.517 30 A HA 0.700 5.019 4.320 -0.002 0.000 0.297 30 A C -0.640 176.925 177.584 -0.032 0.000 1.050 30 A CA -0.592 51.417 52.037 -0.047 0.000 0.694 30 A CB 1.121 20.073 19.000 -0.080 0.000 1.277 30 A HN 0.672 nan 8.150 nan 0.000 0.400 31 E N 0.534 120.724 120.200 -0.016 0.000 2.413 31 E HA 0.179 4.528 4.350 -0.002 0.000 0.203 31 E C 0.360 176.957 176.600 -0.005 0.000 0.957 31 E CA 0.603 56.999 56.400 -0.006 0.000 0.950 31 E CB 0.531 30.232 29.700 0.002 0.000 0.957 31 E HN 0.572 nan 8.360 nan 0.000 0.497 32 R N -0.769 119.727 120.500 -0.006 0.000 2.686 32 R HA 0.409 4.747 4.340 -0.002 0.000 0.286 32 R C 0.984 177.286 176.300 0.005 0.000 0.969 32 R CA -0.253 55.848 56.100 0.002 0.000 0.898 32 R CB 1.597 31.902 30.300 0.008 0.000 1.183 32 R HN 0.146 nan 8.270 nan 0.000 0.456 33 G N 1.971 110.783 108.800 0.022 0.000 2.547 33 G HA2 -0.326 3.633 3.960 -0.002 0.000 0.221 33 G HA3 -0.326 3.633 3.960 -0.002 0.000 0.221 33 G C 0.907 175.912 174.900 0.175 0.000 1.140 33 G CA 0.942 46.075 45.100 0.054 0.000 0.760 33 G HN 0.503 nan 8.290 nan 0.000 0.583 34 K N -0.059 120.434 120.400 0.156 0.000 2.283 34 K HA -0.001 4.318 4.320 -0.002 0.000 0.202 34 K C 2.249 178.911 176.600 0.103 0.000 1.048 34 K CA 0.765 57.146 56.287 0.156 0.000 0.948 34 K CB 0.007 32.521 32.500 0.024 0.000 0.742 34 K HN 0.169 nan 8.250 nan 0.000 0.458 35 E N 0.918 121.145 120.200 0.046 0.000 2.158 35 E HA -0.041 4.308 4.350 -0.002 0.000 0.191 35 E C 1.908 178.500 176.600 -0.014 0.000 0.982 35 E CA 0.722 57.132 56.400 0.016 0.000 0.823 35 E CB 0.073 29.774 29.700 0.001 0.000 0.766 35 E HN 0.259 nan 8.360 nan 0.000 0.468 36 A N 0.005 122.784 122.820 -0.068 0.000 1.902 36 A HA -0.185 4.134 4.320 -0.002 0.000 0.217 36 A C 2.044 179.491 177.584 -0.228 0.000 1.181 36 A CA 1.219 53.146 52.037 -0.185 0.000 0.623 36 A CB -0.930 17.897 19.000 -0.288 0.000 0.818 36 A HN 0.283 nan 8.150 nan 0.000 0.443 37 Y N 0.542 120.708 120.300 -0.224 0.000 2.165 37 Y HA -0.230 4.319 4.550 -0.002 0.000 0.286 37 Y C 2.510 178.294 175.900 -0.193 0.000 1.155 37 Y CA 1.692 59.574 58.100 -0.364 0.000 1.164 37 Y CB -0.030 38.185 38.460 -0.409 0.000 0.978 37 Y HN 0.147 nan 8.280 nan 0.000 0.513 38 K N 0.391 120.827 120.400 0.061 0.000 1.985 38 K HA -0.161 4.158 4.320 -0.002 0.000 0.210 38 K C 2.123 178.787 176.600 0.106 0.000 1.047 38 K CA 1.345 57.675 56.287 0.072 0.000 0.932 38 K CB -1.124 31.409 32.500 0.056 0.000 0.716 38 K HN 0.354 nan 8.250 nan 0.000 0.439 39 L N 0.974 122.261 121.223 0.106 0.000 2.013 39 L HA -0.191 4.148 4.340 -0.002 0.000 0.212 39 L C 2.547 179.637 176.870 0.367 0.000 1.073 39 L CA 1.095 56.062 54.840 0.212 0.000 0.753 39 L CB -0.589 41.565 42.059 0.158 0.000 0.890 39 L HN 0.106 nan 8.230 nan 0.000 0.432 40 L N -1.010 120.377 121.223 0.273 0.000 2.261 40 L HA -0.205 4.133 4.340 -0.002 0.000 0.216 40 L C 2.441 179.582 176.870 0.452 0.000 1.114 40 L CA 0.859 55.948 54.840 0.415 0.000 0.777 40 L CB -0.325 41.877 42.059 0.239 0.000 0.910 40 L HN 0.225 nan 8.230 nan 0.000 0.440 41 S N -1.378 114.520 115.700 0.329 0.000 2.478 41 S HA -0.036 4.432 4.470 -0.002 0.000 0.222 41 S C 1.739 176.460 174.600 0.203 0.000 1.008 41 S CA 0.334 58.723 58.200 0.316 0.000 0.928 41 S CB 0.168 63.520 63.200 0.253 0.000 0.781 41 S HN 0.375 nan 8.310 nan 0.000 0.518 42 E N 1.334 121.637 120.200 0.173 0.000 2.030 42 E HA 0.091 4.440 4.350 -0.002 0.000 0.189 42 E C 0.378 177.000 176.600 0.036 0.000 0.974 42 E CA 0.832 57.292 56.400 0.100 0.000 0.807 42 E CB 0.178 29.936 29.700 0.096 0.000 0.771 42 E HN 0.381 nan 8.360 nan 0.000 0.451 43 K N 0.595 120.978 120.400 -0.029 0.000 2.221 43 K HA 0.250 4.569 4.320 -0.002 0.000 0.243 43 K C -0.496 175.924 176.600 -0.301 0.000 0.968 43 K CA -0.698 55.416 56.287 -0.288 0.000 0.846 43 K CB 1.457 33.539 32.500 -0.695 0.000 1.141 43 K HN -0.007 nan 8.250 nan 0.000 0.434 44 H N 1.842 120.694 119.070 -0.364 0.000 2.787 44 H HA 0.260 4.815 4.556 -0.002 0.000 0.275 44 H C -1.265 173.902 175.328 -0.269 0.000 1.183 44 H CA -0.568 55.366 56.048 -0.191 0.000 1.290 44 H CB -0.556 29.148 29.762 -0.098 0.000 1.438 44 H HN 0.265 nan 8.280 nan 0.000 0.487 45 F N 3.149 122.952 119.950 -0.245 0.000 2.399 45 F HA 0.195 4.721 4.527 -0.002 0.000 0.342 45 F C 1.432 176.988 175.800 -0.407 0.000 1.106 45 F CA -0.161 57.684 58.000 -0.258 0.000 1.196 45 F CB 0.943 39.889 39.000 -0.089 0.000 1.163 45 F HN 0.623 nan 8.300 nan 0.000 0.547 46 N N 0.094 118.725 118.700 -0.116 0.000 2.336 46 N HA 0.084 4.822 4.740 -0.002 0.000 0.177 46 N C -0.820 174.692 175.510 0.003 0.000 1.018 46 N CA 0.512 53.500 53.050 -0.103 0.000 0.878 46 N CB 0.360 38.811 38.487 -0.060 0.000 0.997 46 N HN 0.174 nan 8.380 nan 0.000 0.433 47 V N 1.004 120.947 119.914 0.049 0.000 2.841 47 V HA 0.459 4.578 4.120 -0.002 0.000 0.310 47 V C -0.863 175.253 176.094 0.035 0.000 1.090 47 V CA -0.868 61.459 62.300 0.045 0.000 0.930 47 V CB 2.572 34.420 31.823 0.042 0.000 1.014 47 V HN -0.259 nan 8.190 nan 0.000 0.425 48 V N 4.982 124.905 119.914 0.016 0.000 2.577 48 V HA 0.460 4.578 4.120 -0.002 0.000 0.303 48 V C -0.964 175.125 176.094 -0.008 0.000 1.042 48 V CA -0.600 61.678 62.300 -0.038 0.000 0.872 48 V CB 1.934 33.726 31.823 -0.053 0.000 0.998 48 V HN 0.549 nan 8.190 nan 0.000 0.423 49 L N 5.685 126.895 121.223 -0.021 0.000 2.255 49 L HA 0.528 4.866 4.340 -0.002 0.000 0.289 49 L C -0.428 176.446 176.870 0.007 0.000 1.046 49 L CA -0.151 54.701 54.840 0.020 0.000 0.816 49 L CB 0.982 43.058 42.059 0.028 0.000 1.197 49 L HN 0.566 nan 8.230 nan 0.000 0.427 50 L N 3.848 125.086 121.223 0.026 0.000 2.316 50 L HA 0.464 4.802 4.340 -0.002 0.000 0.280 50 L C -0.327 176.564 176.870 0.033 0.000 1.006 50 L CA -0.322 54.523 54.840 0.008 0.000 0.836 50 L CB 1.451 43.507 42.059 -0.005 0.000 1.221 50 L HN 0.495 nan 8.230 nan 0.000 0.418 51 D N 2.978 123.397 120.400 0.031 0.000 2.389 51 D HA 0.165 4.803 4.640 -0.002 0.000 0.247 51 D C 1.107 177.412 176.300 0.007 0.000 1.128 51 D CA 0.115 54.134 54.000 0.033 0.000 0.884 51 D CB 1.041 41.864 40.800 0.038 0.000 1.194 51 D HN 0.641 nan 8.370 nan 0.000 0.441 52 L N 2.633 123.854 121.223 -0.003 0.000 2.109 52 L HA 0.013 4.352 4.340 -0.002 0.000 0.207 52 L C 0.778 177.640 176.870 -0.014 0.000 1.086 52 L CA 0.566 55.398 54.840 -0.012 0.000 0.760 52 L CB -0.250 41.791 42.059 -0.030 0.000 0.910 52 L HN 0.394 nan 8.230 nan 0.000 0.437 53 L N 2.095 123.307 121.223 -0.018 0.000 2.282 53 L HA 0.330 4.669 4.340 -0.002 0.000 0.287 53 L C -0.643 176.223 176.870 -0.008 0.000 1.075 53 L CA -0.053 54.778 54.840 -0.015 0.000 0.839 53 L CB 0.567 42.612 42.059 -0.023 0.000 1.219 53 L HN 0.128 nan 8.230 nan 0.000 0.434 54 L N 5.271 126.493 121.223 -0.002 0.000 2.346 54 L HA 0.440 4.779 4.340 -0.002 0.000 0.274 54 L C -1.115 175.757 176.870 0.003 0.000 1.007 54 L CA -1.629 53.212 54.840 0.001 0.000 0.818 54 L CB 2.106 44.167 42.059 0.003 0.000 1.284 54 L HN 0.277 nan 8.230 nan 0.000 0.424 55 P HA -0.235 nan 4.420 nan 0.000 0.214 55 P C 0.544 177.847 177.300 0.004 0.000 1.169 55 P CA 1.809 64.911 63.100 0.003 0.000 0.908 55 P CB 0.109 31.811 31.700 0.003 0.000 0.791 56 D N -0.350 120.054 120.400 0.008 0.000 2.162 56 D HA -0.005 4.633 4.640 -0.002 0.000 0.205 56 D C 1.109 177.418 176.300 0.014 0.000 0.964 56 D CA 0.608 54.613 54.000 0.008 0.000 0.847 56 D CB -0.624 40.181 40.800 0.008 0.000 0.988 56 D HN 0.113 nan 8.370 nan 0.000 0.480 57 V N 0.545 120.475 119.914 0.026 0.000 3.096 57 V HA 0.297 4.416 4.120 -0.002 0.000 0.319 57 V C -0.195 175.917 176.094 0.030 0.000 1.103 57 V CA -1.103 61.221 62.300 0.040 0.000 1.016 57 V CB 1.725 33.601 31.823 0.089 0.000 1.090 57 V HN 0.099 nan 8.190 nan 0.000 0.449 58 N N 0.886 119.607 118.700 0.036 0.000 2.421 58 N HA 0.339 5.078 4.740 -0.002 0.000 0.285 58 N C 1.016 176.543 175.510 0.028 0.000 1.027 58 N CA 0.434 53.498 53.050 0.024 0.000 0.918 58 N CB 1.808 40.309 38.487 0.022 0.000 1.152 58 N HN 0.734 nan 8.380 nan 0.000 0.485 59 G N 2.986 111.794 108.800 0.012 0.000 2.529 59 G HA2 -0.266 3.693 3.960 -0.002 0.000 0.219 59 G HA3 -0.266 3.693 3.960 -0.002 0.000 0.219 59 G C 1.265 176.179 174.900 0.023 0.000 1.177 59 G CA 0.754 45.859 45.100 0.008 0.000 0.773 59 G HN 0.551 nan 8.290 nan 0.000 0.573 60 L N 1.084 122.322 121.223 0.025 0.000 2.103 60 L HA -0.189 4.149 4.340 -0.002 0.000 0.215 60 L C 2.738 179.648 176.870 0.067 0.000 1.080 60 L CA 1.928 56.791 54.840 0.038 0.000 0.764 60 L CB -1.074 41.001 42.059 0.027 0.000 0.890 60 L HN 0.447 nan 8.230 nan 0.000 0.435 61 E N -0.658 119.589 120.200 0.079 0.000 2.051 61 E HA -0.215 4.134 4.350 -0.002 0.000 0.192 61 E C 2.293 178.997 176.600 0.172 0.000 0.991 61 E CA 1.439 57.916 56.400 0.128 0.000 0.799 61 E CB -0.219 29.563 29.700 0.136 0.000 0.748 61 E HN 0.489 nan 8.360 nan 0.000 0.449 62 I N 0.799 121.426 120.570 0.094 0.000 2.286 62 I HA -0.232 3.937 4.170 -0.002 0.000 0.248 62 I C 2.495 178.679 176.117 0.113 0.000 1.115 62 I CA 0.394 61.696 61.300 0.004 0.000 1.392 62 I CB -0.223 37.666 38.000 -0.185 0.000 1.065 62 I HN 0.118 nan 8.210 nan 0.000 0.418 63 L N 1.363 122.639 121.223 0.088 0.000 2.013 63 L HA -0.238 4.100 4.340 -0.002 0.000 0.212 63 L C 2.420 179.368 176.870 0.129 0.000 1.073 63 L CA 1.994 56.891 54.840 0.095 0.000 0.753 63 L CB -0.609 41.490 42.059 0.067 0.000 0.890 63 L HN 0.086 nan 8.230 nan 0.000 0.432 64 K N -1.963 118.523 120.400 0.143 0.000 2.148 64 K HA -0.227 4.092 4.320 -0.002 0.000 0.204 64 K C 1.901 178.612 176.600 0.184 0.000 1.050 64 K CA 1.644 58.014 56.287 0.139 0.000 0.942 64 K CB -0.432 32.145 32.500 0.128 0.000 0.724 64 K HN 0.468 nan 8.250 nan 0.000 0.446 65 W N 1.762 123.103 121.300 0.069 0.000 2.378 65 W HA -0.124 4.535 4.660 -0.002 0.000 0.313 65 W C 1.582 178.141 176.519 0.067 0.000 1.197 65 W CA 1.347 58.747 57.345 0.092 0.000 1.304 65 W CB -0.162 29.386 29.460 0.147 0.000 1.148 65 W HN -0.110 nan 8.180 nan 0.000 0.494 66 I N 0.666 121.419 120.570 0.305 0.000 2.142 66 I HA -0.341 3.828 4.170 -0.002 0.000 0.240 66 I C 2.401 178.540 176.117 0.035 0.000 1.078 66 I CA 1.351 62.748 61.300 0.162 0.000 1.343 66 I CB -0.773 37.344 38.000 0.196 0.000 1.046 66 I HN -0.160 nan 8.210 nan 0.000 0.405 67 K N 0.588 121.022 120.400 0.056 0.000 2.281 67 K HA -0.212 4.106 4.320 -0.002 0.000 0.203 67 K C 1.858 178.452 176.600 -0.010 0.000 1.046 67 K CA 1.296 57.603 56.287 0.033 0.000 0.938 67 K CB -0.228 32.302 32.500 0.050 0.000 0.737 67 K HN 0.494 nan 8.250 nan 0.000 0.458 68 E N -0.033 120.133 120.200 -0.056 0.000 2.099 68 E HA -0.056 4.293 4.350 -0.002 0.000 0.191 68 E C 1.995 178.491 176.600 -0.172 0.000 0.962 68 E CA 0.200 56.541 56.400 -0.099 0.000 0.826 68 E CB 0.267 29.906 29.700 -0.101 0.000 0.788 68 E HN -0.018 nan 8.360 nan 0.000 0.461 69 R N 0.821 121.132 120.500 -0.314 0.000 2.070 69 R HA -0.005 4.334 4.340 -0.002 0.000 0.227 69 R C 0.714 176.904 176.300 -0.184 0.000 1.147 69 R CA 1.654 57.529 56.100 -0.376 0.000 0.924 69 R CB -0.083 29.767 30.300 -0.750 0.000 0.827 69 R HN 0.088 nan 8.270 nan 0.000 0.431 70 S N 0.286 115.922 115.700 -0.106 0.000 2.532 70 S HA 0.343 4.812 4.470 -0.002 0.000 0.256 70 S C -2.109 172.517 174.600 0.044 0.000 1.298 70 S CA -1.391 56.812 58.200 0.006 0.000 1.166 70 S CB 1.828 65.103 63.200 0.125 0.000 1.022 70 S HN 0.100 nan 8.310 nan 0.000 0.480 71 P HA -0.177 nan 4.420 nan 0.000 0.222 71 P C 0.974 178.314 177.300 0.068 0.000 1.147 71 P CA 1.133 64.256 63.100 0.039 0.000 0.790 71 P CB 0.025 31.739 31.700 0.022 0.000 0.780 72 E N -0.299 119.951 120.200 0.084 0.000 2.267 72 E HA -0.075 4.273 4.350 -0.002 0.000 0.197 72 E C 0.279 176.953 176.600 0.123 0.000 0.998 72 E CA 0.595 57.062 56.400 0.111 0.000 0.830 72 E CB -1.129 28.659 29.700 0.147 0.000 0.751 72 E HN 0.138 nan 8.360 nan 0.000 0.491 73 T N 2.680 117.309 114.554 0.126 0.000 2.761 73 T HA 0.067 4.416 4.350 -0.002 0.000 0.296 73 T C -0.144 174.595 174.700 0.065 0.000 0.934 73 T CA -0.369 61.786 62.100 0.092 0.000 1.091 73 T CB 0.792 69.728 68.868 0.112 0.000 0.896 73 T HN 0.054 nan 8.240 nan 0.000 0.515 74 E N 2.916 123.139 120.200 0.038 0.000 2.257 74 E HA 0.208 4.557 4.350 -0.002 0.000 0.278 74 E C -0.456 176.173 176.600 0.047 0.000 1.049 74 E CA -0.133 56.271 56.400 0.007 0.000 0.876 74 E CB 1.066 30.737 29.700 -0.049 0.000 1.035 74 E HN 0.269 nan 8.360 nan 0.000 0.419 75 V N 5.517 125.477 119.914 0.077 0.000 2.409 75 V HA 0.383 4.502 4.120 -0.002 0.000 0.291 75 V C 0.290 176.451 176.094 0.113 0.000 1.020 75 V CA -0.637 61.713 