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 3mw9_1_E DATA FIRST_RESID 1 DATA SEQUENCE ADREDDPNFF KMVEGFFDRG ASIVEDKLVE DLKTRETEEQ KRNRVRSILR DATA SEQUENCE IIKPCNHVLS LSFPIRRDDG SWEVIEGYRA QHSQHRTPCK GGIRYSTDVS DATA SEQUENCE VDEVKALASL MTYKCAVVDV PFGGAKAGVK INPKNYTDNE LEKITRRFTM DATA SEQUENCE ELAKKGFIGP GVDVPAPDMS TGEREMSWIA DTYASTIGHY DINAHACVTG DATA SEQUENCE KPISQGGIHG RISATGRGVF HGIENFINEA SYMSILGMTP GFGDKTFVVQ DATA SEQUENCE GFGNVGLHSM RYLHRFGAKC ITVGESDGSI WNPDGIDPKE LEDFKLQHGT DATA SEQUENCE ILGFPKAKIY EGSILEVDCD ILIPAASEKQ LTKSNAPRVK AKIIAEGANG DATA SEQUENCE PTTPEADKIF LERNIMVIPD LYLNAGGVTV SYFEWLNNLN HVSYGRLTFK DATA SEQUENCE YERDSNYHLL MSVQESLERK FGKHGGTIPI VPTAEFQDRI SGASEKDIVH DATA SEQUENCE SGLAYTMERS ARQIMRTAMK YNLGLDLRTA AYVNAIEKVF RVYNEAGVTF DATA SEQUENCE T 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.584 177.584 0.001 0.000 1.274 1 A CA 0.000 52.036 52.037 -0.001 0.000 0.836 1 A CB 0.000 19.005 19.000 0.008 0.000 0.831 2 D N 0.923 121.321 120.400 -0.002 0.000 3.305 2 D HA 0.534 5.178 4.640 0.007 0.000 0.221 2 D C 1.603 177.903 176.300 -0.000 0.000 1.187 2 D CA 1.448 55.447 54.000 -0.001 0.000 1.276 2 D CB 0.519 41.316 40.800 -0.004 0.000 0.924 2 D HN 0.551 nan 8.370 nan 0.000 0.189 3 R N -1.692 118.806 120.500 -0.003 0.000 2.797 3 R HA 0.082 4.426 4.340 0.007 0.000 0.029 3 R C 1.332 177.630 176.300 -0.005 0.000 0.819 3 R CA -0.306 55.793 56.100 -0.002 0.000 3.212 3 R CB -0.211 30.088 30.300 -0.001 0.000 0.921 3 R HN 0.032 nan 8.270 nan 0.000 0.547 4 E N 1.445 121.640 120.200 -0.007 0.000 2.347 4 E HA -0.026 4.328 4.350 0.007 0.000 0.196 4 E C -0.572 176.021 176.600 -0.012 0.000 1.008 4 E CA 1.174 57.568 56.400 -0.010 0.000 0.852 4 E CB 0.151 29.843 29.700 -0.013 0.000 0.783 4 E HN 0.296 nan 8.360 nan 0.000 0.505 5 D N 0.209 120.602 120.400 -0.011 0.000 2.634 5 D HA 0.048 4.692 4.640 0.007 0.000 0.236 5 D C -1.656 174.637 176.300 -0.012 0.000 1.323 5 D CA -0.248 53.744 54.000 -0.013 0.000 0.884 5 D CB 0.116 40.907 40.800 -0.015 0.000 1.496 5 D HN -0.247 nan 8.370 nan 0.000 0.525 6 D N 2.760 123.154 120.400 -0.011 0.000 2.607 6 D HA 0.288 4.932 4.640 0.007 0.000 0.318 6 D C -2.225 174.071 176.300 -0.007 0.000 1.212 6 D CA -1.386 52.607 54.000 -0.012 0.000 0.861 6 D CB 0.971 41.767 40.800 -0.006 0.000 1.064 6 D HN 0.171 nan 8.370 nan 0.000 0.500 7 P HA 0.106 nan 4.420 nan 0.000 0.271 7 P C 0.172 177.488 177.300 0.028 0.000 1.218 7 P CA -0.463 62.635 63.100 -0.004 0.000 0.780 7 P CB 0.726 32.410 31.700 -0.026 0.000 0.901 8 N N 2.244 120.972 118.700 0.046 0.000 2.365 8 N HA -0.095 4.649 4.740 0.007 0.000 0.265 8 N C 0.776 176.393 175.510 0.177 0.000 1.288 8 N CA 0.136 53.247 53.050 0.101 0.000 0.869 8 N CB 0.102 38.640 38.487 0.085 0.000 1.071 8 N HN 0.462 nan 8.380 nan 0.000 0.480 9 F N 4.167 124.141 119.950 0.040 0.000 2.171 9 F HA -0.227 4.304 4.527 0.007 0.000 0.300 9 F C 1.694 177.540 175.800 0.077 0.000 1.090 9 F CA 0.614 58.643 58.000 0.048 0.000 1.293 9 F CB -0.015 39.029 39.000 0.072 0.000 1.013 9 F HN 0.599 nan 8.300 nan 0.000 0.486 10 F N 1.464 121.435 119.950 0.036 0.000 2.163 10 F HA -0.163 4.368 4.527 0.006 0.000 0.297 10 F C 2.201 177.979 175.800 -0.037 0.000 1.094 10 F CA 1.508 59.459 58.000 -0.081 0.000 1.290 10 F CB -0.261 38.696 39.000 -0.072 0.000 1.017 10 F HN -0.241 nan 8.300 nan 0.000 0.483 11 K N 0.114 120.430 120.400 -0.141 0.000 2.155 11 K HA -0.187 4.137 4.320 0.007 0.000 0.203 11 K C 2.090 178.539 176.600 -0.252 0.000 1.052 11 K CA 1.591 57.728 56.287 -0.249 0.000 0.948 11 K CB -0.351 32.096 32.500 -0.088 0.000 0.728 11 K HN 0.421 nan 8.250 nan 0.000 0.448 12 M N 1.263 120.767 119.600 -0.160 0.000 2.073 12 M HA -0.219 4.265 4.480 0.007 0.000 0.258 12 M C 1.923 177.904 176.300 -0.532 0.000 1.070 12 M CA 1.800 56.933 55.300 -0.279 0.000 1.103 12 M CB -0.166 32.379 32.600 -0.091 0.000 1.321 12 M HN -0.084 nan 8.290 nan 0.000 0.405 13 V N 0.836 120.574 119.914 -0.294 0.000 2.343 13 V HA -0.270 3.854 4.120 0.007 0.000 0.247 13 V C 2.174 178.149 176.094 -0.199 0.000 1.051 13 V CA 2.325 64.518 62.300 -0.178 0.000 1.036 13 V CB -1.145 30.694 31.823 0.026 0.000 0.654 13 V HN 0.560 nan 8.190 nan 0.000 0.451 14 E N 0.433 120.427 120.200 -0.344 0.000 2.097 14 E HA -0.216 4.138 4.350 0.007 0.000 0.196 14 E C 2.334 178.844 176.600 -0.149 0.000 1.000 14 E CA 1.365 57.596 56.400 -0.281 0.000 0.804 14 E CB -0.571 28.873 29.700 -0.427 0.000 0.740 14 E HN 0.669 nan 8.360 nan 0.000 0.454 15 G N 0.986 109.634 108.800 -0.254 0.000 2.586 15 G HA2 -0.291 3.673 3.960 0.007 0.000 0.218 15 G HA3 -0.291 3.673 3.960 0.007 0.000 0.218 15 G C 1.354 176.148 174.900 -0.178 0.000 1.216 15 G CA 1.039 46.000 45.100 -0.232 0.000 0.786 15 G HN 0.247 nan 8.290 nan 0.000 0.583 16 F N -0.425 119.359 119.950 -0.276 0.000 2.154 16 F HA -0.084 4.447 4.527 0.006 0.000 0.301 16 F C 2.349 177.712 175.800 -0.729 0.000 1.087 16 F CA 0.783 58.428 58.000 -0.592 0.000 1.274 16 F CB -0.311 38.127 39.000 -0.935 0.000 1.009 16 F HN 0.156 nan 8.300 nan 0.000 0.485 17 F N 1.557 121.256 119.950 -0.418 0.000 2.075 17 F HA -0.248 4.282 4.527 0.005 0.000 0.297 17 F C 2.242 177.920 175.800 -0.204 0.000 1.113 17 F CA 1.828 59.655 58.000 -0.288 0.000 1.218 17 F CB -0.541 38.355 39.000 -0.174 0.000 0.984 17 F HN -0.137 nan 8.300 nan 0.000 0.472 18 D N -0.006 120.420 120.400 0.044 0.000 2.123 18 D HA -0.238 4.406 4.640 0.007 0.000 0.196 18 D C 2.261 178.484 176.300 -0.128 0.000 0.992 18 D CA 1.491 55.480 54.000 -0.018 0.000 0.833 18 D CB -0.480 40.321 40.800 0.001 0.000 0.954 18 D HN 0.178 nan 8.370 nan 0.000 0.455 19 R N 0.853 121.273 120.500 -0.133 0.000 2.096 19 R HA -0.123 4.221 4.340 0.007 0.000 0.240 19 R C 2.246 178.429 176.300 -0.195 0.000 1.139 19 R CA 2.176 58.196 56.100 -0.134 0.000 0.952 19 R CB -1.012 29.228 30.300 -0.101 0.000 0.854 19 R HN 0.199 nan 8.270 nan 0.000 0.436 20 G N -0.654 107.983 108.800 -0.272 0.000 2.408 20 G HA2 -0.167 3.797 3.960 0.007 0.000 0.217 20 G HA3 -0.167 3.797 3.960 0.007 0.000 0.217 20 G C 1.584 176.270 174.900 -0.357 0.000 1.150 20 G CA 0.694 45.608 45.100 -0.311 0.000 0.776 20 G HN 0.518 nan 8.290 nan 0.000 0.542 21 A N 1.616 124.193 122.820 -0.406 0.000 1.892 21 A HA -0.143 4.181 4.320 0.007 0.000 0.218 21 A C 2.787 180.236 177.584 -0.224 0.000 1.188 21 A CA 3.011 54.848 52.037 -0.332 0.000 0.631 21 A CB -0.963 17.901 19.000 -0.225 0.000 0.822 21 A HN 0.787 nan 8.150 nan 0.000 0.447 22 S N -0.039 115.556 115.700 -0.176 0.000 2.368 22 S HA -0.134 4.340 4.470 0.007 0.000 0.225 22 S C 1.846 176.363 174.600 -0.139 0.000 1.030 22 S CA 1.372 59.495 58.200 -0.128 0.000 0.999 22 S CB -0.633 62.510 63.200 -0.095 0.000 0.844 22 S HN 0.368 nan 8.310 nan 0.000 0.459 23 I N 2.670 123.126 120.570 -0.190 0.000 2.163 23 I HA -0.120 4.054 4.170 0.007 0.000 0.243 23 I C 2.582 178.553 176.117 -0.243 0.000 1.085 23 I CA 1.621 62.778 61.300 -0.238 0.000 1.347 23 I CB -1.491 36.273 38.000 -0.393 0.000 1.044 23 I HN 0.433 nan 8.210 nan 0.000 0.408 24 V N -1.785 117.962 119.914 -0.277 0.000 3.506 24 V HA 0.057 4.181 4.120 0.007 0.000 0.263 24 V C 2.164 178.166 176.094 -0.153 0.000 1.203 24 V CA 0.720 62.904 62.300 -0.192 0.000 1.133 24 V CB -0.631 31.055 31.823 -0.228 0.000 0.802 24 V HN 0.380 nan 8.190 nan 0.000 0.459 25 E N 1.371 121.471 120.200 -0.167 0.000 2.147 25 E HA -0.351 4.003 4.350 0.007 0.000 0.199 25 E C 1.655 178.187 176.600 -0.114 0.000 1.005 25 E CA 2.247 58.549 56.400 -0.163 0.000 0.810 25 E CB -0.111 29.515 29.700 -0.123 0.000 0.736 25 E HN 0.654 nan 8.360 nan 0.000 0.460 26 D N 0.276 120.640 120.400 -0.061 0.000 2.084 26 D HA -0.162 4.482 4.640 0.007 0.000 0.194 26 D C 1.808 178.095 176.300 -0.021 0.000 0.990 26 D CA 1.241 55.226 54.000 -0.026 0.000 0.826 26 D CB -0.255 40.549 40.800 0.007 0.000 0.971 26 D HN 0.168 nan 8.370 nan 0.000 0.453 27 K N 0.425 120.825 120.400 -0.001 0.000 2.074 27 K HA -0.134 4.190 4.320 0.007 0.000 0.209 27 K C 2.207 178.787 176.600 -0.033 0.000 1.048 27 K CA 0.896 57.189 56.287 0.009 0.000 0.926 27 K CB -0.182 32.357 32.500 0.065 0.000 0.713 27 K HN 0.119 nan 8.250 nan 0.000 0.444 28 L N 0.427 121.578 121.223 -0.120 0.000 2.046 28 L HA -0.188 4.155 4.340 0.007 0.000 0.208 28 L C 2.384 179.209 176.870 -0.074 0.000 1.077 28 L CA 0.923 55.647 54.840 -0.194 0.000 0.747 28 L CB -0.501 41.205 42.059 -0.590 0.000 0.896 28 L HN 0.041 nan 8.230 nan 0.000 0.432 29 V N -0.078 119.797 119.914 -0.064 0.000 2.427 29 V HA -0.241 3.883 4.120 0.007 0.000 0.248 29 V C 2.469 178.572 176.094 0.015 0.000 1.051 29 V CA 1.813 64.109 62.300 -0.007 0.000 1.048 29 V CB -0.451 31.364 31.823 -0.013 0.000 0.666 29 V HN 0.465 nan 8.190 nan 0.000 0.456 30 E N 2.565 122.768 120.200 0.006 0.000 2.007 30 E HA -0.282 4.072 4.350 0.007 0.000 0.203 30 E C 1.570 178.187 176.600 0.029 0.000 1.020 30 E CA 2.267 58.676 56.400 0.015 0.000 0.845 30 E CB -0.611 29.095 29.700 0.010 0.000 0.779 30 E HN 0.749 nan 8.360 nan 0.000 0.466 31 D N -0.038 120.384 120.400 0.037 0.000 2.378 31 D HA -0.074 4.570 4.640 0.007 0.000 0.227 31 D C 0.283 176.625 176.300 0.071 0.000 1.012 31 D CA 0.011 54.041 54.000 0.051 0.000 0.905 31 D CB -0.357 40.476 40.800 0.055 0.000 0.895 31 D HN 0.213 nan 8.370 nan 0.000 0.532 32 L N 1.277 122.548 121.223 0.080 0.000 2.342 32 L HA 0.234 4.578 4.340 0.007 0.000 0.285 32 L C -0.545 176.368 176.870 0.071 0.000 1.095 32 L CA -0.296 54.605 54.840 0.101 0.000 0.843 32 L CB 0.255 42.393 42.059 0.132 0.000 1.201 32 L HN -0.223 nan 8.230 nan 0.000 0.445 33 K N 4.157 124.595 120.400 0.062 0.000 2.234 33 K HA 0.553 4.877 4.320 0.007 0.000 0.277 33 K C -0.489 176.138 176.600 0.045 0.000 1.038 33 K CA -0.228 56.087 56.287 0.047 0.000 0.888 33 K CB 1.271 33.794 32.500 0.039 0.000 1.091 33 K HN 0.591 nan 8.250 nan 0.000 0.467 34 T N 1.557 116.135 114.554 0.040 0.000 2.923 34 T HA 0.239 4.593 4.350 0.007 0.000 0.311 34 T C 0.987 175.706 174.700 0.030 0.000 1.183 34 T CA -0.660 61.463 62.100 0.038 0.000 1.020 34 T CB 2.544 71.439 68.868 0.046 0.000 1.165 34 T HN 0.524 nan 8.240 nan 0.000 0.482 35 R N 1.336 121.852 120.500 0.027 0.000 2.075 35 R HA 0.029 4.373 4.340 0.007 0.000 0.230 35 R C 1.255 177.568 176.300 0.023 0.000 1.140 35 R CA 1.532 57.645 56.100 0.023 0.000 0.928 35 R CB 0.034 30.347 30.300 0.021 0.000 0.834 35 R HN 0.530 nan 8.270 nan 0.000 0.429 36 E N 1.450 121.665 120.200 0.024 0.000 2.385 36 E HA -0.064 4.290 4.350 0.007 0.000 0.201 36 E C -0.122 176.494 176.600 0.026 0.000 1.250 36 E CA 0.249 56.663 56.400 0.024 0.000 1.104 36 E CB -0.707 29.008 29.700 0.025 0.000 1.174 36 E HN 0.301 nan 8.360 nan 0.000 0.461 37 T N 0.303 114.873 114.554 0.026 0.000 2.854 37 T HA -0.060 4.294 4.350 0.007 0.000 0.336 37 T C 0.315 175.028 174.700 0.023 0.000 1.095 37 T CA 0.928 63.044 62.100 0.026 0.000 1.118 37 T CB 0.673 69.556 68.868 0.024 0.000 1.025 37 T HN 0.435 nan 8.240 nan 0.000 0.549 38 E N 0.577 120.790 120.200 0.022 0.000 0.925 38 E HA 0.014 4.368 4.350 0.007 0.000 0.160 38 E C -0.793 175.819 176.600 0.019 0.000 2.480 38 E CA -0.657 55.754 56.400 0.019 0.000 1.499 38 E CB -0.439 29.272 29.700 0.018 0.000 0.625 38 E HN 0.506 nan 8.360 nan 0.000 0.871 39 E N 0.512 120.723 120.200 0.017 0.000 2.558 39 E HA 0.070 4.424 4.350 0.007 0.000 0.205 39 E C 0.700 177.312 176.600 0.020 0.000 1.006 39 E CA 0.128 56.538 56.400 0.016 0.000 0.961 39 E CB 0.815 30.522 29.700 0.011 0.000 1.044 39 E HN 0.233 nan 8.360 nan 0.000 0.465 40 Q N 1.273 121.087 119.800 0.024 0.000 2.378 40 Q HA 0.025 4.369 4.340 0.007 0.000 0.205 40 Q C 1.473 177.496 176.000 0.039 0.000 0.954 40 Q CA 1.144 56.964 55.803 0.029 0.000 0.901 40 Q CB 0.210 28.964 28.738 0.027 0.000 0.981 40 Q HN 0.066 nan 8.270 nan 0.000 0.483 41 K N -0.205 120.219 120.400 0.040 0.000 1.991 41 K HA -0.119 4.205 4.320 0.007 0.000 0.212 41 K C 2.058 178.688 176.600 0.050 0.000 1.049 41 K CA 1.283 57.602 56.287 0.052 0.000 0.932 41 K CB -0.116 32.411 32.500 0.045 0.000 0.717 41 K HN 0.123 nan 8.250 nan 0.000 0.441 42 R N 1.016 121.534 120.500 0.030 0.000 2.113 42 R HA -0.149 4.195 4.340 0.007 0.000 0.244 42 R C 1.805 178.123 176.300 0.030 0.000 1.142 42 R CA 1.451 57.562 56.100 0.019 0.000 0.953 42 R CB -0.915 29.391 30.300 0.009 0.000 0.860 42 R HN 0.325 nan 8.270 nan 0.000 0.438 43 N N 0.407 119.127 118.700 0.034 0.000 2.396 43 N HA -0.118 4.626 4.740 0.007 0.000 0.180 43 N C 1.761 177.306 175.510 0.057 0.000 1.028 43 N CA 0.682 53.754 53.050 0.038 0.000 0.893 43 N CB -0.175 38.330 38.487 0.030 0.000 0.967 43 N HN 0.307 nan 8.380 nan 0.000 0.440 44 R N 0.490 121.035 120.500 0.075 0.000 2.080 44 R HA 0.076 4.420 4.340 0.007 0.000 0.222 44 R C 1.719 178.122 176.300 0.172 0.000 1.107 44 R CA 0.606 56.769 56.100 0.105 0.000 0.980 44 R CB -0.099 30.264 30.300 0.105 0.000 0.879 44 R HN -0.115 nan 8.270 nan 0.000 0.439 45 V N 1.404 121.426 119.914 0.180 0.000 2.343 45 V HA -0.188 3.936 4.120 0.007 0.000 0.247 45 V C 2.309 178.489 176.094 0.145 0.000 1.051 45 V CA 1.841 64.270 62.300 0.214 0.000 1.036 45 V CB -0.454 31.362 31.823 -0.012 0.000 0.654 45 V HN 0.363 nan 8.190 nan 0.000 0.451 46 R N -0.726 119.820 120.500 0.078 0.000 2.193 46 R HA -0.022 4.322 4.340 0.007 0.000 0.213 46 R C 2.525 178.868 176.300 0.072 0.000 1.055 46 R CA 1.093 57.228 56.100 0.058 0.000 0.995 46 R CB -0.248 30.070 30.300 0.030 0.000 0.893 46 R HN 0.410 nan 8.270 nan 0.000 0.459 47 S N 1.060 116.808 115.700 0.081 0.000 2.357 47 S HA -0.012 4.462 4.470 0.007 0.000 0.221 47 S C 1.919 176.558 174.600 0.066 0.000 1.031 47 S CA 0.867 59.104 58.200 0.062 0.000 0.982 47 S CB 0.013 63.248 63.200 0.057 0.000 0.853 47 S HN 0.187 nan 8.310 nan 0.000 0.458 48 I N 1.362 122.002 120.570 0.117 0.000 2.252 48 I HA -0.151 4.023 4.170 0.007 0.000 0.245 48 I C 1.915 178.073 176.117 0.068 0.000 1.102 48 I CA 0.962 62.316 61.300 0.090 0.000 1.385 48 I CB -0.345 37.748 38.000 0.154 0.000 1.064 48 I HN 0.231 nan 8.210 nan 0.000 0.414 49 L N 0.318 121.646 121.223 0.174 0.000 2.131 49 L HA -0.200 4.144 4.340 0.007 0.000 0.210 49 L C 2.712 179.640 176.870 0.097 0.000 1.092 49 L CA 1.219 56.181 54.840 0.203 0.000 0.759 49 L CB -0.580 41.612 42.059 0.222 0.000 0.903 49 L HN 0.242 nan 8.230 nan 0.000 0.435 50 R N 0.584 121.112 120.500 0.048 0.000 2.189 50 R HA -0.081 4.263 4.340 0.007 0.000 0.218 50 R C 2.108 178.378 176.300 -0.050 0.000 1.074 50 R CA 0.925 57.025 56.100 -0.001 0.000 0.991 50 R CB -0.006 30.301 30.300 0.012 0.000 0.883 50 R HN 0.368 nan 8.270 nan 0.000 0.457 51 I N 0.172 120.699 120.570 -0.072 0.000 2.584 51 I HA -0.162 4.012 4.170 0.007 0.000 0.255 51 I C 1.880 177.881 176.117 -0.193 0.000 1.145 51 I CA 0.704 61.941 61.300 -0.106 0.000 1.462 51 I CB 0.043 37.991 38.000 -0.086 0.000 1.102 51 I HN 0.175 nan 8.210 nan 0.000 0.433 52 I N 0.701 121.101 120.570 -0.282 0.000 2.439 52 I HA -0.237 3.937 4.170 0.007 0.000 0.251 52 I C 2.376 178.389 176.117 -0.174 0.000 1.139 52 I CA 1.191 62.308 61.300 -0.305 0.000 1.438 52 I CB -0.213 37.663 38.000 -0.208 0.000 1.085 52 I HN 0.127 nan 8.210 nan 0.000 0.427 53 K N 0.759 121.019 120.400 -0.233 0.000 2.001 53 K HA -0.049 4.275 4.320 0.007 0.000 0.208 53 K C -1.577 175.076 176.600 0.089 0.000 1.048 53 K CA 0.696 56.854 56.287 -0.215 0.000 0.932 53 K CB -1.086 31.212 32.500 -0.337 0.000 0.715 53 K HN 0.250 nan 8.250 nan 0.000 0.437 54 P HA 0.048 nan 4.420 nan 0.000 0.275 54 P C -0.550 176.677 177.300 -0.123 0.000 1.227 54 P CA -0.135 63.019 63.100 0.089 0.000 0.781 54 P CB 0.757 32.465 31.700 0.013 0.000 0.906 55 C N 3.414 122.671 119.300 -0.072 0.000 2.634 55 C HA 0.007 4.471 4.460 0.007 0.000 0.418 55 C C 2.303 177.202 174.990 -0.151 0.000 1.373 55 C CA 0.146 59.083 59.018 -0.135 0.000 1.756 55 C CB -1.846 25.858 27.740 -0.060 0.000 2.589 55 C HN 0.629 nan 8.230 nan 0.000 0.602 56 N N 0.795 119.397 118.700 -0.163 0.000 2.106 56 N HA -0.075 4.669 4.740 0.007 0.000 0.188 56 N C -0.263 175.012 175.510 -0.392 0.000 1.029 56 N CA 1.020 53.921 53.050 -0.247 0.000 0.848 56 N CB 0.005 38.391 38.487 -0.169 0.000 1.007 56 N HN 0.749 nan 8.380 nan 0.000 0.423 57 H N -0.928 118.179 119.070 0.061 0.000 2.759 57 H HA 0.489 5.050 4.556 0.007 0.000 0.354 57 H C -1.355 174.120 175.328 0.245 0.000 1.074 57 H CA -0.691 55.456 56.048 0.165 0.000 1.226 57 H CB 2.106 31.973 29.762 0.175 0.000 1.648 57 H HN -0.234 nan 8.280 nan 0.000 0.529 58 V N 3.681 123.775 119.914 0.300 0.000 2.577 58 V HA 0.238 4.362 4.120 0.007 0.000 0.303 58 V C -0.996 175.105 176.094 0.012 0.000 1.042 58 V CA -0.708 61.685 62.300 0.154 0.000 0.872 58 V CB 2.033 33.884 31.823 0.047 0.000 0.998 58 V HN 0.470 nan 8.190 nan 0.000 0.423 59 L N 4.846 125.887 121.223 -0.303 0.000 2.296 59 L HA 0.773 5.117 4.340 0.007 0.000 0.286 59 L C 0.007 176.776 176.870 -0.168 0.000 1.023 59 L CA 0.553 55.113 54.840 -0.467 0.000 0.812 59 L CB 1.895 43.159 42.059 -1.326 0.000 1.223 59 L HN 0.685 nan 8.230 nan 0.000 0.421 60 S N 5.911 121.583 115.700 -0.047 0.000 2.482 60 S HA 0.873 5.347 4.470 0.007 0.000 0.303 60 S C -0.824 173.720 174.600 -0.094 0.000 1.091 60 S CA -0.664 57.529 58.200 -0.011 0.000 1.057 60 S CB 1.430 64.727 63.200 0.162 0.000 1.031 60 S HN 0.572 nan 8.310 nan 0.000 0.485 61 L N -0.520 120.615 121.223 -0.146 0.000 2.341 61 L HA 0.951 5.295 4.340 0.007 0.000 0.254 61 L C -0.439 176.405 176.870 -0.043 0.000 1.040 61 L CA -0.753 54.072 54.840 -0.024 0.000 0.837 61 L CB 1.593 43.706 42.059 0.091 0.000 1.425 61 L HN 0.448 nan 8.230 nan 0.000 0.414 62 S N 0.620 116.337 115.700 0.028 0.000 2.733 62 S HA 0.837 5.311 4.470 0.007 0.000 0.294 62 S C -1.283 