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 3hxv_1_A DATA FIRST_RESID 1 DATA SEQUENCE SKSTAEIRQA FLDFFHSKGH QVVASSSLVP HNDPTLLFTN AGMNQFKDVF DATA SEQUENCE LGLDKRNYSR ATTSQRCVRA GGKHNDLENV GYTARHHTFF EMLGNFSFGD DATA SEQUENCE YFKLDAILFA WLLLTSEKWF ALPKERLWVT VYESDDEAYE IWEKEVGIPR DATA SEQUENCE ERIIRIGDNK GAPYASDNFW QMGDTGPCGP CTEIFYDHGD HIWGGPPGSP DATA SEQUENCE EEDGDRYIEI WNIVFMQFNR QADGTMEPLP KPSVDTGMGL ERIAAVLQHV DATA SEQUENCE NSNYDIDLFR TLIQAVAKVT GATDLSNKSL RVIADHIRSC AFLIADGVMP DATA SEQUENCE SNENRGYVLR RIIRRAVRHG NMLGAKETFF YKLVGPLIDV MGSAGEDLKR DATA SEQUENCE QQAQVEQVLK TEEEQFARTL ERGLALLDEE LAKLSGDTLD GETAFRLYDT DATA SEQUENCE YGFPVDLTAD VCRERNIKVD EAGFEAAMEE QRRRAREASG F 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.597 174.600 -0.005 0.000 1.055 1 S CA 0.000 58.221 58.200 0.035 0.000 1.107 1 S CB 0.000 63.222 63.200 0.037 0.000 0.593 2 K N 1.692 122.069 120.400 -0.039 0.000 2.326 2 K HA 0.470 4.789 4.320 -0.001 0.000 0.275 2 K C 0.736 177.307 176.600 -0.049 0.000 1.018 2 K CA -0.012 56.252 56.287 -0.038 0.000 0.962 2 K CB 0.679 33.149 32.500 -0.051 0.000 0.953 2 K HN 0.789 nan 8.250 nan 0.000 0.475 3 S N 1.095 116.778 115.700 -0.028 0.000 2.600 3 S HA 0.019 4.488 4.470 -0.001 0.000 0.265 3 S C 1.153 175.726 174.600 -0.045 0.000 1.325 3 S CA -0.507 57.675 58.200 -0.031 0.000 1.002 3 S CB 1.223 64.413 63.200 -0.017 0.000 0.921 3 S HN 0.576 nan 8.310 nan 0.000 0.554 4 T N 1.779 116.304 114.554 -0.049 0.000 2.720 4 T HA -0.116 4.233 4.350 -0.001 0.000 0.268 4 T C 2.149 176.826 174.700 -0.038 0.000 1.037 4 T CA 1.750 63.815 62.100 -0.058 0.000 1.144 4 T CB -0.977 67.853 68.868 -0.064 0.000 0.864 4 T HN 0.826 nan 8.240 nan 0.000 0.444 5 A N 1.408 124.214 122.820 -0.023 0.000 1.933 5 A HA -0.143 4.176 4.320 -0.001 0.000 0.218 5 A C 2.184 179.781 177.584 0.021 0.000 1.175 5 A CA 1.674 53.710 52.037 -0.002 0.000 0.628 5 A CB -0.504 18.496 19.000 -0.000 0.000 0.814 5 A HN 0.583 nan 8.150 nan 0.000 0.444 6 E N -0.490 119.722 120.200 0.019 0.000 2.150 6 E HA -0.090 4.260 4.350 -0.001 0.000 0.193 6 E C 1.819 178.468 176.600 0.082 0.000 0.985 6 E CA 0.985 57.414 56.400 0.048 0.000 0.814 6 E CB -0.220 29.501 29.700 0.034 0.000 0.752 6 E HN 0.715 nan 8.360 nan 0.000 0.466 7 I N 0.697 121.288 120.570 0.035 0.000 2.202 7 I HA -0.243 3.926 4.170 -0.001 0.000 0.242 7 I C 2.699 178.899 176.117 0.139 0.000 1.091 7 I CA 0.843 62.171 61.300 0.047 0.000 1.368 7 I CB -0.219 37.706 38.000 -0.125 0.000 1.058 7 I HN 0.023 nan 8.210 nan 0.000 0.410 8 R N 0.776 121.314 120.500 0.064 0.000 2.096 8 R HA -0.293 4.047 4.340 -0.001 0.000 0.240 8 R C 2.375 178.775 176.300 0.166 0.000 1.139 8 R CA 2.180 58.324 56.100 0.074 0.000 0.952 8 R CB -0.235 30.076 30.300 0.018 0.000 0.854 8 R HN 0.235 nan 8.270 nan 0.000 0.436 9 Q N 0.063 119.947 119.800 0.140 0.000 2.119 9 Q HA -0.042 4.297 4.340 -0.001 0.000 0.201 9 Q C 1.781 177.904 176.000 0.205 0.000 0.972 9 Q CA 2.038 57.930 55.803 0.148 0.000 0.847 9 Q CB -0.237 28.563 28.738 0.103 0.000 0.903 9 Q HN 0.454 nan 8.270 nan 0.000 0.433 10 A N -0.489 122.486 122.820 0.259 0.000 1.930 10 A HA -0.126 4.193 4.320 -0.001 0.000 0.217 10 A C 1.987 179.740 177.584 0.282 0.000 1.175 10 A CA 1.243 53.479 52.037 0.331 0.000 0.627 10 A CB -0.954 18.321 19.000 0.459 0.000 0.815 10 A HN 0.567 nan 8.150 nan 0.000 0.443 11 F N 0.688 120.741 119.950 0.173 0.000 2.102 11 F HA -0.167 4.360 4.527 -0.001 0.000 0.298 11 F C 1.888 177.773 175.800 0.142 0.000 1.105 11 F CA 1.936 59.984 58.000 0.079 0.000 1.239 11 F CB -0.231 38.811 39.000 0.071 0.000 0.991 11 F HN 0.145 nan 8.300 nan 0.000 0.474 12 L N -0.046 121.377 121.223 0.333 0.000 2.056 12 L HA -0.210 4.130 4.340 -0.001 0.000 0.207 12 L C 2.137 179.076 176.870 0.116 0.000 1.078 12 L CA 1.313 56.287 54.840 0.224 0.000 0.749 12 L CB -0.883 41.310 42.059 0.224 0.000 0.901 12 L HN 0.094 nan 8.230 nan 0.000 0.433 13 D N -0.184 120.292 120.400 0.125 0.000 2.117 13 D HA -0.222 4.417 4.640 -0.001 0.000 0.197 13 D C 1.891 178.219 176.300 0.048 0.000 0.987 13 D CA 1.194 55.276 54.000 0.137 0.000 0.829 13 D CB -0.215 40.706 40.800 0.202 0.000 0.961 13 D HN 0.223 nan 8.370 nan 0.000 0.460 14 F N 0.484 120.234 119.950 -0.333 0.000 2.069 14 F HA -0.219 4.307 4.527 -0.001 0.000 0.298 14 F C 2.025 177.332 175.800 -0.822 0.000 1.113 14 F CA 1.395 58.860 58.000 -0.892 0.000 1.214 14 F CB -0.390 37.682 39.000 -1.546 0.000 0.978 14 F HN -0.164 nan 8.300 nan 0.000 0.474 15 F N -0.292 119.333 119.950 -0.541 0.000 2.186 15 F HA -0.093 4.433 4.527 -0.001 0.000 0.299 15 F C 2.566 178.142 175.800 -0.373 0.000 1.090 15 F CA 1.760 59.333 58.000 -0.711 0.000 1.307 15 F CB -1.220 37.295 39.000 -0.809 0.000 1.019 15 F HN 0.150 nan 8.300 nan 0.000 0.489 16 H N 0.027 119.035 119.070 -0.104 0.000 2.352 16 H HA -0.171 4.384 4.556 -0.001 0.000 0.299 16 H C 2.395 177.666 175.328 -0.096 0.000 1.097 16 H CA 2.015 58.038 56.048 -0.041 0.000 1.311 16 H CB -0.289 29.468 29.762 -0.008 0.000 1.377 16 H HN 0.160 nan 8.280 nan 0.000 0.504 17 S N -0.473 115.107 115.700 -0.200 0.000 2.442 17 S HA -0.076 4.393 4.470 -0.001 0.000 0.236 17 S C 1.364 175.766 174.600 -0.331 0.000 1.007 17 S CA 0.752 58.806 58.200 -0.245 0.000 0.965 17 S CB -0.039 63.082 63.200 -0.132 0.000 0.773 17 S HN 0.287 nan 8.310 nan 0.000 0.504 18 K N 1.068 121.205 120.400 -0.438 0.000 2.577 18 K HA 0.334 4.653 4.320 -0.001 0.000 0.210 18 K C 1.167 177.708 176.600 -0.099 0.000 1.048 18 K CA 0.387 56.462 56.287 -0.353 0.000 1.188 18 K CB -0.339 31.703 32.500 -0.762 0.000 0.910 18 K HN 0.552 nan 8.250 nan 0.000 0.483 19 G N 1.383 110.096 108.800 -0.145 0.000 2.143 19 G HA2 -0.264 3.696 3.960 -0.001 0.000 0.249 19 G HA3 -0.264 3.696 3.960 -0.001 0.000 0.249 19 G C -0.379 174.455 174.900 -0.110 0.000 0.981 19 G CA 0.092 45.109 45.100 -0.138 0.000 0.665 19 G HN 0.483 nan 8.290 nan 0.000 0.528 20 H N -0.102 118.895 119.070 -0.122 0.000 2.580 20 H HA 0.535 5.090 4.556 -0.001 0.000 0.322 20 H C 0.531 175.845 175.328 -0.023 0.000 1.082 20 H CA -0.118 55.901 56.048 -0.047 0.000 1.383 20 H CB 1.241 30.984 29.762 -0.032 0.000 1.450 20 H HN 0.324 nan 8.280 nan 0.000 0.505 21 Q N 2.532 122.331 119.800 -0.001 0.000 2.271 21 Q HA 0.147 4.486 4.340 -0.001 0.000 0.273 21 Q C -0.982 174.988 176.000 -0.050 0.000 1.051 21 Q CA -0.210 55.525 55.803 -0.113 0.000 0.901 21 Q CB 0.298 28.695 28.738 -0.569 0.000 1.174 21 Q HN 0.505 nan 8.270 nan 0.000 0.385 22 V N 5.917 125.862 119.914 0.051 0.000 2.470 22 V HA 0.221 4.341 4.120 -0.001 0.000 0.276 22 V C -0.144 175.969 176.094 0.032 0.000 1.040 22 V CA -0.328 62.015 62.300 0.071 0.000 1.008 22 V CB 0.842 32.701 31.823 0.060 0.000 0.990 22 V HN 0.622 nan 8.190 nan 0.000 0.477 23 V N 4.451 124.422 119.914 0.096 0.000 2.628 23 V HA 0.702 4.822 4.120 -0.001 0.000 0.306 23 V C 0.553 176.726 176.094 0.131 0.000 1.045 23 V CA -0.791 61.583 62.300 0.124 0.000 0.905 23 V CB 1.843 33.825 31.823 0.265 0.000 0.997 23 V HN 0.977 nan 8.190 nan 0.000 0.436 24 A N 2.904 125.775 122.820 0.086 0.000 2.445 24 A HA 0.428 4.748 4.320 -0.001 0.000 0.242 24 A C 0.763 178.376 177.584 0.048 0.000 1.075 24 A CA 0.291 52.366 52.037 0.062 0.000 0.777 24 A CB 0.264 19.290 19.000 0.043 0.000 1.013 24 A HN 1.013 nan 8.150 nan 0.000 0.493 25 S N 1.120 116.842 115.700 0.036 0.000 2.558 25 S HA 0.243 4.713 4.470 -0.001 0.000 0.293 25 S C 0.909 175.500 174.600 -0.016 0.000 1.292 25 S CA 0.156 58.357 58.200 0.003 0.000 1.063 25 S CB -0.268 62.925 63.200 -0.012 0.000 0.831 25 S HN 1.650 nan 8.310 nan 0.000 0.499 26 S N 4.033 119.702 115.700 -0.053 0.000 2.624 26 S HA 0.418 4.888 4.470 -0.001 0.000 0.263 26 S C 0.458 175.052 174.600 -0.011 0.000 1.287 26 S CA -0.457 57.712 58.200 -0.051 0.000 0.990 26 S CB 1.003 64.145 63.200 -0.097 0.000 0.950 26 S HN 0.884 nan 8.310 nan 0.000 0.561 27 S N -0.372 115.336 115.700 0.014 0.000 2.580 27 S HA 0.168 4.637 4.470 -0.001 0.000 0.266 27 S C 1.075 175.708 174.600 0.055 0.000 1.354 27 S CA -0.640 57.590 58.200 0.051 0.000 1.008 27 S CB -0.426 62.812 63.200 0.063 0.000 0.898 27 S HN 0.640 nan 8.310 nan 0.000 0.555 28 L N 2.306 123.580 121.223 0.086 0.000 2.465 28 L HA 0.146 4.485 4.340 -0.001 0.000 0.224 28 L C -0.209 176.783 176.870 0.204 0.000 1.145 28 L CA 0.176 55.079 54.840 0.105 0.000 0.834 28 L CB 0.002 42.102 42.059 0.068 0.000 0.944 28 L HN 0.354 nan 8.230 nan 0.000 0.451 29 V N 1.093 121.114 119.914 0.178 0.000 2.350 29 V HA 0.326 4.445 4.120 -0.001 0.000 0.285 29 V C -2.083 174.094 176.094 0.138 0.000 1.014 29 V CA -1.529 60.894 62.300 0.206 0.000 0.831 29 V CB 1.327 33.274 31.823 0.207 0.000 1.000 29 V HN -0.016 nan 8.190 nan 0.000 0.433 30 P HA 0.242 nan 4.420 nan 0.000 0.275 30 P C -0.059 177.306 177.300 0.109 0.000 1.228 30 P CA -0.052 63.103 63.100 0.091 0.000 0.786 30 P CB 1.425 33.160 31.700 0.058 0.000 0.927 31 H N 2.021 121.102 119.070 0.019 0.000 2.582 31 H HA 0.205 4.761 4.556 -0.001 0.000 0.269 31 H C 0.428 175.761 175.328 0.008 0.000 0.962 31 H CA 0.872 56.929 56.048 0.015 0.000 1.230 31 H CB 0.321 30.090 29.762 0.011 0.000 1.445 31 H HN 0.393 nan 8.280 nan 0.000 0.528 32 N N 0.186 118.913 118.700 0.045 0.000 2.433 32 N HA 0.072 4.811 4.740 -0.001 0.000 0.270 32 N C -1.366 174.143 175.510 -0.001 0.000 1.354 32 N CA -0.035 53.018 53.050 0.005 0.000 0.889 32 N CB 1.026 39.549 38.487 0.061 0.000 1.285 32 N HN 0.119 nan 8.380 nan 0.000 0.503 33 D N 0.141 120.536 120.400 -0.007 0.000 2.330 33 D HA 0.216 4.855 4.640 -0.001 0.000 0.249 33 D C -2.096 174.195 176.300 -0.015 0.000 1.306 33 D CA -1.938 52.062 54.000 -0.000 0.000 0.956 33 D CB 1.595 42.407 40.800 0.020 0.000 1.261 33 D HN -0.056 nan 8.370 nan 0.000 0.544 34 P HA -0.043 nan 4.420 nan 0.000 0.226 34 P C 1.215 178.498 177.300 -0.028 0.000 1.153 34 P CA 0.925 64.005 63.100 -0.033 0.000 0.777 34 P CB 0.169 31.851 31.700 -0.031 0.000 0.794 35 T N -4.101 110.443 114.554 -0.016 0.000 3.100 35 T HA 0.108 4.457 4.350 -0.001 0.000 0.253 35 T C 0.421 175.110 174.700 -0.020 0.000 1.118 35 T CA -0.035 62.055 62.100 -0.016 0.000 1.058 35 T CB -0.438 68.428 68.868 -0.004 0.000 0.953 35 T HN -0.103 nan 8.240 nan 0.000 0.515 36 L N 1.681 122.893 121.223 -0.019 0.000 2.319 36 L HA 0.559 4.898 4.340 -0.001 0.000 0.281 36 L C 0.600 177.429 176.870 -0.068 0.000 1.005 36 L CA -1.063 53.769 54.840 -0.013 0.000 0.828 36 L CB 1.485 43.561 42.059 0.028 0.000 1.227 36 L HN 0.050 nan 8.230 nan 0.000 0.415 37 L N 5.242 126.386 121.223 -0.131 0.000 1.950 37 L HA 0.274 4.614 4.340 -0.001 0.000 0.210 37 L C -0.274 176.308 176.870 -0.481 0.000 1.079 37 L CA 1.718 56.337 54.840 -0.368 0.000 0.754 37 L CB -0.129 41.673 42.059 -0.429 0.000 0.889 37 L HN 0.486 nan 8.230 nan 0.000 0.433 38 F N -1.110 118.881 119.950 0.067 0.000 2.577 38 F HA 0.386 4.912 4.527 -0.001 0.000 0.318 38 F C 0.414 176.250 175.800 0.061 0.000 1.065 38 F CA -1.299 56.740 58.000 0.064 0.000 0.929 38 F CB 0.631 39.675 39.000 0.073 0.000 1.237 38 F HN -0.348 nan 8.300 nan 0.000 0.468 39 T N 2.015 116.717 114.554 0.247 0.000 2.822 39 T HA 0.031 4.380 4.350 -0.001 0.000 0.288 39 T C 0.809 175.569 174.700 0.101 0.000 0.991 39 T CA 0.179 62.354 62.100 0.125 0.000 1.176 39 T CB -0.157 68.738 68.868 0.046 0.000 0.951 39 T HN 0.658 nan 8.240 nan 0.000 0.526 40 N N 1.092 119.876 118.700 0.140 0.000 2.171 40 N HA 0.396 5.136 4.740 -0.001 0.000 0.212 40 N C -0.231 175.366 175.510 0.145 0.000 1.184 40 N CA -0.400 52.751 53.050 0.169 0.000 0.888 40 N CB 0.804 39.476 38.487 0.307 0.000 1.038 40 N HN 0.629 nan 8.380 nan 0.000 0.517 41 A N -1.276 121.613 122.820 0.115 0.000 2.604 41 A HA 0.683 5.002 4.320 -0.001 0.000 0.295 41 A C 0.946 178.583 177.584 0.088 0.000 1.067 41 A CA -0.478 51.618 52.037 0.100 0.000 0.683 41 A CB 0.617 19.740 19.000 0.205 0.000 1.281 41 A HN 0.034 nan 8.150 nan 0.000 0.407 42 G N 0.767 109.639 108.800 0.120 0.000 2.475 42 G HA2 -0.171 3.788 3.960 -0.001 0.000 0.220 42 G HA3 -0.171 3.788 3.960 -0.001 0.000 0.220 42 G C 1.201 176.278 174.900 0.295 0.000 1.125 42 G CA 2.004 47.271 45.100 0.278 0.000 0.755 42 G HN 1.279 nan 8.290 nan 0.000 0.565 43 M N 0.102 119.915 119.600 0.356 0.000 2.557 43 M HA 0.204 4.684 4.480 -0.001 0.000 0.259 43 M C 1.495 177.970 176.300 0.292 0.000 1.086 43 M CA 0.982 56.517 55.300 0.392 0.000 1.096 43 M CB -1.041 31.806 32.600 0.411 0.000 1.424 43 M HN 0.197 nan 8.290 nan 0.000 0.488 44 N N 1.349 120.150 118.700 0.168 0.000 2.069 44 N HA -0.247 4.493 4.740 -0.001 0.000 0.191 44 N C 1.715 177.225 175.510 0.001 0.000 1.031 44 N CA 1.669 54.790 53.050 0.118 0.000 0.852 44 N CB -0.329 38.212 38.487 0.090 0.000 1.018 44 N HN 0.801 nan 8.380 nan 0.000 0.423 45 Q N -0.072 119.605 119.800 -0.204 0.000 2.436 45 Q HA -0.053 4.287 4.340 -0.001 0.000 0.209 45 Q C 0.292 175.988 176.000 -0.506 0.000 0.965 45 Q CA 1.042 56.606 55.803 -0.398 0.000 0.910 45 Q CB -0.051 28.344 28.738 -0.571 0.000 0.980 45 Q HN 0.370 nan 8.270 nan 0.000 0.491 46 F N 0.539 120.478 119.950 -0.020 0.000 2.639 46 F HA 0.342 4.869 4.527 -0.000 0.000 0.302 46 F C 1.718 177.548 175.800 0.050 0.000 1.097 46 F CA -0.739 57.195 58.000 -0.110 0.000 1.294 46 F CB 0.300 39.192 39.000 -0.180 0.000 1.027 46 F HN -0.003 nan 8.300 nan 0.000 0.550 47 K N 0.935 121.495 120.400 0.267 0.000 2.044 47 K HA -0.230 4.090 4.320 -0.001 0.000 0.210 47 K C 1.182 177.912 176.600 0.218 0.000 1.049 47 K CA 2.346 58.819 56.287 0.309 0.000 0.927 47 K CB -0.107 32.504 32.500 0.184 0.000 0.713 47 K HN 0.080 nan 8.250 nan 0.000 0.443 48 D N 0.134 120.585 120.400 0.085 0.000 2.219 48 D HA -0.100 4.540 4.640 -0.001 0.000 0.205 48 D C 1.892 178.169 176.300 -0.038 0.000 0.970 48 D CA 0.768 54.784 54.000 0.027 0.000 0.851 48 D CB 0.036 40.829 40.800 -0.011 0.000 0.943 48 D HN 0.087 nan 8.370 nan 0.000 0.488 49 V N 0.445 120.273 119.914 -0.144 0.000 2.307 49 V HA -0.217 3.903 4.120 -0.001 0.000 0.245 49 V C 2.064 178.017 176.094 -0.235 0.000 1.045 49 V CA 1.206 63.286 62.300 -0.366 0.000 1.024 49 V CB -0.671 30.610 31.823 -0.904 0.000 0.651 49 V HN 0.061 nan 8.190 nan 0.000 0.449 50 F N 0.046 120.016 119.950 0.034 0.000 2.202 50 F HA -0.117 4.410 4.527 -0.001 0.000 0.301 50 F C 2.068 177.910 175.800 0.070 0.000 1.082 50 F CA 1.295 59.367 58.000 0.120 0.000 1.313 50 F CB -0.683 38.429 39.000 0.186 0.000 1.024 50 F HN 0.060 nan 8.300 nan 0.000 0.495 51 L N -0.896 120.452 121.223 0.209 0.000 2.478 51 L HA 0.107 4.446 4.340 -0.001 0.000 0.223 51 L C 1.881 178.791 176.870 0.066 0.000 1.140 51 L CA 0.806 55.724 54.840 0.129 0.000 0.842 51 L CB -0.916 41.204 42.059 0.102 0.000 0.953 51 L HN 0.390 nan 8.230 nan 0.000 0.452 52 G N -0.120 108.696 108.800 0.026 0.000 2.136 52 G HA2 -0.281 3.679 3.960 -0.001 0.000 0.242 52 G HA3 -0.281 3.679 3.960 -0.001 0.000 0.242 52 G C 0.708 175.593 174.900 -0.025 0.000 0.989 52 G CA 0.309 45.402 45.100 -0.012 0.000 0.682 52 G HN 0.331 nan 8.290 nan 0.000 0.522 53 L N -0.639 120.570 121.223 -0.024 0.000 2.477 53 L HA 0.346 4.685 4.340 -0.001 0.000 0.220 53 L C 0.880 177.718 176.870 -0.053 0.000 1.106 53 L CA 0.689 55.513 54.840 -0.026 0.000 0.851 53 L CB 0.284 42.339 42.059 -0.007 0.000 0.994 53 L HN 0.279 nan 8.230 nan 0.000 0.462 54 D N 0.005 120.352 120.400 -0.088 0.000 2.671 54 D HA 0.325 4.964 4.640 -0.001 0.000 0.232 54 D C -1.031 175.158 176.300 -0.185 0.000 1.114 54 D CA -0.521 53.405 54.000 -0.123 0.000 0.858 54 D CB 2.011 42.735 40.800 -0.127 0.000 1.544 54 D HN -0.243 nan 8.370 nan 0.000 0.471 55 K N 2.386 122.674 120.400 -0.185 0.000 2.397 55 K HA 0.487 4.806 4.320 -0.001 0.000 0.253 