62.300 0.084 0.000 0.848 75 V CB 1.232 33.101 31.823 0.078 0.000 0.990 75 V HN 0.497 nan 8.190 nan 0.000 0.430 76 I N 4.990 125.620 120.570 0.100 0.000 2.339 76 I HA 0.424 4.593 4.170 -0.002 0.000 0.290 76 I C -0.219 175.962 176.117 0.107 0.000 0.994 76 I CA -0.704 60.663 61.300 0.112 0.000 1.191 76 I CB 1.936 39.997 38.000 0.102 0.000 1.343 76 I HN 0.281 nan 8.210 nan 0.000 0.458 77 V N 7.517 127.511 119.914 0.133 0.000 2.567 77 V HA 0.434 4.552 4.120 -0.002 0.000 0.289 77 V C 0.188 176.382 176.094 0.166 0.000 1.049 77 V CA -0.358 62.017 62.300 0.125 0.000 0.969 77 V CB 1.895 33.779 31.823 0.102 0.000 0.995 77 V HN 0.445 nan 8.190 nan 0.000 0.471 78 I N 3.736 124.377 120.570 0.120 0.000 2.562 78 I HA 0.657 4.825 4.170 -0.002 0.000 0.301 78 I C -0.127 176.001 176.117 0.019 0.000 1.003 78 I CA -0.254 61.114 61.300 0.113 0.000 1.127 78 I CB 2.108 40.195 38.000 0.144 0.000 1.304 78 I HN 0.638 nan 8.210 nan 0.000 0.446 79 T N 2.724 117.262 114.554 -0.027 0.000 2.942 79 T HA 0.526 4.875 4.350 -0.002 0.000 0.327 79 T C -0.203 174.428 174.700 -0.116 0.000 1.360 79 T CA -0.422 61.628 62.100 -0.084 0.000 1.055 79 T CB 1.476 70.271 68.868 -0.122 0.000 1.261 79 T HN 0.847 nan 8.240 nan 0.000 0.485 80 G N 1.747 110.483 108.800 -0.106 0.000 2.683 80 G HA2 0.303 4.261 3.960 -0.002 0.000 0.260 80 G HA3 0.303 4.261 3.960 -0.002 0.000 0.260 80 G C -0.044 174.832 174.900 -0.040 0.000 1.238 80 G CA -0.241 44.810 45.100 -0.082 0.000 0.934 80 G HN 0.906 nan 8.290 nan 0.000 0.534 81 H N -0.336 118.690 119.070 -0.073 0.000 2.790 81 H HA 0.204 4.759 4.556 -0.002 0.000 0.358 81 H C 1.646 176.947 175.328 -0.045 0.000 1.103 81 H CA 1.248 57.268 56.048 -0.047 0.000 1.426 81 H CB 0.628 30.367 29.762 -0.038 0.000 1.424 81 H HN 0.942 nan 8.280 nan 0.000 0.599 82 G N 3.728 112.573 108.800 0.076 0.000 2.269 82 G HA2 -0.287 3.672 3.960 -0.002 0.000 0.277 82 G HA3 -0.287 3.672 3.960 -0.002 0.000 0.277 82 G C 0.633 175.530 174.900 -0.005 0.000 1.008 82 G CA 1.008 46.166 45.100 0.098 0.000 0.774 82 G HN 0.677 nan 8.290 nan 0.000 0.511 83 T N 0.512 115.026 114.554 -0.067 0.000 3.228 83 T HA 0.322 4.671 4.350 -0.002 0.000 0.278 83 T C 2.271 176.871 174.700 -0.167 0.000 1.014 83 T CA -0.017 62.027 62.100 -0.094 0.000 0.904 83 T CB 0.189 69.005 68.868 -0.086 0.000 1.110 83 T HN 0.284 nan 8.240 nan 0.000 0.541 84 I N 2.006 122.462 120.570 -0.190 0.000 2.147 84 I HA -0.318 3.851 4.170 -0.002 0.000 0.245 84 I C 2.468 178.422 176.117 -0.272 0.000 1.059 84 I CA 1.771 62.900 61.300 -0.285 0.000 1.320 84 I CB -0.564 37.331 38.000 -0.175 0.000 1.021 84 I HN 0.345 nan 8.210 nan 0.000 0.415 85 K N 0.185 120.487 120.400 -0.164 0.000 2.113 85 K HA -0.247 4.071 4.320 -0.002 0.000 0.208 85 K C 2.161 178.678 176.600 -0.139 0.000 1.047 85 K CA 2.164 58.374 56.287 -0.129 0.000 0.928 85 K CB -0.149 32.302 32.500 -0.081 0.000 0.716 85 K HN 0.267 nan 8.250 nan 0.000 0.446 86 T N -0.775 113.689 114.554 -0.150 0.000 2.904 86 T HA 0.018 4.367 4.350 -0.002 0.000 0.267 86 T C 1.636 176.230 174.700 -0.176 0.000 1.059 86 T CA 1.131 63.153 62.100 -0.131 0.000 1.137 86 T CB -0.158 68.645 68.868 -0.108 0.000 0.879 86 T HN 0.385 nan 8.240 nan 0.000 0.467 87 A N 0.444 123.080 122.820 -0.307 0.000 1.929 87 A HA 0.077 4.395 4.320 -0.002 0.000 0.216 87 A C 2.495 179.883 177.584 -0.326 0.000 1.176 87 A CA 1.386 53.161 52.037 -0.438 0.000 0.628 87 A CB -0.835 17.534 19.000 -1.050 0.000 0.816 87 A HN 0.425 nan 8.150 nan 0.000 0.444 88 V N 0.193 119.937 119.914 -0.283 0.000 2.343 88 V HA -0.214 3.904 4.120 -0.002 0.000 0.247 88 V C 2.638 178.688 176.094 -0.074 0.000 1.051 88 V CA 2.167 64.384 62.300 -0.138 0.000 1.036 88 V CB -0.548 31.211 31.823 -0.106 0.000 0.654 88 V HN 0.628 nan 8.190 nan 0.000 0.451 89 E N 0.276 120.430 120.200 -0.077 0.000 2.106 89 E HA -0.167 4.182 4.350 -0.002 0.000 0.192 89 E C 2.290 178.875 176.600 -0.026 0.000 0.984 89 E CA 1.325 57.700 56.400 -0.041 0.000 0.806 89 E CB -0.103 29.574 29.700 -0.039 0.000 0.750 89 E HN 0.526 nan 8.360 nan 0.000 0.458 90 A N 1.001 123.798 122.820 -0.040 0.000 1.908 90 A HA -0.180 4.139 4.320 -0.002 0.000 0.218 90 A C 2.307 179.901 177.584 0.016 0.000 1.181 90 A CA 1.810 53.841 52.037 -0.010 0.000 0.627 90 A CB -0.534 18.454 19.000 -0.020 0.000 0.818 90 A HN 0.271 nan 8.150 nan 0.000 0.445 91 M N -1.658 117.951 119.600 0.015 0.000 2.296 91 M HA -0.076 4.403 4.480 -0.002 0.000 0.265 91 M C 1.881 178.196 176.300 0.025 0.000 1.064 91 M CA 1.271 56.591 55.300 0.033 0.000 1.109 91 M CB -0.140 32.486 32.600 0.044 0.000 1.396 91 M HN 0.132 nan 8.290 nan 0.000 0.430 92 K N 0.293 120.701 120.400 0.013 0.000 2.515 92 K HA 0.055 4.374 4.320 -0.002 0.000 0.196 92 K C 1.291 177.905 176.600 0.022 0.000 1.038 92 K CA 0.917 57.212 56.287 0.014 0.000 0.967 92 K CB -0.029 32.473 32.500 0.004 0.000 0.780 92 K HN 0.351 nan 8.250 nan 0.000 0.483 93 M N -2.512 117.105 119.600 0.027 0.000 2.333 93 M HA 0.237 4.716 4.480 -0.002 0.000 0.257 93 M C 0.639 176.967 176.300 0.045 0.000 1.078 93 M CA 0.487 55.808 55.300 0.035 0.000 1.005 93 M CB 1.417 34.038 32.600 0.036 0.000 1.444 93 M HN 0.226 nan 8.290 nan 0.000 0.496 94 G N 0.612 109.443 108.800 0.051 0.000 2.273 94 G HA2 -0.047 3.912 3.960 -0.002 0.000 0.162 94 G HA3 -0.047 3.912 3.960 -0.002 0.000 0.162 94 G C 0.096 175.043 174.900 0.078 0.000 1.006 94 G CA -0.231 44.908 45.100 0.064 0.000 0.704 94 G HN 0.538 nan 8.290 nan 0.000 0.487 95 A N -0.003 122.861 122.820 0.073 0.000 2.450 95 A HA 0.571 4.889 4.320 -0.002 0.000 0.255 95 A C 0.769 178.413 177.584 0.099 0.000 1.096 95 A CA 0.655 52.746 52.037 0.089 0.000 0.778 95 A CB 0.348 19.396 19.000 0.080 0.000 1.031 95 A HN 1.005 nan 8.150 nan 0.000 0.494 96 Y N 1.468 121.753 120.300 -0.025 0.000 2.200 96 Y HA 0.007 4.555 4.550 -0.002 0.000 0.290 96 Y C 0.737 176.609 175.900 -0.047 0.000 1.137 96 Y CA 2.180 60.227 58.100 -0.087 0.000 1.163 96 Y CB 0.296 38.658 38.460 -0.163 0.000 0.988 96 Y HN 0.766 nan 8.280 nan 0.000 0.518 97 D N -2.625 117.716 120.400 -0.099 0.000 2.838 97 D HA 0.250 4.889 4.640 -0.002 0.000 0.334 97 D C -1.762 174.576 176.300 0.063 0.000 1.315 97 D CA -0.123 53.775 54.000 -0.170 0.000 0.917 97 D CB 1.011 41.631 40.800 -0.299 0.000 1.435 97 D HN -0.099 nan 8.370 nan 0.000 0.517 98 F N -0.582 119.330 119.950 -0.063 0.000 2.686 98 F HA 0.743 5.269 4.527 -0.002 0.000 0.311 98 F C -1.977 173.814 175.800 -0.015 0.000 1.128 98 F CA -0.868 57.115 58.000 -0.028 0.000 0.946 98 F CB 0.738 39.712 39.000 -0.042 0.000 1.336 98 F HN 0.196 nan 8.300 nan 0.000 0.457 99 L N 0.549 121.905 121.223 0.221 0.000 2.279 99 L HA 0.797 5.136 4.340 -0.002 0.000 0.262 99 L C -0.517 176.494 176.870 0.235 0.000 1.019 99 L CA -0.752 54.172 54.840 0.139 0.000 0.823 99 L CB 2.609 44.805 42.059 0.229 0.000 1.358 99 L HN 0.804 nan 8.230 nan 0.000 0.432 100 T N 0.763 115.383 114.554 0.109 0.000 2.815 100 T HA 0.247 4.596 4.350 -0.002 0.000 0.289 100 T C -0.606 173.987 174.700 -0.178 0.000 1.000 100 T CA -0.581 61.519 62.100 0.001 0.000 0.958 100 T CB 0.941 69.813 68.868 0.006 0.000 0.944 100 T HN 0.363 nan 8.240 nan 0.000 0.442 101 K N 5.936 126.069 120.400 -0.445 0.000 2.310 101 K HA 0.323 4.642 4.320 -0.002 0.000 0.290 101 K C -2.216 174.187 176.600 -0.329 0.000 1.077 101 K CA -1.374 54.397 56.287 -0.861 0.000 0.922 101 K CB 0.569 32.422 32.500 -1.080 0.000 1.057 101 K HN 0.279 nan 8.250 nan 0.000 0.479 102 P HA 0.386 nan 4.420 nan 0.000 0.289 102 P C -0.821 176.526 177.300 0.079 0.000 1.300 102 P CA -0.646 62.431 63.100 -0.040 0.000 0.828 102 P CB 1.036 32.777 31.700 0.068 0.000 1.235 103 C N -3.173 116.247 119.300 0.201 0.000 3.259 103 C HA 0.574 5.033 4.460 -0.002 0.000 0.344 103 C C 0.065 175.123 174.990 0.113 0.000 1.401 103 C CA -1.071 58.029 59.018 0.136 0.000 1.219 103 C CB 0.059 27.878 27.740 0.131 0.000 1.521 103 C HN 0.530 nan 8.230 nan 0.000 0.455 104 M N 1.863 121.495 119.600 0.054 0.000 2.245 104 M HA 0.118 4.596 4.480 -0.002 0.000 0.330 104 M C 1.300 177.597 176.300 -0.005 0.000 1.098 104 M CA -0.322 54.992 55.300 0.023 0.000 1.172 104 M CB 0.353 32.954 32.600 0.002 0.000 1.467 104 M HN 0.750 nan 8.290 nan 0.000 0.454 105 L N 1.827 123.038 121.223 -0.020 0.000 2.141 105 L HA -0.139 4.199 4.340 -0.002 0.000 0.209 105 L C 1.923 178.714 176.870 -0.131 0.000 1.094 105 L CA 1.984 56.786 54.840 -0.064 0.000 0.763 105 L CB -0.798 41.250 42.059 -0.018 0.000 0.908 105 L HN 0.811 nan 8.230 nan 0.000 0.437 106 E N -0.281 119.868 120.200 -0.085 0.000 2.110 106 E HA -0.282 4.067 4.350 -0.002 0.000 0.193 106 E C 1.952 178.471 176.600 -0.135 0.000 0.988 106 E CA 1.285 57.624 56.400 -0.100 0.000 0.804 106 E CB 0.123 29.793 29.700 -0.049 0.000 0.745 106 E HN 0.506 nan 8.360 nan 0.000 0.458 107 E N 0.173 120.312 120.200 -0.103 0.000 2.077 107 E HA -0.184 4.165 4.350 -0.002 0.000 0.193 107 E C 2.036 178.547 176.600 -0.148 0.000 0.989 107 E CA 1.023 57.364 56.400 -0.099 0.000 0.800 107 E CB 0.013 29.684 29.700 -0.050 0.000 0.746 107 E HN 0.296 nan 8.360 nan 0.000 0.452 108 I N 0.799 121.254 120.570 -0.192 0.000 2.252 108 I HA -0.249 3.920 4.170 -0.002 0.000 0.245 108 I C 2.612 178.434 176.117 -0.492 0.000 1.102 108 I CA 1.173 62.308 61.300 -0.276 0.000 1.385 108 I CB -0.315 37.501 38.000 -0.307 0.000 1.064 108 I HN 0.240 nan 8.210 nan 0.000 0.414 109 E N 1.611 121.397 120.200 -0.689 0.000 2.038 109 E HA -0.235 4.114 4.350 -0.002 0.000 0.195 109 E C 2.395 178.817 176.600 -0.298 0.000 1.000 109 E CA 1.414 57.316 56.400 -0.830 0.000 0.803 109 E CB -0.093 29.302 29.700 -0.510 0.000 0.750 109 E HN 0.430 nan 8.360 nan 0.000 0.448 110 L N 0.490 121.602 121.223 -0.186 0.000 2.012 110 L HA -0.199 4.139 4.340 -0.002 0.000 0.210 110 L C 2.763 179.592 176.870 -0.068 0.000 1.073 110 L CA 1.792 56.578 54.840 -0.090 0.000 0.748 110 L CB -0.727 41.284 42.059 -0.080 0.000 0.891 110 L HN 0.262 nan 8.230 nan 0.000 0.431 111 T N 0.075 114.569 114.554 -0.100 0.000 2.701 111 T HA -0.119 4.230 4.350 -0.002 0.000 0.263 111 T C 1.949 176.650 174.700 0.002 0.000 1.040 111 T CA 1.242 63.302 62.100 -0.066 0.000 1.147 111 T CB -0.159 68.647 68.868 -0.103 0.000 0.865 111 T HN 0.180 nan 8.240 nan 0.000 0.426 112 I N 1.546 122.102 120.570 -0.024 0.000 2.286 112 I HA -0.202 3.967 4.170 -0.002 0.000 0.248 112 I C 2.362 178.537 176.117 0.096 0.000 1.115 112 I CA 0.947 62.282 61.300 0.059 0.000 1.392 112 I CB -0.390 37.676 38.000 0.109 0.000 1.065 112 I HN 0.198 nan 8.210 nan 0.000 0.418 113 N N 1.257 120.004 118.700 0.078 0.000 2.084 113 N HA -0.181 4.558 4.740 -0.002 0.000 0.190 113 N C 1.770 177.333 175.510 0.089 0.000 1.030 113 N CA 1.331 54.436 53.050 0.092 0.000 0.849 113 N CB -0.294 38.238 38.487 0.075 0.000 1.012 113 N HN 0.290 nan 8.380 nan 0.000 0.423 114 K N 0.557 121.016 120.400 0.098 0.000 2.103 114 K HA -0.017 4.301 4.320 -0.002 0.000 0.207 114 K C 1.913 178.640 176.600 0.212 0.000 1.048 114 K CA 1.285 57.667 56.287 0.157 0.000 0.930 114 K CB -0.107 32.490 32.500 0.162 0.000 0.716 114 K HN 0.170 nan 8.250 nan 0.000 0.444 115 A N 0.658 123.593 122.820 0.191 0.000 1.968 115 A HA -0.066 4.253 4.320 -0.002 0.000 0.217 115 A C 2.000 179.565 177.584 -0.031 0.000 1.169 115 A CA 1.012 53.055 52.037 0.010 0.000 0.638 115 A CB -0.337 18.723 19.000 0.101 0.000 0.812 115 A HN 0.183 nan 8.150 nan 0.000 0.446 116 I N -0.792 119.801 120.570 0.038 0.000 2.439 116 I HA -0.169 3.999 4.170 -0.002 0.000 0.251 116 I C 2.502 178.633 176.117 0.024 0.000 1.139 116 I CA 1.336 62.654 61.300 0.031 0.000 1.438 116 I CB -0.109 37.922 38.000 0.051 0.000 1.085 116 I HN 0.510 nan 8.210 nan 0.000 0.427 117 E N 0.467 120.692 120.200 0.042 0.000 2.107 117 E HA -0.281 4.068 4.350 -0.002 0.000 0.191 117 E C 2.246 178.857 176.600 0.018 0.000 0.982 117 E CA 0.914 57.335 56.400 0.036 0.000 0.809 117 E CB -0.102 29.634 29.700 0.059 0.000 0.756 117 E HN 0.513 nan 8.360 nan 0.000 0.459 118 H N 1.402 120.411 119.070 -0.102 0.000 2.319 118 H HA -0.150 4.405 4.556 -0.002 0.000 0.299 118 H C 2.317 177.555 175.328 -0.149 0.000 1.092 118 H CA 2.098 58.041 56.048 -0.177 0.000 1.302 118 H CB -0.051 29.401 29.762 -0.517 0.000 1.373 118 H HN 0.111 nan 8.280 nan 0.000 0.497 119 R N 1.007 121.492 120.500 -0.026 0.000 2.081 119 R HA -0.134 4.205 4.340 -0.002 0.000 0.235 119 R C 2.625 178.888 176.300 -0.060 0.000 1.131 119 R CA 1.839 57.919 56.100 -0.034 0.000 0.960 119 R CB -0.198 30.103 30.300 0.001 0.000 0.856 119 R HN 0.260 nan 8.270 nan 0.000 0.436 120 K N 0.089 120.464 120.400 -0.042 0.000 2.032 120 K HA -0.159 4.159 4.320 -0.002 0.000 0.209 120 K C 1.965 178.534 176.600 -0.051 0.000 1.048 120 K CA 1.323 57.591 56.287 -0.032 0.000 0.927 120 K CB -0.037 32.455 32.500 -0.014 0.000 0.712 120 K HN 0.131 nan 8.250 nan 0.000 0.441 121 L N 1.533 122.708 121.223 -0.080 0.000 2.056 121 L HA -0.075 4.263 4.340 -0.002 0.000 0.207 121 L C 2.502 179.307 176.870 -0.109 0.000 1.078 121 L CA 1.459 56.247 54.840 -0.086 0.000 0.749 121 L CB -1.053 40.948 42.059 -0.097 0.000 0.901 121 L HN 0.246 nan 8.230 nan 0.000 0.433 122 R N -0.032 120.363 120.500 -0.174 0.000 2.082 122 R HA -0.196 4.143 4.340 -0.002 0.000 0.234 122 R C 2.277 178.533 176.300 -0.073 0.000 1.136 122 R CA 1.742 57.749 56.100 -0.155 0.000 0.935 122 R CB -0.029 30.152 30.300 -0.199 0.000 0.842 122 R HN 0.293 nan 8.270 nan 0.000 0.430 123 K N 0.092 120.460 120.400 -0.054 0.000 2.057 123 K HA -0.167 4.152 4.320 -0.002 0.000 0.207 123 K C 2.130 178.718 176.600 -0.019 0.000 1.049 123 K CA 1.646 57.919 56.287 -0.025 0.000 0.931 123 K CB -0.081 32.413 32.500 -0.011 0.000 0.714 123 K HN 0.307 nan 8.250 nan 0.000 0.440 124 E N 0.663 120.849 120.200 -0.023 0.000 2.051 124 E HA -0.168 4.181 4.350 -0.002 0.000 0.192 124 E C 1.749 178.343 176.600 -0.009 0.000 0.991 124 E CA 1.168 57.561 56.400 -0.013 0.000 0.799 124 E CB 0.062 29.755 29.700 -0.013 0.000 0.748 124 E HN 0.237 nan 8.360 nan 0.000 0.449 125 N N 0.549 119.238 118.700 -0.017 0.000 2.188 125 N HA -0.173 4.566 4.740 -0.002 0.000 0.184 125 N C 1.639 177.147 175.510 -0.002 0.000 1.018 125 N CA 0.985 54.030 53.050 -0.008 0.000 0.858 125 N CB -0.193 38.284 38.487 -0.016 0.000 0.989 125 N HN 0.117 nan 8.380 nan 0.000 0.426 126 E N 0.636 120.830 120.200 -0.009 0.000 2.072 126 E HA -0.087 4.262 4.350 -0.002 0.000 0.191 126 E C 1.784 178.384 176.600 0.000 0.000 0.985 126 E CA 0.526 56.924 56.400 -0.004 0.000 0.801 126 E CB -0.372 29.323 29.700 -0.008 0.000 0.750 126 E HN 0.233 nan 8.360 nan 0.000 0.452 127 L N 0.173 121.396 121.223 -0.001 0.000 1.994 127 L HA -0.082 4.257 4.340 -0.002 0.000 0.208 127 L C 2.139 179.013 176.870 0.007 0.000 1.071 127 L CA 1.737 56.578 54.840 0.002 0.000 0.745 127 L CB -0.659 41.401 42.059 0.001 0.000 0.892 127 L HN 0.272 nan 8.230 nan 0.000 0.431 128 L N -0.800 120.430 121.223 0.011 0.000 2.083 128 L HA -0.193 4.146 4.340 -0.002 0.000 0.209 128 L C 2.821 179.705 176.870 0.023 0.000 1.083 128 L CA 1.313 56.164 54.840 0.019 0.000 0.752 128 L CB -0.497 41.575 42.059 0.023 0.000 0.899 128 L HN 0.292 nan 8.230 nan 0.000 0.433 129 R N -0.239 120.274 120.500 0.021 0.000 2.066 129 R HA -0.086 4.252 4.340 -0.002 0.000 0.232 129 R C 2.513 178.825 176.300 0.019 0.000 1.131 129 R CA 1.099 57.215 56.100 0.026 0.000 0.955 129 R CB -0.008 30.306 30.300 0.024 0.000 0.851 129 R HN 0.244 nan 8.270 nan 0.000 0.432 130 R N 0.356 120.863 120.500 0.011 0.000 2.115 130 R HA -0.112 4.227 4.340 -0.002 0.000 0.230 130 R C 1.885 178.188 176.300 0.004 0.000 1.111 130 R CA 1.211 57.314 56.100 0.005 0.000 0.976 130 R CB -0.088 30.212 30.300 -0.001 0.000 0.870 130 R HN 0.426 nan 8.270 nan 0.000 0.445 131 E N 0.335 120.540 120.200 0.008 0.000 2.204 131 E HA -0.144 4.204 4.350 -0.002 0.000 0.194 131 E C 1.806 178.414 176.600 0.013 0.000 0.989 131 E CA 0.854 57.259 56.400 0.008 0.000 0.824 131 E CB 0.104 29.811 29.700 0.012 0.000 0.756 131 E HN 0.228 nan 8.360 nan 0.000 0.477 132 K N 0.555 120.967 120.400 0.020 0.000 2.076 132 K HA -0.100 4.219 4.320 -0.002 0.000 0.204 132 K C 1.605 178.215 176.600 0.018 0.000 1.051 132 K CA 1.012 57.316 56.287 0.028 0.000 0.949 132 K CB 0.237 32.762 32.500 0.042 0.000 0.726 132 K HN -0.016 nan 8.250 nan 0.000 0.443 133 D N 0.937 121.344 120.400 0.011 0.000 2.182 133 D HA -0.163 4.475 4.640 -0.002 0.000 0.201 133 D C 1.728 178.020 176.300 -0.013 0.000 0.986 133 D CA 0.816 54.815 54.000 -0.001 0.000 0.847 133 D CB -0.034 40.764 40.800 -0.003 0.000 0.942 133 D HN 0.041 nan 8.370 nan 0.000 0.467 134 L N 0.743 121.959 121.223 -0.011 0.000 2.127 134 L HA -0.136 4.203 4.340 -0.002 0.000 0.211 134 L C 1.748 178.603 176.870 -0.025 0.000 1.089 134 L CA 1.594 56.422 54.840 -0.021 0.000 0.757 134 L CB -0.331 41.718 42.059 -0.017 0.000 0.899 134 L HN -0.069 nan 8.230 nan 0.000 0.434 135 K N -0.337 120.056 120.400 -0.013 0.000 2.469 135 K HA 0.080 4.399 4.320 -0.002 0.000 0.201 135 K C -0.007 176.582 176.600 -0.019 0.000 1.028 135 K CA -0.193 56.087 56.287 -0.011 0.000 1.170 135 K CB 0.187 32.694 32.500 0.012 0.000 0.874 135 K HN 0.281 nan 8.250 nan 0.000 0.507 136 E N 1.846 122.022 120.200 -0.039 0.000 2.384 136 E HA 0.017 4.365 4.350 -0.002 0.000 0.266 136 E C -0.305 176.214 176.600 -0.135 0.000 1.012 136 E CA 0.466 56.821 56.400 -0.076 0.000 0.901 136 E CB 0.947 30.599 29.700 -0.080 0.000 0.967 136 E HN 0.182 nan 8.360 nan 0.000 0.435 137 E N 1.904 121.955 120.200 -0.248 0.000 2.212 137 E HA 0.139 4.488 4.350 -0.002 0.000 0.270 137 E C -0.617 175.599 176.600 -0.640 0.000 0.956 137 E CA -0.645 55.558 56.400 -0.329 0.000 0.825 137 E CB 1.223 30.792 29.700 -0.218 0.000 1.167 137 E HN 0.325 nan 8.360 nan 0.000 0.400 138 E N 1.939 121.889 120.200 -0.416 0.000 2.249 138 E HA 0.184 4.532 4.350 -0.002 0.000 0.280 138 E C -0.921 175.307 176.600 -0.621 0.000 1.016 138 E CA -0.104 56.017 56.400 -0.465 0.000 0.830 138 E CB 0.812 30.350 29.700 -0.270 0.000 1.081 138 E HN 0.394 nan 8.360 nan 0.000 0.395 139 Y N 0.456 120.626 120.300 -0.217 0.000 2.330 139 Y HA 0.252 4.801 4.550 -0.002 0.000 0.336 139 Y C 0.377 175.966 175.900 -0.518 0.000 1.036 139 Y CA -1.111 56.777 58.100 -0.353 0.000 1.125 139 Y CB 1.558 39.946 38.460 -0.121 0.000 1.194 139 Y HN 0.147 nan 8.280 nan 0.000 0.469 140 V N 5.009 124.582 119.914 -0.568 0.000 2.385 140 V HA 0.161 4.280 4.120 -0.002 0.000 0.269 140 V C -0.681 174.986 176.094 -0.712 0.000 1.043 140 V CA -0.320 61.666 62.300 -0.523 0.000 0.906 140 V CB 0.033 31.581 31.823 -0.458 0.000 0.995 140 V HN 0.598 nan 8.190 nan 0.000 0.467 141 F N 3.432 123.339 119.950 -0.070 0.000 2.622 141 F HA 0.401 4.927 4.527 -0.002 0.000 0.338 141 F C 0.964 176.735 175.800 -0.047 0.000 1.334 141 F CA -0.346 57.622 58.000 -0.053 0.000 1.179 141 F CB 1.222 40.197 39.000 -0.042 0.000 1.471 141 F HN 0.400 nan 8.300 nan 0.000 0.576 142 E N 0.709 120.939 120.200 0.051 0.000 2.127 142 E HA 0.009 4.358 4.350 -0.002 0.000 0.191 142 E C 1.084 177.705 176.600 0.037 0.000 0.964 142 E CA 0.517 56.935 56.400 0.031 0.000 0.832 142 E CB 0.188 29.880 29.700 -0.013 0.000 0.790 142 E HN 0.383 nan 8.360 nan 0.000 0.465 143 S N 1.291 117.012 115.700 0.034 0.000 2.559 143 S HA 0.007 4.475 4.470 -0.002 0.000 0.282 143 S C -1.602 173.022 174.600 0.040 0.000 1.336 143 S CA -0.547 57.673 58.200 0.032 0.000 1.037 143 S CB 0.679 63.898 63.200 0.031 0.000 0.853 143 S HN 0.017 nan 8.310 nan 0.000 0.523 144 P HA -0.081 nan 4.420 nan 0.000 0.221 144 P C 1.104 178.418 177.300 0.023 0.000 1.150 144 P CA 0.874 63.987 63.100 0.022 0.000 0.800 144 P CB 0.102 31.812 31.700 0.016 0.000 0.787 145 K N -0.409 120.009 120.400 0.030 0.000 2.002 145 K HA -0.031 4.287 4.320 -0.002 0.000 0.209 145 K C 2.108 178.730 176.600 0.037 0.000 1.048 145 K CA 1.256 57.561 56.287 0.031 0.000 0.930 145 K CB -0.668 31.854 32.500 0.037 0.000 0.714 145 K HN 0.161 nan 8.250 nan 0.000 0.438 146 M N 0.867 120.508 119.600 0.068 0.000 2.229 146 M HA -0.085 4.394 4.480 -0.002 0.000 0.264 146 M C 1.914 178.235 176.300 0.035 0.000 1.063 146 M CA 1.240 56.604 55.300 0.107 0.000 1.114 146 M CB -0.710 32.051 32.600 0.270 0.000 1.387 146 M HN -0.087 nan 8.290 nan 0.000 0.420 147 K N 1.175 121.596 120.400 0.035 0.000 2.032 147 K HA -0.193 4.126 4.320 -0.002 0.000 0.209 147 K C 1.841 178.419 176.600 -0.036 0.000 1.048 147 K CA 1.798 58.083 56.287 -0.002 0.000 0.927 147 K CB -0.262 32.245 32.500 0.011 0.000 0.712 147 K HN 0.603 nan 8.250 nan 0.000 0.441 148 E N -0.208 119.979 120.200 -0.021 0.000 2.208 148 E HA -0.115 4.234 4.350 -0.002 0.000 0.193 148 E C 1.865 178.438 176.600 -0.045 0.000 0.988 148 E CA 0.911 57.294 56.400 -0.028 0.000 0.828 148 E CB -0.230 29.463 29.700 -0.013 0.000 0.763 148 E HN 0.265 nan 8.360 nan 0.000 0.478 149 I N 0.363 120.902 120.570 -0.051 0.000 2.315 149 I HA -0.197 3.972 4.170 -0.002 0.000 0.248 149 I C 2.221 178.261 176.117 -0.129 0.000 1.117 149 I CA 0.432 61.690 61.300 -0.069 0.000 1.404 149 I CB -0.065 37.904 38.000 -0.050 0.000 1.071 149 I HN 0.189 nan 8.210 nan 0.000 0.419 150 L N 0.787 121.894 121.223 -0.193 0.000 2.042 150 L HA -0.250 4.088 4.340 -0.002 0.000 0.210 150 L C 2.395 179.170 176.870 -0.158 0.000 1.076 150 L CA 1.894 56.575 54.840 -0.265 0.000 0.749 150 L CB -0.537 41.332 42.059 -0.317 0.000 0.893 150 L HN 0.193 nan 8.230 nan 0.000 0.432 151 E N -0.989 119.147 120.200 -0.107 0.000 2.072 151 E HA -0.237 4.111 4.350 -0.002 0.000 0.191 151 E C 2.156 178.719 176.600 -0.061 0.000 0.985 151 E CA 1.108 57.465 56.400 -0.073 0.000 0.801 151 E CB 0.059 29.728 29.700 -0.050 0.000 0.750 151 E HN 0.454 nan 8.360 nan 0.000 0.452 152 K N 0.386 120.751 120.400 -0.058 0.000 2.057 152 K HA -0.130 4.188 4.320 -0.002 0.000 0.207 152 K C 2.172 178.743 176.600 -0.047 0.000 1.049 152 K CA 1.100 57.362 56.287 -0.043 0.000 0.931 152 K CB -0.148 32.332 32.500 -0.033 0.000 0.714 152 K HN 0.140 nan 8.250 nan 0.000 0.440 153 I N 1.574 122.102 120.570 -0.070 0.000 2.118 153 I HA -0.372 3.796 4.170 -0.002 0.000 0.241 153 I C 2.213 178.294 176.117 -0.060 0.000 1.070 153 I CA 1.569 62.826 61.300 -0.072 0.000 1.327 153 I CB -0.361 37.569 38.000 -0.118 0.000 1.034 153 I HN 0.169 nan 8.210 nan 0.000 0.405 154 K N 1.064 121.422 120.400 -0.070 0.000 2.044 154 K HA -0.232 4.086 4.320 -0.002 0.000 0.210 154 K C 2.007 178.584 176.600 -0.038 0.000 1.049 154 K CA 1.770 58.023 56.287 -0.057 0.000 0.927 154 K CB -0.192 32.273 32.500 -0.059 0.000 0.713 154 K HN 0.342 nan 8.250 nan 0.000 0.443 155 K N 0.222 120.603 120.400 -0.033 0.000 2.362 155 K HA -0.035 4.284 4.320 -0.002 0.000 0.200 155 K C 1.919 178.511 176.600 -0.014 0.000 1.046 155 K CA 0.791 57.065 56.287 -0.021 0.000 0.952 155 K CB 0.070 32.559 32.500 -0.019 0.000 0.753 155 K HN 0.160 nan 8.250 nan 0.000 0.466 156 I N 0.766 121.327 120.570 -0.015 0.000 2.429 156 I HA -0.208 3.960 4.170 -0.002 0.000 0.247 156 I C 2.174 178.293 176.117 0.004 0.000 1.099 156 I CA 0.705 62.004 61.300 -0.002 0.000 1.422 156 I CB -0.113 37.886 38.000 -0.001 0.000 1.112 156 I HN 0.144 nan 8.210 nan 0.000 0.430 157 S N 0.186 115.883 115.700 -0.005 0.000 2.484 157 S HA -0.226 4.243 4.470 -0.002 0.000 0.250 157 S C 1.711 176.312 174.600 0.001 0.000 0.995 157 S CA 1.208 59.408 58.200 -0.001 0.000 0.967 157 S CB -1.279 61.906 63.200 -0.025 0.000 0.752 157 S HN 0.513 nan 8.310 nan 0.000 0.517 158 C N 1.554 120.854 119.300 -0.001 0.000 2.626 158 C HA 0.717 5.176 4.460 -0.002 0.000 0.266 158 C C 1.584 176.582 174.990 0.012 0.000 1.317 158 C CA -0.741 58.278 59.018 0.001 0.000 1.716 158 C CB -2.003 25.735 27.740 -0.004 0.000 1.819 158 C HN 0.770 nan 8.230 nan 0.000 0.578 159 A N 0.767 123.599 122.820 0.020 0.000 2.269 159 A HA 0.634 4.952 4.320 -0.002 0.000 0.327 159 A C 0.696 178.305 177.584 0.042 0.000 1.112 159 A CA -0.119 51.935 52.037 0.028 0.000 0.865 159 A CB 0.671 19.688 19.000 0.027 0.000 1.227 159 A HN 0.321 nan 8.150 nan 0.000 0.498 160 E N -0.392 119.836 120.200 0.047 0.000 2.539 160 E HA 0.083 4.432 4.350 -0.002 0.000 0.215 160 E C 0.486 177.128 176.600 0.070 0.000 0.965 160 E CA 0.230 56.667 56.400 0.062 0.000 1.019 160 E CB -0.005 29.729 29.700 0.057 0.000 1.059 160 E HN 0.774 nan 8.360 nan 0.000 0.496 161 C N 2.075 121.411 119.300 0.061 0.000 2.649 161 C HA 0.465 4.924 4.460 -0.002 0.000 0.377 161 C C -1.764 173.272 174.990 0.077 0.000 1.321 161 C CA -1.672 57.385 59.018 0.065 0.000 2.368 161 C CB 0.584 28.354 27.740 0.050 0.000 2.597 161 C HN 0.029 nan 8.230 nan 0.000 0.678 162 P HA 0.328 nan 4.420 nan 0.000 0.272 162 P C -0.874 176.477 177.300 0.085 0.000 1.240 162 P CA 0.090 63.249 63.100 0.097 0.000 0.791 162 P CB 0.518 32.281 31.700 0.105 0.000 0.978 163 V N 2.300 122.273 119.914 0.099 0.000 2.577 163 V HA 0.262 4.381 4.120 -0.002 0.000 0.303 163 V C 0.098 176.253 176.094 0.103 0.000 1.042 163 V CA -0.703 61.651 62.300 0.090 0.000 0.872 163 V CB 2.017 33.896 31.823 0.093 0.000 0.998 163 V HN 0.458 nan 8.190 nan 0.000 0.423 164 L N 6.176 127.447 121.223 0.080 0.000 2.262 164 L HA 0.584 4.923 4.340 -0.002 0.000 0.288 164 L C -0.778 176.143 