173.357 174.600 0.067 0.000 1.149 62 S CA -0.450 57.712 58.200 -0.064 0.000 1.034 62 S CB 0.688 63.843 63.200 -0.075 0.000 1.015 62 S HN 0.605 nan 8.310 nan 0.000 0.486 63 F N 1.876 121.814 119.950 -0.020 0.000 2.565 63 F HA 0.800 5.331 4.527 0.006 0.000 0.313 63 F C -2.980 172.835 175.800 0.024 0.000 1.091 63 F CA -2.831 55.170 58.000 0.003 0.000 0.915 63 F CB 0.980 39.998 39.000 0.029 0.000 1.208 63 F HN 0.206 nan 8.300 nan 0.000 0.453 64 P HA 0.254 nan 4.420 nan 0.000 0.276 64 P C -0.908 176.611 177.300 0.366 0.000 1.230 64 P CA 0.018 63.226 63.100 0.181 0.000 0.776 64 P CB 1.841 33.563 31.700 0.036 0.000 0.888 65 I N 3.100 123.880 120.570 0.351 0.000 2.498 65 I HA 0.333 4.507 4.170 0.007 0.000 0.290 65 I C 0.524 176.765 176.117 0.207 0.000 1.032 65 I CA -1.015 60.460 61.300 0.292 0.000 1.073 65 I CB 2.275 40.371 38.000 0.160 0.000 1.251 65 I HN 0.351 nan 8.210 nan 0.000 0.426 66 R N 5.939 126.395 120.500 -0.073 0.000 2.202 66 R HA 0.332 4.676 4.340 0.007 0.000 0.334 66 R C 0.027 176.172 176.300 -0.257 0.000 1.036 66 R CA -0.661 55.132 56.100 -0.512 0.000 0.878 66 R CB 0.697 30.386 30.300 -1.018 0.000 1.067 66 R HN 0.501 nan 8.270 nan 0.000 0.457 67 R N 2.368 122.748 120.500 -0.201 0.000 2.827 67 R HA -0.051 4.293 4.340 0.007 0.000 0.269 67 R C 0.481 176.697 176.300 -0.140 0.000 1.048 67 R CA -0.073 55.958 56.100 -0.116 0.000 1.173 67 R CB 0.415 30.656 30.300 -0.099 0.000 1.070 67 R HN 0.667 nan 8.270 nan 0.000 0.498 68 D N 1.017 121.362 120.400 -0.092 0.000 2.178 68 D HA -0.168 4.476 4.640 0.007 0.000 0.201 68 D C 1.116 177.358 176.300 -0.096 0.000 0.980 68 D CA 1.641 55.589 54.000 -0.087 0.000 0.842 68 D CB -0.218 40.548 40.800 -0.057 0.000 0.948 68 D HN 0.599 nan 8.370 nan 0.000 0.472 69 D N -1.292 119.049 120.400 -0.098 0.000 2.378 69 D HA 0.083 4.727 4.640 0.007 0.000 0.227 69 D C 1.551 177.786 176.300 -0.107 0.000 1.012 69 D CA 0.976 54.922 54.000 -0.090 0.000 0.905 69 D CB -0.015 40.738 40.800 -0.079 0.000 0.895 69 D HN 0.229 nan 8.370 nan 0.000 0.532 70 G N -0.267 108.440 108.800 -0.155 0.000 2.254 70 G HA2 -0.276 3.688 3.960 0.007 0.000 0.225 70 G HA3 -0.276 3.688 3.960 0.007 0.000 0.225 70 G C 0.472 175.208 174.900 -0.274 0.000 1.003 70 G CA 0.201 45.180 45.100 -0.201 0.000 0.622 70 G HN 0.889 nan 8.290 nan 0.000 0.507 71 S N -0.275 115.307 115.700 -0.196 0.000 2.592 71 S HA 0.571 5.045 4.470 0.007 0.000 0.271 71 S C -0.049 174.437 174.600 -0.189 0.000 1.326 71 S CA -0.309 57.804 58.200 -0.145 0.000 1.024 71 S CB 0.979 64.152 63.200 -0.045 0.000 0.921 71 S HN 0.443 nan 8.310 nan 0.000 0.527 72 W N 0.838 122.133 121.300 -0.007 0.000 2.316 72 W HA 0.529 5.193 4.660 0.007 0.000 0.321 72 W C 0.660 177.172 176.519 -0.012 0.000 1.203 72 W CA -0.321 57.021 57.345 -0.005 0.000 1.214 72 W CB 0.765 30.222 29.460 -0.005 0.000 1.169 72 W HN 0.812 nan 8.180 nan 0.000 0.561 73 E N 1.725 122.089 120.200 0.274 0.000 2.275 73 E HA 0.427 4.781 4.350 0.007 0.000 0.270 73 E C -1.717 174.932 176.600 0.080 0.000 0.882 73 E CA -0.687 55.793 56.400 0.133 0.000 0.758 73 E CB 1.739 31.493 29.700 0.090 0.000 1.195 73 E HN 0.207 nan 8.360 nan 0.000 0.419 74 V N 6.331 126.246 119.914 0.003 0.000 2.385 74 V HA 0.234 4.358 4.120 0.007 0.000 0.269 74 V C 0.449 176.420 176.094 -0.206 0.000 1.043 74 V CA -0.582 61.660 62.300 -0.096 0.000 0.906 74 V CB 0.439 32.212 31.823 -0.082 0.000 0.995 74 V HN 0.520 nan 8.190 nan 0.000 0.467 75 I N 3.052 123.369 120.570 -0.423 0.000 2.498 75 I HA 0.727 4.901 4.170 0.007 0.000 0.301 75 I C -0.070 175.659 176.117 -0.646 0.000 0.984 75 I CA -0.532 60.448 61.300 -0.533 0.000 1.204 75 I CB 1.894 39.527 38.000 -0.611 0.000 1.362 75 I HN 0.838 nan 8.210 nan 0.000 0.471 76 E N 4.158 124.095 120.200 -0.439 0.000 2.199 76 E HA 0.781 5.135 4.350 0.007 0.000 0.269 76 E C -0.771 175.567 176.600 -0.436 0.000 0.899 76 E CA -0.875 55.285 56.400 -0.399 0.000 0.772 76 E CB 2.130 31.657 29.700 -0.287 0.000 1.155 76 E HN 0.933 nan 8.360 nan 0.000 0.408 77 G N 1.778 110.305 108.800 -0.456 0.000 2.798 77 G HA2 0.626 4.590 3.960 0.007 0.000 0.286 77 G HA3 0.626 4.590 3.960 0.007 0.000 0.286 77 G C -1.791 172.769 174.900 -0.567 0.000 1.389 77 G CA -0.784 44.102 45.100 -0.357 0.000 0.894 77 G HN 0.481 nan 8.290 nan 0.000 0.488 78 Y N -1.326 119.105 120.300 0.220 0.000 2.552 78 Y HA 0.694 5.248 4.550 0.007 0.000 0.337 78 Y C -0.076 175.926 175.900 0.170 0.000 1.094 78 Y CA -0.980 57.197 58.100 0.129 0.000 1.028 78 Y CB 2.797 41.292 38.460 0.057 0.000 1.321 78 Y HN 0.685 nan 8.280 nan 0.000 0.456 79 R N 1.667 122.271 120.500 0.173 0.000 2.538 79 R HA 0.897 5.241 4.340 0.007 0.000 0.292 79 R C -1.821 174.553 176.300 0.124 0.000 1.008 79 R CA -0.554 55.633 56.100 0.144 0.000 0.896 79 R CB 1.474 31.835 30.300 0.102 0.000 1.187 79 R HN 0.825 nan 8.270 nan 0.000 0.440 80 A N 4.066 126.984 122.820 0.163 0.000 2.304 80 A HA 0.446 4.770 4.320 0.007 0.000 0.323 80 A C -0.967 176.742 177.584 0.210 0.000 1.195 80 A CA -0.674 51.465 52.037 0.171 0.000 0.826 80 A CB 1.235 20.277 19.000 0.070 0.000 1.184 80 A HN 0.752 nan 8.150 nan 0.000 0.496 81 Q N 1.450 121.411 119.800 0.268 0.000 2.347 81 Q HA 0.260 4.604 4.340 0.007 0.000 0.262 81 Q C 0.095 176.199 176.000 0.175 0.000 0.980 81 Q CA -0.406 55.512 55.803 0.191 0.000 0.867 81 Q CB 1.665 30.488 28.738 0.142 0.000 1.242 81 Q HN 0.986 nan 8.270 nan 0.000 0.453 82 H N 1.857 120.962 119.070 0.059 0.000 2.306 82 H HA 0.146 4.706 4.556 0.007 0.000 0.307 82 H C 0.076 175.453 175.328 0.082 0.000 1.061 82 H CA 1.033 57.105 56.048 0.041 0.000 1.359 82 H CB 0.770 30.525 29.762 -0.012 0.000 1.407 82 H HN 0.446 nan 8.280 nan 0.000 0.517 83 S N -0.918 114.895 115.700 0.188 0.000 2.542 83 S HA 0.306 4.780 4.470 0.007 0.000 0.293 83 S C -0.454 174.261 174.600 0.191 0.000 1.089 83 S CA -0.689 57.643 58.200 0.219 0.000 0.961 83 S CB 1.872 65.365 63.200 0.489 0.000 1.062 83 S HN 0.525 nan 8.310 nan 0.000 0.483 84 Q N 1.386 121.286 119.800 0.166 0.000 2.155 84 Q HA 0.171 4.515 4.340 0.007 0.000 0.220 84 Q C 1.142 177.143 176.000 0.001 0.000 0.819 84 Q CA -0.299 55.538 55.803 0.057 0.000 1.032 84 Q CB 0.272 29.042 28.738 0.054 0.000 1.151 84 Q HN 0.840 nan 8.270 nan 0.000 0.487 85 H N -0.625 118.422 119.070 -0.039 0.000 2.489 85 H HA 0.058 4.619 4.556 0.007 0.000 0.293 85 H C -0.000 175.306 175.328 -0.037 0.000 1.066 85 H CA 0.749 56.717 56.048 -0.133 0.000 1.305 85 H CB 0.353 30.043 29.762 -0.120 0.000 1.386 85 H HN -0.055 nan 8.280 nan 0.000 0.551 86 R N 1.134 121.247 120.500 -0.645 0.000 2.750 86 R HA 0.361 4.705 4.340 0.007 0.000 0.281 86 R C -0.499 175.699 176.300 -0.170 0.000 0.972 86 R CA -0.170 55.706 56.100 -0.374 0.000 0.912 86 R CB 2.147 32.172 30.300 -0.458 0.000 1.187 86 R HN 0.416 nan 8.270 nan 0.000 0.464 87 T N -0.935 113.586 114.554 -0.055 0.000 2.900 87 T HA 0.619 4.973 4.350 0.007 0.000 0.295 87 T C -2.430 172.315 174.700 0.074 0.000 1.044 87 T CA -1.700 60.393 62.100 -0.011 0.000 0.995 87 T CB 2.366 71.230 68.868 -0.007 0.000 1.072 87 T HN 0.272 nan 8.240 nan 0.000 0.473 88 P HA 0.391 nan 4.420 nan 0.000 0.277 88 P C -0.182 176.972 177.300 -0.242 0.000 1.271 88 P CA -0.551 62.444 63.100 -0.175 0.000 0.795 88 P CB 0.462 31.976 31.700 -0.310 0.000 1.101 89 C N 0.069 119.231 119.300 -0.229 0.000 2.656 89 C HA 0.386 4.850 4.460 0.007 0.000 0.391 89 C C 0.763 175.516 174.990 -0.395 0.000 1.300 89 C CA 0.553 59.446 59.018 -0.209 0.000 2.302 89 C CB -0.952 26.719 27.740 -0.114 0.000 2.655 89 C HN 0.516 nan 8.230 nan 0.000 0.656 90 K N 0.638 120.851 120.400 -0.311 0.000 2.535 90 K HA 0.650 4.974 4.320 0.007 0.000 0.250 90 K C -0.570 175.931 176.600 -0.165 0.000 0.948 90 K CA 0.131 56.184 56.287 -0.390 0.000 0.796 90 K CB 1.343 33.528 32.500 -0.525 0.000 1.216 90 K HN 1.089 nan 8.250 nan 0.000 0.432 91 G N 1.031 109.753 108.800 -0.131 0.000 2.411 91 G HA2 0.471 4.435 3.960 0.007 0.000 0.295 91 G HA3 0.471 4.435 3.960 0.007 0.000 0.295 91 G C -0.781 174.102 174.900 -0.028 0.000 1.542 91 G CA -0.367 44.700 45.100 -0.054 0.000 0.814 91 G HN 0.699 nan 8.290 nan 0.000 0.557 92 G N -1.171 107.628 108.800 -0.003 0.000 2.588 92 G HA2 0.591 4.555 3.960 0.007 0.000 0.281 92 G HA3 0.591 4.555 3.960 0.007 0.000 0.281 92 G C -0.233 174.693 174.900 0.044 0.000 1.236 92 G CA -0.720 44.384 45.100 0.006 0.000 0.969 92 G HN 0.721 nan 8.290 nan 0.000 0.504 93 I N 0.179 120.766 120.570 0.029 0.000 2.410 93 I HA 0.354 4.528 4.170 0.007 0.000 0.286 93 I C 0.058 176.167 176.117 -0.014 0.000 1.009 93 I CA -0.623 60.717 61.300 0.066 0.000 1.111 93 I CB 1.912 39.961 38.000 0.081 0.000 1.262 93 I HN 0.410 nan 8.210 nan 0.000 0.443 94 R N 6.066 126.612 120.500 0.077 0.000 2.295 94 R HA 0.398 4.742 4.340 0.007 0.000 0.324 94 R C -1.676 174.767 176.300 0.239 0.000 0.968 94 R CA -0.453 55.701 56.100 0.089 0.000 0.837 94 R CB 0.977 31.343 30.300 0.110 0.000 1.133 94 R HN 0.364 nan 8.270 nan 0.000 0.450 95 Y N 2.544 122.851 120.300 0.012 0.000 2.367 95 Y HA 0.447 5.001 4.550 0.006 0.000 0.342 95 Y C 0.169 176.073 175.900 0.006 0.000 0.979 95 Y CA -0.695 57.394 58.100 -0.018 0.000 1.161 95 Y CB 1.510 39.955 38.460 -0.025 0.000 1.155 95 Y HN 0.720 nan 8.280 nan 0.000 0.503 96 S N 0.686 116.471 115.700 0.142 0.000 2.622 96 S HA 0.174 4.648 4.470 0.007 0.000 0.275 96 S C 0.326 174.967 174.600 0.069 0.000 1.112 96 S CA -0.138 58.124 58.200 0.102 0.000 0.837 96 S CB 0.447 63.713 63.200 0.110 0.000 1.082 96 S HN 0.615 nan 8.310 nan 0.000 0.456 97 T N -0.562 114.031 114.554 0.064 0.000 3.113 97 T HA 0.198 4.552 4.350 0.007 0.000 0.256 97 T C 0.360 175.098 174.700 0.062 0.000 1.131 97 T CA 0.982 63.115 62.100 0.055 0.000 1.074 97 T CB -0.476 68.425 68.868 0.054 0.000 0.944 97 T HN 0.490 nan 8.240 nan 0.000 0.516 98 D N 1.922 122.364 120.400 0.070 0.000 2.328 98 D HA 0.148 4.792 4.640 0.007 0.000 0.221 98 D C 0.752 177.100 176.300 0.081 0.000 1.072 98 D CA -0.084 53.959 54.000 0.071 0.000 0.850 98 D CB 0.289 41.131 40.800 0.070 0.000 0.922 98 D HN 0.546 nan 8.370 nan 0.000 0.516 99 V N -0.505 119.464 119.914 0.092 0.000 2.614 99 V HA 0.657 4.781 4.120 0.007 0.000 0.291 99 V C 0.236 176.363 176.094 0.056 0.000 1.049 99 V CA -0.593 61.765 62.300 0.098 0.000 1.038 99 V CB 1.259 33.173 31.823 0.151 0.000 0.980 99 V HN 0.091 nan 8.190 nan 0.000 0.481 100 S N 2.700 118.351 115.700 -0.081 0.000 2.638 100 S HA 0.495 4.969 4.470 0.007 0.000 0.274 100 S C 0.345 174.597 174.600 -0.579 0.000 1.157 100 S CA 0.013 58.039 58.200 -0.288 0.000 0.826 100 S CB 1.321 64.449 63.200 -0.121 0.000 1.139 100 S HN 1.198 nan 8.310 nan 0.000 0.474 101 V N 0.896 120.337 119.914 -0.787 0.000 2.407 101 V HA -0.134 3.990 4.120 0.007 0.000 0.248 101 V C 1.762 177.656 176.094 -0.333 0.000 1.055 101 V CA 2.689 64.597 62.300 -0.654 0.000 1.049 101 V CB -1.029 30.526 31.823 -0.448 0.000 0.662 101 V HN 0.985 nan 8.190 nan 0.000 0.455 102 D N -0.800 119.466 120.400 -0.225 0.000 2.178 102 D HA -0.170 4.474 4.640 0.007 0.000 0.202 102 D C 2.188 178.447 176.300 -0.068 0.000 0.974 102 D CA 1.329 55.253 54.000 -0.128 0.000 0.841 102 D CB -0.016 40.771 40.800 -0.022 0.000 0.953 102 D HN 0.626 nan 8.370 nan 0.000 0.478 103 E N -0.011 120.172 120.200 -0.029 0.000 2.047 103 E HA -0.145 4.209 4.350 0.007 0.000 0.191 103 E C 1.955 178.525 176.600 -0.050 0.000 0.987 103 E CA 0.774 57.210 56.400 0.061 0.000 0.799 103 E CB 0.187 29.973 29.700 0.144 0.000 0.752 103 E HN 0.079 nan 8.360 nan 0.000 0.449 104 V N 1.437 121.307 119.914 -0.073 0.000 2.295 104 V HA -0.257 3.867 4.120 0.007 0.000 0.246 104 V C 2.324 178.365 176.094 -0.087 0.000 1.049 104 V CA 2.049 64.321 62.300 -0.048 0.000 1.024 104 V CB -0.460 31.350 31.823 -0.022 0.000 0.648 104 V HN 0.221 nan 8.190 nan 0.000 0.447 105 K N 0.206 120.509 120.400 -0.162 0.000 2.063 105 K HA -0.189 4.135 4.320 0.007 0.000 0.208 105 K C 2.286 178.829 176.600 -0.095 0.000 1.048 105 K CA 1.628 57.778 56.287 -0.229 0.000 0.928 105 K CB -0.451 31.723 32.500 -0.544 0.000 0.713 105 K HN 0.497 nan 8.250 nan 0.000 0.442 106 A N 0.979 123.741 122.820 -0.097 0.000 1.873 106 A HA -0.140 4.184 4.320 0.007 0.000 0.215 106 A C 1.971 179.392 177.584 -0.272 0.000 1.186 106 A CA 1.124 53.065 52.037 -0.160 0.000 0.616 106 A CB -0.455 18.054 19.000 -0.819 0.000 0.823 106 A HN 0.093 nan 8.150 nan 0.000 0.442 107 L N -0.315 120.741 121.223 -0.279 0.000 2.079 107 L HA -0.162 4.182 4.340 0.007 0.000 0.210 107 L C 2.959 179.783 176.870 -0.077 0.000 1.081 107 L CA 1.931 56.698 54.840 -0.122 0.000 0.752 107 L CB -1.573 40.470 42.059 -0.026 0.000 0.896 107 L HN 0.446 nan 8.230 nan 0.000 0.433 108 A N -0.635 122.147 122.820 -0.064 0.000 1.902 108 A HA -0.198 4.126 4.320 0.007 0.000 0.217 108 A C 2.520 179.983 177.584 -0.202 0.000 1.181 108 A CA 1.991 53.999 52.037 -0.048 0.000 0.623 108 A CB -0.665 18.358 19.000 0.039 0.000 0.818 108 A HN 0.561 nan 8.150 nan 0.000 0.443 109 S N -0.012 115.496 115.700 -0.320 0.000 2.387 109 S HA -0.055 4.419 4.470 0.007 0.000 0.226 109 S C 1.920 176.141 174.600 -0.632 0.000 1.026 109 S CA 1.217 58.892 58.200 -0.877 0.000 0.972 109 S CB -0.766 62.125 63.200 -0.514 0.000 0.814 109 S HN 0.433 nan 8.310 nan 0.000 0.477 110 L N 0.286 121.403 121.223 -0.177 0.000 2.043 110 L HA -0.128 4.216 4.340 0.007 0.000 0.212 110 L C 3.002 179.816 176.870 -0.093 0.000 1.075 110 L CA 1.423 56.264 54.840 0.000 0.000 0.752 110 L CB -0.593 41.514 42.059 0.081 0.000 0.891 110 L HN 0.347 nan 8.230 nan 0.000 0.432 111 M N -0.727 118.794 119.600 -0.131 0.000 2.086 111 M HA -0.197 4.287 4.480 0.007 0.000 0.261 111 M C 2.561 178.798 176.300 -0.105 0.000 1.067 111 M CA 2.444 57.693 55.300 -0.084 0.000 1.116 111 M CB -1.426 31.140 32.600 -0.058 0.000 1.348 111 M HN 0.386 nan 8.290 nan 0.000 0.407 112 T N -0.765 113.648 114.554 -0.234 0.000 2.821 112 T HA -0.155 4.199 4.350 0.007 0.000 0.267 112 T C 1.780 176.429 174.700 -0.085 0.000 1.046 112 T CA 1.211 63.223 62.100 -0.147 0.000 1.139 112 T CB -0.370 68.445 68.868 -0.088 0.000 0.871 112 T HN 0.449 nan 8.240 nan 0.000 0.454 113 Y N 0.988 121.293 120.300 0.008 0.000 2.263 113 Y HA 0.140 4.694 4.550 0.006 0.000 0.292 113 Y C 2.808 178.663 175.900 -0.076 0.000 1.130 113 Y CA 0.942 59.018 58.100 -0.041 0.000 1.179 113 Y CB -0.158 38.213 38.460 -0.148 0.000 0.998 113 Y HN 0.170 nan 8.280 nan 0.000 0.532 114 K N 0.399 120.829 120.400 0.050 0.000 2.009 114 K HA -0.218 4.106 4.320 0.007 0.000 0.210 114 K C 1.988 178.594 176.600 0.009 0.000 1.049 114 K CA 2.028 58.322 56.287 0.012 0.000 0.929 114 K CB -0.489 32.010 32.500 -0.001 0.000 0.714 114 K HN 0.327 nan 8.250 nan 0.000 0.440 115 C N 0.395 119.700 119.300 0.008 0.000 2.425 115 C HA -0.030 4.434 4.460 0.007 0.000 0.277 115 C C 2.876 177.863 174.990 -0.006 0.000 1.280 115 C CA 0.679 59.683 59.018 -0.023 0.000 1.744 115 C CB -1.035 26.690 27.740 -0.024 0.000 1.989 115 C HN 0.652 nan 8.230 nan 0.000 0.491 116 A N 0.620 123.481 122.820 0.068 0.000 1.877 116 A HA -0.108 4.216 4.320 0.007 0.000 0.216 116 A C 2.303 179.920 177.584 0.056 0.000 1.186 116 A CA 2.180 54.274 52.037 0.095 0.000 0.620 116 A CB -0.844 18.257 19.000 0.167 0.000 0.822 116 A HN 0.351 nan 8.150 nan 0.000 0.443 117 V N 0.303 120.246 119.914 0.047 0.000 2.282 117 V HA -0.255 3.869 4.120 0.007 0.000 0.249 117 V C 2.294 178.422 176.094 0.057 0.000 1.057 117 V CA 2.165 64.493 62.300 0.047 0.000 1.032 117 V CB -0.891 30.964 31.823 0.054 0.000 0.645 117 V HN 0.645 nan 8.190 nan 0.000 0.447 118 V N -3.005 116.928 119.914 0.033 0.000 3.421 118 V HA 0.283 4.407 4.120 0.007 0.000 0.316 118 V C 0.529 176.617 176.094 -0.010 0.000 1.347 118 V CA 0.177 62.489 62.300 0.019 0.000 1.183 118 V CB -0.582 31.233 31.823 -0.014 0.000 1.092 118 V HN 0.557 nan 8.190 nan 0.000 0.433 119 D N -0.415 119.975 120.400 -0.016 0.000 2.837 119 D HA -0.146 4.498 4.640 0.007 0.000 0.230 119 D C 0.074 176.279 176.300 -0.158 0.000 1.152 119 D CA 0.973 54.951 54.000 -0.036 0.000 0.736 119 D CB -1.281 39.532 40.800 0.023 0.000 1.084 119 D HN 0.496 nan 8.370 nan 0.000 0.429 120 V N 1.835 121.589 119.914 -0.266 0.000 2.383 120 V HA 0.244 4.368 4.120 0.007 0.000 0.275 120 V C -1.490 174.206 176.094 -0.664 0.000 1.036 120 V CA -1.026 60.900 62.300 -0.624 0.000 0.889 120 V CB 1.717 33.180 31.823 -0.600 0.000 0.985 120 V HN -0.072 nan 8.190 nan 0.000 0.459 121 P HA 0.229 nan 4.420 nan 0.000 0.218 121 P C -0.707 176.264 177.300 -0.549 0.000 1.793 121 P CA 0.261 63.032 63.100 -0.548 0.000 0.941 121 P CB -0.489 30.979 31.700 -0.387 0.000 1.919 122 F N -0.356 119.418 119.950 -0.292 0.000 2.577 122 F HA 0.609 5.140 4.527 0.006 0.000 0.318 122 F C 1.320 176.983 175.800 -0.229 0.000 1.065 122 F CA -1.337 56.491 58.000 -0.286 0.000 0.929 122 F CB 2.052 40.871 39.000 -0.301 0.000 1.237 122 F HN -0.029 nan 8.300 nan 0.000 0.468 123 G N 0.129 108.928 108.800 -0.001 0.000 2.547 123 G HA2 0.504 4.468 3.960 0.007 0.000 0.291 123 G HA3 0.504 4.468 3.960 0.007 0.000 0.291 123 G C -0.410 174.522 174.900 0.054 0.000 1.211 123 G CA -0.608 44.510 45.100 0.029 0.000 0.950 123 G HN 0.866 nan 8.290 nan 0.000 0.504 124 G N -1.489 107.359 108.800 0.080 0.000 2.425 124 G HA2 0.747 4.711 3.960 0.007 0.000 0.302 124 G HA3 0.747 4.711 3.960 0.007 0.000 0.302 124 G C -0.418 174.507 174.900 0.041 0.000 1.159 124 G CA 0.391 45.500 45.100 0.016 0.000 0.865 124 G HN 1.358 nan 8.290 nan 0.000 0.515 125 A N 0.789 123.614 122.820 0.008 0.000 2.610 125 A HA 0.889 5.213 4.320 0.007 0.000 0.291 125 A C -1.023 176.578 177.584 0.029 0.000 1.086 125 A CA -0.764 51.295 52.037 0.037 0.000 0.677 125 A CB 2.322 21.334 19.000 0.021 0.000 1.278 125 