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_F 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 0.000 177.580 177.584 -0.006 0.000 1.274 1 A CA 0.000 52.033 52.037 -0.007 0.000 0.836 1 A CB 0.000 19.001 19.000 0.002 0.000 0.831 2 D N 0.939 121.333 120.400 -0.010 0.000 3.305 2 D HA 0.566 5.207 4.640 0.001 0.000 0.221 2 D C 1.599 177.894 176.300 -0.008 0.000 1.187 2 D CA 1.350 55.344 54.000 -0.009 0.000 1.276 2 D CB 0.556 41.348 40.800 -0.014 0.000 0.924 2 D HN 0.583 nan 8.370 nan 0.000 0.189 3 R N -1.557 118.937 120.500 -0.010 0.000 3.232 3 R HA 0.094 4.435 4.340 0.001 0.000 0.029 3 R C 1.324 177.618 176.300 -0.011 0.000 0.819 3 R CA -0.349 55.746 56.100 -0.009 0.000 3.071 3 R CB -0.123 30.172 30.300 -0.007 0.000 0.949 3 R HN 0.027 nan 8.270 nan 0.000 0.534 4 E N 1.526 121.717 120.200 -0.014 0.000 2.409 4 E HA -0.040 4.311 4.350 0.001 0.000 0.198 4 E C -0.656 175.932 176.600 -0.020 0.000 1.024 4 E CA 1.188 57.578 56.400 -0.017 0.000 0.861 4 E CB 0.087 29.776 29.700 -0.019 0.000 0.788 4 E HN 0.274 nan 8.360 nan 0.000 0.521 5 D N 0.034 120.422 120.400 -0.020 0.000 2.362 5 D HA 0.077 4.717 4.640 0.001 0.000 0.228 5 D C -1.775 174.512 176.300 -0.022 0.000 1.326 5 D CA -0.259 53.727 54.000 -0.023 0.000 0.927 5 D CB 0.287 41.070 40.800 -0.030 0.000 1.501 5 D HN -0.215 nan 8.370 nan 0.000 0.519 6 D N 3.336 123.725 120.400 -0.019 0.000 2.735 6 D HA 0.263 4.904 4.640 0.001 0.000 0.291 6 D C -2.316 173.977 176.300 -0.011 0.000 1.205 6 D CA -1.111 52.878 54.000 -0.019 0.000 0.777 6 D CB 1.046 41.839 40.800 -0.013 0.000 1.234 6 D HN 0.153 nan 8.370 nan 0.000 0.520 7 P HA 0.092 nan 4.420 nan 0.000 0.269 7 P C 0.125 177.443 177.300 0.031 0.000 1.215 7 P CA -0.406 62.691 63.100 -0.005 0.000 0.780 7 P CB 0.684 32.366 31.700 -0.030 0.000 0.898 8 N N 2.089 120.819 118.700 0.049 0.000 2.411 8 N HA -0.072 4.669 4.740 0.001 0.000 0.265 8 N C 0.869 176.487 175.510 0.180 0.000 1.266 8 N CA 0.059 53.173 53.050 0.106 0.000 0.889 8 N CB 0.070 38.611 38.487 0.092 0.000 1.069 8 N HN 0.453 nan 8.380 nan 0.000 0.476 9 F N 4.378 124.350 119.950 0.038 0.000 2.126 9 F HA -0.265 4.262 4.527 0.001 0.000 0.299 9 F C 1.712 177.548 175.800 0.060 0.000 1.096 9 F CA 0.811 58.837 58.000 0.043 0.000 1.255 9 F CB -0.075 38.968 39.000 0.072 0.000 0.997 9 F HN 0.605 nan 8.300 nan 0.000 0.479 10 F N 1.516 121.470 119.950 0.008 0.000 2.134 10 F HA -0.213 4.314 4.527 0.001 0.000 0.299 10 F C 2.219 177.983 175.800 -0.059 0.000 1.097 10 F CA 1.777 59.704 58.000 -0.121 0.000 1.264 10 F CB -0.310 38.631 39.000 -0.099 0.000 1.001 10 F HN -0.202 nan 8.300 nan 0.000 0.479 11 K N -0.016 120.302 120.400 -0.138 0.000 2.155 11 K HA -0.182 4.139 4.320 0.001 0.000 0.203 11 K C 2.127 178.567 176.600 -0.267 0.000 1.052 11 K CA 1.500 57.638 56.287 -0.248 0.000 0.948 11 K CB -0.301 32.156 32.500 -0.073 0.000 0.728 11 K HN 0.404 nan 8.250 nan 0.000 0.448 12 M N 0.970 120.461 119.600 -0.182 0.000 2.106 12 M HA -0.219 4.262 4.480 0.001 0.000 0.259 12 M C 1.794 177.732 176.300 -0.603 0.000 1.068 12 M CA 1.693 56.800 55.300 -0.321 0.000 1.100 12 M CB -0.028 32.510 32.600 -0.104 0.000 1.351 12 M HN -0.064 nan 8.290 nan 0.000 0.404 13 V N 0.397 120.113 119.914 -0.330 0.000 2.453 13 V HA -0.218 3.902 4.120 0.001 0.000 0.247 13 V C 2.074 178.046 176.094 -0.203 0.000 1.048 13 V CA 2.012 64.208 62.300 -0.173 0.000 1.049 13 V CB -0.797 31.027 31.823 0.002 0.000 0.672 13 V HN 0.529 nan 8.190 nan 0.000 0.457 14 E N 0.329 120.311 120.200 -0.364 0.000 2.085 14 E HA -0.186 4.164 4.350 0.001 0.000 0.194 14 E C 2.317 178.814 176.600 -0.171 0.000 0.994 14 E CA 1.256 57.490 56.400 -0.277 0.000 0.801 14 E CB -0.489 28.975 29.700 -0.393 0.000 0.743 14 E HN 0.650 nan 8.360 nan 0.000 0.453 15 G N 0.683 109.315 108.800 -0.280 0.000 2.491 15 G HA2 -0.278 3.683 3.960 0.001 0.000 0.218 15 G HA3 -0.278 3.683 3.960 0.001 0.000 0.218 15 G C 1.331 176.101 174.900 -0.218 0.000 1.180 15 G CA 0.863 45.805 45.100 -0.262 0.000 0.774 15 G HN 0.234 nan 8.290 nan 0.000 0.562 16 F N -0.413 119.371 119.950 -0.278 0.000 2.126 16 F HA -0.037 4.490 4.527 0.001 0.000 0.299 16 F C 2.349 177.681 175.800 -0.779 0.000 1.096 16 F CA 0.883 58.535 58.000 -0.580 0.000 1.255 16 F CB -0.355 38.150 39.000 -0.826 0.000 0.997 16 F HN 0.164 nan 8.300 nan 0.000 0.479 17 F N 1.421 121.047 119.950 -0.540 0.000 2.171 17 F HA -0.218 4.310 4.527 0.001 0.000 0.300 17 F C 2.024 177.670 175.800 -0.257 0.000 1.090 17 F CA 1.561 59.313 58.000 -0.413 0.000 1.293 17 F CB -0.369 38.477 39.000 -0.256 0.000 1.013 17 F HN -0.118 nan 8.300 nan 0.000 0.486 18 D N 0.123 120.514 120.400 -0.015 0.000 2.097 18 D HA -0.179 4.461 4.640 0.001 0.000 0.197 18 D C 2.231 178.438 176.300 -0.154 0.000 0.984 18 D CA 1.286 55.261 54.000 -0.042 0.000 0.826 18 D CB -0.499 40.295 40.800 -0.010 0.000 0.973 18 D HN 0.180 nan 8.370 nan 0.000 0.460 19 R N 0.993 121.402 120.500 -0.152 0.000 2.112 19 R HA -0.142 4.199 4.340 0.001 0.000 0.242 19 R C 2.233 178.410 176.300 -0.205 0.000 1.137 19 R CA 2.265 58.279 56.100 -0.144 0.000 0.944 19 R CB -1.061 29.177 30.300 -0.103 0.000 0.857 19 R HN 0.200 nan 8.270 nan 0.000 0.435 20 G N -0.623 108.004 108.800 -0.288 0.000 2.422 20 G HA2 -0.240 3.721 3.960 0.001 0.000 0.218 20 G HA3 -0.240 3.721 3.960 0.001 0.000 0.218 20 G C 1.596 176.272 174.900 -0.373 0.000 1.146 20 G CA 0.874 45.780 45.100 -0.323 0.000 0.769 20 G HN 0.546 nan 8.290 nan 0.000 0.547 21 A N 1.437 123.996 122.820 -0.436 0.000 1.883 21 A HA -0.091 4.229 4.320 0.001 0.000 0.217 21 A C 2.781 180.224 177.584 -0.234 0.000 1.186 21 A CA 2.842 54.660 52.037 -0.365 0.000 0.624 21 A CB -0.888 17.945 19.000 -0.280 0.000 0.822 21 A HN 0.792 nan 8.150 nan 0.000 0.444 22 S N -0.057 115.533 115.700 -0.182 0.000 2.382 22 S HA -0.114 4.356 4.470 0.001 0.000 0.228 22 S C 1.810 176.329 174.600 -0.134 0.000 1.027 22 S CA 1.304 59.428 58.200 -0.127 0.000 0.991 22 S CB -0.571 62.573 63.200 -0.093 0.000 0.823 22 S HN 0.367 nan 8.310 nan 0.000 0.469 23 I N 2.537 122.994 120.570 -0.188 0.000 2.208 23 I HA -0.102 4.069 4.170 0.001 0.000 0.245 23 I C 2.527 178.495 176.117 -0.248 0.000 1.097 23 I CA 1.422 62.582 61.300 -0.233 0.000 1.363 23 I CB -1.358 36.409 38.000 -0.388 0.000 1.051 23 I HN 0.418 nan 8.210 nan 0.000 0.413 24 V N -2.002 117.748 119.914 -0.274 0.000 3.471 24 V HA 0.070 4.190 4.120 0.001 0.000 0.258 24 V C 2.177 178.176 176.094 -0.157 0.000 1.192 24 V CA 0.621 62.793 62.300 -0.212 0.000 1.116 24 V CB -0.605 31.066 31.823 -0.254 0.000 0.792 24 V HN 0.321 nan 8.190 nan 0.000 0.459 25 E N 1.263 121.365 120.200 -0.165 0.000 2.169 25 E HA -0.346 4.004 4.350 0.001 0.000 0.202 25 E C 1.678 178.212 176.600 -0.111 0.000 1.016 25 E CA 2.208 58.516 56.400 -0.154 0.000 0.817 25 E CB -0.082 29.550 29.700 -0.113 0.000 0.736 25 E HN 0.671 nan 8.360 nan 0.000 0.462 26 D N 0.277 120.640 120.400 -0.060 0.000 2.078 26 D HA -0.174 4.467 4.640 0.001 0.000 0.193 26 D C 1.814 178.096 176.300 -0.029 0.000 0.990 26 D CA 1.192 55.175 54.000 -0.028 0.000 0.827 26 D CB -0.324 40.479 40.800 0.006 0.000 0.975 26 D HN 0.165 nan 8.370 nan 0.000 0.451 27 K N 0.421 120.815 120.400 -0.009 0.000 2.160 27 K HA -0.127 4.194 4.320 0.001 0.000 0.206 27 K C 2.181 178.749 176.600 -0.054 0.000 1.047 27 K CA 0.764 57.050 56.287 -0.003 0.000 0.930 27 K CB -0.098 32.433 32.500 0.053 0.000 0.720 27 K HN 0.125 nan 8.250 nan 0.000 0.450 28 L N 0.034 121.174 121.223 -0.140 0.000 2.072 28 L HA -0.137 4.204 4.340 0.001 0.000 0.205 28 L C 2.330 179.127 176.870 -0.123 0.000 1.079 28 L CA 0.608 55.302 54.840 -0.243 0.000 0.752 28 L CB -0.312 41.393 42.059 -0.589 0.000 0.906 28 L HN 0.012 nan 8.230 nan 0.000 0.436 29 V N 0.195 120.055 119.914 -0.090 0.000 2.295 29 V HA -0.286 3.835 4.120 0.001 0.000 0.246 29 V C 2.413 178.508 176.094 0.001 0.000 1.049 29 V CA 1.969 64.255 62.300 -0.022 0.000 1.024 29 V CB -0.504 31.308 31.823 -0.020 0.000 0.648 29 V HN 0.484 nan 8.190 nan 0.000 0.447 30 E N 2.399 122.595 120.200 -0.007 0.000 2.002 30 E HA -0.297 4.053 4.350 0.001 0.000 0.213 30 E C 1.548 178.159 176.600 0.019 0.000 1.024 30 E CA 2.294 58.697 56.400 0.005 0.000 0.876 30 E CB -0.685 29.017 29.700 0.002 0.000 0.799 30 E HN 0.739 nan 8.360 nan 0.000 0.497 31 D N 0.127 120.541 120.400 0.023 0.000 2.403 31 D HA -0.105 4.535 4.640 0.001 0.000 0.227 31 D C 0.365 176.699 176.300 0.056 0.000 0.995 31 D CA 0.106 54.128 54.000 0.037 0.000 0.928 31 D CB -0.508 40.316 40.800 0.041 0.000 0.887 31 D HN 0.213 nan 8.370 nan 0.000 0.529 32 L N 1.208 122.468 121.223 0.062 0.000 2.342 32 L HA 0.211 4.551 4.340 0.001 0.000 0.285 32 L C -0.499 176.409 176.870 0.064 0.000 1.095 32 L CA -0.276 54.616 54.840 0.087 0.000 0.843 32 L CB 0.301 42.426 42.059 0.111 0.000 1.201 32 L HN -0.240 nan 8.230 nan 0.000 0.445 33 K N 4.362 124.798 120.400 0.059 0.000 2.264 33 K HA 0.515 4.835 4.320 0.001 0.000 0.277 33 K C -0.541 176.086 176.600 0.044 0.000 1.067 33 K CA -0.205 56.109 56.287 0.045 0.000 0.900 33 K CB 1.124 33.647 32.500 0.039 0.000 1.124 33 K HN 0.586 nan 8.250 nan 0.000 0.469 34 T N 1.510 116.088 114.554 0.039 0.000 2.933 34 T HA 0.253 4.604 4.350 0.001 0.000 0.305 34 T C 1.062 175.780 174.700 0.030 0.000 1.092 34 T CA -0.659 61.464 62.100 0.038 0.000 1.008 34 T CB 2.601 71.497 68.868 0.046 0.000 1.102 34 T HN 0.486 nan 8.240 nan 0.000 0.469 35 R N 1.358 121.875 120.500 0.028 0.000 2.075 35 R HA 0.015 4.356 4.340 0.001 0.000 0.230 35 R C 1.477 177.791 176.300 0.022 0.000 1.140 35 R CA 1.611 57.725 56.100 0.023 0.000 0.928 35 R CB 0.022 30.335 30.300 0.021 0.000 0.834 35 R HN 0.542 nan 8.270 nan 0.000 0.429 36 E N 1.120 121.334 120.200 0.024 0.000 2.405 36 E HA -0.065 4.286 4.350 0.001 0.000 0.194 36 E C -0.137 176.477 176.600 0.024 0.000 1.149 36 E CA 0.272 56.686 56.400 0.023 0.000 0.933 36 E CB -0.542 29.172 29.700 0.023 0.000 1.028 36 E HN 0.304 nan 8.360 nan 0.000 0.487 37 T N 0.545 115.114 114.554 0.026 0.000 2.860 37 T HA -0.147 4.203 4.350 0.001 0.000 0.295 37 T C 0.293 175.006 174.700 0.022 0.000 1.041 37 T CA 1.124 63.240 62.100 0.026 0.000 1.132 37 T CB 0.488 69.371 68.868 0.024 0.000 1.072 37 T HN 0.320 nan 8.240 nan 0.000 0.504 38 E N 1.439 121.653 120.200 0.022 0.000 1.008 38 E HA 0.089 4.440 4.350 0.001 0.000 0.129 38 E C -0.371 176.239 176.600 0.017 0.000 2.313 38 E CA -0.563 55.848 56.400 0.018 0.000 1.365 38 E CB -0.082 29.629 29.700 0.018 0.000 1.117 38 E HN 0.646 nan 8.360 nan 0.000 0.833 39 E N 1.307 121.516 120.200 0.016 0.000 2.693 39 E HA 0.023 4.374 4.350 0.001 0.000 0.214 39 E C 0.799 177.410 176.600 0.019 0.000 0.990 39 E CA 0.209 56.618 56.400 0.015 0.000 1.047 39 E CB 0.837 30.544 29.700 0.010 0.000 1.039 39 E HN 0.277 nan 8.360 nan 0.000 0.475 40 Q N 1.667 121.480 119.800 0.022 0.000 2.424 40 Q HA 0.107 4.447 4.340 0.001 0.000 0.204 40 Q C 1.428 177.450 176.000 0.037 0.000 0.933 40 Q CA 0.909 56.728 55.803 0.027 0.000 0.929 40 Q CB 0.164 28.918 28.738 0.025 0.000 1.037 40 Q HN 0.210 nan 8.270 nan 0.000 0.511 41 K N -0.216 120.207 120.400 0.038 0.000 2.002 41 K HA -0.087 4.234 4.320 0.001 0.000 0.209 41 K C 2.009 178.640 176.600 0.050 0.000 1.048 41 K CA 1.183 57.501 56.287 0.051 0.000 0.930 41 K CB -0.056 32.470 32.500 0.044 0.000 0.714 41 K HN 0.127 nan 8.250 nan 0.000 0.438 42 R N 0.980 121.498 120.500 0.031 0.000 2.103 42 R HA -0.126 4.214 4.340 0.001 0.000 0.242 42 R C 1.749 178.069 176.300 0.033 0.000 1.142 42 R CA 1.352 57.465 56.100 0.021 0.000 0.960 42 R CB -0.734 29.572 30.300 0.010 0.000 0.858 42 R HN 0.310 nan 8.270 nan 0.000 0.439 43 N N 0.363 119.084 118.700 0.035 0.000 2.457 43 N HA -0.098 4.643 4.740 0.001 0.000 0.180 43 N C 1.725 177.266 175.510 0.052 0.000 1.050 43 N CA 0.614 53.686 53.050 0.036 0.000 0.906 43 N CB -0.154 38.350 38.487 0.028 0.000 0.968 43 N HN 0.287 nan 8.380 nan 0.000 0.445 44 R N 0.526 121.068 120.500 0.069 0.000 2.080 44 R HA 0.078 4.419 4.340 0.001 0.000 0.222 44 R C 1.739 178.131 176.300 0.152 0.000 1.107 44 R CA 0.606 56.762 56.100 0.093 0.000 0.980 44 R CB -0.100 30.258 30.300 0.096 0.000 0.879 44 R HN -0.111 nan 8.270 nan 0.000 0.439 45 V N 1.547 121.565 119.914 0.173 0.000 2.295 45 V HA -0.234 3.887 4.120 0.001 0.000 0.246 45 V C 2.421 178.610 176.094 0.159 0.000 1.049 45 V CA 1.905 64.342 62.300 0.229 0.000 1.024 45 V CB -0.496 31.348 31.823 0.036 0.000 0.648 45 V HN 0.375 nan 8.190 nan 0.000 0.447 46 R N -0.445 120.104 120.500 0.083 0.000 2.096 46 R HA -0.119 4.222 4.340 0.001 0.000 0.235 46 R C 2.616 178.961 176.300 0.074 0.000 1.127 46 R CA 1.533 57.672 56.100 0.064 0.000 0.968 46 R CB -0.531 29.791 30.300 0.036 0.000 0.861 46 R HN 0.431 nan 8.270 nan 0.000 0.440 47 S N 1.128 116.871 115.700 0.071 0.000 2.353 47 S HA -0.125 4.346 4.470 0.001 0.000 0.222 47 S C 1.997 176.621 174.600 0.040 0.000 1.035 47 S CA 1.214 59.443 58.200 0.048 0.000 1.025 47 S CB -0.154 63.072 63.200 0.045 0.000 0.902 47 S HN 0.198 nan 8.310 nan 0.000 0.440 48 I N 1.340 121.956 120.570 0.077 0.000 2.142 48 I HA -0.205 3.966 4.170 0.001 0.000 0.240 48 I C 2.060 178.182 176.117 0.008 0.000 1.078 48 I CA 1.159 62.472 61.300 0.022 0.000 1.343 48 I CB -0.483 37.542 38.000 0.042 0.000 1.046 48 I HN 0.243 nan 8.210 nan 0.000 0.405 49 L N 0.311 121.629 121.223 0.158 0.000 2.189 49 L HA -0.260 4.081 4.340 0.001 0.000 0.214 49 L C 2.710 179.624 176.870 0.072 0.000 1.097 49 L CA 1.314 56.274 54.840 0.200 0.000 0.764 49 L CB -0.645 41.569 42.059 0.258 0.000 0.900 49 L HN 0.287 nan 8.230 nan 0.000 0.436 50 R N 0.549 121.065 120.500 0.027 0.000 2.115 50 R HA -0.084 4.257 4.340 0.001 0.000 0.226 50 R C 2.184 178.443 176.300 -0.069 0.000 1.100 50 R CA 1.028 57.119 56.100 -0.015 0.000 0.980 50 R CB -0.023 30.278 30.300 0.002 0.000 0.875 50 R HN 0.336 nan 8.270 nan 0.000 0.445 51 I N 0.210 120.716 120.570 -0.106 0.000 2.584 51 I HA -0.165 4.005 4.170 0.001 0.000 0.255 51 I C 1.998 177.972 176.117 -0.238 0.000 1.145 51 I CA 0.663 61.875 61.300 -0.148 0.000 1.462 51 I CB -0.004 37.910 38.000 -0.143 0.000 1.102 51 I HN 0.146 nan 8.210 nan 0.000 0.433 52 I N 0.844 121.204 120.570 -0.350 0.000 2.361 52 I HA -0.296 3.875 4.170 0.001 0.000 0.251 52 I C 2.454 178.480 176.117 -0.151 0.000 1.133 52 I CA 1.463 62.565 61.300 -0.330 0.000 1.413 52 I CB -0.322 37.552 38.000 -0.210 0.000 1.073 52 I HN 0.198 nan 8.210 nan 0.000 0.424 53 K N 0.547 120.821 120.400 -0.211 0.000 2.002 53 K HA -0.071 4.250 4.320 0.001 0.000 0.209 53 K C -1.523 175.181 176.600 0.174 0.000 1.048 53 K CA 0.854 57.029 56.287 -0.188 0.000 0.930 53 K CB -1.036 31.272 32.500 -0.319 0.000 0.714 53 K HN 0.290 nan 8.250 nan 0.000 0.438 54 P HA 0.108 nan 4.420 nan 0.000 0.278 54 P C -0.634 176.700 177.300 0.055 0.000 1.266 54 P CA -0.335 62.898 63.100 0.222 0.000 0.807 