176.870 0.085 0.000 1.035 164 L CA -0.349 54.541 54.840 0.083 0.000 0.820 164 L CB 0.997 43.093 42.059 0.061 0.000 1.204 164 L HN 0.595 nan 8.230 nan 0.000 0.424 165 I N 4.453 125.092 120.570 0.115 0.000 2.315 165 I HA 0.242 4.411 4.170 -0.002 0.000 0.291 165 I C 0.557 176.730 176.117 0.094 0.000 1.006 165 I CA -0.147 61.219 61.300 0.109 0.000 1.265 165 I CB 1.708 39.798 38.000 0.151 0.000 1.387 165 I HN 0.549 nan 8.210 nan 0.000 0.475 166 T N 2.083 116.677 114.554 0.068 0.000 2.942 166 T HA 0.960 5.309 4.350 -0.002 0.000 0.289 166 T C -0.161 174.570 174.700 0.050 0.000 1.044 166 T CA -0.810 61.322 62.100 0.053 0.000 1.023 166 T CB 2.251 71.144 68.868 0.041 0.000 1.123 166 T HN 1.001 nan 8.240 nan 0.000 0.512 167 G N 0.422 109.247 108.800 0.043 0.000 2.345 167 G HA2 0.307 4.266 3.960 -0.002 0.000 0.310 167 G HA3 0.307 4.266 3.960 -0.002 0.000 0.310 167 G C -1.150 173.777 174.900 0.045 0.000 1.476 167 G CA -1.029 44.098 45.100 0.045 0.000 0.978 167 G HN 0.884 nan 8.290 nan 0.000 0.656 168 E N -0.063 120.166 120.200 0.049 0.000 2.447 168 E HA 0.348 4.697 4.350 -0.002 0.000 0.259 168 E C 1.153 177.789 176.600 0.061 0.000 1.196 168 E CA 0.482 56.913 56.400 0.053 0.000 0.995 168 E CB 0.513 30.255 29.700 0.071 0.000 0.974 168 E HN 0.760 nan 8.360 nan 0.000 0.465 169 S N 0.020 115.756 115.700 0.061 0.000 2.576 169 S HA 0.323 4.792 4.470 -0.002 0.000 0.276 169 S C 1.035 175.682 174.600 0.079 0.000 1.339 169 S CA -0.035 58.205 58.200 0.065 0.000 1.039 169 S CB 0.890 64.124 63.200 0.057 0.000 0.902 169 S HN 0.875 nan 8.310 nan 0.000 0.516 170 G N 1.629 110.473 108.800 0.075 0.000 2.155 170 G HA2 -0.242 3.717 3.960 -0.002 0.000 0.257 170 G HA3 -0.242 3.717 3.960 -0.002 0.000 0.257 170 G C 0.545 175.487 174.900 0.068 0.000 0.983 170 G CA 0.236 45.380 45.100 0.075 0.000 0.676 170 G HN 1.060 nan 8.290 nan 0.000 0.528 171 V N -0.271 119.682 119.914 0.065 0.000 2.951 171 V HA 0.437 4.555 4.120 -0.002 0.000 0.255 171 V C 2.136 178.251 176.094 0.035 0.000 1.088 171 V CA 2.463 64.796 62.300 0.056 0.000 1.109 171 V CB 0.059 31.919 31.823 0.062 0.000 0.724 171 V HN 2.044 nan 8.190 nan 0.000 0.471 172 G N -0.201 108.614 108.800 0.026 0.000 2.155 172 G HA2 -0.181 3.778 3.960 -0.002 0.000 0.135 172 G HA3 -0.181 3.778 3.960 -0.002 0.000 0.135 172 G C 0.629 175.514 174.900 -0.025 0.000 1.023 172 G CA 0.307 45.398 45.100 -0.015 0.000 0.688 172 G HN 0.405 nan 8.290 nan 0.000 0.499 173 K N -0.171 120.239 120.400 0.017 0.000 2.097 173 K HA -0.051 4.268 4.320 -0.002 0.000 0.206 173 K C 1.983 178.520 176.600 -0.105 0.000 1.049 173 K CA 1.426 57.729 56.287 0.027 0.000 0.933 173 K CB 0.029 32.608 32.500 0.131 0.000 0.717 173 K HN 0.510 nan 8.250 nan 0.000 0.442 174 E N 0.777 120.897 120.200 -0.134 0.000 2.107 174 E HA -0.130 4.219 4.350 -0.002 0.000 0.191 174 E C 1.916 178.293 176.600 -0.372 0.000 0.982 174 E CA 0.575 56.720 56.400 -0.426 0.000 0.809 174 E CB 0.251 29.875 29.700 -0.126 0.000 0.756 174 E HN 0.004 nan 8.360 nan 0.000 0.459 175 V N 0.438 120.185 119.914 -0.278 0.000 2.343 175 V HA -0.238 3.881 4.120 -0.002 0.000 0.247 175 V C 2.316 178.213 176.094 -0.329 0.000 1.051 175 V CA 1.331 63.378 62.300 -0.422 0.000 1.036 175 V CB -0.154 31.337 31.823 -0.553 0.000 0.654 175 V HN 0.213 nan 8.190 nan 0.000 0.451 176 V N 0.080 119.867 119.914 -0.211 0.000 2.427 176 V HA -0.215 3.904 4.120 -0.002 0.000 0.248 176 V C 2.647 178.635 176.094 -0.176 0.000 1.051 176 V CA 1.811 64.019 62.300 -0.154 0.000 1.048 176 V CB -0.934 30.842 31.823 -0.079 0.000 0.666 176 V HN 0.565 nan 8.190 nan 0.000 0.456 177 A N -0.004 122.661 122.820 -0.258 0.000 1.902 177 A HA -0.224 4.095 4.320 -0.002 0.000 0.217 177 A C 2.374 179.836 177.584 -0.203 0.000 1.181 177 A CA 1.742 53.658 52.037 -0.203 0.000 0.623 177 A CB -0.469 18.200 19.000 -0.550 0.000 0.818 177 A HN 0.502 nan 8.150 nan 0.000 0.443 178 R N -0.552 119.693 120.500 -0.426 0.000 2.081 178 R HA -0.054 4.285 4.340 -0.002 0.000 0.235 178 R C 2.064 178.193 176.300 -0.285 0.000 1.131 178 R CA 1.481 57.200 56.100 -0.635 0.000 0.960 178 R CB -0.551 29.440 30.300 -0.515 0.000 0.856 178 R HN 0.516 nan 8.270 nan 0.000 0.436 179 L N 0.447 121.559 121.223 -0.184 0.000 2.046 179 L HA -0.171 4.168 4.340 -0.002 0.000 0.208 179 L C 2.419 179.232 176.870 -0.094 0.000 1.077 179 L CA 1.179 55.950 54.840 -0.115 0.000 0.747 179 L CB -0.439 41.534 42.059 -0.143 0.000 0.896 179 L HN 0.188 nan 8.230 nan 0.000 0.432 180 I N -0.911 119.614 120.570 -0.075 0.000 2.208 180 I HA -0.369 3.800 4.170 -0.002 0.000 0.245 180 I C 2.696 178.825 176.117 0.020 0.000 1.097 180 I CA 1.402 62.690 61.300 -0.020 0.000 1.363 180 I CB -0.557 37.456 38.000 0.023 0.000 1.051 180 I HN 0.397 nan 8.210 nan 0.000 0.413 181 H N 2.034 121.069 119.070 -0.058 0.000 2.326 181 H HA -0.131 4.424 4.556 -0.002 0.000 0.301 181 H C 2.077 177.382 175.328 -0.039 0.000 1.081 181 H CA 1.491 57.530 56.048 -0.014 0.000 1.334 181 H CB 0.197 29.951 29.762 -0.012 0.000 1.385 181 H HN 0.253 nan 8.280 nan 0.000 0.504 182 K N 0.396 120.716 120.400 -0.133 0.000 2.152 182 K HA -0.105 4.214 4.320 -0.002 0.000 0.206 182 K C 2.169 178.686 176.600 -0.139 0.000 1.048 182 K CA 1.007 57.206 56.287 -0.147 0.000 0.933 182 K CB 0.061 32.520 32.500 -0.068 0.000 0.721 182 K HN 0.344 nan 8.250 nan 0.000 0.447 183 L N 1.185 122.341 121.223 -0.112 0.000 2.567 183 L HA 0.011 4.350 4.340 -0.002 0.000 0.225 183 L C 1.287 178.105 176.870 -0.085 0.000 1.119 183 L CA -0.306 54.482 54.840 -0.088 0.000 0.871 183 L CB -0.116 41.898 42.059 -0.074 0.000 1.036 183 L HN 0.090 nan 8.230 nan 0.000 0.459 184 S N -1.248 114.384 115.700 -0.113 0.000 2.652 184 S HA 0.077 4.545 4.470 -0.002 0.000 0.267 184 S C 0.829 175.376 174.600 -0.088 0.000 1.201 184 S CA -0.509 57.642 58.200 -0.082 0.000 0.996 184 S CB 0.659 63.825 63.200 -0.057 0.000 1.054 184 S HN 0.202 nan 8.310 nan 0.000 0.561 185 D N -0.054 120.319 120.400 -0.046 0.000 2.347 185 D HA -0.023 4.616 4.640 -0.002 0.000 0.215 185 D C 0.970 177.251 176.300 -0.031 0.000 0.976 185 D CA 0.564 54.546 54.000 -0.030 0.000 0.884 185 D CB -0.207 40.592 40.800 -0.002 0.000 0.915 185 D HN 0.523 nan 8.370 nan 0.000 0.526 186 R N 0.824 121.293 120.500 -0.051 0.000 2.552 186 R HA 0.142 4.480 4.340 -0.002 0.000 0.314 186 R C 1.818 178.012 176.300 -0.176 0.000 1.041 186 R CA 0.006 56.097 56.100 -0.015 0.000 1.076 186 R CB 0.302 30.669 30.300 0.112 0.000 1.290 186 R HN 0.068 nan 8.270 nan 0.000 0.563 187 S N 1.083 116.602 115.700 -0.303 0.000 2.400 187 S HA -0.199 4.269 4.470 -0.002 0.000 0.232 187 S C 1.591 176.116 174.600 -0.125 0.000 1.025 187 S CA 0.979 58.918 58.200 -0.434 0.000 0.993 187 S CB -0.022 63.033 63.200 -0.241 0.000 0.808 187 S HN 0.307 nan 8.310 nan 0.000 0.478 188 K N 0.515 120.903 120.400 -0.021 0.000 2.365 188 K HA 0.220 4.539 4.320 -0.002 0.000 0.197 188 K C 0.570 177.241 176.600 0.119 0.000 1.042 188 K CA 0.305 56.623 56.287 0.053 0.000 0.987 188 K CB 0.052 32.572 32.500 0.033 0.000 0.779 188 K HN 0.342 nan 8.250 nan 0.000 0.484 189 E N 1.316 121.613 120.200 0.162 0.000 2.369 189 E HA 0.103 4.451 4.350 -0.002 0.000 0.255 189 E C -2.459 174.312 176.600 0.285 0.000 1.172 189 E CA -2.232 54.291 56.400 0.204 0.000 0.932 189 E CB 0.309 30.133 29.700 0.207 0.000 1.040 189 E HN -0.083 nan 8.360 nan 0.000 0.454 190 P HA 0.067 nan 4.420 nan 0.000 0.271 190 P C -1.018 176.294 177.300 0.019 0.000 1.218 190 P CA 0.019 63.197 63.100 0.129 0.000 0.780 190 P CB 0.319 32.071 31.700 0.087 0.000 0.901 191 F N 3.236 123.039 119.950 -0.245 0.000 2.449 191 F HA 0.434 4.959 4.527 -0.002 0.000 0.342 191 F C -1.306 174.380 175.800 -0.191 0.000 1.127 191 F CA -0.836 56.893 58.000 -0.451 0.000 0.975 191 F CB 1.270 39.885 39.000 -0.643 0.000 1.146 191 F HN -0.008 nan 8.300 nan 0.000 0.444 192 V N 6.037 125.495 119.914 -0.760 0.000 2.409 192 V HA 0.761 4.879 4.120 -0.002 0.000 0.291 192 V C -0.149 175.484 176.094 -0.767 0.000 1.020 192 V CA -0.713 61.230 62.300 -0.595 0.000 0.848 192 V CB 1.075 32.666 31.823 -0.387 0.000 0.990 192 V HN 0.988 nan 8.190 nan 0.000 0.430 193 A N 6.626 129.123 122.820 -0.539 0.000 2.288 193 A HA 0.926 5.245 4.320 -0.002 0.000 0.320 193 A C -0.844 176.591 177.584 -0.248 0.000 1.217 193 A CA -0.444 51.443 52.037 -0.249 0.000 0.840 193 A CB 0.652 19.706 19.000 0.091 0.000 1.179 193 A HN 0.813 nan 8.150 nan 0.000 0.504 194 L N 2.694 123.765 121.223 -0.254 0.000 2.410 194 L HA 0.427 4.765 4.340 -0.002 0.000 0.270 194 L C -0.298 176.464 176.870 -0.181 0.000 0.983 194 L CA -0.837 53.866 54.840 -0.228 0.000 0.822 194 L CB 2.105 44.018 42.059 -0.243 0.000 1.285 194 L HN 0.755 nan 8.230 nan 0.000 0.409 195 N N 2.108 120.744 118.700 -0.106 0.000 2.462 195 N HA 0.154 4.892 4.740 -0.002 0.000 0.242 195 N C 0.605 176.011 175.510 -0.173 0.000 1.010 195 N CA -0.236 52.736 53.050 -0.129 0.000 0.939 195 N CB 2.044 40.499 38.487 -0.053 0.000 1.127 195 N HN 0.422 nan 8.380 nan 0.000 0.509 196 V N 3.520 123.241 119.914 -0.322 0.000 2.594 196 V HA -0.194 3.925 4.120 -0.002 0.000 0.253 196 V C 2.234 178.097 176.094 -0.385 0.000 1.069 196 V CA 2.120 64.062 62.300 -0.595 0.000 1.082 196 V CB -0.837 30.568 31.823 -0.698 0.000 0.680 196 V HN 0.754 nan 8.190 nan 0.000 0.469 197 A N 0.821 123.511 122.820 -0.217 0.000 1.903 197 A HA -0.102 4.217 4.320 -0.002 0.000 0.213 197 A C 2.461 179.995 177.584 -0.083 0.000 1.185 197 A CA 1.463 53.419 52.037 -0.135 0.000 0.628 197 A CB -0.628 18.316 19.000 -0.093 0.000 0.830 197 A HN 0.647 nan 8.150 nan 0.000 0.446 198 S N -0.497 115.166 115.700 -0.061 0.000 2.500 198 S HA 0.105 4.574 4.470 -0.002 0.000 0.239 198 S C 0.567 175.169 174.600 0.003 0.000 0.989 198 S CA 0.379 58.567 58.200 -0.020 0.000 0.951 198 S CB -0.595 62.602 63.200 -0.005 0.000 0.759 198 S HN 0.396 nan 8.310 nan 0.000 0.523 199 I N 3.188 123.762 120.570 0.006 0.000 2.404 199 I HA 0.378 4.547 4.170 -0.002 0.000 0.293 199 I C -2.401 173.747 176.117 0.051 0.000 0.992 199 I CA -2.958 58.382 61.300 0.066 0.000 1.149 199 I CB 1.817 39.927 38.000 0.183 0.000 1.315 199 I HN -0.041 nan 8.210 nan 0.000 0.446 200 P HA 0.018 nan 4.420 nan 0.000 0.265 200 P C 0.432 177.773 177.300 0.068 0.000 1.193 200 P CA -0.134 62.985 63.100 0.032 0.000 0.765 200 P CB 0.998 32.707 31.700 0.015 0.000 0.823 201 R N 3.059 123.586 120.500 0.045 0.000 2.119 201 R HA -0.216 4.123 4.340 -0.002 0.000 0.246 201 R C 1.594 177.963 176.300 0.115 0.000 1.146 201 R CA 2.513 58.664 56.100 0.085 0.000 0.962 201 R CB -0.415 29.909 30.300 0.039 0.000 0.863 201 R HN 0.599 nan 8.270 nan 0.000 0.442 202 D N 0.378 120.796 120.400 0.030 0.000 2.097 202 D HA -0.187 4.452 4.640 -0.002 0.000 0.197 202 D C 1.952 178.208 176.300 -0.073 0.000 0.984 202 D CA 1.016 54.990 54.000 -0.043 0.000 0.826 202 D CB -0.376 40.355 40.800 -0.116 0.000 0.973 202 D HN 0.253 nan 8.370 nan 0.000 0.460 203 I N 0.353 120.899 120.570 -0.039 0.000 2.361 203 I HA -0.166 4.003 4.170 -0.002 0.000 0.251 203 I C 2.413 178.568 176.117 0.063 0.000 1.133 203 I CA 0.505 61.788 61.300 -0.029 0.000 1.413 203 I CB -1.234 36.774 38.000 0.013 0.000 1.073 203 I HN -0.064 nan 8.210 nan 0.000 0.424 204 F N 2.410 122.366 119.950 0.010 0.000 2.051 204 F HA -0.201 4.325 4.527 -0.002 0.000 0.296 204 F C 2.534 178.392 175.800 0.097 0.000 1.122 204 F CA 1.827 59.853 58.000 0.043 0.000 1.201 204 F CB -0.330 38.681 39.000 0.018 0.000 0.978 204 F HN 0.063 nan 8.300 nan 0.000 0.472 205 E N 0.203 120.474 120.200 0.118 0.000 2.130 205 E HA -0.253 4.095 4.350 -0.002 0.000 0.196 205 E C 2.269 178.961 176.600 0.154 0.000 0.998 205 E CA 1.067 57.564 56.400 0.161 0.000 0.806 205 E CB -0.443 29.430 29.700 0.288 0.000 0.738 205 E HN 0.534 nan 8.360 nan 0.000 0.459 206 A N 1.327 124.227 122.820 0.133 0.000 1.898 206 A HA -0.209 4.110 4.320 -0.002 0.000 0.216 206 A C 1.926 179.643 177.584 0.222 0.000 1.181 206 A CA 1.267 53.491 52.037 0.312 0.000 0.620 206 A CB -0.265 18.884 19.000 0.249 0.000 0.819 206 A HN 0.149 nan 8.150 nan 0.000 0.442 207 E N -0.746 119.469 120.200 0.025 0.000 2.047 207 E HA -0.157 4.192 4.350 -0.002 0.000 0.191 207 E C 1.980 178.511 176.600 -0.116 0.000 0.987 207 E CA 1.189 57.564 56.400 -0.040 0.000 0.799 207 E CB -0.243 29.480 29.700 0.038 0.000 0.752 207 E HN 0.488 nan 8.360 nan 0.000 0.449 208 L N -0.032 120.967 121.223 -0.373 0.000 2.005 208 L HA -0.104 4.235 4.340 -0.002 0.000 0.207 208 L C 1.735 178.335 176.870 -0.450 0.000 1.072 208 L CA 1.788 56.292 54.840 -0.559 0.000 0.744 208 L CB -0.296 