A HN 0.820 nan 8.150 nan 0.000 0.414 126 K N -0.674 119.764 120.400 0.065 0.000 2.572 126 K HA 0.746 5.069 4.320 0.007 0.000 0.263 126 K C -1.148 175.528 176.600 0.128 0.000 0.932 126 K CA 0.534 56.864 56.287 0.072 0.000 0.838 126 K CB 2.012 34.540 32.500 0.047 0.000 1.366 126 K HN 1.761 nan 8.250 nan 0.000 0.425 127 A N 1.221 124.140 122.820 0.164 0.000 2.384 127 A HA 0.933 5.257 4.320 0.007 0.000 0.312 127 A C -0.740 176.997 177.584 0.254 0.000 1.113 127 A CA -0.378 51.819 52.037 0.267 0.000 0.779 127 A CB 1.814 21.047 19.000 0.389 0.000 1.307 127 A HN 0.733 nan 8.150 nan 0.000 0.436 128 G N -0.492 108.484 108.800 0.292 0.000 2.740 128 G HA2 0.567 4.531 3.960 0.007 0.000 0.296 128 G HA3 0.567 4.531 3.960 0.007 0.000 0.296 128 G C -1.579 173.376 174.900 0.091 0.000 1.439 128 G CA -0.333 44.899 45.100 0.219 0.000 1.066 128 G HN 0.914 nan 8.290 nan 0.000 0.527 129 V N 1.639 121.541 119.914 -0.021 0.000 2.459 129 V HA 0.453 4.577 4.120 0.007 0.000 0.295 129 V C 0.382 176.371 176.094 -0.175 0.000 1.029 129 V CA -0.903 61.218 62.300 -0.298 0.000 0.874 129 V CB 1.888 33.319 31.823 -0.653 0.000 0.985 129 V HN 0.745 nan 8.190 nan 0.000 0.438 130 K N 6.384 126.683 120.400 -0.168 0.000 2.333 130 K HA 0.485 4.809 4.320 0.007 0.000 0.241 130 K C -0.534 175.994 176.600 -0.120 0.000 1.193 130 K CA -0.124 56.123 56.287 -0.068 0.000 1.142 130 K CB -0.095 32.413 32.500 0.013 0.000 1.731 130 K HN 0.779 nan 8.250 nan 0.000 0.344 131 I N -1.506 118.968 120.570 -0.159 0.000 3.074 131 I HA 0.418 4.592 4.170 0.007 0.000 0.310 131 I C -1.430 174.667 176.117 -0.033 0.000 1.153 131 I CA -1.284 59.928 61.300 -0.146 0.000 0.993 131 I CB 2.134 39.847 38.000 -0.478 0.000 1.237 131 I HN 0.141 nan 8.210 nan 0.000 0.443 132 N N 3.719 122.479 118.700 0.101 0.000 2.439 132 N HA 0.414 5.158 4.740 0.007 0.000 0.249 132 N C -2.050 173.588 175.510 0.214 0.000 1.003 132 N CA -1.798 51.337 53.050 0.141 0.000 0.942 132 N CB 1.516 40.090 38.487 0.145 0.000 1.115 132 N HN 0.391 nan 8.380 nan 0.000 0.505 133 P HA -0.118 nan 4.420 nan 0.000 0.222 133 P C 0.305 177.757 177.300 0.253 0.000 1.147 133 P CA 1.170 64.386 63.100 0.193 0.000 0.790 133 P CB 0.249 32.073 31.700 0.206 0.000 0.780 134 K N -0.904 119.614 120.400 0.197 0.000 2.365 134 K HA -0.004 4.320 4.320 0.007 0.000 0.199 134 K C 0.998 177.673 176.600 0.125 0.000 1.045 134 K CA 0.672 57.045 56.287 0.144 0.000 0.962 134 K CB -0.305 32.257 32.500 0.103 0.000 0.759 134 K HN 0.095 nan 8.250 nan 0.000 0.469 135 N N -0.011 118.787 118.700 0.162 0.000 2.383 135 N HA 0.013 4.757 4.740 0.007 0.000 0.192 135 N C -0.929 174.409 175.510 -0.286 0.000 1.141 135 N CA 0.483 53.497 53.050 -0.060 0.000 0.851 135 N CB 0.312 38.705 38.487 -0.158 0.000 0.976 135 N HN 0.100 nan 8.380 nan 0.000 0.465 136 Y N -0.529 119.782 120.300 0.019 0.000 2.462 136 Y HA 0.257 4.811 4.550 0.007 0.000 0.346 136 Y C 0.753 176.673 175.900 0.033 0.000 0.976 136 Y CA -1.546 56.563 58.100 0.015 0.000 1.044 136 Y CB 1.028 39.494 38.460 0.009 0.000 1.230 136 Y HN -0.190 nan 8.280 nan 0.000 0.455 137 T N -2.015 112.622 114.554 0.139 0.000 2.898 137 T HA 0.048 4.402 4.350 0.007 0.000 0.301 137 T C 0.730 175.513 174.700 0.140 0.000 1.049 137 T CA -0.486 61.677 62.100 0.105 0.000 1.095 137 T CB 0.732 69.632 68.868 0.053 0.000 0.976 137 T HN 0.599 nan 8.240 nan 0.000 0.539 138 D N 1.445 121.929 120.400 0.140 0.000 2.172 138 D HA -0.167 4.477 4.640 0.007 0.000 0.196 138 D C 1.877 178.228 176.300 0.084 0.000 0.999 138 D CA 1.526 55.636 54.000 0.183 0.000 0.856 138 D CB -0.434 40.484 40.800 0.196 0.000 0.934 138 D HN 0.774 nan 8.370 nan 0.000 0.453 139 N N 0.663 119.382 118.700 0.031 0.000 2.120 139 N HA -0.149 4.595 4.740 0.007 0.000 0.188 139 N C 1.492 176.960 175.510 -0.070 0.000 1.024 139 N CA 1.175 54.197 53.050 -0.047 0.000 0.852 139 N CB 0.084 38.551 38.487 -0.032 0.000 1.003 139 N HN 0.206 nan 8.380 nan 0.000 0.424 140 E N -0.290 119.916 120.200 0.010 0.000 2.072 140 E HA -0.087 4.267 4.350 0.007 0.000 0.191 140 E C 1.906 178.511 176.600 0.008 0.000 0.985 140 E CA 0.760 57.187 56.400 0.045 0.000 0.801 140 E CB -0.072 29.736 29.700 0.180 0.000 0.750 140 E HN 0.388 nan 8.360 nan 0.000 0.452 141 L N 0.821 122.070 121.223 0.043 0.000 2.141 141 L HA -0.173 4.171 4.340 0.007 0.000 0.209 141 L C 2.552 179.376 176.870 -0.077 0.000 1.094 141 L CA 0.992 55.879 54.840 0.078 0.000 0.763 141 L CB -0.220 42.018 42.059 0.298 0.000 0.908 141 L HN 0.183 nan 8.230 nan 0.000 0.437 142 E N 0.562 120.461 120.200 -0.502 0.000 2.047 142 E HA -0.224 4.130 4.350 0.007 0.000 0.191 142 E C 2.135 178.472 176.600 -0.438 0.000 0.987 142 E CA 1.056 56.811 56.400 -1.075 0.000 0.799 142 E CB 0.168 29.092 29.700 -1.294 0.000 0.752 142 E HN 0.351 nan 8.360 nan 0.000 0.449 143 K N 0.318 120.574 120.400 -0.240 0.000 2.063 143 K HA -0.158 4.166 4.320 0.007 0.000 0.208 143 K C 2.226 178.828 176.600 0.003 0.000 1.048 143 K CA 1.526 57.754 56.287 -0.098 0.000 0.928 143 K CB -0.169 32.306 32.500 -0.041 0.000 0.713 143 K HN 0.275 nan 8.250 nan 0.000 0.442 144 I N 0.768 121.355 120.570 0.029 0.000 2.252 144 I HA -0.261 3.913 4.170 0.007 0.000 0.245 144 I C 2.814 179.047 176.117 0.193 0.000 1.102 144 I CA 1.647 63.026 61.300 0.131 0.000 1.385 144 I CB -0.589 37.382 38.000 -0.048 0.000 1.064 144 I HN 0.349 nan 8.210 nan 0.000 0.414 145 T N -0.607 114.075 114.554 0.212 0.000 2.985 145 T HA -0.071 4.283 4.350 0.007 0.000 0.266 145 T C 2.005 176.869 174.700 0.274 0.000 1.076 145 T CA 0.694 63.022 62.100 0.379 0.000 1.135 145 T CB -0.098 69.119 68.868 0.582 0.000 0.890 145 T HN 0.255 nan 8.240 nan 0.000 0.480 146 R N 0.097 120.673 120.500 0.127 0.000 2.073 146 R HA 0.107 4.451 4.340 0.007 0.000 0.229 146 R C 2.751 179.053 176.300 0.003 0.000 1.120 146 R CA 1.333 57.471 56.100 0.062 0.000 0.967 146 R CB -0.263 30.023 30.300 -0.023 0.000 0.862 146 R HN 0.269 nan 8.270 nan 0.000 0.436 147 R N 0.735 121.210 120.500 -0.040 0.000 2.066 147 R HA -0.118 4.226 4.340 0.007 0.000 0.232 147 R C 1.879 177.942 176.300 -0.395 0.000 1.131 147 R CA 1.353 57.329 56.100 -0.207 0.000 0.955 147 R CB -0.902 29.274 30.300 -0.206 0.000 0.851 147 R HN 0.104 nan 8.270 nan 0.000 0.432 148 F N 1.168 120.814 119.950 -0.506 0.000 2.091 148 F HA -0.235 4.296 4.527 0.006 0.000 0.299 148 F C 1.871 177.568 175.800 -0.173 0.000 1.103 148 F CA 2.366 60.128 58.000 -0.396 0.000 1.228 148 F CB -0.964 38.040 39.000 0.005 0.000 0.984 148 F HN 0.073 nan 8.300 nan 0.000 0.477 149 T N 1.080 115.584 114.554 -0.084 0.000 2.684 149 T HA -0.243 4.111 4.350 0.007 0.000 0.267 149 T C 2.139 176.772 174.700 -0.111 0.000 1.036 149 T CA 1.741 63.781 62.100 -0.100 0.000 1.148 149 T CB -0.259 68.643 68.868 0.057 0.000 0.863 149 T HN 0.167 nan 8.240 nan 0.000 0.436 150 M N 1.075 120.606 119.600 -0.115 0.000 2.080 150 M HA -0.084 4.400 4.480 0.007 0.000 0.260 150 M C 2.323 178.544 176.300 -0.132 0.000 1.068 150 M CA 1.568 56.803 55.300 -0.109 0.000 1.109 150 M CB -0.903 31.628 32.600 -0.115 0.000 1.342 150 M HN 0.231 nan 8.290 nan 0.000 0.405 151 E N 0.109 120.182 120.200 -0.213 0.000 2.106 151 E HA -0.065 4.289 4.350 0.007 0.000 0.192 151 E C 2.252 178.749 176.600 -0.171 0.000 0.984 151 E CA 0.797 57.086 56.400 -0.186 0.000 0.806 151 E CB -0.456 29.106 29.700 -0.230 0.000 0.750 151 E HN 0.514 nan 8.360 nan 0.000 0.458 152 L N 0.507 121.562 121.223 -0.280 0.000 2.042 152 L HA -0.176 4.168 4.340 0.007 0.000 0.210 152 L C 2.454 179.318 176.870 -0.010 0.000 1.076 152 L CA 1.306 56.024 54.840 -0.202 0.000 0.749 152 L CB -0.507 41.340 42.059 -0.353 0.000 0.893 152 L HN 0.088 nan 8.230 nan 0.000 0.432 153 A N -0.352 122.462 122.820 -0.010 0.000 1.968 153 A HA -0.153 4.171 4.320 0.007 0.000 0.217 153 A C 2.257 179.866 177.584 0.041 0.000 1.169 153 A CA 1.086 53.163 52.037 0.068 0.000 0.638 153 A CB -0.210 18.838 19.000 0.080 0.000 0.812 153 A HN 0.289 nan 8.150 nan 0.000 0.446 154 K N -0.311 120.094 120.400 0.008 0.000 2.148 154 K HA -0.055 4.269 4.320 0.007 0.000 0.204 154 K C 0.587 177.210 176.600 0.039 0.000 1.050 154 K CA 0.970 57.262 56.287 0.008 0.000 0.942 154 K CB 0.027 32.520 32.500 -0.011 0.000 0.724 154 K HN 0.178 nan 8.250 nan 0.000 0.446 155 K N -0.260 120.192 120.400 0.086 0.000 2.440 155 K HA 0.120 4.444 4.320 0.007 0.000 0.206 155 K C 0.368 177.074 176.600 0.177 0.000 1.025 155 K CA 0.237 56.617 56.287 0.155 0.000 1.135 155 K CB 0.981 33.611 32.500 0.216 0.000 0.856 155 K HN 0.294 nan 8.250 nan 0.000 0.502 156 G N 1.687 110.535 108.800 0.081 0.000 2.273 156 G HA2 -0.271 3.693 3.960 0.007 0.000 0.280 156 G HA3 -0.271 3.693 3.960 0.007 0.000 0.280 156 G C 0.122 174.910 174.900 -0.187 0.000 1.047 156 G CA -0.065 45.007 45.100 -0.046 0.000 0.869 156 G HN 0.338 nan 8.290 nan 0.000 0.502 157 F N -0.608 119.300 119.950 -0.069 0.000 2.639 157 F HA 0.566 5.096 4.527 0.006 0.000 0.302 157 F C 1.025 176.766 175.800 -0.098 0.000 1.097 157 F CA -0.168 57.782 58.000 -0.083 0.000 1.294 157 F CB 0.567 39.517 39.000 -0.082 0.000 1.027 157 F HN 0.326 nan 8.300 nan 0.000 0.550 158 I N -0.615 119.975 120.570 0.033 0.000 2.841 158 I HA 0.761 4.935 4.170 0.007 0.000 0.298 158 I C -0.702 175.369 176.117 -0.077 0.000 1.304 158 I CA -0.348 60.921 61.300 -0.052 0.000 1.019 158 I CB 2.098 40.060 38.000 -0.065 0.000 1.282 158 I HN 0.037 nan 8.210 nan 0.000 0.432 159 G N 5.041 113.705 108.800 -0.227 0.000 2.352 159 G HA2 0.157 4.121 3.960 0.007 0.000 0.303 159 G HA3 0.157 4.121 3.960 0.007 0.000 0.303 159 G C -3.077 171.741 174.900 -0.137 0.000 1.593 159 G CA -0.578 44.378 45.100 -0.239 0.000 0.963 159 G HN 0.363 nan 8.290 nan 0.000 0.685 160 P HA -0.011 nan 4.420 nan 0.000 0.217 160 P C 1.672 179.110 177.300 0.229 0.000 1.148 160 P CA 2.057 65.244 63.100 0.145 0.000 0.828 160 P CB 0.262 32.044 31.700 0.136 0.000 0.783 161 G N -2.057 106.815 108.800 0.121 0.000 3.159 161 G HA2 0.170 4.134 3.960 0.007 0.000 0.232 161 G HA3 0.170 4.134 3.960 0.007 0.000 0.232 161 G C 0.998 175.914 174.900 0.026 0.000 1.116 161 G CA 0.107 45.279 45.100 0.120 0.000 0.767 161 G HN 0.206 nan 8.290 nan 0.000 0.547 162 V N -1.175 118.716 119.914 -0.038 0.000 2.948 162 V HA 0.336 4.460 4.120 0.007 0.000 0.234 162 V C -0.146 175.857 176.094 -0.151 0.000 1.205 162 V CA 0.413 62.653 62.300 -0.102 0.000 1.234 162 V CB 0.876 32.620 31.823 -0.133 0.000 1.020 162 V HN 0.109 nan 8.190 nan 0.000 0.491 163 D N -0.135 120.165 120.400 -0.166 0.000 2.688 163 D HA 0.398 5.042 4.640 0.007 0.000 0.210 163 D C -1.598 174.573 176.300 -0.214 0.000 1.333 163 D CA -0.022 53.862 54.000 -0.193 0.000 0.920 163 D CB 2.128 42.848 40.800 -0.132 0.000 1.554 163 D HN -0.004 nan 8.370 nan 0.000 0.579 164 V N 5.676 125.408 119.914 -0.304 0.000 2.304 164 V HA 0.471 4.595 4.120 0.007 0.000 0.278 164 V C -2.022 173.930 176.094 -0.237 0.000 1.018 164 V CA -1.368 60.753 62.300 -0.299 0.000 0.814 164 V CB 1.355 32.897 31.823 -0.468 0.000 1.021 164 V HN 0.418 nan 8.190 nan 0.000 0.440 165 P HA 0.735 nan 4.420 nan 0.000 0.289 165 P C -0.517 176.740 177.300 -0.070 0.000 1.299 165 P CA -0.222 62.830 63.100 -0.080 0.000 0.766 165 P CB 0.928 32.617 31.700 -0.019 0.000 1.226 166 A N -1.549 121.245 122.820 -0.043 0.000 2.515 166 A HA 0.650 4.974 4.320 0.007 0.000 0.292 166 A C -2.988 174.570 177.584 -0.043 0.000 1.065 166 A CA -1.116 50.896 52.037 -0.042 0.000 0.641 166 A CB 0.382 19.355 19.000 -0.045 0.000 1.306 166 A HN 0.262 nan 8.150 nan 0.000 0.441 167 P HA 0.593 nan 4.420 nan 0.000 0.276 167 P C -0.699 176.571 177.300 -0.049 0.000 1.252 167 P CA 0.400 63.457 63.100 -0.072 0.000 0.802 167 P CB 1.348 33.000 31.700 -0.080 0.000 1.035 168 D N -0.820 119.544 120.400 -0.059 0.000 3.798 168 D HA 0.324 4.968 4.640 0.007 0.000 0.296 168 D C -0.513 175.773 176.300 -0.024 0.000 1.489 168 D CA -0.501 53.487 54.000 -0.021 0.000 0.988 168 D CB 0.426 41.230 40.800 0.006 0.000 1.360 168 D HN 0.138 nan 8.370 nan 0.000 0.641 169 M N 0.903 120.508 119.600 0.009 0.000 2.307 169 M HA 0.211 4.695 4.480 0.007 0.000 0.346 169 M C -0.220 176.087 176.300 0.012 0.000 1.552 169 M CA 0.560 55.874 55.300 0.024 0.000 1.116 169 M CB 0.737 33.372 32.600 0.058 0.000 1.889 169 M HN 0.423 nan 8.290 nan 0.000 0.460 170 S N 0.038 115.740 115.700 0.004 0.000 3.391 170 S HA -0.111 4.363 4.470 0.007 0.000 0.283 170 S C 0.083 174.640 174.600 -0.072 0.000 1.272 170 S CA 1.042 59.253 58.200 0.019 0.000 0.912 170 S CB -1.749 61.516 63.200 0.108 0.000 1.109 170 S HN 0.974 nan 8.310 nan 0.000 0.648 171 T N -1.751 112.712 114.554 -0.151 0.000 2.896 171 T HA 0.854 5.208 4.350 0.007 0.000 0.297 171 T C 0.031 174.637 174.700 -0.157 0.000 1.108 171 T CA -0.115 61.842 62.100 -0.239 0.000 1.004 171 T CB 2.310 70.932 68.868 -0.410 0.000 1.159 171 T HN 1.037 nan 8.240 nan 0.000 0.499 172 G N -0.150 108.549 108.800 -0.168 0.000 2.634 172 G HA2 0.449 4.413 3.960 0.007 0.000 0.309 172 G HA3 0.449 4.413 3.960 0.007 0.000 0.309 172 G C 0.147 174.947 174.900 -0.167 0.000 1.299 172 G CA -0.458 44.560 45.100 -0.135 0.000 0.798 172 G HN 0.695 nan 8.290 nan 0.000 0.490 173 E N -0.647 119.469 120.200 -0.141 0.000 2.217 173 E HA -0.339 4.015 4.350 0.007 0.000 0.219 173 E C 2.350 178.804 176.600 -0.244 0.000 1.070 173 E CA 2.064 58.373 56.400 -0.151 0.000 0.889 173 E CB 0.020 29.645 29.700 -0.124 0.000 0.768 173 E HN 0.431 nan 8.360 nan 0.000 0.465 174 R N 0.422 120.718 120.500 -0.340 0.000 2.062 174 R HA -0.156 4.188 4.340 0.007 0.000 0.231 174 R C 2.249 177.980 176.300 -0.949 0.000 1.136 174 R CA 1.782 57.503 56.100 -0.631 0.000 0.948 174 R CB -0.043 29.877 30.300 -0.634 0.000 0.845 174 R HN 0.145 nan 8.270 nan 0.000 0.430 175 E N 0.513 120.318 120.200 -0.658 0.000 2.150 175 E HA -0.197 4.157 4.350 0.007 0.000 0.193 175 E C 1.955 178.476 176.600 -0.131 0.000 0.985 175 E CA 0.862 57.052 56.400 -0.351 0.000 0.814 175 E CB -0.326 29.339 29.700 -0.059 0.000 0.752 175 E HN 0.349 nan 8.360 nan 0.000 0.466 176 M N 1.252 120.755 119.600 -0.161 0.000 2.159 176 M HA -0.054 4.430 4.480 0.007 0.000 0.263 176 M C 2.377 178.658 176.300 -0.032 0.000 1.063 176 M CA 1.135 56.396 55.300 -0.064 0.000 1.110 176 M CB -1.307 31.250 32.600 -0.071 0.000 1.374 176 M HN 0.105 nan 8.290 nan 0.000 0.411 177 S N -0.633 114.991 115.700 -0.126 0.000 2.368 177 S HA -0.134 4.340 4.470 0.007 0.000 0.224 177 S C 1.693 176.359 174.600 0.109 0.000 1.029 177 S CA 0.899 59.068 58.200 -0.052 0.000 0.988 177 S CB -0.149 62.959 63.200 -0.152 0.000 0.838 177 S HN 0.504 nan 8.310 nan 0.000 0.462 178 W N 1.421 122.762 121.300 0.067 0.000 2.358 178 W HA 0.062 4.726 4.660 0.006 0.000 0.303 178 W C 2.110 178.679 176.519 0.084 0.000 1.208 178 W CA -0.057 57.334 57.345 0.076 0.000 1.274 178 W CB -1.350 28.160 29.460 0.084 0.000 1.138 178 W HN 0.355 nan 8.180 nan 0.000 0.515 179 I N 0.487 121.235 120.570 0.298 0.000 2.113 179 I HA -0.299 3.875 4.170 0.007 0.000 0.238 179 I C 2.647 178.873 176.117 0.182 0.000 1.070 179 I CA 1.878 63.305 61.300 0.212 0.000 1.332 179 I CB -1.041 37.051 38.000 0.153 0.000 1.044 179 I HN -0.158 nan 8.210 nan 0.000 0.402 180 A N 0.149 123.059 122.820 0.151 0.000 1.948 180 A HA -0.341 3.983 4.320 0.007 0.000 0.220 180 A C 1.956 179.646 177.584 0.177 0.000 1.177 180 A CA 2.551 54.678 52.037 0.151 0.000 0.636 180 A CB -0.917 18.183 19.000 0.167 0.000 0.815 180 A HN 0.534 nan 8.150 nan 0.000 0.449 181 D N -1.312 119.207 120.400 0.199 0.000 2.097 181 D HA -0.160 4.484 4.640 0.007 0.000 0.197 181 D C 2.160 178.538 176.300 0.130 0.000 0.984 181 D CA 2.314 56.424 54.000 0.182 0.000 0.826 181 D CB -0.140 40.780 40.800 0.201 0.000 0.973 181 D HN 0.428 nan 8.370 nan 0.000 0.460 182 T N -1.990 112.646 114.554 0.136 0.000 2.867 182 T HA -0.231 4.123 4.350 0.007 0.000 0.268 182 T C 1.972 176.704 174.700 0.052 0.000 1.057 182 T CA 1.188 63.334 62.100 0.077 0.000 1.136 182 T CB -0.754 68.155 68.868 0.068 0.000 0.874 182 T HN 0.361 nan 8.240 nan 0.000 0.466 183 Y N 1.711 122.008 120.300 -0.005 0.000 2.114 183 Y HA 0.102 4.656 4.550 0.007 0.000 0.284 183 Y C 2.770 178.631 175.900 -0.066 0.000 1.143 183 Y CA 1.520 59.599 58.100 -0.034 0.000 1.135 183 Y CB -0.822 37.618 38.460 -0.033 0.000 0.980 183 Y HN 0.300 nan 8.280 nan 0.000 0.499 184 A N -1.105 121.747 122.820 0.054 0.000 2.024 184 A HA -0.169 4.155 4.320 0.007 0.000 0.220 184 A C 2.242 179.791 177.584 -0.058 0.000 1.164 184 A CA 2.015 53.990 52.037 -0.103 0.000 0.643 184 A CB -0.878 17.918 19.000 -0.341 0.000 0.806 184 A HN 0.477 nan 8.150 nan 0.000 0.451 185 S N -1.596 114.078 115.700 -0.042 0.000 2.528 185 S HA 0.068 4.542 4.470 0.007 0.000 0.219 185 S C 1.330 175.851 174.600 -0.133 0.000 0.985 185 S CA 1.017 59.183 58.200 -0.058 0.000 0.914 185 S CB 0.125 63.305 63.200 -0.033 0.000 0.776 185 S HN 0.674 nan 8.310 nan 0.000 0.526 186 T N 1.781 116.242 114.554 -0.156 0.000 2.638 186 T HA 0.278 4.632 4.350 0.007 0.000 0.169 186 T C 1.666 176.238 174.700 -0.213 0.000 0.790 186 T CA -0.315 61.678 62.100 -0.177 0.000 1.151 186 T CB -0.319 68.451 68.868 -0.164 0.000 2.581 186 T HN 0.016 nan 8.240 nan 0.000 0.391 187 I N 1.661 122.024 120.570 -0.344 0.000 2.194 187 I HA -0.066 4.108 4.170 0.007 0.000 0.246 187 I C 2.433 178.346 176.117 -0.339 0.000 1.093 187 I CA 1.853 62.937 61.300 -0.360 0.000 1.355 187 I CB -1.898 35.784 38.000 -0.530 0.000 1.046 187 I HN 0.519 nan 8.210 nan 0.000 0.413 188 G N -0.563 107.918 108.800 -0.533 0.000 3.181 188 G HA2 -0.121 3.843 3.960 0.007 0.000 0.219 188 G HA3 -0.121 3.843 3.960 0.007 0.000 0.219 188 G C 1.431 176.274 174.900 -0.094 0.000 1.182 188 G CA -0.114 44.844 45.100 -0.238 0.000 0.791 188 G