54 P CB 0.943 32.697 31.700 0.091 0.000 1.094 55 C N 1.549 120.887 119.300 0.063 0.000 2.585 55 C HA 0.117 4.578 4.460 0.001 0.000 0.406 55 C C 2.269 177.199 174.990 -0.100 0.000 1.312 55 C CA -0.002 59.011 59.018 -0.007 0.000 1.924 55 C CB -1.547 26.205 27.740 0.020 0.000 2.578 55 C HN 0.599 nan 8.230 nan 0.000 0.580 56 N N 0.620 119.231 118.700 -0.149 0.000 2.106 56 N HA -0.067 4.673 4.740 0.001 0.000 0.188 56 N C -0.389 174.851 175.510 -0.450 0.000 1.029 56 N CA 1.061 53.937 53.050 -0.291 0.000 0.848 56 N CB 0.001 38.327 38.487 -0.268 0.000 1.007 56 N HN 0.748 nan 8.380 nan 0.000 0.423 57 H N -0.938 118.172 119.070 0.067 0.000 2.759 57 H HA 0.521 5.078 4.556 0.001 0.000 0.354 57 H C -1.369 174.116 175.328 0.262 0.000 1.074 57 H CA -0.739 55.410 56.048 0.169 0.000 1.226 57 H CB 2.069 31.938 29.762 0.178 0.000 1.648 57 H HN -0.230 nan 8.280 nan 0.000 0.529 58 V N 3.528 123.634 119.914 0.320 0.000 2.577 58 V HA 0.224 4.345 4.120 0.001 0.000 0.303 58 V C -0.993 175.128 176.094 0.044 0.000 1.042 58 V CA -0.712 61.704 62.300 0.193 0.000 0.872 58 V CB 2.073 33.944 31.823 0.080 0.000 0.998 58 V HN 0.499 nan 8.190 nan 0.000 0.423 59 L N 4.765 125.854 121.223 -0.223 0.000 2.287 59 L HA 0.722 5.063 4.340 0.001 0.000 0.287 59 L C 0.067 176.856 176.870 -0.135 0.000 1.022 59 L CA 0.612 55.206 54.840 -0.410 0.000 0.814 59 L CB 1.796 43.150 42.059 -1.175 0.000 1.217 59 L HN 0.644 nan 8.230 nan 0.000 0.420 60 S N 5.883 121.554 115.700 -0.049 0.000 2.451 60 S HA 0.853 5.324 4.470 0.001 0.000 0.301 60 S C -0.792 173.734 174.600 -0.123 0.000 1.116 60 S CA -0.568 57.603 58.200 -0.048 0.000 1.093 60 S CB 1.190 64.444 63.200 0.090 0.000 1.017 60 S HN 0.569 nan 8.310 nan 0.000 0.482 61 L N 0.050 121.161 121.223 -0.187 0.000 2.415 61 L HA 0.916 5.257 4.340 0.001 0.000 0.256 61 L C -0.593 176.235 176.870 -0.070 0.000 1.010 61 L CA -0.728 54.078 54.840 -0.056 0.000 0.826 61 L CB 1.681 43.777 42.059 0.061 0.000 1.405 61 L HN 0.416 nan 8.230 nan 0.000 0.410 62 S N 1.001 116.700 115.700 -0.001 0.000 2.557 62 S HA 0.887 5.357 4.470 0.001 0.000 0.291 62 S C -1.147 173.489 174.600 0.060 0.000 1.116 62 S CA -0.457 57.701 58.200 -0.069 0.000 0.992 62 S CB 1.188 64.332 63.200 -0.093 0.000 1.028 62 S HN 0.693 nan 8.310 nan 0.000 0.484 63 F N 0.441 120.372 119.950 -0.032 0.000 2.591 63 F HA 0.763 5.290 4.527 0.000 0.000 0.309 63 F C -3.245 172.559 175.800 0.008 0.000 1.098 63 F CA -2.743 55.250 58.000 -0.012 0.000 0.937 63 F CB 1.176 40.186 39.000 0.016 0.000 1.250 63 F HN 0.224 nan 8.300 nan 0.000 0.447 64 P HA 0.266 nan 4.420 nan 0.000 0.282 64 P C -0.857 176.653 177.300 0.351 0.000 1.262 64 P CA 0.022 63.207 63.100 0.141 0.000 0.773 64 P CB 1.741 33.421 31.700 -0.032 0.000 0.879 65 I N 3.527 124.294 120.570 0.328 0.000 2.493 65 I HA 0.362 4.532 4.170 0.001 0.000 0.298 65 I C 0.820 177.127 176.117 0.316 0.000 0.998 65 I CA -1.086 60.413 61.300 0.332 0.000 1.137 65 I CB 1.987 40.100 38.000 0.187 0.000 1.310 65 I HN 0.342 nan 8.210 nan 0.000 0.445 66 R N 5.570 126.088 120.500 0.029 0.000 2.207 66 R HA 0.315 4.655 4.340 0.001 0.000 0.334 66 R C -0.027 176.139 176.300 -0.223 0.000 1.013 66 R CA -0.658 55.169 56.100 -0.456 0.000 0.858 66 R CB 0.692 30.395 30.300 -0.995 0.000 1.094 66 R HN 0.496 nan 8.270 nan 0.000 0.457 67 R N 2.341 122.737 120.500 -0.173 0.000 2.827 67 R HA -0.047 4.293 4.340 0.001 0.000 0.269 67 R C 0.465 176.696 176.300 -0.115 0.000 1.048 67 R CA -0.080 55.966 56.100 -0.090 0.000 1.173 67 R CB 0.418 30.674 30.300 -0.073 0.000 1.070 67 R HN 0.694 nan 8.270 nan 0.000 0.498 68 D N 0.972 121.332 120.400 -0.067 0.000 2.178 68 D HA -0.155 4.486 4.640 0.001 0.000 0.201 68 D C 1.021 177.274 176.300 -0.080 0.000 0.980 68 D CA 1.486 55.447 54.000 -0.066 0.000 0.842 68 D CB -0.125 40.653 40.800 -0.036 0.000 0.948 68 D HN 0.565 nan 8.370 nan 0.000 0.472 69 D N -1.497 118.853 120.400 -0.083 0.000 2.363 69 D HA 0.107 4.748 4.640 0.001 0.000 0.226 69 D C 1.529 177.767 176.300 -0.104 0.000 1.020 69 D CA 0.890 54.841 54.000 -0.081 0.000 0.892 69 D CB 0.025 40.784 40.800 -0.069 0.000 0.900 69 D HN 0.211 nan 8.370 nan 0.000 0.531 70 G N -0.083 108.626 108.800 -0.152 0.000 2.279 70 G HA2 -0.284 3.677 3.960 0.001 0.000 0.223 70 G HA3 -0.284 3.677 3.960 0.001 0.000 0.223 70 G C 0.479 175.209 174.900 -0.283 0.000 1.015 70 G CA 0.209 45.184 45.100 -0.209 0.000 0.621 70 G HN 0.877 nan 8.290 nan 0.000 0.506 71 S N -0.179 115.407 115.700 -0.190 0.000 2.580 71 S HA 0.527 4.998 4.470 0.001 0.000 0.274 71 S C -0.029 174.476 174.600 -0.160 0.000 1.329 71 S CA -0.262 57.855 58.200 -0.138 0.000 1.036 71 S CB 0.874 64.048 63.200 -0.043 0.000 0.919 71 S HN 0.439 nan 8.310 nan 0.000 0.515 72 W N 1.027 122.325 121.300 -0.003 0.000 2.315 72 W HA 0.508 5.171 4.660 0.005 0.000 0.316 72 W C 0.765 177.279 176.519 -0.009 0.000 1.211 72 W CA -0.306 57.038 57.345 -0.001 0.000 1.201 72 W CB 0.693 30.152 29.460 -0.002 0.000 1.184 72 W HN 0.783 nan 8.180 nan 0.000 0.544 73 E N 1.548 121.917 120.200 0.283 0.000 2.317 73 E HA 0.490 4.841 4.350 0.001 0.000 0.270 73 E C -1.685 174.962 176.600 0.078 0.000 0.885 73 E CA -0.772 55.711 56.400 0.138 0.000 0.760 73 E CB 2.020 31.779 29.700 0.098 0.000 1.227 73 E HN 0.184 nan 8.360 nan 0.000 0.434 74 V N 5.756 125.665 119.914 -0.008 0.000 2.350 74 V HA 0.263 4.383 4.120 0.001 0.000 0.276 74 V C 0.246 176.208 176.094 -0.220 0.000 1.028 74 V CA -0.667 61.567 62.300 -0.110 0.000 0.860 74 V CB 0.711 32.480 31.823 -0.090 0.000 0.990 74 V HN 0.480 nan 8.190 nan 0.000 0.453 75 I N 2.986 123.283 120.570 -0.455 0.000 2.428 75 I HA 0.702 4.873 4.170 0.001 0.000 0.296 75 I C -0.030 175.714 176.117 -0.622 0.000 0.985 75 I CA -0.476 60.490 61.300 -0.557 0.000 1.260 75 I CB 1.783 39.373 38.000 -0.683 0.000 1.389 75 I HN 0.835 nan 8.210 nan 0.000 0.484 76 E N 4.251 124.204 120.200 -0.411 0.000 2.199 76 E HA 0.787 5.138 4.350 0.001 0.000 0.269 76 E C -0.825 175.527 176.600 -0.413 0.000 0.899 76 E CA -0.842 55.333 56.400 -0.375 0.000 0.772 76 E CB 2.199 31.741 29.700 -0.263 0.000 1.155 76 E HN 0.939 nan 8.360 nan 0.000 0.408 77 G N 1.783 110.297 108.800 -0.476 0.000 2.725 77 G HA2 0.597 4.558 3.960 0.001 0.000 0.288 77 G HA3 0.597 4.558 3.960 0.001 0.000 0.288 77 G C -1.871 172.688 174.900 -0.568 0.000 1.399 77 G CA -0.760 44.090 45.100 -0.417 0.000 0.859 77 G HN 0.452 nan 8.290 nan 0.000 0.479 78 Y N -1.175 119.247 120.300 0.202 0.000 2.544 78 Y HA 0.742 5.293 4.550 0.001 0.000 0.342 78 Y C 0.017 176.047 175.900 0.217 0.000 1.062 78 Y CA -1.000 57.194 58.100 0.156 0.000 1.023 78 Y CB 2.736 41.237 38.460 0.069 0.000 1.308 78 Y HN 0.670 nan 8.280 nan 0.000 0.457 79 R N 1.555 122.194 120.500 0.231 0.000 2.532 79 R HA 0.908 5.248 4.340 0.001 0.000 0.297 79 R C -1.727 174.705 176.300 0.221 0.000 0.984 79 R CA -0.601 55.628 56.100 0.215 0.000 0.884 79 R CB 1.412 31.824 30.300 0.187 0.000 1.182 79 R HN 0.858 nan 8.270 nan 0.000 0.442 80 A N 3.958 126.912 122.820 0.224 0.000 2.318 80 A HA 0.427 4.747 4.320 0.001 0.000 0.324 80 A C -0.986 176.734 177.584 0.226 0.000 1.170 80 A CA -0.648 51.518 52.037 0.214 0.000 0.810 80 A CB 1.318 20.383 19.000 0.108 0.000 1.198 80 A HN 0.768 nan 8.150 nan 0.000 0.484 81 Q N 1.337 121.294 119.800 0.262 0.000 2.394 81 Q HA 0.220 4.561 4.340 0.001 0.000 0.259 81 Q C 0.150 176.250 176.000 0.166 0.000 1.021 81 Q CA -0.431 55.474 55.803 0.171 0.000 0.805 81 Q CB 1.372 30.163 28.738 0.089 0.000 1.226 81 Q HN 0.978 nan 8.270 nan 0.000 0.476 82 H N 1.690 120.794 119.070 0.057 0.000 2.284 82 H HA 0.078 4.634 4.556 0.001 0.000 0.304 82 H C 0.073 175.450 175.328 0.082 0.000 1.069 82 H CA 1.410 57.485 56.048 0.044 0.000 1.327 82 H CB 0.670 30.427 29.762 -0.008 0.000 1.387 82 H HN 0.421 nan 8.280 nan 0.000 0.498 83 S N -1.101 114.631 115.700 0.053 0.000 2.541 83 S HA 0.308 4.779 4.470 0.001 0.000 0.280 83 S C -0.534 174.130 174.600 0.107 0.000 1.112 83 S CA -0.708 57.551 58.200 0.099 0.000 0.925 83 S CB 1.832 65.242 63.200 0.350 0.000 1.067 83 S HN 0.476 nan 8.310 nan 0.000 0.479 84 Q N 1.747 121.601 119.800 0.090 0.000 2.172 84 Q HA 0.181 4.522 4.340 0.001 0.000 0.217 84 Q C 1.156 177.126 176.000 -0.051 0.000 0.832 84 Q CA -0.274 55.535 55.803 0.008 0.000 1.010 84 Q CB 0.200 28.957 28.738 0.032 0.000 1.133 84 Q HN 0.829 nan 8.270 nan 0.000 0.489 85 H N -0.834 118.177 119.070 -0.098 0.000 2.521 85 H HA 0.090 4.647 4.556 0.001 0.000 0.286 85 H C -0.058 175.227 175.328 -0.072 0.000 1.034 85 H CA 0.588 56.524 56.048 -0.187 0.000 1.278 85 H CB 0.373 29.973 29.762 -0.270 0.000 1.386 85 H HN -0.078 nan 8.280 nan 0.000 0.567 86 R N 1.052 121.197 120.500 -0.591 0.000 2.744 86 R HA 0.381 4.722 4.340 0.001 0.000 0.279 86 R C -0.514 175.683 176.300 -0.172 0.000 0.977 86 R CA -0.256 55.642 56.100 -0.338 0.000 0.906 86 R CB 1.985 32.043 30.300 -0.402 0.000 1.197 86 R HN 0.407 nan 8.270 nan 0.000 0.463 87 T N -1.172 113.348 114.554 -0.056 0.000 2.903 87 T HA 0.662 5.013 4.350 0.001 0.000 0.299 87 T C -2.467 172.280 174.700 0.079 0.000 1.093 87 T CA -1.648 60.446 62.100 -0.009 0.000 1.002 87 T CB 2.400 71.264 68.868 -0.006 0.000 1.127 87 T HN 0.288 nan 8.240 nan 0.000 0.488 88 P HA 0.409 nan 4.420 nan 0.000 0.277 88 P C -0.246 176.937 177.300 -0.196 0.000 1.271 88 P CA -0.527 62.502 63.100 -0.118 0.000 0.795 88 P CB 0.491 32.068 31.700 -0.205 0.000 1.101 89 C N 0.208 119.384 119.300 -0.206 0.000 2.657 89 C HA 0.415 4.875 4.460 0.001 0.000 0.404 89 C C 0.775 175.543 174.990 -0.370 0.000 1.291 89 C CA 0.481 59.381 59.018 -0.198 0.000 2.218 89 C CB -0.911 26.756 27.740 -0.121 0.000 2.687 89 C HN 0.544 nan 8.230 nan 0.000 0.634 90 K N 0.266 120.475 120.400 -0.318 0.000 2.469 90 K HA 0.721 5.042 4.320 0.001 0.000 0.254 90 K C -0.572 175.918 176.600 -0.183 0.000 0.939 90 K CA 0.085 56.126 56.287 -0.411 0.000 0.812 90 K CB 1.834 33.971 32.500 -0.606 0.000 1.301 90 K HN 1.137 nan 8.250 nan 0.000 0.433 91 G N 0.608 109.317 108.800 -0.151 0.000 2.386 91 G HA2 0.408 4.368 3.960 0.001 0.000 0.302 91 G HA3 0.408 4.368 3.960 0.001 0.000 0.302 91 G C -0.644 174.235 174.900 -0.035 0.000 1.629 91 G CA -0.394 44.669 45.100 -0.062 0.000 0.917 91 G HN 0.745 nan 8.290 nan 0.000 0.676 92 G N -0.961 107.834 108.800 -0.008 0.000 2.588 92 G HA2 0.604 4.565 3.960 0.001 0.000 0.278 92 G HA3 0.604 4.565 3.960 0.001 0.000 0.278 92 G C -0.139 174.787 174.900 0.043 0.000 1.307 92 G CA -0.761 44.341 45.100 0.003 0.000 1.016 92 G HN 0.805 nan 8.290 nan 0.000 0.503 93 I N 0.254 120.844 120.570 0.033 0.000 2.411 93 I HA 0.315 4.486 4.170 0.001 0.000 0.284 93 I C 0.191 176.317 176.117 0.015 0.000 1.012 93 I CA -0.539 60.807 61.300 0.076 0.000 1.119 93 I CB 1.762 39.819 38.000 0.095 0.000 1.261 93 I HN 0.360 nan 8.210 nan 0.000 0.448 94 R N 5.593 126.153 120.500 0.101 0.000 2.297 94 R HA 0.376 4.717 4.340 0.001 0.000 0.308 94 R C -1.549 174.912 176.300 0.269 0.000 1.029 94 R CA -0.385 55.782 56.100 0.112 0.000 0.929 94 R CB 0.820 31.195 30.300 0.125 0.000 1.046 94 R HN 0.345 nan 8.270 nan 0.000 0.461 95 Y N 2.341 122.655 120.300 0.023 0.000 2.342 95 Y HA 0.410 4.960 4.550 0.000 0.000 0.338 95 Y C -0.021 175.892 175.900 0.020 0.000 0.965 95 Y CA -0.842 57.257 58.100 -0.002 0.000 1.159 95 Y CB 1.618 40.072 38.460 -0.010 0.000 1.157 95 Y HN 0.638 nan 8.280 nan 0.000 0.486 96 S N 0.667 116.464 115.700 0.162 0.000 2.580 96 S HA 0.196 4.666 4.470 0.001 0.000 0.281 96 S C 0.413 175.062 174.600 0.082 0.000 1.129 96 S CA -0.159 58.111 58.200 0.117 0.000 0.862 96 S CB 0.652 63.922 63.200 0.116 0.000 1.090 96 S HN 0.630 nan 8.310 nan 0.000 0.451 97 T N -0.193 114.405 114.554 0.074 0.000 3.113 97 T HA 0.118 4.468 4.350 0.001 0.000 0.263 97 T C 0.449 175.186 174.700 0.062 0.000 1.143 97 T CA 1.163 63.300 62.100 0.061 0.000 1.090 97 T CB -0.483 68.421 68.868 0.060 0.000 0.922 97 T HN 0.510 nan 8.240 nan 0.000 0.521 98 D N 1.631 122.073 120.400 0.069 0.000 2.339 98 D HA 0.151 4.792 4.640 0.001 0.000 0.217 98 D C 0.988 177.331 176.300 0.073 0.000 1.050 98 D CA -0.085 53.955 54.000 0.066 0.000 0.856 98 D CB 0.254 41.094 40.800 0.065 0.000 0.922 98 D HN 0.554 nan 8.370 nan 0.000 0.518 99 V N -0.458 119.506 119.914 0.083 0.000 3.051 99 V HA 0.638 4.759 4.120 0.001 0.000 0.306 99 V C 0.150 176.258 176.094 0.024 0.000 1.083 99 V CA -0.384 61.964 62.300 0.079 0.000 1.104 99 V CB 1.338 33.240 31.823 0.132 0.000 1.027 99 V HN 0.150 nan 8.190 nan 0.000 0.483 100 S N 1.890 117.518 115.700 -0.120 0.000 2.595 100 S HA 0.359 4.830 4.470 0.001 0.000 0.270 100 S C 0.054 174.299 174.600 -0.591 0.000 1.145 100 S CA 0.057 58.067 58.200 -0.316 0.000 0.825 100 S CB 1.040 64.166 63.200 -0.123 0.000 1.107 100 S HN 1.400 nan 8.310 nan 0.000 0.461 101 V N 1.030 120.490 119.914 -0.757 0.000 2.407 101 V HA -0.122 3.999 4.120 0.001 0.000 0.248 101 V C 1.818 177.718 176.094 -0.323 0.000 1.055 101 V CA 2.735 64.654 62.300 -0.634 0.000 1.049 101 V CB -1.032 30.544 31.823 -0.412 0.000 0.662 101 V HN 0.973 nan 8.190 nan 0.000 0.455 102 D N -0.676 119.592 120.400 -0.220 0.000 2.117 102 D HA -0.202 4.439 4.640 0.001 0.000 0.198 102 D C 2.183 178.442 176.300 -0.069 0.000 0.982 102 D CA 1.514 55.438 54.000 -0.127 0.000 0.828 102 D CB -0.070 40.718 40.800 -0.021 0.000 0.967 102 D HN 0.622 nan 8.370 nan 0.000 0.464 103 E N 0.089 120.279 120.200 -0.017 0.000 2.077 103 E HA -0.167 4.184 4.350 0.001 0.000 0.193 103 E C 1.940 178.510 176.600 -0.051 0.000 0.989 103 E CA 0.797 57.237 56.400 0.066 0.000 0.800 103 E CB 0.146 29.940 29.700 0.158 0.000 0.746 103 E HN 0.084 nan 8.360 nan 0.000 0.452 104 V N 1.225 121.095 119.914 -0.074 0.000 2.358 104 V HA -0.244 3.877 4.120 0.001 0.000 0.246 104 V C 2.203 178.255 176.094 -0.070 0.000 1.047 104 V CA 2.047 64.321 62.300 -0.043 0.000 1.035 104 V CB -0.377 31.434 31.823 -0.021 0.000 0.658 104 V HN 0.234 nan 8.190 nan 0.000 0.452 105 K N 0.424 120.737 120.400 -0.146 0.000 2.103 105 K HA -0.142 4.179 4.320 0.001 0.000 0.207 105 K C 2.284 178.867 176.600 -0.029 0.000 1.048 105 K CA 1.517 57.689 56.287 -0.191 0.000 0.930 105 K CB -0.458 31.695 32.500 -0.577 0.000 0.716 105 K HN 0.481 nan 8.250 nan 0.000 0.444 106 A N 1.216 123.991 122.820 -0.075 0.000 1.877 106 A HA -0.142 4.178 4.320 0.001 0.000 0.216 106 A C 2.001 179.403 177.584 -0.303 0.000 1.186 106 A CA 1.229 53.108 52.037 -0.264 0.000 0.620 106 A CB -0.436 17.898 19.000 -1.109 0.000 0.822 106 A HN 0.085 nan 8.150 nan 0.000 0.443 107 L N -0.681 120.404 121.223 -0.229 0.000 2.141 107 L HA -0.077 4.263 4.340 0.001 0.000 0.209 107 L C 2.952 179.786 176.870 -0.061 0.000 1.094 107 L CA 1.803 56.593 54.840 -0.083 0.000 0.763 107 L CB -1.772 40.294 42.059 0.012 0.000 0.908 107 L HN 0.454 nan 8.230 nan 0.000 0.437 108 A N 0.140 122.927 122.820 -0.055 0.000 1.902 108 A