41.075 42.059 -1.145 0.000 0.895 208 L HN 0.017 nan 8.230 nan 0.000 0.433 209 F N -0.158 119.779 119.950 -0.022 0.000 2.746 209 F HA 0.476 5.002 4.527 -0.002 0.000 0.297 209 F C 1.509 177.439 175.800 0.216 0.000 1.113 209 F CA 0.381 58.427 58.000 0.075 0.000 1.367 209 F CB -0.413 38.616 39.000 0.049 0.000 1.111 209 F HN 0.266 nan 8.300 nan 0.000 0.590 210 G N 0.461 109.425 108.800 0.273 0.000 2.796 210 G HA2 -0.116 3.843 3.960 -0.002 0.000 0.571 210 G HA3 -0.116 3.843 3.960 -0.002 0.000 0.571 210 G C -1.368 173.707 174.900 0.292 0.000 1.370 210 G CA -0.472 44.718 45.100 0.150 0.000 0.856 210 G HN 0.501 nan 8.290 nan 0.000 0.538 211 Y N -2.790 117.603 120.300 0.155 0.000 2.656 211 Y HA 0.828 5.377 4.550 -0.002 0.000 0.334 211 Y C -0.595 175.316 175.900 0.019 0.000 1.179 211 Y CA -1.241 56.924 58.100 0.108 0.000 1.050 211 Y CB 0.891 39.421 38.460 0.116 0.000 1.308 211 Y HN 0.729 nan 8.280 nan 0.000 0.456 212 E N 1.326 121.653 120.200 0.212 0.000 2.207 212 E HA 0.288 4.636 4.350 -0.002 0.000 0.270 212 E C -1.154 175.488 176.600 0.070 0.000 0.927 212 E CA -1.444 55.013 56.400 0.095 0.000 0.799 212 E CB 1.826 31.560 29.700 0.056 0.000 1.172 212 E HN 0.504 nan 8.360 nan 0.000 0.404 213 K N 0.498 120.917 120.400 0.031 0.000 2.548 213 K HA -0.159 4.160 4.320 -0.002 0.000 0.277 213 K C 0.764 177.314 176.600 -0.083 0.000 1.001 213 K CA 1.569 57.840 56.287 -0.027 0.000 1.102 213 K CB 0.001 32.490 32.500 -0.017 0.000 0.848 213 K HN 0.869 nan 8.250 nan 0.000 0.487 214 G N 2.134 110.836 108.800 -0.162 0.000 2.195 214 G HA2 -0.358 3.600 3.960 -0.002 0.000 0.246 214 G HA3 -0.358 3.600 3.960 -0.002 0.000 0.246 214 G C 0.902 175.686 174.900 -0.193 0.000 0.984 214 G CA 0.600 45.611 45.100 -0.149 0.000 0.633 214 G HN 0.764 nan 8.290 nan 0.000 0.525 215 A N -0.524 122.115 122.820 -0.303 0.000 1.986 215 A HA 0.427 4.746 4.320 -0.002 0.000 0.220 215 A C 0.934 178.423 177.584 -0.158 0.000 1.171 215 A CA 2.208 54.102 52.037 -0.239 0.000 0.640 215 A CB -0.453 18.401 19.000 -0.243 0.000 0.811 215 A HN 1.831 nan 8.150 nan 0.000 0.451 216 F N -5.519 114.373 119.950 -0.096 0.000 2.877 216 F HA 0.502 5.028 4.527 -0.002 0.000 0.319 216 F C -0.337 175.410 175.800 -0.088 0.000 1.174 216 F CA -1.125 56.819 58.000 -0.093 0.000 0.903 216 F CB 0.065 38.992 39.000 -0.122 0.000 1.357 216 F HN -0.318 nan 8.300 nan 0.000 0.472 217 T N 1.917 116.632 114.554 0.269 0.000 2.704 217 T HA 0.368 4.717 4.350 -0.002 0.000 0.271 217 T C 1.115 175.910 174.700 0.158 0.000 1.000 217 T CA 1.980 64.170 62.100 0.150 0.000 1.216 217 T CB -0.515 68.416 68.868 0.104 0.000 0.961 217 T HN 1.752 nan 8.240 nan 0.000 0.515 218 G N 3.193 112.023 108.800 0.051 0.000 2.253 218 G HA2 -0.218 3.741 3.960 -0.002 0.000 0.251 218 G HA3 -0.218 3.741 3.960 -0.002 0.000 0.251 218 G C 0.510 175.402 174.900 -0.013 0.000 0.998 218 G CA -0.054 45.068 45.100 0.036 0.000 0.621 218 G HN 1.330 nan 8.290 nan 0.000 0.524 219 A N 0.524 123.245 122.820 -0.165 0.000 2.701 219 A HA 0.481 4.800 4.320 -0.002 0.000 0.290 219 A C 1.578 179.094 177.584 -0.113 0.000 1.534 219 A CA 1.056 52.897 52.037 -0.325 0.000 1.137 219 A CB 0.072 18.409 19.000 -1.104 0.000 1.032 219 A HN 1.106 nan 8.150 nan 0.000 0.580 220 V N 2.434 122.348 119.914 0.001 0.000 3.129 220 V HA -0.016 4.102 4.120 -0.002 0.000 0.259 220 V C 1.341 177.453 176.094 0.029 0.000 1.116 220 V CA 1.858 64.166 62.300 0.012 0.000 1.127 220 V CB -0.498 31.340 31.823 0.025 0.000 0.742 220 V HN 1.021 nan 8.190 nan 0.000 0.474 221 S N -2.177 113.568 115.700 0.075 0.000 2.732 221 S HA 0.590 5.059 4.470 -0.002 0.000 0.293 221 S C -0.525 174.117 174.600 0.070 0.000 1.159 221 S CA -0.613 57.619 58.200 0.054 0.000 0.847 221 S CB 2.094 65.315 63.200 0.035 0.000 1.169 221 S HN 0.034 nan 8.310 nan 0.000 0.501 222 S N 0.419 116.107 115.700 -0.020 0.000 2.508 222 S HA 0.651 5.120 4.470 -0.002 0.000 0.284 222 S C -0.604 173.845 174.600 -0.252 0.000 1.192 222 S CA -0.682 57.457 58.200 -0.102 0.000 1.070 222 S CB 0.857 64.022 63.200 -0.058 0.000 1.004 222 S HN 0.666 nan 8.310 nan 0.000 0.493 223 K N 1.778 121.849 120.400 -0.549 0.000 2.422 223 K HA 0.335 4.654 4.320 -0.002 0.000 0.251 223 K C -0.777 175.602 176.600 -0.367 0.000 0.933 223 K CA -0.559 55.419 56.287 -0.516 0.000 0.798 223 K CB 1.407 33.439 32.500 -0.781 0.000 1.238 223 K HN 0.563 nan 8.250 nan 0.000 0.428 224 E N 0.564 120.635 120.200 -0.215 0.000 2.408 224 E HA 0.215 4.564 4.350 -0.002 0.000 0.259 224 E C 0.063 176.574 176.600 -0.149 0.000 1.110 224 E CA -0.024 56.303 56.400 -0.122 0.000 0.929 224 E CB 0.864 30.509 29.700 -0.092 0.000 0.971 224 E HN 0.664 nan 8.360 nan 0.000 0.438 225 G N 0.241 109.014 108.800 -0.045 0.000 2.667 225 G HA2 0.262 4.221 3.960 -0.002 0.000 0.310 225 G HA3 0.262 4.221 3.960 -0.002 0.000 0.310 225 G C -0.210 174.620 174.900 -0.117 0.000 1.259 225 G CA -0.693 44.349 45.100 -0.096 0.000 1.019 225 G HN 0.549 nan 8.290 nan 0.000 0.496 226 F N -1.014 118.865 119.950 -0.119 0.000 2.269 226 F HA 0.012 4.538 4.527 -0.002 0.000 0.301 226 F C 2.214 177.938 175.800 -0.126 0.000 1.082 226 F CA 1.073 58.977 58.000 -0.160 0.000 1.360 226 F CB -0.104 38.729 39.000 -0.279 0.000 1.041 226 F HN 0.416 nan 8.300 nan 0.000 0.512 227 F N 0.738 120.684 119.950 -0.008 0.000 2.102 227 F HA -0.226 4.300 4.527 -0.002 0.000 0.298 227 F C 2.318 178.181 175.800 0.104 0.000 1.105 227 F CA 1.457 59.440 58.000 -0.028 0.000 1.239 227 F CB -0.201 38.675 39.000 -0.207 0.000 0.991 227 F HN -0.050 nan 8.300 nan 0.000 0.474 228 E N 0.168 120.586 120.200 0.362 0.000 2.072 228 E HA -0.189 4.160 4.350 -0.002 0.000 0.191 228 E C 2.188 178.876 176.600 0.148 0.000 0.985 228 E CA 1.070 57.614 56.400 0.240 0.000 0.801 228 E CB -0.206 29.594 29.700 0.168 0.000 0.750 228 E HN 0.438 nan 8.360 nan 0.000 0.452 229 L N 0.336 121.623 121.223 0.108 0.000 2.201 229 L HA -0.097 4.242 4.340 -0.002 0.000 0.212 229 L C 2.245 179.177 176.870 0.103 0.000 1.105 229 L CA 0.755 55.642 54.840 0.078 0.000 0.775 229 L CB -0.266 41.819 42.059 0.043 0.000 0.913 229 L HN 0.120 nan 8.230 nan 0.000 0.440 230 A N -1.208 121.686 122.820 0.122 0.000 2.275 230 A HA -0.037 4.282 4.320 -0.002 0.000 0.212 230 A C 0.512 178.172 177.584 0.126 0.000 1.201 230 A CA -0.258 51.835 52.037 0.094 0.000 0.843 230 A CB -0.445 18.571 19.000 0.026 0.000 0.873 230 A HN 0.282 nan 8.150 nan 0.000 0.492 231 D N -0.322 120.168 120.400 0.149 0.000 2.648 231 D HA 0.250 4.888 4.640 -0.002 0.000 0.229 231 D C 1.489 177.860 176.300 0.120 0.000 1.119 231 D CA 2.059 56.145 54.000 0.145 0.000 0.850 231 D CB 0.093 40.965 40.800 0.120 0.000 1.169 231 D HN 0.579 nan 8.370 nan 0.000 0.489 232 G N 1.833 110.706 108.800 0.121 0.000 2.267 232 G HA2 -0.195 3.764 3.960 -0.002 0.000 0.257 232 G HA3 -0.195 3.764 3.960 -0.002 0.000 0.257 232 G C 0.726 175.708 174.900 0.137 0.000 0.998 232 G CA 0.651 45.818 45.100 0.112 0.000 0.620 232 G HN 0.935 nan 8.290 nan 0.000 0.529 233 G N -1.252 107.638 108.800 0.150 0.000 2.940 233 G HA2 0.651 4.610 3.960 -0.002 0.000 0.164 233 G HA3 0.651 4.610 3.960 -0.002 0.000 0.164 233 G C -0.433 174.572 174.900 0.176 0.000 1.326 233 G CA 0.627 45.842 45.100 0.190 0.000 1.020 233 G HN 0.726 nan 8.290 nan 0.000 0.586 234 T N 0.129 114.750 114.554 0.113 0.000 2.841 234 T HA 0.510 4.859 4.350 -0.002 0.000 0.283 234 T C -1.255 173.359 174.700 -0.143 0.000 1.000 234 T CA -0.190 61.954 62.100 0.074 0.000 0.977 234 T CB 1.810 70.823 68.868 0.240 0.000 0.979 234 T HN 0.422 nan 8.240 nan 0.000 0.446 235 L N 3.718 124.867 121.223 -0.123 0.000 2.325 235 L HA 0.742 5.081 4.340 -0.002 0.000 0.281 235 L C -1.505 175.253 176.870 -0.186 0.000 1.004 235 L CA -0.799 53.871 54.840 -0.282 0.000 0.823 235 L CB 0.871 42.710 42.059 -0.367 0.000 1.236 235 L HN 0.627 nan 8.230 nan 0.000 0.415 236 F N 6.423 126.099 119.950 -0.457 0.000 2.388 236 F HA 0.577 5.103 4.527 -0.002 0.000 0.358 236 F C -1.360 174.309 175.800 -0.217 0.000 1.122 236 F CA -0.865 56.974 58.000 -0.268 0.000 1.056 236 F CB 0.876 39.727 39.000 -0.248 0.000 1.155 236 F HN 0.337 nan 8.300 nan 0.000 0.461 237 L N 6.309 127.099 121.223 -0.722 0.000 2.283 237 L HA 0.286 4.625 4.340 -0.002 0.000 0.281 237 L C -0.451 175.888 176.870 -0.886 0.000 1.033 237 L CA -0.697 53.752 54.840 -0.652 0.000 0.848 237 L CB 0.759 42.639 42.059 -0.299 0.000 1.226 237 L HN 0.530 nan 8.230 nan 0.000 0.429 238 D N 3.739 123.551 120.400 -0.980 0.000 2.304 238 D HA 0.086 4.724 4.640 -0.002 0.000 0.247 238 D C 0.372 176.485 176.300 -0.311 0.000 1.089 238 D CA 0.247 53.871 54.000 -0.626 0.000 0.910 238 D CB 0.921 41.525 40.800 -0.327 0.000 1.199 238 D HN 0.404 nan 8.370 nan 0.000 0.426 239 E N 1.879 121.969 120.200 -0.184 0.000 2.416 239 E HA -0.232 4.117 4.350 -0.002 0.000 0.249 239 E C 1.055 177.564 176.600 -0.151 0.000 1.124 239 E CA 0.075 56.392 56.400 -0.139 0.000 0.732 239 E CB -1.752 27.865 29.700 -0.139 0.000 1.286 239 E HN 0.508 nan 8.360 nan 0.000 0.394 240 I N 0.053 120.544 120.570 -0.131 0.000 2.530 240 I HA -0.147 4.021 4.170 -0.002 0.000 0.257 240 I C 2.153 178.311 176.117 0.069 0.000 1.179 240 I CA 2.233 63.505 61.300 -0.047 0.000 1.440 240 I CB -0.193 37.806 38.000 -0.003 0.000 1.087 240 I HN 0.323 nan 8.210 nan 0.000 0.440 241 G N -0.339 108.447 108.800 -0.022 0.000 2.422 241 G HA2 -0.178 3.781 3.960 -0.002 0.000 0.218 241 G HA3 -0.178 3.781 3.960 -0.002 0.000 0.218 241 G C 1.389 176.330 174.900 0.068 0.000 1.140 241 G CA 0.335 45.445 45.100 0.015 0.000 0.775 241 G HN 0.408 nan 8.290 nan 0.000 0.545 242 E N 0.137 120.321 120.200 -0.027 0.000 2.516 242 E HA 0.098 4.446 4.350 -0.002 0.000 0.199 242 E C 0.931 177.482 176.600 -0.081 0.000 1.069 242 E CA -0.195 56.164 56.400 -0.068 0.000 0.876 242 E CB -0.042 29.575 29.700 -0.139 0.000 0.843 242 E HN 0.381 nan 8.360 nan 0.000 0.530 243 L N 2.235 123.438 121.223 -0.033 0.000 2.490 243 L HA -0.020 4.319 4.340 -0.002 0.000 0.274 243 L C 1.043 177.916 176.870 0.005 0.000 1.201 243 L CA -0.122 54.702 54.840 -0.027 0.000 0.869 243 L CB 0.445 42.529 42.059 0.042 0.000 1.123 243 L HN 0.031 nan 8.230 nan 0.000 0.484 244 S N 2.682 118.402 115.700 0.033 0.000 2.593 244 S HA 0.075 4.543 4.470 -0.002 0.000 0.269 244 S C 1.040 175.636 174.600 -0.006 0.000 1.334 244 S CA -0.758 57.457 58.200 0.026 0.000 1.015 244 S CB 1.060 64.296 63.200 0.060 0.000 0.912 244 S HN 0.492 nan 8.310 nan 0.000 0.541 245 L N 1.361 122.567 121.223 -0.028 0.000 2.127 245 L HA -0.052 4.287 4.340 -0.002 0.000 0.211 245 L C 2.759 179.597 176.870 -0.052 0.000 1.089 245 L CA 1.833 56.634 54.840 -0.065 0.000 0.757 245 L CB -1.274 40.757 42.059 -0.047 0.000 0.899 245 L HN 0.935 nan 8.230 nan 0.000 0.434 246 E N -0.801 119.388 120.200 -0.018 0.000 2.047 246 E HA -0.204 4.144 4.350 -0.002 0.000 0.191 246 E C 2.156 178.740 176.600 -0.028 0.000 0.987 246 E CA 1.149 57.536 56.400 -0.022 0.000 0.799 246 E CB 0.071 29.770 29.700 -0.002 0.000 0.752 246 E HN 0.476 nan 8.360 nan 0.000 0.449 247 A N 1.043 123.893 122.820 0.050 0.000 1.908 247 A HA -0.251 4.068 4.320 -0.002 0.000 0.218 247 A C 2.050 179.705 177.584 0.118 0.000 1.181 247 A CA 1.619 53.757 52.037 0.168 0.000 0.627 247 A CB -0.553 18.661 19.000 0.358 0.000 0.818 247 A HN 0.293 nan 8.150 nan 0.000 0.445 248 Q N -0.746 119.053 119.800 -0.002 0.000 2.135 248 Q HA -0.133 4.205 4.340 -0.002 0.000 0.204 248 Q C 2.410 178.368 176.000 -0.069 0.000 0.981 248 Q CA 1.448 57.187 55.803 -0.108 0.000 0.856 248 Q CB -0.388 28.147 28.738 -0.338 0.000 0.902 248 Q HN 0.711 nan 8.270 nan 0.000 0.425 249 A N 1.219 123.998 122.820 -0.068 0.000 1.898 249 A HA -0.194 4.124 4.320 -0.002 0.000 0.216 249 A C 1.887 179.446 177.584 -0.043 0.000 1.181 249 A CA 1.419 53.425 52.037 -0.052 0.000 0.620 249 A CB -0.227 18.742 19.000 -0.051 0.000 0.819 249 A HN 0.163 nan 8.150 nan 0.000 0.442 250 K N -0.478 119.860 120.400 -0.103 0.000 2.057 250 K HA 0.036 4.355 4.320 -0.002 0.000 0.206 250 K C 1.947 178.550 176.600 0.005 0.000 1.050 250 K CA 1.049 57.225 56.287 -0.184 0.000 0.935 250 K CB -0.295 31.756 32.500 -0.748 0.000 0.715 250 K HN 0.436 nan 8.250 nan 0.000 0.439 251 L N 1.359 122.683 121.223 0.167 0.000 2.017 251 L HA -0.198 4.141 4.340 -0.002 0.000 0.208 251 L C 2.322 179.271 176.870 0.132 0.000 1.073 251 L CA 1.139 56.135 54.840 0.259 0.000 0.745 251 L CB -0.283 41.945 42.059 0.281 0.000 0.894 251 L HN 0.332 nan 8.230 nan 0.000 0.432 252 L N -0.068 121.201 121.223 0.078 0.000 1.990 252 L HA -0.339 3.999 4.340 -0.002 0.000 0.213 252 L C 