55 K C -0.552 175.880 176.600 -0.280 0.000 0.932 55 K CA -0.842 55.307 56.287 -0.231 0.000 0.795 55 K CB 1.122 33.527 32.500 -0.157 0.000 1.159 55 K HN 0.309 nan 8.250 nan 0.000 0.424 56 R N 1.702 121.949 120.500 -0.423 0.000 2.607 56 R HA 0.250 4.590 4.340 -0.001 0.000 0.261 56 R C 0.615 176.641 176.300 -0.456 0.000 1.051 56 R CA -0.768 54.985 56.100 -0.578 0.000 1.110 56 R CB 0.291 29.885 30.300 -1.177 0.000 1.158 56 R HN 0.636 nan 8.270 nan 0.000 0.543 57 N N 0.463 118.925 118.700 -0.396 0.000 2.550 57 N HA -0.047 4.692 4.740 -0.001 0.000 0.186 57 N C -0.281 175.204 175.510 -0.042 0.000 1.110 57 N CA 0.689 53.655 53.050 -0.140 0.000 0.912 57 N CB -0.086 38.400 38.487 -0.001 0.000 0.968 57 N HN 0.428 nan 8.380 nan 0.000 0.448 58 Y N -2.254 118.066 120.300 0.034 0.000 2.509 58 Y HA 0.560 5.110 4.550 -0.001 0.000 0.341 58 Y C 0.975 176.932 175.900 0.095 0.000 1.038 58 Y CA -1.408 56.724 58.100 0.053 0.000 1.089 58 Y CB 0.921 39.425 38.460 0.073 0.000 1.241 58 Y HN -0.125 nan 8.280 nan 0.000 0.468 59 S N 0.694 116.529 115.700 0.225 0.000 2.539 59 S HA 0.338 4.808 4.470 -0.001 0.000 0.221 59 S C -0.014 174.631 174.600 0.076 0.000 0.987 59 S CA -0.513 57.795 58.200 0.181 0.000 0.929 59 S CB -0.318 62.919 63.200 0.062 0.000 0.832 59 S HN 0.821 nan 8.310 nan 0.000 0.492 60 R N -0.248 120.288 120.500 0.061 0.000 2.604 60 R HA 0.864 5.203 4.340 -0.001 0.000 0.270 60 R C -1.329 174.931 176.300 -0.068 0.000 1.052 60 R CA -0.872 55.093 56.100 -0.226 0.000 0.902 60 R CB 1.229 31.256 30.300 -0.454 0.000 1.233 60 R HN 0.137 nan 8.270 nan 0.000 0.455 61 A N 0.847 123.651 122.820 -0.026 0.000 2.594 61 A HA 0.829 5.148 4.320 -0.001 0.000 0.291 61 A C -1.290 176.435 177.584 0.234 0.000 1.105 61 A CA -0.734 51.347 52.037 0.073 0.000 0.694 61 A CB 2.433 21.426 19.000 -0.012 0.000 1.291 61 A HN 0.715 nan 8.150 nan 0.000 0.410 62 T N 0.159 114.848 114.554 0.225 0.000 2.993 62 T HA 0.746 5.095 4.350 -0.001 0.000 0.312 62 T C -0.848 174.050 174.700 0.330 0.000 1.115 62 T CA 0.418 62.636 62.100 0.197 0.000 1.027 62 T CB 1.346 70.229 68.868 0.026 0.000 1.116 62 T HN 1.979 nan 8.240 nan 0.000 0.464 63 T N 0.244 115.045 114.554 0.412 0.000 2.868 63 T HA 0.687 5.037 4.350 -0.001 0.000 0.306 63 T C -0.862 173.956 174.700 0.196 0.000 1.224 63 T CA -0.803 61.495 62.100 0.330 0.000 1.012 63 T CB 1.766 70.876 68.868 0.403 0.000 1.221 63 T HN 0.522 nan 8.240 nan 0.000 0.499 64 S N 1.247 117.003 115.700 0.094 0.000 2.532 64 S HA 0.431 4.901 4.470 -0.001 0.000 0.318 64 S C -0.651 173.912 174.600 -0.063 0.000 1.083 64 S CA -0.537 57.639 58.200 -0.040 0.000 1.131 64 S CB 0.367 63.536 63.200 -0.050 0.000 0.973 64 S HN 0.788 nan 8.310 nan 0.000 0.468 65 Q N 4.248 123.986 119.800 -0.103 0.000 2.278 65 Q HA 0.365 4.704 4.340 -0.001 0.000 0.257 65 Q C 0.004 175.811 176.000 -0.321 0.000 0.928 65 Q CA -0.631 55.089 55.803 -0.139 0.000 0.932 65 Q CB 0.739 29.434 28.738 -0.072 0.000 1.221 65 Q HN 0.773 nan 8.270 nan 0.000 0.434 66 R N 2.045 122.339 120.500 -0.343 0.000 2.442 66 R HA 0.484 4.823 4.340 -0.001 0.000 0.291 66 R C -0.902 175.021 176.300 -0.628 0.000 1.069 66 R CA -0.363 55.364 56.100 -0.623 0.000 1.022 66 R CB 0.158 30.161 30.300 -0.495 0.000 0.976 66 R HN 0.527 nan 8.270 nan 0.000 0.443 67 C N 2.758 121.478 119.300 -0.966 0.000 2.634 67 C HA 0.599 5.058 4.460 -0.001 0.000 0.313 67 C C -0.443 174.199 174.990 -0.580 0.000 1.198 67 C CA -0.762 57.813 59.018 -0.738 0.000 1.605 67 C CB 1.925 29.035 27.740 -1.052 0.000 2.196 67 C HN 0.695 nan 8.230 nan 0.000 0.486 68 V N 2.866 122.680 119.914 -0.167 0.000 2.487 68 V HA 0.518 4.638 4.120 -0.001 0.000 0.298 68 V C -0.208 176.018 176.094 0.220 0.000 1.028 68 V CA -0.473 61.856 62.300 0.048 0.000 0.860 68 V CB 1.610 33.434 31.823 0.000 0.000 0.991 68 V HN 0.825 nan 8.190 nan 0.000 0.427 69 R N 3.770 124.457 120.500 0.312 0.000 2.396 69 R HA 0.653 4.993 4.340 -0.001 0.000 0.292 69 R C 0.168 176.637 176.300 0.283 0.000 1.240 69 R CA -0.090 56.214 56.100 0.341 0.000 1.270 69 R CB 1.370 31.921 30.300 0.419 0.000 1.108 69 R HN 0.790 nan 8.270 nan 0.000 0.573 70 A N 0.891 123.875 122.820 0.274 0.000 2.622 70 A HA 0.507 4.826 4.320 -0.001 0.000 0.283 70 A C 0.167 177.871 177.584 0.200 0.000 0.998 70 A CA -0.039 52.129 52.037 0.218 0.000 0.985 70 A CB 1.023 20.142 19.000 0.199 0.000 1.236 70 A HN 0.690 nan 8.150 nan 0.000 0.559 71 G N -2.480 106.432 108.800 0.186 0.000 2.328 71 G HA2 0.608 4.567 3.960 -0.001 0.000 0.295 71 G HA3 0.608 4.567 3.960 -0.001 0.000 0.295 71 G C 0.414 175.359 174.900 0.075 0.000 1.413 71 G CA 0.612 45.777 45.100 0.108 0.000 0.817 71 G HN 1.992 nan 8.290 nan 0.000 0.546 72 G N 0.142 108.952 108.800 0.016 0.000 2.547 72 G HA2 -0.068 3.891 3.960 -0.001 0.000 0.271 72 G HA3 -0.068 3.891 3.960 -0.001 0.000 0.271 72 G C 1.217 176.094 174.900 -0.039 0.000 1.209 72 G CA 1.226 46.318 45.100 -0.014 0.000 0.959 72 G HN 1.684 nan 8.290 nan 0.000 0.563 73 K N 0.096 120.439 120.400 -0.095 0.000 2.057 73 K HA -0.014 4.305 4.320 -0.001 0.000 0.206 73 K C 1.033 177.395 176.600 -0.396 0.000 1.050 73 K CA 1.989 58.103 56.287 -0.288 0.000 0.935 73 K CB -0.145 32.098 32.500 -0.427 0.000 0.715 73 K HN 0.612 nan 8.250 nan 0.000 0.439 74 H N 0.225 119.335 119.070 0.068 0.000 2.685 74 H HA 0.270 4.826 4.556 -0.001 0.000 0.307 74 H C -1.070 174.341 175.328 0.140 0.000 1.017 74 H CA -0.681 55.438 56.048 0.117 0.000 1.237 74 H CB 0.891 30.766 29.762 0.188 0.000 1.409 74 H HN 0.065 nan 8.280 nan 0.000 0.488 75 N N 2.745 121.561 118.700 0.193 0.000 2.540 75 N HA 0.078 4.818 4.740 -0.001 0.000 0.275 75 N C -0.581 175.002 175.510 0.122 0.000 1.053 75 N CA -0.383 52.760 53.050 0.155 0.000 0.876 75 N CB 1.130 39.675 38.487 0.097 0.000 1.284 75 N HN 0.427 nan 8.380 nan 0.000 0.518 76 D N 3.097 123.584 120.400 0.145 0.000 2.440 76 D HA 0.006 4.646 4.640 -0.001 0.000 0.216 76 D C 1.657 178.012 176.300 0.093 0.000 1.150 76 D CA -0.215 53.831 54.000 0.076 0.000 0.832 76 D CB 0.820 41.694 40.800 0.124 0.000 0.992 76 D HN 0.404 nan 8.370 nan 0.000 0.502 77 L N 1.543 122.839 121.223 0.121 0.000 2.013 77 L HA -0.181 4.158 4.340 -0.001 0.000 0.212 77 L C 1.707 178.663 176.870 0.143 0.000 1.073 77 L CA 1.962 56.889 54.840 0.144 0.000 0.753 77 L CB -0.174 41.947 42.059 0.104 0.000 0.890 77 L HN -0.146 nan 8.230 nan 0.000 0.432 78 E N -0.458 119.789 120.200 0.079 0.000 2.482 78 E HA -0.062 4.288 4.350 -0.001 0.000 0.196 78 E C 1.600 178.237 176.600 0.063 0.000 1.047 78 E CA 0.312 56.752 56.400 0.066 0.000 0.869 78 E CB -0.406 29.290 29.700 -0.007 0.000 0.836 78 E HN 0.625 nan 8.360 nan 0.000 0.520 79 N N 0.299 119.018 118.700 0.031 0.000 2.415 79 N HA -0.025 4.715 4.740 -0.001 0.000 0.176 79 N C 0.399 176.034 175.510 0.209 0.000 1.042 79 N CA 0.123 53.184 53.050 0.018 0.000 0.902 79 N CB 0.478 38.739 38.487 -0.376 0.000 0.986 79 N HN -0.037 nan 8.380 nan 0.000 0.447 80 V N 0.938 120.983 119.914 0.217 0.000 2.540 80 V HA 0.206 4.325 4.120 -0.001 0.000 0.297 80 V C 1.537 177.661 176.094 0.051 0.000 1.024 80 V CA 0.991 63.408 62.300 0.196 0.000 1.105 80 V CB 0.295 32.269 31.823 0.252 0.000 0.938 80 V HN 0.604 nan 8.190 nan 0.000 0.482 81 G N 4.015 112.760 108.800 -0.092 0.000 2.225 81 G HA2 -0.336 3.623 3.960 -0.001 0.000 0.254 81 G HA3 -0.336 3.623 3.960 -0.001 0.000 0.254 81 G C 0.390 175.056 174.900 -0.389 0.000 0.988 81 G CA 0.706 45.595 45.100 -0.351 0.000 0.625 81 G HN 0.742 nan 8.290 nan 0.000 0.527 82 Y N 1.328 121.610 120.300 -0.031 0.000 2.458 82 Y HA 0.398 4.947 4.550 -0.001 0.000 0.254 82 Y C 1.822 177.732 175.900 0.018 0.000 1.120 82 Y CA 1.088 59.179 58.100 -0.015 0.000 1.282 82 Y CB 0.805 39.259 38.460 -0.011 0.000 1.109 82 Y HN 0.529 nan 8.280 nan 0.000 0.526 83 T N -3.874 110.791 114.554 0.185 0.000 2.901 83 T HA 0.687 5.037 4.350 -0.001 0.000 0.293 83 T C 0.711 175.479 174.700 0.113 0.000 1.084 83 T CA -0.404 61.794 62.100 0.162 0.000 1.008 83 T CB 1.832 70.867 68.868 0.278 0.000 1.170 83 T HN -0.064 nan 8.240 nan 0.000 0.509 84 A N 0.470 123.320 122.820 0.050 0.000 2.251 84 A HA 0.225 4.544 4.320 -0.001 0.000 0.209 84 A C 1.981 179.494 177.584 -0.117 0.000 1.187 84 A CA 0.499 52.553 52.037 0.028 0.000 0.823 84 A CB -0.550 18.429 19.000 -0.035 0.000 0.846 84 A HN 0.880 nan 8.150 nan 0.000 0.486 85 R N -1.722 118.657 120.500 -0.201 0.000 2.469 85 R HA 0.225 4.564 4.340 -0.001 0.000 0.250 85 R C -0.638 175.273 176.300 -0.649 0.000 0.909 85 R CA -0.222 55.621 56.100 -0.428 0.000 1.050 85 R CB -0.117 29.943 30.300 -0.400 0.000 1.256 85 R HN 0.463 nan 8.270 nan 0.000 0.550 86 H N 1.233 120.103 119.070 -0.334 0.000 2.467 86 H HA 0.425 4.980 4.556 -0.001 0.000 0.326 86 H C -0.619 174.523 175.328 -0.309 0.000 1.094 86 H CA -0.507 55.365 56.048 -0.293 0.000 1.253 86 H CB 0.936 30.658 29.762 -0.067 0.000 1.439 86 H HN 0.113 nan 8.280 nan 0.000 0.479 87 H N 0.231 119.381 119.070 0.133 0.000 2.797 87 H HA 0.145 4.701 4.556 -0.001 0.000 0.362 87 H C 0.846 176.360 175.328 0.310 0.000 1.183 87 H CA -0.378 55.815 56.048 0.243 0.000 1.197 87 H CB 1.624 31.552 29.762 0.276 0.000 1.835 87 H HN 0.751 nan 8.280 nan 0.000 0.567 88 T N -1.467 113.389 114.554 0.504 0.000 2.781 88 T HA -0.013 4.336 4.350 -0.001 0.000 0.252 88 T C 0.824 175.805 174.700 0.470 0.000 1.039 88 T CA 0.354 62.700 62.100 0.411 0.000 1.147 88 T CB -0.159 68.890 68.868 0.301 0.000 0.865 88 T HN 0.298 nan 8.240 nan 0.000 0.423 89 F N 3.411 123.543 119.950 0.304 0.000 2.404 89 F HA 0.546 5.072 4.527 -0.001 0.000 0.345 89 F C -0.869 175.097 175.800 0.276 0.000 1.110 89 F CA -1.949 56.151 58.000 0.166 0.000 1.130 89 F CB 0.745 39.770 39.000 0.040 0.000 1.129 89 F HN 0.345 nan 8.300 nan 0.000 0.500 90 F N 2.153 121.778 119.950 -0.541 0.000 2.713 90 F HA 0.554 5.081 4.527 -0.001 0.000 0.311 90 F C -1.770 173.678 175.800 -0.586 0.000 1.141 90 F CA -1.254 56.535 58.000 -0.351 0.000 0.939 90 F CB 1.114 40.119 39.000 0.008 0.000 1.325 90 F HN 0.337 nan 8.300 nan 0.000 0.453 91 E N 2.277 122.290 120.200 -0.313 0.000 2.175 91 E HA 0.391 4.740 4.350 -0.001 0.000 0.278 91 E C -1.227 175.253 176.600 -0.200 0.000 0.969 91 E CA -0.913 55.257 56.400 -0.383 0.000 0.796 91 E CB 2.154 31.705 29.700 -0.248 0.000 1.104 91 E HN 0.696 nan 8.360 nan 0.000 0.395 92 M N 4.901 124.321 119.600 -0.300 0.000 2.101 92 M HA 0.304 4.783 4.480 -0.001 0.000 0.340 92 M C -1.491 174.633 176.300 -0.294 0.000 1.057 92 M CA -0.609 54.581 55.300 -0.184 0.000 0.984 92 M CB 0.479 33.007 32.600 -0.121 0.000 1.560 92 M HN 0.412 nan 8.290 nan 0.000 0.435 93 L N 5.162 126.073 121.223 -0.520 0.000 2.313 93 L HA 0.625 4.964 4.340 -0.001 0.000 0.282 93 L C 0.486 176.884 176.870 -0.787 0.000 1.092 93 L CA -0.483 53.772 54.840 -0.976 0.000 0.831 93 L CB 0.662 41.627 42.059 -1.823 0.000 1.159 93 L HN 0.835 nan 8.230 nan 0.000 0.442 94 G N 2.900 111.504 108.800 -0.326 0.000 2.571 94 G HA2 0.477 4.437 3.960 -0.001 0.000 0.304 94 G HA3 0.477 4.437 3.960 -0.001 0.000 0.304 94 G C -1.387 173.233 174.900 -0.466 0.000 1.314 94 G CA -0.638 44.279 45.100 -0.304 0.000 0.975 94 G HN 0.620 nan 8.290 nan 0.000 0.485 95 N N -0.239 117.943 118.700 -0.863 0.000 2.272 95 N HA 0.704 5.443 4.740 -0.001 0.000 0.305 95 N C -1.766 173.101 175.510 -1.073 0.000 1.103 95 N CA -0.608 51.794 53.050 -1.079 0.000 0.791 95 N CB 2.416 39.911 38.487 -1.654 0.000 1.356 95 N HN 0.230 nan 8.380 nan 0.000 0.486 96 F N -0.406 119.423 119.950 -0.202 0.000 2.569 96 F HA 0.400 4.927 4.527 -0.001 0.000 0.312 96 F C 0.230 175.617 175.800 -0.688 0.000 1.109 96 F CA -0.887 56.872 58.000 -0.402 0.000 0.919 96 F CB 2.299 40.899 39.000 -0.668 0.000 1.211 96 F HN 0.471 nan 8.300 nan 0.000 0.446 97 S N 3.167 118.555 115.700 -0.521 0.000 2.530 97 S HA 0.616 5.085 4.470 -0.001 0.000 0.322 97 S C -1.103 173.183 174.600 -0.524 0.000 1.085 97 S CA -0.431 57.336 58.200 -0.722 0.000 1.096 97 S CB 0.010 62.571 63.200 -1.066 0.000 0.988 97 S HN 0.476 nan 8.310 nan 0.000 0.466 98 F N 3.685 123.517 119.950 -0.196 0.000 2.359 98 F HA 0.421 4.948 4.527 -0.001 0.000 0.355 98 F C 1.569 177.281 175.800 -0.147 0.000 1.132 98 F CA -0.358 57.510 58.000 -0.221 0.000 1.246 98 F CB 0.600 39.420 39.000 -0.300 0.000 1.569 98 F HN 0.912 nan 8.300 nan 0.000 0.561 99 G N 1.295 110.108 108.800 0.022 0.000 2.249 99 G HA2 -0.314 3.646 3.960 -0.001 0.000 0.273 99 G HA3 -0.314 3.646 3.960 -0.001 0.000 0.273 99 G C 0.364 175.238 174.900 -0.044 0.000 1.036 99 G CA 0.634 45.717 45.100 -0.028 0.000 0.824 99 G HN 0.564 nan 8.290 nan 0.000 0.504 100 D N -0.527 119.819 120.400 -0.091 0.000 2.685 100 D HA 0.218 4.858 4.640 -0.001 0.000 0.257 100 D C 1.282 177.598 176.300 0.027 0.000 1.472 100 D CA 0.792 54.758 54.000 -0.056 0.000 1.125 100 D CB 0.144 40.875 40.800 -0.114 0.000 0.969 100 D HN 0.486 nan 8.370 nan 0.000 0.281 101 Y N -1.279 119.080 120.300 0.099 0.000 2.480 101 Y HA 0.541 5.091 4.550 -0.001 0.000 0.323 101 Y C -0.191 175.867 175.900 0.263 0.000 1.267 101 Y CA -1.096 57.088 58.100 0.140 0.000 1.336 101 Y CB 0.415 38.959 38.460 0.140 0.000 1.361 101 Y HN 0.098 nan 8.280 nan 0.000 0.518 102 F N -0.142 119.941 119.950 0.221 0.000 3.457 102 F HA 0.437 4.963 4.527 -0.001 0.000 0.231 102 F C 1.360 177.221 175.800 0.102 0.000 1.591 102 F CA -1.256 56.806 58.000 0.102 0.000 0.950 102 F CB 0.348 39.341 39.000 -0.012 0.000 1.843 102 F HN 0.467 nan 8.300 nan 0.000 0.332 103 K N 0.319 120.342 120.400 -0.627 0.000 2.009 103 K HA -0.148 4.171 4.320 -0.001 0.000 0.210 103 K C 1.686 178.071 176.600 -0.360 0.000 1.049 103 K CA 2.011 57.793 56.287 -0.841 0.000 0.929 103 K CB -0.684 31.093 32.500 -1.204 0.000 0.714 103 K HN 0.317 nan 8.250 nan 0.000 0.440 104 L N 2.136 123.193 121.223 -0.277 0.000 1.994 104 L HA -0.185 4.154 4.340 -0.001 0.000 0.208 104 L C 1.648 178.353 176.870 -0.275 0.000 1.071 104 L CA 1.969 56.647 54.840 -0.270 0.000 0.745 104 L CB -0.578 41.355 42.059 -0.209 0.000 0.892 104 L HN 0.152 nan 8.230 nan 0.000 0.431 105 D N -0.317 119.946 120.400 -0.228 0.000 2.178 105 D HA -0.121 4.518 4.640 -0.001 0.000 0.202 105 D C 2.126 178.168 176.300 -0.430 0.000 0.974 105 D CA 1.341 55.068 54.000 -0.455 0.000 0.841 105 D CB 0.042 40.540 40.800 -0.503 0.000 0.953 105 D HN 0.514 nan 8.370 nan 0.000 0.478 106 A N 1.112 123.937 122.820 0.007 0.000 1.883 106 A HA -0.161 4.158 4.320 -0.001 0.000 0.217 106 A C 2.360 179.928 177.584 -0.026 0.000 1.186 106 A CA 0.947 53.108 52.037 0.207 0.000 0.624 106 A CB -0.720 18.484 19.000 0.341 0.000 0.822 106 A HN 0.168 nan 8.150 nan 0.000 0.444 107 I N -0.309 120.153 120.570 -0.180 0.000 2.226 107 I HA -0.252 3.917 4.170 -0.001 0.000 0.245 107 I C 2.374 178.306 176.117 -0.308 0.000 1.100 107 I CA 1.074 62.141 61.300 -0.390 0.000 1.374 107 I CB -0.321 37.209 38.000 -0.785 0.000 1.057 107 I HN 0.304 nan 8.210 nan 0.000 0.413 108 L N -0.353 120.688 121.223 -0.304 0.000 2.046 108 L HA -0.225 4.115 4.340 -0.001 0.000 0.208 108 L C 2.555 179.387 176.870 -0.064 0.000 1.077 108 L CA 1.616 56.334 54.840 -0.204 0.000 0.747 108 L CB -0.697 41.174 42.059 -0.314 0.000 0.896 108 L HN 0.163 nan 8.230 nan 0.000 0.432 109 F N 0.038 119.949 119.950 -0.065 0.000 2.095 109 F HA -0.293 4.234 4.527 -0.001 0.000 0.298 109 F C 2.682 178.431 175.800 -0.086 0.000 1.104 109 F CA 0.808 58.811 58.000 0.004 0.000 1.232 109 F CB -0.326 38.743 39.000 0.116 0.000 0.987 109 F HN 0.072 nan 8.300 nan 0.000 0.475 110 A N 0.044 122.864 122.820 0.001 0.000 1.873 110 A HA -0.252 4.068 4.320 -0.001 0.000 0.215 110 A C 2.110 179.686 177.584 -0.013 0.000 1.186 110 A CA 1.266 53.066 52.037 -0.395 0.000 0.616 