HA -0.196 4.125 4.320 0.001 0.000 0.217 108 A C 2.551 180.020 177.584 -0.191 0.000 1.181 108 A CA 1.959 53.971 52.037 -0.042 0.000 0.623 108 A CB -0.569 18.456 19.000 0.041 0.000 0.818 108 A HN 0.548 nan 8.150 nan 0.000 0.443 109 S N 0.262 115.762 115.700 -0.332 0.000 2.355 109 S HA -0.103 4.368 4.470 0.001 0.000 0.222 109 S C 1.892 176.120 174.600 -0.620 0.000 1.031 109 S CA 1.419 59.121 58.200 -0.830 0.000 0.993 109 S CB -0.867 62.015 63.200 -0.529 0.000 0.859 109 S HN 0.436 nan 8.310 nan 0.000 0.453 110 L N 0.236 121.355 121.223 -0.173 0.000 2.127 110 L HA -0.088 4.253 4.340 0.001 0.000 0.211 110 L C 2.925 179.752 176.870 -0.072 0.000 1.089 110 L CA 1.096 55.940 54.840 0.007 0.000 0.757 110 L CB -0.629 41.493 42.059 0.104 0.000 0.899 110 L HN 0.330 nan 8.230 nan 0.000 0.434 111 M N -0.558 118.976 119.600 -0.111 0.000 2.132 111 M HA -0.157 4.324 4.480 0.001 0.000 0.263 111 M C 2.621 178.878 176.300 -0.072 0.000 1.065 111 M CA 2.337 57.600 55.300 -0.062 0.000 1.122 111 M CB -1.375 31.199 32.600 -0.043 0.000 1.365 111 M HN 0.430 nan 8.290 nan 0.000 0.411 112 T N -0.881 113.564 114.554 -0.182 0.000 2.777 112 T HA -0.161 4.190 4.350 0.001 0.000 0.266 112 T C 1.841 176.541 174.700 0.000 0.000 1.040 112 T CA 1.249 63.305 62.100 -0.074 0.000 1.141 112 T CB -0.571 68.312 68.868 0.025 0.000 0.868 112 T HN 0.438 nan 8.240 nan 0.000 0.444 113 Y N 1.396 121.739 120.300 0.071 0.000 2.220 113 Y HA 0.124 4.675 4.550 0.001 0.000 0.291 113 Y C 2.863 178.735 175.900 -0.047 0.000 1.129 113 Y CA 0.962 59.069 58.100 0.011 0.000 1.161 113 Y CB -0.226 38.184 38.460 -0.083 0.000 0.997 113 Y HN 0.184 nan 8.280 nan 0.000 0.522 114 K N 0.417 120.863 120.400 0.076 0.000 2.044 114 K HA -0.233 4.088 4.320 0.001 0.000 0.210 114 K C 2.038 178.661 176.600 0.038 0.000 1.049 114 K CA 2.015 58.322 56.287 0.034 0.000 0.927 114 K CB -0.565 31.946 32.500 0.019 0.000 0.713 114 K HN 0.339 nan 8.250 nan 0.000 0.443 115 C N 0.351 119.674 119.300 0.040 0.000 2.425 115 C HA -0.049 4.412 4.460 0.001 0.000 0.277 115 C C 2.889 177.896 174.990 0.027 0.000 1.280 115 C CA 0.877 59.905 59.018 0.017 0.000 1.744 115 C CB -0.952 26.805 27.740 0.028 0.000 1.989 115 C HN 0.676 nan 8.230 nan 0.000 0.491 116 A N -0.082 122.798 122.820 0.099 0.000 1.929 116 A HA -0.054 4.266 4.320 0.001 0.000 0.216 116 A C 2.261 179.888 177.584 0.072 0.000 1.176 116 A CA 1.767 53.873 52.037 0.116 0.000 0.628 116 A CB -0.639 18.475 19.000 0.190 0.000 0.816 116 A HN 0.350 nan 8.150 nan 0.000 0.444 117 V N 0.334 120.285 119.914 0.062 0.000 2.332 117 V HA -0.220 3.901 4.120 0.001 0.000 0.248 117 V C 2.207 178.338 176.094 0.063 0.000 1.055 117 V CA 2.098 64.430 62.300 0.052 0.000 1.038 117 V CB -0.617 31.238 31.823 0.053 0.000 0.651 117 V HN 0.622 nan 8.190 nan 0.000 0.450 118 V N -3.169 116.775 119.914 0.050 0.000 3.331 118 V HA 0.318 4.439 4.120 0.001 0.000 0.332 118 V C 0.530 176.629 176.094 0.008 0.000 1.341 118 V CA 0.010 62.335 62.300 0.042 0.000 1.218 118 V CB -0.503 31.337 31.823 0.027 0.000 1.152 118 V HN 0.539 nan 8.190 nan 0.000 0.445 119 D N -0.096 120.303 120.400 -0.001 0.000 2.837 119 D HA -0.148 4.492 4.640 0.001 0.000 0.230 119 D C 0.111 176.333 176.300 -0.130 0.000 1.152 119 D CA 0.977 54.964 54.000 -0.022 0.000 0.736 119 D CB -1.019 39.800 40.800 0.033 0.000 1.084 119 D HN 0.502 nan 8.370 nan 0.000 0.429 120 V N 1.679 121.453 119.914 -0.234 0.000 2.432 120 V HA 0.249 4.370 4.120 0.001 0.000 0.275 120 V C -1.521 174.194 176.094 -0.632 0.000 1.043 120 V CA -1.021 60.928 62.300 -0.585 0.000 0.925 120 V CB 1.694 33.197 31.823 -0.533 0.000 0.985 120 V HN -0.065 nan 8.190 nan 0.000 0.466 121 P HA 0.276 nan 4.420 nan 0.000 0.220 121 P C -0.816 176.096 177.300 -0.645 0.000 1.806 121 P CA 0.267 63.016 63.100 -0.584 0.000 0.976 121 P CB -0.489 30.959 31.700 -0.420 0.000 1.952 122 F N -0.216 119.564 119.950 -0.284 0.000 2.588 122 F HA 0.599 5.127 4.527 0.001 0.000 0.314 122 F C 1.267 176.916 175.800 -0.253 0.000 1.069 122 F CA -1.300 56.527 58.000 -0.288 0.000 0.931 122 F CB 2.088 40.909 39.000 -0.297 0.000 1.260 122 F HN -0.004 nan 8.300 nan 0.000 0.465 123 G N 0.122 108.904 108.800 -0.031 0.000 2.528 123 G HA2 0.483 4.444 3.960 0.001 0.000 0.289 123 G HA3 0.483 4.444 3.960 0.001 0.000 0.289 123 G C -0.419 174.494 174.900 0.023 0.000 1.192 123 G CA -0.601 44.476 45.100 -0.039 0.000 0.921 123 G HN 0.870 nan 8.290 nan 0.000 0.512 124 G N -1.095 107.748 108.800 0.072 0.000 2.356 124 G HA2 0.699 4.660 3.960 0.001 0.000 0.298 124 G HA3 0.699 4.660 3.960 0.001 0.000 0.298 124 G C -0.300 174.626 174.900 0.042 0.000 1.145 124 G CA 0.480 45.598 45.100 0.029 0.000 0.850 124 G HN 1.100 nan 8.290 nan 0.000 0.487 125 A N 1.767 124.589 122.820 0.002 0.000 2.515 125 A HA 0.940 5.261 4.320 0.001 0.000 0.296 125 A C -0.708 176.896 177.584 0.033 0.000 1.094 125 A CA -0.857 51.199 52.037 0.032 0.000 0.718 125 A CB 2.457 21.462 19.000 0.007 0.000 1.307 125 A HN 0.704 nan 8.150 nan 0.000 0.408 126 K N -0.559 119.886 120.400 0.075 0.000 2.542 126 K HA 0.748 5.068 4.320 0.001 0.000 0.259 126 K C -1.161 175.527 176.600 0.146 0.000 0.932 126 K CA 0.334 56.672 56.287 0.085 0.000 0.820 126 K CB 2.135 34.671 32.500 0.059 0.000 1.345 126 K HN 1.482 nan 8.250 nan 0.000 0.432 127 A N 1.292 124.218 122.820 0.176 0.000 2.380 127 A HA 0.910 5.231 4.320 0.001 0.000 0.315 127 A C -0.739 177.001 177.584 0.260 0.000 1.101 127 A CA -0.366 51.838 52.037 0.278 0.000 0.771 127 A CB 1.757 20.981 19.000 0.374 0.000 1.287 127 A HN 0.713 nan 8.150 nan 0.000 0.436 128 G N -0.406 108.572 108.800 0.296 0.000 2.701 128 G HA2 0.569 4.530 3.960 0.001 0.000 0.300 128 G HA3 0.569 4.530 3.960 0.001 0.000 0.300 128 G C -1.635 173.318 174.900 0.089 0.000 1.410 128 G CA -0.373 44.863 45.100 0.227 0.000 1.014 128 G HN 0.948 nan 8.290 nan 0.000 0.509 129 V N 1.579 121.486 119.914 -0.011 0.000 2.448 129 V HA 0.418 4.538 4.120 0.001 0.000 0.295 129 V C 0.297 176.290 176.094 -0.168 0.000 1.025 129 V CA -0.944 61.179 62.300 -0.295 0.000 0.859 129 V CB 1.777 33.192 31.823 -0.680 0.000 0.988 129 V HN 0.751 nan 8.190 nan 0.000 0.431 130 K N 6.514 126.835 120.400 -0.131 0.000 2.187 130 K HA 0.519 4.840 4.320 0.001 0.000 0.242 130 K C -0.504 176.044 176.600 -0.087 0.000 1.179 130 K CA -0.060 56.206 56.287 -0.035 0.000 1.097 130 K CB -0.145 32.382 32.500 0.046 0.000 1.634 130 K HN 0.778 nan 8.250 nan 0.000 0.335 131 I N -1.571 118.938 120.570 -0.102 0.000 3.195 131 I HA 0.398 4.569 4.170 0.001 0.000 0.313 131 I C -1.582 174.555 176.117 0.033 0.000 1.237 131 I CA -1.239 60.017 61.300 -0.075 0.000 0.963 131 I CB 2.231 40.021 38.000 -0.351 0.000 1.278 131 I HN 0.167 nan 8.210 nan 0.000 0.460 132 N N 2.964 121.765 118.700 0.169 0.000 2.511 132 N HA 0.448 5.189 4.740 0.001 0.000 0.249 132 N C -2.192 173.489 175.510 0.286 0.000 0.971 132 N CA -1.885 51.277 53.050 0.186 0.000 0.938 132 N CB 1.807 40.386 38.487 0.154 0.000 1.131 132 N HN 0.380 nan 8.380 nan 0.000 0.505 133 P HA -0.130 nan 4.420 nan 0.000 0.219 133 P C 0.438 177.903 177.300 0.276 0.000 1.146 133 P CA 1.205 64.461 63.100 0.259 0.000 0.808 133 P CB 0.254 32.094 31.700 0.233 0.000 0.779 134 K N -0.898 119.619 120.400 0.196 0.000 2.362 134 K HA -0.038 4.282 4.320 0.001 0.000 0.200 134 K C 0.930 177.593 176.600 0.104 0.000 1.046 134 K CA 0.730 57.098 56.287 0.135 0.000 0.952 134 K CB -0.375 32.183 32.500 0.096 0.000 0.753 134 K HN 0.127 nan 8.250 nan 0.000 0.466 135 N N -0.188 118.581 118.700 0.115 0.000 2.322 135 N HA 0.024 4.765 4.740 0.001 0.000 0.194 135 N C -0.853 174.467 175.510 -0.318 0.000 1.126 135 N CA 0.429 53.411 53.050 -0.112 0.000 0.845 135 N CB 0.360 38.703 38.487 -0.240 0.000 0.976 135 N HN 0.098 nan 8.380 nan 0.000 0.475 136 Y N -0.375 119.944 120.300 0.031 0.000 2.499 136 Y HA 0.290 4.840 4.550 0.001 0.000 0.347 136 Y C 0.767 176.694 175.900 0.044 0.000 0.987 136 Y CA -1.443 56.674 58.100 0.029 0.000 1.044 136 Y CB 1.070 39.548 38.460 0.030 0.000 1.245 136 Y HN -0.197 nan 8.280 nan 0.000 0.461 137 T N -2.160 112.494 114.554 0.166 0.000 2.913 137 T HA 0.094 4.445 4.350 0.001 0.000 0.297 137 T C 0.583 175.375 174.700 0.153 0.000 1.029 137 T CA -0.616 61.556 62.100 0.121 0.000 1.104 137 T CB 0.811 69.720 68.868 0.068 0.000 0.964 137 T HN 0.570 nan 8.240 nan 0.000 0.532 138 D N 1.692 122.183 120.400 0.152 0.000 2.172 138 D HA -0.175 4.466 4.640 0.001 0.000 0.196 138 D C 1.850 178.227 176.300 0.128 0.000 0.999 138 D CA 1.553 55.676 54.000 0.205 0.000 0.856 138 D CB -0.447 40.483 40.800 0.216 0.000 0.934 138 D HN 0.816 nan 8.370 nan 0.000 0.453 139 N N 0.607 119.342 118.700 0.059 0.000 2.223 139 N HA -0.153 4.588 4.740 0.001 0.000 0.185 139 N C 1.429 176.907 175.510 -0.052 0.000 1.016 139 N CA 1.081 54.115 53.050 -0.026 0.000 0.863 139 N CB 0.130 38.606 38.487 -0.018 0.000 0.983 139 N HN 0.197 nan 8.380 nan 0.000 0.429 140 E N -0.265 119.952 120.200 0.028 0.000 2.112 140 E HA -0.045 4.306 4.350 0.001 0.000 0.190 140 E C 1.842 178.451 176.600 0.015 0.000 0.979 140 E CA 0.561 56.993 56.400 0.054 0.000 0.814 140 E CB -0.001 29.812 29.700 0.188 0.000 0.762 140 E HN 0.394 nan 8.360 nan 0.000 0.460 141 L N 0.919 122.178 121.223 0.061 0.000 2.093 141 L HA -0.183 4.158 4.340 0.001 0.000 0.208 141 L C 2.613 179.486 176.870 0.005 0.000 1.085 141 L CA 1.174 56.081 54.840 0.111 0.000 0.755 141 L CB -0.255 42.002 42.059 0.331 0.000 0.904 141 L HN 0.203 nan 8.230 nan 0.000 0.435 142 E N 0.576 120.510 120.200 -0.443 0.000 2.072 142 E HA -0.227 4.124 4.350 0.001 0.000 0.191 142 E C 2.118 178.433 176.600 -0.476 0.000 0.985 142 E CA 1.090 56.800 56.400 -1.150 0.000 0.801 142 E CB 0.178 28.990 29.700 -1.481 0.000 0.750 142 E HN 0.365 nan 8.360 nan 0.000 0.452 143 K N 0.264 120.515 120.400 -0.248 0.000 2.026 143 K HA -0.123 4.198 4.320 0.001 0.000 0.208 143 K C 2.239 178.838 176.600 -0.000 0.000 1.048 143 K CA 1.491 57.717 56.287 -0.103 0.000 0.929 143 K CB -0.146 32.332 32.500 -0.037 0.000 0.713 143 K HN 0.230 nan 8.250 nan 0.000 0.439 144 I N 0.852 121.442 120.570 0.034 0.000 2.142 144 I HA -0.312 3.859 4.170 0.001 0.000 0.240 144 I C 2.892 179.115 176.117 0.176 0.000 1.078 144 I CA 1.727 63.108 61.300 0.136 0.000 1.343 144 I CB -0.603 37.368 38.000 -0.047 0.000 1.046 144 I HN 0.345 nan 8.210 nan 0.000 0.405 145 T N 0.220 114.904 114.554 0.216 0.000 2.777 145 T HA -0.175 4.176 4.350 0.001 0.000 0.266 145 T C 2.069 176.917 174.700 0.246 0.000 1.040 145 T CA 1.205 63.526 62.100 0.368 0.000 1.141 145 T CB -0.220 69.005 68.868 0.594 0.000 0.868 145 T HN 0.260 nan 8.240 nan 0.000 0.444 146 R N 0.156 120.722 120.500 0.109 0.000 2.081 146 R HA -0.010 4.330 4.340 0.001 0.000 0.235 146 R C 2.792 179.082 176.300 -0.016 0.000 1.131 146 R CA 1.659 57.785 56.100 0.044 0.000 0.960 146 R CB -0.338 29.936 30.300 -0.045 0.000 0.856 146 R HN 0.304 nan 8.270 nan 0.000 0.436 147 R N 0.634 121.090 120.500 -0.073 0.000 2.075 147 R HA -0.118 4.222 4.340 0.001 0.000 0.232 147 R C 1.873 177.922 176.300 -0.418 0.000 1.126 147 R CA 1.318 57.268 56.100 -0.250 0.000 0.963 147 R CB -0.757 29.359 30.300 -0.307 0.000 0.858 147 R HN 0.140 nan 8.270 nan 0.000 0.435 148 F N 0.895 120.537 119.950 -0.513 0.000 2.134 148 F HA -0.140 4.387 4.527 0.001 0.000 0.299 148 F C 1.811 177.516 175.800 -0.158 0.000 1.097 148 F CA 2.053 59.816 58.000 -0.395 0.000 1.264 148 F CB -0.780 38.197 39.000 -0.038 0.000 1.001 148 F HN 0.033 nan 8.300 nan 0.000 0.479 149 T N 0.988 115.501 114.554 -0.069 0.000 2.720 149 T HA -0.218 4.133 4.350 0.001 0.000 0.268 149 T C 2.124 176.764 174.700 -0.100 0.000 1.037 149 T CA 1.714 63.769 62.100 -0.075 0.000 1.144 149 T CB -0.206 68.703 68.868 0.069 0.000 0.864 149 T HN 0.144 nan 8.240 nan 0.000 0.444 150 M N 1.081 120.615 119.600 -0.109 0.000 2.086 150 M HA -0.053 4.428 4.480 0.001 0.000 0.261 150 M C 2.301 178.522 176.300 -0.132 0.000 1.067 150 M CA 1.469 56.708 55.300 -0.102 0.000 1.116 150 M CB -0.977 31.556 32.600 -0.111 0.000 1.348 150 M HN 0.187 nan 8.290 nan 0.000 0.407 151 E N 0.300 120.371 120.200 -0.215 0.000 2.150 151 E HA -0.058 4.292 4.350 0.001 0.000 0.193 151 E C 2.257 178.744 176.600 -0.188 0.000 0.985 151 E CA 0.867 57.151 56.400 -0.194 0.000 0.814 151 E CB -0.417 29.149 29.700 -0.223 0.000 0.752 151 E HN 0.522 nan 8.360 nan 0.000 0.466 152 L N 0.352 121.403 121.223 -0.287 0.000 2.056 152 L HA -0.116 4.225 4.340 0.001 0.000 0.207 152 L C 2.534 179.399 176.870 -0.010 0.000 1.078 152 L CA 1.071 55.789 54.840 -0.203 0.000 0.749 152 L CB -0.590 41.273 42.059 -0.327 0.000 0.901 152 L HN 0.059 nan 8.230 nan 0.000 0.433 153 A N 0.363 123.182 122.820 -0.002 0.000 1.877 153 A HA -0.217 4.103 4.320 0.001 0.000 0.216 153 A C 2.282 179.899 177.584 0.055 0.000 1.186 153 A CA 1.601 53.689 52.037 0.084 0.000 0.620 153 A CB -0.395 18.665 19.000 0.101 0.000 0.822 153 A HN 0.304 nan 8.150 nan 0.000 0.443 154 K N -0.666 119.741 120.400 0.012 0.000 2.218 154 K HA -0.129 4.192 4.320 0.001 0.000 0.205 154 K C 0.731 177.357 176.600 0.044 0.000 1.046 154 K CA 1.240 57.534 56.287 0.012 0.000 0.933 154 K CB -0.039 32.455 32.500 -0.011 0.000 0.728 154 K HN 0.199 nan 8.250 nan 0.000 0.454 155 K N -0.729 119.724 120.400 0.087 0.000 2.414 155 K HA 0.116 4.437 4.320 0.001 0.000 0.204 155 K C 0.465 177.212 176.600 0.245 0.000 1.026 155 K CA 0.374 56.755 56.287 0.158 0.000 1.108 155 K CB 1.268 33.861 32.500 0.155 0.000 0.855 155 K HN 0.306 nan 8.250 nan 0.000 0.517 156 G N 1.526 110.410 108.800 0.140 0.000 2.182 156 G HA2 -0.255 3.706 3.960 0.001 0.000 0.248 156 G HA3 -0.255 3.706 3.960 0.001 0.000 0.248 156 G C 0.141 174.944 174.900 -0.163 0.000 1.042 156 G CA -0.195 44.897 45.100 -0.013 0.000 0.775 156 G HN 0.281 nan 8.290 nan 0.000 0.501 157 F N -0.331 119.577 119.950 -0.070 0.000 2.654 157 F HA 0.591 5.119 4.527 0.001 0.000 0.303 157 F C 0.883 176.624 175.800 -0.100 0.000 1.099 157 F CA -0.319 57.630 58.000 -0.085 0.000 1.270 157 F CB 0.667 39.616 39.000 -0.086 0.000 1.024 157 F HN 0.297 nan 8.300 nan 0.000 0.548 158 I N -0.355 120.230 120.570 0.024 0.000 2.743 158 I HA 0.693 4.864 4.170 0.001 0.000 0.292 158 I C -0.903 175.158 176.117 -0.094 0.000 1.343 158 I CA -0.289 60.969 61.300 -0.070 0.000 1.038 158 I CB 1.876 39.827 38.000 -0.082 0.000 1.311 158 I HN 0.036 nan 8.210 nan 0.000 0.426 159 G N 5.476 114.137 108.800 -0.232 0.000 2.402 159 G HA2 0.263 4.224 3.960 0.001 0.000 0.301 159 G HA3 0.263 4.224 3.960 0.001 0.000 0.301 159 G C -3.090 171.730 174.900 -0.132 0.000 1.615 159 G CA -0.574 44.403 45.100 -0.205 0.000 0.889 159 G HN 0.340 nan 8.290 nan 0.000 0.647 160 P HA 0.019 nan 4.420 nan 0.000 0.221 160 P C 1.564 179.009 177.300 0.242 0.000 1.145 160 P CA 1.862 65.042 63.100 0.135 0.000 0.795 160 P CB 0.342 32.128 31.700 0.143 