2.765 179.668 176.870 0.055 0.000 1.072 252 L CA 1.873 56.749 54.840 0.060 0.000 0.755 252 L CB -0.415 41.661 42.059 0.028 0.000 0.889 252 L HN 0.341 nan 8.230 nan 0.000 0.432 253 R N -0.910 119.614 120.500 0.040 0.000 2.096 253 R HA -0.149 4.190 4.340 -0.002 0.000 0.235 253 R C 2.121 178.442 176.300 0.035 0.000 1.127 253 R CA 1.628 57.750 56.100 0.037 0.000 0.968 253 R CB -0.134 30.189 30.300 0.038 0.000 0.861 253 R HN 0.306 nan 8.270 nan 0.000 0.440 254 V N 0.924 120.853 119.914 0.025 0.000 2.407 254 V HA -0.238 3.880 4.120 -0.002 0.000 0.248 254 V C 2.195 178.304 176.094 0.025 0.000 1.055 254 V CA 1.696 63.987 62.300 -0.016 0.000 1.049 254 V CB -0.309 31.385 31.823 -0.214 0.000 0.662 254 V HN 0.351 nan 8.190 nan 0.000 0.455 255 I N -0.180 120.428 120.570 0.062 0.000 2.394 255 I HA -0.199 3.970 4.170 -0.002 0.000 0.251 255 I C 2.420 178.574 176.117 0.062 0.000 1.136 255 I CA 1.457 62.806 61.300 0.080 0.000 1.425 255 I CB -0.263 37.798 38.000 0.100 0.000 1.079 255 I HN 0.402 nan 8.210 nan 0.000 0.425 256 E N 0.126 120.357 120.200 0.052 0.000 2.170 256 E HA -0.078 4.271 4.350 -0.002 0.000 0.191 256 E C 1.569 178.188 176.600 0.032 0.000 0.981 256 E CA 1.396 57.822 56.400 0.043 0.000 0.830 256 E CB 0.147 29.872 29.700 0.041 0.000 0.775 256 E HN 0.470 nan 8.360 nan 0.000 0.470 257 S N -2.002 113.713 115.700 0.025 0.000 2.820 257 S HA 0.311 4.779 4.470 -0.002 0.000 0.265 257 S C 1.288 175.891 174.600 0.005 0.000 1.043 257 S CA 0.005 58.213 58.200 0.012 0.000 1.245 257 S CB 0.977 64.179 63.200 0.003 0.000 1.187 257 S HN 0.290 nan 8.310 nan 0.000 0.673 258 G N 1.564 110.372 108.800 0.013 0.000 2.168 258 G HA2 -0.280 3.679 3.960 -0.002 0.000 0.257 258 G HA3 -0.280 3.679 3.960 -0.002 0.000 0.257 258 G C -0.184 174.714 174.900 -0.004 0.000 0.997 258 G CA 0.677 45.784 45.100 0.011 0.000 0.708 258 G HN 0.627 nan 8.290 nan 0.000 0.520 259 K N -0.765 119.626 120.400 -0.014 0.000 2.318 259 K HA 0.800 5.118 4.320 -0.002 0.000 0.249 259 K C -0.338 176.254 176.600 -0.014 0.000 0.942 259 K CA -0.764 55.464 56.287 -0.100 0.000 0.808 259 K CB 1.928 34.336 32.500 -0.154 0.000 1.189 259 K HN 0.551 nan 8.250 nan 0.000 0.428 260 F N -1.313 118.465 119.950 -0.286 0.000 2.817 260 F HA 0.463 4.989 4.527 -0.002 0.000 0.317 260 F C -1.942 173.640 175.800 -0.364 0.000 1.168 260 F CA -1.278 56.567 58.000 -0.258 0.000 0.911 260 F CB 0.741 39.651 39.000 -0.149 0.000 1.337 260 F HN 0.356 nan 8.300 nan 0.000 0.464 261 Y N 1.486 121.875 120.300 0.147 0.000 2.409 261 Y HA 0.649 5.197 4.550 -0.002 0.000 0.339 261 Y C 0.669 176.730 175.900 0.269 0.000 1.033 261 Y CA -0.959 57.168 58.100 0.045 0.000 1.094 261 Y CB 1.712 40.180 38.460 0.014 0.000 1.210 261 Y HN 0.459 nan 8.280 nan 0.000 0.456 262 R N 1.071 121.782 120.500 0.352 0.000 2.822 262 R HA 0.144 4.483 4.340 -0.002 0.000 0.277 262 R C -0.752 175.729 176.300 0.302 0.000 1.102 262 R CA -0.897 55.447 56.100 0.406 0.000 1.207 262 R CB 0.260 30.724 30.300 0.274 0.000 1.139 262 R HN 0.477 nan 8.270 nan 0.000 0.557 263 L N 1.546 122.959 121.223 0.317 0.000 2.562 263 L HA 0.095 4.434 4.340 -0.002 0.000 0.271 263 L C 0.836 177.820 176.870 0.191 0.000 1.167 263 L CA 1.502 56.495 54.840 0.255 0.000 0.917 263 L CB -0.053 42.225 42.059 0.365 0.000 1.187 263 L HN 0.878 nan 8.230 nan 0.000 0.482 264 G N 2.931 111.797 108.800 0.111 0.000 2.198 264 G HA2 -0.197 3.762 3.960 -0.002 0.000 0.260 264 G HA3 -0.197 3.762 3.960 -0.002 0.000 0.260 264 G C 0.443 175.368 174.900 0.043 0.000 1.025 264 G CA 0.194 45.325 45.100 0.051 0.000 0.769 264 G HN 1.208 nan 8.290 nan 0.000 0.507 265 G N -1.090 107.757 108.800 0.078 0.000 2.461 265 G HA2 0.722 4.681 3.960 -0.002 0.000 0.329 265 G HA3 0.722 4.681 3.960 -0.002 0.000 0.329 265 G C 0.653 175.560 174.900 0.012 0.000 1.170 265 G CA -0.112 45.042 45.100 0.091 0.000 0.935 265 G HN 0.972 nan 8.290 nan 0.000 0.492 266 R N -1.006 119.525 120.500 0.051 0.000 2.539 266 R HA 0.226 4.565 4.340 -0.002 0.000 0.342 266 R C -0.252 176.176 176.300 0.213 0.000 0.941 266 R CA -0.353 55.726 56.100 -0.035 0.000 1.146 266 R CB 0.432 30.687 30.300 -0.074 0.000 1.541 266 R HN 0.286 nan 8.270 nan 0.000 0.525 267 K N 2.629 123.153 120.400 0.206 0.000 2.257 267 K HA 0.154 4.473 4.320 -0.002 0.000 0.270 267 K C -0.787 175.832 176.600 0.032 0.000 1.098 267 K CA -0.305 56.049 56.287 0.112 0.000 0.943 267 K CB 1.761 34.279 32.500 0.029 0.000 1.316 267 K HN 0.144 nan 8.250 nan 0.000 0.447 268 E N 3.262 123.431 120.200 -0.052 0.000 2.442 268 E HA 0.002 4.351 4.350 -0.002 0.000 0.262 268 E C -0.676 175.671 176.600 -0.423 0.000 1.004 268 E CA 0.158 56.261 56.400 -0.494 0.000 0.928 268 E CB 0.526 29.903 29.700 -0.538 0.000 0.937 268 E HN 0.388 nan 8.360 nan 0.000 0.446 269 I N 3.183 123.366 120.570 -0.644 0.000 2.603 269 I HA 0.292 4.460 4.170 -0.002 0.000 0.300 269 I C -0.320 175.469 176.117 -0.547 0.000 1.017 269 I CA -0.508 60.422 61.300 -0.616 0.000 1.098 269 I CB 1.958 39.400 38.000 -0.931 0.000 1.279 269 I HN 0.541 nan 8.210 nan 0.000 0.437 270 E N 5.236 125.252 120.200 -0.307 0.000 2.246 270 E HA 0.639 4.987 4.350 -0.002 0.000 0.266 270 E C -1.605 174.956 176.600 -0.065 0.000 0.880 270 E CA -0.655 55.642 56.400 -0.171 0.000 0.762 270 E CB 2.023 31.650 29.700 -0.121 0.000 1.180 270 E HN 0.447 nan 8.360 nan 0.000 0.416 271 V N 1.242 121.163 119.914 0.010 0.000 3.141 271 V HA 0.625 4.743 4.120 -0.002 0.000 0.312 271 V C -0.873 175.268 176.094 0.078 0.000 1.157 271 V CA -1.045 61.302 62.300 0.079 0.000 1.041 271 V CB 2.004 33.936 31.823 0.182 0.000 1.071 271 V HN 0.801 nan 8.190 nan 0.000 0.441 272 N N 0.872 119.633 118.700 0.101 0.000 2.682 272 N HA 0.574 5.312 4.740 -0.002 0.000 0.252 272 N C -1.760 173.833 175.510 0.138 0.000 1.081 272 N CA -0.251 52.858 53.050 0.099 0.000 0.844 272 N CB 1.622 40.155 38.487 0.077 0.000 1.167 272 N HN 0.634 nan 8.380 nan 0.000 0.523 273 V N 3.027 123.045 119.914 0.173 0.000 2.483 273 V HA 0.416 4.535 4.120 -0.002 0.000 0.297 273 V C 0.264 176.478 176.094 0.199 0.000 1.027 273 V CA -0.901 61.528 62.300 0.216 0.000 0.855 273 V CB 1.579 33.616 31.823 0.357 0.000 0.995 273 V HN 0.576 nan 8.190 nan 0.000 0.424 274 R N 4.267 124.869 120.500 0.170 0.000 2.438 274 R HA 0.460 4.799 4.340 -0.002 0.000 0.287 274 R C -0.879 175.515 176.300 0.156 0.000 1.077 274 R CA -0.130 56.066 56.100 0.159 0.000 1.034 274 R CB 0.691 31.090 30.300 0.164 0.000 0.993 274 R HN 0.634 nan 8.270 nan 0.000 0.459 275 I N 6.474 127.135 120.570 0.153 0.000 2.354 275 I HA 0.311 4.480 4.170 -0.002 0.000 0.292 275 I C -0.211 175.991 176.117 0.141 0.000 0.989 275 I CA -0.729 60.653 61.300 0.138 0.000 1.188 275 I CB 1.480 39.578 38.000 0.163 0.000 1.342 275 I HN 0.330 nan 8.210 nan 0.000 0.457 276 L N 5.879 127.197 121.223 0.158 0.000 2.385 276 L HA 0.823 5.162 4.340 -0.002 0.000 0.273 276 L C -0.271 176.723 176.870 0.207 0.000 0.990 276 L CA -0.562 54.416 54.840 0.230 0.000 0.821 276 L CB 2.004 44.272 42.059 0.348 0.000 1.279 276 L HN 0.654 nan 8.230 nan 0.000 0.412 277 A N 2.178 125.097 122.820 0.166 0.000 2.454 277 A HA 0.998 5.317 4.320 -0.002 0.000 0.302 277 A C -1.044 176.607 177.584 0.112 0.000 1.079 277 A CA -0.429 51.625 52.037 0.028 0.000 0.731 277 A CB 2.014 21.030 19.000 0.028 0.000 1.299 277 A HN 0.798 nan 8.150 nan 0.000 0.413 278 A N -0.015 122.802 122.820 -0.005 0.000 2.454 278 A HA 0.957 5.276 4.320 -0.002 0.000 0.302 278 A C -0.426 177.157 177.584 -0.002 0.000 1.079 278 A CA -0.171 51.928 52.037 0.104 0.000 0.731 278 A CB 1.807 20.998 19.000 0.319 0.000 1.299 278 A HN 1.888 nan 8.150 nan 0.000 0.413 279 T N -0.501 114.064 114.554 0.018 0.000 3.047 279 T HA 0.349 4.698 4.350 -0.002 0.000 0.340 279 T C -0.152 174.544 174.700 -0.006 0.000 1.421 279 T CA 0.009 62.093 62.100 -0.025 0.000 1.090 279 T CB 0.718 69.540 68.868 -0.078 0.000 1.292 279 T HN 0.935 nan 8.240 nan 0.000 0.480 280 N N 2.279 120.970 118.700 -0.014 0.000 2.205 280 N HA 0.224 4.962 4.740 -0.002 0.000 0.201 280 N C 0.512 176.006 175.510 -0.027 0.000 1.128 280 N CA -0.713 52.335 53.050 -0.005 0.000 0.867 280 N CB 0.798 39.289 38.487 0.007 0.000 0.996 280 N HN 0.256 nan 8.380 nan 0.000 0.503 281 R N 0.346 120.814 120.500 -0.053 0.000 2.705 281 R HA 0.253 4.591 4.340 -0.002 0.000 0.246 281 R C -0.930 175.311 176.300 -0.098 0.000 1.142 281 R CA -0.758 55.298 56.100 -0.075 0.000 1.114 281 R CB 0.488 30.733 30.300 -0.092 0.000 1.256 281 R HN 0.006 nan 8.270 nan 0.000 0.536 282 N N 0.776 119.406 118.700 -0.116 0.000 2.485 282 N HA 0.116 4.855 4.740 -0.002 0.000 0.243 282 N C 0.743 176.106 175.510 -0.245 0.000 0.987 282 N CA -0.127 52.837 53.050 -0.143 0.000 0.940 282 N CB 0.581 39.003 38.487 -0.108 0.000 1.122 282 N HN 0.476 nan 8.380 nan 0.000 0.509 283 I N 2.697 123.053 120.570 -0.356 0.000 2.226 283 I HA -0.217 3.952 4.170 -0.002 0.000 0.245 283 I C 1.842 177.541 176.117 -0.696 0.000 1.100 283 I CA 1.185 62.113 61.300 -0.619 0.000 1.374 283 I CB -0.679 36.841 38.000 -0.800 0.000 1.057 283 I HN 0.631 nan 8.210 nan 0.000 0.413 284 K N 0.471 120.434 120.400 -0.729 0.000 2.089 284 K HA -0.230 4.089 4.320 -0.002 0.000 0.210 284 K C 2.140 178.566 176.600 -0.289 0.000 1.048 284 K CA 1.449 57.410 56.287 -0.543 0.000 0.926 284 K CB -0.075 32.267 32.500 -0.264 0.000 0.714 284 K HN 0.238 nan 8.250 nan 0.000 0.448 285 E N 0.650 120.719 120.200 -0.218 0.000 2.007 285 E HA -0.166 4.182 4.350 -0.002 0.000 0.194 285 E C 2.015 178.541 176.600 -0.123 0.000 0.999 285 E CA 1.161 57.481 56.400 -0.134 0.000 0.811 285 E CB -0.223 29.412 29.700 -0.108 0.000 0.762 285 E HN 0.096 nan 8.360 nan 0.000 0.450 286 L N 0.519 121.656 121.223 -0.145 0.000 2.197 286 L HA -0.207 4.131 4.340 -0.002 0.000 0.215 286 L C 2.450 179.299 176.870 -0.035 0.000 1.095 286 L CA 0.981 55.772 54.840 -0.082 0.000 0.764 286 L CB -0.813 41.189 42.059 -0.095 0.000 0.897 286 L HN -0.000 nan 8.230 nan 0.000 0.436 287 V N -0.778 119.078 119.914 -0.097 0.000 2.270 287 V HA -0.279 3.840 4.120 -0.002 0.000 0.245 287 V C 2.445 178.525 176.094 -0.024 0.000 1.043 287 V CA 1.638 63.913 62.300 -0.042 0.000 1.014 287 V CB -0.512 31.230 31.823 -0.136 0.000 0.645 287 V HN 0.451 nan 8.190 nan 0.000 0.447 288 K N 0.239 120.612 120.400 -0.044 0.000 2.063 288 K HA -0.198 4.121 4.320 -0.002 0.000 0.208 288 K C 1.796 178.389 176.600 -0.012 0.000 1.048 288 K CA 1.645 57.920 56.287 -0.020 0.000 0.928 288 K CB -0.291 32.194 32.500 -0.025 0.000 0.713 288 K HN 0.595 nan 8.250 nan 0.000 0.442 289 E N 0.091 120.281 120.200 -0.018 0.000 2.516 289 E HA -0.023 4.325 4.350 -0.002 0.000 0.199 289 E C 0.765 177.365 176.600 0.000 0.000 1.069 289 E CA 0.275 56.669 56.400 -0.010 0.000 0.876 289 E CB -0.103 29.588 29.700 -0.015 0.000 0.843 289 E HN 0.478 nan 8.360 nan 0.000 0.530 290 G N 2.001 110.805 108.800 0.006 0.000 2.225 290 G HA2 -0.324 3.635 3.960 -0.002 0.000 0.267 290 G HA3 -0.324 3.635 3.960 -0.002 0.000 0.267 290 G C 0.894 175.805 174.900 0.017 0.000 1.024 290 G CA 0.623 45.730 45.100 0.011 0.000 0.784 290 G HN 0.179 nan 8.290 nan 0.000 0.507 291 K N -1.538 118.883 120.400 0.035 0.000 2.334 291 K HA 0.267 4.586 4.320 -0.002 0.000 0.195 291 K C 0.310 176.973 176.600 0.106 0.000 1.045 291 K CA 0.209 56.527 56.287 0.052 0.000 1.004 291 K CB 0.564 33.093 32.500 0.048 0.000 0.837 291 K HN 0.426 nan 8.250 nan 0.000 0.510 292 F N 1.394 121.310 119.950 -0.057 0.000 2.556 292 F HA 0.317 4.843 4.527 -0.002 0.000 0.314 292 F C -0.365 175.407 175.800 -0.048 0.000 1.106 292 F CA -1.064 56.904 58.000 -0.054 0.000 0.911 292 F CB 1.277 40.225 39.000 -0.087 0.000 1.190 292 F HN -0.308 nan 8.300 nan 0.000 0.448 293 R N 3.738 124.071 120.500 -0.278 0.000 2.537 293 R HA 0.037 4.376 4.340 -0.002 0.000 0.280 293 R C 1.237 177.576 176.300 0.064 0.000 1.058 293 R CA 0.095 56.131 56.100 -0.107 0.000 1.057 293 R CB 0.664 30.858 30.300 -0.177 0.000 0.973 293 R HN 0.841 nan 8.270 nan 0.000 0.438 294 E N 2.348 122.579 120.200 0.052 0.000 2.047 294 E HA -0.234 4.114 4.350 -0.002 0.000 0.191 294 E C 0.721 177.315 176.600 -0.009 0.000 0.987 294 E CA 1.982 58.388 56.400 0.011 0.000 0.799 294 E CB 0.167 29.899 29.700 0.053 0.000 0.752 294 E HN 0.724 nan 8.360 nan 0.000 0.449 295 D N 0.910 121.369 120.400 0.097 0.000 2.144 295 D HA -0.224 4.414 4.640 -0.002 0.000 0.199 295 D C 2.201 178.584 176.300 0.139 0.000 0.984 295 D CA 0.769 54.866 54.000 0.162 0.000 0.834 295 D CB -0.564 40.310 40.800 0.123 0.000 0.955 295 D HN 0.250 nan 8.370 nan 0.000 0.465 296 L N -0.984 120.303 