110 A CB -1.487 16.937 19.000 -0.960 0.000 0.823 110 A HN 0.712 nan 8.150 nan 0.000 0.442 111 W N 0.104 121.364 121.300 -0.066 0.000 2.363 111 W HA -0.181 4.478 4.660 -0.001 0.000 0.296 111 W C 1.781 178.309 176.519 0.014 0.000 1.212 111 W CA 1.701 59.083 57.345 0.062 0.000 1.260 111 W CB -0.177 29.343 29.460 0.099 0.000 1.131 111 W HN 0.358 nan 8.180 nan 0.000 0.530 112 L N 0.998 122.254 121.223 0.056 0.000 1.994 112 L HA -0.222 4.118 4.340 -0.001 0.000 0.208 112 L C 2.567 179.255 176.870 -0.303 0.000 1.071 112 L CA 1.817 56.632 54.840 -0.041 0.000 0.745 112 L CB -1.476 40.652 42.059 0.115 0.000 0.892 112 L HN 0.013 nan 8.230 nan 0.000 0.431 113 L N -0.892 119.894 121.223 -0.728 0.000 2.042 113 L HA -0.221 4.118 4.340 -0.001 0.000 0.210 113 L C 2.262 178.798 176.870 -0.557 0.000 1.076 113 L CA 1.897 56.004 54.840 -1.221 0.000 0.749 113 L CB -0.610 40.464 42.059 -1.643 0.000 0.893 113 L HN 0.288 nan 8.230 nan 0.000 0.432 114 L N -1.216 119.876 121.223 -0.219 0.000 2.072 114 L HA -0.121 4.218 4.340 -0.001 0.000 0.205 114 L C 2.147 178.946 176.870 -0.119 0.000 1.079 114 L CA 1.767 56.598 54.840 -0.014 0.000 0.752 114 L CB -0.794 41.296 42.059 0.052 0.000 0.906 114 L HN 0.552 nan 8.230 nan 0.000 0.436 115 T N -5.701 108.652 114.554 -0.334 0.000 2.985 115 T HA 0.068 4.417 4.350 -0.001 0.000 0.254 115 T C 0.911 175.510 174.700 -0.169 0.000 1.021 115 T CA -0.124 61.752 62.100 -0.374 0.000 0.957 115 T CB 0.221 68.559 68.868 -0.883 0.000 1.047 115 T HN 0.054 nan 8.240 nan 0.000 0.511 116 S N 2.085 117.745 115.700 -0.067 0.000 2.549 116 S HA 0.061 4.530 4.470 -0.001 0.000 0.283 116 S C 1.526 176.160 174.600 0.057 0.000 1.320 116 S CA -0.084 58.150 58.200 0.057 0.000 1.058 116 S CB 0.751 64.091 63.200 0.233 0.000 0.882 116 S HN 0.645 nan 8.310 nan 0.000 0.498 117 E N 3.789 124.006 120.200 0.027 0.000 2.267 117 E HA -0.200 4.150 4.350 -0.001 0.000 0.197 117 E C 1.232 177.803 176.600 -0.049 0.000 0.998 117 E CA 1.197 57.598 56.400 0.001 0.000 0.830 117 E CB -0.133 29.565 29.700 -0.003 0.000 0.751 117 E HN 0.707 nan 8.360 nan 0.000 0.491 118 K N -0.684 119.658 120.400 -0.096 0.000 2.365 118 K HA 0.017 4.337 4.320 -0.001 0.000 0.197 118 K C 0.375 176.601 176.600 -0.624 0.000 1.042 118 K CA 0.755 56.835 56.287 -0.346 0.000 0.987 118 K CB 0.107 32.370 32.500 -0.395 0.000 0.779 118 K HN 0.209 nan 8.250 nan 0.000 0.484 119 W N -1.093 120.179 121.300 -0.046 0.000 4.187 119 W HA 0.215 4.875 4.660 -0.001 0.000 0.641 119 W C 1.170 177.712 176.519 0.039 0.000 3.211 119 W CA -0.840 56.440 57.345 -0.110 0.000 1.093 119 W CB -0.580 28.677 29.460 -0.338 0.000 2.402 119 W HN -0.298 nan 8.180 nan 0.000 0.443 120 F N 1.116 121.168 119.950 0.171 0.000 2.407 120 F HA 0.174 4.700 4.527 -0.001 0.000 0.299 120 F C 1.887 177.680 175.800 -0.013 0.000 1.097 120 F CA 0.814 58.834 58.000 0.033 0.000 1.422 120 F CB -1.572 37.412 39.000 -0.027 0.000 1.067 120 F HN 0.251 nan 8.300 nan 0.000 0.539 121 A N 0.544 123.460 122.820 0.160 0.000 2.783 121 A HA -0.252 4.067 4.320 -0.001 0.000 0.292 121 A C 0.453 178.063 177.584 0.043 0.000 1.495 121 A CA 0.194 52.271 52.037 0.066 0.000 0.787 121 A CB -2.521 16.517 19.000 0.063 0.000 1.017 121 A HN 0.272 nan 8.150 nan 0.000 0.516 122 L N 0.402 121.639 121.223 0.022 0.000 2.456 122 L HA 0.263 4.602 4.340 -0.001 0.000 0.272 122 L C -1.446 175.446 176.870 0.036 0.000 1.189 122 L CA -1.530 53.324 54.840 0.024 0.000 0.846 122 L CB 0.201 42.265 42.059 0.009 0.000 1.111 122 L HN 0.257 nan 8.230 nan 0.000 0.475 123 P HA 0.047 nan 4.420 nan 0.000 0.265 123 P C -0.141 177.216 177.300 0.096 0.000 1.222 123 P CA -0.020 63.140 63.100 0.099 0.000 0.767 123 P CB 0.532 32.308 31.700 0.128 0.000 0.801 124 K N 2.754 123.193 120.400 0.066 0.000 2.152 124 K HA -0.175 4.144 4.320 -0.001 0.000 0.206 124 K C 1.811 178.513 176.600 0.171 0.000 1.048 124 K CA 1.421 57.788 56.287 0.135 0.000 0.933 124 K CB 0.016 32.658 32.500 0.237 0.000 0.721 124 K HN 0.571 nan 8.250 nan 0.000 0.447 125 E N 1.156 121.414 120.200 0.097 0.000 2.338 125 E HA -0.200 4.150 4.350 -0.001 0.000 0.197 125 E C 1.230 177.845 176.600 0.025 0.000 1.007 125 E CA 1.085 57.508 56.400 0.039 0.000 0.849 125 E CB -0.083 29.634 29.700 0.027 0.000 0.774 125 E HN 0.315 nan 8.360 nan 0.000 0.506 126 R N 0.316 120.846 120.500 0.051 0.000 2.334 126 R HA 0.335 4.674 4.340 -0.001 0.000 0.216 126 R C 0.325 176.706 176.300 0.134 0.000 0.905 126 R CA -0.126 55.968 56.100 -0.010 0.000 1.064 126 R CB 0.331 30.456 30.300 -0.293 0.000 1.046 126 R HN 0.086 nan 8.270 nan 0.000 0.508 127 L N 0.761 122.117 121.223 0.222 0.000 2.295 127 L HA 0.359 4.698 4.340 -0.001 0.000 0.285 127 L C -0.844 176.180 176.870 0.256 0.000 1.035 127 L CA -0.657 54.395 54.840 0.355 0.000 0.806 127 L CB 0.834 43.137 42.059 0.407 0.000 1.214 127 L HN -0.086 nan 8.230 nan 0.000 0.426 128 W N 2.807 124.180 121.300 0.122 0.000 2.799 128 W HA 0.698 5.357 4.660 -0.001 0.000 0.349 128 W C -0.582 175.908 176.519 -0.049 0.000 1.100 128 W CA -0.725 56.621 57.345 0.003 0.000 1.174 128 W CB 1.836 31.298 29.460 0.004 0.000 1.427 128 W HN 0.186 nan 8.180 nan 0.000 0.547 129 V N -0.710 119.183 119.914 -0.034 0.000 2.876 129 V HA 0.930 5.049 4.120 -0.001 0.000 0.312 129 V C -0.406 175.649 176.094 -0.065 0.000 1.085 129 V CA -1.005 61.160 62.300 -0.225 0.000 0.945 129 V CB 1.178 32.325 31.823 -1.127 0.000 1.017 129 V HN 0.595 nan 8.190 nan 0.000 0.428 130 T N 0.774 115.382 114.554 0.089 0.000 2.885 130 T HA 0.871 5.221 4.350 -0.001 0.000 0.285 130 T C -0.304 174.527 174.700 0.219 0.000 1.019 130 T CA -0.295 61.895 62.100 0.149 0.000 1.010 130 T CB 1.508 70.509 68.868 0.222 0.000 1.022 130 T HN 2.003 nan 8.240 nan 0.000 0.466 131 V N 0.137 120.210 119.914 0.266 0.000 3.001 131 V HA 0.661 4.780 4.120 -0.001 0.000 0.314 131 V C -0.792 175.539 176.094 0.394 0.000 1.099 131 V CA -1.509 61.008 62.300 0.363 0.000 0.989 131 V CB 1.398 33.465 31.823 0.408 0.000 1.040 131 V HN 0.888 nan 8.190 nan 0.000 0.434 132 Y N 1.492 121.958 120.300 0.276 0.000 2.610 132 Y HA 0.170 4.719 4.550 -0.001 0.000 0.332 132 Y C 1.708 177.739 175.900 0.217 0.000 1.201 132 Y CA 0.500 58.757 58.100 0.262 0.000 1.465 132 Y CB 0.955 39.611 38.460 0.327 0.000 1.283 132 Y HN 1.055 nan 8.280 nan 0.000 0.563 133 E N 1.855 122.016 120.200 -0.064 0.000 2.097 133 E HA -0.242 4.107 4.350 -0.001 0.000 0.196 133 E C 1.662 178.200 176.600 -0.103 0.000 1.000 133 E CA 1.888 58.233 56.400 -0.092 0.000 0.804 133 E CB 0.069 29.675 29.700 -0.156 0.000 0.740 133 E HN 0.733 nan 8.360 nan 0.000 0.454 134 S N -0.197 115.369 115.700 -0.223 0.000 2.603 134 S HA -0.062 4.407 4.470 -0.001 0.000 0.220 134 S C 0.720 175.374 174.600 0.090 0.000 0.967 134 S CA 0.217 58.373 58.200 -0.073 0.000 0.920 134 S CB 0.259 63.401 63.200 -0.097 0.000 0.773 134 S HN 0.108 nan 8.310 nan 0.000 0.529 135 D N 2.366 122.877 120.400 0.185 0.000 2.619 135 D HA 0.186 4.825 4.640 -0.001 0.000 0.224 135 D C 0.078 176.496 176.300 0.198 0.000 1.133 135 D CA -0.198 53.952 54.000 0.251 0.000 1.017 135 D CB 0.054 41.083 40.800 0.382 0.000 1.077 135 D HN 0.108 nan 8.370 nan 0.000 0.503 136 D N 1.467 121.943 120.400 0.127 0.000 2.178 136 D HA -0.144 4.496 4.640 -0.001 0.000 0.201 136 D C 1.502 177.877 176.300 0.124 0.000 0.980 136 D CA 0.842 54.904 54.000 0.104 0.000 0.842 136 D CB 0.379 41.203 40.800 0.041 0.000 0.948 136 D HN 0.587 nan 8.370 nan 0.000 0.472 137 E N 0.774 121.021 120.200 0.078 0.000 2.051 137 E HA -0.122 4.227 4.350 -0.001 0.000 0.192 137 E C 2.149 178.746 176.600 -0.005 0.000 0.991 137 E CA 1.079 57.486 56.400 0.011 0.000 0.799 137 E CB -0.048 29.620 29.700 -0.052 0.000 0.748 137 E HN 0.186 nan 8.360 nan 0.000 0.449 138 A N 0.686 123.530 122.820 0.040 0.000 1.902 138 A HA -0.219 4.100 4.320 -0.001 0.000 0.217 138 A C 2.026 179.723 177.584 0.188 0.000 1.181 138 A CA 1.357 53.439 52.037 0.074 0.000 0.623 138 A CB -0.826 18.343 19.000 0.283 0.000 0.818 138 A HN 0.402 nan 8.150 nan 0.000 0.443 139 Y N 0.407 120.800 120.300 0.155 0.000 2.097 139 Y HA -0.247 4.303 4.550 -0.001 0.000 0.282 139 Y C 2.563 178.525 175.900 0.102 0.000 1.152 139 Y CA 2.343 60.543 58.100 0.166 0.000 1.136 139 Y CB -0.052 38.473 38.460 0.108 0.000 0.975 139 Y HN 0.414 nan 8.280 nan 0.000 0.498 140 E N 0.732 121.092 120.200 0.266 0.000 2.085 140 E HA -0.227 4.123 4.350 -0.001 0.000 0.194 140 E C 2.147 178.735 176.600 -0.019 0.000 0.994 140 E CA 1.832 58.311 56.400 0.131 0.000 0.801 140 E CB -0.400 29.351 29.700 0.085 0.000 0.743 140 E HN 0.683 nan 8.360 nan 0.000 0.453 141 I N -0.544 119.966 120.570 -0.099 0.000 2.127 141 I HA -0.278 3.891 4.170 -0.001 0.000 0.241 141 I C 2.355 178.305 176.117 -0.278 0.000 1.075 141 I CA 1.478 62.632 61.300 -0.244 0.000 1.334 141 I CB -0.463 37.304 38.000 -0.388 0.000 1.040 141 I HN 0.204 nan 8.210 nan 0.000 0.405 142 W N 0.962 122.126 121.300 -0.227 0.000 2.358 142 W HA -0.200 4.459 4.660 -0.001 0.000 0.303 142 W C 2.686 178.994 176.519 -0.352 0.000 1.208 142 W CA 1.171 58.318 57.345 -0.329 0.000 1.274 142 W CB -0.182 29.076 29.460 -0.337 0.000 1.138 142 W HN 0.158 nan 8.180 nan 0.000 0.515 143 E N 0.647 120.786 120.200 -0.101 0.000 2.028 143 E HA -0.206 4.143 4.350 -0.001 0.000 0.191 143 E C 1.780 178.330 176.600 -0.083 0.000 0.988 143 E CA 1.337 57.656 56.400 -0.134 0.000 0.799 143 E CB -0.025 29.603 29.700 -0.121 0.000 0.755 143 E HN 0.242 nan 8.360 nan 0.000 0.447 144 K N -0.664 119.696 120.400 -0.067 0.000 2.313 144 K HA 0.045 4.364 4.320 -0.001 0.000 0.197 144 K C 2.036 178.586 176.600 -0.083 0.000 1.061 144 K CA 0.305 56.558 56.287 -0.056 0.000 0.980 144 K CB 0.364 32.847 32.500 -0.029 0.000 0.888 144 K HN -0.015 nan 8.250 nan 0.000 0.502 145 E N 0.577 120.703 120.200 -0.123 0.000 2.102 145 E HA -0.039 4.311 4.350 -0.001 0.000 0.190 145 E C 2.108 178.608 176.600 -0.166 0.000 0.971 145 E CA 0.885 57.198 56.400 -0.145 0.000 0.821 145 E CB 0.144 29.730 29.700 -0.190 0.000 0.777 145 E HN -0.004 nan 8.360 nan 0.000 0.460 146 V N -0.237 119.539 119.914 -0.230 0.000 2.426 146 V HA 0.104 4.223 4.120 -0.001 0.000 0.242 146 V C 1.481 177.438 176.094 -0.229 0.000 1.036 146 V CA 1.296 63.408 62.300 -0.314 0.000 1.044 146 V CB -0.230 31.288 31.823 -0.509 0.000 0.688 146 V HN 0.472 nan 8.190 nan 0.000 0.462 147 G N 0.521 109.214 108.800 -0.178 0.000 2.141 147 G HA2 -0.181 3.779 3.960 -0.001 0.000 0.195 147 G HA3 -0.181 3.779 3.960 -0.001 0.000 0.195 147 G C -0.021 174.796 174.900 -0.139 0.000 1.012 147 G CA -0.172 44.857 45.100 -0.118 0.000 0.696 147 G HN 0.403 nan 8.290 nan 0.000 0.508 148 I N 1.455 121.899 120.570 -0.210 0.000 2.556 148 I HA 0.155 4.324 4.170 -0.001 0.000 0.284 148 I C -1.482 174.517 176.117 -0.196 0.000 1.114 148 I CA -1.670 59.490 61.300 -0.235 0.000 1.418 148 I CB 0.740 38.532 38.000 -0.347 0.000 1.394 148 I HN -0.070 nan 8.210 nan 0.000 0.552 149 P HA 0.061 nan 4.420 nan 0.000 0.266 149 P C 0.349 177.536 177.300 -0.188 0.000 1.195 149 P CA -0.005 62.999 63.100 -0.159 0.000 0.768 149 P CB 0.463 32.064 31.700 -0.165 0.000 0.838 150 R N 2.586 123.014 120.500 -0.119 0.000 2.139 150 R HA -0.181 4.158 4.340 -0.001 0.000 0.243 150 R C 1.867 178.115 176.300 -0.086 0.000 1.145 150 R CA 1.401 57.457 56.100 -0.073 0.000 0.976 150 R CB -0.312 30.011 30.300 0.038 0.000 0.866 150 R HN 0.640 nan 8.270 nan 0.000 0.449 151 E N 0.886 121.009 120.200 -0.127 0.000 2.409 151 E HA -0.192 4.157 4.350 -0.001 0.000 0.198 151 E C 0.996 177.418 176.600 -0.298 0.000 1.024 151 E CA 1.062 57.376 56.400 -0.143 0.000 0.861 151 E CB -0.043 29.578 29.700 -0.132 0.000 0.788 151 E HN 0.351 nan 8.360 nan 0.000 0.521 152 R N 0.532 120.761 120.500 -0.452 0.000 2.509 152 R HA 0.393 4.732 4.340 -0.001 0.000 0.300 152 R C 0.152 176.270 176.300 -0.303 0.000 0.985 152 R CA -0.126 55.544 56.100 -0.716 0.000 1.092 152 R CB 0.590 30.219 30.300 -1.119 0.000 1.237 152 R HN 0.126 nan 8.270 nan 0.000 0.546 153 I N 2.418 122.867 120.570 -0.202 0.000 2.328 153 I HA 0.292 4.462 4.170 -0.001 0.000 0.287 153 I C -0.364 175.769 176.117 0.028 0.000 1.012 153 I CA -0.665 60.531 61.300 -0.174 0.000 1.195 153 I CB 1.377 39.150 38.000 -0.378 0.000 1.350 153 I HN -0.190 nan 8.210 nan 0.000 0.464 154 I N 6.272 126.877 120.570 0.059 0.000 2.378 154 I HA 0.408 4.578 4.170 -0.001 0.000 0.291 154 I C 0.287 176.489 176.117 0.141 0.000 0.992 154 I CA -0.610 60.749 61.300 0.098 0.000 1.154 154 I CB 1.429 39.451 38.000 0.036 0.000 1.315 154 I HN 0.519 nan 8.210 nan 0.000 0.448 155 R N 6.268 126.860 120.500 0.153 0.000 2.297 155 R HA 0.669 5.009 4.340 -0.001 0.000 0.308 155 R C -0.680 175.685 176.300 0.110 0.000 1.029 155 R CA -0.488 55.704 56.100 0.153 0.000 0.929 155 R CB 1.559 31.924 30.300 0.107 0.000 1.046 155 R HN 0.514 nan 8.270 nan 0.000 0.461 156 I N 1.871 122.533 120.570 0.153 0.000 2.436 156 I HA 0.309 4.479 4.170 -0.001 0.000 0.289 156 I C 0.760 176.982 176.117 0.176 0.000 1.010 156 I CA -0.538 60.855 61.300 0.154 0.000 1.098 156 I CB 2.120 40.234 38.000 0.190 0.000 1.266 156 I HN 0.708 nan 8.210 nan 0.000 0.434 157 G N 3.688 112.546 108.800 0.095 0.000 2.630 157 G HA2 0.153 4.112 3.960 -0.001 0.000 0.223 157 G HA3 0.153 4.112 3.960 -0.001 0.000 0.223 157 G C -0.275 174.733 174.900 0.179 0.000 1.434 157 G CA -0.285 44.836 45.100 0.034 0.000 1.057 157 G HN 0.544 nan 8.290 nan 0.000 0.570 158 D N 1.298 121.762 120.400 0.107 0.000 2.688 158 D HA 0.033 4.673 4.640 -0.001 0.000 0.228 158 D C 1.150 177.502 176.300 0.087 0.000 1.116 158 D CA -0.154 53.925 54.000 0.131 0.000 1.023 158 D CB 0.071 40.893 40.800 0.037 0.000 1.100 158 D HN 0.428 nan 8.370 nan 0.000 0.487 159 N N 0.232 119.001 118.700 0.114 0.000 2.571 159 N HA -0.142 4.598 4.740 -0.001 0.000 0.189 159 N C 0.642 176.194 175.510 0.071 0.000 1.154 159 N CA 0.282 53.380 53.050 0.082 0.000 0.907 159 N CB 0.190 38.732 38.487 0.091 0.000 0.977 159 N HN 0.189 nan 8.380 nan 0.000 0.449 160 K N -0.379 120.068 120.400 0.078 0.000 2.397 160 K HA 0.208 4.528 4.320 -0.001 0.000 0.202 160 K C 0.444 177.067 176.600 0.038 0.000 1.022 160 K CA 0.301 56.625 56.287 0.062 0.000 1.141 160 K CB 0.349 32.894 32.500 0.076 0.000 0.857 160 K HN 0.287 nan 8.250 nan 0.000 0.514 161 G N 0.779 109.596 108.800 0.028 0.000 2.141 161 G HA2 -0.240 3.719 3.960 -0.001 0.000 0.242 161 G HA3 -0.240 3.719 3.960 -0.001 0.000 0.242 161 G C -0.050 174.849 174.900 -0.000 0.000 0.982 161 G CA 0.060 45.166 45.100 0.011 0.000 0.662 161 G HN 0.494 nan 8.290 nan 0.000 0.527 162 A N -0.879 121.940 122.820 -0.002 0.000 2.606 162 A HA 0.872 5.191 4.320 -0.001 0.000 0.293 162 A C -3.034 174.524 177.584 -0.043 0.000 1.082 162 A CA -1.171 50.855 52.037 -0.019 0.000 0.685 162 A CB 1.289 20.285 19.000 -0.007 0.000 1.284 162 A HN 0.084 nan 8.150 nan 0.000 0.408 163 P HA 0.241 nan 4.420 nan 0.000 0.262 163 P C -0.617 176.591 177.300 -0.152 0.000 1.182 163 P CA 1.174 64.153 63.100 -0.202 0.000 0.761 163 P CB -0.198 31.390 31.700 -0.187 0.000 0.795 164 Y N -0.112 120.073 120.300 -0.192 0.000 4.851 164 Y HA -0.277 4.272 4.550 -0.001 0.000 0.235 164 Y C 0.877 176.654 175.900 -0.205 0.000 0.998 164 Y CA 0.895 58.717 58.100 -0.464 0.000 1.980 164 Y CB -2.484 35.468 38.460 -0.847 0.000 1.561 164 Y HN 0.441 nan 8.280 nan 0.000 0.585 165 A N 0.779 123.628 122.820 0.049 0.000 2.506 165 A HA 0.681 5.001 4.320 -0.001 0.000 0.320 165 A C 0.371 178.038 177.584 0.137 0.000 1.424 165 A CA 0.558 52.647 52.037 0.087 0.000 1.044 165 A CB 0.679 19.708 19.000 0.049 0.000 1.140 165 A HN 0.439 nan 8.150 nan 0.000 0.538 166 S N 1.234 117.052 115.700 0.196 0.000 