0.000 0.775 161 G N -1.862 107.019 108.800 0.134 0.000 3.228 161 G HA2 0.158 4.118 3.960 0.001 0.000 0.245 161 G HA3 0.158 4.118 3.960 0.001 0.000 0.245 161 G C 1.033 175.954 174.900 0.036 0.000 1.051 161 G CA 0.106 45.288 45.100 0.137 0.000 0.809 161 G HN 0.226 nan 8.290 nan 0.000 0.531 162 V N -1.958 117.937 119.914 -0.031 0.000 2.806 162 V HA 0.355 4.476 4.120 0.001 0.000 0.239 162 V C 0.089 176.092 176.094 -0.152 0.000 1.113 162 V CA 0.616 62.855 62.300 -0.101 0.000 1.137 162 V CB 0.682 32.418 31.823 -0.145 0.000 0.865 162 V HN 0.086 nan 8.190 nan 0.000 0.482 163 D N -0.594 119.707 120.400 -0.166 0.000 2.726 163 D HA 0.389 5.029 4.640 0.001 0.000 0.203 163 D C -1.688 174.481 176.300 -0.217 0.000 1.297 163 D CA -0.082 53.799 54.000 -0.199 0.000 0.863 163 D CB 2.237 42.943 40.800 -0.156 0.000 1.669 163 D HN -0.009 nan 8.370 nan 0.000 0.561 164 V N 5.862 125.594 119.914 -0.304 0.000 2.325 164 V HA 0.441 4.562 4.120 0.001 0.000 0.280 164 V C -2.017 173.928 176.094 -0.250 0.000 1.016 164 V CA -1.316 60.804 62.300 -0.301 0.000 0.818 164 V CB 1.512 33.054 31.823 -0.468 0.000 1.019 164 V HN 0.425 nan 8.190 nan 0.000 0.434 165 P HA 0.742 nan 4.420 nan 0.000 0.307 165 P C -0.542 176.712 177.300 -0.076 0.000 1.306 165 P CA -0.168 62.881 63.100 -0.084 0.000 0.742 165 P CB 0.846 32.535 31.700 -0.018 0.000 1.349 166 A N -1.950 120.844 122.820 -0.043 0.000 2.490 166 A HA 0.569 4.890 4.320 0.001 0.000 0.292 166 A C -2.995 174.565 177.584 -0.040 0.000 1.047 166 A CA -0.968 51.044 52.037 -0.042 0.000 0.632 166 A CB 0.202 19.171 19.000 -0.051 0.000 1.323 166 A HN 0.274 nan 8.150 nan 0.000 0.448 167 P HA 0.506 nan 4.420 nan 0.000 0.274 167 P C -0.675 176.597 177.300 -0.046 0.000 1.231 167 P CA 0.601 63.660 63.100 -0.069 0.000 0.790 167 P CB 1.443 33.100 31.700 -0.072 0.000 0.951 168 D N -0.208 120.158 120.400 -0.056 0.000 3.561 168 D HA 0.289 4.929 4.640 0.001 0.000 0.302 168 D C -0.362 175.923 176.300 -0.025 0.000 1.417 168 D CA -0.564 53.425 54.000 -0.019 0.000 0.994 168 D CB 0.456 41.261 40.800 0.009 0.000 1.358 168 D HN 0.146 nan 8.370 nan 0.000 0.626 169 M N 1.037 120.642 119.600 0.009 0.000 2.303 169 M HA 0.120 4.601 4.480 0.001 0.000 0.350 169 M C -0.019 176.282 176.300 0.002 0.000 1.518 169 M CA 0.731 56.044 55.300 0.021 0.000 1.070 169 M CB 0.507 33.141 32.600 0.057 0.000 1.910 169 M HN 0.470 nan 8.290 nan 0.000 0.458 170 S N 0.043 115.740 115.700 -0.005 0.000 3.361 170 S HA -0.125 4.345 4.470 0.001 0.000 0.288 170 S C 0.197 174.735 174.600 -0.104 0.000 1.269 170 S CA 1.374 59.574 58.200 0.001 0.000 0.976 170 S CB -1.534 61.721 63.200 0.091 0.000 1.162 170 S HN 0.974 nan 8.310 nan 0.000 0.643 171 T N -1.655 112.787 114.554 -0.186 0.000 2.907 171 T HA 0.810 5.160 4.350 0.001 0.000 0.292 171 T C 0.193 174.790 174.700 -0.172 0.000 1.043 171 T CA 0.001 61.934 62.100 -0.279 0.000 1.003 171 T CB 2.373 70.962 68.868 -0.465 0.000 1.084 171 T HN 0.653 nan 8.240 nan 0.000 0.483 172 G N 0.335 109.030 108.800 -0.174 0.000 2.976 172 G HA2 0.428 4.389 3.960 0.001 0.000 0.276 172 G HA3 0.428 4.389 3.960 0.001 0.000 0.276 172 G C 0.304 175.109 174.900 -0.159 0.000 1.207 172 G CA -0.450 44.569 45.100 -0.136 0.000 0.803 172 G HN 0.705 nan 8.290 nan 0.000 0.572 173 E N -0.471 119.648 120.200 -0.135 0.000 2.113 173 E HA -0.281 4.069 4.350 0.001 0.000 0.210 173 E C 2.418 178.878 176.600 -0.232 0.000 1.040 173 E CA 1.825 58.139 56.400 -0.142 0.000 0.847 173 E CB -0.032 29.600 29.700 -0.113 0.000 0.755 173 E HN 0.403 nan 8.360 nan 0.000 0.459 174 R N 0.366 120.674 120.500 -0.319 0.000 2.082 174 R HA -0.182 4.159 4.340 0.001 0.000 0.234 174 R C 2.308 178.076 176.300 -0.888 0.000 1.136 174 R CA 2.019 57.767 56.100 -0.587 0.000 0.935 174 R CB -0.135 29.819 30.300 -0.576 0.000 0.842 174 R HN 0.194 nan 8.270 nan 0.000 0.430 175 E N 0.457 120.280 120.200 -0.628 0.000 2.106 175 E HA -0.210 4.140 4.350 0.001 0.000 0.192 175 E C 2.047 178.567 176.600 -0.133 0.000 0.984 175 E CA 0.953 57.132 56.400 -0.369 0.000 0.806 175 E CB -0.355 29.265 29.700 -0.132 0.000 0.750 175 E HN 0.378 nan 8.360 nan 0.000 0.458 176 M N 1.455 120.969 119.600 -0.142 0.000 2.108 176 M HA -0.114 4.367 4.480 0.001 0.000 0.261 176 M C 2.506 178.793 176.300 -0.022 0.000 1.066 176 M CA 1.476 56.745 55.300 -0.052 0.000 1.107 176 M CB -1.419 31.146 32.600 -0.058 0.000 1.356 176 M HN 0.155 nan 8.290 nan 0.000 0.406 177 S N -0.271 115.364 115.700 -0.108 0.000 2.370 177 S HA -0.159 4.312 4.470 0.001 0.000 0.226 177 S C 1.737 176.402 174.600 0.109 0.000 1.033 177 S CA 1.126 59.303 58.200 -0.039 0.000 1.011 177 S CB -0.198 62.928 63.200 -0.124 0.000 0.852 177 S HN 0.511 nan 8.310 nan 0.000 0.457 178 W N 1.419 122.759 121.300 0.066 0.000 2.381 178 W HA 0.117 4.776 4.660 -0.001 0.000 0.301 178 W C 2.204 178.769 176.519 0.077 0.000 1.205 178 W CA -0.152 57.236 57.345 0.072 0.000 1.285 178 W CB -1.381 28.127 29.460 0.079 0.000 1.133 178 W HN 0.357 nan 8.180 nan 0.000 0.521 179 I N 0.747 121.498 120.570 0.301 0.000 2.099 179 I HA -0.347 3.823 4.170 0.001 0.000 0.239 179 I C 2.640 178.859 176.117 0.170 0.000 1.066 179 I CA 2.002 63.425 61.300 0.206 0.000 1.324 179 I CB -1.210 36.877 38.000 0.146 0.000 1.037 179 I HN -0.150 nan 8.210 nan 0.000 0.401 180 A N 0.410 123.309 122.820 0.133 0.000 1.917 180 A HA -0.346 3.974 4.320 0.001 0.000 0.219 180 A C 1.989 179.644 177.584 0.119 0.000 1.182 180 A CA 2.586 54.687 52.037 0.108 0.000 0.633 180 A CB -0.929 18.139 19.000 0.114 0.000 0.819 180 A HN 0.538 nan 8.150 nan 0.000 0.448 181 D N -1.112 119.386 120.400 0.163 0.000 2.117 181 D HA -0.155 4.486 4.640 0.001 0.000 0.197 181 D C 2.148 178.515 176.300 0.112 0.000 0.987 181 D CA 2.357 56.449 54.000 0.153 0.000 0.829 181 D CB -0.133 40.782 40.800 0.191 0.000 0.961 181 D HN 0.481 nan 8.370 nan 0.000 0.460 182 T N -2.389 112.240 114.554 0.125 0.000 2.942 182 T HA -0.173 4.177 4.350 0.001 0.000 0.265 182 T C 2.019 176.749 174.700 0.051 0.000 1.062 182 T CA 0.817 62.959 62.100 0.071 0.000 1.139 182 T CB -0.777 68.126 68.868 0.059 0.000 0.883 182 T HN 0.317 nan 8.240 nan 0.000 0.468 183 Y N 1.991 122.284 120.300 -0.010 0.000 2.145 183 Y HA 0.115 4.665 4.550 0.001 0.000 0.286 183 Y C 2.744 178.611 175.900 -0.055 0.000 1.145 183 Y CA 1.438 59.518 58.100 -0.033 0.000 1.148 183 Y CB -0.725 37.714 38.460 -0.036 0.000 0.981 183 Y HN 0.315 nan 8.280 nan 0.000 0.507 184 A N -1.394 121.442 122.820 0.025 0.000 2.067 184 A HA -0.079 4.242 4.320 0.001 0.000 0.219 184 A C 2.076 179.634 177.584 -0.043 0.000 1.158 184 A CA 1.601 53.589 52.037 -0.082 0.000 0.661 184 A CB -0.679 18.141 19.000 -0.300 0.000 0.801 184 A HN 0.404 nan 8.150 nan 0.000 0.452 185 S N -0.981 114.699 115.700 -0.033 0.000 2.605 185 S HA 0.182 4.652 4.470 0.001 0.000 0.217 185 S C 0.786 175.326 174.600 -0.100 0.000 0.958 185 S CA 0.663 58.845 58.200 -0.030 0.000 0.919 185 S CB 0.172 63.363 63.200 -0.016 0.000 0.780 185 S HN 0.640 nan 8.310 nan 0.000 0.507 186 T N 1.157 115.629 114.554 -0.137 0.000 2.310 186 T HA 0.258 4.609 4.350 0.001 0.000 0.157 186 T C 1.460 176.044 174.700 -0.194 0.000 0.772 186 T CA -0.435 61.570 62.100 -0.159 0.000 0.860 186 T CB -0.329 68.446 68.868 -0.154 0.000 2.770 186 T HN 0.017 nan 8.240 nan 0.000 0.373 187 I N 1.585 121.962 120.570 -0.321 0.000 2.248 187 I HA -0.045 4.125 4.170 0.001 0.000 0.248 187 I C 2.197 178.121 176.117 -0.322 0.000 1.107 187 I CA 1.947 63.047 61.300 -0.334 0.000 1.373 187 I CB -1.832 35.877 38.000 -0.485 0.000 1.055 187 I HN 0.582 nan 8.210 nan 0.000 0.418 188 G N -0.653 107.844 108.800 -0.505 0.000 3.523 188 G HA2 -0.043 3.918 3.960 0.001 0.000 0.270 188 G HA3 -0.043 3.918 3.960 0.001 0.000 0.270 188 G C 1.318 176.169 174.900 -0.081 0.000 1.134 188 G CA -0.230 44.727 45.100 -0.240 0.000 0.825 188 G HN 0.454 nan 8.290 nan 0.000 0.534 189 H N -0.252 118.695 119.070 -0.205 0.000 2.457 189 H HA -0.111 4.446 4.556 0.001 0.000 0.297 189 H C 0.749 175.818 175.328 -0.431 0.000 1.092 189 H CA 1.172 57.021 56.048 -0.332 0.000 1.309 189 H CB 0.306 29.788 29.762 -0.468 0.000 1.382 189 H HN 0.536 nan 8.280 nan 0.000 0.535 190 Y N -0.159 120.094 120.300 -0.078 0.000 2.467 190 Y HA 0.116 4.667 4.550 0.002 0.000 0.250 190 Y C 0.231 176.098 175.900 -0.055 0.000 1.155 190 Y CA -0.414 57.623 58.100 -0.105 0.000 1.249 190 Y CB 0.631 39.069 38.460 -0.037 0.000 1.146 190 Y HN 0.071 nan 8.280 nan 0.000 0.524 191 D N 1.081 121.522 120.400 0.068 0.000 2.280 191 D HA 0.064 4.704 4.640 0.001 0.000 0.243 191 D C 1.023 177.369 176.300 0.076 0.000 1.129 191 D CA -0.013 54.041 54.000 0.089 0.000 0.848 191 D CB 1.063 41.940 40.800 0.128 0.000 1.107 191 D HN 0.304 nan 8.370 nan 0.000 0.471 192 I N 3.576 124.184 120.570 0.064 0.000 2.567 192 I HA -0.198 3.972 4.170 0.001 0.000 0.257 192 I C 0.578 176.798 176.117 0.172 0.000 1.184 192 I CA 0.795 62.128 61.300 0.056 0.000 1.451 192 I CB 0.210 38.200 38.000 -0.015 0.000 1.089 192 I HN 0.257 nan 8.210 nan 0.000 0.441 193 N N 0.670 119.461 118.700 0.152 0.000 2.214 193 N HA 0.210 4.951 4.740 0.001 0.000 0.214 193 N C 1.518 177.110 175.510 0.136 0.000 1.132 193 N CA 0.676 53.811 53.050 0.142 0.000 0.856 193 N CB 0.577 39.102 38.487 0.063 0.000 1.020 193 N HN 0.298 nan 8.380 nan 0.000 0.509 194 A N 0.586 123.502 122.820 0.160 0.000 1.940 194 A HA -0.247 4.073 4.320 0.001 0.000 0.221 194 A C 1.483 179.070 177.584 0.005 0.000 1.190 194 A CA 1.672 53.797 52.037 0.146 0.000 0.647 194 A CB -0.852 18.179 19.000 0.052 0.000 0.821 194 A HN 0.396 nan 8.150 nan 0.000 0.457 195 H N -1.103 118.031 119.070 0.107 0.000 2.563 195 H HA 0.357 4.914 4.556 0.001 0.000 0.272 195 H C 1.716 177.067 175.328 0.037 0.000 1.005 195 H CA 0.670 56.759 56.048 0.069 0.000 1.171 195 H CB 0.003 29.795 29.762 0.049 0.000 1.351 195 H HN 0.527 nan 8.280 nan 0.000 0.602 196 A N 0.249 123.124 122.820 0.092 0.000 2.379 196 A HA 0.059 4.380 4.320 0.001 0.000 0.236 196 A C 1.938 179.618 177.584 0.160 0.000 1.272 196 A CA 0.262 52.373 52.037 0.122 0.000 0.886 196 A CB -0.946 18.030 19.000 -0.040 0.000 0.962 196 A HN 0.700 nan 8.150 nan 0.000 0.504 197 C N -2.323 116.953 119.300 -0.040 0.000 2.500 197 C HA 0.473 4.934 4.460 0.001 0.000 0.273 197 C C 0.758 175.649 174.990 -0.165 0.000 1.428 197 C CA 0.194 59.061 59.018 -0.252 0.000 1.766 197 C CB -1.575 25.695 27.740 -0.783 0.000 1.817 197 C HN 0.404 nan 8.230 nan 0.000 0.543 198 V N 0.820 120.706 119.914 -0.046 0.000 3.120 198 V HA 0.667 4.788 4.120 0.001 0.000 0.303 198 V C -0.208 175.905 176.094 0.031 0.000 1.238 198 V CA 0.606 62.888 62.300 -0.032 0.000 1.008 198 V CB 2.441 34.247 31.823 -0.029 0.000 1.064 198 V HN 0.603 nan 8.190 nan 0.000 0.434 199 T N 0.941 115.501 114.554 0.010 0.000 2.919 199 T HA 0.757 5.108 4.350 0.001 0.000 0.282 199 T C 0.917 175.624 174.700 0.011 0.000 1.020 199 T CA -0.009 62.115 62.100 0.040 0.000 0.994 199 T CB 1.373 70.270 68.868 0.049 0.000 1.180 199 T HN 2.499 nan 8.240 nan 0.000 0.566 200 G N 0.391 109.200 108.800 0.016 0.000 2.143 200 G HA2 -0.217 3.743 3.960 0.001 0.000 0.249 200 G HA3 -0.217 3.743 3.960 0.001 0.000 0.249 200 G C 0.005 174.895 174.900 -0.017 0.000 0.981 200 G CA 0.304 45.399 45.100 -0.009 0.000 0.665 200 G HN 0.887 nan 8.290 nan 0.000 0.528 201 K N 0.571 120.974 120.400 0.005 0.000 2.180 201 K HA 0.391 4.712 4.320 0.001 0.000 0.251 201 K C -2.285 174.310 176.600 -0.008 0.000 1.014 201 K CA -1.396 54.892 56.287 0.002 0.000 0.913 201 K CB 0.417 32.941 32.500 0.040 0.000 1.008 201 K HN 0.073 nan 8.250 nan 0.000 0.490 202 P HA 0.060 nan 4.420 nan 0.000 0.274 202 P C 0.792 178.094 177.300 0.003 0.000 1.231 202 P CA -0.329 62.761 63.100 -0.018 0.000 0.790 202 P CB 0.428 32.113 31.700 -0.025 0.000 0.951 203 I N 1.065 121.638 120.570 0.005 0.000 2.194 203 I HA -0.253 3.917 4.170 0.001 0.000 0.246 203 I C 2.073 178.199 176.117 0.015 0.000 1.093 203 I CA 2.363 63.674 61.300 0.018 0.000 1.355 203 I CB -1.873 36.144 38.000 0.028 0.000 1.046 203 I HN 0.401 nan 8.210 nan 0.000 0.413 204 S N 0.772 116.479 115.700 0.012 0.000 2.465 204 S HA -0.187 4.284 4.470 0.001 0.000 0.241 204 S C 1.494 176.096 174.600 0.004 0.000 1.000 204 S CA 0.931 59.137 58.200 0.009 0.000 0.964 204 S CB -0.284 62.924 63.200 0.013 0.000 0.763 204 S HN 0.540 nan 8.310 nan 0.000 0.512 205 Q N 0.200 120.007 119.800 0.012 0.000 2.194 205 Q HA 0.366 4.707 4.340 0.001 0.000 0.214 205 Q C 1.112 177.124 176.000 0.020 0.000 0.838 205 Q CA 0.560 56.378 55.803 0.024 0.000 0.972 205 Q CB 0.780 29.558 28.738 0.067 0.000 1.131 205 Q HN 0.763 nan 8.270 nan 0.000 0.498 206 G N 0.252 109.055 108.800 0.006 0.000 2.159 206 G HA2 -0.162 3.799 3.960 0.001 0.000 0.170 206 G HA3 -0.162 3.799 3.960 0.001 0.000 0.170 206 G C 0.427 175.347 174.900 0.033 0.000 1.007 206 G CA -0.387 44.718 45.100 0.008 0.000 0.672 206 G HN 0.505 nan 8.290 nan 0.000 0.507 207 G N -0.589 108.231 108.800 0.033 0.000 2.606 207 G HA2 0.559 4.520 3.960 0.001 0.000 0.252 207 G HA3 0.559 4.520 3.960 0.001 0.000 0.252 207 G C 0.071 175.002 174.900 0.051 0.000 1.206 207 G CA -0.003 45.120 45.100 0.038 0.000 0.861 207 G HN 0.906 nan 8.290 nan 0.000 0.561 208 I N -1.018 119.590 120.570 0.063 0.000 2.607 208 I HA 0.364 4.535 4.170 0.001 0.000 0.305 208 I C 0.322 176.494 176.117 0.091 0.000 0.995 208 I CA -1.140 60.215 61.300 0.092 0.000 1.148 208 I CB 1.669 39.743 38.000 0.123 0.000 1.323 208 I HN 0.673 nan 8.210 nan 0.000 0.461 209 H N 5.367 124.452 119.070 0.024 0.000 3.034 209 H HA 0.265 4.822 4.556 0.001 0.000 0.324 209 H C 0.994 176.343 175.328 0.035 0.000 1.015 209 H CA 1.240 57.297 56.048 0.015 0.000 1.429 209 H CB 0.523 30.274 29.762 -0.018 0.000 1.429 209 H HN 0.803 nan 8.280 nan 0.000 0.585 210 G N 4.033 112.576 108.800 -0.428 0.000 2.184 210 G HA2 -0.398 3.562 3.960 0.001 0.000 0.264 210 G HA3 -0.398 3.562 3.960 0.001 0.000 0.264 210 G C 1.523 176.384 174.900 -0.066 0.000 0.975 210 G CA 0.741 45.724 45.100 -0.194 0.000 0.642 210 G HN 0.696 nan 8.290 nan 0.000 0.536 211 R N 0.863 121.335 120.500 -0.047 0.000 2.096 211 R HA 0.142 4.483 4.340 0.001 0.000 0.235 211 R C 2.387 178.653 176.300 -0.056 0.000 1.127 211 R CA 2.189 58.277 56.100 -0.020 0.000 0.968 211 R CB -0.716 29.583 30.300 -0.001 0.000 0.861 211 R HN 0.771 nan 8.270 nan 0.000 0.440 212 I N 0.296 120.807 120.570 -0.097 0.000 2.286 212 I HA -0.221 3.950 4.170 0.001 0.000 0.248 212 I C 1.406 177.399 176.117 -0.206 0.000 1.115 212 I CA 1.943 63.175 61.300 -0.114 0.000 1.392 212 I CB -0.112 37.823 38.000 -0.108 0.000 1.065 212 I HN 0.334 nan 8.210 nan 0.000 0.418 213 S N 0.467 115.961 115.700 -0.343 0.000 2.548 213 S HA 0.278 4.748 4.470 0.001 0.000 0.215 213 S C 2.065 176.628 174.600 -0.061 0.000 0.976 213 S CA 0.205 58.110 58.200 -0.491 0.000 0.908 213 S CB -0.192 