121.223 0.106 0.000 2.056 296 L HA -0.163 4.176 4.340 -0.002 0.000 0.207 296 L C 2.370 179.405 176.870 0.276 0.000 1.078 296 L CA 1.150 56.077 54.840 0.144 0.000 0.749 296 L CB -0.346 41.721 42.059 0.013 0.000 0.901 296 L HN 0.047 nan 8.230 nan 0.000 0.433 297 Y N 0.061 120.484 120.300 0.204 0.000 2.114 297 Y HA -0.355 4.194 4.550 -0.002 0.000 0.282 297 Y C 2.244 178.143 175.900 -0.001 0.000 1.165 297 Y CA 1.798 59.945 58.100 0.078 0.000 1.148 297 Y CB -0.931 37.437 38.460 -0.154 0.000 0.972 297 Y HN 0.200 nan 8.280 nan 0.000 0.504 298 Y N -0.508 119.748 120.300 -0.073 0.000 2.242 298 Y HA -0.184 4.365 4.550 -0.002 0.000 0.291 298 Y C 2.501 178.343 175.900 -0.097 0.000 1.137 298 Y CA 0.621 58.608 58.100 -0.189 0.000 1.181 298 Y CB -0.088 38.345 38.460 -0.046 0.000 0.989 298 Y HN -0.054 nan 8.280 nan 0.000 0.527 299 R N 0.301 120.885 120.500 0.140 0.000 2.092 299 R HA -0.083 4.256 4.340 -0.002 0.000 0.231 299 R C 2.127 178.475 176.300 0.080 0.000 1.119 299 R CA 0.940 57.103 56.100 0.105 0.000 0.970 299 R CB -0.965 29.402 30.300 0.113 0.000 0.864 299 R HN 0.417 nan 8.270 nan 0.000 0.440 300 L N -0.552 120.722 121.223 0.085 0.000 2.156 300 L HA 0.022 4.361 4.340 -0.002 0.000 0.208 300 L C 1.977 178.864 176.870 0.029 0.000 1.095 300 L CA 1.232 56.124 54.840 0.086 0.000 0.770 300 L CB -0.430 41.717 42.059 0.147 0.000 0.914 300 L HN 0.234 nan 8.230 nan 0.000 0.439 301 G N -1.112 107.652 108.800 -0.061 0.000 3.181 301 G HA2 0.118 4.077 3.960 -0.002 0.000 0.219 301 G HA3 0.118 4.077 3.960 -0.002 0.000 0.219 301 G C 1.384 176.258 174.900 -0.043 0.000 1.182 301 G CA -0.062 44.983 45.100 -0.092 0.000 0.791 301 G HN 0.100 nan 8.290 nan 0.000 0.537 302 V N 0.876 120.786 119.914 -0.006 0.000 2.278 302 V HA -0.130 3.989 4.120 -0.002 0.000 0.251 302 V C 1.327 177.425 176.094 0.006 0.000 1.062 302 V CA 1.304 63.608 62.300 0.005 0.000 1.038 302 V CB -0.403 31.433 31.823 0.023 0.000 0.646 302 V HN 0.336 nan 8.190 nan 0.000 0.447 303 I N 0.019 120.599 120.570 0.017 0.000 2.406 303 I HA 0.471 4.639 4.170 -0.002 0.000 0.290 303 I C -0.307 175.824 176.117 0.024 0.000 0.999 303 I CA -0.152 61.160 61.300 0.020 0.000 1.124 303 I CB 1.871 39.888 38.000 0.028 0.000 1.289 303 I HN 0.216 nan 8.210 nan 0.000 0.441 304 E N 7.147 127.360 120.200 0.021 0.000 2.246 304 E HA 0.591 4.940 4.350 -0.002 0.000 0.266 304 E C -1.532 175.086 176.600 0.029 0.000 0.880 304 E CA -0.574 55.843 56.400 0.029 0.000 0.762 304 E CB 2.223 31.938 29.700 0.025 0.000 1.180 304 E HN 0.491 nan 8.360 nan 0.000 0.416 305 I N 3.460 124.051 120.570 0.035 0.000 2.447 305 I HA 0.246 4.415 4.170 -0.002 0.000 0.287 305 I C -0.556 175.582 176.117 0.036 0.000 1.023 305 I CA -0.883 60.434 61.300 0.029 0.000 1.083 305 I CB 1.877 39.890 38.000 0.022 0.000 1.245 305 I HN 0.477 nan 8.210 nan 0.000 0.434 306 E N 6.986 127.205 120.200 0.032 0.000 2.174 306 E HA 0.453 4.801 4.350 -0.002 0.000 0.282 306 E C -1.334 175.287 176.600 0.035 0.000 0.992 306 E CA -0.359 56.063 56.400 0.036 0.000 0.803 306 E CB 1.060 30.781 29.700 0.034 0.000 1.090 306 E HN 0.363 nan 8.360 nan 0.000 0.396 307 I N 8.088 128.683 120.570 0.041 0.000 2.307 307 I HA 0.286 4.454 4.170 -0.002 0.000 0.289 307 I C -2.062 174.084 176.117 0.049 0.000 1.021 307 I CA -2.770 58.557 61.300 0.045 0.000 1.224 307 I CB 1.101 39.130 38.000 0.048 0.000 1.376 307 I HN 0.537 nan 8.210 nan 0.000 0.470 308 P HA 0.164 nan 4.420 nan 0.000 0.269 308 P C -2.667 174.668 177.300 0.058 0.000 1.215 308 P CA -1.115 62.015 63.100 0.051 0.000 0.780 308 P CB -0.129 31.598 31.700 0.046 0.000 0.898 309 P HA 0.134 nan 4.420 nan 0.000 0.274 309 P C 1.357 178.705 177.300 0.080 0.000 1.246 309 P CA -0.330 62.821 63.100 0.085 0.000 0.795 309 P CB 1.008 32.773 31.700 0.107 0.000 1.006 310 L N 1.208 122.486 121.223 0.090 0.000 2.042 310 L HA -0.202 4.136 4.340 -0.002 0.000 0.210 310 L C 2.757 179.686 176.870 0.098 0.000 1.076 310 L CA 1.851 56.738 54.840 0.077 0.000 0.749 310 L CB -0.532 41.572 42.059 0.074 0.000 0.893 310 L HN 0.493 nan 8.230 nan 0.000 0.432 311 R N 0.166 120.734 120.500 0.114 0.000 2.303 311 R HA -0.217 4.122 4.340 -0.002 0.000 0.225 311 R C 1.511 177.850 176.300 0.065 0.000 1.114 311 R CA 1.677 57.827 56.100 0.084 0.000 1.007 311 R CB -0.399 29.932 30.300 0.052 0.000 0.861 311 R HN 0.489 nan 8.270 nan 0.000 0.471 312 E N 0.968 121.206 120.200 0.064 0.000 2.526 312 E HA 0.085 4.434 4.350 -0.002 0.000 0.208 312 E C -0.112 176.514 176.600 0.043 0.000 0.997 312 E CA -0.272 56.158 56.400 0.050 0.000 0.961 312 E CB 0.563 30.293 29.700 0.050 0.000 1.030 312 E HN 0.280 nan 8.360 nan 0.000 0.483 313 R N 0.486 121.013 120.500 0.045 0.000 2.701 313 R HA 0.244 4.583 4.340 -0.002 0.000 0.281 313 R C 0.583 176.900 176.300 0.028 0.000 1.367 313 R CA -0.195 55.925 56.100 0.034 0.000 1.510 313 R CB 0.551 30.869 30.300 0.030 0.000 1.306 313 R HN -0.065 nan 8.270 nan 0.000 0.682 314 K N 0.712 121.133 120.400 0.035 0.000 2.281 314 K HA -0.185 4.133 4.320 -0.002 0.000 0.203 314 K C 0.734 177.344 176.600 0.017 0.000 1.046 314 K CA 1.332 57.641 56.287 0.037 0.000 0.938 314 K CB 0.255 32.781 32.500 0.043 0.000 0.737 314 K HN 0.250 nan 8.250 nan 0.000 0.458 315 E N 0.813 121.019 120.200 0.011 0.000 2.268 315 E HA -0.137 4.211 4.350 -0.002 0.000 0.195 315 E C 1.233 177.822 176.600 -0.019 0.000 0.995 315 E CA 0.916 57.316 56.400 0.001 0.000 0.836 315 E CB 0.050 29.754 29.700 0.006 0.000 0.763 315 E HN 0.234 nan 8.360 nan 0.000 0.491 316 D N -0.016 120.367 120.400 -0.029 0.000 2.249 316 D HA -0.016 4.623 4.640 -0.002 0.000 0.205 316 D C 1.848 178.090 176.300 -0.097 0.000 0.962 316 D CA 0.405 54.364 54.000 -0.070 0.000 0.860 316 D CB 0.071 40.823 40.800 -0.079 0.000 0.955 316 D HN 0.227 nan 8.370 nan 0.000 0.505 317 I N 1.146 121.671 120.570 -0.075 0.000 2.118 317 I HA -0.274 3.895 4.170 -0.002 0.000 0.241 317 I C 2.240 178.292 176.117 -0.109 0.000 1.070 317 I CA 0.869 62.105 61.300 -0.106 0.000 1.327 317 I CB -0.170 37.813 38.000 -0.029 0.000 1.034 317 I HN -0.009 nan 8.210 nan 0.000 0.405 318 I N 0.441 120.968 120.570 -0.071 0.000 2.252 318 I HA -0.118 4.051 4.170 -0.002 0.000 0.245 318 I C -0.093 175.994 176.117 -0.049 0.000 1.102 318 I CA 1.666 62.925 61.300 -0.069 0.000 1.385 318 I CB -2.744 35.236 38.000 -0.033 0.000 1.064 318 I HN 0.114 nan 8.210 nan 0.000 0.414 319 P HA -0.125 nan 4.420 nan 0.000 0.215 319 P C 2.327 179.542 177.300 -0.141 0.000 1.153 319 P CA 1.321 64.373 63.100 -0.079 0.000 0.853 319 P CB 0.053 31.697 31.700 -0.094 0.000 0.788 320 L N -1.039 120.060 121.223 -0.206 0.000 1.994 320 L HA -0.185 4.153 4.340 -0.002 0.000 0.208 320 L C 2.504 179.177 176.870 -0.328 0.000 1.071 320 L CA 1.713 56.328 54.840 -0.375 0.000 0.745 320 L CB -1.252 40.632 42.059 -0.292 0.000 0.892 320 L HN -0.056 nan 8.230 nan 0.000 0.431 321 A N 0.100 122.871 122.820 -0.083 0.000 1.908 321 A HA -0.243 4.076 4.320 -0.002 0.000 0.218 321 A C 2.060 179.846 177.584 0.337 0.000 1.181 321 A CA 2.084 54.204 52.037 0.138 0.000 0.627 321 A CB -0.632 18.302 19.000 -0.110 0.000 0.818 321 A HN 0.458 nan 8.150 nan 0.000 0.445 322 N N -1.056 117.784 118.700 0.234 0.000 2.142 322 N HA -0.167 4.572 4.740 -0.002 0.000 0.186 322 N C 1.668 177.244 175.510 0.110 0.000 1.023 322 N CA 1.718 54.919 53.050 0.253 0.000 0.852 322 N CB -0.644 37.941 38.487 0.165 0.000 0.998 322 N HN 0.787 nan 8.380 nan 0.000 0.424 323 H N 0.244 119.239 119.070 -0.125 0.000 2.352 323 H HA -0.021 4.533 4.556 -0.002 0.000 0.299 323 H C 1.856 177.095 175.328 -0.147 0.000 1.097 323 H CA 1.705 57.617 56.048 -0.226 0.000 1.311 323 H CB -0.552 28.945 29.762 -0.441 0.000 1.377 323 H HN 0.210 nan 8.280 nan 0.000 0.504 324 F N -0.549 119.334 119.950 -0.113 0.000 2.146 324 F HA -0.120 4.406 4.527 -0.002 0.000 0.298 324 F C 2.660 178.443 175.800 -0.028 0.000 1.096 324 F CA 0.550 58.450 58.000 -0.167 0.000 1.275 324 F CB -0.188 38.889 39.000 0.129 0.000 1.008 324 F HN 0.190 nan 8.300 nan 0.000 0.480 325 L N 0.678 122.064 121.223 0.271 0.000 2.012 325 L HA -0.267 4.071 4.340 -0.002 0.000 0.210 325 L C 2.498 179.387 176.870 0.031 0.000 1.073 325 L CA 1.706 56.630 54.840 0.139 0.000 0.748 325 L CB -0.381 41.638 42.059 -0.068 0.000 0.891 325 L HN 0.055 nan 8.230 nan 0.000 0.431 326 K N -0.101 120.279 120.400 -0.034 0.000 2.009 326 K HA -0.277 4.042 4.320 -0.002 0.000 0.210 326 K C 2.320 178.847 176.600 -0.121 0.000 1.049 326 K CA 1.905 58.147 56.287 -0.076 0.000 0.929 326 K CB -0.148 32.306 32.500 -0.078 0.000 0.714 326 K HN 0.219 nan 8.250 nan 0.000 0.440 327 K N -0.061 120.189 120.400 -0.251 0.000 2.009 327 K HA -0.172 4.147 4.320 -0.002 0.000 0.210 327 K C 1.959 178.402 176.600 -0.261 0.000 1.049 327 K CA 1.969 58.039 56.287 -0.362 0.000 0.929 327 K CB -0.235 31.881 32.500 -0.640 0.000 0.714 327 K HN 0.149 nan 8.250 nan 0.000 0.440 328 F N 0.344 120.310 119.950 0.027 0.000 2.407 328 F HA -0.107 4.419 4.527 -0.001 0.000 0.299 328 F C 2.832 178.721 175.800 0.148 0.000 1.097 328 F CA 0.604 58.675 58.000 0.120 0.000 1.422 328 F CB -0.103 39.003 39.000 0.177 0.000 1.067 328 F HN 0.149 nan 8.300 nan 0.000 0.539 329 S N 0.406 116.222 115.700 0.192 0.000 2.355 329 S HA -0.128 4.341 4.470 -0.002 0.000 0.222 329 S C 2.218 176.856 174.600 0.063 0.000 1.031 329 S CA 1.099 59.362 58.200 0.105 0.000 0.993 329 S CB -0.063 63.139 63.200 0.005 0.000 0.859 329 S HN 0.285 nan 8.310 nan 0.000 0.453 330 R N 0.856 121.357 120.500 0.003 0.000 2.066 330 R HA -0.042 4.296 4.340 -0.002 0.000 0.232 330 R C 2.544 178.813 176.300 -0.052 0.000 1.131 330 R CA 1.524 57.603 56.100 -0.034 0.000 0.955 330 R CB -0.379 29.881 30.300 -0.066 0.000 0.851 330 R HN 0.420 nan 8.270 nan 0.000 0.432 331 K N 0.455 120.800 120.400 -0.091 0.000 2.074 331 K HA -0.202 4.117 4.320 -0.002 0.000 0.209 331 K C 0.879 177.270 176.600 -0.348 0.000 1.048 331 K CA 1.705 57.840 56.287 -0.254 0.000 0.926 331 K CB -0.062 32.218 32.500 -0.366 0.000 0.713 331 K HN 0.242 nan 8.250 nan 0.000 0.444 332 Y N -0.537 119.786 120.300 0.038 0.000 2.524 332 Y HA 0.389 4.937 4.550 -0.002 0.000 0.266 332 Y C 0.420 176.317 175.900 -0.005 0.000 1.180 332 Y CA 0.039 58.150 58.100 0.018 0.000 1.244 332 Y CB 0.669 39.143 38.460 0.023 0.000 1.125 332 Y HN 0.197 nan 8.280 nan 0.000 0.524 333 A N 0.375 123.240 122.820 0.076 0.000 2.687 333 A HA -0.212 4.107 4.320 -0.002 0.000 0.299 333 A C 0.159 177.761 177.584 0.030 0.000 1.497 333 A CA 0.507 52.564 52.037 0.032 0.000 0.751 333 A CB -1.695 17.316 19.000 0.018 0.000 1.048 333 A HN 0.236 nan 8.150 nan 0.000 0.464 334 K N -0.071 120.350 120.400 0.037 0.000 2.106 334 K HA 0.384 4.703 4.320 -0.002 0.000 0.246 334 K C 1.233 177.801 176.600 -0.053 0.000 0.987 334 K CA 0.073 56.356 56.287 -0.007 0.000 0.904 334 K CB 0.745 33.245 32.500 -0.000 0.000 1.071 334 K HN 0.713 nan 8.250 nan 0.000 0.453 335 E N -0.447 119.698 120.200 -0.091 0.000 2.463 335 E HA 0.061 4.409 4.350 -0.002 0.000 0.193 335 E C -0.062 176.418 176.600 -0.200 0.000 1.041 335 E CA -0.183 56.141 56.400 -0.128 0.000 0.879 335 E CB 0.117 29.742 29.700 -0.125 0.000 0.997 335 E HN 0.119 nan 8.360 nan 0.000 0.478 336 V N 2.433 122.231 119.914 -0.192 0.000 2.655 336 V HA -0.015 4.104 4.120 -0.002 0.000 0.300 336 V C 0.773 176.704 176.094 -0.273 0.000 1.044 336 V CA 0.310 62.450 62.300 -0.268 0.000 1.095 336 V CB 0.612 32.311 31.823 -0.206 0.000 0.952 336 V HN 0.409 nan 8.190 nan 0.000 0.485 337 E N 2.606 122.572 120.200 -0.391 0.000 2.676 337 E HA 0.499 4.848 4.350 -0.002 0.000 0.225 337 E C 0.612 177.118 176.600 -0.156 0.000 0.944 337 E CA 0.314 56.556 56.400 -0.264 0.000 1.156 337 E CB 1.336 30.881 29.700 -0.257 0.000 1.117 337 E HN 0.840 nan 8.360 nan 0.000 0.523 338 G N 0.576 109.273 108.800 -0.171 0.000 2.495 338 G HA2 0.472 4.431 3.960 -0.002 0.000 0.294 338 G HA3 0.472 4.431 3.960 -0.002 0.000 0.294 338 G C -1.873 173.085 174.900 0.096 0.000 1.397 338 G CA -1.001 44.157 45.100 0.096 0.000 0.790 338 G HN 0.013 nan 8.290 nan 0.000 0.486 339 F N 0.915 121.040 119.950 0.291 0.000 2.480 339 F HA 0.590 5.115 4.527 -0.003 0.000 0.329 339 F C 1.326 177.190 175.800 0.106 0.000 1.091 339 F CA -0.413 57.708 58.000 0.201 0.000 0.972 339 F CB 2.264 41.345 39.000 0.134 0.000 1.150 339 F HN 0.588 nan 8.300 nan 0.000 0.467 340 T N -1.112 113.596 114.554 0.258 0.000 2.748 340 T HA 0.100 4.448 4.350 -0.002 0.000 0.304 340 T C 1.230 175.978 174.700 0.079 0.000 1.041 340 T CA -0.735 61.404 62.100 0.065 0.000 1.033 340 T CB 0.905 69.808 68.868 0.058 0.000 