HN 0.497 nan 8.290 nan 0.000 0.537 189 H N -0.357 118.570 119.070 -0.238 0.000 2.422 189 H HA -0.120 4.440 4.556 0.007 0.000 0.298 189 H C 1.072 176.126 175.328 -0.458 0.000 1.098 189 H CA 1.195 57.032 56.048 -0.351 0.000 1.315 189 H CB 0.229 29.713 29.762 -0.463 0.000 1.382 189 H HN 0.534 nan 8.280 nan 0.000 0.523 190 Y N 0.037 120.268 120.300 -0.115 0.000 2.462 190 Y HA 0.065 4.619 4.550 0.007 0.000 0.261 190 Y C 0.540 176.397 175.900 -0.071 0.000 1.146 190 Y CA -0.251 57.764 58.100 -0.143 0.000 1.283 190 Y CB 0.447 38.861 38.460 -0.076 0.000 1.090 190 Y HN 0.086 nan 8.280 nan 0.000 0.526 191 D N 1.378 121.813 120.400 0.057 0.000 2.338 191 D HA -0.012 4.632 4.640 0.007 0.000 0.255 191 D C 1.207 177.549 176.300 0.069 0.000 1.237 191 D CA 0.220 54.268 54.000 0.079 0.000 0.883 191 D CB 0.687 41.556 40.800 0.117 0.000 1.087 191 D HN 0.316 nan 8.370 nan 0.000 0.485 192 I N 3.700 124.309 120.570 0.066 0.000 2.502 192 I HA -0.255 3.919 4.170 0.007 0.000 0.258 192 I C 0.664 176.884 176.117 0.172 0.000 1.172 192 I CA 0.896 62.244 61.300 0.080 0.000 1.430 192 I CB 0.195 38.203 38.000 0.013 0.000 1.086 192 I HN 0.288 nan 8.210 nan 0.000 0.440 193 N N 0.486 119.263 118.700 0.128 0.000 2.234 193 N HA 0.211 4.955 4.740 0.007 0.000 0.227 193 N C 1.459 177.022 175.510 0.087 0.000 1.151 193 N CA 0.665 53.778 53.050 0.105 0.000 0.865 193 N CB 0.644 39.158 38.487 0.045 0.000 1.066 193 N HN 0.272 nan 8.380 nan 0.000 0.515 194 A N 0.503 123.381 122.820 0.096 0.000 1.971 194 A HA -0.237 4.087 4.320 0.007 0.000 0.222 194 A C 1.494 179.043 177.584 -0.058 0.000 1.182 194 A CA 1.624 53.702 52.037 0.069 0.000 0.649 194 A CB -0.756 18.216 19.000 -0.045 0.000 0.818 194 A HN 0.406 nan 8.150 nan 0.000 0.458 195 H N -1.343 117.770 119.070 0.072 0.000 2.547 195 H HA 0.401 4.961 4.556 0.007 0.000 0.266 195 H C 1.766 177.098 175.328 0.007 0.000 0.988 195 H CA 0.544 56.614 56.048 0.037 0.000 1.147 195 H CB 0.099 29.870 29.762 0.015 0.000 1.365 195 H HN 0.521 nan 8.280 nan 0.000 0.589 196 A N 0.463 123.326 122.820 0.071 0.000 2.327 196 A HA 0.026 4.350 4.320 0.007 0.000 0.228 196 A C 1.949 179.617 177.584 0.139 0.000 1.275 196 A CA 0.337 52.436 52.037 0.104 0.000 0.875 196 A CB -1.097 17.876 19.000 -0.046 0.000 0.925 196 A HN 0.721 nan 8.150 nan 0.000 0.493 197 C N -2.522 116.750 119.300 -0.048 0.000 2.481 197 C HA 0.467 4.931 4.460 0.007 0.000 0.275 197 C C 0.835 175.723 174.990 -0.171 0.000 1.419 197 C CA 0.202 59.070 59.018 -0.250 0.000 1.773 197 C CB -1.550 25.743 27.740 -0.745 0.000 1.862 197 C HN 0.377 nan 8.230 nan 0.000 0.530 198 V N 0.750 120.629 119.914 -0.057 0.000 3.147 198 V HA 0.736 4.860 4.120 0.007 0.000 0.306 198 V C -0.428 175.678 176.094 0.019 0.000 1.209 198 V CA 0.616 62.893 62.300 -0.039 0.000 1.023 198 V CB 2.550 34.359 31.823 -0.024 0.000 1.059 198 V HN 0.612 nan 8.190 nan 0.000 0.435 199 T N 0.220 114.777 114.554 0.005 0.000 2.888 199 T HA 0.759 5.113 4.350 0.007 0.000 0.288 199 T C 0.628 175.332 174.700 0.007 0.000 1.063 199 T CA -0.122 61.999 62.100 0.035 0.000 1.010 199 T CB 1.470 70.372 68.868 0.056 0.000 1.214 199 T HN 2.476 nan 8.240 nan 0.000 0.533 200 G N 0.673 109.481 108.800 0.012 0.000 2.142 200 G HA2 -0.191 3.773 3.960 0.007 0.000 0.225 200 G HA3 -0.191 3.773 3.960 0.007 0.000 0.225 200 G C -0.127 174.757 174.900 -0.027 0.000 1.015 200 G CA 0.081 45.173 45.100 -0.015 0.000 0.716 200 G HN 0.874 nan 8.290 nan 0.000 0.508 201 K N 0.368 120.764 120.400 -0.007 0.000 2.138 201 K HA 0.418 4.741 4.320 0.007 0.000 0.251 201 K C -2.146 174.437 176.600 -0.029 0.000 1.015 201 K CA -1.644 54.635 56.287 -0.015 0.000 0.917 201 K CB 0.583 33.093 32.500 0.017 0.000 1.021 201 K HN 0.050 nan 8.250 nan 0.000 0.485 202 P HA -0.013 nan 4.420 nan 0.000 0.270 202 P C 0.709 177.994 177.300 -0.026 0.000 1.223 202 P CA -0.202 62.873 63.100 -0.042 0.000 0.785 202 P CB 0.400 32.072 31.700 -0.047 0.000 0.923 203 I N 1.031 121.586 120.570 -0.024 0.000 2.208 203 I HA -0.226 3.948 4.170 0.007 0.000 0.245 203 I C 2.184 178.293 176.117 -0.014 0.000 1.097 203 I CA 2.284 63.577 61.300 -0.012 0.000 1.363 203 I CB -1.956 36.039 38.000 -0.008 0.000 1.051 203 I HN 0.407 nan 8.210 nan 0.000 0.413 204 S N 1.173 116.863 115.700 -0.016 0.000 2.402 204 S HA -0.206 4.268 4.470 0.007 0.000 0.233 204 S C 1.502 176.084 174.600 -0.030 0.000 1.030 204 S CA 0.989 59.178 58.200 -0.017 0.000 1.003 204 S CB -0.393 62.801 63.200 -0.011 0.000 0.813 204 S HN 0.525 nan 8.310 nan 0.000 0.477 205 Q N 0.653 120.436 119.800 -0.028 0.000 2.222 205 Q HA 0.367 4.711 4.340 0.007 0.000 0.206 205 Q C 1.203 177.175 176.000 -0.046 0.000 0.877 205 Q CA 0.538 56.319 55.803 -0.037 0.000 0.958 205 Q CB 0.229 28.971 28.738 0.006 0.000 1.075 205 Q HN 0.812 nan 8.270 nan 0.000 0.483 206 G N 0.011 108.784 108.800 -0.045 0.000 2.163 206 G HA2 -0.205 3.759 3.960 0.007 0.000 0.213 206 G HA3 -0.205 3.759 3.960 0.007 0.000 0.213 206 G C 0.537 175.437 174.900 -0.000 0.000 0.991 206 G CA -0.324 44.754 45.100 -0.037 0.000 0.653 206 G HN 0.589 nan 8.290 nan 0.000 0.518 207 G N -0.685 108.117 108.800 0.004 0.000 2.716 207 G HA2 0.474 4.438 3.960 0.007 0.000 0.251 207 G HA3 0.474 4.438 3.960 0.007 0.000 0.251 207 G C 0.061 174.979 174.900 0.031 0.000 1.224 207 G CA 0.286 45.396 45.100 0.016 0.000 0.891 207 G HN 1.016 nan 8.290 nan 0.000 0.561 208 I N -1.451 119.148 120.570 0.048 0.000 2.646 208 I HA 0.318 4.492 4.170 0.007 0.000 0.299 208 I C 0.082 176.253 176.117 0.090 0.000 1.036 208 I CA -1.131 60.218 61.300 0.081 0.000 1.074 208 I CB 1.954 40.023 38.000 0.116 0.000 1.258 208 I HN 0.708 nan 8.210 nan 0.000 0.430 209 H N 5.755 124.836 119.070 0.019 0.000 3.192 209 H HA 0.169 4.729 4.556 0.007 0.000 0.295 209 H C 1.022 176.373 175.328 0.038 0.000 0.943 209 H CA 1.858 57.914 56.048 0.013 0.000 1.416 209 H CB 0.276 30.024 29.762 -0.022 0.000 1.434 209 H HN 0.829 nan 8.280 nan 0.000 0.565 210 G N 3.883 112.625 108.800 -0.096 0.000 2.175 210 G HA2 -0.363 3.601 3.960 0.007 0.000 0.244 210 G HA3 -0.363 3.601 3.960 0.007 0.000 0.244 210 G C 1.440 176.357 174.900 0.028 0.000 0.982 210 G CA 0.541 45.677 45.100 0.060 0.000 0.641 210 G HN 0.663 nan 8.290 nan 0.000 0.527 211 R N 1.114 121.618 120.500 0.008 0.000 2.081 211 R HA 0.151 4.495 4.340 0.007 0.000 0.235 211 R C 2.370 178.638 176.300 -0.053 0.000 1.131 211 R CA 2.169 58.270 56.100 0.001 0.000 0.960 211 R CB -0.720 29.587 30.300 0.012 0.000 0.856 211 R HN 0.721 nan 8.270 nan 0.000 0.436 212 I N 0.300 120.813 120.570 -0.095 0.000 2.614 212 I HA -0.175 3.999 4.170 0.007 0.000 0.258 212 I C 0.800 176.743 176.117 -0.290 0.000 1.189 212 I CA 1.691 62.908 61.300 -0.139 0.000 1.462 212 I CB -0.006 37.924 38.000 -0.116 0.000 1.092 212 I HN 0.390 nan 8.210 nan 0.000 0.442 213 S N -0.401 115.081 115.700 -0.362 0.000 2.559 213 S HA 0.340 4.814 4.470 0.007 0.000 0.226 213 S C 1.938 176.489 174.600 -0.082 0.000 1.000 213 S CA 0.130 58.011 58.200 -0.532 0.000 0.948 213 S CB 0.320 63.124 63.200 -0.659 0.000 0.870 213 S HN 0.358 nan 8.310 nan 0.000 0.497 214 A N 2.378 125.173 122.820 -0.042 0.000 1.927 214 A HA -0.159 4.165 4.320 0.007 0.000 0.220 214 A C 2.392 179.978 177.584 0.003 0.000 1.185 214 A CA 2.441 54.484 52.037 0.010 0.000 0.639 214 A CB -1.696 17.310 19.000 0.009 0.000 0.820 214 A HN 0.635 nan 8.150 nan 0.000 0.451 215 T N -1.660 112.893 114.554 -0.001 0.000 2.896 215 T HA 0.099 4.453 4.350 0.007 0.000 0.263 215 T C 1.880 176.603 174.700 0.039 0.000 1.050 215 T CA 1.799 63.902 62.100 0.004 0.000 1.140 215 T CB -0.610 68.256 68.868 -0.003 0.000 0.877 215 T HN 0.445 nan 8.240 nan 0.000 0.457 216 G N 1.160 110.022 108.800 0.104 0.000 2.446 216 G HA2 -0.234 3.730 3.960 0.007 0.000 0.217 216 G HA3 -0.234 3.730 3.960 0.007 0.000 0.217 216 G C 1.769 176.766 174.900 0.162 0.000 1.168 216 G CA 0.890 46.116 45.100 0.210 0.000 0.771 216 G HN 0.566 nan 8.290 nan 0.000 0.551 217 R N 0.312 120.809 120.500 -0.006 0.000 2.117 217 R HA -0.058 4.286 4.340 0.007 0.000 0.243 217 R C 2.650 178.909 176.300 -0.067 0.000 1.143 217 R CA 1.738 57.570 56.100 -0.446 0.000 0.968 217 R CB -0.593 29.452 30.300 -0.425 0.000 0.863 217 R HN 0.347 nan 8.270 nan 0.000 0.444 218 G N -0.250 108.560 108.800 0.016 0.000 2.404 218 G HA2 -0.171 3.793 3.960 0.007 0.000 0.214 218 G HA3 -0.171 3.793 3.960 0.007 0.000 0.214 218 G C 1.401 176.301 174.900 0.001 0.000 1.189 218 G CA 0.624 45.743 45.100 0.031 0.000 0.789 218 G HN 0.198 nan 8.290 nan 0.000 0.533 219 V N 0.828 120.738 119.914 -0.006 0.000 2.313 219 V HA -0.280 3.844 4.120 0.007 0.000 0.253 219 V C 2.350 178.454 176.094 0.016 0.000 1.070 219 V CA 2.304 64.600 62.300 -0.006 0.000 1.057 219 V CB -0.679 31.152 31.823 0.013 0.000 0.653 219 V HN 0.404 nan 8.190 nan 0.000 0.450 220 F N 1.010 120.884 119.950 -0.125 0.000 2.046 220 F HA -0.235 4.296 4.527 0.007 0.000 0.297 220 F C 2.371 178.083 175.800 -0.146 0.000 1.123 220 F CA 2.424 60.303 58.000 -0.202 0.000 1.199 220 F CB -0.759 38.017 39.000 -0.375 0.000 0.972 220 F HN 0.254 nan 8.300 nan 0.000 0.474 221 H N -0.558 118.391 119.070 -0.201 0.000 2.422 221 H HA -0.053 4.507 4.556 0.007 0.000 0.298 221 H C 2.456 177.683 175.328 -0.167 0.000 1.098 221 H CA 1.256 57.142 56.048 -0.270 0.000 1.315 221 H CB -0.798 28.911 29.762 -0.089 0.000 1.382 221 H HN 0.475 nan 8.280 nan 0.000 0.523 222 G N 0.434 109.248 108.800 0.024 0.000 2.414 222 G HA2 -0.209 3.755 3.960 0.007 0.000 0.215 222 G HA3 -0.209 3.755 3.960 0.007 0.000 0.215 222 G C 1.670 176.695 174.900 0.208 0.000 1.188 222 G CA 0.937 46.128 45.100 0.152 0.000 0.783 222 G HN 0.308 nan 8.290 nan 0.000 0.537 223 I N 0.585 121.198 120.570 0.071 0.000 2.127 223 I HA -0.212 3.962 4.170 0.007 0.000 0.241 223 I C 2.691 178.813 176.117 0.007 0.000 1.075 223 I CA 1.714 63.062 61.300 0.081 0.000 1.334 223 I CB -0.291 37.777 38.000 0.114 0.000 1.040 223 I HN 0.333 nan 8.210 nan 0.000 0.405 224 E N 1.231 121.354 120.200 -0.128 0.000 2.086 224 E HA -0.300 4.054 4.350 0.007 0.000 0.200 224 E C 1.920 178.385 176.600 -0.225 0.000 1.012 224 E CA 1.702 57.924 56.400 -0.297 0.000 0.812 224 E CB -0.099 29.285 29.700 -0.526 0.000 0.743 224 E HN 0.477 nan 8.360 nan 0.000 0.453 225 N N -0.877 117.738 118.700 -0.142 0.000 2.272 225 N HA -0.144 4.600 4.740 0.007 0.000 0.185 225 N C 1.530 176.835 175.510 -0.341 0.000 1.014 225 N CA 1.172 54.088 53.050 -0.224 0.000 0.870 225 N CB -0.097 38.249 38.487 -0.236 0.000 0.975 225 N HN 0.223 nan 8.380 nan 0.000 0.433 226 F N 0.196 120.051 119.950 -0.158 0.000 2.383 226 F HA 0.182 4.713 4.527 0.006 0.000 0.287 226 F C 2.020 177.725 175.800 -0.157 0.000 1.069 226 F CA -0.335 57.554 58.000 -0.185 0.000 1.402 226 F CB -0.161 38.690 39.000 -0.249 0.000 1.116 226 F HN -0.166 nan 8.300 nan 0.000 0.549 227 I N 0.432 120.982 120.570 -0.034 0.000 2.953 227 I HA -0.267 3.907 4.170 0.007 0.000 0.271 227 I C 1.114 177.113 176.117 -0.196 0.000 1.286 227 I CA 1.633 62.834 61.300 -0.164 0.000 1.449 227 I CB -0.553 37.181 38.000 -0.443 0.000 1.086 227 I HN 0.160 nan 8.210 nan 0.000 0.483 228 N N -0.219 118.380 118.700 -0.168 0.000 2.291 228 N HA 0.066 4.810 4.740 0.007 0.000 0.244 228 N C -0.307 175.152 175.510 -0.086 0.000 1.216 228 N CA -0.010 52.944 53.050 -0.160 0.000 0.879 228 N CB 0.443 38.807 38.487 -0.206 0.000 1.167 228 N HN 0.090 nan 8.380 nan 0.000 0.515 229 E N 0.333 120.516 120.200 -0.028 0.000 2.186 229 E HA 0.419 4.773 4.350 0.007 0.000 0.255 229 E C 0.418 177.051 176.600 0.056 0.000 0.881 229 E CA -0.449 55.961 56.400 0.016 0.000 0.752 229 E CB 1.137 30.877 29.700 0.066 0.000 1.176 229 E HN 0.188 nan 8.360 nan 0.000 0.421 230 A N 3.376 126.201 122.820 0.009 0.000 1.903 230 A HA -0.279 4.045 4.320 0.007 0.000 0.219 230 A C 2.096 179.677 177.584 -0.004 0.000 1.191 230 A CA 2.530 54.568 52.037 0.001 0.000 0.638 230 A CB -1.121 17.870 19.000 -0.015 0.000 0.823 230 A HN 0.771 nan 8.150 nan 0.000 0.451 231 S N -1.276 114.396 115.700 -0.047 0.000 2.374 231 S HA -0.278 4.196 4.470 0.007 0.000 0.227 231 S C 1.879 176.386 174.600 -0.156 0.000 1.037 231 S CA 1.856 59.973 58.200 -0.138 0.000 1.024 231 S CB -0.889 62.166 63.200 -0.242 0.000 0.861 231 S HN 0.576 nan 8.310 nan 0.000 0.456 232 Y N 1.199 121.510 120.300 0.018 0.000 2.220 232 Y HA 0.180 4.734 4.550 0.006 0.000 0.291 232 Y C 2.760 178.673 175.900 0.022 0.000 1.129 232 Y CA 1.010 59.135 58.100 0.040 0.000 1.161 232 Y CB -0.399 38.127 38.460 0.110 0.000 0.997 232 Y HN 0.206 nan 8.280 nan 0.000 0.522 233 M N -0.924 118.766 119.600 0.149 0.000 2.460 233 M HA -0.143 4.341 4.480 0.007 0.000 0.263 233 M C 2.060 178.388 176.300 0.047 0.000 1.071 233 M CA 0.887 56.236 55.300 0.080 0.000 1.096 233 M CB -1.245 31.382 32.600 0.046 0.000 1.408 233 M HN 0.123 nan 8.290 nan 0.000 0.463 234 S N 1.305 117.021 115.700 0.027 0.000 2.349 234 S HA -0.073 4.401 4.470 0.007 0.000 0.216 234 S C 1.912 176.522 174.600 0.017 0.000 1.033 234 S CA 1.109 59.314 58.200 0.008 0.000 1.021 234 S CB -0.172 63.017 63.200 -0.018 0.000 0.968 234 S HN 0.349 nan 8.310 nan 0.000 0.426 235 I N 1.559 122.138 120.570 0.015 0.000 2.367 235 I HA -0.185 3.989 4.170 0.007 0.000 0.256 235 I C 1.830 177.972 176.117 0.042 0.000 1.132 235 I CA 1.482 62.797 61.300 0.026 0.000 1.397 235 I CB -1.441 36.581 38.000 0.037 0.000 1.074 235 I HN 0.287 nan 8.210 nan 0.000 0.435 236 L N 0.030 121.284 121.223 0.052 0.000 2.554 236 L HA 0.229 4.573 4.340 0.007 0.000 0.225 236 L C 1.205 178.099 176.870 0.041 0.000 1.104 236 L CA 0.389 55.259 54.840 0.050 0.000 0.866 236 L CB -0.271 41.822 42.059 0.056 0.000 1.047 236 L HN 0.432 nan 8.230 nan 0.000 0.468 237 G N 1.651 110.471 108.800 0.034 0.000 2.367 237 G HA2 -0.278 3.686 3.960 0.007 0.000 0.295 237 G HA3 -0.278 3.686 3.960 0.007 0.000 0.295 237 G C -0.271 174.648 174.900 0.032 0.000 1.019 237 G CA 0.370 45.487 45.100 0.029 0.000 1.224 237 G HN 0.270 nan 8.290 nan 0.000 0.510 238 M N -0.638 118.981 119.600 0.032 0.000 2.664 238 M HA 0.542 5.026 4.480 0.007 0.000 0.279 238 M C 0.118 176.432 176.300 0.023 0.000 1.275 238 M CA -0.806 54.514 55.300 0.032 0.000 0.829 238 M CB 2.304 34.926 32.600 0.037 0.000 1.727 238 M HN 0.272 nan 8.290 nan 0.000 0.459 239 T N 1.237 115.803 114.554 0.022 0.000 2.837 239 T HA 0.512 4.866 4.350 0.007 0.000 0.285 239 T C -2.609 172.088 174.700 -0.005 0.000 0.984 239 T CA -1.659 60.449 62.100 0.012 0.000 1.049 239 T CB 0.862 69.742 68.868 0.019 0.000 0.947 239 T HN 0.202 nan 8.240 nan 0.000 0.472 240 P HA 0.402 nan 4.420 nan 0.000 0.264 240 P C 0.322 177.578 177.300 -0.072 0.000 1.183 240 P CA 0.986 64.055 63.100 -0.051 0.000 0.763 240 P CB 0.149 31.827 31.700 -0.036 0.000 0.807 241 G N 1.483 110.183 108.800 -0.168 0.000 2.612 241 G HA2 -0.183 3.781 3.960 0.007 0.000 0.686 241 G HA3 -0.183 3.781 3.960 0.007 0.000 0.686 241 G C -0.136 174.649 174.900 -0.192 0.000 1.274 241 G CA -0.846 44.139 45.100 -0.191 0.000 0.849 241 G HN 0.244 nan 8.290 nan 0.000 0.595 242 F N 1.772 121.785 119.950 0.104 0.000 2.664 242 F HA 0.234 4.765 4.527 0.007 0.000 0.296 242 F C 2.781 178.655 175.800 0.124 0.000 1.125 242 F CA 1.338 59.419 58.000 0.136 0.000 1.444 242 F CB -0.325 38.803 39.000 0.213 0.000 1.114 242 F HN 0.776 nan 8.300 nan 0.000 0.576 243 G N 0.811 109.761 108.800 0.251 0.000 2.663 243 G HA2 -0.353 3.611 3.960 0.007 0.000 0.222 243 G HA3 -0.353 3.611 3.960 0.007 0.000 0.222 243 G C 1.297 176.278 174.900 0.135 0.000 1.146 243 G CA 1.796 46.997 45.100 0.168 0.000 0.764 243 G HN 0.476 nan 8.290 nan 0.000 0.608 244 D N -0.899 119.577 120.400 0.126 0.000 2.433 244 D HA 0.165 4.809 4.640 0.007 0.000 0.211 244 D C 0.485 176.854 176.300 0.116 0.000 1.114 244 D CA -0.155 53.903 54.000 0.097 0.000 0.837 244 D CB 0.267 41.110 40.800 0.071 0.000 0.984 244 D HN 0.035 nan 8.370 nan 0.000 0.505 245 K N 0.392 120.897 120.400 0.176 0.000 2.154 245 K HA 0.456 4.780 4.320 0.007 0.000 0.264 245 K C -0.236 176.486 176.600 0.204 0.000 1.008 245 K CA -0.096 56.316 56.287 0.208 0.000 0.937 245 K CB 1.487 34.168 32.500 0.301 0.000 1.002 245 K HN -0.121 nan 8.250 nan 0.000 0.469 246 T N 2.118 116.787 114.554 0.191 0.000 2.886 246 T HA 0.713 5.067 4.350 0.007 0.000 0.292 246 T C -1.623 173.203 174.700 0.211 0.000 1.012 246 T CA -0.699 61.475 62.100 0.123 0.000 0.982 246 T CB 0.155 69.058 68.868 0.059 0.000 1.018 246 T HN 0.390 nan 8.240 nan 0.000 0.451 247 F N 3.073 123.066 119.950 0.072 0.000 2.692 247 F HA 0.902 5.433 4.527 0.007 0.000 0.320 247 F C -1.402 174.427 175.800 0.048 0.000 1.123 247 F CA -1.183 56.857 58.000 0.068 0.000 0.961 247 F CB 0.835 39.884 39.000 0.083 0.000 1.383 247 F HN 0.478 nan 8.300 nan 0.000 0.483 248 V N 1.257 121.409 119.914 0.396 0.000 3.160 248 V HA 0.924 5.048 4.120 0.007 0.000 0.310 248 V C -2.024 174.292 176.094 0.369 0.000 1.181 248 V CA -0.523 61.922 62.300 0.242 0.000 1.047 248 V CB 2.053 33.933 31.823 0.096 0.000 1.068 248 V HN 1.483 nan 8.190 nan 0.000 0.441 249 V N 3.853 123.908 119.914 0.235 0.000 2.668 249 V HA 0.527 4.651 4.120 0.007 0.000 0.304 249 V C -0.754 175.415 176.094 0.124 0.000 1.071 249 V CA -0.315 62.101 62.300 0.194 0.000 0.894 249 V CB 1.727 33.700 31.823 0.249 0.000 1.008 249 V HN 1.162 nan 8.190 nan 0.000 0.425 250 Q N 4.958 124.818 119.800 0.100 0.000 2.337 250 Q HA 0.598 4.942 4.340 0.007 0.000 0.255 250 Q C 0.047 176.107 176.000 0.101 0.000 0.997 250 Q CA 0.613 56.467 55.803 0.085 0.000 0.925 250 Q CB 0.822 29.601 28.738 0.069 0.000 1.212 250 Q HN 1.879 nan 8.270 nan 0.000 0.436 251 G N 3.609 112.480 108.800 0.120 0.000 3.209 251 G HA2 -0.221 3.743 3.960 0.007 0.000 0.686 251 G HA3 -0.221 