62.652 63.200 -0.594 0.000 0.781 213 S HN 0.468 nan 8.310 nan 0.000 0.519 214 A N 2.257 125.062 122.820 -0.025 0.000 1.948 214 A HA -0.125 4.196 4.320 0.001 0.000 0.220 214 A C 2.390 180.003 177.584 0.047 0.000 1.177 214 A CA 2.210 54.268 52.037 0.035 0.000 0.636 214 A CB -1.616 17.396 19.000 0.021 0.000 0.815 214 A HN 0.593 nan 8.150 nan 0.000 0.449 215 T N -1.514 113.063 114.554 0.037 0.000 2.951 215 T HA 0.089 4.440 4.350 0.001 0.000 0.268 215 T C 1.767 176.512 174.700 0.075 0.000 1.073 215 T CA 1.804 63.926 62.100 0.037 0.000 1.134 215 T CB -0.455 68.426 68.868 0.021 0.000 0.884 215 T HN 0.411 nan 8.240 nan 0.000 0.479 216 G N 0.855 109.741 108.800 0.143 0.000 2.394 216 G HA2 -0.110 3.851 3.960 0.001 0.000 0.215 216 G HA3 -0.110 3.851 3.960 0.001 0.000 0.215 216 G C 1.740 176.832 174.900 0.320 0.000 1.165 216 G CA 0.581 45.823 45.100 0.237 0.000 0.784 216 G HN 0.534 nan 8.290 nan 0.000 0.535 217 R N 0.387 121.039 120.500 0.254 0.000 2.120 217 R HA -0.015 4.326 4.340 0.001 0.000 0.234 217 R C 2.614 178.911 176.300 -0.006 0.000 1.123 217 R CA 1.506 57.493 56.100 -0.189 0.000 0.975 217 R CB -0.563 29.533 30.300 -0.341 0.000 0.866 217 R HN 0.313 nan 8.270 nan 0.000 0.446 218 G N -0.024 108.812 108.800 0.061 0.000 2.404 218 G HA2 -0.192 3.769 3.960 0.001 0.000 0.215 218 G HA3 -0.192 3.769 3.960 0.001 0.000 0.215 218 G C 1.377 176.277 174.900 0.001 0.000 1.174 218 G CA 0.696 45.823 45.100 0.045 0.000 0.780 218 G HN 0.207 nan 8.290 nan 0.000 0.537 219 V N 0.550 120.473 119.914 0.015 0.000 2.332 219 V HA -0.161 3.960 4.120 0.001 0.000 0.248 219 V C 2.351 178.451 176.094 0.010 0.000 1.055 219 V CA 1.954 64.253 62.300 -0.002 0.000 1.038 219 V CB -0.593 31.250 31.823 0.033 0.000 0.651 219 V HN 0.421 nan 8.190 nan 0.000 0.450 220 F N 0.845 120.720 119.950 -0.125 0.000 2.134 220 F HA -0.223 4.305 4.527 0.001 0.000 0.299 220 F C 2.257 177.939 175.800 -0.196 0.000 1.097 220 F CA 2.253 60.114 58.000 -0.232 0.000 1.264 220 F CB -0.490 38.279 39.000 -0.386 0.000 1.001 220 F HN 0.296 nan 8.300 nan 0.000 0.479 221 H N -0.964 117.956 119.070 -0.250 0.000 2.395 221 H HA 0.047 4.604 4.556 0.001 0.000 0.299 221 H C 2.509 177.727 175.328 -0.183 0.000 1.070 221 H CA 0.961 56.822 56.048 -0.313 0.000 1.356 221 H CB -0.624 29.068 29.762 -0.117 0.000 1.401 221 H HN 0.410 nan 8.280 nan 0.000 0.524 222 G N 0.214 109.022 108.800 0.013 0.000 2.422 222 G HA2 -0.184 3.777 3.960 0.001 0.000 0.218 222 G HA3 -0.184 3.777 3.960 0.001 0.000 0.218 222 G C 1.580 176.627 174.900 0.244 0.000 1.140 222 G CA 0.722 45.906 45.100 0.141 0.000 0.775 222 G HN 0.290 nan 8.290 nan 0.000 0.545 223 I N 0.036 120.645 120.570 0.064 0.000 2.193 223 I HA -0.080 4.091 4.170 0.001 0.000 0.240 223 I C 2.616 178.757 176.117 0.040 0.000 1.084 223 I CA 1.077 62.432 61.300 0.092 0.000 1.365 223 I CB -0.223 37.845 38.000 0.112 0.000 1.064 223 I HN 0.209 nan 8.210 nan 0.000 0.410 224 E N 1.224 121.370 120.200 -0.089 0.000 2.147 224 E HA -0.280 4.070 4.350 0.001 0.000 0.199 224 E C 1.776 178.288 176.600 -0.146 0.000 1.005 224 E CA 1.344 57.627 56.400 -0.195 0.000 0.810 224 E CB -0.037 29.402 29.700 -0.435 0.000 0.736 224 E HN 0.459 nan 8.360 nan 0.000 0.460 225 N N -0.815 117.837 118.700 -0.079 0.000 2.381 225 N HA -0.118 4.623 4.740 0.001 0.000 0.182 225 N C 1.222 176.545 175.510 -0.312 0.000 1.025 225 N CA 0.954 53.902 53.050 -0.171 0.000 0.888 225 N CB -0.042 38.346 38.487 -0.166 0.000 0.965 225 N HN 0.213 nan 8.380 nan 0.000 0.438 226 F N -0.392 119.484 119.950 -0.123 0.000 2.653 226 F HA 0.232 4.760 4.527 0.001 0.000 0.288 226 F C 1.910 177.627 175.800 -0.139 0.000 1.121 226 F CA -0.376 57.533 58.000 -0.153 0.000 1.384 226 F CB 0.067 38.944 39.000 -0.205 0.000 1.115 226 F HN -0.152 nan 8.300 nan 0.000 0.599 227 I N 0.473 121.019 120.570 -0.040 0.000 2.676 227 I HA -0.190 3.981 4.170 0.001 0.000 0.259 227 I C 1.080 177.090 176.117 -0.178 0.000 1.194 227 I CA 1.639 62.828 61.300 -0.185 0.000 1.473 227 I CB -0.457 37.229 38.000 -0.524 0.000 1.096 227 I HN 0.079 nan 8.210 nan 0.000 0.443 228 N N -0.224 118.383 118.700 -0.154 0.000 2.251 228 N HA 0.025 4.766 4.740 0.001 0.000 0.217 228 N C -0.128 175.344 175.510 -0.065 0.000 1.124 228 N CA -0.048 52.932 53.050 -0.115 0.000 0.843 228 N CB 0.360 38.778 38.487 -0.115 0.000 1.024 228 N HN 0.062 nan 8.380 nan 0.000 0.501 229 E N 0.817 121.000 120.200 -0.027 0.000 2.121 229 E HA 0.353 4.703 4.350 0.001 0.000 0.255 229 E C 0.392 177.027 176.600 0.058 0.000 0.906 229 E CA -0.487 55.924 56.400 0.018 0.000 0.745 229 E CB 0.630 30.363 29.700 0.054 0.000 1.155 229 E HN 0.210 nan 8.360 nan 0.000 0.424 230 A N 2.956 125.782 122.820 0.009 0.000 2.032 230 A HA -0.229 4.091 4.320 0.001 0.000 0.221 230 A C 2.056 179.633 177.584 -0.012 0.000 1.165 230 A CA 2.047 54.084 52.037 0.000 0.000 0.645 230 A CB -0.619 18.372 19.000 -0.015 0.000 0.807 230 A HN 0.630 nan 8.150 nan 0.000 0.453 231 S N -1.698 113.972 115.700 -0.050 0.000 2.399 231 S HA -0.170 4.301 4.470 0.001 0.000 0.231 231 S C 1.807 176.287 174.600 -0.201 0.000 1.022 231 S CA 1.416 59.524 58.200 -0.153 0.000 0.983 231 S CB -0.677 62.373 63.200 -0.250 0.000 0.803 231 S HN 0.574 nan 8.310 nan 0.000 0.480 232 Y N 1.164 121.471 120.300 0.010 0.000 2.269 232 Y HA 0.281 4.831 4.550 0.001 0.000 0.294 232 Y C 2.701 178.612 175.900 0.018 0.000 1.120 232 Y CA 0.767 58.887 58.100 0.034 0.000 1.159 232 Y CB -0.351 38.165 38.460 0.094 0.000 1.024 232 Y HN 0.177 nan 8.280 nan 0.000 0.532 233 M N -0.760 118.929 119.600 0.148 0.000 2.358 233 M HA -0.160 4.320 4.480 0.001 0.000 0.264 233 M C 2.024 178.349 176.300 0.041 0.000 1.064 233 M CA 0.987 56.332 55.300 0.074 0.000 1.093 233 M CB -1.235 31.388 32.600 0.037 0.000 1.401 233 M HN 0.137 nan 8.290 nan 0.000 0.440 234 S N 1.246 116.960 115.700 0.023 0.000 2.343 234 S HA -0.061 4.410 4.470 0.001 0.000 0.219 234 S C 1.921 176.528 174.600 0.013 0.000 1.033 234 S CA 1.046 59.249 58.200 0.005 0.000 1.014 234 S CB -0.141 63.047 63.200 -0.021 0.000 0.915 234 S HN 0.354 nan 8.310 nan 0.000 0.435 235 I N 1.541 122.121 120.570 0.017 0.000 2.399 235 I HA -0.133 4.038 4.170 0.001 0.000 0.254 235 I C 1.767 177.908 176.117 0.041 0.000 1.146 235 I CA 1.376 62.693 61.300 0.028 0.000 1.412 235 I CB -1.413 36.614 38.000 0.044 0.000 1.076 235 I HN 0.284 nan 8.210 nan 0.000 0.432 236 L N 0.359 121.611 121.223 0.049 0.000 2.592 236 L HA 0.233 4.574 4.340 0.001 0.000 0.227 236 L C 1.194 178.084 176.870 0.032 0.000 1.127 236 L CA 0.281 55.147 54.840 0.042 0.000 0.884 236 L CB -0.404 41.682 42.059 0.045 0.000 1.065 236 L HN 0.430 nan 8.230 nan 0.000 0.457 237 G N 1.592 110.409 108.800 0.028 0.000 2.372 237 G HA2 -0.289 3.672 3.960 0.001 0.000 0.297 237 G HA3 -0.289 3.672 3.960 0.001 0.000 0.297 237 G C -0.178 174.737 174.900 0.024 0.000 1.005 237 G CA 0.402 45.516 45.100 0.023 0.000 1.173 237 G HN 0.298 nan 8.290 nan 0.000 0.511 238 M N -0.603 119.010 119.600 0.022 0.000 2.631 238 M HA 0.498 4.979 4.480 0.001 0.000 0.288 238 M C 0.158 176.465 176.300 0.012 0.000 1.260 238 M CA -0.786 54.525 55.300 0.019 0.000 0.842 238 M CB 2.463 35.075 32.600 0.019 0.000 1.743 238 M HN 0.212 nan 8.290 nan 0.000 0.461 239 T N 1.733 116.293 114.554 0.009 0.000 2.771 239 T HA 0.473 4.824 4.350 0.001 0.000 0.291 239 T C -2.556 172.134 174.700 -0.017 0.000 0.954 239 T CA -1.591 60.510 62.100 0.002 0.000 1.045 239 T CB 0.680 69.554 68.868 0.011 0.000 0.917 239 T HN 0.215 nan 8.240 nan 0.000 0.484 240 P HA 0.411 nan 4.420 nan 0.000 0.265 240 P C 0.348 177.600 177.300 -0.079 0.000 1.187 240 P CA 0.931 63.995 63.100 -0.059 0.000 0.766 240 P CB 0.206 31.881 31.700 -0.040 0.000 0.820 241 G N 1.182 109.877 108.800 -0.176 0.000 2.541 241 G HA2 -0.151 3.810 3.960 0.001 0.000 0.686 241 G HA3 -0.151 3.810 3.960 0.001 0.000 0.686 241 G C -0.285 174.462 174.900 -0.254 0.000 1.286 241 G CA -0.841 44.145 45.100 -0.190 0.000 0.894 241 G HN 0.262 nan 8.290 nan 0.000 0.575 242 F N 1.689 121.698 119.950 0.098 0.000 2.749 242 F HA 0.292 4.819 4.527 0.002 0.000 0.300 242 F C 2.599 178.472 175.800 0.121 0.000 1.103 242 F CA 1.096 59.170 58.000 0.123 0.000 1.342 242 F CB 0.169 39.279 39.000 0.184 0.000 1.098 242 F HN 0.734 nan 8.300 nan 0.000 0.586 243 G N 0.783 109.727 108.800 0.240 0.000 2.529 243 G HA2 -0.309 3.652 3.960 0.001 0.000 0.219 243 G HA3 -0.309 3.652 3.960 0.001 0.000 0.219 243 G C 1.276 176.262 174.900 0.143 0.000 1.177 243 G CA 1.570 46.772 45.100 0.170 0.000 0.773 243 G HN 0.444 nan 8.290 nan 0.000 0.573 244 D N -0.477 119.998 120.400 0.124 0.000 2.368 244 D HA 0.184 4.825 4.640 0.001 0.000 0.218 244 D C 0.417 176.792 176.300 0.126 0.000 1.112 244 D CA -0.081 53.981 54.000 0.103 0.000 0.834 244 D CB 0.322 41.166 40.800 0.073 0.000 0.953 244 D HN 0.041 nan 8.370 nan 0.000 0.505 245 K N -0.009 120.501 120.400 0.184 0.000 2.098 245 K HA 0.519 4.840 4.320 0.001 0.000 0.261 245 K C -0.383 176.373 176.600 0.260 0.000 0.987 245 K CA -0.336 56.081 56.287 0.216 0.000 0.916 245 K CB 1.855 34.511 32.500 0.260 0.000 1.039 245 K HN -0.154 nan 8.250 nan 0.000 0.455 246 T N 1.942 116.643 114.554 0.245 0.000 2.893 246 T HA 0.752 5.103 4.350 0.001 0.000 0.293 246 T C -1.748 173.125 174.700 0.288 0.000 1.027 246 T CA -0.665 61.562 62.100 0.211 0.000 0.988 246 T CB 0.219 69.150 68.868 0.105 0.000 1.043 246 T HN 0.412 nan 8.240 nan 0.000 0.461 247 F N 2.368 122.369 119.950 0.085 0.000 2.668 247 F HA 0.843 5.370 4.527 0.001 0.000 0.309 247 F C -1.736 174.098 175.800 0.056 0.000 1.117 247 F CA -1.173 56.873 58.000 0.078 0.000 0.951 247 F CB 0.979 40.041 39.000 0.102 0.000 1.323 247 F HN 0.449 nan 8.300 nan 0.000 0.451 248 V N 3.073 123.047 119.914 0.099 0.000 2.876 248 V HA 0.867 4.987 4.120 0.001 0.000 0.312 248 V C -1.991 174.196 176.094 0.155 0.000 1.085 248 V CA -0.661 61.636 62.300 -0.006 0.000 0.945 248 V CB 1.957 33.776 31.823 -0.008 0.000 1.017 248 V HN 1.249 nan 8.190 nan 0.000 0.428 249 V N 6.592 126.573 119.914 0.113 0.000 2.444 249 V HA 0.540 4.661 4.120 0.001 0.000 0.294 249 V C -0.366 175.788 176.094 0.100 0.000 1.022 249 V CA -0.345 62.050 62.300 0.157 0.000 0.850 249 V CB 1.592 33.554 31.823 0.232 0.000 0.992 249 V HN 1.098 nan 8.190 nan 0.000 0.426 250 Q N 5.356 125.211 119.800 0.093 0.000 2.337 250 Q HA 0.594 4.935 4.340 0.001 0.000 0.255 250 Q C -0.008 176.050 176.000 0.097 0.000 0.997 250 Q CA 0.514 56.366 55.803 0.081 0.000 0.925 250 Q CB 0.860 29.640 28.738 0.069 0.000 1.212 250 Q HN 1.621 nan 8.270 nan 0.000 0.436 251 G N 3.853 112.721 108.800 0.113 0.000 3.444 251 G HA2 -0.194 3.767 3.960 0.001 0.000 0.685 251 G HA3 -0.194 3.767 3.960 0.001 0.000 0.685 251 G C -1.213 173.806 174.900 0.199 0.000 1.145 251 G CA -0.716 44.461 45.100 0.129 0.000 0.973 251 G HN 0.588 nan 8.290 nan 0.000 0.525 252 F N 3.841 123.790 119.950 -0.002 0.000 2.942 252 F HA 0.574 5.102 4.527 0.001 0.000 0.324 252 F C 1.039 176.817 175.800 -0.037 0.000 1.265 252 F CA -0.146 57.836 58.000 -0.030 0.000 1.255 252 F CB 0.096 39.071 39.000 -0.042 0.000 1.048 252 F HN 0.720 nan 8.300 nan 0.000 0.512 253 G N 0.646 109.390 108.800 -0.093 0.000 2.782 253 G HA2 0.057 4.018 3.960 0.001 0.000 0.201 253 G HA3 0.057 4.018 3.960 0.001 0.000 0.201 253 G C 0.733 175.517 174.900 -0.193 0.000 1.374 253 G CA -0.462 44.556 45.100 -0.137 0.000 1.039 253 G HN 0.304 nan 8.290 nan 0.000 0.576 254 N N -0.902 117.743 118.700 -0.091 0.000 2.120 254 N HA -0.154 4.587 4.740 0.001 0.000 0.188 254 N C 2.301 177.840 175.510 0.048 0.000 1.024 254 N CA 1.419 54.459 53.050 -0.017 0.000 0.852 254 N CB -0.030 38.475 38.487 0.030 0.000 1.003 254 N HN 0.242 nan 8.380 nan 0.000 0.424 255 V N -0.106 119.822 119.914 0.024 0.000 2.407 255 V HA 0.099 4.220 4.120 0.001 0.000 0.245 255 V C 2.000 178.109 176.094 0.025 0.000 1.041 255 V CA 1.989 64.319 62.300 0.050 0.000 1.040 255 V CB -0.965 30.888 31.823 0.049 0.000 0.671 255 V HN 0.257 nan 8.190 nan 0.000 0.455 256 G N 0.662 109.458 108.800 -0.005 0.000 2.433 256 G HA2 -0.269 3.691 3.960 0.001 0.000 0.216 256 G HA3 -0.269 3.691 3.960 0.001 0.000 0.216 256 G C 1.536 176.414 174.900 -0.036 0.000 1.186 256 G CA 1.371 46.492 45.100 0.034 0.000 0.779 256 G HN 0.572 nan 8.290 nan 0.000 0.543 257 L N 0.302 121.315 121.223 -0.350 0.000 2.012 257 L HA -0.071 4.270 4.340 0.001 0.000 0.210 257 L C 2.535 179.157 176.870 -0.413 0.000 1.073 257 L CA 2.310 56.782 54.840 -0.613 0.000 0.748 257 L CB -1.120 40.287 42.059 -1.086 0.000 0.891 257 L HN 0.413 nan 8.230 nan 0.000 0.431 258 H N -1.574 117.378 119.070 -0.197 0.000 2.470 258 H HA 0.051 4.607 4.556 0.001 0.000 0.289 258 H C 2.260 177.463 175.328 -0.208 0.000 1.033 258 H CA 1.003 56.888 56.048 -0.272 0.000 1.331 258 H CB 0.094 29.740 29.762 -0.194 0.000 1.414 258 H HN 0.340 nan 8.280 nan 0.000 0.545 259 S N 0.380 116.114 115.700 0.056 0.000 2.382 259 S HA -0.197 4.274 4.470 0.001 0.000 0.228 259 S C 2.100 176.713 174.600 0.022 0.000 1.027 259 S CA 1.137 59.385 58.200 0.080 0.000 0.991 259 S CB -0.147 63.097 63.200 0.074 0.000 0.823 259 S HN 0.393 nan 8.310 nan 0.000 0.469 260 M N 1.307 120.958 119.600 0.085 0.000 2.067 260 M HA -0.155 4.325 4.480 0.001 0.000 0.260 260 M C 2.209 178.578 176.300 0.115 0.000 1.069 260 M CA 1.496 56.934 55.300 0.230 0.000 1.117 260 M CB -0.149 32.617 32.600 0.276 0.000 1.334 260 M HN 0.163 nan 8.290 nan 0.000 0.407 261 R N -0.851 119.608 120.500 -0.068 0.000 2.080 261 R HA -0.201 4.140 4.340 0.001 0.000 0.236 261 R C 2.021 178.255 176.300 -0.110 0.000 1.137 261 R CA 2.412 58.428 56.100 -0.141 0.000 0.943 261 R CB -0.822 29.274 30.300 -0.341 0.000 0.846 261 R HN 0.515 nan 8.270 nan 0.000 0.431 262 Y N 0.624 120.882 120.300 -0.070 0.000 2.181 262 Y HA -0.198 4.353 4.550 0.001 0.000 0.288 262 Y C 2.341 178.029 175.900 -0.353 0.000 1.146 262 Y CA 0.692 58.623 58.100 -0.282 0.000 1.164 262 Y CB -0.186 38.025 38.460 -0.415 0.000 0.982 262 Y HN -0.001 nan 8.280 nan 0.000 0.515 263 L N -0.988 120.164 121.223 -0.118 0.000 2.093 263 L HA -0.249 4.092 4.340 0.001 0.000 0.208 263 L C 2.590 179.439 176.870 -0.035 0.000 1.085 263 L CA 1.318 56.003 54.840 -0.258 0.000 0.755 263 L CB -0.717 40.961 42.059 -0.635 0.000 0.904 263 L HN 0.412 nan 8.230 nan 0.000 0.435 264 H N 0.847 119.944 119.070 0.045 0.000 2.319 264 H HA -0.231 4.326 4.556 0.001 0.000 0.299 264 H C 2.445 177.795 175.328 0.037 0.000 1.092 264 H CA 2.039 58.156 56.048 0.115 0.000 1.302 264 H CB 0.153 29.982 29.762 0.111 0.000 1.373 264 H HN 0.224 nan 8.280 nan 0.000 0.497 265 R N -0.265 120.226 120.500 -0.015 0.000 2.105 265 R HA -0.142 4.199 4.340 0.001 0.000 0.239 265 R C 0.993 177.132 176.300 -0.269 0.000 1.135 265 R CA 1.551 57.564 56.100 -0.145 0.000 0.967 265 R CB -0.266 29.991 30.300 -0.072 0.000 0.861 265 R HN 