2.537 166 S HA 0.352 4.821 4.470 -0.001 0.000 0.271 166 S C -0.260 174.489 174.600 0.249 0.000 1.148 166 S CA -0.565 57.784 58.200 0.247 0.000 0.868 166 S CB 1.177 64.605 63.200 0.381 0.000 1.115 166 S HN 0.511 nan 8.310 nan 0.000 0.461 167 D N 2.188 122.734 120.400 0.244 0.000 2.350 167 D HA 0.015 4.654 4.640 -0.001 0.000 0.216 167 D C 0.381 176.846 176.300 0.274 0.000 0.968 167 D CA 1.065 55.218 54.000 0.256 0.000 0.894 167 D CB -0.140 40.806 40.800 0.244 0.000 0.909 167 D HN 0.538 nan 8.370 nan 0.000 0.520 168 N N -0.788 118.084 118.700 0.286 0.000 2.282 168 N HA 0.138 4.878 4.740 -0.001 0.000 0.240 168 N C -1.030 174.501 175.510 0.034 0.000 1.182 168 N CA -0.214 52.987 53.050 0.251 0.000 0.874 168 N CB 0.533 39.256 38.487 0.394 0.000 1.126 168 N HN -0.040 nan 8.380 nan 0.000 0.516 169 F N 0.342 120.225 119.950 -0.111 0.000 2.612 169 F HA 0.378 4.905 4.527 -0.001 0.000 0.332 169 F C -1.399 174.449 175.800 0.081 0.000 1.167 169 F CA -1.190 56.712 58.000 -0.164 0.000 0.970 169 F CB 0.869 39.687 39.000 -0.303 0.000 1.234 169 F HN -0.020 nan 8.300 nan 0.000 0.453 170 W N 7.319 128.467 121.300 -0.254 0.000 2.390 170 W HA 0.554 5.213 4.660 -0.001 0.000 0.312 170 W C -1.151 175.330 176.519 -0.065 0.000 1.123 170 W CA -0.236 57.065 57.345 -0.074 0.000 1.202 170 W CB 1.219 30.618 29.460 -0.101 0.000 1.251 170 W HN 0.482 nan 8.180 nan 0.000 0.511 171 Q N 5.996 125.370 119.800 -0.710 0.000 2.340 171 Q HA 0.210 4.550 4.340 -0.001 0.000 0.268 171 Q C 1.068 176.394 176.000 -1.123 0.000 1.031 171 Q CA -0.696 54.761 55.803 -0.578 0.000 0.804 171 Q CB 2.533 31.141 28.738 -0.216 0.000 1.286 171 Q HN 0.770 nan 8.270 nan 0.000 0.448 172 M N 1.142 120.328 119.600 -0.689 0.000 2.117 172 M HA 0.005 4.484 4.480 -0.001 0.000 0.262 172 M C 0.338 176.525 176.300 -0.189 0.000 1.065 172 M CA 2.051 57.117 55.300 -0.390 0.000 1.114 172 M CB 0.272 32.902 32.600 0.050 0.000 1.361 172 M HN 0.764 nan 8.290 nan 0.000 0.408 173 G N -1.538 107.155 108.800 -0.177 0.000 2.561 173 G HA2 0.141 4.100 3.960 -0.001 0.000 0.310 173 G HA3 0.141 4.100 3.960 -0.001 0.000 0.310 173 G C -0.976 173.854 174.900 -0.117 0.000 1.292 173 G CA -0.150 44.865 45.100 -0.141 0.000 0.811 173 G HN 0.116 nan 8.290 nan 0.000 0.482 174 D N 0.125 120.473 120.400 -0.086 0.000 2.218 174 D HA 0.039 4.678 4.640 -0.001 0.000 0.204 174 D C 1.619 177.899 176.300 -0.034 0.000 0.976 174 D CA 1.951 55.915 54.000 -0.059 0.000 0.853 174 D CB 0.050 40.821 40.800 -0.048 0.000 0.939 174 D HN 0.578 nan 8.370 nan 0.000 0.481 175 T N -3.223 111.317 114.554 -0.024 0.000 2.930 175 T HA 0.662 5.011 4.350 -0.001 0.000 0.290 175 T C 0.392 175.099 174.700 0.011 0.000 1.052 175 T CA -0.231 61.869 62.100 -0.001 0.000 1.017 175 T CB 2.883 71.755 68.868 0.007 0.000 1.137 175 T HN 0.230 nan 8.240 nan 0.000 0.511 176 G N 0.901 109.724 108.800 0.039 0.000 2.462 176 G HA2 0.205 4.164 3.960 -0.001 0.000 0.685 176 G HA3 0.205 4.164 3.960 -0.001 0.000 0.685 176 G C -3.344 171.607 174.900 0.085 0.000 1.295 176 G CA -1.035 44.104 45.100 0.065 0.000 0.941 176 G HN 0.801 nan 8.290 nan 0.000 0.554 177 P HA 0.408 nan 4.420 nan 0.000 0.264 177 P C 0.541 177.894 177.300 0.088 0.000 1.183 177 P CA 0.721 63.885 63.100 0.107 0.000 0.763 177 P CB 0.258 32.013 31.700 0.091 0.000 0.807 178 C N 1.230 120.580 119.300 0.082 0.000 3.321 178 C HA 0.997 5.456 4.460 -0.001 0.000 0.329 178 C C -0.182 174.736 174.990 -0.120 0.000 1.394 178 C CA -0.204 58.815 59.018 0.002 0.000 1.291 178 C CB 1.397 29.164 27.740 0.046 0.000 1.606 178 C HN 0.803 nan 8.230 nan 0.000 0.463 179 G N 0.052 108.502 108.800 -0.583 0.000 2.356 179 G HA2 0.677 4.637 3.960 -0.001 0.000 0.294 179 G HA3 0.677 4.637 3.960 -0.001 0.000 0.294 179 G C -3.622 170.768 174.900 -0.850 0.000 1.423 179 G CA -0.614 44.127 45.100 -0.598 0.000 0.806 179 G HN 0.699 nan 8.290 nan 0.000 0.527 180 P HA 0.418 nan 4.420 nan 0.000 0.269 180 P C 0.241 177.533 177.300 -0.014 0.000 1.215 180 P CA -0.021 63.066 63.100 -0.022 0.000 0.780 180 P CB 0.811 32.765 31.700 0.424 0.000 0.898 181 C N -0.957 118.340 119.300 -0.004 0.000 3.171 181 C HA 0.867 5.326 4.460 -0.001 0.000 0.308 181 C C -0.372 174.640 174.990 0.036 0.000 1.334 181 C CA -0.637 58.294 59.018 -0.145 0.000 1.473 181 C CB 1.305 28.968 27.740 -0.130 0.000 1.866 181 C HN 0.610 nan 8.230 nan 0.000 0.465 182 T N 0.841 115.367 114.554 -0.046 0.000 2.861 182 T HA 0.626 4.976 4.350 -0.001 0.000 0.287 182 T C -1.081 173.705 174.700 0.144 0.000 1.003 182 T CA -0.042 62.173 62.100 0.191 0.000 0.977 182 T CB 1.106 70.236 68.868 0.437 0.000 0.996 182 T HN 0.869 nan 8.240 nan 0.000 0.448 183 E N 3.651 123.973 120.200 0.203 0.000 2.256 183 E HA 0.514 4.863 4.350 -0.001 0.000 0.267 183 E C -0.692 176.012 176.600 0.174 0.000 0.892 183 E CA -0.912 55.576 56.400 0.146 0.000 0.775 183 E CB 2.470 32.251 29.700 0.136 0.000 1.207 183 E HN 0.567 nan 8.360 nan 0.000 0.420 184 I N 2.477 123.103 120.570 0.093 0.000 2.354 184 I HA 0.339 4.509 4.170 -0.001 0.000 0.292 184 I C -0.821 175.345 176.117 0.083 0.000 0.989 184 I CA -0.574 60.823 61.300 0.163 0.000 1.188 184 I CB 0.558 38.707 38.000 0.249 0.000 1.342 184 I HN 0.310 nan 8.210 nan 0.000 0.457 185 F N 5.306 125.375 119.950 0.197 0.000 2.492 185 F HA 0.429 4.956 4.527 -0.001 0.000 0.327 185 F C -0.402 175.581 175.800 0.305 0.000 1.079 185 F CA -0.750 57.383 58.000 0.222 0.000 0.967 185 F CB 1.454 40.556 39.000 0.169 0.000 1.169 185 F HN 0.280 nan 8.300 nan 0.000 0.472 186 Y N 1.986 122.446 120.300 0.267 0.000 2.341 186 Y HA 0.334 4.884 4.550 -0.001 0.000 0.338 186 Y C -0.585 175.336 175.900 0.035 0.000 0.965 186 Y CA -1.201 56.976 58.100 0.129 0.000 1.108 186 Y CB 1.014 39.441 38.460 -0.054 0.000 1.180 186 Y HN 0.550 nan 8.280 nan 0.000 0.458 187 D N 4.407 124.495 120.400 -0.519 0.000 2.352 187 D HA 0.058 4.698 4.640 -0.001 0.000 0.245 187 D C 0.724 176.582 176.300 -0.736 0.000 1.224 187 D CA 0.483 54.085 54.000 -0.663 0.000 0.879 187 D CB 0.361 40.881 40.800 -0.468 0.000 1.057 187 D HN 0.748 nan 8.370 nan 0.000 0.491 188 H N 3.037 121.887 119.070 -0.366 0.000 2.546 188 H HA 0.185 4.740 4.556 -0.001 0.000 0.277 188 H C 1.127 176.397 175.328 -0.096 0.000 1.004 188 H CA 1.035 57.026 56.048 -0.095 0.000 1.231 188 H CB 0.422 30.175 29.762 -0.015 0.000 1.382 188 H HN 0.654 nan 8.280 nan 0.000 0.580 189 G N 1.251 109.952 108.800 -0.164 0.000 2.484 189 G HA2 -0.199 3.760 3.960 -0.001 0.000 0.685 189 G HA3 -0.199 3.760 3.960 -0.001 0.000 0.685 189 G C 0.042 174.871 174.900 -0.118 0.000 1.294 189 G CA -0.125 44.951 45.100 -0.041 0.000 0.879 189 G HN 0.263 nan 8.290 nan 0.000 0.646 190 D N -0.560 119.851 120.400 0.017 0.000 2.378 190 D HA -0.092 4.547 4.640 -0.001 0.000 0.227 190 D C 1.515 177.845 176.300 0.049 0.000 1.012 190 D CA 1.577 55.575 54.000 -0.002 0.000 0.905 190 D CB -0.449 40.370 40.800 0.031 0.000 0.895 190 D HN 0.813 nan 8.370 nan 0.000 0.532 191 H N -0.418 118.658 119.070 0.009 0.000 2.551 191 H HA 0.139 4.695 4.556 -0.001 0.000 0.266 191 H C 0.215 175.573 175.328 0.050 0.000 0.977 191 H CA -0.224 55.844 56.048 0.032 0.000 1.163 191 H CB 0.132 29.914 29.762 0.033 0.000 1.381 191 H HN 0.092 nan 8.280 nan 0.000 0.581 192 I N 0.859 121.213 120.570 -0.361 0.000 2.460 192 I HA 0.096 4.266 4.170 -0.001 0.000 0.298 192 I C -0.117 175.986 176.117 -0.025 0.000 0.989 192 I CA -1.412 59.768 61.300 -0.201 0.000 1.173 192 I CB 1.210 39.028 38.000 -0.303 0.000 1.338 192 I HN 0.166 nan 8.210 nan 0.000 0.456 193 W N 5.774 127.029 121.300 -0.076 0.000 2.190 193 W HA 0.515 5.174 4.660 -0.001 0.000 0.330 193 W C 0.485 176.997 176.519 -0.012 0.000 1.299 193 W CA 1.216 58.544 57.345 -0.030 0.000 1.215 193 W CB 0.875 30.328 29.460 -0.012 0.000 1.147 193 W HN 0.753 nan 8.180 nan 0.000 0.563 194 G N 2.688 110.987 108.800 -0.835 0.000 2.321 194 G HA2 0.409 4.368 3.960 -0.001 0.000 0.339 194 G HA3 0.409 4.368 3.960 -0.001 0.000 0.339 194 G C -0.916 173.722 174.900 -0.437 0.000 1.518 194 G CA -0.534 44.126 45.100 -0.734 0.000 0.994 194 G HN 1.035 nan 8.290 nan 0.000 0.668 195 G N -0.005 108.555 108.800 -0.399 0.000 2.644 195 G HA2 0.918 4.877 3.960 -0.001 0.000 0.307 195 G HA3 0.918 4.877 3.960 -0.001 0.000 0.307 195 G C -2.691 171.746 174.900 -0.771 0.000 1.250 195 G CA -1.352 43.489 45.100 -0.431 0.000 0.996 195 G HN 0.617 nan 8.290 nan 0.000 0.489 196 P HA 0.255 nan 4.420 nan 0.000 0.274 196 P C -2.669 174.100 177.300 -0.886 0.000 1.246 196 P CA -1.327 60.750 63.100 -1.706 0.000 0.795 196 P CB 0.256 30.767 31.700 -1.982 0.000 1.006 197 P HA -0.041 nan 4.420 nan 0.000 0.265 197 P C 1.141 178.225 177.300 -0.359 0.000 1.187 197 P CA 1.418 64.158 63.100 -0.600 0.000 0.766 197 P CB -0.310 30.870 31.700 -0.865 0.000 0.820 198 G N 1.283 109.959 108.800 -0.206 0.000 2.253 198 G HA2 -0.253 3.707 3.960 -0.001 0.000 0.251 198 G HA3 -0.253 3.707 3.960 -0.001 0.000 0.251 198 G C 0.410 175.235 174.900 -0.125 0.000 0.998 198 G CA 0.420 45.447 45.100 -0.121 0.000 0.621 198 G HN 0.886 nan 8.290 nan 0.000 0.524 199 S N 0.648 116.232 115.700 -0.194 0.000 2.645 199 S HA 0.651 5.121 4.470 -0.001 0.000 0.266 199 S C -0.813 173.715 174.600 -0.120 0.000 1.258 199 S CA -0.410 57.685 58.200 -0.175 0.000 0.990 199 S CB 2.090 65.128 63.200 -0.270 0.000 0.967 199 S HN 0.003 nan 8.310 nan 0.000 0.556 200 P HA -0.017 nan 4.420 nan 0.000 0.220 200 P C 0.370 177.661 177.300 -0.014 0.000 1.148 200 P CA 1.122 64.203 63.100 -0.032 0.000 0.803 200 P CB -0.029 31.662 31.700 -0.015 0.000 0.782 201 E N -0.561 119.570 120.200 -0.115 0.000 2.437 201 E HA -0.005 4.344 4.350 -0.001 0.000 0.195 201 E C 1.268 177.754 176.600 -0.189 0.000 1.029 201 E CA -0.084 56.202 56.400 -0.190 0.000 0.948 201 E CB -0.118 29.210 29.700 -0.620 0.000 1.082 201 E HN 0.518 nan 8.360 nan 0.000 0.456 202 E N 0.775 120.903 120.200 -0.120 0.000 2.209 202 E HA -0.252 4.097 4.350 -0.001 0.000 0.196 202 E C 1.278 177.889 176.600 0.019 0.000 0.993 202 E CA 1.308 57.636 56.400 -0.121 0.000 0.819 202 E CB -0.054 29.574 29.700 -0.119 0.000 0.745 202 E HN 0.031 nan 8.360 nan 0.000 0.477 203 D N 0.992 121.459 120.400 0.112 0.000 2.363 203 D HA 0.050 4.690 4.640 -0.001 0.000 0.220 203 D C 0.783 177.243 176.300 0.266 0.000 0.994 203 D CA 0.718 54.832 54.000 0.191 0.000 0.890 203 D CB -0.080 40.835 40.800 0.192 0.000 0.906 203 D HN 0.293 nan 8.370 nan 0.000 0.530 204 G N -0.293 108.695 108.800 0.315 0.000 2.667 204 G HA2 -0.036 3.924 3.960 -0.001 0.000 0.250 204 G HA3 -0.036 3.924 3.960 -0.001 0.000 0.250 204 G C 0.434 175.465 174.900 0.219 0.000 1.212 204 G CA -0.403 44.938 45.100 0.402 0.000 0.874 204 G HN 0.067 nan 8.290 nan 0.000 0.561 205 D N -0.767 119.745 120.400 0.186 0.000 2.328 205 D HA 0.013 4.652 4.640 -0.001 0.000 0.226 205 D C 2.050 178.364 176.300 0.023 0.000 1.066 205 D CA -0.031 54.013 54.000 0.074 0.000 0.861 205 D CB 0.345 41.157 40.800 0.021 0.000 0.912 205 D HN 0.491 nan 8.370 nan 0.000 0.521 206 R N -0.176 120.337 120.500 0.022 0.000 2.055 206 R HA -0.081 4.259 4.340 -0.001 0.000 0.228 206 R C 0.097 176.309 176.300 -0.146 0.000 1.143 206 R CA 0.816 56.843 56.100 -0.122 0.000 0.945 206 R CB 0.091 30.246 30.300 -0.242 0.000 0.841 206 R HN 0.040 nan 8.270 nan 0.000 0.429 207 Y N 1.731 122.011 120.300 -0.035 0.000 2.518 207 Y HA 0.307 4.856 4.550 -0.001 0.000 0.344 207 Y C -0.251 175.787 175.900 0.229 0.000 0.982 207 Y CA -0.852 57.245 58.100 -0.004 0.000 1.234 207 Y CB 0.889 39.182 38.460 -0.278 0.000 1.114 207 Y HN 0.010 nan 8.280 nan 0.000 0.515 208 I N 3.060 123.864 120.570 0.390 0.000 2.353 208 I HA 0.089 4.258 4.170 -0.001 0.000 0.293 208 I C 0.470 176.652 176.117 0.109 0.000 0.992 208 I CA -0.814 60.647 61.300 0.267 0.000 1.268 208 I CB 1.397 39.538 38.000 0.235 0.000 1.387 208 I HN 0.625 nan 8.210 nan 0.000 0.478 209 E N 6.269 126.342 120.200 -0.210 0.000 2.292 209 E HA 0.037 4.387 4.350 -0.001 0.000 0.265 209 E C 0.893 177.280 176.600 -0.355 0.000 1.093 209 E CA -0.083 55.839 56.400 -0.797 0.000 0.922 209 E CB 0.571 29.878 29.700 -0.654 0.000 1.001 209 E HN 0.637 nan 8.360 nan 0.000 0.444 210 I N 2.942 123.366 120.570 -0.243 0.000 2.810 210 I HA 0.294 4.463 4.170 -0.001 0.000 0.262 210 I C 0.295 176.413 176.117 0.002 0.000 1.131 210 I CA -0.202 61.052 61.300 -0.077 0.000 1.453 210 I CB 0.368 38.382 38.000 0.023 0.000 1.161 210 I HN 0.347 nan 8.210 nan 0.000 0.444 211 W N 3.052 124.267 121.300 -0.141 0.000 2.830 211 W HA 0.484 5.144 4.660 -0.001 0.000 0.335 211 W C -1.555 174.906 176.519 -0.098 0.000 1.043 211 W CA -1.506 55.790 57.345 -0.081 0.000 1.239 211 W CB 1.325 30.802 29.460 0.030 0.000 1.378 211 W HN -0.075 nan 8.180 nan 0.000 0.456 212 N N 4.729 123.592 118.700 0.271 0.000 2.419 212 N HA 0.498 5.238 4.740 -0.001 0.000 0.277 212 N C -1.176 174.303 175.510 -0.052 0.000 1.006 212 N CA -0.190 52.876 53.050 0.028 0.000 0.923 212 N CB 0.875 39.299 38.487 -0.105 0.000 1.140 212 N HN 0.333 nan 8.380 nan 0.000 0.488 213 I N 3.241 123.688 120.570 -0.204 0.000 2.382 213 I HA 0.281 4.451 4.170 -0.001 0.000 0.285 213 I C -0.580 175.158 176.117 -0.633 0.000 1.007 213 I CA -0.967 60.106 61.300 -0.379 0.000 1.142 213 I CB 1.538 39.299 38.000 -0.398 0.000 1.289 213 I HN 0.111 nan 8.210 nan 0.000 0.453 214 V N 6.552 126.143 119.914 -0.538 0.000 2.394 214 V HA 0.318 4.437 4.120 -0.001 0.000 0.282 214 V C -0.367 175.457 176.094 -0.450 0.000 1.031 214 V CA -0.505 61.496 62.300 -0.498 0.000 0.881 214 V CB 1.111 32.754 31.823 -0.299 0.000 0.982 214 V HN 0.350 nan 8.190 nan 0.000 0.451 215 F N 4.821 124.742 119.950 -0.048 0.000 2.406 215 F HA 0.439 4.966 4.527 -0.001 0.000 0.358 215 F C 0.583 176.431 175.800 0.081 0.000 1.161 215 F CA -1.089 56.922 58.000 0.017 0.000 1.185 215 F CB 0.270 39.210 39.000 -0.100 0.000 1.421 215 F HN 0.263 nan 8.300 nan 0.000 0.576 216 M N 3.609 123.340 119.600 0.220 0.000 2.268 216 M HA 0.043 4.523 4.480 -0.001 0.000 0.349 216 M C 0.820 177.170 176.300 0.083 0.000 1.485 216 M CA 0.728 56.075 55.300 0.077 0.000 1.094 216 M CB 0.835 33.419 32.600 -0.026 0.000 1.843 216 M HN 0.612 nan 8.290 nan 0.000 0.460 217 Q N 2.116 121.872 119.800 -0.072 0.000 2.279 217 Q HA 0.297 4.637 4.340 -0.001 0.000 0.261 217 Q C -0.655 174.993 176.000 -0.587 0.000 0.796 217 Q CA 0.694 56.268 55.803 -0.383 0.000 0.971 217 Q CB 1.122 29.473 28.738 -0.645 0.000 1.179 217 Q HN 0.580 nan 8.270 nan 0.000 0.505 218 F N 0.438 120.440 119.950 0.088 0.000 2.603 218 F HA 0.417 4.943 4.527 -0.001 0.000 0.317 218 F C 0.060 175.897 175.800 0.061 0.000 1.066 218 F CA -1.391 56.654 58.000 0.074 0.000 0.941 218 F CB 1.091 40.134 39.000 0.071 0.000 1.291 218 F HN -0.241 nan 8.300 nan 0.000 0.472 219 N N 1.391 120.252 118.700 0.269 0.000 2.476 219 N HA 0.255 4.994 4.740 -0.001 0.000 0.257 219 N C -0.936 174.651 175.510 0.128 0.000 0.970 219 N CA -0.608 52.542 53.050 0.167 0.000 0.938 219 N CB 0.966 39.530 38.487 0.127 0.000 1.144 219 N HN 0.611 nan 8.380 nan 0.000 0.500 220 R N 2.263 122.817 120.500 0.091 0.000 2.438 220 R HA 0.160 4.500 4.340 -0.001 0.000 0.287 220 R C -0.330 175.982 176.300 0.022 0.000 1.077 220 R CA -0.270 55.848 56.100 0.030 0.000 1.034 220 R CB 0.449 30.758 30.300 0.014 0.000 0.993 220 R HN 0.552 nan 8.270 nan 0.000 0.459 221 Q N 2.001 121.804 119.800 0.005 0.000 2.193 221 Q HA 0.239 4.578 4.340 -0.001 0.000 0.246 221 Q C 0.671 176.669 176.000 -0.003 0.000 0.959 221 Q CA -0.025 55.782 55.803 0.007 0.000 0.904 221 Q CB 1.570 30.313 28.738 0.009 0.000 1.238 221 Q HN 0.806 nan 8.270 nan 0.000 0.469 222 A N 1.421 124.240 122.820 -0.002 0.000 1.972 222 A HA -0.211 4.109 4.320 -0.001 0.000 0.219 222 A C 1.156 178.736 177.584 -0.008 0.000 1.169 222 A CA 2.073 54.106 52.037 -0.007 0.000 0.635 222 A CB -0.467 18.530 19.000 -0.005 0.000 0.810 222 A HN 0.788 nan 8.150 nan 0.000 0.446 223 D N -2.396 118.000 120.400 -0.005 0.000 2.363 223 D HA 0.266 4.905 4.640 -0.001 0.000 0.220 223 D C 1.201 177.497 176.300 -0.008 0.000 0.994 223 D CA 1.066 55.063 54.000 -0.005 0.000 0.890 223 D CB -0.469 40.330 40.800 -0.002 0.000 0.906 223 D HN 0.788 nan 8.370 nan 0.000 0.530 224 G N -0.294 108.498 108.800 -0.013 0.000 2.179 224 G HA2 -0.245 3.715 3.960 -0.001 0.000 0.220 224 G HA3 -0.245 3.715 3.960 -0.001 0.000 0.220 224 G C 0.481 175.361 174.900 -0.034 0.000 0.990 224 G CA 0.269 45.357 45.100 -0.019 0.000 0.646 224 G HN 0.776 nan 8.290 nan 0.000 0.517 225 T N -0.472 114.064 114.554 -0.030 0.000 2.899 225 T HA 0.681 5.030 4.350 -0.001 0.000 0.295 225 T C 0.444 175.095 174.700 -0.082 0.000 1.033 225 T CA -0.371 61.703 62.100 -0.043 0.000 1.084 225 T CB 1.483 70.344 68.868 -0.012 0.000 0.979 225 T HN 0.131 nan 8.240 nan 0.000 0.532 226 M N 2.587 122.100 119.600 -0.145 0.000 2.072 226 M HA 0.360 4.839 4.480 -0.001 0.000 0.331 226 M C -0.236 176.079 176.300 0.025 0.000 1.004 226 M CA -0.289 54.885 55.300 -0.211 0.000 0.952 226 M CB 0.973 33.093 32.600 -0.801 0.000 1.511 226 M HN 0.774 nan 8.290 nan 0.000 0.422 227 E N 4.391 124.676 120.200 0.142 0.000 2.174 227 E HA 0.385 4.734 4.350 -0.001 0.000 0.282 227 E C -2.294 174.489 176.600 0.305 0.000 0.992 227 E CA -1.812 54.704 56.400 0.193 0.000 0.803 227 E CB 1.118 30.888 29.700 0.117 0.000 1.090 227 E HN 0.281 nan 8.360 nan 0.000 0.396 228 P HA -0.052 nan 4.420 nan 0.000 0.265 228 P C -0.488 176.861 177.300 0.082 0.000 1.193 228 P CA 0.285 63.482 63.100 0.160 0.000 0.765 228 P CB 0.452 32.211 31.700 0.099 0.000 0.823 229 L N 5.965 127.202 121.223 0.023 0.000 2.452 229 L HA 0.120 4.460 4.340 -0.001 0.000 0.267 229 L C -0.930 175.946 176.870 0.010 0.000 1.188 229 L CA -1.434 53.431 54.840 0.041 0.000 0.821 229 L CB 0.025 42.120 42.059 0.060 0.000 1.102 229 L HN 0.349 nan 8.230 nan 0.000 0.470 230 P HA -0.100 nan 4.420 nan 0.000 0.215 230 P C -0.492 176.792 177.300 -0.026 0.000 1.153 230 P CA 1.463 64.564 63.100 0.000 0.000 0.853 230 P CB 0.239 31.943 31.700 0.006 0.000 0.788 231 K N -0.760 119.627 120.400 -0.022 0.000 2.463 231 K HA 0.374 4.693 4.320 -0.001 0.000 0.255 231 K C -2.757 173.795 176.600 -0.080 0.000 0.942 231 K CA -2.380 53.870 56.287 -0.063 0.000 0.814 231 K CB 1.714 34.189 32.500 -0.042 0.000 1.122 231 K HN -0.157 nan 8.250 nan 0.000 0.425 232 P HA 0.021 nan 4.420 nan 0.000 0.264 232 P C -0.831 176.346 177.300 -0.204 0.000 1.183 232 P CA 0.277 63.182 63.100 -0.325 0.000 0.763 232 P CB 0.789 31.972 31.700 -0.862 0.000 0.807 233 S N 0.790 116.594 115.700 0.175 0.000 2.697 233 S HA 0.633 5.103 4.470 -0.001 0.000 0.289 233 S C -0.888 174.015 174.600 0.505 0.000 1.149 233 S CA -0.642 57.767 58.200 0.348 0.000 0.850 233 S CB 1.473 64.990 63.200 0.528 0.000 1.151 233 S HN 0.106 nan 8.310 nan 0.000 0.491 234 V N 1.994 122.145 119.914 0.395 0.000 2.540 234 V HA 0.586 4.705 4.120 -0.001 0.000 0.302 234 V C -1.243 175.018 176.094 0.278 0.000 1.035 234 V CA -0.619 61.846 62.300 0.275 0.000 0.873 234 V CB 1.708 33.633 31.823 0.171 0.000 0.992 234 V HN 0.913 nan 8.190 nan 0.000 0.428 235 D N 2.974 123.429 120.400 0.092 0.000 2.620 235 D HA 0.584 5.223 4.640 -0.001 0.000 0.252 235 D C -0.333 175.881 176.300 -0.142 0.000 1.207 235 D CA -0.132 53.924 54.000 0.094 0.000 0.884 235 D CB 2.040 42.767 40.800 -0.121 0.000 1.262 235 D HN 0.721 nan 8.370 nan 0.000 0.552 236 T N 0.553 114.969 114.554 -0.229 0.000 2.924 236 T HA 0.872 5.221 4.350 -0.001 0.000 0.291 236 T C -0.031 174.610 174.700 -0.098 0.000 1.045 236 T CA -0.818 61.215 62.100 -0.111 0.000 1.015 236 T CB 1.729 70.662 68.868 0.108 0.000 1.103 236 T HN 0.477 nan 8.240 nan 0.000 0.496 237 G N 1.727 110.548 108.800 0.036 0.000 2.739 237 G HA2 0.559 4.518 3.960 -0.001 0.000 0.292 237 G HA3 0.559 4.518 3.960 -0.001 0.000 0.292 237 G C -1.379 173.429 174.900 -0.153 0.000 1.444 237 G CA -0.857 44.178 45.100 -0.108 0.000 1.144 237 G HN 1.007 nan 8.290 nan 0.000 0.550 238 M N 2.987 122.286 119.600 -0.502 0.000 2.321 238 M HA 0.667 5.146 4.480 -0.001 0.000 0.315 238 M C 0.417 176.486 176.300 -0.385 0.000 1.052 238 M CA -0.588 54.362 55.300 -0.583 0.000 0.936 238 M CB 1.724 33.613 32.600 -1.185 0.000 1.639 238 M HN 0.619 nan 8.290 nan 0.000 0.433 239 G N 4.002 112.660 108.800 -0.236 0.000 2.335 239 G HA2 0.243 4.203 3.960 -0.001 0.000 0.268 239 G HA3 0.243 4.203 3.960 -0.001 0.000 0.268 239 G C 0.378 175.176 174.900 -0.170 0.000 1.228 239 G CA -0.514 44.505 45.100 -0.136 0.000 0.968 239 G HN 0.883 nan 8.290 nan 0.000 0.459 240 L N 2.660 123.799 121.223 -0.139 0.000 2.042 240 L HA -0.071 4.268 4.340 -0.001 0.000 0.210 240 L C 2.455 179.266 176.870 -0.098 0.000 1.076 240 L CA 2.135 56.879 54.840 -0.161 0.000 0.749 240 L CB -0.383 41.590 42.059 -0.143 0.000 0.893 240 L HN 0.582 nan 8.230 nan 0.000 0.432 241 E N -0.425 119.769 120.200 -0.010 0.000 2.106 241 E HA -0.149 4.200 4.350 -0.001 0.000 0.192 241 E C 2.294 178.875 176.600 -0.031 0.000 0.984 241 E CA 1.306 57.732 56.400 0.043 0.000 0.806 241 E CB -0.218 29.627 29.700 0.241 0.000 0.750 241 E HN 0.460 nan 8.360 nan 0.000 0.458 242 R N -0.094 120.356 120.500 -0.083 0.000 2.075 242 R HA -0.035 4.304 4.340 -0.001 0.000 0.232 242 R C 2.272 178.503 176.300 -0.115 0.000 1.126 242 R CA 1.021 57.059 56.100 -0.104 0.000 0.963 242 R CB -0.354 29.863 30.300 -0.137 0.000 0.858 242 R HN 0.153 nan 8.270 nan 0.000 0.435 243 I N 0.967 121.437 120.570 -0.167 0.000 2.439 243 I HA -0.116 4.054 4.170 -0.001 0.000 0.251 243 I C 2.076 178.027 176.117 -0.276 0.000 1.139 243 I CA 0.949 62.109 61.300 -0.234 0.000 1.438 243 I CB -0.250 37.599 38.000 -0.252 0.000 1.085 243 I HN 0.098 nan 8.210 nan 0.000 0.427 244 A N 0.507 123.200 122.820 -0.211 0.000 1.902 244 A HA -0.115 4.204 4.320 -0.001 0.000 0.217 244 A C 2.513 180.003 177.584 -0.156 0.000 1.181 244 A CA 1.806 53.729 52.037 -0.189 0.000 0.623 244 A CB -1.262 17.669 19.000 -0.116 0.000 0.818 244 A HN 0.510 nan 8.150 nan 0.000 0.443 245 A N -0.477 122.283 122.820 -0.099 0.000 1.877 245 A HA -0.023 4.297 4.320 -0.001 0.000 0.216 245 A C 2.244 179.796 177.584 -0.054 0.000 1.186 245 A CA 1.860 53.873 52.037 -0.040 0.000 0.620 245 A CB -1.056 17.943 19.000 -0.002 0.000 0.822 245 A HN 0.405 nan 8.150 nan 0.000 0.443 246 V N 0.144 119.971 119.914 -0.145 0.000 2.255 246 V HA -0.290 3.830 4.120 -0.001 0.000 0.247 246 V C 2.560 178.379 176.094 -0.458 0.000 1.051 246 V CA 2.153 64.218 62.300 -0.392 0.000 1.018 246 V CB -0.817 30.572 31.823 -0.724 0.000 0.641 246 V HN 0.576 nan 8.190 nan 0.000 0.445 247 L N -0.655 120.295 121.223 -0.454 0.000 2.201 247 L HA -0.169 4.171 4.340 -0.001 0.000 0.212 247 L C 2.316 178.842 176.870 -0.573 0.000 1.105 247 L CA 1.327 55.859 54.840 -0.514 0.000 0.775 247 L CB -0.394 41.376 42.059 -0.481 0.000 0.913 247 L HN 0.418 nan 8.230 nan 0.000 0.440 248 Q N -1.196 118.379 119.800 -0.374 0.000 2.280 248 Q HA 0.034 4.373 4.340 -0.001 0.000 0.201 248 Q C -0.436 175.517 176.000 -0.077 0.000 0.890 248 Q CA -0.096 55.589 55.803 -0.197 0.000 0.947 248 Q CB 0.313 29.005 28.738 -0.077 0.000 1.081 248 Q HN 0.481 nan 8.270 nan 0.000 0.502 249 H N -2.029 117.039 119.070 -0.004 0.000 2.839 249 H HA -0.149 4.407 4.556 -0.001 0.000 0.298 249 H C -0.433 174.941 175.328 0.077 0.000 1.224 249 H CA 0.464 56.537 56.048 0.041 0.000 1.144 249 H CB -2.259 27.519 29.762 0.026 0.000 1.372 249 H HN 0.209 nan 8.280 nan 0.000 0.408 250 V N -4.045 115.952 119.914 0.140 0.000 3.158 250 V HA 0.475 4.595 4.120 -0.001 0.000 0.315 250 V C 0.716 176.900 176.094 0.150 0.000 1.148 250 V CA -0.326 62.054 62.300 0.134 0.000 1.042 250 V CB 2.443 34.314 31.823 0.080 0.000 1.101 250 V HN 0.257 nan 8.190 nan 0.000 0.448 251 N N -0.039 118.694 118.700 0.055 0.000 2.407 251 N HA 0.151 4.891 4.740 -0.001 0.000 0.182 251 N C 0.619 175.944 175.510 -0.309 0.000 1.079 251 N CA 0.419 53.351 53.050 -0.197 0.000 0.882 251 N CB 0.615 39.046 38.487 -0.093 0.000 1.106 251 N HN 0.692 nan 8.380 nan 0.000 0.461 252 S N 0.073 115.708 115.700 -0.109 0.000 2.525 252 S HA 0.259 4.728 4.470 -0.001 0.000 0.290 252 S C 0.645 175.203 174.600 -0.069 0.000 1.152 252 S CA -0.695 57.459 58.200 -0.077 0.000 1.072 252 S CB 0.806 64.022 63.200 0.026 0.000 1.027 252 S HN 0.054 nan 8.310 nan 0.000 0.500 253 N N 2.461 121.067 118.700 -0.156 0.000 2.192 253 N HA -0.101 4.638 4.740 -0.001 0.000 0.188 253 N C 0.665 176.044 175.510 -0.217 0.000 1.013 253 N CA 1.567 54.496 53.050 -0.201 0.000 0.863 253 N CB -0.488 37.781 38.487 -0.364 0.000 0.990 253 N HN 0.710 nan 8.380 nan 0.000 0.430 254 Y N 0.323 120.563 120.300 -0.100 0.000 2.578 254 Y HA 0.051 4.600 4.550 -0.001 0.000 0.297 254 Y C 1.088 177.015 175.900 0.046 0.000 1.176 254 Y CA 0.335 58.354 58.100 -0.136 0.000 1.315 254 Y CB 0.225 38.545 38.460 -0.234 0.000 1.031 254 Y HN 0.002 nan 8.280 nan 0.000 0.524 255 D N 0.285 120.770 120.400 0.142 0.000 2.349 255 D HA 0.092 4.731 4.640 -0.001 0.000 0.214 255 D C 0.835 177.198 176.300 0.105 0.000 1.063 255 D CA 0.149 54.219 54.000 0.117 0.000 0.847 255 D CB 0.045 40.893 40.800 0.080 0.000 0.933 255 D HN 0.385 nan 8.370 nan 0.000 0.513 256 I N -0.371 120.272 120.570 0.120 0.000 3.004 256 I HA 0.030 4.200 4.170 -0.001 0.000 0.287 256 I C 1.516 177.685 176.117 0.086 0.000 1.144 256 I CA -0.643 60.707 61.300 0.084 0.000 1.353 256 I CB 0.885 38.926 38.000 0.069 0.000 1.417 256 I HN -0.290 nan 8.210 nan 0.000 0.602 257 D N 3.472 123.893 120.400 0.035 0.000 2.116 257 D HA -0.308 4.332 4.640 -0.001 0.000 0.193 257 D C 1.908 178.212 176.300 0.006 0.000 0.998 257 D CA 1.889 55.901 54.000 0.020 0.000 0.836 257 D CB -0.483 40.316 40.800 -0.002 0.000 0.951 257 D HN 0.784 nan 8.370 nan 0.000 0.449 258 L N -1.152 120.049 121.223 -0.037 0.000 1.990 258 L HA -0.183 4.156 4.340 -0.001 0.000 0.213 258 L C 2.594 179.371 176.870 -0.155 0.000 1.072 258 L CA 1.588 56.344 54.840 -0.141 0.000 0.755 258 L CB -0.329 41.579 42.059 -0.252 0.000 0.889 258 L HN -0.083 nan 8.230 nan 0.000 0.432 259 F N -0.603 119.352 119.950 0.008 0.000 2.367 259 F HA -0.060 4.467 4.527 -0.001 0.000 0.298 259 F C 2.613 178.454 175.800 0.068 0.000 1.094 259 F CA 0.646 58.678 58.000 0.053 0.000 1.409 259 F CB -0.087 38.968 39.000 0.091 0.000 1.064 259 F HN -0.056 nan 8.300 nan 0.000 0.528 260 R N -0.361 120.266 120.500 0.211 0.000 2.081 260 R HA -0.122 4.217 4.340 -0.001 0.000 0.235 260 R C 2.079 178.432 176.300 0.089 0.000 1.131 260 R CA 1.963 58.144 56.100 0.135 0.000 0.960 260 R CB -0.870 29.485 30.300 0.092 0.000 0.856 260 R HN 0.174 nan 8.270 nan 0.000 0.436 261 T N 1.543 116.131 114.554 0.055 0.000 2.737 261 T HA -0.116 4.234 4.350 -0.001 0.000 0.265 261 T C 1.685 176.402 174.700 0.027 0.000 1.038 261 T CA 0.901 63.015 62.100 0.024 0.000 1.144 261 T CB -0.200 68.665 68.868 -0.005 0.000 0.866 261 T HN 0.034 nan 8.240 nan 0.000 0.434 262 L N 0.951 122.193 121.223 0.033 0.000 2.046 262 L HA 0.085 4.425 4.340 -0.001 0.000 0.208 262 L C 2.144 179.072 176.870 0.097 0.000 1.077 262 L CA 1.438 56.304 54.840 0.044 0.000 0.747 262 L CB -0.667 41.404 42.059 0.020 0.000 0.896 262 L HN 0.276 nan 8.230 nan 0.000 0.432 263 I N -1.143 119.514 120.570 0.145 0.000 2.286 263 I HA -0.326 3.843 4.170 -0.001 0.000 0.248 263 I C 2.453 178.605 176.117 0.058 0.000 1.115 263 I CA 1.039 62.408 61.300 0.115 0.000 1.392 263 I CB -0.251 37.824 38.000 0.126 0.000 1.065 263 I HN 0.395 nan 8.210 nan 0.000 0.418 264 Q N 0.451 120.280 119.800 0.049 0.000 2.096 264 Q HA -0.215 4.125 4.340 -0.001 0.000 0.204 264 Q C 2.457 178.466 176.000 0.016 0.000 0.982 264 Q CA 1.818 57.636 55.803 0.025 0.000 0.850 264 Q CB -0.270 28.480 28.738 0.020 0.000 0.901 264 Q HN 0.602 nan 8.270 nan 0.000 0.422 265 A N 0.120 122.952 122.820 0.020 0.000 1.930 265 A HA -0.116 4.204 4.320 -0.001 0.000 0.217 265 A C 2.289 179.888 177.584 0.024 0.000 1.175 265 A CA 1.141 53.185 52.037 0.011 0.000 0.627 265 A CB -0.517 18.484 19.000 0.001 0.000 0.815 265 A HN 0.211 nan 8.150 nan 0.000 0.443 266 V N -0.061 119.880 119.914 0.045 0.000 2.343 266 V HA -0.247 3.873 4.120 -0.001 0.000 0.247 266 V C 3.051 179.143 176.094 -0.004 0.000 1.051 266 V CA 1.876 64.209 62.300 0.055 0.000 1.036 266 V CB -1.281 30.587 31.823 0.075 0.000 0.654 266 V HN 0.604 nan 8.190 nan 0.000 0.451 267 A N -0.076 122.738 122.820 -0.011 0.000 1.908 267 A HA -0.294 4.026 4.320 -0.001 0.000 0.218 267 A C 2.351 179.914 177.584 -0.035 0.000 1.181 267 A CA 2.335 54.352 52.037 -0.032 0.000 0.627 267 A CB -0.522 18.465 19.000 -0.021 0.000 0.818 267 A HN 0.541 nan 8.150 nan 0.000 0.445 268 K N -0.007 120.382 120.400 -0.018 0.000 2.032 268 K HA -0.140 4.179 4.320 -0.001 0.000 0.209 268 K C 1.860 178.448 176.600 -0.020 0.000 1.048 268 K CA 2.063 58.340 56.287 -0.017 0.000 0.927 268 K CB -0.357 32.136 32.500 -0.011 0.000 0.712 268 K HN 0.467 nan 8.250 nan 0.000 0.441 269 V N -0.945 118.964 119.914 -0.009 0.000 2.871 269 V HA -0.069 4.051 4.120 -0.001 0.000 0.256 269 V C 1.881 177.950 176.094 -0.041 0.000 1.082 269 V CA 1.806 64.112 62.300 0.011 0.000 1.105 269 V CB -0.607 31.264 31.823 0.080 0.000 0.713 269 V HN 0.506 nan 8.190 nan 0.000 0.473 270 T N -3.523 110.951 114.554 -0.133 0.000 3.037 270 T HA 0.409 4.759 4.350 -0.001 0.000 0.252 270 T C 1.772 176.385 174.700 -0.146 0.000 1.073 270 T CA 0.915 62.862 62.100 -0.256 0.000 1.091 270 T CB 0.317 68.968 68.868 -0.362 0.000 0.935 270 T HN 1.566 nan 8.240 nan 0.000 0.488 271 G N 1.510 110.256 108.800 -0.090 0.000 2.143 271 G HA2 -0.021 3.938 3.960 -0.001 0.000 0.249 271 G HA3 -0.021 3.938 3.960 -0.001 0.000 0.249 271 G C 0.270 175.132 174.900 -0.063 0.000 0.981 271 G CA -0.054 45.009 45.100 -0.062 0.000 0.665 271 G HN 1.156 nan 8.290 nan 0.000 0.528 272 A N -0.244 122.530 122.820 -0.076 0.000 2.371 272 A HA 0.757 5.076 4.320 -0.001 0.000 0.257 272 A C 1.469 179.025 177.584 -0.046 0.000 1.089 272 A CA 1.349 53.347 52.037 -0.065 0.000 0.794 272 A CB 0.524 19.478 19.000 -0.078 0.000 1.029 272 A HN 1.431 nan 8.150 nan 0.000 0.488 273 T N -1.888 112.642 114.554 -0.039 0.000 2.987 273 T HA 0.102 4.451 4.350 -0.001 0.000 0.248 273 T C 0.338 175.022 174.700 -0.028 0.000 0.997 273 T CA 0.614 62.696 62.100 -0.030 0.000 1.013 273 T CB -0.271 68.582 68.868 -0.025 0.000 1.077 273 T HN 0.542 nan 8.240 nan 0.000 0.483 274 D N 1.885 122.266 120.400 -0.033 0.000 2.367 274 D HA 0.155 4.794 4.640 -0.001 0.000 0.255 274 D C 0.856 177.134 176.300 -0.036 0.000 1.300 274 D CA -0.425 53.555 54.000 -0.032 0.000 0.959 274 D CB -0.004 40.775 40.800 -0.036 0.000 1.064 274 D HN 0.323 nan 8.370 nan 0.000 0.509 275 L N 2.571 123.777 121.223 -0.028 0.000 2.700 275 L HA -0.070 4.270 4.340 -0.001 0.000 0.240 275 L C 1.909 178.757 176.870 -0.036 0.000 1.162 275 L CA 0.460 55.284 54.840 -0.026 0.000 0.874 275 L CB -0.371 41.682 42.059 -0.010 0.000 1.001 275 L HN 0.355 nan 8.230 nan 0.000 0.447 276 S N -2.575 113.099 115.700 -0.044 0.000 2.511 276 S HA 0.009 4.479 4.470 -0.001 0.000 0.214 276 S C 0.972 175.522 174.600 -0.082 0.000 0.997 276 S CA -0.473 57.694 58.200 -0.055 0.000 0.908 276 S CB -0.129 63.047 63.200 -0.041 0.000 0.803 276 S HN 0.376 nan 8.310 nan 0.000 0.504 277 N N 3.251 121.903 118.700 -0.080 0.000 2.411 277 N HA -0.019 4.720 4.740 -0.001 0.000 0.261 277 N C 1.048 176.476 175.510 -0.138 0.000 1.248 277 N CA 0.382 