3.743 3.960 0.007 0.000 0.686 251 G C -1.089 173.944 174.900 0.222 0.000 1.065 251 G CA -0.613 44.571 45.100 0.141 0.000 0.812 251 G HN 0.615 nan 8.290 nan 0.000 0.573 252 F N 3.749 123.710 119.950 0.018 0.000 2.923 252 F HA 0.538 5.069 4.527 0.007 0.000 0.314 252 F C 1.253 177.052 175.800 -0.002 0.000 1.196 252 F CA -0.005 57.994 58.000 -0.001 0.000 1.320 252 F CB 0.041 39.030 39.000 -0.019 0.000 0.953 252 F HN 0.764 nan 8.300 nan 0.000 0.505 253 G N 0.689 109.471 108.800 -0.029 0.000 2.546 253 G HA2 -0.047 3.917 3.960 0.007 0.000 0.239 253 G HA3 -0.047 3.917 3.960 0.007 0.000 0.239 253 G C 0.849 175.667 174.900 -0.137 0.000 1.476 253 G CA -0.208 44.844 45.100 -0.080 0.000 1.064 253 G HN 0.356 nan 8.290 nan 0.000 0.561 254 N N -1.139 117.532 118.700 -0.047 0.000 2.289 254 N HA -0.106 4.638 4.740 0.007 0.000 0.184 254 N C 2.066 177.636 175.510 0.100 0.000 1.016 254 N CA 1.080 54.149 53.050 0.032 0.000 0.872 254 N CB 0.110 38.617 38.487 0.033 0.000 0.973 254 N HN 0.215 nan 8.380 nan 0.000 0.433 255 V N -0.688 119.254 119.914 0.047 0.000 2.685 255 V HA 0.260 4.384 4.120 0.007 0.000 0.244 255 V C 1.903 178.032 176.094 0.059 0.000 1.054 255 V CA 1.415 63.757 62.300 0.069 0.000 1.076 255 V CB -0.549 31.304 31.823 0.050 0.000 0.725 255 V HN 0.212 nan 8.190 nan 0.000 0.467 256 G N 0.845 109.667 108.800 0.035 0.000 2.453 256 G HA2 -0.253 3.711 3.960 0.007 0.000 0.215 256 G HA3 -0.253 3.711 3.960 0.007 0.000 0.215 256 G C 1.474 176.398 174.900 0.041 0.000 1.201 256 G CA 1.392 46.541 45.100 0.080 0.000 0.784 256 G HN 0.527 nan 8.290 nan 0.000 0.545 257 L N 0.442 121.519 121.223 -0.244 0.000 1.971 257 L HA -0.139 4.205 4.340 0.007 0.000 0.215 257 L C 2.607 179.307 176.870 -0.284 0.000 1.072 257 L CA 2.518 57.045 54.840 -0.522 0.000 0.758 257 L CB -1.205 40.256 42.059 -0.996 0.000 0.889 257 L HN 0.403 nan 8.230 nan 0.000 0.433 258 H N -1.421 117.576 119.070 -0.122 0.000 2.462 258 H HA -0.006 4.554 4.556 0.007 0.000 0.292 258 H C 2.313 177.659 175.328 0.030 0.000 1.049 258 H CA 1.108 57.099 56.048 -0.094 0.000 1.334 258 H CB 0.006 29.765 29.762 -0.003 0.000 1.404 258 H HN 0.364 nan 8.280 nan 0.000 0.544 259 S N 0.273 116.071 115.700 0.164 0.000 2.348 259 S HA -0.233 4.241 4.470 0.007 0.000 0.221 259 S C 2.154 176.793 174.600 0.065 0.000 1.033 259 S CA 1.346 59.624 58.200 0.130 0.000 1.010 259 S CB -0.263 62.965 63.200 0.047 0.000 0.891 259 S HN 0.386 nan 8.310 nan 0.000 0.442 260 M N 1.448 121.107 119.600 0.100 0.000 2.110 260 M HA -0.254 4.230 4.480 0.007 0.000 0.257 260 M C 2.185 178.581 176.300 0.160 0.000 1.071 260 M CA 1.705 57.150 55.300 0.241 0.000 1.096 260 M CB -0.243 32.547 32.600 0.316 0.000 1.300 260 M HN 0.182 nan 8.290 nan 0.000 0.411 261 R N -1.056 119.426 120.500 -0.032 0.000 2.096 261 R HA -0.214 4.130 4.340 0.007 0.000 0.240 261 R C 1.957 178.174 176.300 -0.139 0.000 1.139 261 R CA 2.297 58.297 56.100 -0.166 0.000 0.952 261 R CB -0.822 29.241 30.300 -0.394 0.000 0.854 261 R HN 0.537 nan 8.270 nan 0.000 0.436 262 Y N 0.551 120.830 120.300 -0.035 0.000 2.286 262 Y HA -0.069 4.486 4.550 0.007 0.000 0.293 262 Y C 2.308 178.063 175.900 -0.242 0.000 1.124 262 Y CA 0.512 58.479 58.100 -0.222 0.000 1.178 262 Y CB -0.060 38.157 38.460 -0.404 0.000 1.010 262 Y HN -0.034 nan 8.280 nan 0.000 0.536 263 L N -0.830 120.422 121.223 0.049 0.000 2.005 263 L HA -0.271 4.073 4.340 0.007 0.000 0.207 263 L C 2.646 179.612 176.870 0.161 0.000 1.072 263 L CA 1.584 56.421 54.840 -0.005 0.000 0.744 263 L CB -0.798 41.147 42.059 -0.188 0.000 0.895 263 L HN 0.386 nan 8.230 nan 0.000 0.433 264 H N 0.911 120.091 119.070 0.184 0.000 2.390 264 H HA -0.243 4.317 4.556 0.007 0.000 0.298 264 H C 2.340 177.694 175.328 0.045 0.000 1.106 264 H CA 2.043 58.171 56.048 0.134 0.000 1.297 264 H CB 0.070 29.889 29.762 0.094 0.000 1.375 264 H HN 0.227 nan 8.280 nan 0.000 0.509 265 R N -0.563 120.018 120.500 0.135 0.000 2.152 265 R HA -0.112 4.232 4.340 0.007 0.000 0.232 265 R C 0.926 177.106 176.300 -0.200 0.000 1.117 265 R CA 1.228 57.312 56.100 -0.025 0.000 0.981 265 R CB -0.174 30.107 30.300 -0.032 0.000 0.870 265 R HN 0.178 nan 8.270 nan 0.000 0.451 266 F N -0.558 119.328 119.950 -0.105 0.000 2.647 266 F HA 0.340 4.871 4.527 0.007 0.000 0.300 266 F C 1.205 177.031 175.800 0.043 0.000 1.106 266 F CA 0.543 58.534 58.000 -0.015 0.000 1.313 266 F CB 1.413 40.448 39.000 0.058 0.000 1.007 266 F HN 0.278 nan 8.300 nan 0.000 0.536 267 G N 0.049 108.884 108.800 0.060 0.000 2.176 267 G HA2 -0.110 3.854 3.960 0.007 0.000 0.232 267 G HA3 -0.110 3.854 3.960 0.007 0.000 0.232 267 G C 0.445 175.406 174.900 0.101 0.000 0.986 267 G CA -0.183 44.946 45.100 0.047 0.000 0.643 267 G HN 0.610 nan 8.290 nan 0.000 0.522 268 A N -0.252 122.659 122.820 0.151 0.000 2.280 268 A HA 0.768 5.092 4.320 0.007 0.000 0.268 268 A C 0.490 178.145 177.584 0.120 0.000 1.111 268 A CA 0.717 52.903 52.037 0.249 0.000 0.814 268 A CB 0.672 19.934 19.000 0.438 0.000 1.093 268 A HN 0.861 nan 8.150 nan 0.000 0.498 269 K N 0.197 120.609 120.400 0.020 0.000 2.640 269 K HA 0.377 4.701 4.320 0.007 0.000 0.245 269 K C -1.370 174.910 176.600 -0.533 0.000 0.962 269 K CA -0.437 55.745 56.287 -0.174 0.000 0.896 269 K CB 1.197 33.635 32.500 -0.102 0.000 1.147 269 K HN 0.749 nan 8.250 nan 0.000 0.445 270 C N 7.705 126.572 119.300 -0.723 0.000 2.540 270 C HA 0.278 4.742 4.460 0.007 0.000 0.377 270 C C 1.676 176.385 174.990 -0.469 0.000 1.274 270 C CA -0.661 57.756 59.018 -1.002 0.000 1.718 270 C CB -1.486 25.807 27.740 -0.746 0.000 2.391 270 C HN 0.944 nan 8.230 nan 0.000 0.565 271 I N 4.315 124.655 120.570 -0.385 0.000 3.783 271 I HA 0.277 4.451 4.170 0.007 0.000 0.310 271 I C 0.361 176.353 176.117 -0.208 0.000 1.274 271 I CA 0.392 61.521 61.300 -0.284 0.000 1.294 271 I CB -0.348 37.525 38.000 -0.211 0.000 1.051 271 I HN 0.707 nan 8.210 nan 0.000 0.435 272 T N -1.035 113.431 114.554 -0.146 0.000 2.977 272 T HA 0.595 4.949 4.350 0.007 0.000 0.345 272 T C -0.951 173.702 174.700 -0.079 0.000 1.562 272 T CA -0.606 61.449 62.100 -0.075 0.000 1.090 272 T CB 1.966 70.819 68.868 -0.026 0.000 1.383 272 T HN -0.098 nan 8.240 nan 0.000 0.484 273 V N 1.467 121.325 119.914 -0.093 0.000 2.532 273 V HA 0.742 4.865 4.120 0.007 0.000 0.294 273 V C 0.639 176.694 176.094 -0.064 0.000 1.036 273 V CA -0.387 61.855 62.300 -0.096 0.000 0.876 273 V CB 1.634 33.306 31.823 -0.252 0.000 1.012 273 V HN 1.383 nan 8.190 nan 0.000 0.432 274 G N 3.035 111.832 108.800 -0.006 0.000 2.377 274 G HA2 0.698 4.662 3.960 0.007 0.000 0.299 274 G HA3 0.698 4.662 3.960 0.007 0.000 0.299 274 G C -0.678 174.254 174.900 0.053 0.000 1.150 274 G CA -0.067 45.048 45.100 0.025 0.000 0.847 274 G HN 0.502 nan 8.290 nan 0.000 0.501 275 E N -0.166 120.070 120.200 0.060 0.000 2.449 275 E HA 0.296 4.650 4.350 0.007 0.000 0.254 275 E C 1.572 178.219 176.600 0.077 0.000 0.907 275 E CA -0.282 56.166 56.400 0.081 0.000 0.840 275 E CB 1.493 31.245 29.700 0.086 0.000 1.459 275 E HN 0.421 nan 8.360 nan 0.000 0.407 276 S N -0.234 115.514 115.700 0.080 0.000 2.423 276 S HA -0.156 4.318 4.470 0.007 0.000 0.231 276 S C 0.951 175.590 174.600 0.065 0.000 1.014 276 S CA 1.758 60.001 58.200 0.071 0.000 0.965 276 S CB -0.243 63.000 63.200 0.072 0.000 0.785 276 S HN 0.471 nan 8.310 nan 0.000 0.495 277 D N 0.742 121.183 120.400 0.069 0.000 2.277 277 D HA 0.436 5.080 4.640 0.007 0.000 0.209 277 D C 1.036 177.374 176.300 0.064 0.000 0.970 277 D CA 0.753 54.791 54.000 0.064 0.000 0.874 277 D CB -0.378 40.462 40.800 0.068 0.000 0.982 277 D HN 0.627 nan 8.370 nan 0.000 0.504 278 G N -1.364 107.478 108.800 0.070 0.000 2.322 278 G HA2 0.436 4.400 3.960 0.007 0.000 0.295 278 G HA3 0.436 4.400 3.960 0.007 0.000 0.295 278 G C -1.284 173.666 174.900 0.084 0.000 1.369 278 G CA -0.562 44.585 45.100 0.078 0.000 0.821 278 G HN 0.075 nan 8.290 nan 0.000 0.536 279 S N -0.990 114.780 115.700 0.118 0.000 2.745 279 S HA 0.853 5.327 4.470 0.007 0.000 0.292 279 S C 0.049 174.733 174.600 0.141 0.000 1.133 279 S CA -0.357 57.915 58.200 0.119 0.000 0.998 279 S CB 1.396 64.696 63.200 0.167 0.000 1.087 279 S HN 1.283 nan 8.310 nan 0.000 0.551 280 I N -1.827 118.805 120.570 0.102 0.000 2.994 280 I HA 0.863 5.037 4.170 0.007 0.000 0.306 280 I C -2.053 174.178 176.117 0.190 0.000 1.195 280 I CA -0.906 60.483 61.300 0.148 0.000 1.001 280 I CB 2.025 40.057 38.000 0.055 0.000 1.244 280 I HN 0.750 nan 8.210 nan 0.000 0.437 281 W N 4.448 125.767 121.300 0.032 0.000 3.217 281 W HA 0.631 5.295 4.660 0.007 0.000 0.323 281 W C -1.834 174.694 176.519 0.015 0.000 1.216 281 W CA -0.601 56.748 57.345 0.007 0.000 1.194 281 W CB 1.769 31.341 29.460 0.187 0.000 1.397 281 W HN 0.832 nan 8.180 nan 0.000 0.537 282 N N 5.157 123.383 118.700 -0.790 0.000 3.466 282 N HA 0.123 4.867 4.740 0.007 0.000 0.217 282 N C -2.508 172.514 175.510 -0.812 0.000 1.265 282 N CA -0.799 51.788 53.050 -0.772 0.000 0.887 282 N CB 1.799 40.086 38.487 -0.333 0.000 1.626 282 N HN 0.001 nan 8.380 nan 0.000 0.700 283 P HA -0.002 nan 4.420 nan 0.000 0.230 283 P C 0.129 177.243 177.300 -0.311 0.000 1.158 283 P CA 0.757 63.521 63.100 -0.562 0.000 0.769 283 P CB 0.275 31.706 31.700 -0.449 0.000 0.807 284 D N -0.851 119.373 120.400 -0.294 0.000 2.289 284 D HA 0.187 4.831 4.640 0.007 0.000 0.207 284 D C 1.285 177.493 176.300 -0.153 0.000 0.966 284 D CA 1.077 54.969 54.000 -0.180 0.000 0.868 284 D CB 0.067 40.776 40.800 -0.152 0.000 0.943 284 D HN 0.133 nan 8.370 nan 0.000 0.514 285 G N -0.061 108.624 108.800 -0.191 0.000 2.375 285 G HA2 0.037 4.001 3.960 0.007 0.000 0.663 285 G HA3 0.037 4.001 3.960 0.007 0.000 0.663 285 G C -1.276 173.560 174.900 -0.107 0.000 1.391 285 G CA -0.926 44.086 45.100 -0.147 0.000 0.949 285 G HN 0.044 nan 8.290 nan 0.000 0.646 286 I N 0.622 121.137 120.570 -0.092 0.000 2.465 286 I HA 0.371 4.545 4.170 0.007 0.000 0.291 286 I C -0.819 175.265 176.117 -0.055 0.000 1.014 286 I CA -0.733 60.538 61.300 -0.049 0.000 1.093 286 I CB 2.199 40.128 38.000 -0.118 0.000 1.267 286 I HN 0.578 nan 8.210 nan 0.000 0.431 287 D N 7.599 127.978 120.400 -0.034 0.000 2.317 287 D HA 0.304 4.948 4.640 0.007 0.000 0.234 287 D C -1.833 174.347 176.300 -0.200 0.000 1.112 287 D CA -1.823 52.079 54.000 -0.164 0.000 0.840 287 D CB 1.771 42.538 40.800 -0.056 0.000 1.078 287 D HN 0.180 nan 8.370 nan 0.000 0.486 288 P HA -0.111 nan 4.420 nan 0.000 0.225 288 P C 0.872 178.125 177.300 -0.080 0.000 1.148 288 P CA 0.691 63.707 63.100 -0.140 0.000 0.779 288 P CB 0.311 31.925 31.700 -0.143 0.000 0.780 289 K N 0.647 120.980 120.400 -0.110 0.000 2.098 289 K HA -0.048 4.276 4.320 0.007 0.000 0.203 289 K C 1.832 178.443 176.600 0.017 0.000 1.051 289 K CA 1.360 57.620 56.287 -0.046 0.000 0.957 289 K CB -0.544 31.925 32.500 -0.050 0.000 0.738 289 K HN 0.039 nan 8.250 nan 0.000 0.447 290 E N 0.334 120.562 120.200 0.047 0.000 2.106 290 E HA -0.148 4.206 4.350 0.007 0.000 0.192 290 E C 1.925 178.600 176.600 0.124 0.000 0.984 290 E CA 0.872 57.373 56.400 0.168 0.000 0.806 290 E CB -0.091 29.788 29.700 0.297 0.000 0.750 290 E HN 0.203 nan 8.360 nan 0.000 0.458 291 L N 1.025 122.149 121.223 -0.165 0.000 2.072 291 L HA -0.170 4.174 4.340 0.007 0.000 0.205 291 L C 2.572 179.413 176.870 -0.047 0.000 1.079 291 L CA 1.359 55.877 54.840 -0.537 0.000 0.752 291 L CB -0.187 41.416 42.059 -0.760 0.000 0.906 291 L HN 0.207 nan 8.230 nan 0.000 0.436 292 E N 0.111 120.386 120.200 0.124 0.000 2.023 292 E HA -0.291 4.063 4.350 0.007 0.000 0.196 292 E C 1.643 178.326 176.600 0.138 0.000 1.003 292 E CA 1.968 58.482 56.400 0.191 0.000 0.809 292 E CB 0.056 29.789 29.700 0.055 0.000 0.755 292 E HN 0.436 nan 8.360 nan 0.000 0.449 293 D N -0.035 120.432 120.400 0.112 0.000 2.149 293 D HA -0.206 4.438 4.640 0.007 0.000 0.194 293 D C 1.664 178.064 176.300 0.166 0.000 1.001 293 D CA 1.051 55.118 54.000 0.111 0.000 0.849 293 D CB -0.530 40.335 40.800 0.110 0.000 0.939 293 D HN 0.238 nan 8.370 nan 0.000 0.449 294 F N 1.472 121.492 119.950 0.117 0.000 2.134 294 F HA -0.181 4.350 4.527 0.007 0.000 0.299 294 F C 2.193 178.115 175.800 0.203 0.000 1.097 294 F CA 1.358 59.491 58.000 0.221 0.000 1.264 294 F CB -0.026 39.145 39.000 0.284 0.000 1.001 294 F HN -0.220 nan 8.300 nan 0.000 0.479 295 K N 0.968 121.570 120.400 0.336 0.000 1.991 295 K HA -0.161 4.163 4.320 0.007 0.000 0.212 295 K C 2.005 178.656 176.600 0.085 0.000 1.049 295 K CA 2.170 58.594 56.287 0.229 0.000 0.932 295 K CB -0.955 31.721 32.500 0.294 0.000 0.717 295 K HN 0.429 nan 8.250 nan 0.000 0.441 296 L N 0.487 121.745 121.223 0.058 0.000 2.081 296 L HA -0.260 4.084 4.340 0.007 0.000 0.212 296 L C 2.739 179.563 176.870 -0.077 0.000 1.080 296 L CA 1.746 56.583 54.840 -0.004 0.000 0.754 296 L CB -0.581 41.475 42.059 -0.006 0.000 0.893 296 L HN 0.414 nan 8.230 nan 0.000 0.433 297 Q N -0.143 119.565 119.800 -0.152 0.000 2.049 297 Q HA -0.162 4.182 4.340 0.007 0.000 0.198 297 Q C 1.614 177.294 176.000 -0.534 0.000 0.971 297 Q CA 1.838 57.416 55.803 -0.375 0.000 0.833 297 Q CB 0.014 28.442 28.738 -0.516 0.000 0.896 297 Q HN 0.591 nan 8.270 nan 0.000 0.434 298 H N -2.010 116.885 119.070 -0.292 0.000 2.755 298 H HA 0.423 4.983 4.556 0.007 0.000 0.273 298 H C 0.652 175.913 175.328 -0.111 0.000 1.055 298 H CA 0.308 56.202 56.048 -0.257 0.000 1.191 298 H CB 0.949 30.425 29.762 -0.475 0.000 1.536 298 H HN 0.373 nan 8.280 nan 0.000 0.529 299 G N 1.252 110.065 108.800 0.021 0.000 2.258 299 G HA2 -0.292 3.672 3.960 0.007 0.000 0.274 299 G HA3 -0.292 3.672 3.960 0.007 0.000 0.274 299 G C 0.276 175.236 174.900 0.100 0.000 1.021 299 G CA 1.098 46.232 45.100 0.057 0.000 0.798 299 G HN 0.639 nan 8.290 nan 0.000 0.507 300 T N -2.101 112.539 114.554 0.143 0.000 2.827 300 T HA 0.477 4.831 4.350 0.007 0.000 0.328 300 T C 1.281 176.162 174.700 0.301 0.000 1.598 300 T CA 0.022 62.231 62.100 0.181 0.000 1.043 300 T CB 0.712 69.670 68.868 0.150 0.000 1.447 300 T HN 0.912 nan 8.240 nan 0.000 0.491 301 I N 0.971 121.678 120.570 0.229 0.000 3.228 301 I HA 0.438 4.612 4.170 0.007 0.000 0.279 301 I C 0.644 176.862 176.117 0.167 0.000 1.221 301 I CA -0.108 61.296 61.300 0.172 0.000 1.458 301 I CB -0.115 37.837 38.000 -0.080 0.000 1.105 301 I HN 0.363 nan 8.210 nan 0.000 0.445 302 L N 3.683 125.015 121.223 0.181 0.000 2.559 302 L HA 0.185 4.529 4.340 0.007 0.000 0.274 302 L C 1.240 178.228 176.870 0.196 0.000 1.205 302 L CA 1.146 56.069 54.840 0.138 0.000 0.907 302 L CB 0.055 42.183 42.059 0.115 0.000 1.153 302 L HN 0.643 nan 8.230 nan 0.000 0.490 303 G N 2.988 111.840 108.800 0.086 0.000 2.144 303 G HA2 -0.290 3.674 3.960 0.007 0.000 0.218 303 G HA3 -0.290 3.674 3.960 0.007 0.000 0.218 303 G C -0.044 174.759 174.900 -0.161 0.000 0.988 303 G CA -0.642 44.505 45.100 0.078 0.000 0.659 303 G HN 0.472 nan 8.290 nan 0.000 0.522 304 F N 2.378 121.943 119.950 -0.641 0.000 2.557 304 F HA 0.461 4.992 4.527 0.007 0.000 0.384 304 F C -0.233 175.280 175.800 -0.478 0.000 1.057 304 F CA -1.728 55.660 58.000 -1.020 0.000 1.169 304 F CB 1.014 39.548 39.000 -0.777 0.000 1.070 304 F HN -0.069 nan 8.300 nan 0.000 0.554 305 P HA -0.223 nan 4.420 nan 0.000 0.217 305 P C 0.338 177.261 177.300 -0.628 0.000 1.151 305 P CA 1.857 64.623 63.100 -0.557 0.000 0.849 305 P CB 0.124 31.549 31.700 -0.458 0.000 0.787 306 K N -1.188 118.548 120.400 -1.106 0.000 2.675 306 K HA 0.586 4.910 4.320 0.007 0.000 0.213 306 K C 0.246 176.629 176.600 -0.362 0.000 1.074 306 K CA -0.145 55.738 56.287 -0.673 0.000 1.172 306 K CB 0.576 32.677 32.500 -0.665 0.000 0.927 306 K HN 0.038 nan 8.250 nan 0.000 0.471 307 A N 0.636 123.307 122.820 -0.249 0.000 2.586 307 A HA 0.557 4.881 4.320 0.007 0.000 0.291 307 A C -1.648 175.936 177.584 0.001 0.000 1.062 307 A CA -0.997 51.007 52.037 -0.055 0.000 0.666 307 A CB 0.932 19.980 19.000 0.079 0.000 1.281 307 A HN 0.101 nan 8.150 nan 0.000 0.421 308 K N 1.240 121.700 120.400 0.099 0.000 2.185 308 K HA 0.548 4.872 4.320 0.007 0.000 0.269 308 K C -0.183 176.526 176.600 0.181 0.000 0.987 308 K CA -0.555 55.815 56.287 0.138 0.000 0.865 308 K CB 0.858 33.483 32.500 0.208 0.000 1.090 308 K HN 0.483 nan 8.250 nan 0.000 0.450 309 I N 4.171 124.809 120.570 0.113 0.000 2.996 309 I HA -0.158 4.016 4.170 0.007 0.000 0.285 309 I C 0.067 176.266 176.117 0.138 0.000 1.173 309 I CA 0.301 61.669 61.300 0.114 0.000 1.396 309 I CB -1.514 36.525 38.000 0.064 0.000 1.470 309 I HN 0.553 nan 8.210 nan 0.000 0.586 310 Y N 6.146 126.487 120.300 0.069 0.000 2.425 310 Y HA 0.219 4.773 4.550 0.007 0.000 0.331 310 Y C 0.524 176.413 175.900 -0.017 0.000 1.157 310 Y CA -0.135 57.983 58.100 0.031 0.000 1.372 310 Y CB 0.653 39.155 38.460 0.071 0.000 1.253 310 Y HN 0.539 nan 8.280 nan 0.000 0.536 311 E N 3.679 123.531 120.200 -0.580 0.000 2.171 311 E HA 0.620 4.974 4.350 0.007 0.000 0.271 311 E C -0.476 175.832 176.600 -0.487 0.000 0.916 311 E CA 0.152 56.333 56.400 -0.366 0.000 0.774 311 E CB 1.236 30.771 29.700 -0.274 0.000 1.128 311 E HN 0.991 nan 8.360 nan 0.000 0.403 312 G N 2.424 111.154 108.800 -0.117 0.000 2.650 312 G HA2 -0.122 3.842 3.960 0.007 0.000 0.686 312 G HA3 -0.122 3.842 3.960 0.007 0.000 0.686 312 G C -0.355 174.678 174.900 0.221 0.000 1.205 312 G CA -0.481 44.617 45.100 -0.004 0.000 0.781 312 G HN 0.667 nan 8.290 nan 0.000 0.648 313 S N -0.238 115.547 115.700 0.142 0.000 3.074 313 S HA -0.044 4.430 4.470 0.007 0.000 0.359 313 S C 1.932 176.623 174.600 0.152 0.000 1.207 313 S CA 0.617 58.896 58.200 0.131 0.000 1.061 313 S CB -0.127 63.124 63.200 0.085 0.000 0.769 313 S HN 1.778 nan 8.310 nan 0.000 0.512 314 I N 6.136 126.763 120.570 0.094 0.000 2.530 