0.199 nan 8.270 nan 0.000 0.442 266 F N -0.115 119.706 119.950 -0.216 0.000 2.660 266 F HA 0.319 4.846 4.527 0.001 0.000 0.297 266 F C 1.279 177.071 175.800 -0.014 0.000 1.132 266 F CA 0.618 58.554 58.000 -0.107 0.000 1.372 266 F CB 1.102 40.055 39.000 -0.079 0.000 1.003 266 F HN 0.349 nan 8.300 nan 0.000 0.524 267 G N -0.048 108.775 108.800 0.039 0.000 2.175 267 G HA2 -0.155 3.805 3.960 0.001 0.000 0.244 267 G HA3 -0.155 3.805 3.960 0.001 0.000 0.244 267 G C 0.470 175.465 174.900 0.158 0.000 0.982 267 G CA -0.153 44.990 45.100 0.071 0.000 0.641 267 G HN 0.647 nan 8.290 nan 0.000 0.527 268 A N -0.200 122.737 122.820 0.196 0.000 2.313 268 A HA 0.702 5.023 4.320 0.001 0.000 0.261 268 A C 0.446 178.259 177.584 0.381 0.000 1.090 268 A CA 0.742 52.979 52.037 0.333 0.000 0.807 268 A CB 0.627 19.815 19.000 0.314 0.000 1.055 268 A HN 0.682 nan 8.150 nan 0.000 0.492 269 K N 0.624 121.254 120.400 0.384 0.000 2.413 269 K HA 0.421 4.741 4.320 0.001 0.000 0.257 269 K C -1.223 175.304 176.600 -0.122 0.000 0.946 269 K CA -0.503 55.899 56.287 0.191 0.000 0.823 269 K CB 1.280 33.835 32.500 0.091 0.000 1.109 269 K HN 0.751 nan 8.250 nan 0.000 0.427 270 C N 7.632 126.709 119.300 -0.372 0.000 2.373 270 C HA 0.348 4.809 4.460 0.001 0.000 0.354 270 C C 1.525 176.246 174.990 -0.447 0.000 1.249 270 C CA -0.688 57.782 59.018 -0.912 0.000 1.784 270 C CB -1.417 25.879 27.740 -0.739 0.000 2.408 270 C HN 0.948 nan 8.230 nan 0.000 0.542 271 I N 4.063 124.397 120.570 -0.393 0.000 3.860 271 I HA 0.289 4.460 4.170 0.001 0.000 0.319 271 I C 0.391 176.388 176.117 -0.201 0.000 1.279 271 I CA 0.279 61.419 61.300 -0.266 0.000 1.220 271 I CB -0.421 37.475 38.000 -0.174 0.000 1.027 271 I HN 0.706 nan 8.210 nan 0.000 0.428 272 T N -0.910 113.530 114.554 -0.190 0.000 3.087 272 T HA 0.612 4.963 4.350 0.001 0.000 0.351 272 T C -0.959 173.656 174.700 -0.141 0.000 1.520 272 T CA -0.620 61.420 62.100 -0.100 0.000 1.111 272 T CB 1.977 70.810 68.868 -0.058 0.000 1.353 272 T HN -0.090 nan 8.240 nan 0.000 0.481 273 V N 1.438 121.276 119.914 -0.126 0.000 2.623 273 V HA 0.837 4.957 4.120 0.001 0.000 0.304 273 V C 0.660 176.713 176.094 -0.068 0.000 1.054 273 V CA -0.457 61.766 62.300 -0.129 0.000 0.882 273 V CB 1.943 33.590 31.823 -0.293 0.000 1.002 273 V HN 1.374 nan 8.190 nan 0.000 0.424 274 G N 2.687 111.482 108.800 -0.008 0.000 2.371 274 G HA2 0.734 4.694 3.960 0.001 0.000 0.326 274 G HA3 0.734 4.694 3.960 0.001 0.000 0.326 274 G C -0.896 174.033 174.900 0.048 0.000 1.127 274 G CA -0.150 44.967 45.100 0.028 0.000 0.885 274 G HN 0.511 nan 8.290 nan 0.000 0.477 275 E N -0.142 120.089 120.200 0.052 0.000 2.445 275 E HA 0.285 4.636 4.350 0.001 0.000 0.273 275 E C 1.345 177.984 176.600 0.066 0.000 0.961 275 E CA -0.409 56.034 56.400 0.071 0.000 0.807 275 E CB 1.808 31.551 29.700 0.071 0.000 1.362 275 E HN 0.440 nan 8.360 nan 0.000 0.453 276 S N -0.040 115.702 115.700 0.070 0.000 2.419 276 S HA -0.178 4.292 4.470 0.001 0.000 0.233 276 S C 0.917 175.549 174.600 0.054 0.000 1.016 276 S CA 1.858 60.095 58.200 0.061 0.000 0.974 276 S CB -0.210 63.028 63.200 0.062 0.000 0.786 276 S HN 0.501 nan 8.310 nan 0.000 0.492 277 D N 0.689 121.124 120.400 0.058 0.000 2.301 277 D HA 0.418 5.059 4.640 0.001 0.000 0.206 277 D C 1.035 177.365 176.300 0.050 0.000 0.979 277 D CA 0.761 54.792 54.000 0.052 0.000 0.874 277 D CB -0.360 40.474 40.800 0.057 0.000 0.968 277 D HN 0.623 nan 8.370 nan 0.000 0.510 278 G N -1.506 107.327 108.800 0.055 0.000 2.342 278 G HA2 0.459 4.420 3.960 0.001 0.000 0.297 278 G HA3 0.459 4.420 3.960 0.001 0.000 0.297 278 G C -1.537 173.402 174.900 0.065 0.000 1.313 278 G CA -0.613 44.521 45.100 0.058 0.000 0.830 278 G HN 0.058 nan 8.290 nan 0.000 0.506 279 S N -0.803 114.952 115.700 0.093 0.000 2.600 279 S HA 0.829 5.300 4.470 0.001 0.000 0.300 279 S C -0.189 174.491 174.600 0.134 0.000 1.087 279 S CA -0.557 57.708 58.200 0.109 0.000 0.965 279 S CB 1.530 64.840 63.200 0.183 0.000 1.089 279 S HN 1.112 nan 8.310 nan 0.000 0.496 280 I N -1.216 119.410 120.570 0.092 0.000 2.892 280 I HA 0.906 5.077 4.170 0.001 0.000 0.306 280 I C -1.817 174.396 176.117 0.160 0.000 1.078 280 I CA -0.921 60.456 61.300 0.129 0.000 1.032 280 I CB 2.038 40.063 38.000 0.042 0.000 1.229 280 I HN 0.761 nan 8.210 nan 0.000 0.435 281 W N 4.390 125.665 121.300 -0.041 0.000 3.372 281 W HA 0.591 5.251 4.660 0.001 0.000 0.315 281 W C -2.009 174.471 176.519 -0.064 0.000 1.223 281 W CA -0.651 56.619 57.345 -0.124 0.000 1.202 281 W CB 1.720 31.068 29.460 -0.186 0.000 1.367 281 W HN 0.801 nan 8.180 nan 0.000 0.531 282 N N 5.758 124.003 118.700 -0.759 0.000 2.976 282 N HA 0.208 4.949 4.740 0.001 0.000 0.249 282 N C -2.406 172.670 175.510 -0.722 0.000 1.258 282 N CA -0.968 51.629 53.050 -0.754 0.000 0.864 282 N CB 1.958 40.238 38.487 -0.345 0.000 1.551 282 N HN 0.013 nan 8.380 nan 0.000 0.607 283 P HA -0.018 nan 4.420 nan 0.000 0.236 283 P C 0.045 177.182 177.300 -0.273 0.000 1.172 283 P CA 0.741 63.551 63.100 -0.484 0.000 0.759 283 P CB 0.272 31.730 31.700 -0.403 0.000 0.843 284 D N -0.857 119.382 120.400 -0.268 0.000 2.305 284 D HA 0.192 4.833 4.640 0.001 0.000 0.206 284 D C 1.213 177.443 176.300 -0.117 0.000 0.974 284 D CA 1.018 54.924 54.000 -0.156 0.000 0.871 284 D CB 0.144 40.860 40.800 -0.140 0.000 0.947 284 D HN 0.119 nan 8.370 nan 0.000 0.516 285 G N 0.177 108.885 108.800 -0.153 0.000 2.528 285 G HA2 -0.013 3.948 3.960 0.001 0.000 0.681 285 G HA3 -0.013 3.948 3.960 0.001 0.000 0.681 285 G C -1.103 173.740 174.900 -0.095 0.000 1.340 285 G CA -0.910 44.127 45.100 -0.106 0.000 0.855 285 G HN 0.060 nan 8.290 nan 0.000 0.649 286 I N 0.684 121.187 120.570 -0.113 0.000 2.474 286 I HA 0.369 4.540 4.170 0.001 0.000 0.294 286 I C -0.420 175.605 176.117 -0.152 0.000 1.005 286 I CA -0.753 60.491 61.300 -0.094 0.000 1.113 286 I CB 2.204 40.108 38.000 -0.160 0.000 1.289 286 I HN 0.603 nan 8.210 nan 0.000 0.436 287 D N 7.316 127.650 120.400 -0.111 0.000 2.347 287 D HA 0.259 4.900 4.640 0.001 0.000 0.235 287 D C -1.761 174.402 176.300 -0.229 0.000 1.149 287 D CA -1.688 52.178 54.000 -0.223 0.000 0.850 287 D CB 1.554 42.306 40.800 -0.079 0.000 1.061 287 D HN 0.176 nan 8.370 nan 0.000 0.487 288 P HA -0.204 nan 4.420 nan 0.000 0.216 288 P C 1.057 178.321 177.300 -0.060 0.000 1.150 288 P CA 1.029 64.052 63.100 -0.129 0.000 0.843 288 P CB 0.241 31.864 31.700 -0.128 0.000 0.787 289 K N 0.403 120.758 120.400 -0.076 0.000 2.097 289 K HA -0.136 4.185 4.320 0.001 0.000 0.205 289 K C 1.895 178.509 176.600 0.023 0.000 1.050 289 K CA 1.567 57.844 56.287 -0.016 0.000 0.938 289 K CB -0.649 31.848 32.500 -0.005 0.000 0.718 289 K HN 0.152 nan 8.250 nan 0.000 0.442 290 E N 0.094 120.313 120.200 0.030 0.000 2.072 290 E HA -0.140 4.210 4.350 0.001 0.000 0.190 290 E C 2.047 178.679 176.600 0.053 0.000 0.982 290 E CA 0.865 57.341 56.400 0.126 0.000 0.803 290 E CB -0.179 29.668 29.700 0.245 0.000 0.755 290 E HN 0.203 nan 8.360 nan 0.000 0.453 291 L N 1.298 122.370 121.223 -0.251 0.000 2.012 291 L HA -0.250 4.091 4.340 0.001 0.000 0.210 291 L C 2.692 179.538 176.870 -0.039 0.000 1.073 291 L CA 1.587 56.097 54.840 -0.548 0.000 0.748 291 L CB -0.214 41.403 42.059 -0.737 0.000 0.891 291 L HN 0.233 nan 8.230 nan 0.000 0.431 292 E N -0.285 119.992 120.200 0.128 0.000 2.051 292 E HA -0.261 4.089 4.350 0.001 0.000 0.192 292 E C 1.673 178.351 176.600 0.130 0.000 0.991 292 E CA 1.536 58.057 56.400 0.202 0.000 0.799 292 E CB 0.080 29.825 29.700 0.076 0.000 0.748 292 E HN 0.459 nan 8.360 nan 0.000 0.449 293 D N 0.039 120.503 120.400 0.108 0.000 2.123 293 D HA -0.182 4.459 4.640 0.001 0.000 0.196 293 D C 1.648 178.024 176.300 0.127 0.000 0.992 293 D CA 0.875 54.932 54.000 0.095 0.000 0.833 293 D CB -0.460 40.400 40.800 0.101 0.000 0.954 293 D HN 0.208 nan 8.370 nan 0.000 0.455 294 F N 1.680 121.675 119.950 0.075 0.000 2.069 294 F HA -0.239 4.290 4.527 0.003 0.000 0.298 294 F C 2.304 178.182 175.800 0.129 0.000 1.113 294 F CA 1.629 59.721 58.000 0.153 0.000 1.214 294 F CB -0.075 39.057 39.000 0.220 0.000 0.978 294 F HN -0.215 nan 8.300 nan 0.000 0.474 295 K N 0.798 121.386 120.400 0.312 0.000 2.063 295 K HA -0.177 4.143 4.320 0.001 0.000 0.208 295 K C 1.944 178.583 176.600 0.065 0.000 1.048 295 K CA 1.969 58.386 56.287 0.216 0.000 0.928 295 K CB -0.829 31.857 32.500 0.309 0.000 0.713 295 K HN 0.468 nan 8.250 nan 0.000 0.442 296 L N 0.233 121.476 121.223 0.034 0.000 2.131 296 L HA -0.181 4.160 4.340 0.001 0.000 0.210 296 L C 2.630 179.434 176.870 -0.110 0.000 1.092 296 L CA 1.430 56.255 54.840 -0.025 0.000 0.759 296 L CB -0.406 41.641 42.059 -0.019 0.000 0.903 296 L HN 0.346 nan 8.230 nan 0.000 0.435 297 Q N -0.366 119.302 119.800 -0.220 0.000 2.137 297 Q HA -0.147 4.194 4.340 0.001 0.000 0.198 297 Q C 1.407 177.045 176.000 -0.603 0.000 0.960 297 Q CA 1.762 57.294 55.803 -0.452 0.000 0.847 297 Q CB 0.088 28.438 28.738 -0.646 0.000 0.915 297 Q HN 0.594 nan 8.270 nan 0.000 0.448 298 H N -2.528 116.382 119.070 -0.267 0.000 3.058 298 H HA 0.410 4.966 4.556 0.001 0.000 0.266 298 H C 0.672 175.938 175.328 -0.104 0.000 1.135 298 H CA 0.187 56.093 56.048 -0.237 0.000 1.174 298 H CB 1.198 30.698 29.762 -0.437 0.000 1.581 298 H HN 0.312 nan 8.280 nan 0.000 0.553 299 G N 1.275 110.091 108.800 0.026 0.000 2.179 299 G HA2 -0.297 3.664 3.960 0.001 0.000 0.257 299 G HA3 -0.297 3.664 3.960 0.001 0.000 0.257 299 G C 0.300 175.259 174.900 0.098 0.000 1.010 299 G CA 1.017 46.152 45.100 0.058 0.000 0.736 299 G HN 0.580 nan 8.290 nan 0.000 0.513 300 T N -1.758 112.880 114.554 0.139 0.000 2.830 300 T HA 0.505 4.856 4.350 0.001 0.000 0.322 300 T C 1.301 176.176 174.700 0.291 0.000 1.501 300 T CA 0.025 62.229 62.100 0.174 0.000 1.036 300 T CB 0.921 69.877 68.868 0.147 0.000 1.379 300 T HN 0.941 nan 8.240 nan 0.000 0.493 301 I N 1.244 121.942 120.570 0.214 0.000 3.228 301 I HA 0.445 4.615 4.170 0.001 0.000 0.279 301 I C 0.479 176.701 176.117 0.174 0.000 1.221 301 I CA 0.011 61.411 61.300 0.167 0.000 1.458 301 I CB -0.097 37.834 38.000 -0.116 0.000 1.105 301 I HN 0.358 nan 8.210 nan 0.000 0.445 302 L N 3.504 124.835 121.223 0.180 0.000 2.540 302 L HA 0.225 4.565 4.340 0.001 0.000 0.276 302 L C 1.323 178.309 176.870 0.194 0.000 1.212 302 L CA 1.085 56.007 54.840 0.137 0.000 0.893 302 L CB 0.133 42.255 42.059 0.105 0.000 1.138 302 L HN 0.609 nan 8.230 nan 0.000 0.491 303 G N 2.845 111.703 108.800 0.097 0.000 2.157 303 G HA2 -0.308 3.652 3.960 0.001 0.000 0.239 303 G HA3 -0.308 3.652 3.960 0.001 0.000 0.239 303 G C 0.071 174.945 174.900 -0.042 0.000 0.982 303 G CA -0.478 44.673 45.100 0.085 0.000 0.650 303 G HN 0.494 nan 8.290 nan 0.000 0.527 304 F N 2.451 122.081 119.950 -0.534 0.000 2.593 304 F HA 0.413 4.940 4.527 0.000 0.000 0.393 304 F C -0.226 175.288 175.800 -0.478 0.000 1.037 304 F CA -1.332 56.032 58.000 -1.060 0.000 1.195 304 F CB 0.875 39.338 39.000 -0.896 0.000 1.034 304 F HN -0.048 nan 8.300 nan 0.000 0.552 305 P HA -0.201 nan 4.420 nan 0.000 0.216 305 P C 0.343 177.231 177.300 -0.686 0.000 1.150 305 P CA 1.824 64.567 63.100 -0.595 0.000 0.843 305 P CB 0.113 31.546 31.700 -0.444 0.000 0.787 306 K N -1.006 118.672 120.400 -1.202 0.000 2.684 306 K HA 0.562 4.882 4.320 0.001 0.000 0.215 306 K C 0.291 176.659 176.600 -0.388 0.000 1.073 306 K CA -0.118 55.762 56.287 -0.678 0.000 1.197 306 K CB 0.506 32.660 32.500 -0.577 0.000 0.955 306 K HN 0.044 nan 8.250 nan 0.000 0.473 307 A N 0.665 123.307 122.820 -0.297 0.000 2.601 307 A HA 0.591 4.912 4.320 0.001 0.000 0.291 307 A C -1.564 175.999 177.584 -0.035 0.000 1.075 307 A CA -0.967 51.016 52.037 -0.089 0.000 0.671 307 A CB 1.037 20.081 19.000 0.072 0.000 1.277 307 A HN 0.099 nan 8.150 nan 0.000 0.417 308 K N 1.181 121.613 120.400 0.054 0.000 2.185 308 K HA 0.521 4.842 4.320 0.001 0.000 0.269 308 K C -0.242 176.466 176.600 0.180 0.000 0.987 308 K CA -0.503 55.855 56.287 0.120 0.000 0.865 308 K CB 0.949 33.568 32.500 0.199 0.000 1.090 308 K HN 0.480 nan 8.250 nan 0.000 0.450 309 I N 4.323 124.963 120.570 0.117 0.000 2.886 309 I HA -0.144 4.026 4.170 0.001 0.000 0.293 309 I C 0.073 176.280 176.117 0.151 0.000 1.157 309 I CA 0.315 61.684 61.300 0.115 0.000 1.472 309 I CB -1.530 36.507 38.000 0.062 0.000 1.492 309 I HN 0.576 nan 8.210 nan 0.000 0.652 310 Y N 5.753 126.099 120.300 0.077 0.000 2.425 310 Y HA 0.170 4.720 4.550 0.001 0.000 0.331 310 Y C 0.546 176.429 175.900 -0.027 0.000 1.157 310 Y CA 0.019 58.142 58.100 0.037 0.000 1.372 310 Y CB 0.646 39.140 38.460 0.056 0.000 1.253 310 Y HN 0.505 nan 8.280 nan 0.000 0.536 311 E N 3.399 123.190 120.200 -0.682 0.000 2.171 311 E HA 0.661 5.012 4.350 0.001 0.000 0.271 311 E C -0.539 175.561 176.600 -0.833 0.000 0.916 311 E CA 0.132 56.214 56.400 -0.531 0.000 0.774 311 E CB 1.460 30.969 29.700 -0.318 0.000 1.128 311 E HN 0.976 nan 8.360 nan 0.000 0.403 312 G N 1.808 110.364 108.800 -0.407 0.000 2.484 312 G HA2 -0.045 3.916 3.960 0.001 0.000 0.685 312 G HA3 -0.045 3.916 3.960 0.001 0.000 0.685 312 G C -0.666 174.250 174.900 0.027 0.000 1.294 312 G CA -0.481 44.472 45.100 -0.245 0.000 0.879 312 G HN 0.532 nan 8.290 nan 0.000 0.646 313 S N -0.407 115.332 115.700 0.065 0.000 2.525 313 S HA 0.187 4.658 4.470 0.001 0.000 0.285 313 S C 1.887 176.579 174.600 0.154 0.000 1.283 313 S CA 0.355 58.612 58.200 0.095 0.000 1.072 313 S CB 0.381 63.616 63.200 0.059 0.000 0.867 313 S HN 1.587 nan 8.310 nan 0.000 0.492 314 I N 6.205 126.853 120.570 0.130 0.000 2.315 314 I HA -0.197 3.973 4.170 0.001 0.000 0.251 314 I C 1.679 177.819 176.117 0.038 0.000 1.125 314 I CA 1.736 63.075 61.300 0.065 0.000 1.392 314 I CB -0.134 37.896 38.000 0.050 0.000 1.065 314 I HN 0.818 nan 8.210 nan 0.000 0.424 315 L N -0.214 121.045 121.223 0.060 0.000 2.362 315 L HA -0.130 4.211 4.340 0.001 0.000 0.219 315 L C 1.602 178.510 176.870 0.063 0.000 1.134 315 L CA 1.093 55.971 54.840 0.063 0.000 0.807 315 L CB -0.548 41.556 42.059 0.076 0.000 0.927 315 L HN 0.324 nan 8.230 nan 0.000 0.447 316 E N -1.083 119.153 120.200 0.059 0.000 2.538 316 E HA 0.124 4.474 4.350 0.001 0.000 0.207 316 E C 0.137 176.755 176.600 0.030 0.000 1.002 316 E CA -0.306 56.127 56.400 0.055 0.000 0.952 316 E CB 0.879 30.613 29.700 0.056 0.000 1.031 316 E HN 0.069 nan 8.360 nan 0.000 0.476 317 V N 2.202 122.106 119.914 -0.017 0.000 2.872 317 V HA -0.094 4.027 4.120 0.001 0.000 0.307 317 V C 0.258 176.335 176.094 -0.028 0.000 1.072 317 V CA 0.270 62.500 62.300 -0.118 0.000 1.148 317 V CB 0.748 32.416 31.823 -0.258 0.000 0.954 317 V HN 0.198 nan 8.190 nan 0.000 0.490 318 D N 3.632 124.030 120.400 -0.003 0.000 2.339 318 D HA 0.456 5.097 4.640 0.001 0.000 0.256 318 D C -0.280 176.071 176.300 0.085 0.000 1.214 318 D CA -0.028 54.008 54.000 0.059 0.000 0.877 318 