0.995 340 T HN 0.530 nan 8.240 nan 0.000 0.536 341 K N 0.255 120.662 120.400 0.013 0.000 2.097 341 K HA -0.079 4.240 4.320 -0.002 0.000 0.206 341 K C 2.518 179.135 176.600 0.028 0.000 1.049 341 K CA 1.466 57.764 56.287 0.017 0.000 0.933 341 K CB -0.888 31.608 32.500 -0.007 0.000 0.717 341 K HN 0.681 nan 8.250 nan 0.000 0.442 342 S N 0.082 115.800 115.700 0.031 0.000 2.383 342 S HA -0.077 4.391 4.470 -0.002 0.000 0.227 342 S C 1.882 176.509 174.600 0.046 0.000 1.026 342 S CA 1.209 59.429 58.200 0.032 0.000 0.981 342 S CB -0.101 63.118 63.200 0.031 0.000 0.818 342 S HN 0.399 nan 8.310 nan 0.000 0.472 343 A N 0.967 123.836 122.820 0.082 0.000 1.877 343 A HA -0.148 4.171 4.320 -0.002 0.000 0.216 343 A C 2.070 179.663 177.584 0.016 0.000 1.186 343 A CA 1.649 53.748 52.037 0.103 0.000 0.620 343 A CB -0.818 18.336 19.000 0.257 0.000 0.822 343 A HN 0.664 nan 8.150 nan 0.000 0.443 344 Q N -0.386 119.418 119.800 0.005 0.000 2.096 344 Q HA -0.232 4.107 4.340 -0.002 0.000 0.204 344 Q C 1.954 177.941 176.000 -0.022 0.000 0.982 344 Q CA 1.799 57.565 55.803 -0.062 0.000 0.850 344 Q CB -0.271 28.461 28.738 -0.011 0.000 0.901 344 Q HN 0.774 nan 8.270 nan 0.000 0.422 345 E N 0.510 120.713 120.200 0.005 0.000 2.153 345 E HA -0.154 4.195 4.350 -0.002 0.000 0.194 345 E C 1.992 178.605 176.600 0.022 0.000 0.988 345 E CA 0.571 56.980 56.400 0.014 0.000 0.811 345 E CB -0.051 29.656 29.700 0.013 0.000 0.746 345 E HN 0.321 nan 8.360 nan 0.000 0.466 346 L N 0.723 121.957 121.223 0.018 0.000 2.044 346 L HA -0.144 4.195 4.340 -0.002 0.000 0.205 346 L C 2.265 179.170 176.870 0.059 0.000 1.075 346 L CA 0.999 55.848 54.840 0.016 0.000 0.747 346 L CB -0.159 41.896 42.059 -0.006 0.000 0.903 346 L HN 0.217 nan 8.230 nan 0.000 0.435 347 L N -0.316 120.962 121.223 0.092 0.000 2.043 347 L HA -0.301 4.038 4.340 -0.002 0.000 0.212 347 L C 2.534 179.611 176.870 0.346 0.000 1.075 347 L CA 1.329 56.337 54.840 0.281 0.000 0.752 347 L CB -0.523 41.579 42.059 0.072 0.000 0.891 347 L HN 0.306 nan 8.230 nan 0.000 0.432 348 L N -0.680 120.638 121.223 0.158 0.000 2.217 348 L HA -0.130 4.209 4.340 -0.002 0.000 0.211 348 L C 2.661 179.598 176.870 0.112 0.000 1.107 348 L CA 1.310 56.231 54.840 0.135 0.000 0.783 348 L CB -0.375 41.721 42.059 0.062 0.000 0.919 348 L HN 0.389 nan 8.230 nan 0.000 0.442 349 S N -2.055 113.689 115.700 0.072 0.000 2.486 349 S HA -0.068 4.400 4.470 -0.002 0.000 0.220 349 S C 0.686 175.258 174.600 -0.046 0.000 1.011 349 S CA -0.307 57.902 58.200 0.016 0.000 0.921 349 S CB -0.336 62.868 63.200 0.005 0.000 0.785 349 S HN 0.249 nan 8.310 nan 0.000 0.517 350 Y N 5.168 125.320 120.300 -0.246 0.000 2.511 350 Y HA 0.296 4.845 4.550 -0.003 0.000 0.332 350 Y C -1.564 173.968 175.900 -0.614 0.000 1.177 350 Y CA -2.065 55.704 58.100 -0.552 0.000 1.422 350 Y CB 0.877 38.771 38.460 -0.944 0.000 1.271 350 Y HN 0.048 nan 8.280 nan 0.000 0.550 351 P HA -0.126 nan 4.420 nan 0.000 0.229 351 P C -0.696 176.153 177.300 -0.751 0.000 1.160 351 P CA 0.734 63.304 63.100 -0.884 0.000 0.777 351 P CB -0.124 30.925 31.700 -1.084 0.000 0.814 352 W N -1.316 119.515 121.300 -0.782 0.000 6.544 352 W HA -0.190 4.468 4.660 -0.002 0.000 0.423 352 W C 0.565 176.958 176.519 -0.210 0.000 1.688 352 W CA -0.311 56.873 57.345 -0.269 0.000 1.082 352 W CB -3.231 26.215 29.460 -0.023 0.000 2.917 352 W HN 0.140 nan 8.180 nan 0.000 1.481 353 Y N -0.223 120.100 120.300 0.037 0.000 2.497 353 Y HA -0.079 4.469 4.550 -0.003 0.000 0.292 353 Y C 2.329 178.294 175.900 0.109 0.000 1.137 353 Y CA 0.608 58.733 58.100 0.043 0.000 1.285 353 Y CB -0.205 38.240 38.460 -0.025 0.000 0.991 353 Y HN 0.383 nan 8.280 nan 0.000 0.556 354 G N -0.884 108.094 108.800 0.297 0.000 2.985 354 G HA2 -0.003 3.955 3.960 -0.002 0.000 0.209 354 G HA3 -0.003 3.955 3.960 -0.002 0.000 0.209 354 G C 0.269 175.300 174.900 0.218 0.000 1.165 354 G CA 0.059 45.303 45.100 0.240 0.000 0.776 354 G HN 0.292 nan 8.290 nan 0.000 0.541 355 N N -0.663 118.191 118.700 0.258 0.000 1.202 355 N HA -0.251 4.488 4.740 -0.002 0.000 0.108 355 N C 1.559 177.118 175.510 0.082 0.000 0.816 355 N CA 1.433 54.590 53.050 0.178 0.000 0.848 355 N CB -1.107 37.457 38.487 0.129 0.000 0.972 355 N HN -0.043 nan 8.380 nan 0.000 0.645 356 V N 1.766 121.704 119.914 0.039 0.000 2.392 356 V HA -0.230 3.889 4.120 -0.002 0.000 0.249 356 V C 2.731 178.844 176.094 0.032 0.000 1.059 356 V CA 2.635 64.952 62.300 0.028 0.000 1.051 356 V CB -0.592 31.272 31.823 0.069 0.000 0.658 356 V HN 0.524 nan 8.190 nan 0.000 0.455 357 R N 0.117 120.644 120.500 0.046 0.000 2.081 357 R HA -0.218 4.121 4.340 -0.002 0.000 0.235 357 R C 2.408 178.720 176.300 0.020 0.000 1.131 357 R CA 2.018 58.132 56.100 0.023 0.000 0.960 357 R CB -0.275 30.055 30.300 0.051 0.000 0.856 357 R HN 0.667 nan 8.270 nan 0.000 0.436 358 E N 0.499 120.760 120.200 0.101 0.000 2.110 358 E HA -0.206 4.143 4.350 -0.002 0.000 0.193 358 E C 2.083 178.777 176.600 0.157 0.000 0.988 358 E CA 0.933 57.451 56.400 0.196 0.000 0.804 358 E CB -0.051 29.878 29.700 0.383 0.000 0.745 358 E HN 0.400 nan 8.360 nan 0.000 0.458 359 L N 0.994 122.166 121.223 -0.084 0.000 1.994 359 L HA -0.226 4.112 4.340 -0.002 0.000 0.208 359 L C 2.738 179.507 176.870 -0.169 0.000 1.071 359 L CA 1.792 56.371 54.840 -0.434 0.000 0.745 359 L CB -0.387 41.299 42.059 -0.623 0.000 0.892 359 L HN 0.143 nan 8.230 nan 0.000 0.431 360 K N 0.228 120.444 120.400 -0.306 0.000 2.020 360 K HA -0.254 4.065 4.320 -0.002 0.000 0.212 360 K C 1.711 178.160 176.600 -0.252 0.000 1.050 360 K CA 2.371 58.252 56.287 -0.677 0.000 0.929 360 K CB -0.239 31.733 32.500 -0.880 0.000 0.714 360 K HN 0.455 nan 8.250 nan 0.000 0.443 361 N N -0.248 118.362 118.700 -0.149 0.000 2.149 361 N HA -0.159 4.579 4.740 -0.002 0.000 0.188 361 N C 1.728 177.183 175.510 -0.092 0.000 1.019 361 N CA 1.159 54.140 53.050 -0.116 0.000 0.857 361 N CB 0.055 38.518 38.487 -0.040 0.000 0.997 361 N HN 0.011 nan 8.380 nan 0.000 0.426 362 V N 1.542 121.462 119.914 0.010 0.000 2.379 362 V HA -0.151 3.968 4.120 -0.002 0.000 0.245 362 V C 2.081 178.212 176.094 0.063 0.000 1.044 362 V CA 1.048 63.389 62.300 0.069 0.000 1.036 362 V CB -0.272 31.689 31.823 0.230 0.000 0.664 362 V HN 0.303 nan 8.190 nan 0.000 0.453 363 I N 0.089 120.716 120.570 0.094 0.000 2.315 363 I HA -0.197 3.971 4.170 -0.002 0.000 0.248 363 I C 2.459 178.575 176.117 -0.002 0.000 1.117 363 I CA 1.477 62.891 61.300 0.190 0.000 1.404 363 I CB -1.164 37.074 38.000 0.397 0.000 1.071 363 I HN 0.495 nan 8.210 nan 0.000 0.419 364 E N 1.246 121.236 120.200 -0.350 0.000 2.058 364 E HA -0.233 4.116 4.350 -0.002 0.000 0.194 364 E C 2.383 178.734 176.600 -0.415 0.000 0.997 364 E CA 1.315 57.189 56.400 -0.877 0.000 0.801 364 E CB 0.050 28.953 29.700 -1.329 0.000 0.746 364 E HN 0.381 nan 8.360 nan 0.000 0.450 365 R N -0.155 120.195 120.500 -0.251 0.000 2.096 365 R HA -0.109 4.230 4.340 -0.002 0.000 0.235 365 R C 2.381 178.657 176.300 -0.041 0.000 1.127 365 R CA 0.985 56.998 56.100 -0.145 0.000 0.968 365 R CB -0.272 29.968 30.300 -0.101 0.000 0.861 365 R HN 0.183 nan 8.270 nan 0.000 0.440 366 A N 0.632 123.461 122.820 0.014 0.000 1.930 366 A HA -0.092 4.226 4.320 -0.002 0.000 0.217 366 A C 2.325 179.950 177.584 0.069 0.000 1.175 366 A CA 1.196 53.302 52.037 0.115 0.000 0.627 366 A CB -0.372 18.730 19.000 0.171 0.000 0.815 366 A HN 0.108 nan 8.150 nan 0.000 0.443 367 V N 0.056 119.967 119.914 -0.005 0.000 2.427 367 V HA -0.216 3.903 4.120 -0.002 0.000 0.248 367 V C 2.530 178.561 176.094 -0.106 0.000 1.051 367 V CA 1.741 64.020 62.300 -0.035 0.000 1.048 367 V CB -0.688 31.161 31.823 0.043 0.000 0.666 367 V HN 0.562 nan 8.190 nan 0.000 0.456 368 L N -1.142 119.969 121.223 -0.185 0.000 2.046 368 L HA -0.193 4.146 4.340 -0.002 0.000 0.208 368 L C 2.370 179.195 176.870 -0.075 0.000 1.077 368 L CA 1.814 56.504 54.840 -0.251 0.000 0.747 368 L CB -0.574 41.303 42.059 -0.304 0.000 0.896 368 L HN 0.403 nan 8.230 nan 0.000 0.432 369 F N 1.030 120.896 119.950 -0.139 0.000 2.206 369 F HA -0.040 4.487 4.527 -0.001 0.000 0.298 369 F C 1.990 177.748 175.800 -0.070 0.000 1.090 369 F CA 0.013 57.958 58.000 -0.092 0.000 1.323 369 F CB -0.421 38.538 39.000 -0.069 0.000 1.028 369 F HN 0.042 nan 8.300 nan 0.000 0.492 370 S N 0.454 115.972 115.700 -0.304 0.000 2.566 370 S HA 0.033 4.501 4.470 -0.002 0.000 0.280 370 S C 0.444 174.855 174.600 -0.315 0.000 1.343 370 S CA 0.135 58.107 58.200 -0.379 0.000 1.036 370 S CB 1.041 64.128 63.200 -0.189 0.000 0.866 370 S HN 0.563 nan 8.310 nan 0.000 0.526 371 E N 0.590 120.613 120.200 -0.294 0.000 2.679 371 E HA 0.228 4.577 4.350 -0.002 0.000 0.221 371 E C 0.814 177.317 176.600 -0.161 0.000 0.928 371 E CA 0.075 56.352 56.400 -0.205 0.000 1.296 371 E CB 0.764 30.339 29.700 -0.207 0.000 1.235 371 E HN 0.799 nan 8.360 nan 0.000 0.622 372 G N 0.610 109.310 108.800 -0.166 0.000 2.702 372 G HA2 0.186 4.145 3.960 -0.002 0.000 0.254 372 G HA3 0.186 4.145 3.960 -0.002 0.000 0.254 372 G C 0.406 175.190 174.900 -0.193 0.000 1.380 372 G CA -0.328 44.693 45.100 -0.131 0.000 1.042 372 G HN -0.111 nan 8.290 nan 0.000 0.557 373 K N -1.153 119.098 120.400 -0.250 0.000 2.379 373 K HA 0.248 4.566 4.320 -0.002 0.000 0.194 373 K C -0.678 175.316 176.600 -1.009 0.000 1.031 373 K CA 0.450 56.380 56.287 -0.595 0.000 1.037 373 K CB 0.253 32.344 32.500 -0.682 0.000 0.824 373 K HN 0.303 nan 8.250 nan 0.000 0.516 374 F N -0.000 119.907 119.950 -0.071 0.000 2.626 374 F HA 0.425 4.950 4.527 -0.002 0.000 0.311 374 F C -0.264 175.498 175.800 -0.064 0.000 1.088 374 F CA -1.178 56.777 58.000 -0.075 0.000 0.949 374 F CB 1.352 40.338 39.000 -0.023 0.000 1.322 374 F HN -0.311 nan 8.300 nan 0.000 0.461 375 I N 2.241 122.887 120.570 0.126 0.000 2.321 375 I HA 0.227 4.396 4.170 -0.002 0.000 0.291 375 I C -0.771 175.493 176.117 0.245 0.000 0.998 375 I CA -0.538 60.843 61.300 0.137 0.000 1.227 375 I CB 1.008 39.058 38.000 0.084 0.000 1.368 375 I HN 0.580 nan 8.210 nan 0.000 0.466 376 D N 5.167 125.685 120.400 0.196 0.000 2.387 376 D HA 0.220 4.859 4.640 -0.002 0.000 0.255 376 D C 0.990 177.386 176.300 0.159 0.000 1.081 376 D CA -0.782 53.319 54.000 0.169 0.000 0.994 376 D CB 0.848 41.722 40.800 0.123 0.000 1.127 376 D HN 0.312 nan 8.370 nan 0.000 0.513 377 R N -0.022 120.547 120.500 0.115 0.000 2.139 377 R HA -0.114 4.224 4.340 -0.002 0.000 0.243 377 R C 1.983 178.321 176.300 0.064 0.000 1.145 377 R CA 1.688 57.836 56.100 0.081 0.000 0.976 377 R CB -0.765 29.565 30.300 0.050 0.000 0.866 377 R HN 0.709 nan 8.270 nan 0.000 0.449 378 G N 0.341 109.185 108.800 0.074 0.000 2.402 378 G HA2 -0.236 3.723 3.960 -0.002 0.000 0.216 378 G HA3 -0.236 3.723 3.960 -0.002 0.000 0.216 378 G C 1.036 175.976 174.900 0.067 0.000 1.162 378 G CA 0.592 45.728 45.100 0.060 0.000 0.777 378 G HN 0.428 nan 8.290 nan 0.000 0.539 379 E N 0.039 120.322 120.200 0.139 0.000 2.150 379 E HA 0.005 4.354 4.350 -0.002 0.000 0.193 379 E C 2.478 179.126 176.600 0.080 0.000 0.985 379 E CA 0.382 56.884 56.400 0.170 0.000 0.814 379 E CB -0.111 29.797 29.700 0.347 0.000 0.752 379 E HN 0.383 nan 8.360 nan 0.000 0.466 380 L N 0.207 121.482 121.223 0.088 0.000 2.068 380 L HA -0.082 4.257 4.340 -0.002 0.000 0.204 380 L C 2.621 179.456 176.870 -0.058 0.000 1.076 380 L CA 0.552 55.417 54.840 0.042 0.000 0.753 380 L CB -0.285 41.820 42.059 0.077 0.000 0.910 380 L HN 0.076 nan 8.230 nan 0.000 0.439 381 S N -0.334 115.334 115.700 -0.053 0.000 2.400 381 S HA -0.218 4.250 4.470 -0.002 0.000 0.232 381 S C 2.170 176.708 174.600 -0.103 0.000 1.025 381 S CA 1.636 59.782 58.200 -0.090 0.000 0.993 381 S CB -0.300 62.870 63.200 -0.050 0.000 0.808 381 S HN 0.683 nan 8.310 nan 0.000 0.478 382 C N 0.174 119.419 119.300 -0.092 0.000 2.464 382 C HA 0.269 4.727 4.460 -0.002 0.000 0.278 382 C C 2.235 177.152 174.990 -0.122 0.000 1.375 382 C CA -0.174 58.779 59.018 -0.109 0.000 1.761 382 C CB -1.660 25.999 27.740 -0.135 0.000 1.944 382 C HN 0.496 nan 8.230 nan 0.000 0.509 383 L N 1.656 122.805 121.223 -0.122 0.000 2.179 383 L HA 0.096 4.434 4.340 -0.002 0.000 0.208 383 L C 1.466 178.245 176.870 -0.152 0.000 1.096 383 L CA 0.818 55.590 54.840 -0.114 0.000 0.779 383 L CB -0.562 41.455 42.059 -0.070 0.000 0.922 383 L HN 0.487 nan 8.230 nan 0.000 0.443 384 V N 0.000 119.762 119.914 -0.253 0.000 2.409 384 V HA 0.000 4.119 4.120 -0.002 0.000 0.244 384 V CA 0.000 62.033 62.300 -0.446 0.000 1.235 384 V CB 0.000 31.151 31.823 -1.120 0.000 1.184 384 V HN 0.000 nan 8.190 nan 0.000 0.556