53.376 53.050 -0.094 0.000 0.885 277 N CB 0.992 39.434 38.487 -0.076 0.000 1.062 277 N HN 0.676 nan 8.380 nan 0.000 0.471 278 K N 1.564 121.864 120.400 -0.166 0.000 2.280 278 K HA -0.044 4.276 4.320 -0.001 0.000 0.202 278 K C 1.389 177.822 176.600 -0.278 0.000 1.047 278 K CA 1.083 57.218 56.287 -0.255 0.000 0.942 278 K CB 0.040 32.364 32.500 -0.295 0.000 0.739 278 K HN 0.262 nan 8.250 nan 0.000 0.457 279 S N 1.082 116.682 115.700 -0.166 0.000 2.399 279 S HA -0.016 4.453 4.470 -0.001 0.000 0.231 279 S C 1.698 176.187 174.600 -0.185 0.000 1.022 279 S CA 0.788 58.908 58.200 -0.133 0.000 0.983 279 S CB -0.157 63.088 63.200 0.074 0.000 0.803 279 S HN 0.232 nan 8.310 nan 0.000 0.480 280 L N 1.494 122.625 121.223 -0.153 0.000 2.046 280 L HA -0.036 4.304 4.340 -0.001 0.000 0.208 280 L C 2.427 179.208 176.870 -0.148 0.000 1.077 280 L CA 1.673 56.445 54.840 -0.113 0.000 0.747 280 L CB -1.201 40.806 42.059 -0.086 0.000 0.896 280 L HN 0.341 nan 8.230 nan 0.000 0.432 281 R N -0.797 119.525 120.500 -0.297 0.000 2.075 281 R HA -0.085 4.255 4.340 -0.001 0.000 0.232 281 R C 2.279 178.332 176.300 -0.413 0.000 1.126 281 R CA 0.889 56.684 56.100 -0.510 0.000 0.963 281 R CB -0.395 29.305 30.300 -1.000 0.000 0.858 281 R HN 0.183 nan 8.270 nan 0.000 0.435 282 V N 1.628 121.263 119.914 -0.466 0.000 2.295 282 V HA -0.243 3.876 4.120 -0.001 0.000 0.246 282 V C 2.289 178.086 176.094 -0.494 0.000 1.049 282 V CA 1.761 63.705 62.300 -0.594 0.000 1.024 282 V CB -0.379 30.865 31.823 -0.966 0.000 0.648 282 V HN 0.258 nan 8.190 nan 0.000 0.447 283 I N 0.347 120.767 120.570 -0.251 0.000 2.226 283 I HA -0.221 3.948 4.170 -0.001 0.000 0.245 283 I C 2.662 178.919 176.117 0.234 0.000 1.100 283 I CA 1.399 62.737 61.300 0.063 0.000 1.374 283 I CB -0.591 37.519 38.000 0.184 0.000 1.057 283 I HN 0.283 nan 8.210 nan 0.000 0.413 284 A N 0.560 123.490 122.820 0.183 0.000 1.908 284 A HA -0.324 3.995 4.320 -0.001 0.000 0.218 284 A C 1.982 179.834 177.584 0.445 0.000 1.181 284 A CA 2.446 54.675 52.037 0.320 0.000 0.627 284 A CB -0.824 18.425 19.000 0.414 0.000 0.818 284 A HN 0.514 nan 8.150 nan 0.000 0.445 285 D N -1.679 118.974 120.400 0.420 0.000 2.097 285 D HA -0.203 4.436 4.640 -0.001 0.000 0.195 285 D C 1.768 178.365 176.300 0.494 0.000 0.989 285 D CA 1.560 55.858 54.000 0.496 0.000 0.827 285 D CB -0.155 40.925 40.800 0.467 0.000 0.966 285 D HN 0.518 nan 8.370 nan 0.000 0.456 286 H N -0.458 118.778 119.070 0.275 0.000 2.387 286 H HA -0.019 4.536 4.556 -0.001 0.000 0.299 286 H C 1.943 177.501 175.328 0.384 0.000 1.090 286 H CA 0.925 57.149 56.048 0.292 0.000 1.332 286 H CB -0.587 29.306 29.762 0.218 0.000 1.386 286 H HN 0.245 nan 8.280 nan 0.000 0.516 287 I N 1.018 121.882 120.570 0.490 0.000 2.264 287 I HA -0.236 3.933 4.170 -0.001 0.000 0.248 287 I C 2.164 178.268 176.117 -0.021 0.000 1.111 287 I CA 1.251 62.591 61.300 0.066 0.000 1.382 287 I CB -0.150 37.736 38.000 -0.190 0.000 1.060 287 I HN 0.070 nan 8.210 nan 0.000 0.418 288 R N 0.200 120.714 120.500 0.023 0.000 2.070 288 R HA -0.145 4.194 4.340 -0.001 0.000 0.233 288 R C 2.450 178.617 176.300 -0.222 0.000 1.137 288 R CA 1.962 57.938 56.100 -0.206 0.000 0.945 288 R CB -1.037 29.109 30.300 -0.256 0.000 0.845 288 R HN 0.573 nan 8.270 nan 0.000 0.430 289 S N 0.622 116.363 115.700 0.069 0.000 2.368 289 S HA -0.148 4.321 4.470 -0.001 0.000 0.224 289 S C 2.445 177.079 174.600 0.056 0.000 1.029 289 S CA 1.291 59.578 58.200 0.146 0.000 0.988 289 S CB -0.748 62.558 63.200 0.177 0.000 0.838 289 S HN 0.344 nan 8.310 nan 0.000 0.462 290 C N 2.297 121.641 119.300 0.073 0.000 2.453 290 C HA 0.212 4.671 4.460 -0.001 0.000 0.277 290 C C 3.382 178.357 174.990 -0.025 0.000 1.262 290 C CA 0.560 59.613 59.018 0.059 0.000 1.718 290 C CB -1.725 26.150 27.740 0.226 0.000 2.031 290 C HN 0.751 nan 8.230 nan 0.000 0.480 291 A N -0.189 122.567 122.820 -0.106 0.000 1.902 291 A HA -0.106 4.213 4.320 -0.001 0.000 0.217 291 A C 1.877 179.320 177.584 -0.235 0.000 1.181 291 A CA 1.504 53.408 52.037 -0.221 0.000 0.623 291 A CB -0.810 17.983 19.000 -0.346 0.000 0.818 291 A HN 0.515 nan 8.150 nan 0.000 0.443 292 F N -0.124 119.698 119.950 -0.213 0.000 2.186 292 F HA -0.039 4.488 4.527 -0.000 0.000 0.299 292 F C 2.100 177.860 175.800 -0.068 0.000 1.090 292 F CA 1.112 59.030 58.000 -0.137 0.000 1.307 292 F CB -0.278 38.640 39.000 -0.137 0.000 1.019 292 F HN 0.092 nan 8.300 nan 0.000 0.489 293 L N -0.404 120.863 121.223 0.073 0.000 2.046 293 L HA -0.239 4.100 4.340 -0.001 0.000 0.208 293 L C 2.280 179.150 176.870 -0.001 0.000 1.077 293 L CA 1.318 56.142 54.840 -0.026 0.000 0.747 293 L CB -0.600 41.358 42.059 -0.168 0.000 0.896 293 L HN 0.136 nan 8.230 nan 0.000 0.432 294 I N -0.290 120.269 120.570 -0.018 0.000 2.252 294 I HA -0.263 3.906 4.170 -0.001 0.000 0.245 294 I C 2.783 178.884 176.117 -0.027 0.000 1.102 294 I CA 1.108 62.397 61.300 -0.019 0.000 1.385 294 I CB -0.514 37.464 38.000 -0.038 0.000 1.064 294 I HN 0.181 nan 8.210 nan 0.000 0.414 295 A N 0.190 122.973 122.820 -0.063 0.000 1.978 295 A HA -0.229 4.091 4.320 -0.001 0.000 0.220 295 A C 1.666 179.250 177.584 -0.000 0.000 1.170 295 A CA 1.981 53.977 52.037 -0.068 0.000 0.636 295 A CB -0.477 18.427 19.000 -0.159 0.000 0.810 295 A HN 0.348 nan 8.150 nan 0.000 0.448 296 D N -1.675 118.750 120.400 0.042 0.000 2.325 296 D HA 0.331 4.971 4.640 -0.001 0.000 0.225 296 D C 1.232 177.574 176.300 0.070 0.000 1.096 296 D CA 1.045 55.087 54.000 0.070 0.000 0.844 296 D CB 0.207 41.070 40.800 0.105 0.000 0.925 296 D HN 0.585 nan 8.370 nan 0.000 0.513 297 G N -0.343 108.488 108.800 0.052 0.000 2.184 297 G HA2 -0.250 3.710 3.960 -0.001 0.000 0.206 297 G HA3 -0.250 3.710 3.960 -0.001 0.000 0.206 297 G C 0.324 175.268 174.900 0.074 0.000 0.995 297 G CA -0.039 45.097 45.100 0.059 0.000 0.651 297 G HN 0.242 nan 8.290 nan 0.000 0.511 298 V N 2.848 122.812 119.914 0.083 0.000 2.530 298 V HA 0.659 4.778 4.120 -0.001 0.000 0.282 298 V C 0.653 176.791 176.094 0.073 0.000 1.048 298 V CA -0.018 62.346 62.300 0.106 0.000 0.997 298 V CB 1.468 33.376 31.823 0.141 0.000 0.987 298 V HN 0.304 nan 8.190 nan 0.000 0.477 299 M N 5.629 125.276 119.600 0.078 0.000 2.383 299 M HA 0.479 4.959 4.480 -0.001 0.000 0.325 299 M C -2.701 173.643 176.300 0.074 0.000 1.092 299 M CA -2.664 52.672 55.300 0.060 0.000 0.961 299 M CB 1.536 34.164 32.600 0.048 0.000 1.672 299 M HN 0.287 nan 8.290 nan 0.000 0.438 300 P HA 0.133 nan 4.420 nan 0.000 0.265 300 P C -0.500 176.849 177.300 0.083 0.000 1.193 300 P CA 0.206 63.350 63.100 0.074 0.000 0.765 300 P CB 0.540 32.271 31.700 0.051 0.000 0.823 301 S N 1.695 117.466 115.700 0.119 0.000 2.703 301 S HA 0.371 4.840 4.470 -0.001 0.000 0.273 301 S C -0.132 174.562 174.600 0.156 0.000 1.178 301 S CA -0.761 57.502 58.200 0.105 0.000 0.838 301 S CB 0.804 64.055 63.200 0.085 0.000 1.178 301 S HN 0.208 nan 8.310 nan 0.000 0.494 302 N N 1.337 120.068 118.700 0.052 0.000 2.251 302 N HA 0.266 5.006 4.740 -0.001 0.000 0.217 302 N C -0.909 174.496 175.510 -0.176 0.000 1.124 302 N CA 0.183 53.168 53.050 -0.109 0.000 0.843 302 N CB 0.214 38.603 38.487 -0.165 0.000 1.024 302 N HN 0.764 nan 8.380 nan 0.000 0.501 303 E N -0.857 119.352 120.200 0.016 0.000 2.356 303 E HA 0.456 4.806 4.350 -0.001 0.000 0.275 303 E C 0.305 176.973 176.600 0.114 0.000 0.904 303 E CA -0.834 55.586 56.400 0.032 0.000 0.757 303 E CB 1.154 30.859 29.700 0.007 0.000 1.232 303 E HN -0.225 nan 8.360 nan 0.000 0.442 304 N N 1.240 120.005 118.700 0.107 0.000 1.156 304 N HA -0.346 4.394 4.740 -0.001 0.000 0.125 304 N C 1.106 176.680 175.510 0.106 0.000 0.726 304 N CA 1.856 54.953 53.050 0.078 0.000 0.887 304 N CB -0.760 37.743 38.487 0.028 0.000 1.163 304 N HN 0.742 nan 8.380 nan 0.000 0.564 305 R N 0.876 121.414 120.500 0.064 0.000 2.081 305 R HA -0.068 4.272 4.340 -0.001 0.000 0.235 305 R C 2.368 178.834 176.300 0.276 0.000 1.131 305 R CA 1.738 57.926 56.100 0.146 0.000 0.960 305 R CB -0.802 29.597 30.300 0.165 0.000 0.856 305 R HN 0.681 nan 8.270 nan 0.000 0.436 306 G N 0.018 108.940 108.800 0.203 0.000 2.450 306 G HA2 -0.315 3.644 3.960 -0.001 0.000 0.220 306 G HA3 -0.315 3.644 3.960 -0.001 0.000 0.220 306 G C 1.175 176.207 174.900 0.219 0.000 1.130 306 G CA 0.585 45.797 45.100 0.186 0.000 0.760 306 G HN 0.315 nan 8.290 nan 0.000 0.557 307 Y N 1.157 121.509 120.300 0.086 0.000 2.263 307 Y HA 0.007 4.557 4.550 -0.001 0.000 0.292 307 Y C 2.789 178.740 175.900 0.084 0.000 1.130 307 Y CA 0.636 58.779 58.100 0.072 0.000 1.179 307 Y CB -0.225 38.280 38.460 0.075 0.000 0.998 307 Y HN 0.048 nan 8.280 nan 0.000 0.532 308 V N 0.171 120.142 119.914 0.095 0.000 2.295 308 V HA -0.295 3.825 4.120 -0.001 0.000 0.246 308 V C 2.396 178.505 176.094 0.024 0.000 1.049 308 V CA 1.767 64.099 62.300 0.053 0.000 1.024 308 V CB -1.110 30.880 31.823 0.278 0.000 0.648 308 V HN 0.437 nan 8.190 nan 0.000 0.447 309 L N 0.743 122.026 121.223 0.099 0.000 1.989 309 L HA -0.188 4.152 4.340 -0.001 0.000 0.211 309 L C 2.625 179.477 176.870 -0.029 0.000 1.071 309 L CA 2.456 57.315 54.840 0.032 0.000 0.749 309 L CB -0.797 41.302 42.059 0.067 0.000 0.890 309 L HN 0.275 nan 8.230 nan 0.000 0.431 310 R N -0.632 119.851 120.500 -0.027 0.000 2.096 310 R HA -0.209 4.130 4.340 -0.001 0.000 0.240 310 R C 2.452 178.623 176.300 -0.215 0.000 1.139 310 R CA 1.941 57.992 56.100 -0.081 0.000 0.952 310 R CB -0.261 30.048 30.300 0.016 0.000 0.854 310 R HN 0.361 nan 8.270 nan 0.000 0.436 311 R N 0.060 120.369 120.500 -0.318 0.000 2.083 311 R HA -0.104 4.235 4.340 -0.001 0.000 0.237 311 R C 2.380 178.535 176.300 -0.240 0.000 1.137 311 R CA 2.045 57.934 56.100 -0.352 0.000 0.951 311 R CB -0.381 29.664 30.300 -0.425 0.000 0.851 311 R HN 0.329 nan 8.270 nan 0.000 0.434 312 I N 0.381 120.830 120.570 -0.203 0.000 2.252 312 I HA -0.261 3.909 4.170 -0.001 0.000 0.245 312 I C 2.227 178.233 176.117 -0.185 0.000 1.102 312 I CA 1.239 62.393 61.300 -0.244 0.000 1.385 312 I CB -0.289 37.546 38.000 -0.275 0.000 1.064 312 I HN 0.124 nan 8.210 nan 0.000 0.414 313 I N 0.629 121.117 120.570 -0.137 0.000 2.163 313 I HA -0.308 3.861 4.170 -0.001 0.000 0.243 313 I C 2.775 178.733 176.117 -0.265 0.000 1.085 313 I CA 1.577 62.779 61.300 -0.165 0.000 1.347 313 I CB -0.425 37.556 38.000 -0.033 0.000 1.044 313 I HN 0.157 nan 8.210 nan 0.000 0.408 314 R N 0.307 120.637 120.500 -0.283 0.000 2.092 314 R HA -0.107 4.232 4.340 -0.001 0.000 0.231 314 R C 2.453 178.664 176.300 -0.149 0.000 1.119 314 R CA 1.079 56.945 56.100 -0.391 0.000 0.970 314 R CB -0.307 29.422 30.300 -0.952 0.000 0.864 314 R HN 0.368 nan 8.270 nan 0.000 0.440 315 R N 0.398 120.834 120.500 -0.107 0.000 2.081 315 R HA -0.078 4.262 4.340 -0.001 0.000 0.235 315 R C 2.358 178.774 176.300 0.195 0.000 1.131 315 R CA 1.394 57.536 56.100 0.070 0.000 0.960 315 R CB -0.347 30.040 30.300 0.144 0.000 0.856 315 R HN 0.199 nan 8.270 nan 0.000 0.436 316 A N 0.574 123.449 122.820 0.091 0.000 1.902 316 A HA -0.126 4.194 4.320 -0.001 0.000 0.217 316 A C 2.331 179.910 177.584 -0.008 0.000 1.181 316 A CA 1.458 53.464 52.037 -0.051 0.000 0.623 316 A CB -0.562 18.067 19.000 -0.618 0.000 0.818 316 A HN 0.126 nan 8.150 nan 0.000 0.443 317 V N 0.198 120.053 119.914 -0.099 0.000 2.343 317 V HA -0.222 3.897 4.120 -0.001 0.000 0.247 317 V C 2.740 178.969 176.094 0.224 0.000 1.051 317 V CA 2.065 64.444 62.300 0.131 0.000 1.036 317 V CB -0.829 31.071 31.823 0.127 0.000 0.654 317 V HN 0.546 nan 8.190 nan 0.000 0.451 318 R N -0.474 120.113 120.500 0.145 0.000 2.091 318 R HA -0.171 4.169 4.340 -0.001 0.000 0.238 318 R C 2.273 178.552 176.300 -0.036 0.000 1.136 318 R CA 1.804 57.920 56.100 0.026 0.000 0.959 318 R CB -0.759 29.513 30.300 -0.047 0.000 0.856 318 R HN 0.606 nan 8.270 nan 0.000 0.437 319 H N -1.231 117.848 119.070 0.014 0.000 2.387 319 H HA -0.070 4.485 4.556 -0.001 0.000 0.299 319 H C 1.839 177.131 175.328 -0.060 0.000 1.090 319 H CA 1.517 57.546 56.048 -0.031 0.000 1.332 319 H CB -0.175 29.552 29.762 -0.059 0.000 1.386 319 H HN 0.407 nan 8.280 nan 0.000 0.516 320 G N 1.069 109.926 108.800 0.095 0.000 2.422 320 G HA2 -0.309 3.650 3.960 -0.001 0.000 0.218 320 G HA3 -0.309 3.650 3.960 -0.001 0.000 0.218 320 G C 1.694 176.491 174.900 -0.172 0.000 1.146 320 G CA 0.678 45.627 45.100 -0.253 0.000 0.769 320 G HN 0.415 nan 8.290 nan 0.000 0.547 321 N N 0.475 119.161 118.700 -0.023 0.000 2.084 321 N HA -0.115 4.625 4.740 -0.001 0.000 0.190 321 N C 2.212 177.682 175.510 -0.066 0.000 1.030 321 N CA 1.504 54.532 53.050 -0.036 0.000 0.849 321 N CB -0.327 38.146 38.487 -0.023 0.000 1.012 321 N HN 0.346 nan 8.380 nan 0.000 0.423 322 M N 0.533 120.086 119.600 -0.077 0.000 2.202 322 M HA -0.094 4.385 4.480 -0.001 0.000 0.262 322 M C 1.713 177.968 176.300 -0.074 0.000 1.063 322 M CA 1.174 56.426 55.300 -0.080 0.000 1.097 322 M CB 0.069 32.606 32.600 -0.105 0.000 1.382 322 M HN 0.179 nan 8.290 nan 0.000 0.413 323 L N -0.739 120.429 121.223 -0.091 0.000 2.492 323 L HA 0.100 4.439 4.340 -0.001 0.000 0.223 323 L C 1.241 178.047 176.870 -0.107 0.000 1.132 323 L CA 0.546 55.324 54.840 -0.104 0.000 0.850 323 L CB -0.308 41.668 42.059 -0.139 0.000 0.966 323 L HN 0.652 nan 8.230 nan 0.000 0.454 324 G N 0.073 108.812 108.800 -0.102 0.000 2.130 324 G HA2 -0.215 3.745 3.960 -0.001 0.000 0.216 324 G HA3 -0.215 3.745 3.960 -0.001 0.000 0.216 324 G C 0.338 175.184 174.900 -0.091 0.000 0.999 324 G CA -0.145 44.907 45.100 -0.080 0.000 0.686 324 G HN 0.452 nan 8.290 nan 0.000 0.515 325 A N -0.516 122.217 122.820 -0.145 0.000 2.548 325 A HA 0.597 4.917 4.320 -0.001 0.000 0.247 325 A C 1.246 178.814 177.584 -0.026 0.000 1.067 325 A CA 1.358 53.309 52.037 -0.143 0.000 0.757 325 A CB 0.308 19.111 19.000 -0.328 0.000 0.996 325 A HN 0.404 nan 8.150 nan 0.000 0.504 326 K N 0.550 120.951 120.400 0.002 0.000 2.323 326 K HA 0.076 4.396 4.320 -0.001 0.000 0.197 326 K C 0.510 177.149 176.600 0.065 0.000 1.043 326 K CA 1.343 57.646 56.287 0.026 0.000 0.997 326 K CB 0.304 32.813 32.500 0.015 0.000 0.807 326 K HN 0.929 nan 8.250 nan 0.000 0.497 327 E N -1.141 119.121 120.200 0.104 0.000 2.416 327 E HA 0.292 4.642 4.350 -0.001 0.000 0.273 327 E C -1.062 175.682 176.600 0.240 0.000 0.935 327 E CA -1.008 55.478 56.400 0.142 0.000 0.784 327 E CB 0.895 30.664 29.700 0.116 0.000 1.301 327 E HN -0.232 nan 8.360 nan 0.000 0.454 328 T N 1.790 116.484 114.554 0.234 0.000 2.800 328 T HA 0.002 4.352 4.350 -0.001 0.000 0.283 328 T C 0.102 174.992 174.700 0.317 0.000 0.999 328 T CA 0.778 63.047 62.100 0.282 0.000 1.176 328 T CB -0.390 68.646 68.868 0.279 0.000 0.973 328 T HN 0.530 nan 8.240 nan 0.000 0.519 329 F N 0.653 120.698 119.950 0.158 0.000 2.815 329 F HA 0.399 4.926 4.527 -0.000 0.000 0.328 329 F C 1.394 177.209 175.800 0.025 0.000 0.982 329 F CA -0.632 57.384 58.000 0.026 0.000 1.154 329 F CB -0.343 38.689 39.000 0.054 0.000 0.980 329 F HN 0.449 nan 8.300 nan 0.000 0.603 330 F N 2.491 121.836 119.950 -1.009 0.000 2.134 330 F HA -0.114 4.412 4.527 -0.001 0.000 0.299 330 F C 2.601 178.252 175.800 -0.247 0.000 1.097 330 F CA 1.808 59.380 58.000 -0.713 0.000 1.264 330 F CB -0.979 37.608 39.000 -0.689 0.000 1.001 330 F HN 0.249 nan 8.300 nan 0.000 0.479 331 Y N -0.092 120.095 120.300 -0.188 0.000 2.403 331 Y HA -0.073 4.477 4.550 0.001 0.000 0.291 331 Y C 1.825 177.631 175.900 -0.157 0.000 1.143 331 Y CA 1.271 59.251 58.100 -0.199 0.000 1.257 331 Y CB -1.329 37.069 38.460 -0.104 0.000 0.984 331 Y HN -0.021 nan 8.280 nan 0.000 0.550 332 K N 0.749 120.650 120.400 -0.832 0.000 2.504 332 K HA 0.050 4.369 4.320 -0.001 0.000 