314 I HA -0.148 4.026 4.170 0.007 0.000 0.257 314 I C 1.575 177.693 176.117 0.002 0.000 1.179 314 I CA 1.614 62.902 61.300 -0.020 0.000 1.440 314 I CB -0.047 37.947 38.000 -0.009 0.000 1.087 314 I HN 0.807 nan 8.210 nan 0.000 0.440 315 L N -0.250 121.002 121.223 0.050 0.000 2.376 315 L HA -0.053 4.291 4.340 0.007 0.000 0.219 315 L C 1.912 178.827 176.870 0.075 0.000 1.133 315 L CA 0.889 55.768 54.840 0.065 0.000 0.816 315 L CB -0.466 41.641 42.059 0.080 0.000 0.933 315 L HN 0.275 nan 8.230 nan 0.000 0.449 316 E N -0.894 119.350 120.200 0.073 0.000 2.476 316 E HA 0.076 4.430 4.350 0.007 0.000 0.199 316 E C 0.479 177.122 176.600 0.072 0.000 1.021 316 E CA -0.272 56.176 56.400 0.080 0.000 0.907 316 E CB 0.682 30.429 29.700 0.078 0.000 0.974 316 E HN 0.072 nan 8.360 nan 0.000 0.489 317 V N 2.752 122.688 119.914 0.036 0.000 2.975 317 V HA -0.170 3.954 4.120 0.007 0.000 0.300 317 V C 0.296 176.428 176.094 0.064 0.000 1.186 317 V CA 0.734 63.032 62.300 -0.002 0.000 1.311 317 V CB 0.236 31.988 31.823 -0.119 0.000 0.917 317 V HN 0.204 nan 8.190 nan 0.000 0.512 318 D N 3.905 124.365 120.400 0.100 0.000 2.317 318 D HA 0.522 5.166 4.640 0.007 0.000 0.252 318 D C -0.295 176.087 176.300 0.137 0.000 1.174 318 D CA 0.102 54.174 54.000 0.120 0.000 0.866 318 D CB 0.427 41.306 40.800 0.131 0.000 1.127 318 D HN 0.943 nan 8.370 nan 0.000 0.467 319 C N 2.139 121.507 119.300 0.113 0.000 3.165 319 C HA 0.355 4.819 4.460 0.007 0.000 0.345 319 C C 0.652 175.708 174.990 0.110 0.000 1.367 319 C CA -0.783 58.303 59.018 0.113 0.000 1.205 319 C CB 0.777 28.588 27.740 0.118 0.000 1.447 319 C HN 0.519 nan 8.230 nan 0.000 0.451 320 D N 0.640 121.115 120.400 0.125 0.000 2.106 320 D HA 0.138 4.782 4.640 0.007 0.000 0.203 320 D C 0.424 176.794 176.300 0.116 0.000 0.977 320 D CA 1.570 55.641 54.000 0.118 0.000 0.844 320 D CB 0.136 41.018 40.800 0.135 0.000 1.002 320 D HN 0.643 nan 8.370 nan 0.000 0.461 321 I N 1.975 122.645 120.570 0.168 0.000 2.354 321 I HA 0.142 4.316 4.170 0.007 0.000 0.286 321 I C -0.676 175.533 176.117 0.153 0.000 1.007 321 I CA -0.840 60.547 61.300 0.145 0.000 1.167 321 I CB 1.851 39.956 38.000 0.176 0.000 1.320 321 I HN -0.123 nan 8.210 nan 0.000 0.458 322 L N 8.598 129.867 121.223 0.076 0.000 2.292 322 L HA 0.491 4.835 4.340 0.007 0.000 0.284 322 L C -0.407 176.485 176.870 0.036 0.000 1.065 322 L CA 0.099 54.981 54.840 0.070 0.000 0.806 322 L CB 0.778 42.859 42.059 0.038 0.000 1.175 322 L HN 0.417 nan 8.230 nan 0.000 0.431 323 I N 7.907 128.515 120.570 0.064 0.000 2.555 323 I HA 0.272 4.446 4.170 0.007 0.000 0.275 323 I C -2.216 173.930 176.117 0.047 0.000 1.082 323 I CA -1.621 59.697 61.300 0.031 0.000 1.167 323 I CB 1.290 39.296 38.000 0.010 0.000 1.312 323 I HN 0.470 nan 8.210 nan 0.000 0.493 324 P HA 0.135 nan 4.420 nan 0.000 0.275 324 P C -0.046 177.282 177.300 0.046 0.000 1.276 324 P CA -0.047 63.079 63.100 0.043 0.000 0.782 324 P CB 1.245 32.965 31.700 0.033 0.000 0.851 325 A N 2.910 125.767 122.820 0.061 0.000 2.795 325 A HA 0.619 4.943 4.320 0.007 0.000 0.282 325 A C 0.640 178.264 177.584 0.066 0.000 0.964 325 A CA 0.060 52.134 52.037 0.062 0.000 1.045 325 A CB 0.074 19.114 19.000 0.068 0.000 1.174 325 A HN 0.496 nan 8.150 nan 0.000 0.493 326 A N -0.465 122.393 122.820 0.063 0.000 2.751 326 A HA 0.845 5.169 4.320 0.007 0.000 0.201 326 A C 0.767 178.386 177.584 0.059 0.000 1.619 326 A CA 0.500 52.575 52.037 0.063 0.000 1.607 326 A CB -0.177 18.862 19.000 0.065 0.000 1.580 326 A HN 0.399 nan 8.150 nan 0.000 0.499 327 S N 0.257 115.987 115.700 0.049 0.000 2.690 327 S HA 0.517 4.991 4.470 0.007 0.000 0.285 327 S C -0.534 174.071 174.600 0.008 0.000 1.135 327 S CA -0.554 57.670 58.200 0.039 0.000 1.020 327 S CB 0.482 63.702 63.200 0.033 0.000 1.159 327 S HN 0.531 nan 8.310 nan 0.000 0.534 328 E N 0.767 120.936 120.200 -0.051 0.000 2.345 328 E HA 0.381 4.735 4.350 0.007 0.000 0.259 328 E C -0.803 175.693 176.600 -0.173 0.000 1.117 328 E CA -0.658 55.631 56.400 -0.185 0.000 0.913 328 E CB 0.089 29.446 29.700 -0.572 0.000 1.057 328 E HN 0.423 nan 8.360 nan 0.000 0.432 329 K N 0.979 121.273 120.400 -0.177 0.000 3.451 329 K HA -0.246 4.078 4.320 0.007 0.000 0.273 329 K C 0.233 176.812 176.600 -0.035 0.000 0.944 329 K CA 0.058 56.282 56.287 -0.105 0.000 0.734 329 K CB -0.761 31.643 32.500 -0.161 0.000 1.437 329 K HN 0.424 nan 8.250 nan 0.000 0.454 330 Q N -0.277 119.525 119.800 0.003 0.000 2.297 330 Q HA 0.091 4.435 4.340 0.007 0.000 0.203 330 Q C 0.249 176.284 176.000 0.057 0.000 0.931 330 Q CA 0.722 56.543 55.803 0.030 0.000 0.885 330 Q CB 0.372 29.134 28.738 0.040 0.000 0.991 330 Q HN 0.282 nan 8.270 nan 0.000 0.498 331 L N 1.878 123.154 121.223 0.087 0.000 2.276 331 L HA 0.339 4.683 4.340 0.007 0.000 0.286 331 L C -0.043 176.888 176.870 0.102 0.000 1.024 331 L CA 0.041 54.964 54.840 0.138 0.000 0.826 331 L CB 1.169 43.389 42.059 0.268 0.000 1.211 331 L HN -0.005 nan 8.230 nan 0.000 0.422 332 T N -0.320 114.262 114.554 0.047 0.000 2.883 332 T HA 0.365 4.719 4.350 0.007 0.000 0.284 332 T C 1.109 175.791 174.700 -0.030 0.000 1.041 332 T CA -0.822 61.285 62.100 0.011 0.000 1.007 332 T CB 1.779 70.649 68.868 0.004 0.000 1.220 332 T HN 0.355 nan 8.240 nan 0.000 0.552 333 K N 0.341 120.718 120.400 -0.038 0.000 2.074 333 K HA -0.145 4.179 4.320 0.007 0.000 0.209 333 K C 2.335 178.896 176.600 -0.065 0.000 1.048 333 K CA 1.676 57.924 56.287 -0.064 0.000 0.926 333 K CB -0.393 32.079 32.500 -0.045 0.000 0.713 333 K HN 0.510 nan 8.250 nan 0.000 0.444 334 S N 1.673 117.350 115.700 -0.038 0.000 2.378 334 S HA -0.192 4.282 4.470 0.007 0.000 0.221 334 S C 1.452 176.033 174.600 -0.032 0.000 1.037 334 S CA 1.899 60.082 58.200 -0.029 0.000 1.069 334 S CB -0.603 62.588 63.200 -0.014 0.000 1.006 334 S HN 0.570 nan 8.310 nan 0.000 0.423 335 N N 2.034 120.724 118.700 -0.017 0.000 2.412 335 N HA 0.213 4.957 4.740 0.007 0.000 0.184 335 N C 1.285 176.787 175.510 -0.014 0.000 1.101 335 N CA 0.874 53.924 53.050 -0.001 0.000 0.881 335 N CB -0.468 38.037 38.487 0.029 0.000 0.969 335 N HN 0.338 nan 8.380 nan 0.000 0.459 336 A N 1.843 124.610 122.820 -0.090 0.000 1.908 336 A HA -0.037 4.287 4.320 0.007 0.000 0.218 336 A C -0.115 177.340 177.584 -0.216 0.000 1.181 336 A CA 1.208 53.090 52.037 -0.258 0.000 0.627 336 A CB -1.534 17.128 19.000 -0.563 0.000 0.818 336 A HN 0.313 nan 8.150 nan 0.000 0.445 337 P HA -0.141 nan 4.420 nan 0.000 0.223 337 P C 0.720 178.007 177.300 -0.022 0.000 1.144 337 P CA 1.431 64.477 63.100 -0.089 0.000 0.783 337 P CB -0.064 31.597 31.700 -0.065 0.000 0.771 338 R N -1.013 119.491 120.500 0.006 0.000 2.776 338 R HA 0.230 4.574 4.340 0.007 0.000 0.391 338 R C 0.660 177.004 176.300 0.074 0.000 1.116 338 R CA -0.079 56.043 56.100 0.036 0.000 1.056 338 R CB -0.418 29.895 30.300 0.023 0.000 1.369 338 R HN 0.030 nan 8.270 nan 0.000 0.590 339 V N -0.907 119.080 119.914 0.122 0.000 2.725 339 V HA -0.021 4.103 4.120 0.007 0.000 0.247 339 V C 1.266 177.435 176.094 0.126 0.000 1.058 339 V CA 1.184 63.579 62.300 0.157 0.000 1.080 339 V CB -0.513 31.479 31.823 0.282 0.000 0.713 339 V HN 0.707 nan 8.190 nan 0.000 0.465 340 K N 0.071 120.543 120.400 0.120 0.000 3.363 340 K HA -0.244 4.080 4.320 0.007 0.000 0.313 340 K C 0.262 176.917 176.600 0.090 0.000 1.259 340 K CA 1.166 57.510 56.287 0.095 0.000 0.942 340 K CB -2.726 29.821 32.500 0.078 0.000 1.229 340 K HN 1.196 nan 8.250 nan 0.000 0.440 341 A N 0.816 123.691 122.820 0.092 0.000 2.293 341 A HA 0.479 4.803 4.320 0.007 0.000 0.302 341 A C 0.816 178.433 177.584 0.054 0.000 1.119 341 A CA -0.646 51.434 52.037 0.072 0.000 0.823 341 A CB 1.125 20.161 19.000 0.061 0.000 1.097 341 A HN 0.174 nan 8.150 nan 0.000 0.491 342 K N 0.197 120.624 120.400 0.045 0.000 2.262 342 K HA 0.288 4.612 4.320 0.007 0.000 0.200 342 K C -0.259 176.335 176.600 -0.010 0.000 1.049 342 K CA 1.057 57.363 56.287 0.032 0.000 0.979 342 K CB -0.011 32.515 32.500 0.043 0.000 0.773 342 K HN 0.704 nan 8.250 nan 0.000 0.474 343 I N 1.645 122.201 120.570 -0.024 0.000 2.500 343 I HA 0.296 4.470 4.170 0.007 0.000 0.286 343 I C -0.659 175.399 176.117 -0.098 0.000 1.063 343 I CA -0.514 60.743 61.300 -0.071 0.000 1.062 343 I CB 2.043 40.019 38.000 -0.040 0.000 1.223 343 I HN -0.229 nan 8.210 nan 0.000 0.435 344 I N 5.633 126.089 120.570 -0.189 0.000 2.307 344 I HA 0.431 4.605 4.170 0.007 0.000 0.289 344 I C 0.461 176.480 176.117 -0.165 0.000 1.021 344 I CA -0.391 60.788 61.300 -0.202 0.000 1.224 344 I CB 1.532 39.308 38.000 -0.373 0.000 1.376 344 I HN 0.622 nan 8.210 nan 0.000 0.470 345 A N 6.416 129.176 122.820 -0.100 0.000 2.444 345 A HA 0.321 4.645 4.320 0.007 0.000 0.332 345 A C 0.178 177.729 177.584 -0.055 0.000 1.430 345 A CA -0.562 51.428 52.037 -0.078 0.000 0.975 345 A CB -0.229 18.739 19.000 -0.053 0.000 1.147 345 A HN 0.732 nan 8.150 nan 0.000 0.524 346 E N 1.890 122.057 120.200 -0.056 0.000 2.341 346 E HA 0.143 4.497 4.350 0.007 0.000 0.256 346 E C 1.244 177.841 176.600 -0.005 0.000 1.125 346 E CA 0.330 56.718 56.400 -0.021 0.000 0.939 346 E CB 0.737 30.430 29.700 -0.011 0.000 0.991 346 E HN 0.746 nan 8.360 nan 0.000 0.458 347 G N 3.196 112.000 108.800 0.006 0.000 2.486 347 G HA2 0.057 4.021 3.960 0.007 0.000 0.210 347 G HA3 0.057 4.021 3.960 0.007 0.000 0.210 347 G C 0.732 175.651 174.900 0.032 0.000 1.168 347 G CA 0.432 45.540 45.100 0.013 0.000 0.820 347 G HN 0.598 nan 8.290 nan 0.000 0.544 348 A N 0.332 123.179 122.820 0.044 0.000 2.366 348 A HA 0.424 4.748 4.320 0.007 0.000 0.250 348 A C 0.079 177.715 177.584 0.088 0.000 1.099 348 A CA -0.267 51.809 52.037 0.064 0.000 0.794 348 A CB 0.115 19.152 19.000 0.062 0.000 1.056 348 A HN 0.260 nan 8.150 nan 0.000 0.499 349 N N 0.312 119.087 118.700 0.125 0.000 2.414 349 N HA 0.389 5.133 4.740 0.007 0.000 0.256 349 N C 0.604 176.271 175.510 0.263 0.000 1.029 349 N CA 1.201 54.368 53.050 0.195 0.000 0.948 349 N CB 1.068 39.687 38.487 0.218 0.000 1.102 349 N HN 1.232 nan 8.380 nan 0.000 0.496 350 G N 3.980 112.952 108.800 0.287 0.000 2.359 350 G HA2 -0.179 3.785 3.960 0.007 0.000 0.298 350 G HA3 -0.179 3.785 3.960 0.007 0.000 0.298 350 G C -1.435 173.518 174.900 0.089 0.000 1.030 350 G CA -0.380 44.897 45.100 0.296 0.000 1.149 350 G HN 0.476 nan 8.290 nan 0.000 0.512 351 P HA 0.027 nan 4.420 nan 0.000 0.221 351 P C 1.048 178.389 177.300 0.069 0.000 1.155 351 P CA 1.796 64.923 63.100 0.046 0.000 0.812 351 P CB 0.316 32.045 31.700 0.049 0.000 0.801 352 T N -1.260 113.367 114.554 0.122 0.000 2.797 352 T HA 0.445 4.798 4.350 0.007 0.000 0.279 352 T C 0.222 175.062 174.700 0.233 0.000 0.991 352 T CA -0.436 61.772 62.100 0.180 0.000 0.979 352 T CB 1.097 70.103 68.868 0.229 0.000 0.943 352 T HN 0.020 nan 8.240 nan 0.000 0.444 353 T N 2.054 116.715 114.554 0.178 0.000 2.788 353 T HA 0.387 4.740 4.350 0.007 0.000 0.287 353 T C -1.375 173.464 174.700 0.231 0.000 1.007 353 T CA -1.506 60.690 62.100 0.160 0.000 1.005 353 T CB 0.586 69.489 68.868 0.057 0.000 1.012 353 T HN 0.458 nan 8.240 nan 0.000 0.530 354 P HA -0.049 nan 4.420 nan 0.000 0.218 354 P C 1.213 178.583 177.300 0.116 0.000 1.149 354 P CA 0.964 64.202 63.100 0.230 0.000 0.817 354 P CB 0.192 31.938 31.700 0.076 0.000 0.785 355 E N 0.539 120.770 120.200 0.052 0.000 2.047 355 E HA -0.079 4.275 4.350 0.007 0.000 0.191 355 E C 2.247 178.829 176.600 -0.030 0.000 0.987 355 E CA 1.434 57.836 56.400 0.004 0.000 0.799 355 E CB -1.165 28.525 29.700 -0.017 0.000 0.752 355 E HN 0.093 nan 8.360 nan 0.000 0.449 356 A N 0.698 123.504 122.820 -0.023 0.000 2.019 356 A HA -0.207 4.117 4.320 0.007 0.000 0.219 356 A C 1.785 179.311 177.584 -0.096 0.000 1.164 356 A CA 1.820 53.772 52.037 -0.142 0.000 0.644 356 A CB -0.540 18.460 19.000 -0.000 0.000 0.805 356 A HN 0.181 nan 8.150 nan 0.000 0.449 357 D N -0.131 120.352 120.400 0.139 0.000 2.097 357 D HA -0.109 4.535 4.640 0.007 0.000 0.195 357 D C 1.983 178.349 176.300 0.111 0.000 0.989 357 D CA 1.299 55.433 54.000 0.223 0.000 0.827 357 D CB -0.175 40.728 40.800 0.172 0.000 0.966 357 D HN 0.496 nan 8.370 nan 0.000 0.456 358 K N 0.308 120.728 120.400 0.033 0.000 2.020 358 K HA -0.132 4.192 4.320 0.007 0.000 0.212 358 K C 2.089 178.669 176.600 -0.034 0.000 1.050 358 K CA 0.896 57.184 56.287 0.003 0.000 0.929 358 K CB -0.080 32.412 32.500 -0.012 0.000 0.714 358 K HN 0.156 nan 8.250 nan 0.000 0.443 359 I N 0.545 121.036 120.570 -0.131 0.000 2.264 359 I HA -0.236 3.938 4.170 0.007 0.000 0.248 359 I C 2.203 178.223 176.117 -0.163 0.000 1.111 359 I CA 1.651 62.829 61.300 -0.202 0.000 1.382 359 I CB -1.386 36.404 38.000 -0.349 0.000 1.060 359 I HN 0.080 nan 8.210 nan 0.000 0.418 360 F N 0.465 120.418 119.950 0.004 0.000 2.146 360 F HA -0.126 4.405 4.527 0.006 0.000 0.298 360 F C 2.594 178.392 175.800 -0.003 0.000 1.096 360 F CA 0.604 58.605 58.000 0.000 0.000 1.275 360 F CB -0.410 38.586 39.000 -0.007 0.000 1.008 360 F HN -0.067 nan 8.300 nan 0.000 0.480 361 L N 0.282 121.608 121.223 0.172 0.000 2.012 361 L HA -0.265 4.079 4.340 0.007 0.000 0.210 361 L C 2.329 179.241 176.870 0.069 0.000 1.073 361 L CA 1.776 56.674 54.840 0.096 0.000 0.748 361 L CB -0.462 41.633 42.059 0.060 0.000 0.891 361 L HN 0.231 nan 8.230 nan 0.000 0.431 362 E N -0.317 119.911 120.200 0.047 0.000 2.023 362 E HA -0.228 4.126 4.350 0.007 0.000 0.196 362 E C 1.843 178.467 176.600 0.040 0.000 1.003 362 E CA 1.061 57.477 56.400 0.028 0.000 0.809 362 E CB -0.135 29.567 29.700 0.003 0.000 0.755 362 E HN 0.400 nan 8.360 nan 0.000 0.449 363 R N 1.176 121.708 120.500 0.054 0.000 2.362 363 R HA 0.014 4.358 4.340 0.007 0.000 0.204 363 R C -0.003 176.348 176.300 0.085 0.000 1.088 363 R CA 0.151 56.292 56.100 0.069 0.000 1.121 363 R CB -0.847 29.504 30.300 0.086 0.000 0.954 363 R HN 0.328 nan 8.270 nan 0.000 0.478 364 N N 0.998 119.744 118.700 0.078 0.000 2.716 364 N HA -0.203 4.541 4.740 0.007 0.000 0.250 364 N C -0.817 174.739 175.510 0.076 0.000 1.033 364 N CA 0.461 53.553 53.050 0.070 0.000 0.727 364 N CB -0.641 37.878 38.487 0.053 0.000 0.950 364 N HN 0.306 nan 8.380 nan 0.000 0.541 365 I N 1.257 121.891 120.570 0.107 0.000 2.321 365 I HA 0.178 4.352 4.170 0.007 0.000 0.291 365 I C 0.705 176.812 176.117 -0.017 0.000 0.998 365 I CA -0.311 61.032 61.300 0.070 0.000 1.227 365 I CB 1.441 39.545 38.000 0.172 0.000 1.368 365 I HN 0.094 nan 8.210 nan 0.000 0.466 366 M N 7.954 127.512 119.600 -0.070 0.000 2.135 366 M HA 0.283 4.767 4.480 0.007 0.000 0.345 366 M C -1.176 174.987 176.300 -0.229 0.000 1.340 366 M CA -0.384 54.834 55.300 -0.135 0.000 1.162 366 M CB 0.463 32.983 32.600 -0.133 0.000 1.570 366 M HN 0.286 nan 8.290 nan 0.000 0.454 367 V N 7.560 127.321 119.914 -0.253 0.000 2.408 367 V HA 0.255 4.379 4.120 0.007 0.000 0.267 367 V C 0.277 176.202 176.094 -0.281 0.000 1.047 367 V CA -0.300 61.830 62.300 -0.283 0.000 0.937 367 V CB 0.473 32.139 31.823 -0.261 0.000 0.999 367 V HN 0.727 nan 8.190 nan 0.000 0.472 368 I N 8.592 128.998 120.570 -0.273 0.000 2.312 368 I HA 0.326 4.500 4.170 0.007 0.000 0.291 368 I C -2.119 173.917 176.117 -0.136 0.000 1.031 368 I CA -1.797 59.332 61.300 -0.284 0.000 1.293 368 I CB 1.663 39.495 38.000 -0.280 0.000 1.403 368 I HN 0.409 nan 8.210 nan 0.000 0.484 369 P HA 0.132 nan 4.420 nan 0.000 0.282 369 P C -0.155 177.156 177.300 0.019 0.000 1.249 369 P CA -0.356 62.714 63.100 -0.050 0.000 0.806 369 P CB 1.138 32.798 31.700 -0.067 0.000 0.984 370 D N 3.032 123.447 120.400 0.025 0.000 2.133 370 D HA -0.242 4.402 4.640 0.007 0.000 0.192 370 D C 1.800 178.122 176.300 0.036 0.000 1.001 370 D CA 1.508 55.535 54.000 0.044 0.000 0.844 370 D CB -1.145 39.710 40.800 0.092 0.000 0.944 370 D HN 0.259 nan 8.370 nan 0.000 0.447 371 L N -1.395 119.850 121.223 0.036 0.000 2.151 371 L HA -0.246 4.098 4.340 0.007 0.000 0.215 371 L C 2.444 179.341 176.870 0.045 0.000 1.084 371 L CA 2.005 56.843 54.840 -0.005 0.000 0.764 371 L CB -0.449 41.533 42.059 -0.128 0.000 0.891 371 L HN 0.230 nan 8.230 nan 0.000 0.435 372 Y N -1.510 118.758 120.300 -0.052 0.000 2.594 372 Y HA 0.068 4.622 4.550 0.007 0.000 0.283 372 Y C 2.213 178.102 175.900 -0.019 0.000 1.140 372 Y CA 0.350 58.429 58.100 -0.035 0.000 1.261 372 Y CB -0.039 38.403 38.460 -0.029 0.000 1.358 372 Y HN -0.170 nan 8.280 nan 0.000 0.513 373 L N 1.459 122.576 121.223 -0.177 0.000 2.027 373 L HA -0.198 4.146 4.340 0.007 0.000 0.206 373 L C 0.987 177.719 176.870 -0.229 0.000 1.074 373 L CA 2.326 57.014 54.840 -0.254 0.000 0.745 373 L CB -0.599 41.434 42.059 -0.043 0.000 0.898 373 L HN 0.517 nan 8.230 nan 0.000 0.433 374 N N -0.146 118.479 118.700 -0.125 0.000 2.322 374 N HA 0.017 4.761 4.740 0.007 0.000 0.216 374 N C 0.632 176.088 175.510 -0.090 0.000 1.144 374 N CA 0.621 53.623 53.050 -0.080 0.000 0.830 374 N CB 0.229 38.702 38.487 -0.023 0.000 1.034 374 N HN 0.131 nan 8.380 nan 0.000 0.484 375 A N -0.805 121.924 122.820 -0.151 0.000 2.307 375 A HA 0.411 4.735 4.320 0.007 0.000 0.218 375 A C 1.909 179.420 177.584 -0.122 0.000 1.228 375 A CA 0.162 52.125 52.037 -0.123 0.000 0.857 375 A CB -0.683 18.239 19.000 -0.131 0.000 0.897 375 A HN 0.399 nan 8.150 nan 0.000 0.495 376 G N -0.039 108.691 108.800 -0.117 0.000 2.443 376 G HA2 0.091 4.055 3.960 0.007 0.000 0.219 376 G HA3 0.091 4.055 3.960 0.007 0.000 0.219 376 G C 1.354 176.207 174.900 -0.079 0.000 1.131 376 G CA 1.049 46.093 45.100 -0.093 0.000 0.775 376 G HN 0.562 nan 8.290 nan 0.000 0.547 377 G N 1.252 110.017 108.800 -0.059 0.000 2.552 377 G HA2 -0.233 3.731 3.960 0.007 0.000 0.216 377 G HA3 -0.233 3.731 3.960 0.007 0.000 0.216 377 G C 1.942 176.815 174.900 -0.044 0.000 1.240 377 G CA 