D CB 0.221 41.075 40.800 0.089 0.000 1.111 318 D HN 0.866 nan 8.370 nan 0.000 0.478 319 C N 2.102 121.445 119.300 0.071 0.000 3.259 319 C HA 0.428 4.889 4.460 0.001 0.000 0.344 319 C C 0.662 175.702 174.990 0.083 0.000 1.401 319 C CA -0.752 58.314 59.018 0.081 0.000 1.219 319 C CB 1.111 28.895 27.740 0.074 0.000 1.521 319 C HN 0.529 nan 8.230 nan 0.000 0.455 320 D N 0.549 121.013 120.400 0.107 0.000 2.149 320 D HA 0.153 4.794 4.640 0.001 0.000 0.206 320 D C 0.375 176.729 176.300 0.091 0.000 0.967 320 D CA 1.515 55.573 54.000 0.097 0.000 0.848 320 D CB 0.206 41.076 40.800 0.115 0.000 0.998 320 D HN 0.631 nan 8.370 nan 0.000 0.474 321 I N 1.677 122.336 120.570 0.148 0.000 2.382 321 I HA 0.186 4.357 4.170 0.001 0.000 0.286 321 I C -0.804 175.401 176.117 0.148 0.000 1.002 321 I CA -0.919 60.463 61.300 0.136 0.000 1.135 321 I CB 2.245 40.355 38.000 0.184 0.000 1.288 321 I HN -0.174 nan 8.210 nan 0.000 0.448 322 L N 8.359 129.621 121.223 0.064 0.000 2.264 322 L HA 0.506 4.846 4.340 0.001 0.000 0.289 322 L C -0.455 176.451 176.870 0.060 0.000 1.044 322 L CA 0.052 54.929 54.840 0.062 0.000 0.807 322 L CB 0.782 42.846 42.059 0.008 0.000 1.192 322 L HN 0.429 nan 8.230 nan 0.000 0.425 323 I N 8.107 128.743 120.570 0.111 0.000 2.442 323 I HA 0.286 4.457 4.170 0.001 0.000 0.279 323 I C -2.102 174.066 176.117 0.085 0.000 1.081 323 I CA -1.722 59.635 61.300 0.095 0.000 1.197 323 I CB 0.972 39.054 38.000 0.138 0.000 1.394 323 I HN 0.465 nan 8.210 nan 0.000 0.488 324 P HA 0.105 nan 4.420 nan 0.000 0.270 324 P C 0.013 177.351 177.300 0.062 0.000 1.242 324 P CA 0.003 63.140 63.100 0.061 0.000 0.768 324 P CB 1.326 33.057 31.700 0.053 0.000 0.820 325 A N 2.779 125.641 122.820 0.071 0.000 2.585 325 A HA 0.597 4.918 4.320 0.001 0.000 0.281 325 A C 0.779 178.403 177.584 0.066 0.000 0.945 325 A CA 0.273 52.350 52.037 0.068 0.000 1.031 325 A CB 0.083 19.130 19.000 0.077 0.000 1.221 325 A HN 0.489 nan 8.150 nan 0.000 0.496 326 A N -0.472 122.386 122.820 0.063 0.000 2.185 326 A HA 0.824 5.145 4.320 0.001 0.000 0.208 326 A C 0.812 178.430 177.584 0.057 0.000 2.237 326 A CA 0.654 52.728 52.037 0.061 0.000 1.587 326 A CB -0.052 18.985 19.000 0.061 0.000 1.091 326 A HN 0.389 nan 8.150 nan 0.000 0.449 327 S N 0.015 115.743 115.700 0.047 0.000 2.786 327 S HA 0.542 5.012 4.470 0.001 0.000 0.307 327 S C -0.853 173.751 174.600 0.006 0.000 1.121 327 S CA -0.641 57.581 58.200 0.036 0.000 0.975 327 S CB 0.854 64.069 63.200 0.026 0.000 1.220 327 S HN 0.506 nan 8.310 nan 0.000 0.550 328 E N 1.073 121.242 120.200 -0.051 0.000 2.374 328 E HA 0.354 4.704 4.350 0.001 0.000 0.260 328 E C -0.649 175.856 176.600 -0.158 0.000 1.101 328 E CA -0.553 55.740 56.400 -0.178 0.000 0.907 328 E CB 0.054 29.427 29.700 -0.546 0.000 1.014 328 E HN 0.472 nan 8.360 nan 0.000 0.427 329 K N 0.781 121.086 120.400 -0.158 0.000 3.096 329 K HA -0.250 4.070 4.320 0.001 0.000 0.266 329 K C 0.361 176.939 176.600 -0.037 0.000 1.043 329 K CA 0.163 56.388 56.287 -0.104 0.000 0.758 329 K CB -0.985 31.415 32.500 -0.167 0.000 1.260 329 K HN 0.443 nan 8.250 nan 0.000 0.481 330 Q N -0.174 119.626 119.800 -0.001 0.000 2.212 330 Q HA 0.039 4.380 4.340 0.001 0.000 0.199 330 Q C 0.449 176.480 176.000 0.051 0.000 0.950 330 Q CA 0.758 56.577 55.803 0.026 0.000 0.863 330 Q CB 0.255 29.017 28.738 0.040 0.000 0.944 330 Q HN 0.260 nan 8.270 nan 0.000 0.465 331 L N 2.261 123.531 121.223 0.079 0.000 2.259 331 L HA 0.276 4.616 4.340 0.001 0.000 0.288 331 L C 0.444 177.340 176.870 0.044 0.000 1.051 331 L CA -0.028 54.880 54.840 0.112 0.000 0.824 331 L CB 0.761 42.975 42.059 0.259 0.000 1.206 331 L HN 0.059 nan 8.230 nan 0.000 0.429 332 T N -1.172 113.381 114.554 -0.001 0.000 2.927 332 T HA 0.374 4.725 4.350 0.001 0.000 0.286 332 T C 1.137 175.788 174.700 -0.080 0.000 1.040 332 T CA -0.746 61.333 62.100 -0.035 0.000 1.010 332 T CB 1.532 70.386 68.868 -0.023 0.000 1.177 332 T HN 0.448 nan 8.240 nan 0.000 0.546 333 K N 0.246 120.599 120.400 -0.079 0.000 2.127 333 K HA -0.176 4.145 4.320 0.001 0.000 0.208 333 K C 2.310 178.864 176.600 -0.077 0.000 1.047 333 K CA 2.085 58.317 56.287 -0.091 0.000 0.927 333 K CB -0.566 31.896 32.500 -0.063 0.000 0.716 333 K HN 0.618 nan 8.250 nan 0.000 0.450 334 S N 1.418 117.088 115.700 -0.050 0.000 2.343 334 S HA -0.152 4.319 4.470 0.001 0.000 0.219 334 S C 1.419 176.001 174.600 -0.029 0.000 1.033 334 S CA 1.696 59.876 58.200 -0.034 0.000 1.014 334 S CB -0.464 62.723 63.200 -0.021 0.000 0.915 334 S HN 0.551 nan 8.310 nan 0.000 0.435 335 N N 1.875 120.563 118.700 -0.019 0.000 2.353 335 N HA 0.265 5.006 4.740 0.001 0.000 0.185 335 N C 1.312 176.829 175.510 0.011 0.000 1.098 335 N CA 0.778 53.831 53.050 0.006 0.000 0.872 335 N CB -0.509 37.996 38.487 0.030 0.000 0.970 335 N HN 0.326 nan 8.380 nan 0.000 0.467 336 A N 1.699 124.480 122.820 -0.065 0.000 1.940 336 A HA -0.031 4.290 4.320 0.001 0.000 0.219 336 A C -0.281 177.261 177.584 -0.070 0.000 1.176 336 A CA 1.174 53.103 52.037 -0.180 0.000 0.631 336 A CB -1.437 17.240 19.000 -0.539 0.000 0.814 336 A HN 0.312 nan 8.150 nan 0.000 0.446 337 P HA -0.061 nan 4.420 nan 0.000 0.237 337 P C 0.658 177.979 177.300 0.036 0.000 1.178 337 P CA 1.024 64.117 63.100 -0.012 0.000 0.766 337 P CB 0.025 31.710 31.700 -0.025 0.000 0.876 338 R N -1.012 119.520 120.500 0.053 0.000 2.698 338 R HA 0.210 4.550 4.340 0.001 0.000 0.422 338 R C 0.789 177.140 176.300 0.085 0.000 1.073 338 R CA -0.052 56.084 56.100 0.060 0.000 1.054 338 R CB -0.532 29.789 30.300 0.034 0.000 1.373 338 R HN 0.010 nan 8.270 nan 0.000 0.593 339 V N -0.104 119.894 119.914 0.139 0.000 2.649 339 V HA -0.069 4.052 4.120 0.001 0.000 0.248 339 V C 1.330 177.479 176.094 0.092 0.000 1.054 339 V CA 1.522 63.907 62.300 0.141 0.000 1.073 339 V CB -0.564 31.398 31.823 0.231 0.000 0.699 339 V HN 0.729 nan 8.190 nan 0.000 0.463 340 K N -0.154 120.302 120.400 0.092 0.000 3.445 340 K HA -0.244 4.077 4.320 0.001 0.000 0.316 340 K C 0.280 176.910 176.600 0.050 0.000 1.278 340 K CA 1.162 57.488 56.287 0.066 0.000 0.976 340 K CB -2.770 29.762 32.500 0.054 0.000 1.238 340 K HN 1.265 nan 8.250 nan 0.000 0.430 341 A N 0.840 123.682 122.820 0.036 0.000 2.286 341 A HA 0.457 4.778 4.320 0.001 0.000 0.286 341 A C 0.860 178.438 177.584 -0.009 0.000 1.097 341 A CA -0.478 51.568 52.037 0.015 0.000 0.821 341 A CB 0.987 19.986 19.000 -0.001 0.000 1.076 341 A HN 0.203 nan 8.150 nan 0.000 0.490 342 K N -0.029 120.369 120.400 -0.004 0.000 2.308 342 K HA 0.311 4.631 4.320 0.001 0.000 0.197 342 K C -0.238 176.330 176.600 -0.054 0.000 1.049 342 K CA 0.998 57.278 56.287 -0.012 0.000 0.991 342 K CB 0.068 32.577 32.500 0.014 0.000 0.836 342 K HN 0.700 nan 8.250 nan 0.000 0.500 343 I N 1.571 122.104 120.570 -0.061 0.000 2.439 343 I HA 0.299 4.470 4.170 0.001 0.000 0.285 343 I C -0.658 175.384 176.117 -0.125 0.000 1.021 343 I CA -0.645 60.597 61.300 -0.097 0.000 1.091 343 I CB 1.972 39.940 38.000 -0.053 0.000 1.242 343 I HN -0.212 nan 8.210 nan 0.000 0.439 344 I N 5.793 126.232 120.570 -0.218 0.000 2.297 344 I HA 0.389 4.560 4.170 0.001 0.000 0.291 344 I C 0.451 176.479 176.117 -0.148 0.000 1.033 344 I CA -0.150 61.024 61.300 -0.211 0.000 1.253 344 I CB 1.359 39.129 38.000 -0.383 0.000 1.396 344 I HN 0.632 nan 8.210 nan 0.000 0.476 345 A N 6.558 129.331 122.820 -0.079 0.000 2.341 345 A HA 0.361 4.681 4.320 0.001 0.000 0.326 345 A C 0.067 177.632 177.584 -0.032 0.000 1.402 345 A CA -0.566 51.435 52.037 -0.060 0.000 0.957 345 A CB -0.156 18.825 19.000 -0.030 0.000 1.151 345 A HN 0.719 nan 8.150 nan 0.000 0.533 346 E N 2.485 122.662 120.200 -0.038 0.000 1.985 346 E HA 0.175 4.526 4.350 0.001 0.000 0.268 346 E C 1.319 177.920 176.600 0.002 0.000 1.219 346 E CA 0.166 56.563 56.400 -0.006 0.000 0.942 346 E CB 0.704 30.405 29.700 0.002 0.000 1.045 346 E HN 0.778 nan 8.360 nan 0.000 0.413 347 G N 3.381 112.192 108.800 0.017 0.000 2.394 347 G HA2 -0.127 3.834 3.960 0.001 0.000 0.214 347 G HA3 -0.127 3.834 3.960 0.001 0.000 0.214 347 G C 0.826 175.748 174.900 0.037 0.000 1.176 347 G CA 0.477 45.591 45.100 0.023 0.000 0.786 347 G HN 0.586 nan 8.290 nan 0.000 0.533 348 A N 0.160 123.010 122.820 0.050 0.000 2.409 348 A HA 0.376 4.697 4.320 0.001 0.000 0.246 348 A C 0.216 177.852 177.584 0.086 0.000 1.099 348 A CA -0.273 51.804 52.037 0.066 0.000 0.789 348 A CB 0.109 19.148 19.000 0.066 0.000 1.053 348 A HN 0.300 nan 8.150 nan 0.000 0.503 349 N N 0.372 119.144 118.700 0.120 0.000 2.408 349 N HA 0.382 5.123 4.740 0.001 0.000 0.257 349 N C 0.705 176.361 175.510 0.243 0.000 1.064 349 N CA 1.252 54.414 53.050 0.187 0.000 0.952 349 N CB 1.066 39.683 38.487 0.216 0.000 1.093 349 N HN 1.256 nan 8.380 nan 0.000 0.490 350 G N 3.825 112.785 108.800 0.266 0.000 2.272 350 G HA2 -0.175 3.786 3.960 0.001 0.000 0.280 350 G HA3 -0.175 3.786 3.960 0.001 0.000 0.280 350 G C -1.363 173.583 174.900 0.077 0.000 1.067 350 G CA -0.359 44.906 45.100 0.274 0.000 0.902 350 G HN 0.491 nan 8.290 nan 0.000 0.500 351 P HA 0.036 nan 4.420 nan 0.000 0.225 351 P C 0.935 178.283 177.300 0.079 0.000 1.156 351 P CA 1.887 65.018 63.100 0.052 0.000 0.787 351 P CB 0.268 32.006 31.700 0.063 0.000 0.802 352 T N -1.998 112.637 114.554 0.135 0.000 2.824 352 T HA 0.447 4.798 4.350 0.001 0.000 0.282 352 T C 0.125 174.954 174.700 0.216 0.000 0.993 352 T CA -0.501 61.707 62.100 0.180 0.000 0.967 352 T CB 1.324 70.348 68.868 0.261 0.000 0.960 352 T HN -0.019 nan 8.240 nan 0.000 0.441 353 T N 2.086 116.724 114.554 0.141 0.000 2.813 353 T HA 0.349 4.699 4.350 0.001 0.000 0.297 353 T C -1.408 173.402 174.700 0.184 0.000 1.036 353 T CA -1.401 60.773 62.100 0.124 0.000 1.044 353 T CB 0.421 69.305 68.868 0.026 0.000 0.993 353 T HN 0.417 nan 8.240 nan 0.000 0.535 354 P HA -0.079 nan 4.420 nan 0.000 0.215 354 P C 1.335 178.679 177.300 0.074 0.000 1.153 354 P CA 1.051 64.266 63.100 0.190 0.000 0.853 354 P CB 0.099 31.823 31.700 0.039 0.000 0.788 355 E N -0.063 120.143 120.200 0.009 0.000 2.209 355 E HA -0.114 4.236 4.350 0.001 0.000 0.196 355 E C 2.060 178.606 176.600 -0.091 0.000 0.993 355 E CA 1.356 57.734 56.400 -0.036 0.000 0.819 355 E CB -0.953 28.721 29.700 -0.045 0.000 0.745 355 E HN 0.159 nan 8.360 nan 0.000 0.477 356 A N 0.152 122.906 122.820 -0.110 0.000 2.072 356 A HA -0.080 4.241 4.320 0.001 0.000 0.216 356 A C 1.681 179.057 177.584 -0.348 0.000 1.156 356 A CA 1.116 52.968 52.037 -0.308 0.000 0.701 356 A CB -0.137 18.708 19.000 -0.259 0.000 0.816 356 A HN 0.107 nan 8.150 nan 0.000 0.458 357 D N 0.327 120.709 120.400 -0.029 0.000 2.097 357 D HA -0.107 4.534 4.640 0.001 0.000 0.197 357 D C 1.887 178.214 176.300 0.045 0.000 0.984 357 D CA 1.180 55.241 54.000 0.102 0.000 0.826 357 D CB -0.141 40.738 40.800 0.132 0.000 0.973 357 D HN 0.439 nan 8.370 nan 0.000 0.460 358 K N 0.364 120.761 120.400 -0.005 0.000 2.020 358 K HA -0.157 4.164 4.320 0.001 0.000 0.212 358 K C 2.127 178.704 176.600 -0.039 0.000 1.050 358 K CA 0.925 57.203 56.287 -0.014 0.000 0.929 358 K CB -0.104 32.380 32.500 -0.027 0.000 0.714 358 K HN 0.136 nan 8.250 nan 0.000 0.443 359 I N 0.753 121.243 120.570 -0.134 0.000 2.118 359 I HA -0.275 3.895 4.170 0.001 0.000 0.241 359 I C 2.311 178.391 176.117 -0.063 0.000 1.070 359 I CA 1.727 62.927 61.300 -0.166 0.000 1.327 359 I CB -1.451 36.346 38.000 -0.340 0.000 1.034 359 I HN 0.126 nan 8.210 nan 0.000 0.405 360 F N 0.435 120.391 119.950 0.010 0.000 2.161 360 F HA -0.218 4.310 4.527 0.001 0.000 0.300 360 F C 2.646 178.449 175.800 0.005 0.000 1.089 360 F CA 0.510 58.514 58.000 0.006 0.000 1.282 360 F CB -0.357 38.644 39.000 0.001 0.000 1.010 360 F HN 0.007 nan 8.300 nan 0.000 0.485 361 L N 0.172 121.503 121.223 0.179 0.000 2.012 361 L HA -0.249 4.092 4.340 0.001 0.000 0.210 361 L C 2.333 179.251 176.870 0.080 0.000 1.073 361 L CA 1.698 56.600 54.840 0.104 0.000 0.748 361 L CB -0.494 41.605 42.059 0.067 0.000 0.891 361 L HN 0.218 nan 8.230 nan 0.000 0.431 362 E N -0.194 120.043 120.200 0.062 0.000 2.023 362 E HA -0.214 4.136 4.350 0.001 0.000 0.196 362 E C 1.812 178.448 176.600 0.059 0.000 1.003 362 E CA 0.975 57.402 56.400 0.045 0.000 0.809 362 E CB -0.147 29.567 29.700 0.023 0.000 0.755 362 E HN 0.388 nan 8.360 nan 0.000 0.449 363 R N 1.340 121.888 120.500 0.081 0.000 2.387 363 R HA -0.027 4.314 4.340 0.001 0.000 0.203 363 R C -0.092 176.262 176.300 0.090 0.000 1.121 363 R CA 0.240 56.394 56.100 0.091 0.000 1.129 363 R CB -1.088 29.289 30.300 0.129 0.000 0.905 363 R HN 0.342 nan 8.270 nan 0.000 0.477 364 N N 0.975 119.724 118.700 0.080 0.000 2.699 364 N HA -0.202 4.539 4.740 0.001 0.000 0.256 364 N C -0.789 174.758 175.510 0.063 0.000 0.993 364 N CA 0.389 53.479 53.050 0.067 0.000 0.759 364 N CB -0.611 37.907 38.487 0.052 0.000 0.906 364 N HN 0.314 nan 8.380 nan 0.000 0.541 365 I N 0.969 121.584 120.570 0.076 0.000 2.460 365 I HA 0.268 4.439 4.170 0.001 0.000 0.298 365 I C 0.510 176.605 176.117 -0.037 0.000 0.989 365 I CA -0.545 60.760 61.300 0.009 0.000 1.173 365 I CB 1.748 39.741 38.000 -0.012 0.000 1.338 365 I HN 0.095 nan 8.210 nan 0.000 0.456 366 M N 6.795 126.342 119.600 -0.089 0.000 2.108 366 M HA 0.363 4.844 4.480 0.001 0.000 0.354 366 M C -1.420 174.759 176.300 -0.203 0.000 1.229 366 M CA -0.443 54.783 55.300 -0.122 0.000 1.081 366 M CB 0.900 33.428 32.600 -0.119 0.000 1.606 366 M HN 0.287 nan 8.290 nan 0.000 0.467 367 V N 7.681 127.479 119.914 -0.193 0.000 2.311 367 V HA 0.299 4.419 4.120 0.001 0.000 0.275 367 V C 0.102 176.056 176.094 -0.233 0.000 1.022 367 V CA -0.504 61.672 62.300 -0.208 0.000 0.830 367 V CB 0.694 32.438 31.823 -0.132 0.000 1.012 367 V HN 0.757 nan 8.190 nan 0.000 0.452 368 I N 8.645 129.057 120.570 -0.263 0.000 2.406 368 I HA 0.205 4.376 4.170 0.001 0.000 0.293 368 I C -1.829 174.205 176.117 -0.138 0.000 1.101 368 I CA -1.480 59.643 61.300 -0.294 0.000 1.334 368 I CB 0.687 38.506 38.000 -0.302 0.000 1.421 368 I HN 0.369 nan 8.210 nan 0.000 0.513 369 P HA 0.042 nan 4.420 nan 0.000 0.272 369 P C -0.091 177.208 177.300 -0.002 0.000 1.223 369 P CA -0.213 62.854 63.100 -0.054 0.000 0.784 369 P CB 0.848 32.513 31.700 -0.059 0.000 0.923 370 D N 2.832 123.235 120.400 0.006 0.000 2.106 370 D HA -0.230 4.411 4.640 0.001 0.000 0.191 370 D C 1.974 178.286 176.300 0.021 0.000 0.997 370 D CA 1.356 55.371 54.000 0.026 0.000 0.834 370 D CB -1.187 39.659 40.800 0.076 0.000 0.956 370 D HN 0.227 nan 8.370 nan 0.000 0.448 371 L N -1.068 120.166 121.223 0.019 0.000 2.095 371 L HA -0.317 4.024 4.340 0.001 0.000 0.229 371 L C 2.628 179.525 176.870 0.045 0.000 1.097 371 L CA 2.446 57.281 54.840 -0.010 0.000 0.813 371 L CB -0.694 41.294 42.059 -0.118 0.000 0.907 371 L HN 0.229 nan 8.230 nan 0.000 0.445 372 Y N -0.957 119.309 120.300 -0.057 0.000 2.266 372 Y HA -0.054 4.497 