0.195 332 K C 1.298 177.736 176.600 -0.270 0.000 1.036 332 K CA 0.827 56.763 56.287 -0.585 0.000 0.984 332 K CB -0.094 32.099 32.500 -0.511 0.000 0.788 332 K HN 0.454 nan 8.250 nan 0.000 0.488 333 L N 0.101 121.172 121.223 -0.254 0.000 2.567 333 L HA -0.017 4.323 4.340 -0.001 0.000 0.225 333 L C 1.790 178.533 176.870 -0.211 0.000 1.119 333 L CA -0.069 54.659 54.840 -0.186 0.000 0.871 333 L CB 0.122 42.085 42.059 -0.160 0.000 1.036 333 L HN -0.079 nan 8.230 nan 0.000 0.459 334 V N 0.368 120.143 119.914 -0.232 0.000 2.295 334 V HA -0.192 3.927 4.120 -0.001 0.000 0.246 334 V C 2.618 178.612 176.094 -0.168 0.000 1.049 334 V CA 2.131 64.302 62.300 -0.216 0.000 1.024 334 V CB -1.119 30.592 31.823 -0.187 0.000 0.648 334 V HN 0.561 nan 8.190 nan 0.000 0.447 335 G N 0.667 109.390 108.800 -0.128 0.000 2.480 335 G HA2 -0.208 3.751 3.960 -0.001 0.000 0.216 335 G HA3 -0.208 3.751 3.960 -0.001 0.000 0.216 335 G C -0.156 174.688 174.900 -0.094 0.000 1.200 335 G CA 1.250 46.291 45.100 -0.099 0.000 0.782 335 G HN 0.500 nan 8.290 nan 0.000 0.554 336 P HA -0.120 nan 4.420 nan 0.000 0.216 336 P C 2.034 179.281 177.300 -0.089 0.000 1.154 336 P CA 0.765 63.820 63.100 -0.075 0.000 0.865 336 P CB -0.128 31.533 31.700 -0.065 0.000 0.789 337 L N -0.741 120.413 121.223 -0.116 0.000 2.017 337 L HA -0.138 4.201 4.340 -0.001 0.000 0.208 337 L C 2.232 179.034 176.870 -0.114 0.000 1.073 337 L CA 1.731 56.494 54.840 -0.129 0.000 0.745 337 L CB -1.285 40.672 42.059 -0.171 0.000 0.894 337 L HN -0.129 nan 8.230 nan 0.000 0.432 338 I N -0.120 120.371 120.570 -0.131 0.000 2.194 338 I HA -0.326 3.843 4.170 -0.001 0.000 0.246 338 I C 1.908 177.984 176.117 -0.068 0.000 1.093 338 I CA 1.513 62.748 61.300 -0.109 0.000 1.355 338 I CB -0.562 37.367 38.000 -0.119 0.000 1.046 338 I HN 0.308 nan 8.210 nan 0.000 0.413 339 D N 0.084 120.444 120.400 -0.067 0.000 2.263 339 D HA -0.115 4.524 4.640 -0.001 0.000 0.208 339 D C 2.046 178.318 176.300 -0.047 0.000 0.971 339 D CA 1.441 55.411 54.000 -0.050 0.000 0.867 339 D CB -0.015 40.757 40.800 -0.047 0.000 0.929 339 D HN 0.406 nan 8.370 nan 0.000 0.492 340 V N -2.941 116.936 119.914 -0.061 0.000 3.660 340 V HA 0.140 4.259 4.120 -0.001 0.000 0.276 340 V C 1.654 177.711 176.094 -0.061 0.000 1.317 340 V CA 0.124 62.382 62.300 -0.070 0.000 1.097 340 V CB 0.161 31.920 31.823 -0.107 0.000 0.863 340 V HN -0.072 nan 8.190 nan 0.000 0.438 341 M N 1.101 120.683 119.600 -0.031 0.000 2.541 341 M HA 0.368 4.847 4.480 -0.001 0.000 0.252 341 M C 1.613 177.928 176.300 0.026 0.000 1.125 341 M CA 0.950 56.260 55.300 0.016 0.000 1.091 341 M CB -0.780 31.889 32.600 0.116 0.000 1.420 341 M HN 0.673 nan 8.290 nan 0.000 0.486 342 G N 1.371 110.176 108.800 0.008 0.000 2.582 342 G HA2 -0.363 3.596 3.960 -0.001 0.000 0.288 342 G HA3 -0.363 3.596 3.960 -0.001 0.000 0.288 342 G C 0.863 175.780 174.900 0.028 0.000 1.247 342 G CA 1.235 46.342 45.100 0.011 0.000 0.972 342 G HN 0.483 nan 8.290 nan 0.000 0.557 343 S N -0.058 115.659 115.700 0.029 0.000 2.447 343 S HA 0.244 4.713 4.470 -0.001 0.000 0.233 343 S C 2.487 177.124 174.600 0.061 0.000 1.006 343 S CA 1.692 59.914 58.200 0.037 0.000 0.957 343 S CB -0.311 62.907 63.200 0.031 0.000 0.773 343 S HN 2.055 nan 8.310 nan 0.000 0.507 344 A N 1.197 124.060 122.820 0.072 0.000 2.168 344 A HA 0.394 4.714 4.320 -0.001 0.000 0.215 344 A C 1.965 179.694 177.584 0.242 0.000 1.152 344 A CA 0.867 52.969 52.037 0.108 0.000 0.716 344 A CB -0.917 18.118 19.000 0.058 0.000 0.794 344 A HN 0.644 nan 8.150 nan 0.000 0.465 345 G N 0.034 108.956 108.800 0.203 0.000 3.233 345 G HA2 0.178 4.138 3.960 -0.001 0.000 0.234 345 G HA3 0.178 4.138 3.960 -0.001 0.000 0.234 345 G C 1.016 175.947 174.900 0.052 0.000 1.137 345 G CA 0.577 45.800 45.100 0.205 0.000 0.763 345 G HN 0.761 nan 8.290 nan 0.000 0.549 346 E N 0.866 121.106 120.200 0.067 0.000 2.085 346 E HA -0.194 4.156 4.350 -0.001 0.000 0.194 346 E C 1.074 177.672 176.600 -0.003 0.000 0.994 346 E CA 1.321 57.733 56.400 0.020 0.000 0.801 346 E CB -0.252 29.465 29.700 0.029 0.000 0.743 346 E HN 0.177 nan 8.360 nan 0.000 0.453 347 D N 0.671 121.087 120.400 0.027 0.000 2.178 347 D HA -0.102 4.537 4.640 -0.001 0.000 0.202 347 D C 1.996 178.238 176.300 -0.096 0.000 0.974 347 D CA 0.675 54.673 54.000 -0.002 0.000 0.841 347 D CB -0.068 40.769 40.800 0.062 0.000 0.953 347 D HN 0.199 nan 8.370 nan 0.000 0.478 348 L N 1.286 122.379 121.223 -0.216 0.000 2.072 348 L HA -0.050 4.290 4.340 -0.001 0.000 0.205 348 L C 2.086 178.818 176.870 -0.230 0.000 1.079 348 L CA 1.662 56.282 54.840 -0.368 0.000 0.752 348 L CB -0.452 41.141 42.059 -0.776 0.000 0.906 348 L HN -0.201 nan 8.230 nan 0.000 0.436 349 K N -0.348 119.952 120.400 -0.167 0.000 2.063 349 K HA -0.269 4.050 4.320 -0.001 0.000 0.208 349 K C 2.424 178.973 176.600 -0.085 0.000 1.048 349 K CA 1.720 57.940 56.287 -0.112 0.000 0.928 349 K CB -0.233 32.222 32.500 -0.075 0.000 0.713 349 K HN 0.295 nan 8.250 nan 0.000 0.442 350 R N 0.542 120.999 120.500 -0.071 0.000 2.127 350 R HA -0.151 4.188 4.340 -0.001 0.000 0.238 350 R C 0.825 177.091 176.300 -0.058 0.000 1.134 350 R CA 1.870 57.939 56.100 -0.052 0.000 0.975 350 R CB 0.084 30.362 30.300 -0.038 0.000 0.865 350 R HN 0.337 nan 8.270 nan 0.000 0.447 351 Q N -0.521 119.231 119.800 -0.079 0.000 2.182 351 Q HA 0.032 4.372 4.340 -0.001 0.000 0.270 351 Q C 0.773 176.718 176.000 -0.091 0.000 0.861 351 Q CA -0.284 55.474 55.803 -0.076 0.000 1.098 351 Q CB 1.165 29.858 28.738 -0.074 0.000 1.188 351 Q HN 0.372 nan 8.270 nan 0.000 0.464 352 Q N 1.275 121.019 119.800 -0.093 0.000 2.014 352 Q HA -0.269 4.071 4.340 -0.001 0.000 0.207 352 Q C 1.878 177.835 176.000 -0.071 0.000 0.993 352 Q CA 2.211 57.956 55.803 -0.097 0.000 0.850 352 Q CB -0.059 28.629 28.738 -0.084 0.000 0.916 352 Q HN 0.511 nan 8.270 nan 0.000 0.417 353 A N 0.423 123.212 122.820 -0.052 0.000 1.908 353 A HA -0.285 4.034 4.320 -0.001 0.000 0.218 353 A C 2.009 179.565 177.584 -0.047 0.000 1.181 353 A CA 1.808 53.821 52.037 -0.040 0.000 0.627 353 A CB -0.830 18.150 19.000 -0.033 0.000 0.818 353 A HN 0.664 nan 8.150 nan 0.000 0.445 354 Q N -0.361 119.409 119.800 -0.050 0.000 2.050 354 Q HA -0.129 4.211 4.340 -0.001 0.000 0.202 354 Q C 1.960 177.927 176.000 -0.055 0.000 0.980 354 Q CA 2.036 57.811 55.803 -0.048 0.000 0.840 354 Q CB -0.219 28.494 28.738 -0.043 0.000 0.898 354 Q HN 0.398 nan 8.270 nan 0.000 0.424 355 V N 1.139 121.010 119.914 -0.071 0.000 2.343 355 V HA -0.260 3.860 4.120 -0.001 0.000 0.247 355 V C 1.988 178.041 176.094 -0.068 0.000 1.051 355 V CA 2.188 64.437 62.300 -0.084 0.000 1.036 355 V CB -0.595 31.146 31.823 -0.136 0.000 0.654 355 V HN 0.414 nan 8.190 nan 0.000 0.451 356 E N -0.293 119.876 120.200 -0.051 0.000 2.085 356 E HA -0.286 4.063 4.350 -0.001 0.000 0.194 356 E C 2.358 178.922 176.600 -0.059 0.000 0.994 356 E CA 1.426 57.828 56.400 0.004 0.000 0.801 356 E CB -0.231 29.507 29.700 0.063 0.000 0.743 356 E HN 0.530 nan 8.360 nan 0.000 0.453 357 Q N 1.063 120.811 119.800 -0.086 0.000 2.084 357 Q HA -0.149 4.191 4.340 -0.001 0.000 0.202 357 Q C 2.284 178.233 176.000 -0.084 0.000 0.978 357 Q CA 1.315 57.049 55.803 -0.115 0.000 0.844 357 Q CB -0.088 28.600 28.738 -0.083 0.000 0.898 357 Q HN 0.203 nan 8.270 nan 0.000 0.426 358 V N 1.459 121.344 119.914 -0.049 0.000 2.295 358 V HA -0.279 3.840 4.120 -0.001 0.000 0.246 358 V C 2.625 178.719 176.094 -0.002 0.000 1.049 358 V CA 1.606 63.893 62.300 -0.022 0.000 1.024 358 V CB -0.602 31.213 31.823 -0.013 0.000 0.648 358 V HN 0.302 nan 8.190 nan 0.000 0.447 359 L N -0.364 120.863 121.223 0.008 0.000 2.056 359 L HA -0.185 4.154 4.340 -0.001 0.000 0.207 359 L C 2.573 179.489 176.870 0.077 0.000 1.078 359 L CA 1.830 56.715 54.840 0.076 0.000 0.749 359 L CB -0.591 41.506 42.059 0.063 0.000 0.901 359 L HN 0.308 nan 8.230 nan 0.000 0.433 360 K N -0.194 120.187 120.400 -0.032 0.000 2.026 360 K HA -0.173 4.147 4.320 -0.001 0.000 0.208 360 K C 2.053 178.611 176.600 -0.070 0.000 1.048 360 K CA 1.948 58.141 56.287 -0.156 0.000 0.929 360 K CB -0.079 32.077 32.500 -0.574 0.000 0.713 360 K HN 0.148 nan 8.250 nan 0.000 0.439 361 T N 0.776 115.292 114.554 -0.064 0.000 2.684 361 T HA -0.175 4.174 4.350 -0.001 0.000 0.267 361 T C 1.628 176.341 174.700 0.022 0.000 1.036 361 T CA 1.828 63.914 62.100 -0.024 0.000 1.148 361 T CB -0.269 68.584 68.868 -0.024 0.000 0.863 361 T HN 0.375 nan 8.240 nan 0.000 0.436 362 E N 1.246 121.468 120.200 0.037 0.000 2.077 362 E HA -0.141 4.208 4.350 -0.001 0.000 0.193 362 E C 2.110 178.770 176.600 0.101 0.000 0.989 362 E CA 1.534 57.971 56.400 0.061 0.000 0.800 362 E CB -0.202 29.530 29.700 0.053 0.000 0.746 362 E HN 0.634 nan 8.360 nan 0.000 0.452 363 E N 0.041 120.302 120.200 0.102 0.000 2.072 363 E HA -0.221 4.128 4.350 -0.001 0.000 0.191 363 E C 1.882 178.560 176.600 0.131 0.000 0.985 363 E CA 1.261 57.738 56.400 0.127 0.000 0.801 363 E CB -0.063 29.688 29.700 0.085 0.000 0.750 363 E HN 0.368 nan 8.360 nan 0.000 0.452 364 E N 0.085 120.337 120.200 0.086 0.000 2.077 364 E HA -0.264 4.085 4.350 -0.001 0.000 0.193 364 E C 2.124 178.776 176.600 0.086 0.000 0.989 364 E CA 1.317 57.758 56.400 0.069 0.000 0.800 364 E CB -0.059 29.660 29.700 0.031 0.000 0.746 364 E HN 0.171 nan 8.360 nan 0.000 0.452 365 Q N 0.279 120.139 119.800 0.100 0.000 2.050 365 Q HA -0.197 4.143 4.340 -0.001 0.000 0.202 365 Q C 1.809 177.930 176.000 0.203 0.000 0.980 365 Q CA 1.428 57.302 55.803 0.118 0.000 0.840 365 Q CB -0.375 28.422 28.738 0.100 0.000 0.898 365 Q HN 0.270 nan 8.270 nan 0.000 0.424 366 F N 0.377 120.351 119.950 0.040 0.000 2.234 366 F HA 0.078 4.604 4.527 -0.002 0.000 0.299 366 F C 1.906 177.753 175.800 0.079 0.000 1.087 366 F CA 0.999 59.032 58.000 0.055 0.000 1.340 366 F CB -0.887 38.125 39.000 0.021 0.000 1.031 366 F HN 0.175 nan 8.300 nan 0.000 0.500 367 A N 0.469 123.308 122.820 0.032 0.000 2.070 367 A HA -0.181 4.139 4.320 -0.001 0.000 0.220 367 A C 2.280 179.845 177.584 -0.031 0.000 1.159 367 A CA 1.234 53.233 52.037 -0.063 0.000 0.656 367 A CB -0.725 18.283 19.000 0.013 0.000 0.800 367 A HN 0.451 nan 8.150 nan 0.000 0.453 368 R N -0.650 119.866 120.500 0.027 0.000 2.193 368 R HA -0.092 4.247 4.340 -0.001 0.000 0.229 368 R C 1.574 177.902 176.300 0.047 0.000 1.110 368 R CA 1.711 57.834 56.100 0.038 0.000 0.988 368 R CB -0.283 30.049 30.300 0.055 0.000 0.871 368 R HN 0.732 nan 8.270 nan 0.000 0.458 369 T N -3.582 111.004 114.554 0.052 0.000 3.009 369 T HA 0.109 4.458 4.350 -0.001 0.000 0.267 369 T C 1.362 176.138 174.700 0.127 0.000 0.942 369 T CA -0.429 61.763 62.100 0.154 0.000 0.883 369 T CB 0.051 69.086 68.868 0.278 0.000 1.192 369 T HN -0.005 nan 8.240 nan 0.000 0.524 370 L N 2.397 123.493 121.223 -0.212 0.000 1.955 370 L HA 0.035 4.375 4.340 -0.001 0.000 0.213 370 L C 2.345 179.203 176.870 -0.020 0.000 1.072 370 L CA 2.095 56.723 54.840 -0.353 0.000 0.755 370 L CB -0.848 40.758 42.059 -0.755 0.000 0.888 370 L HN 0.277 nan 8.230 nan 0.000 0.432 371 E N -0.783 119.387 120.200 -0.050 0.000 2.077 371 E HA -0.231 4.118 4.350 -0.001 0.000 0.193 371 E C 2.245 178.842 176.600 -0.005 0.000 0.989 371 E CA 1.292 57.683 56.400 -0.015 0.000 0.800 371 E CB -0.136 29.554 29.700 -0.017 0.000 0.746 371 E HN 0.503 nan 8.360 nan 0.000 0.452 372 R N -0.002 120.512 120.500 0.023 0.000 2.081 372 R HA -0.103 4.237 4.340 -0.001 0.000 0.235 372 R C 2.507 178.684 176.300 -0.206 0.000 1.131 372 R CA 1.209 57.325 56.100 0.027 0.000 0.960 372 R CB -0.468 29.944 30.300 0.187 0.000 0.856 372 R HN 0.186 nan 8.270 nan 0.000 0.436 373 G N 1.055 109.650 108.800 -0.341 0.000 2.408 373 G HA2 -0.185 3.774 3.960 -0.001 0.000 0.217 373 G HA3 -0.185 3.774 3.960 -0.001 0.000 0.217 373 G C 1.469 176.065 174.900 -0.506 0.000 1.150 373 G CA 0.265 44.735 45.100 -1.050 0.000 0.776 373 G HN 0.107 nan 8.290 nan 0.000 0.542 374 L N 0.613 121.815 121.223 -0.035 0.000 2.093 374 L HA -0.042 4.297 4.340 -0.001 0.000 0.208 374 L C 3.409 180.240 176.870 -0.066 0.000 1.085 374 L CA 0.916 55.777 54.840 0.036 0.000 0.755 374 L CB -0.418 41.682 42.059 0.069 0.000 0.904 374 L HN 0.306 nan 8.230 nan 0.000 0.435 375 A N 0.239 123.003 122.820 -0.094 0.000 1.883 375 A HA -0.251 4.068 4.320 -0.001 0.000 0.217 375 A C 2.217 179.732 177.584 -0.116 0.000 1.186 375 A CA 1.881 53.868 52.037 -0.083 0.000 0.624 375 A CB -0.745 18.219 19.000 -0.060 0.000 0.822 375 A HN 0.333 nan 8.150 nan 0.000 0.444 376 L N -0.781 120.313 121.223 -0.215 0.000 2.017 376 L HA -0.129 4.211 4.340 -0.001 0.000 0.208 376 L C 2.240 179.012 176.870 -0.163 0.000 1.073 376 L CA 2.155 56.864 54.840 -0.218 0.000 0.745 376 L CB -0.648 41.176 42.059 -0.391 0.000 0.894 376 L HN 0.343 nan 8.230 nan 0.000 0.432 377 L N -0.291 120.823 121.223 -0.181 0.000 2.046 377 L HA -0.209 4.131 4.340 -0.001 0.000 0.208 377 L C 2.068 178.912 176.870 -0.043 0.000 1.077 377 L CA 1.917 56.704 54.840 -0.088 0.000 0.747 377 L CB -1.120 40.920 42.059 -0.031 0.000 0.896 377 L HN 0.325 nan 8.230 nan 0.000 0.432 378 D N -0.252 120.122 120.400 -0.042 0.000 2.123 378 D HA -0.199 4.440 4.640 -0.001 0.000 0.196 378 D C 2.103 178.388 176.300 -0.025 0.000 0.992 378 D CA 1.514 55.498 54.000 -0.027 0.000 0.833 378 D CB -0.018 40.766 40.800 -0.026 0.000 0.954 378 D HN 0.523 nan 8.370 nan 0.000 0.455 379 E N 0.397 120.576 120.200 -0.035 0.000 2.058 379 E HA -0.164 4.185 4.350 -0.001 0.000 0.194 379 E C 1.998 178.588 176.600 -0.017 0.000 0.997 379 E CA 0.825 57.210 56.400 -0.025 0.000 0.801 379 E CB 0.059 29.742 29.700 -0.029 0.000 0.746 379 E HN 0.275 nan 8.360 nan 0.000 0.450 380 E N 0.514 120.702 120.200 -0.021 0.000 2.107 380 E HA -0.115 4.235 4.350 -0.001 0.000 0.191 380 E C 2.259 178.859 176.600 -0.001 0.000 0.982 380 E CA 0.612 57.007 56.400 -0.008 0.000 0.809 380 E CB -0.069 29.627 29.700 -0.007 0.000 0.756 380 E HN 0.326 nan 8.360 nan 0.000 0.459 381 L N 0.474 121.694 121.223 -0.004 0.000 2.109 381 L HA -0.071 4.269 4.340 -0.001 0.000 0.207 381 L C 2.507 179.377 176.870 -0.000 0.000 1.086 381 L CA 0.852 55.692 54.840 0.001 0.000 0.760 381 L CB -0.461 41.599 42.059 0.001 0.000 0.910 381 L HN 0.044 nan 8.230 nan 0.000 0.437 382 A N 1.225 124.043 122.820 -0.004 0.000 1.972 382 A HA -0.215 4.105 4.320 -0.001 0.000 0.219 382 A C 2.084 179.667 177.584 -0.001 0.000 1.169 382 A CA 1.982 54.017 52.037 -0.004 0.000 0.635 382 A CB -0.338 18.659 19.000 -0.006 0.000 0.810 382 A HN 0.565 nan 8.150 nan 0.000 0.446 383 K N -1.099 119.301 120.400 0.000 0.000 2.373 383 K HA 0.396 4.716 4.320 -0.001 0.000 0.202 383 K C -0.021 176.582 176.600 0.005 0.000 1.025 383 K CA -0.501 55.788 56.287 0.003 0.000 1.115 383 K CB -0.178 32.324 32.500 0.003 0.000 0.858 383 K HN 0.217 nan 8.250 nan 0.000 0.525 384 L N 2.152 123.378 121.223 0.006 0.000 2.410 384 L HA 0.146 4.486 4.340 -0.001 0.000 0.273 384 L C -0.490 176.385 176.870 0.008 0.000 1.152 384 L CA 0.381 55.226 54.840 0.009 0.000 0.855 384 L CB 1.417 43.482 42.059 0.010 0.000 1.129 384 L HN 0.194 nan 8.230 nan 0.000 0.463 385 S N 4.144 119.849 115.700 0.009 0.000 2.433 385 S HA 0.824 5.294 4.470 -0.001 0.000 0.310 385 S C -0.073 174.531 174.600 0.008 0.000 1.097 385 S CA 0.332 58.536 58.200 0.007 0.000 1.103 385 S CB -0.090 63.114 63.200 0.007 0.000 0.992 385 S HN 1.442 nan 8.310 nan 0.000 0.469 386 G N 4.156 112.960 108.800 0.007 0.000 2.498 386 G HA2 -0.110 3.850 3.960 -0.001 0.000 0.651 386 G HA3 -0.110 3.850 3.960 -0.001 0.000 0.651 386 G C -0.430 174.474 174.900 0.007 0.000 1.284 386 G CA 0.015 45.120 45.100 0.007 0.000 0.950 386 G HN 0.755 nan 8.290 