2.471 47.546 45.100 -0.042 0.000 0.796 377 G HN 0.618 nan 8.290 nan 0.000 0.568 378 V N -0.592 119.301 119.914 -0.035 0.000 2.392 378 V HA -0.183 3.941 4.120 0.007 0.000 0.249 378 V C 2.770 178.848 176.094 -0.028 0.000 1.059 378 V CA 2.589 64.890 62.300 0.002 0.000 1.051 378 V CB -1.648 30.184 31.823 0.016 0.000 0.658 378 V HN 0.334 nan 8.190 nan 0.000 0.455 379 T N 0.185 114.657 114.554 -0.137 0.000 2.833 379 T HA -0.078 4.276 4.350 0.007 0.000 0.269 379 T C 1.907 176.220 174.700 -0.644 0.000 1.054 379 T CA 1.732 63.646 62.100 -0.310 0.000 1.135 379 T CB -0.133 68.555 68.868 -0.300 0.000 0.869 379 T HN 0.385 nan 8.240 nan 0.000 0.466 380 V N 0.782 120.473 119.914 -0.373 0.000 2.599 380 V HA -0.043 4.081 4.120 0.007 0.000 0.245 380 V C 2.617 178.681 176.094 -0.050 0.000 1.046 380 V CA 1.042 63.166 62.300 -0.293 0.000 1.065 380 V CB -0.434 31.354 31.823 -0.058 0.000 0.703 380 V HN 0.385 nan 8.190 nan 0.000 0.464 381 S N -0.253 115.452 115.700 0.009 0.000 2.368 381 S HA -0.313 4.161 4.470 0.007 0.000 0.226 381 S C 1.896 176.657 174.600 0.267 0.000 1.044 381 S CA 2.484 60.751 58.200 0.112 0.000 1.062 381 S CB -0.528 62.719 63.200 0.080 0.000 0.931 381 S HN 0.692 nan 8.310 nan 0.000 0.440 382 Y N 1.861 122.240 120.300 0.132 0.000 2.114 382 Y HA -0.220 4.334 4.550 0.007 0.000 0.282 382 Y C 1.850 177.996 175.900 0.411 0.000 1.165 382 Y CA 1.243 59.508 58.100 0.276 0.000 1.148 382 Y CB -0.820 37.627 38.460 -0.022 0.000 0.972 382 Y HN 0.201 nan 8.280 nan 0.000 0.504 383 F N 0.807 120.784 119.950 0.046 0.000 2.102 383 F HA -0.162 4.369 4.527 0.007 0.000 0.298 383 F C 2.639 178.447 175.800 0.012 0.000 1.105 383 F CA 1.434 59.388 58.000 -0.076 0.000 1.239 383 F CB -1.500 37.477 39.000 -0.037 0.000 0.991 383 F HN 0.209 nan 8.300 nan 0.000 0.474 384 E N -0.696 119.671 120.200 0.278 0.000 2.049 384 E HA -0.313 4.041 4.350 0.007 0.000 0.198 384 E C 2.270 179.000 176.600 0.215 0.000 1.007 384 E CA 1.963 58.481 56.400 0.198 0.000 0.809 384 E CB -0.553 29.246 29.700 0.166 0.000 0.749 384 E HN 0.447 nan 8.360 nan 0.000 0.450 385 W N 0.555 121.912 121.300 0.096 0.000 2.355 385 W HA -0.193 4.471 4.660 0.007 0.000 0.309 385 W C 1.913 178.469 176.519 0.062 0.000 1.206 385 W CA 1.041 58.444 57.345 0.098 0.000 1.284 385 W CB -0.510 29.080 29.460 0.216 0.000 1.145 385 W HN 0.161 nan 8.180 nan 0.000 0.502 386 L N 1.244 122.548 121.223 0.136 0.000 2.012 386 L HA -0.289 4.055 4.340 0.007 0.000 0.210 386 L C 2.361 179.160 176.870 -0.119 0.000 1.073 386 L CA 2.428 57.206 54.840 -0.103 0.000 0.748 386 L CB -1.823 40.173 42.059 -0.104 0.000 0.891 386 L HN 0.263 nan 8.230 nan 0.000 0.431 387 N N -0.732 117.946 118.700 -0.035 0.000 2.061 387 N HA -0.253 4.491 4.740 0.007 0.000 0.193 387 N C 1.564 176.993 175.510 -0.135 0.000 1.030 387 N CA 1.459 54.481 53.050 -0.047 0.000 0.856 387 N CB 0.051 38.543 38.487 0.009 0.000 1.023 387 N HN 0.406 nan 8.380 nan 0.000 0.424 388 N N 1.120 119.729 118.700 -0.151 0.000 2.120 388 N HA -0.127 4.617 4.740 0.007 0.000 0.188 388 N C 1.856 177.117 175.510 -0.414 0.000 1.024 388 N CA 0.744 53.636 53.050 -0.264 0.000 0.852 388 N CB -0.535 37.861 38.487 -0.152 0.000 1.003 388 N HN 0.360 nan 8.380 nan 0.000 0.424 389 L N 0.901 121.894 121.223 -0.382 0.000 2.131 389 L HA -0.097 4.247 4.340 0.007 0.000 0.210 389 L C 1.679 178.499 176.870 -0.084 0.000 1.092 389 L CA 0.941 55.602 54.840 -0.299 0.000 0.759 389 L CB -0.386 41.408 42.059 -0.442 0.000 0.903 389 L HN 0.230 nan 8.230 nan 0.000 0.435 390 N N -0.797 117.834 118.700 -0.115 0.000 2.376 390 N HA -0.120 4.624 4.740 0.007 0.000 0.177 390 N C 0.224 175.787 175.510 0.089 0.000 1.024 390 N CA 0.528 53.568 53.050 -0.017 0.000 0.893 390 N CB 0.074 38.522 38.487 -0.065 0.000 0.980 390 N HN 0.358 nan 8.380 nan 0.000 0.439 391 H N -1.897 117.125 119.070 -0.079 0.000 3.080 391 H HA -0.120 4.440 4.556 0.007 0.000 0.254 391 H C -0.661 174.628 175.328 -0.066 0.000 1.179 391 H CA 0.759 56.769 56.048 -0.064 0.000 1.144 391 H CB -1.669 28.057 29.762 -0.060 0.000 1.261 391 H HN 0.044 nan 8.280 nan 0.000 0.333 392 V N -2.208 117.703 119.914 -0.006 0.000 3.078 392 V HA 0.688 4.812 4.120 0.007 0.000 0.311 392 V C 0.444 176.509 176.094 -0.048 0.000 1.138 392 V CA -0.711 61.565 62.300 -0.041 0.000 1.007 392 V CB 2.365 34.133 31.823 -0.092 0.000 1.045 392 V HN 0.307 nan 8.190 nan 0.000 0.432 393 S N 1.110 116.788 115.700 -0.037 0.000 2.548 393 S HA 0.476 4.950 4.470 0.007 0.000 0.277 393 S C -0.471 174.107 174.600 -0.038 0.000 1.315 393 S CA -0.342 57.858 58.200 0.001 0.000 1.050 393 S CB 0.161 63.383 63.200 0.037 0.000 0.918 393 S HN 0.815 nan 8.310 nan 0.000 0.497 394 Y N 2.671 122.910 120.300 -0.100 0.000 2.805 394 Y HA 0.277 4.831 4.550 0.007 0.000 0.331 394 Y C 1.661 177.406 175.900 -0.257 0.000 1.241 394 Y CA 1.926 59.935 58.100 -0.151 0.000 1.546 394 Y CB -0.240 38.147 38.460 -0.122 0.000 1.248 394 Y HN 1.221 nan 8.280 nan 0.000 0.559 395 G N 3.952 112.384 108.800 -0.614 0.000 2.268 395 G HA2 -0.417 3.547 3.960 0.007 0.000 0.240 395 G HA3 -0.417 3.547 3.960 0.007 0.000 0.240 395 G C 1.368 175.406 174.900 -1.437 0.000 1.010 395 G CA 0.579 45.095 45.100 -0.973 0.000 0.618 395 G HN 0.746 nan 8.290 nan 0.000 0.516 396 R N 0.803 120.787 120.500 -0.859 0.000 2.127 396 R HA 0.141 4.485 4.340 0.007 0.000 0.238 396 R C 2.223 178.320 176.300 -0.338 0.000 1.134 396 R CA 1.905 57.707 56.100 -0.497 0.000 0.975 396 R CB -0.387 29.814 30.300 -0.165 0.000 0.865 396 R HN 0.497 nan 8.270 nan 0.000 0.447 397 L N 0.266 121.285 121.223 -0.340 0.000 2.554 397 L HA 0.041 4.385 4.340 0.007 0.000 0.226 397 L C 1.268 178.023 176.870 -0.192 0.000 1.137 397 L CA 1.246 55.956 54.840 -0.217 0.000 0.863 397 L CB 0.189 42.121 42.059 -0.211 0.000 0.985 397 L HN 0.470 nan 8.230 nan 0.000 0.451 398 T N -6.956 107.430 114.554 -0.279 0.000 3.087 398 T HA 0.145 4.499 4.350 0.007 0.000 0.283 398 T C 1.287 175.980 174.700 -0.011 0.000 0.956 398 T CA -0.301 61.716 62.100 -0.139 0.000 0.894 398 T CB -0.334 68.429 68.868 -0.175 0.000 1.160 398 T HN 0.020 nan 8.240 nan 0.000 0.532 399 F N 2.227 122.181 119.950 0.007 0.000 2.091 399 F HA -0.034 4.497 4.527 0.007 0.000 0.299 399 F C 2.640 178.449 175.800 0.015 0.000 1.103 399 F CA 1.404 59.405 58.000 0.002 0.000 1.228 399 F CB -0.038 38.958 39.000 -0.006 0.000 0.984 399 F HN 0.153 nan 8.300 nan 0.000 0.477 400 K N -0.274 120.265 120.400 0.232 0.000 2.001 400 K HA -0.241 4.083 4.320 0.007 0.000 0.208 400 K C 2.088 178.768 176.600 0.133 0.000 1.048 400 K CA 1.428 57.806 56.287 0.152 0.000 0.932 400 K CB -0.696 31.881 32.500 0.129 0.000 0.715 400 K HN 0.219 nan 8.250 nan 0.000 0.437 401 Y N 1.608 121.935 120.300 0.046 0.000 2.165 401 Y HA -0.251 4.303 4.550 0.007 0.000 0.286 401 Y C 2.150 178.073 175.900 0.039 0.000 1.155 401 Y CA 1.900 60.022 58.100 0.037 0.000 1.164 401 Y CB 0.086 38.551 38.460 0.009 0.000 0.978 401 Y HN 0.208 nan 8.280 nan 0.000 0.513 402 E N 0.264 120.572 120.200 0.180 0.000 2.077 402 E HA -0.241 4.113 4.350 0.007 0.000 0.193 402 E C 2.351 178.931 176.600 -0.034 0.000 0.989 402 E CA 1.186 57.641 56.400 0.092 0.000 0.800 402 E CB -0.325 29.440 29.700 0.109 0.000 0.746 402 E HN 0.492 nan 8.360 nan 0.000 0.452 403 R N 0.819 121.300 120.500 -0.033 0.000 2.082 403 R HA -0.180 4.164 4.340 0.007 0.000 0.234 403 R C 1.776 178.001 176.300 -0.125 0.000 1.136 403 R CA 2.196 58.221 56.100 -0.124 0.000 0.935 403 R CB -0.092 30.201 30.300 -0.013 0.000 0.842 403 R HN 0.008 nan 8.270 nan 0.000 0.430 404 D N -0.305 120.073 120.400 -0.036 0.000 2.084 404 D HA -0.164 4.480 4.640 0.007 0.000 0.194 404 D C 1.912 178.182 176.300 -0.051 0.000 0.990 404 D CA 1.640 55.627 54.000 -0.021 0.000 0.826 404 D CB -0.584 40.186 40.800 -0.050 0.000 0.971 404 D HN 0.200 nan 8.370 nan 0.000 0.453 405 S N 0.142 115.753 115.700 -0.148 0.000 2.365 405 S HA -0.232 4.242 4.470 0.007 0.000 0.225 405 S C 1.723 176.322 174.600 -0.002 0.000 1.039 405 S CA 1.797 59.941 58.200 -0.093 0.000 1.033 405 S CB -0.456 62.634 63.200 -0.184 0.000 0.887 405 S HN 0.253 nan 8.310 nan 0.000 0.447 406 N N -1.229 117.434 118.700 -0.061 0.000 2.289 406 N HA -0.058 4.686 4.740 0.007 0.000 0.184 406 N C 1.467 176.948 175.510 -0.048 0.000 1.016 406 N CA 1.483 54.506 53.050 -0.045 0.000 0.872 406 N CB -0.187 38.219 38.487 -0.135 0.000 0.973 406 N HN 0.557 nan 8.380 nan 0.000 0.433 407 Y N -0.576 119.703 120.300 -0.035 0.000 2.243 407 Y HA -0.067 4.487 4.550 0.007 0.000 0.293 407 Y C 1.888 177.732 175.900 -0.094 0.000 1.124 407 Y CA 0.806 58.852 58.100 -0.090 0.000 1.159 407 Y CB -0.016 38.327 38.460 -0.196 0.000 1.008 407 Y HN 0.215 nan 8.280 nan 0.000 0.527 408 H N -0.587 118.559 119.070 0.128 0.000 2.521 408 H HA -0.133 4.427 4.556 0.007 0.000 0.286 408 H C 2.006 177.360 175.328 0.044 0.000 1.034 408 H CA 1.040 57.123 56.048 0.058 0.000 1.278 408 H CB 0.146 29.914 29.762 0.009 0.000 1.386 408 H HN 0.300 nan 8.280 nan 0.000 0.567 409 L N -0.402 120.911 121.223 0.150 0.000 2.049 409 L HA -0.126 4.218 4.340 0.007 0.000 0.203 409 L C 1.575 178.492 176.870 0.078 0.000 1.074 409 L CA 0.637 55.533 54.840 0.094 0.000 0.749 409 L CB -0.081 42.022 42.059 0.074 0.000 0.907 409 L HN 0.179 nan 8.230 nan 0.000 0.439 410 L N -0.496 120.783 121.223 0.094 0.000 2.043 410 L HA -0.275 4.069 4.340 0.007 0.000 0.212 410 L C 2.494 179.407 176.870 0.072 0.000 1.075 410 L CA 1.971 56.862 54.840 0.085 0.000 0.752 410 L CB -0.957 41.184 42.059 0.137 0.000 0.891 410 L HN 0.423 nan 8.230 nan 0.000 0.432 411 M N -1.731 117.923 119.600 0.090 0.000 2.374 411 M HA -0.094 4.390 4.480 0.007 0.000 0.264 411 M C 2.298 178.629 176.300 0.052 0.000 1.067 411 M CA 1.166 56.508 55.300 0.069 0.000 1.103 411 M CB -0.311 32.343 32.600 0.090 0.000 1.402 411 M HN 0.087 nan 8.290 nan 0.000 0.444 412 S N -0.861 114.872 115.700 0.055 0.000 2.387 412 S HA -0.084 4.390 4.470 0.007 0.000 0.226 412 S C 1.880 176.481 174.600 0.001 0.000 1.026 412 S CA 1.348 59.565 58.200 0.028 0.000 0.972 412 S CB -0.546 62.672 63.200 0.030 0.000 0.814 412 S HN 0.574 nan 8.310 nan 0.000 0.477 413 V N 0.725 120.639 119.914 -0.001 0.000 2.488 413 V HA -0.086 4.038 4.120 0.007 0.000 0.246 413 V C 2.076 178.147 176.094 -0.039 0.000 1.046 413 V CA 1.964 64.249 62.300 -0.025 0.000 1.053 413 V CB -0.740 31.070 31.823 -0.022 0.000 0.679 413 V HN 0.505 nan 8.190 nan 0.000 0.458 414 Q N 0.293 120.082 119.800 -0.018 0.000 2.030 414 Q HA -0.274 4.070 4.340 0.007 0.000 0.204 414 Q C 2.276 178.249 176.000 -0.044 0.000 0.986 414 Q CA 2.694 58.483 55.803 -0.024 0.000 0.843 414 Q CB -0.281 28.457 28.738 -0.000 0.000 0.904 414 Q HN 0.820 nan 8.270 nan 0.000 0.420 415 E N -0.403 119.779 120.200 -0.030 0.000 2.204 415 E HA -0.105 4.249 4.350 0.007 0.000 0.194 415 E C 2.096 178.656 176.600 -0.066 0.000 0.989 415 E CA 1.003 57.381 56.400 -0.037 0.000 0.824 415 E CB 0.125 29.815 29.700 -0.016 0.000 0.756 415 E HN 0.270 nan 8.360 nan 0.000 0.477 416 S N 0.837 116.492 115.700 -0.076 0.000 2.387 416 S HA -0.040 4.434 4.470 0.007 0.000 0.226 416 S C 1.972 176.456 174.600 -0.194 0.000 1.026 416 S CA 0.555 58.693 58.200 -0.104 0.000 0.972 416 S CB -0.009 63.141 63.200 -0.083 0.000 0.814 416 S HN 0.193 nan 8.310 nan 0.000 0.477 417 L N 1.201 122.287 121.223 -0.228 0.000 2.027 417 L HA -0.094 4.250 4.340 0.007 0.000 0.206 417 L C 2.472 179.090 176.870 -0.420 0.000 1.074 417 L CA 1.319 55.905 54.840 -0.423 0.000 0.745 417 L CB -0.620 41.259 42.059 -0.300 0.000 0.898 417 L HN 0.331 nan 8.230 nan 0.000 0.433 418 E N -0.148 119.936 120.200 -0.194 0.000 2.110 418 E HA -0.258 4.096 4.350 0.007 0.000 0.193 418 E C 2.224 178.774 176.600 -0.083 0.000 0.988 418 E CA 0.870 57.211 56.400 -0.099 0.000 0.804 418 E CB -0.125 29.546 29.700 -0.047 0.000 0.745 418 E HN 0.303 nan 8.360 nan 0.000 0.458 419 R N 1.017 121.456 120.500 -0.102 0.000 2.096 419 R HA -0.159 4.185 4.340 0.007 0.000 0.235 419 R C 2.119 178.386 176.300 -0.055 0.000 1.127 419 R CA 1.133 57.195 56.100 -0.063 0.000 0.968 419 R CB 0.160 30.424 30.300 -0.061 0.000 0.861 419 R HN -0.099 nan 8.270 nan 0.000 0.440 420 K N 0.439 120.745 120.400 -0.157 0.000 2.007 420 K HA -0.050 4.274 4.320 0.007 0.000 0.206 420 K C 0.618 177.365 176.600 0.245 0.000 1.047 420 K CA 1.271 57.509 56.287 -0.081 0.000 0.937 420 K CB -0.049 32.193 32.500 -0.430 0.000 0.718 420 K HN 0.210 nan 8.250 nan 0.000 0.438 421 F N 1.241 121.199 119.950 0.014 0.000 2.753 421 F HA 0.224 4.755 4.527 0.007 0.000 0.314 421 F C 1.605 177.416 175.800 0.019 0.000 1.215 421 F CA -0.819 57.193 58.000 0.019 0.000 1.243 421 F CB -0.188 38.823 39.000 0.018 0.000 1.400 421 F HN 0.076 nan 8.300 nan 0.000 0.548 422 G N 1.877 110.783 108.800 0.178 0.000 4.008 422 G HA2 -0.362 3.602 3.960 0.007 0.000 0.263 422 G HA3 -0.362 3.602 3.960 0.007 0.000 0.263 422 G C 1.472 176.412 174.900 0.066 0.000 0.863 422 G CA 1.034 46.191 45.100 0.094 0.000 0.744 422 G HN 0.295 nan 8.290 nan 0.000 1.443 423 K N -0.655 119.772 120.400 0.044 0.000 2.007 423 K HA 0.058 4.382 4.320 0.007 0.000 0.206 423 K C 2.013 178.524 176.600 -0.148 0.000 1.047 423 K CA 1.121 57.368 56.287 -0.067 0.000 0.937 423 K CB -0.288 32.159 32.500 -0.089 0.000 0.718 423 K HN 0.533 nan 8.250 nan 0.000 0.438 424 H N -0.895 118.202 119.070 0.044 0.000 2.727 424 H HA 0.233 4.793 4.556 0.007 0.000 0.312 424 H C 0.750 176.103 175.328 0.042 0.000 1.204 424 H CA 0.449 56.517 56.048 0.034 0.000 1.122 424 H CB 0.142 29.915 29.762 0.018 0.000 1.453 424 H HN 0.334 nan 8.280 nan 0.000 0.514 425 G N -1.085 107.785 108.800 0.115 0.000 2.692 425 G HA2 0.348 4.312 3.960 0.007 0.000 0.201 425 G HA3 0.348 4.312 3.960 0.007 0.000 0.201 425 G C 0.899 175.847 174.900 0.081 0.000 1.063 425 G CA 0.391 45.566 45.100 0.126 0.000 0.790 425 G HN 0.677 nan 8.290 nan 0.000 0.599 426 G N -0.516 108.305 108.800 0.036 0.000 2.578 426 G HA2 -0.095 3.869 3.960 0.007 0.000 0.232 426 G HA3 -0.095 3.869 3.960 0.007 0.000 0.232 426 G C -0.212 174.691 174.900 0.005 0.000 1.176 426 G CA 0.109 45.205 45.100 -0.007 0.000 0.968 426 G HN 0.683 nan 8.290 nan 0.000 0.583 427 T N 1.108 115.664 114.554 0.004 0.000 2.867 427 T HA 0.638 4.992 4.350 0.007 0.000 0.282 427 T C 0.261 174.972 174.700 0.019 0.000 1.000 427 T CA -0.225 61.878 62.100 0.005 0.000 1.042 427 T CB 0.610 69.476 68.868 -0.003 0.000 0.973 427 T HN 0.615 nan 8.240 nan 0.000 0.465 428 I N 6.092 126.672 120.570 0.016 0.000 2.555 428 I HA 0.281 4.455 4.170 0.007 0.000 0.275 428 I C -2.287 173.839 176.117 0.016 0.000 1.082 428 I CA -2.229 59.087 61.300 0.025 0.000 1.167 428 I CB 1.346 39.363 38.000 0.029 0.000 1.312 428 I HN 0.307 nan 8.210 nan 0.000 0.493 429 P HA 0.185 nan 4.420 nan 0.000 0.275 429 P C -0.453 176.863 177.300 0.026 0.000 1.276 429 P CA 0.012 63.122 63.100 0.017 0.000 0.782 429 P CB 0.845 32.554 31.700 0.015 0.000 0.851 430 I N 4.892 125.480 120.570 0.030 0.000 2.325 430 I HA 0.346 4.520 4.170 0.007 0.000 0.291 430 I C 0.527 176.686 176.117 0.069 0.000 1.019 430 I CA -0.626 60.699 61.300 0.041 0.000 1.302 430 I CB 1.232 39.252 38.000 0.034 0.000 1.401 430 I HN 0.118 nan 8.210 nan 0.000 0.485 431 V N 8.008 127.970 119.914 0.080 0.000 2.851 431 V HA 0.389 4.513 4.120 0.007 0.000 0.307 431 V C -2.236 173.940 176.094 0.138 0.000 1.129 431 V CA -1.391 60.977 62.300 0.114 0.000 0.932 431 V CB 2.841 34.712 31.823 0.079 0.000 1.024 431 V HN 0.620 nan 8.190 nan 0.000 0.426 432 P HA 0.231 nan 4.420 nan 0.000 0.266 432 P C -0.001 177.411 177.300 0.188 0.000 1.195 432 P CA 0.074 63.343 63.100 0.282 0.000 0.768 432 P CB 0.250 32.133 31.700 0.304 0.000 0.838 433 T N -0.806 113.857 114.554 0.182 0.000 2.734 433 T HA 0.218 4.572 4.350 0.007 0.000 0.314 433 T C 1.419 176.196 174.700 0.128 0.000 1.057 433 T CA -0.047 62.129 62.100 0.127 0.000 1.047 433 T CB 0.370 69.301 68.868 0.104 0.000 0.991 433 T HN 0.348 nan 8.240 nan 0.000 0.540 434 A N 0.864 123.735 122.820 0.086 0.000 1.940 434 A HA -0.083 4.241 4.320 0.007 0.000 0.219 434 A C 2.192 179.816 177.584 0.068 0.000 1.176 434 A CA 1.801 53.877 52.037 0.064 0.000 0.631 434 A CB -0.989 18.040 19.000 0.048 0.000 0.814 434 A HN 0.926 nan 8.150 nan 0.000 0.446 435 E N -0.923 119.331 120.200 0.091 0.000 2.047 435 E HA -0.115 4.239 4.350 0.007 0.000 0.191 435 E C 1.635 178.316 176.600 0.135 0.000 0.987 435 E CA 1.192 57.651 56.400 0.098 0.000 0.799 435 E CB -0.529 29.234 29.700 0.105 0.000 0.752 435 E HN 0.590 nan 8.360 nan 0.000 0.449 436 F N 1.727 121.680 119.950 0.004 0.000 2.269 436 F HA -0.174 4.357 4.527 0.007 0.000 0.301 436 F C 2.104 177.889 175.800 -0.025 0.000 1.082 436 F CA 1.205 59.199 58.000 -0.011 0.000 1.360 436 F CB -0.054 38.937 39.000 -0.015 0.000 1.041 436 F HN -0.046 nan 8.300 nan 0.000 0.512 437 Q N 0.521 120.294 119.800 -0.045 0.000 2.096 437 Q HA -0.226 4.118 4.340 0.007 0.000 0.204 437 Q C 1.880 177.772 176.000 -0.180 0.000 0.982 437 Q CA 2.062 57.790 55.803 -0.125 0.000 0.850 437 Q CB -0.685 28.047 28.738 -0.011 0.000 0.901 437 Q HN 0.414 nan 8.270 nan 0.000 0.422 438 D N -0.318 120.015 120.400 -0.111 0.000 2.123 438 D HA -0.139 4.505 4.640 0.007 0.000 0.196 438 D C 1.531 177.736 176.300 -0.159 0.000 0.992 438 D CA 1.120 55.058 54.000 -0.104 0.000 0.833 438 D CB -0.007 40.767 40.800 -0.042 0.000 0.954 438 D HN 0.189 nan 8.370 nan 0.000 0.455 439 R N -0.262 120.113 120.500 -0.210 0.000 2.310 439 R HA 0.146 4.490 4.340 0.007 0.000 0.202 439 R C 1.646 177.708 176.300 -0.398 0.000 0.933 439 R CA -0.216 55.756 56.100 -0.213 0.000 1.054 439 R CB 0.085 30.332 30.300 -0.088 0.000 0.985 439 R HN 0.115 nan 8.270 nan 0.000 0.489 440 I N 0.761 120.993 