nan 0.000 0.511 387 D N -1.145 119.259 120.400 0.006 0.000 2.368 387 D HA 0.321 4.960 4.640 -0.001 0.000 0.218 387 D C 0.653 176.958 176.300 0.008 0.000 1.112 387 D CA 0.608 54.612 54.000 0.006 0.000 0.834 387 D CB 0.407 41.209 40.800 0.002 0.000 0.953 387 D HN 0.519 nan 8.370 nan 0.000 0.505 388 T N 1.137 115.698 114.554 0.012 0.000 2.881 388 T HA 0.317 4.667 4.350 -0.001 0.000 0.291 388 T C -0.551 174.163 174.700 0.024 0.000 0.990 388 T CA -0.709 61.402 62.100 0.017 0.000 0.976 388 T CB 1.820 70.698 68.868 0.018 0.000 0.970 388 T HN 0.042 nan 8.240 nan 0.000 0.438 389 L N 5.360 126.601 121.223 0.029 0.000 2.455 389 L HA 0.252 4.591 4.340 -0.001 0.000 0.272 389 L C 0.513 177.415 176.870 0.054 0.000 1.174 389 L CA -0.135 54.729 54.840 0.039 0.000 0.869 389 L CB 0.299 42.383 42.059 0.043 0.000 1.130 389 L HN 0.637 nan 8.230 nan 0.000 0.474 390 D N 3.139 123.574 120.400 0.058 0.000 2.382 390 D HA 0.017 4.656 4.640 -0.001 0.000 0.240 390 D C 0.928 177.293 176.300 0.109 0.000 1.146 390 D CA 0.227 54.269 54.000 0.070 0.000 0.897 390 D CB 1.094 41.930 40.800 0.059 0.000 1.197 390 D HN 0.691 nan 8.370 nan 0.000 0.432 391 G N 0.887 109.759 108.800 0.120 0.000 2.422 391 G HA2 -0.310 3.649 3.960 -0.001 0.000 0.218 391 G HA3 -0.310 3.649 3.960 -0.001 0.000 0.218 391 G C 1.247 176.282 174.900 0.224 0.000 1.140 391 G CA 0.751 45.965 45.100 0.190 0.000 0.775 391 G HN 0.745 nan 8.290 nan 0.000 0.545 392 E N 0.036 120.326 120.200 0.150 0.000 2.085 392 E HA -0.145 4.205 4.350 -0.001 0.000 0.194 392 E C 2.436 179.173 176.600 0.227 0.000 0.994 392 E CA 1.603 58.105 56.400 0.170 0.000 0.801 392 E CB -0.162 29.599 29.700 0.103 0.000 0.743 392 E HN 0.353 nan 8.360 nan 0.000 0.453 393 T N 0.446 115.103 114.554 0.172 0.000 2.777 393 T HA -0.086 4.263 4.350 -0.001 0.000 0.266 393 T C 1.852 176.665 174.700 0.189 0.000 1.040 393 T CA 1.196 63.383 62.100 0.145 0.000 1.141 393 T CB -0.307 68.613 68.868 0.087 0.000 0.868 393 T HN 0.353 nan 8.240 nan 0.000 0.444 394 A N 0.932 123.895 122.820 0.240 0.000 1.940 394 A HA -0.057 4.263 4.320 -0.001 0.000 0.219 394 A C 2.005 179.887 177.584 0.497 0.000 1.176 394 A CA 1.378 53.590 52.037 0.291 0.000 0.631 394 A CB -0.929 18.224 19.000 0.254 0.000 0.814 394 A HN 0.498 nan 8.150 nan 0.000 0.446 395 F N 0.286 120.495 119.950 0.432 0.000 2.206 395 F HA -0.045 4.482 4.527 -0.001 0.000 0.298 395 F C 2.290 178.293 175.800 0.338 0.000 1.090 395 F CA 1.626 59.859 58.000 0.389 0.000 1.323 395 F CB -0.193 38.850 39.000 0.072 0.000 1.028 395 F HN 0.210 nan 8.300 nan 0.000 0.492 396 R N 0.308 120.959 120.500 0.252 0.000 2.081 396 R HA -0.136 4.204 4.340 -0.001 0.000 0.235 396 R C 2.180 178.570 176.300 0.149 0.000 1.131 396 R CA 1.740 57.925 56.100 0.143 0.000 0.960 396 R CB -0.478 29.926 30.300 0.175 0.000 0.856 396 R HN 0.403 nan 8.270 nan 0.000 0.436 397 L N -0.362 120.949 121.223 0.146 0.000 2.083 397 L HA -0.192 4.148 4.340 -0.001 0.000 0.209 397 L C 2.308 179.298 176.870 0.200 0.000 1.083 397 L CA 1.288 56.157 54.840 0.049 0.000 0.752 397 L CB -0.526 41.467 42.059 -0.110 0.000 0.899 397 L HN 0.285 nan 8.230 nan 0.000 0.433 398 Y N 0.720 121.091 120.300 0.118 0.000 2.133 398 Y HA -0.298 4.251 4.550 -0.000 0.000 0.287 398 Y C 2.303 178.172 175.900 -0.052 0.000 1.134 398 Y CA 2.125 60.299 58.100 0.123 0.000 1.133 398 Y CB -0.165 38.431 38.460 0.226 0.000 0.987 398 Y HN 0.207 nan 8.280 nan 0.000 0.502 399 D N -1.369 118.888 120.400 -0.238 0.000 2.123 399 D HA -0.116 4.523 4.640 -0.001 0.000 0.200 399 D C 1.845 178.002 176.300 -0.239 0.000 0.976 399 D CA 1.930 55.705 54.000 -0.375 0.000 0.831 399 D CB -0.017 40.477 40.800 -0.510 0.000 0.974 399 D HN 0.375 nan 8.370 nan 0.000 0.469 400 T N -1.592 112.855 114.554 -0.178 0.000 2.976 400 T HA 0.011 4.360 4.350 -0.001 0.000 0.257 400 T C 0.786 175.223 174.700 -0.438 0.000 1.051 400 T CA 0.653 62.554 62.100 -0.332 0.000 1.141 400 T CB -0.110 68.487 68.868 -0.452 0.000 0.881 400 T HN 0.220 nan 8.240 nan 0.000 0.461 401 Y N 0.225 120.475 120.300 -0.083 0.000 2.467 401 Y HA 0.438 4.988 4.550 -0.001 0.000 0.250 401 Y C 1.729 177.792 175.900 0.270 0.000 1.155 401 Y CA -0.356 57.740 58.100 -0.006 0.000 1.249 401 Y CB 0.403 38.675 38.460 -0.313 0.000 1.146 401 Y HN 0.263 nan 8.280 nan 0.000 0.524 402 G N 0.501 109.460 108.800 0.265 0.000 2.176 402 G HA2 -0.307 3.653 3.960 -0.001 0.000 0.252 402 G HA3 -0.307 3.653 3.960 -0.001 0.000 0.252 402 G C -0.395 174.777 174.900 0.455 0.000 1.024 402 G CA -0.310 44.934 45.100 0.240 0.000 0.755 402 G HN 0.144 nan 8.290 nan 0.000 0.507 403 F N 1.212 121.297 119.950 0.225 0.000 2.413 403 F HA 0.412 4.938 4.527 -0.001 0.000 0.359 403 F C -1.413 174.528 175.800 0.235 0.000 1.122 403 F CA -2.994 55.142 58.000 0.227 0.000 1.160 403 F CB 0.941 40.079 39.000 0.229 0.000 1.146 403 F HN -0.086 nan 8.300 nan 0.000 0.514 404 P HA -0.044 nan 4.420 nan 0.000 0.267 404 P C 1.096 178.484 177.300 0.147 0.000 1.200 404 P CA 0.127 63.403 63.100 0.294 0.000 0.772 404 P CB 1.010 32.732 31.700 0.037 0.000 0.855 405 V N 2.799 122.701 119.914 -0.020 0.000 2.469 405 V HA -0.236 3.883 4.120 -0.001 0.000 0.251 405 V C 1.651 177.646 176.094 -0.164 0.000 1.064 405 V CA 2.593 64.689 62.300 -0.340 0.000 1.066 405 V CB -0.982 30.176 31.823 -1.107 0.000 0.667 405 V HN 0.679 nan 8.190 nan 0.000 0.461 406 D N -0.636 119.706 120.400 -0.096 0.000 2.224 406 D HA -0.200 4.440 4.640 -0.001 0.000 0.205 406 D C 2.122 178.411 176.300 -0.018 0.000 0.965 406 D CA 1.413 55.383 54.000 -0.051 0.000 0.852 406 D CB -0.286 40.492 40.800 -0.037 0.000 0.947 406 D HN 0.544 nan 8.370 nan 0.000 0.494 407 L N 0.831 122.040 121.223 -0.023 0.000 2.044 407 L HA -0.126 4.213 4.340 -0.001 0.000 0.205 407 L C 2.334 179.209 176.870 0.009 0.000 1.075 407 L CA 1.463 56.283 54.840 -0.032 0.000 0.747 407 L CB -0.523 41.466 42.059 -0.117 0.000 0.903 407 L HN -0.073 nan 8.230 nan 0.000 0.435 408 T N 0.224 114.825 114.554 0.079 0.000 2.684 408 T HA -0.210 4.139 4.350 -0.001 0.000 0.267 408 T C 1.880 176.615 174.700 0.057 0.000 1.036 408 T CA 1.440 63.620 62.100 0.134 0.000 1.148 408 T CB -0.452 68.515 68.868 0.164 0.000 0.863 408 T HN 0.564 nan 8.240 nan 0.000 0.436 409 A N 1.352 124.182 122.820 0.015 0.000 1.972 409 A HA -0.152 4.167 4.320 -0.001 0.000 0.219 409 A C 2.104 179.704 177.584 0.027 0.000 1.169 409 A CA 2.030 54.071 52.037 0.007 0.000 0.635 409 A CB -0.747 18.241 19.000 -0.021 0.000 0.810 409 A HN 0.500 nan 8.150 nan 0.000 0.446 410 D N -0.449 119.974 120.400 0.039 0.000 2.097 410 D HA -0.114 4.526 4.640 -0.001 0.000 0.195 410 D C 1.835 178.160 176.300 0.042 0.000 0.989 410 D CA 1.550 55.593 54.000 0.072 0.000 0.827 410 D CB -0.099 40.756 40.800 0.092 0.000 0.966 410 D HN 0.152 nan 8.370 nan 0.000 0.456 411 V N -0.094 119.824 119.914 0.007 0.000 2.295 411 V HA -0.279 3.840 4.120 -0.001 0.000 0.246 411 V C 2.791 178.894 176.094 0.014 0.000 1.049 411 V CA 1.596 63.890 62.300 -0.010 0.000 1.024 411 V CB -0.572 31.256 31.823 0.009 0.000 0.648 411 V HN 0.422 nan 8.190 nan 0.000 0.447 412 C N -0.523 118.793 119.300 0.028 0.000 2.425 412 C HA -0.125 4.334 4.460 -0.001 0.000 0.277 412 C C 2.918 177.923 174.990 0.026 0.000 1.280 412 C CA 1.167 60.200 59.018 0.025 0.000 1.744 412 C CB -1.145 26.611 27.740 0.026 0.000 1.989 412 C HN 0.539 nan 8.230 nan 0.000 0.491 413 R N 1.180 121.702 120.500 0.037 0.000 2.105 413 R HA -0.156 4.184 4.340 -0.001 0.000 0.239 413 R C 1.914 178.258 176.300 0.072 0.000 1.135 413 R CA 1.513 57.641 56.100 0.047 0.000 0.967 413 R CB -0.248 30.088 30.300 0.060 0.000 0.861 413 R HN 0.617 nan 8.270 nan 0.000 0.442 414 E N -0.404 119.841 120.200 0.074 0.000 2.409 414 E HA -0.149 4.200 4.350 -0.001 0.000 0.198 414 E C 0.918 177.536 176.600 0.030 0.000 1.024 414 E CA 0.723 57.159 56.400 0.059 0.000 0.861 414 E CB 0.174 29.887 29.700 0.023 0.000 0.788 414 E HN 0.326 nan 8.360 nan 0.000 0.521 415 R N 0.486 120.999 120.500 0.022 0.000 2.613 415 R HA 0.158 4.497 4.340 -0.001 0.000 0.361 415 R C -0.248 176.058 176.300 0.011 0.000 1.072 415 R CA -0.201 55.905 56.100 0.011 0.000 1.089 415 R CB 0.347 30.651 30.300 0.006 0.000 1.343 415 R HN 0.001 nan 8.270 nan 0.000 0.571 416 N N 1.189 119.898 118.700 0.015 0.000 2.721 416 N HA -0.178 4.562 4.740 -0.001 0.000 0.249 416 N C -0.769 174.743 175.510 0.004 0.000 1.072 416 N CA 1.051 54.106 53.050 0.007 0.000 0.710 416 N CB -0.642 37.846 38.487 0.002 0.000 0.993 416 N HN 0.262 nan 8.380 nan 0.000 0.547 417 I N 0.449 121.023 120.570 0.008 0.000 2.474 417 I HA 0.275 4.445 4.170 -0.001 0.000 0.294 417 I C 0.852 176.973 176.117 0.007 0.000 1.005 417 I CA -0.482 60.823 61.300 0.008 0.000 1.113 417 I CB 1.866 39.873 38.000 0.011 0.000 1.289 417 I HN -0.131 nan 8.210 nan 0.000 0.436 418 K N 3.582 123.985 120.400 0.005 0.000 2.109 418 K HA 0.712 5.032 4.320 -0.001 0.000 0.243 418 K C -0.861 175.746 176.600 0.011 0.000 1.006 418 K CA -0.743 55.546 56.287 0.003 0.000 0.917 418 K CB 1.753 34.253 32.500 0.000 0.000 1.081 418 K HN 0.250 nan 8.250 nan 0.000 0.468 419 V N 1.223 121.142 119.914 0.009 0.000 2.495 419 V HA 0.048 4.167 4.120 -0.001 0.000 0.298 419 V C -0.682 175.428 176.094 0.028 0.000 1.031 419 V CA -0.784 61.526 62.300 0.018 0.000 0.871 419 V CB 1.642 33.464 31.823 -0.001 0.000 0.988 419 V HN 0.709 nan 8.190 nan 0.000 0.432 420 D N 3.693 124.124 120.400 0.050 0.000 2.441 420 D HA 0.059 4.698 4.640 -0.001 0.000 0.243 420 D C 1.257 177.614 176.300 0.096 0.000 1.257 420 D CA 0.111 54.148 54.000 0.061 0.000 1.027 420 D CB 0.727 41.565 40.800 0.063 0.000 1.084 420 D HN 0.515 nan 8.370 nan 0.000 0.514 421 E N 2.417 122.662 120.200 0.075 0.000 2.110 421 E HA -0.188 4.161 4.350 -0.001 0.000 0.193 421 E C 1.784 178.474 176.600 0.150 0.000 0.988 421 E CA 1.034 57.499 56.400 0.108 0.000 0.804 421 E CB -0.167 29.567 29.700 0.057 0.000 0.745 421 E HN 0.613 nan 8.360 nan 0.000 0.458 422 A N 1.291 124.164 122.820 0.088 0.000 1.902 422 A HA -0.100 4.219 4.320 -0.001 0.000 0.217 422 A C 2.522 180.139 177.584 0.055 0.000 1.181 422 A CA 1.977 54.051 52.037 0.061 0.000 0.623 422 A CB -1.115 17.905 19.000 0.033 0.000 0.818 422 A HN 0.344 nan 8.150 nan 0.000 0.443 423 G N -1.426 107.416 108.800 0.070 0.000 2.422 423 G HA2 -0.212 3.748 3.960 -0.001 0.000 0.218 423 G HA3 -0.212 3.748 3.960 -0.001 0.000 0.218 423 G C 1.475 176.415 174.900 0.067 0.000 1.146 423 G CA 1.096 46.228 45.100 0.054 0.000 0.769 423 G HN 0.538 nan 8.290 nan 0.000 0.547 424 F N 1.509 121.462 119.950 0.005 0.000 2.134 424 F HA -0.003 4.523 4.527 -0.001 0.000 0.299 424 F C 2.651 178.426 175.800 -0.041 0.000 1.097 424 F CA 1.967 59.983 58.000 0.026 0.000 1.264 424 F CB 0.002 39.035 39.000 0.056 0.000 1.001 424 F HN 0.244 nan 8.300 nan 0.000 0.479 425 E N 0.360 120.552 120.200 -0.013 0.000 2.150 425 E HA -0.160 4.189 4.350 -0.001 0.000 0.193 425 E C 2.352 178.821 176.600 -0.219 0.000 0.985 425 E CA 0.852 57.171 56.400 -0.136 0.000 0.814 425 E CB -0.376 29.337 29.700 0.022 0.000 0.752 425 E HN 0.529 nan 8.360 nan 0.000 0.466 426 A N 1.603 124.323 122.820 -0.167 0.000 1.902 426 A HA -0.092 4.227 4.320 -0.001 0.000 0.217 426 A C 2.402 179.809 177.584 -0.295 0.000 1.181 426 A CA 1.595 53.527 52.037 -0.176 0.000 0.623 426 A CB -0.566 18.369 19.000 -0.109 0.000 0.818 426 A HN 0.287 nan 8.150 nan 0.000 0.443 427 A N -0.731 121.835 122.820 -0.423 0.000 1.898 427 A HA -0.099 4.220 4.320 -0.001 0.000 0.216 427 A C 2.210 179.152 177.584 -1.071 0.000 1.181 427 A CA 1.821 53.426 52.037 -0.719 0.000 0.620 427 A CB -0.485 18.037 19.000 -0.797 0.000 0.819 427 A HN 0.446 nan 8.150 nan 0.000 0.442 428 M N -0.841 118.174 119.600 -0.974 0.000 2.086 428 M HA -0.157 4.323 4.480 -0.001 0.000 0.261 428 M C 2.106 178.195 176.300 -0.352 0.000 1.067 428 M CA 2.051 56.966 55.300 -0.641 0.000 1.116 428 M CB -1.099 31.204 32.600 -0.495 0.000 1.348 428 M HN 0.583 nan 8.290 nan 0.000 0.407 429 E N 0.857 120.882 120.200 -0.292 0.000 2.072 429 E HA -0.169 4.181 4.350 -0.001 0.000 0.191 429 E C 1.693 178.195 176.600 -0.164 0.000 0.985 429 E CA 1.616 57.910 56.400 -0.176 0.000 0.801 429 E CB -0.092 29.526 29.700 -0.137 0.000 0.750 429 E HN 0.512 nan 8.360 nan 0.000 0.452 430 E N 0.063 120.134 120.200 -0.215 0.000 2.085 430 E HA -0.247 4.102 4.350 -0.001 0.000 0.194 430 E C 2.101 178.617 176.600 -0.141 0.000 0.994 430 E CA 1.355 57.653 56.400 -0.170 0.000 0.801 430 E CB -0.138 29.445 29.700 -0.195 0.000 0.743 430 E HN 0.374 nan 8.360 nan 0.000 0.453 431 Q N 0.611 120.299 119.800 -0.187 0.000 2.079 431 Q HA -0.148 4.192 4.340 -0.001 0.000 0.200 431 Q C 2.108 178.091 176.000 -0.030 0.000 0.974 431 Q CA 1.014 56.774 55.803 -0.072 0.000 0.840 431 Q CB 0.137 28.883 28.738 0.013 0.000 0.898 431 Q HN 0.152 nan 8.270 nan 0.000 0.430 432 R N -0.131 120.339 120.500 -0.050 0.000 2.091 432 R HA -0.127 4.213 4.340 -0.001 0.000 0.238 432 R C 2.394 178.677 176.300 -0.029 0.000 1.136 432 R CA 1.447 57.529 56.100 -0.029 0.000 0.959 432 R CB -0.214 30.063 30.300 -0.039 0.000 0.856 432 R HN 0.226 nan 8.270 nan 0.000 0.437 433 R N 0.292 120.766 120.500 -0.043 0.000 2.081 433 R HA -0.080 4.259 4.340 -0.001 0.000 0.235 433 R C 2.382 178.669 176.300 -0.021 0.000 1.131 433 R CA 1.304 57.385 56.100 -0.033 0.000 0.960 433 R CB -0.134 30.141 30.300 -0.042 0.000 0.856 433 R HN 0.226 nan 8.270 nan 0.000 0.436 434 R N 0.004 120.491 120.500 -0.021 0.000 2.081 434 R HA -0.070 4.269 4.340 -0.001 0.000 0.235 434 R C 2.313 178.613 176.300 0.000 0.000 1.131 434 R CA 1.328 57.423 56.100 -0.008 0.000 0.960 434 R CB -0.337 29.960 30.300 -0.004 0.000 0.856 434 R HN 0.192 nan 8.270 nan 0.000 0.436 435 A N 1.395 124.216 122.820 0.002 0.000 1.902 435 A HA -0.173 4.147 4.320 -0.001 0.000 0.217 435 A C 2.124 179.708 177.584 0.000 0.000 1.181 435 A CA 1.203 53.243 52.037 0.005 0.000 0.623 435 A CB -0.354 18.651 19.000 0.009 0.000 0.818 435 A HN 0.219 nan 8.150 nan 0.000 0.443 436 R N -0.758 119.739 120.500 -0.005 0.000 2.081 436 R HA -0.137 4.202 4.340 -0.001 0.000 0.235 436 R C 2.331 178.634 176.300 0.005 0.000 1.131 436 R CA 1.458 57.555 56.100 -0.004 0.000 0.960 436 R CB -0.330 29.965 30.300 -0.009 0.000 0.856 436 R HN 0.763 nan 8.270 nan 0.000 0.436 437 E N 0.534 120.737 120.200 0.005 0.000 2.077 437 E HA -0.186 4.164 4.350 -0.001 0.000 0.193 437 E C 1.865 178.473 176.600 0.014 0.000 0.989 437 E CA 1.236 57.642 56.400 0.010 0.000 0.800 437 E CB 0.012 29.715 29.700 0.005 0.000 0.746 437 E HN 0.365 nan 8.360 nan 0.000 0.452 438 A N 0.697 123.524 122.820 0.011 0.000 1.929 438 A HA -0.129 4.191 4.320 -0.001 0.000 0.216 438 A C 2.281 179.874 177.584 0.015 0.000 1.176 438 A CA 1.688 53.732 52.037 0.012 0.000 0.628 438 A CB -0.439 18.567 19.000 0.010 0.000 0.816 438 A HN 0.415 nan 8.150 nan 0.000 0.444 439 S N -1.594 114.114 115.700 0.013 0.000 2.414 439 S HA 0.378 4.848 4.470 -0.001 0.000 0.227 439 S C 1.479 176.095 174.600 0.027 0.000 1.022 439 S CA 1.194 59.401 58.200 0.013 0.000 0.958 439 S CB -0.748 62.452 63.200 -0.001 0.000 0.797 439 S HN 1.993 nan 8.310 nan 0.000 0.493 440 G N 1.723 110.545 108.800 0.037 0.000 2.498 440 G HA2 -0.247 3.713 3.960 -0.001 0.000 0.245 440 G HA3 -0.247 3.713 3.960 -0.001 0.000 0.245 440 G C -0.120 174.844 174.900 0.107 0.000 1.204 440 G CA -0.243 44.902 45.100 0.076 0.000 0.933 440 G HN 0.700 nan 8.290 nan 0.000 0.574 441 F N 0.000 119.948 119.950 -0.003 0.000 2.286 441 F HA 0.000 4.526 4.527 -0.001 0.000 0.279 441 F CA 0.000 57.998 58.000 -0.003 0.000 1.383 441 F CB 0.000 38.999 39.000 -0.002 0.000 1.145 441 F HN 0.000 nan 8.300 nan 0.000 0.574