120.570 -0.564 0.000 2.315 440 I HA -0.279 3.895 4.170 0.007 0.000 0.251 440 I C 1.296 177.187 176.117 -0.376 0.000 1.125 440 I CA 1.657 62.540 61.300 -0.696 0.000 1.392 440 I CB 0.058 37.681 38.000 -0.629 0.000 1.065 440 I HN -0.022 nan 8.210 nan 0.000 0.424 441 S N 0.377 115.955 115.700 -0.204 0.000 2.556 441 S HA 0.459 4.933 4.470 0.007 0.000 0.216 441 S C 0.718 175.401 174.600 0.138 0.000 0.970 441 S CA 0.415 58.605 58.200 -0.017 0.000 0.912 441 S CB -0.592 62.594 63.200 -0.023 0.000 0.790 441 S HN 0.853 nan 8.310 nan 0.000 0.504 442 G N 1.420 110.250 108.800 0.051 0.000 2.829 442 G HA2 0.079 4.043 3.960 0.007 0.000 0.628 442 G HA3 0.079 4.043 3.960 0.007 0.000 0.628 442 G C -0.182 174.838 174.900 0.200 0.000 1.412 442 G CA -0.777 44.393 45.100 0.116 0.000 0.864 442 G HN 0.727 nan 8.290 nan 0.000 0.544 443 A N 0.094 123.027 122.820 0.187 0.000 2.407 443 A HA 0.783 5.107 4.320 0.007 0.000 0.248 443 A C 1.067 178.848 177.584 0.330 0.000 1.082 443 A CA 1.232 53.366 52.037 0.162 0.000 0.785 443 A CB 0.330 19.350 19.000 0.033 0.000 1.020 443 A HN 2.493 nan 8.150 nan 0.000 0.489 444 S N 0.130 115.960 115.700 0.217 0.000 2.766 444 S HA 0.383 4.857 4.470 0.007 0.000 0.307 444 S C 0.907 175.515 174.600 0.012 0.000 1.121 444 S CA 0.145 58.515 58.200 0.283 0.000 0.980 444 S CB 1.101 64.435 63.200 0.224 0.000 1.159 444 S HN 0.833 nan 8.310 nan 0.000 0.546 445 E N 0.834 121.055 120.200 0.035 0.000 2.147 445 E HA -0.288 4.066 4.350 0.007 0.000 0.199 445 E C 1.815 178.275 176.600 -0.234 0.000 1.005 445 E CA 1.620 57.967 56.400 -0.088 0.000 0.810 445 E CB -0.209 29.503 29.700 0.020 0.000 0.736 445 E HN 0.716 nan 8.360 nan 0.000 0.460 446 K N 0.069 120.272 120.400 -0.328 0.000 2.148 446 K HA -0.156 4.168 4.320 0.007 0.000 0.204 446 K C 1.544 177.785 176.600 -0.598 0.000 1.050 446 K CA 1.636 57.520 56.287 -0.671 0.000 0.942 446 K CB 0.076 32.044 32.500 -0.887 0.000 0.724 446 K HN 0.132 nan 8.250 nan 0.000 0.446 447 D N 1.157 121.356 120.400 -0.335 0.000 2.097 447 D HA -0.144 4.500 4.640 0.007 0.000 0.197 447 D C 1.985 178.145 176.300 -0.233 0.000 0.984 447 D CA 0.919 54.792 54.000 -0.211 0.000 0.826 447 D CB -0.087 40.642 40.800 -0.119 0.000 0.973 447 D HN 0.183 nan 8.370 nan 0.000 0.460 448 I N 1.182 121.528 120.570 -0.373 0.000 2.208 448 I HA -0.185 3.989 4.170 0.007 0.000 0.245 448 I C 2.592 178.493 176.117 -0.359 0.000 1.097 448 I CA 0.667 61.666 61.300 -0.502 0.000 1.363 448 I CB -1.243 36.226 38.000 -0.885 0.000 1.051 448 I HN -0.098 nan 8.210 nan 0.000 0.413 449 V N 0.392 120.160 119.914 -0.245 0.000 2.358 449 V HA -0.264 3.860 4.120 0.007 0.000 0.246 449 V C 2.441 178.658 176.094 0.204 0.000 1.047 449 V CA 1.738 64.063 62.300 0.041 0.000 1.035 449 V CB -0.904 30.963 31.823 0.073 0.000 0.658 449 V HN 0.461 nan 8.190 nan 0.000 0.452 450 H N 0.253 119.348 119.070 0.041 0.000 2.333 450 H HA -0.099 4.461 4.556 0.007 0.000 0.302 450 H C 2.536 177.891 175.328 0.045 0.000 1.075 450 H CA 1.416 57.504 56.048 0.067 0.000 1.348 450 H CB 0.023 29.821 29.762 0.061 0.000 1.393 450 H HN 0.558 nan 8.280 nan 0.000 0.509 451 S N 0.299 116.078 115.700 0.132 0.000 2.357 451 S HA -0.091 4.383 4.470 0.007 0.000 0.221 451 S C 2.477 177.126 174.600 0.082 0.000 1.031 451 S CA 0.635 58.881 58.200 0.076 0.000 0.982 451 S CB -1.013 62.206 63.200 0.032 0.000 0.853 451 S HN 0.520 nan 8.310 nan 0.000 0.458 452 G N 2.711 111.529 108.800 0.030 0.000 2.649 452 G HA2 -0.294 3.670 3.960 0.007 0.000 0.220 452 G HA3 -0.294 3.670 3.960 0.007 0.000 0.220 452 G C 1.406 176.511 174.900 0.342 0.000 1.189 452 G CA 1.467 46.636 45.100 0.116 0.000 0.777 452 G HN 0.491 nan 8.290 nan 0.000 0.602 453 L N 1.187 122.604 121.223 0.324 0.000 2.046 453 L HA 0.196 4.540 4.340 0.007 0.000 0.208 453 L C 3.108 179.939 176.870 -0.065 0.000 1.077 453 L CA 2.304 57.236 54.840 0.153 0.000 0.747 453 L CB -0.682 41.447 42.059 0.117 0.000 0.896 453 L HN 0.264 nan 8.230 nan 0.000 0.432 454 A N -0.990 121.714 122.820 -0.194 0.000 1.883 454 A HA -0.313 4.011 4.320 0.007 0.000 0.217 454 A C 2.329 179.834 177.584 -0.132 0.000 1.186 454 A CA 1.934 53.704 52.037 -0.444 0.000 0.624 454 A CB -1.395 17.438 19.000 -0.278 0.000 0.822 454 A HN 0.677 nan 8.150 nan 0.000 0.444 455 Y N 1.222 121.474 120.300 -0.080 0.000 2.151 455 Y HA -0.256 4.298 4.550 0.007 0.000 0.284 455 Y C 2.840 178.741 175.900 0.002 0.000 1.166 455 Y CA 2.730 60.817 58.100 -0.020 0.000 1.163 455 Y CB -0.460 38.007 38.460 0.010 0.000 0.974 455 Y HN 0.405 nan 8.280 nan 0.000 0.511 456 T N -1.747 112.859 114.554 0.088 0.000 3.014 456 T HA -0.087 4.267 4.350 0.007 0.000 0.263 456 T C 1.739 176.413 174.700 -0.043 0.000 1.078 456 T CA 1.107 63.210 62.100 0.004 0.000 1.135 456 T CB -0.197 68.769 68.868 0.164 0.000 0.895 456 T HN 0.275 nan 8.240 nan 0.000 0.480 457 M N 1.108 120.677 119.600 -0.053 0.000 2.254 457 M HA 0.125 4.609 4.480 0.007 0.000 0.265 457 M C 2.331 178.677 176.300 0.077 0.000 1.066 457 M CA 1.129 56.437 55.300 0.015 0.000 1.123 457 M CB -0.967 31.605 32.600 -0.046 0.000 1.388 457 M HN 0.435 nan 8.290 nan 0.000 0.425 458 E N 0.857 121.014 120.200 -0.071 0.000 2.016 458 E HA -0.186 4.168 4.350 0.007 0.000 0.190 458 E C 2.120 178.622 176.600 -0.163 0.000 0.985 458 E CA 1.082 57.414 56.400 -0.114 0.000 0.802 458 E CB -0.173 29.443 29.700 -0.139 0.000 0.762 458 E HN 0.428 nan 8.360 nan 0.000 0.448 459 R N 0.204 120.539 120.500 -0.275 0.000 2.113 459 R HA -0.127 4.217 4.340 0.007 0.000 0.244 459 R C 2.443 178.662 176.300 -0.135 0.000 1.142 459 R CA 2.120 58.055 56.100 -0.276 0.000 0.953 459 R CB -0.311 29.704 30.300 -0.474 0.000 0.860 459 R HN 0.016 nan 8.270 nan 0.000 0.438 460 S N -0.266 115.405 115.700 -0.047 0.000 2.428 460 S HA -0.007 4.467 4.470 0.007 0.000 0.230 460 S C 1.782 176.322 174.600 -0.099 0.000 1.014 460 S CA 0.820 59.039 58.200 0.031 0.000 0.957 460 S CB 0.062 63.398 63.200 0.226 0.000 0.784 460 S HN 0.585 nan 8.310 nan 0.000 0.499 461 A N 1.846 124.574 122.820 -0.153 0.000 1.930 461 A HA -0.037 4.287 4.320 0.007 0.000 0.217 461 A C 2.098 179.490 177.584 -0.321 0.000 1.175 461 A CA 1.003 52.791 52.037 -0.415 0.000 0.627 461 A CB -0.361 18.392 19.000 -0.411 0.000 0.815 461 A HN 0.392 nan 8.150 nan 0.000 0.443 462 R N -0.623 119.741 120.500 -0.225 0.000 2.115 462 R HA -0.116 4.228 4.340 0.007 0.000 0.230 462 R C 2.356 178.597 176.300 -0.098 0.000 1.111 462 R CA 1.526 57.529 56.100 -0.161 0.000 0.976 462 R CB -0.249 29.971 30.300 -0.133 0.000 0.870 462 R HN 0.666 nan 8.270 nan 0.000 0.445 463 Q N 0.175 119.922 119.800 -0.087 0.000 2.167 463 Q HA -0.072 4.272 4.340 0.007 0.000 0.202 463 Q C 2.040 178.018 176.000 -0.036 0.000 0.970 463 Q CA 1.045 56.821 55.803 -0.045 0.000 0.855 463 Q CB 0.091 28.810 28.738 -0.031 0.000 0.911 463 Q HN 0.377 nan 8.270 nan 0.000 0.438 464 I N 0.020 120.546 120.570 -0.074 0.000 2.193 464 I HA -0.285 3.889 4.170 0.007 0.000 0.240 464 I C 2.269 178.401 176.117 0.025 0.000 1.084 464 I CA 1.012 62.283 61.300 -0.049 0.000 1.365 464 I CB -0.139 37.788 38.000 -0.123 0.000 1.064 464 I HN 0.272 nan 8.210 nan 0.000 0.410 465 M N -0.051 119.571 119.600 0.037 0.000 2.082 465 M HA -0.301 4.183 4.480 0.007 0.000 0.258 465 M C 2.504 178.861 176.300 0.095 0.000 1.071 465 M CA 1.937 57.313 55.300 0.128 0.000 1.103 465 M CB -0.616 32.027 32.600 0.072 0.000 1.307 465 M HN 0.119 nan 8.290 nan 0.000 0.409 466 R N -0.478 120.043 120.500 0.035 0.000 2.139 466 R HA -0.161 4.183 4.340 0.007 0.000 0.243 466 R C 1.778 178.112 176.300 0.058 0.000 1.145 466 R CA 1.937 58.054 56.100 0.028 0.000 0.976 466 R CB -0.248 30.054 30.300 0.004 0.000 0.866 466 R HN 0.327 nan 8.270 nan 0.000 0.449 467 T N -0.355 114.248 114.554 0.082 0.000 2.978 467 T HA 0.105 4.459 4.350 0.007 0.000 0.262 467 T C 1.528 176.350 174.700 0.204 0.000 1.063 467 T CA 0.875 63.067 62.100 0.153 0.000 1.140 467 T CB 0.118 69.051 68.868 0.109 0.000 0.886 467 T HN 0.443 nan 8.240 nan 0.000 0.470 468 A N 0.731 123.636 122.820 0.142 0.000 1.930 468 A HA 0.103 4.427 4.320 0.007 0.000 0.215 468 A C 2.158 179.820 177.584 0.131 0.000 1.176 468 A CA 1.099 53.223 52.037 0.145 0.000 0.632 468 A CB -0.489 18.602 19.000 0.153 0.000 0.819 468 A HN 0.384 nan 8.150 nan 0.000 0.445 469 M N -0.254 119.405 119.600 0.099 0.000 2.175 469 M HA -0.086 4.397 4.480 0.007 0.000 0.264 469 M C 2.098 178.404 176.300 0.010 0.000 1.063 469 M CA 1.838 57.160 55.300 0.037 0.000 1.119 469 M CB -0.167 32.438 32.600 0.008 0.000 1.377 469 M HN 0.479 nan 8.290 nan 0.000 0.415 470 K N -0.650 119.754 120.400 0.007 0.000 2.097 470 K HA -0.174 4.150 4.320 0.007 0.000 0.206 470 K C 0.387 176.850 176.600 -0.229 0.000 1.049 470 K CA 1.431 57.641 56.287 -0.128 0.000 0.933 470 K CB -0.015 32.381 32.500 -0.172 0.000 0.717 470 K HN 0.357 nan 8.250 nan 0.000 0.442 471 Y N 1.574 121.865 120.300 -0.015 0.000 2.708 471 Y HA 0.242 4.796 4.550 0.006 0.000 0.287 471 Y C -0.461 175.430 175.900 -0.015 0.000 1.145 471 Y CA -0.727 57.362 58.100 -0.019 0.000 1.249 471 Y CB 0.062 38.507 38.460 -0.025 0.000 1.152 471 Y HN 0.078 nan 8.280 nan 0.000 0.532 472 N N 1.377 120.130 118.700 0.089 0.000 2.678 472 N HA -0.234 4.510 4.740 0.007 0.000 0.268 472 N C 0.413 175.963 175.510 0.067 0.000 1.010 472 N CA 0.731 53.814 53.050 0.054 0.000 0.784 472 N CB -0.905 37.597 38.487 0.026 0.000 0.905 472 N HN 0.546 nan 8.380 nan 0.000 0.552 473 L N -0.816 120.456 121.223 0.082 0.000 2.513 473 L HA 0.096 4.440 4.340 0.007 0.000 0.222 473 L C 1.942 178.848 176.870 0.060 0.000 1.096 473 L CA 0.724 55.602 54.840 0.063 0.000 0.857 473 L CB -0.156 41.939 42.059 0.060 0.000 1.026 473 L HN 0.622 nan 8.230 nan 0.000 0.469 474 G N 1.178 110.023 108.800 0.074 0.000 2.602 474 G HA2 -0.376 3.588 3.960 0.007 0.000 0.310 474 G HA3 -0.376 3.588 3.960 0.007 0.000 0.310 474 G C 0.599 175.587 174.900 0.145 0.000 1.183 474 G CA 0.449 45.599 45.100 0.082 0.000 0.979 474 G HN 0.177 nan 8.290 nan 0.000 0.545 475 L N 1.452 122.734 121.223 0.098 0.000 2.628 475 L HA 0.245 4.589 4.340 0.007 0.000 0.229 475 L C 0.844 177.712 176.870 -0.003 0.000 1.137 475 L CA 0.307 55.193 54.840 0.076 0.000 0.909 475 L CB 0.158 42.254 42.059 0.062 0.000 1.137 475 L HN 0.424 nan 8.230 nan 0.000 0.470 476 D N 0.808 121.209 120.400 0.002 0.000 2.713 476 D HA 0.078 4.722 4.640 0.007 0.000 0.229 476 D C 1.336 177.597 176.300 -0.065 0.000 1.136 476 D CA 0.085 54.064 54.000 -0.036 0.000 1.010 476 D CB 0.173 40.959 40.800 -0.023 0.000 1.084 476 D HN 0.169 nan 8.370 nan 0.000 0.495 477 L N 0.964 122.116 121.223 -0.119 0.000 2.201 477 L HA -0.061 4.283 4.340 0.007 0.000 0.212 477 L C 2.480 179.274 176.870 -0.127 0.000 1.105 477 L CA 0.489 55.235 54.840 -0.158 0.000 0.775 477 L CB -0.237 41.624 42.059 -0.330 0.000 0.913 477 L HN 0.265 nan 8.230 nan 0.000 0.440 478 R N 0.742 121.164 120.500 -0.131 0.000 2.070 478 R HA -0.196 4.148 4.340 0.007 0.000 0.233 478 R C 2.405 178.704 176.300 -0.001 0.000 1.137 478 R CA 2.229 58.271 56.100 -0.097 0.000 0.945 478 R CB -0.467 29.683 30.300 -0.251 0.000 0.845 478 R HN 0.400 nan 8.270 nan 0.000 0.430 479 T N -2.159 112.351 114.554 -0.072 0.000 2.995 479 T HA 0.110 4.464 4.350 0.007 0.000 0.269 479 T C 1.901 176.563 174.700 -0.063 0.000 1.091 479 T CA 0.778 62.836 62.100 -0.070 0.000 1.128 479 T CB -0.087 68.709 68.868 -0.119 0.000 0.891 479 T HN 0.364 nan 8.240 nan 0.000 0.492 480 A N 1.607 124.392 122.820 -0.058 0.000 1.898 480 A HA 0.419 4.743 4.320 0.007 0.000 0.216 480 A C 2.822 180.376 177.584 -0.051 0.000 1.181 480 A CA 1.613 53.616 52.037 -0.057 0.000 0.620 480 A CB -1.373 17.613 19.000 -0.023 0.000 0.819 480 A HN 0.741 nan 8.150 nan 0.000 0.442 481 A N -1.199 121.597 122.820 -0.041 0.000 1.858 481 A HA -0.084 4.240 4.320 0.007 0.000 0.216 481 A C 2.080 179.608 177.584 -0.093 0.000 1.190 481 A CA 1.570 53.569 52.037 -0.062 0.000 0.617 481 A CB -0.928 18.030 19.000 -0.070 0.000 0.827 481 A HN 0.551 nan 8.150 nan 0.000 0.443 482 Y N -0.155 120.062 120.300 -0.140 0.000 2.165 482 Y HA -0.210 4.344 4.550 0.006 0.000 0.286 482 Y C 2.652 178.398 175.900 -0.257 0.000 1.155 482 Y CA 1.619 59.591 58.100 -0.213 0.000 1.164 482 Y CB -0.594 37.709 38.460 -0.262 0.000 0.978 482 Y HN 0.100 nan 8.280 nan 0.000 0.513 483 V N 0.520 120.376 119.914 -0.097 0.000 2.287 483 V HA -0.350 3.774 4.120 0.007 0.000 0.248 483 V C 1.964 177.986 176.094 -0.119 0.000 1.053 483 V CA 2.153 64.346 62.300 -0.179 0.000 1.027 483 V CB -0.605 31.069 31.823 -0.249 0.000 0.646 483 V HN 0.480 nan 8.190 nan 0.000 0.447 484 N N 0.543 119.200 118.700 -0.073 0.000 2.084 484 N HA -0.143 4.601 4.740 0.007 0.000 0.190 484 N C 1.905 177.408 175.510 -0.012 0.000 1.030 484 N CA 1.786 54.820 53.050 -0.028 0.000 0.849 484 N CB -0.750 37.727 38.487 -0.016 0.000 1.012 484 N HN 0.486 nan 8.380 nan 0.000 0.423 485 A N 1.664 124.464 122.820 -0.034 0.000 1.859 485 A HA -0.145 4.179 4.320 0.007 0.000 0.217 485 A C 2.385 180.000 177.584 0.050 0.000 1.198 485 A CA 1.318 53.365 52.037 0.018 0.000 0.629 485 A CB -0.948 18.036 19.000 -0.028 0.000 0.830 485 A HN 0.236 nan 8.150 nan 0.000 0.446 486 I N -0.878 119.662 120.570 -0.050 0.000 2.091 486 I HA -0.327 3.847 4.170 0.007 0.000 0.239 486 I C 2.618 178.771 176.117 0.060 0.000 1.061 486 I CA 2.104 63.378 61.300 -0.043 0.000 1.317 486 I CB -0.511 37.319 38.000 -0.283 0.000 1.031 486 I HN 0.535 nan 8.210 nan 0.000 0.401 487 E N 1.062 121.270 120.200 0.013 0.000 2.130 487 E HA -0.276 4.078 4.350 0.007 0.000 0.196 487 E C 2.130 178.824 176.600 0.158 0.000 0.998 487 E CA 1.585 58.028 56.400 0.073 0.000 0.806 487 E CB 0.106 29.825 29.700 0.031 0.000 0.738 487 E HN 0.389 nan 8.360 nan 0.000 0.459 488 K N -0.455 120.022 120.400 0.127 0.000 2.031 488 K HA -0.078 4.246 4.320 0.007 0.000 0.205 488 K C 2.140 178.840 176.600 0.168 0.000 1.049 488 K CA 1.273 57.645 56.287 0.141 0.000 0.939 488 K CB 0.054 32.627 32.500 0.122 0.000 0.717 488 K HN 0.022 nan 8.250 nan 0.000 0.438 489 V N 1.162 121.172 119.914 0.159 0.000 2.307 489 V HA -0.224 3.900 4.120 0.007 0.000 0.245 489 V C 1.970 178.196 176.094 0.221 0.000 1.045 489 V CA 1.574 63.930 62.300 0.094 0.000 1.024 489 V CB -0.512 31.333 31.823 0.036 0.000 0.651 489 V HN 0.221 nan 8.190 nan 0.000 0.449 490 F N 1.423 121.434 119.950 0.103 0.000 2.120 490 F HA -0.277 4.252 4.527 0.004 0.000 0.300 490 F C 2.617 178.504 175.800 0.144 0.000 1.095 490 F CA 2.357 60.421 58.000 0.105 0.000 1.249 490 F CB -0.256 38.775 39.000 0.052 0.000 0.995 490 F HN -0.044 nan 8.300 nan 0.000 0.480 491 R N -0.169 120.443 120.500 0.187 0.000 2.120 491 R HA -0.121 4.223 4.340 0.007 0.000 0.234 491 R C 1.990 178.303 176.300 0.021 0.000 1.123 491 R CA 1.601 57.750 56.100 0.082 0.000 0.975 491 R CB -0.390 29.999 30.300 0.148 0.000 0.866 491 R HN 0.325 nan 8.270 nan 0.000 0.446 492 V N -0.137 119.828 119.914 0.085 0.000 2.379 492 V HA -0.216 3.908 4.120 0.007 0.000 0.245 492 V C 1.717 177.808 176.094 -0.005 0.000 1.044 492 V CA 1.560 63.902 62.300 0.070 0.000 1.036 492 V CB -0.598 31.323 31.823 0.163 0.000 0.664 492 V HN 0.306 nan 8.190 nan 0.000 0.453 493 Y N 0.626 120.864 120.300 -0.103 0.000 2.200 493 Y HA -0.166 4.388 4.550 0.006 0.000 0.290 493 Y C 2.585 178.367 175.900 -0.196 0.000 1.137 493 Y CA 1.840 59.866 58.100 -0.122 0.000 1.163 493 Y CB -0.565 37.812 38.460 -0.139 0.000 0.988 493 Y HN 0.284 nan 8.280 nan 0.000 0.518 494 N N 0.576 119.149 118.700 -0.212 0.000 2.025 494 N HA -0.226 4.518 4.740 0.007 0.000 0.194 494 N C 1.181 176.628 175.510 -0.105 0.000 1.044 494 N CA 1.620 54.500 53.050 -0.283 0.000 0.851 494 N CB -0.140 38.032 38.487 -0.525 0.000 1.036 494 N HN 0.431 nan 8.380 nan 0.000 0.422 495 E N -0.508 119.651 120.200 -0.068 0.000 2.511 495 E HA 0.033 4.387 4.350 0.007 0.000 0.196 495 E C 0.699 177.289 176.600 -0.016 0.000 1.066 495 E CA 0.048 56.434 56.400 -0.022 0.000 0.871 495 E CB 0.221 29.921 29.700 -0.001 0.000 0.863 495 E HN 0.409 nan 8.360 nan 0.000 0.520 496 A N -0.054 122.749 122.820 -0.028 0.000 2.387 496 A HA 0.386 4.710 4.320 0.007 0.000 0.234 496 A C 1.547 179.130 177.584 -0.002 0.000 1.253 496 A CA 0.403 52.425 52.037 -0.024 0.000 0.894 496 A CB -0.075 18.889 19.000 -0.062 0.000 0.963 496 A HN 0.252 nan 8.150 nan 0.000 0.508 497 G N -1.471 107.331 108.800 0.004 0.000 2.153 497 G HA2 -0.224 3.740 3.960 0.007 0.000 0.252 497 G HA3 -0.224 3.740 3.960 0.007 0.000 0.252 497 G C 1.012 175.932 174.900 0.034 0.000 0.994 497 G CA 0.538 45.651 45.100 0.022 0.000 0.698 497 G HN 1.278 nan 8.290 nan 0.000 0.521 498 V N -2.141 117.792 119.914 0.032 0.000 0.639 498 V HA -0.337 3.787 4.120 0.007 0.000 0.092 498 V C 1.239 177.368 176.094 0.058 0.000 1.425 498 V CA 3.532 65.877 62.300 0.075 0.000 3.259 498 V CB -1.544 30.332 31.823 0.088 0.000 0.513 498 V HN 2.085 nan 8.190 nan 0.000 0.516 499 T N -0.534 114.054 114.554 0.057 0.000 2.830 499 T HA 0.578 4.932 4.350 0.007 0.000 0.322 499 T C -1.310 173.434 174.700 0.073 0.000 1.501 499 T CA -0.034 62.102 62.100 0.059 0.000 1.036 499 T CB 1.375 70.202 68.868 -0.067 0.000 1.379 499 T HN 1.017 nan 8.240 nan 0.000 0.493 500 F N 2.340 122.293 119.950 0.005 0.000 2.651 500 F HA 0.493 5.024 4.527 0.008 0.000 0.347 500 F C 0.805 176.611 175.800 0.010 0.000 1.284 500 F CA -0.820 57.184 58.000 0.006 0.000 1.175 500 F CB -1.127 37.874 39.000 0.003 0.000 1.542 500 F HN 0.255 nan 8.300 nan 0.000 0.661 501 T N 0.000 114.521 114.554 -0.055 0.000 3.816 501 T HA 0.000 4.354 4.350 0.007 0.000 0.228 501 T CA 0.000 62.041 62.100 -0.097 0.000 1.349 501 T CB 0.000 68.841 68.868 -0.045 0.000 0.612 501 T HN 0.000 nan 8.240 nan 0.000 0.658