4.550 0.001 0.000 0.294 372 Y C 2.314 178.205 175.900 -0.015 0.000 1.127 372 Y CA 0.911 58.991 58.100 -0.033 0.000 1.140 372 Y CB -0.229 38.214 38.460 -0.029 0.000 1.071 372 Y HN -0.061 nan 8.280 nan 0.000 0.525 373 L N 1.448 122.502 121.223 -0.282 0.000 2.093 373 L HA -0.179 4.162 4.340 0.001 0.000 0.208 373 L C 0.993 177.716 176.870 -0.245 0.000 1.085 373 L CA 2.327 56.939 54.840 -0.380 0.000 0.755 373 L CB -0.761 41.213 42.059 -0.142 0.000 0.904 373 L HN 0.542 nan 8.230 nan 0.000 0.435 374 N N -0.506 118.117 118.700 -0.130 0.000 2.268 374 N HA 0.020 4.760 4.740 0.001 0.000 0.204 374 N C 1.088 176.558 175.510 -0.067 0.000 1.124 374 N CA 0.648 53.656 53.050 -0.071 0.000 0.838 374 N CB 0.078 38.555 38.487 -0.016 0.000 0.994 374 N HN 0.100 nan 8.380 nan 0.000 0.489 375 A N -0.023 122.731 122.820 -0.109 0.000 2.168 375 A HA 0.227 4.547 4.320 0.001 0.000 0.215 375 A C 2.111 179.650 177.584 -0.075 0.000 1.152 375 A CA 0.783 52.774 52.037 -0.078 0.000 0.716 375 A CB -1.079 17.878 19.000 -0.072 0.000 0.794 375 A HN 0.402 nan 8.150 nan 0.000 0.465 376 G N -0.108 108.643 108.800 -0.082 0.000 2.479 376 G HA2 -0.008 3.953 3.960 0.001 0.000 0.220 376 G HA3 -0.008 3.953 3.960 0.001 0.000 0.220 376 G C 1.393 176.263 174.900 -0.049 0.000 1.115 376 G CA 1.165 46.231 45.100 -0.056 0.000 0.757 376 G HN 0.611 nan 8.290 nan 0.000 0.560 377 G N 0.941 109.721 108.800 -0.034 0.000 2.453 377 G HA2 -0.201 3.760 3.960 0.001 0.000 0.215 377 G HA3 -0.201 3.760 3.960 0.001 0.000 0.215 377 G C 1.859 176.743 174.900 -0.027 0.000 1.201 377 G CA 1.991 47.077 45.100 -0.023 0.000 0.784 377 G HN 0.438 nan 8.290 nan 0.000 0.545 378 V N 0.305 120.208 119.914 -0.019 0.000 2.295 378 V HA -0.184 3.937 4.120 0.001 0.000 0.246 378 V C 2.931 179.019 176.094 -0.009 0.000 1.049 378 V CA 2.435 64.744 62.300 0.016 0.000 1.024 378 V CB -1.642 30.201 31.823 0.034 0.000 0.648 378 V HN 0.342 nan 8.190 nan 0.000 0.447 379 T N 0.703 115.196 114.554 -0.101 0.000 2.699 379 T HA -0.176 4.174 4.350 0.001 0.000 0.268 379 T C 1.879 176.236 174.700 -0.572 0.000 1.036 379 T CA 2.003 63.946 62.100 -0.262 0.000 1.147 379 T CB -0.367 68.348 68.868 -0.256 0.000 0.862 379 T HN 0.368 nan 8.240 nan 0.000 0.446 380 V N 0.637 120.336 119.914 -0.359 0.000 2.951 380 V HA -0.024 4.097 4.120 0.001 0.000 0.255 380 V C 2.587 178.642 176.094 -0.065 0.000 1.088 380 V CA 1.020 63.134 62.300 -0.310 0.000 1.109 380 V CB -0.386 31.392 31.823 -0.075 0.000 0.724 380 V HN 0.384 nan 8.190 nan 0.000 0.471 381 S N -0.676 115.028 115.700 0.007 0.000 2.348 381 S HA -0.212 4.259 4.470 0.001 0.000 0.221 381 S C 1.916 176.682 174.600 0.277 0.000 1.033 381 S CA 1.749 60.016 58.200 0.112 0.000 1.010 381 S CB -0.419 62.824 63.200 0.071 0.000 0.891 381 S HN 0.667 nan 8.310 nan 0.000 0.442 382 Y N 1.975 122.386 120.300 0.186 0.000 2.062 382 Y HA -0.276 4.275 4.550 0.001 0.000 0.273 382 Y C 1.812 177.973 175.900 0.436 0.000 1.206 382 Y CA 1.565 59.863 58.100 0.330 0.000 1.125 382 Y CB -0.894 37.607 38.460 0.068 0.000 0.951 382 Y HN 0.257 nan 8.280 nan 0.000 0.501 383 F N 0.504 120.483 119.950 0.048 0.000 2.171 383 F HA -0.115 4.412 4.527 0.001 0.000 0.300 383 F C 2.623 178.430 175.800 0.011 0.000 1.090 383 F CA 1.344 59.290 58.000 -0.091 0.000 1.293 383 F CB -1.339 37.639 39.000 -0.038 0.000 1.013 383 F HN 0.238 nan 8.300 nan 0.000 0.486 384 E N -0.784 119.584 120.200 0.280 0.000 2.077 384 E HA -0.266 4.085 4.350 0.001 0.000 0.193 384 E C 2.232 178.965 176.600 0.223 0.000 0.989 384 E CA 1.397 57.920 56.400 0.205 0.000 0.800 384 E CB -0.414 29.390 29.700 0.174 0.000 0.746 384 E HN 0.420 nan 8.360 nan 0.000 0.452 385 W N 0.810 122.168 121.300 0.097 0.000 2.354 385 W HA -0.223 4.437 4.660 0.001 0.000 0.315 385 W C 1.883 178.432 176.519 0.049 0.000 1.206 385 W CA 0.989 58.392 57.345 0.098 0.000 1.290 385 W CB -0.561 29.037 29.460 0.230 0.000 1.152 385 W HN 0.137 nan 8.180 nan 0.000 0.489 386 L N 1.245 122.548 121.223 0.133 0.000 1.997 386 L HA -0.330 4.011 4.340 0.001 0.000 0.216 386 L C 2.345 179.133 176.870 -0.136 0.000 1.074 386 L CA 2.474 57.254 54.840 -0.100 0.000 0.763 386 L CB -2.019 39.973 42.059 -0.112 0.000 0.890 386 L HN 0.326 nan 8.230 nan 0.000 0.434 387 N N -0.715 117.955 118.700 -0.051 0.000 2.060 387 N HA -0.256 4.484 4.740 0.001 0.000 0.195 387 N C 1.554 176.966 175.510 -0.163 0.000 1.028 387 N CA 1.519 54.532 53.050 -0.061 0.000 0.861 387 N CB 0.049 38.541 38.487 0.008 0.000 1.029 387 N HN 0.422 nan 8.380 nan 0.000 0.428 388 N N 1.013 119.597 118.700 -0.192 0.000 2.142 388 N HA -0.093 4.647 4.740 0.001 0.000 0.186 388 N C 1.901 177.064 175.510 -0.578 0.000 1.023 388 N CA 0.731 53.592 53.050 -0.315 0.000 0.852 388 N CB -0.491 37.890 38.487 -0.177 0.000 0.998 388 N HN 0.355 nan 8.380 nan 0.000 0.424 389 L N 0.930 121.853 121.223 -0.501 0.000 2.127 389 L HA -0.112 4.229 4.340 0.001 0.000 0.211 389 L C 1.806 178.530 176.870 -0.245 0.000 1.089 389 L CA 0.953 55.543 54.840 -0.416 0.000 0.757 389 L CB -0.435 41.335 42.059 -0.481 0.000 0.899 389 L HN 0.223 nan 8.230 nan 0.000 0.434 390 N N -0.657 117.902 118.700 -0.236 0.000 2.354 390 N HA -0.130 4.610 4.740 0.001 0.000 0.179 390 N C 0.282 175.793 175.510 0.001 0.000 1.021 390 N CA 0.619 53.615 53.050 -0.090 0.000 0.887 390 N CB 0.064 38.491 38.487 -0.099 0.000 0.974 390 N HN 0.401 nan 8.380 nan 0.000 0.437 391 H N -2.016 117.007 119.070 -0.080 0.000 3.179 391 H HA -0.131 4.425 4.556 0.001 0.000 0.250 391 H C -0.557 174.729 175.328 -0.070 0.000 1.142 391 H CA 0.752 56.760 56.048 -0.068 0.000 1.165 391 H CB -1.732 27.991 29.762 -0.065 0.000 1.253 391 H HN 0.027 nan 8.280 nan 0.000 0.325 392 V N -1.888 118.017 119.914 -0.015 0.000 2.962 392 V HA 0.635 4.756 4.120 0.001 0.000 0.313 392 V C 0.483 176.548 176.094 -0.049 0.000 1.099 392 V CA -0.742 61.531 62.300 -0.045 0.000 0.971 392 V CB 2.362 34.126 31.823 -0.098 0.000 1.028 392 V HN 0.294 nan 8.190 nan 0.000 0.430 393 S N 1.356 117.035 115.700 -0.035 0.000 2.531 393 S HA 0.397 4.867 4.470 0.001 0.000 0.279 393 S C -0.441 174.140 174.600 -0.031 0.000 1.305 393 S CA -0.326 57.875 58.200 0.002 0.000 1.058 393 S CB -0.110 63.111 63.200 0.035 0.000 0.899 393 S HN 0.768 nan 8.310 nan 0.000 0.493 394 Y N 2.864 123.104 120.300 -0.100 0.000 2.881 394 Y HA 0.240 4.791 4.550 0.001 0.000 0.335 394 Y C 1.636 177.388 175.900 -0.247 0.000 1.263 394 Y CA 1.865 59.878 58.100 -0.145 0.000 1.572 394 Y CB -0.273 38.123 38.460 -0.108 0.000 1.237 394 Y HN 1.213 nan 8.280 nan 0.000 0.568 395 G N 4.014 112.464 108.800 -0.584 0.000 2.199 395 G HA2 -0.420 3.541 3.960 0.001 0.000 0.254 395 G HA3 -0.420 3.541 3.960 0.001 0.000 0.254 395 G C 1.273 175.214 174.900 -1.599 0.000 0.982 395 G CA 0.626 45.119 45.100 -1.013 0.000 0.632 395 G HN 0.791 nan 8.290 nan 0.000 0.529 396 R N 0.532 120.528 120.500 -0.841 0.000 2.189 396 R HA 0.285 4.626 4.340 0.001 0.000 0.223 396 R C 2.235 178.328 176.300 -0.345 0.000 1.092 396 R CA 1.604 57.404 56.100 -0.500 0.000 0.989 396 R CB -0.332 29.867 30.300 -0.169 0.000 0.876 396 R HN 0.474 nan 8.270 nan 0.000 0.457 397 L N 0.348 121.357 121.223 -0.357 0.000 2.270 397 L HA 0.036 4.377 4.340 0.001 0.000 0.210 397 L C 1.776 178.526 176.870 -0.201 0.000 1.104 397 L CA 1.442 56.145 54.840 -0.229 0.000 0.804 397 L CB 0.017 41.944 42.059 -0.219 0.000 0.937 397 L HN 0.443 nan 8.230 nan 0.000 0.450 398 T N -5.573 108.804 114.554 -0.296 0.000 3.003 398 T HA 0.134 4.484 4.350 0.001 0.000 0.261 398 T C 1.477 176.181 174.700 0.007 0.000 1.003 398 T CA -0.262 61.755 62.100 -0.137 0.000 0.917 398 T CB -0.278 68.495 68.868 -0.159 0.000 1.084 398 T HN 0.050 nan 8.240 nan 0.000 0.522 399 F N 2.242 122.201 119.950 0.016 0.000 2.065 399 F HA -0.077 4.450 4.527 0.001 0.000 0.298 399 F C 2.703 178.519 175.800 0.027 0.000 1.112 399 F CA 1.416 59.424 58.000 0.013 0.000 1.212 399 F CB -0.079 38.921 39.000 0.000 0.000 0.975 399 F HN 0.155 nan 8.300 nan 0.000 0.476 400 K N -0.601 119.939 120.400 0.233 0.000 2.103 400 K HA -0.209 4.112 4.320 0.001 0.000 0.204 400 K C 2.075 178.758 176.600 0.138 0.000 1.052 400 K CA 1.010 57.390 56.287 0.155 0.000 0.945 400 K CB -0.382 32.194 32.500 0.128 0.000 0.722 400 K HN 0.264 nan 8.250 nan 0.000 0.443 401 Y N 1.701 122.034 120.300 0.054 0.000 2.200 401 Y HA -0.148 4.403 4.550 0.001 0.000 0.290 401 Y C 2.146 178.077 175.900 0.051 0.000 1.137 401 Y CA 1.585 59.712 58.100 0.045 0.000 1.163 401 Y CB 0.160 38.629 38.460 0.015 0.000 0.988 401 Y HN 0.112 nan 8.280 nan 0.000 0.518 402 E N 0.311 120.598 120.200 0.146 0.000 2.106 402 E HA -0.214 4.136 4.350 0.001 0.000 0.192 402 E C 2.320 178.899 176.600 -0.035 0.000 0.984 402 E CA 0.873 57.312 56.400 0.065 0.000 0.806 402 E CB -0.227 29.544 29.700 0.118 0.000 0.750 402 E HN 0.476 nan 8.360 nan 0.000 0.458 403 R N 0.769 121.261 120.500 -0.015 0.000 2.070 403 R HA -0.155 4.185 4.340 0.001 0.000 0.232 403 R C 1.798 178.068 176.300 -0.051 0.000 1.138 403 R CA 1.958 58.021 56.100 -0.062 0.000 0.936 403 R CB -0.085 30.229 30.300 0.024 0.000 0.839 403 R HN 0.017 nan 8.270 nan 0.000 0.429 404 D N -0.044 120.343 120.400 -0.022 0.000 2.106 404 D HA -0.194 4.446 4.640 0.001 0.000 0.191 404 D C 1.890 178.133 176.300 -0.095 0.000 0.997 404 D CA 1.575 55.541 54.000 -0.057 0.000 0.834 404 D CB -0.647 40.114 40.800 -0.065 0.000 0.956 404 D HN 0.154 nan 8.370 nan 0.000 0.448 405 S N 0.063 115.649 115.700 -0.190 0.000 2.368 405 S HA -0.239 4.232 4.470 0.001 0.000 0.226 405 S C 1.735 176.315 174.600 -0.033 0.000 1.044 405 S CA 1.805 59.917 58.200 -0.146 0.000 1.062 405 S CB -0.422 62.637 63.200 -0.235 0.000 0.931 405 S HN 0.291 nan 8.310 nan 0.000 0.440 406 N N -1.299 117.356 118.700 -0.075 0.000 2.166 406 N HA -0.094 4.647 4.740 0.001 0.000 0.186 406 N C 1.579 177.026 175.510 -0.104 0.000 1.019 406 N CA 1.553 54.561 53.050 -0.069 0.000 0.856 406 N CB -0.200 38.207 38.487 -0.133 0.000 0.993 406 N HN 0.508 nan 8.380 nan 0.000 0.426 407 Y N 0.108 120.374 120.300 -0.057 0.000 2.133 407 Y HA -0.157 4.394 4.550 0.001 0.000 0.287 407 Y C 2.214 178.066 175.900 -0.080 0.000 1.134 407 Y CA 1.294 59.336 58.100 -0.096 0.000 1.133 407 Y CB -0.338 38.006 38.460 -0.194 0.000 0.987 407 Y HN 0.207 nan 8.280 nan 0.000 0.502 408 H N -0.521 118.621 119.070 0.121 0.000 2.387 408 H HA -0.216 4.340 4.556 0.001 0.000 0.299 408 H C 2.221 177.568 175.328 0.031 0.000 1.099 408 H CA 1.495 57.573 56.048 0.051 0.000 1.315 408 H CB -0.172 29.593 29.762 0.005 0.000 1.380 408 H HN 0.301 nan 8.280 nan 0.000 0.513 409 L N 0.003 121.308 121.223 0.137 0.000 2.017 409 L HA -0.191 4.150 4.340 0.001 0.000 0.208 409 L C 1.705 178.611 176.870 0.060 0.000 1.073 409 L CA 0.891 55.776 54.840 0.075 0.000 0.745 409 L CB -0.101 41.987 42.059 0.048 0.000 0.894 409 L HN 0.220 nan 8.230 nan 0.000 0.432 410 L N -0.643 120.622 121.223 0.070 0.000 2.046 410 L HA -0.235 4.106 4.340 0.001 0.000 0.208 410 L C 2.472 179.383 176.870 0.068 0.000 1.077 410 L CA 1.876 56.754 54.840 0.064 0.000 0.747 410 L CB -1.072 41.050 42.059 0.105 0.000 0.896 410 L HN 0.428 nan 8.230 nan 0.000 0.432 411 M N -1.373 118.284 119.600 0.095 0.000 2.549 411 M HA -0.103 4.378 4.480 0.001 0.000 0.260 411 M C 2.145 178.478 176.300 0.056 0.000 1.076 411 M CA 1.106 56.455 55.300 0.081 0.000 1.090 411 M CB -0.332 32.334 32.600 0.110 0.000 1.418 411 M HN 0.088 nan 8.290 nan 0.000 0.486 412 S N -0.992 114.738 115.700 0.051 0.000 2.377 412 S HA -0.059 4.412 4.470 0.001 0.000 0.223 412 S C 1.846 176.445 174.600 -0.002 0.000 1.030 412 S CA 1.255 59.468 58.200 0.023 0.000 0.970 412 S CB -0.541 62.672 63.200 0.022 0.000 0.830 412 S HN 0.573 nan 8.310 nan 0.000 0.473 413 V N 1.095 121.006 119.914 -0.004 0.000 2.719 413 V HA -0.089 4.032 4.120 0.001 0.000 0.252 413 V C 2.028 178.104 176.094 -0.030 0.000 1.065 413 V CA 1.781 64.067 62.300 -0.024 0.000 1.086 413 V CB -0.575 31.234 31.823 -0.022 0.000 0.700 413 V HN 0.472 nan 8.190 nan 0.000 0.467 414 Q N 0.343 120.138 119.800 -0.008 0.000 1.948 414 Q HA -0.266 4.074 4.340 0.001 0.000 0.205 414 Q C 2.331 178.312 176.000 -0.032 0.000 0.992 414 Q CA 2.715 58.513 55.803 -0.009 0.000 0.849 414 Q CB -0.357 28.389 28.738 0.014 0.000 0.918 414 Q HN 0.792 nan 8.270 nan 0.000 0.421 415 E N -0.168 120.019 120.200 -0.021 0.000 2.097 415 E HA -0.190 4.161 4.350 0.001 0.000 0.196 415 E C 2.226 178.789 176.600 -0.063 0.000 1.000 415 E CA 1.226 57.606 56.400 -0.033 0.000 0.804 415 E CB -0.066 29.625 29.700 -0.015 0.000 0.740 415 E HN 0.276 nan 8.360 nan 0.000 0.454 416 S N 0.820 116.479 115.700 -0.069 0.000 2.365 416 S HA -0.173 4.298 4.470 0.001 0.000 0.225 416 S C 1.994 176.488 174.600 -0.177 0.000 1.039 416 S CA 1.005 59.145 58.200 -0.101 0.000 1.033 416 S CB -0.197 62.951 63.200 -0.088 0.000 0.887 416 S HN 0.196 nan 8.310 nan 0.000 0.447 417 L N 0.907 122.014 121.223 -0.194 0.000 2.056 417 L HA -0.086 4.254 4.340 0.001 0.000 0.207 417 L C 2.475 179.152 176.870 -0.321 0.000 1.078 417 L CA 1.225 55.861 54.840 -0.339 0.000 0.749 417 L CB -0.541 41.392 42.059 -0.210 0.000 0.901 417 L HN 0.316 nan 8.230 nan 0.000 0.433 418 E N -0.396 119.716 120.200 -0.146 0.000 2.204 418 E HA -0.227 4.124 4.350 0.001 0.000 0.195 418 E C 2.257 178.799 176.600 -0.095 0.000 0.990 418 E CA 0.587 56.938 56.400 -0.081 0.000 0.821 418 E CB -0.018 29.657 29.700 -0.041 0.000 0.750 418 E HN 0.285 nan 8.360 nan 0.000 0.477 419 R N 0.921 121.346 120.500 -0.124 0.000 2.066 419 R HA -0.107 4.234 4.340 0.001 0.000 0.232 419 R C 2.147 178.387 176.300 -0.101 0.000 1.131 419 R CA 1.023 57.065 56.100 -0.097 0.000 0.955 419 R CB 0.134 30.380 30.300 -0.090 0.000 0.851 419 R HN -0.063 nan 8.270 nan 0.000 0.432 420 K N 0.029 120.307 120.400 -0.203 0.000 2.031 420 K HA -0.058 4.263 4.320 0.001 0.000 0.205 420 K C 0.883 177.545 176.600 0.103 0.000 1.049 420 K CA 1.149 57.344 56.287 -0.154 0.000 0.939 420 K CB 0.024 32.281 32.500 -0.406 0.000 0.717 420 K HN 0.190 nan 8.250 nan 0.000 0.438 421 F N 1.507 121.461 119.950 0.008 0.000 2.899 421 F HA 0.267 4.795 4.527 0.001 0.000 0.308 421 F C 1.241 177.021 175.800 -0.034 0.000 1.221 421 F CA -1.082 56.931 58.000 0.022 0.000 1.265 421 F CB 0.045 39.064 39.000 0.032 0.000 1.253 421 F HN -0.070 nan 8.300 nan 0.000 0.534 422 G N 0.942 109.771 108.800 0.048 0.000 2.855 422 G HA2 0.081 4.041 3.960 0.001 0.000 0.248 422 G HA3 0.081 4.041 3.960 0.001 0.000 0.248 422 G C 0.603 175.349 174.900 -0.257 0.000 1.243 422 G CA -0.226 44.816 45.100 -0.097 0.000 0.881 422 G HN 0.369 nan 8.290 nan 0.000 0.598 423 K N -0.504 119.757 120.400 -0.232 0.000 1.967 423 K HA -0.375 3.945 4.320 0.001 0.000 0.106 423 K C 1.770 178.290 176.600 -0.134 0.000 1.155 423 K CA 2.383 58.533 56.287 -0.228 0.000 0.468 423 K CB -1.587 30.718 32.500 -0.326 0.000 0.548 423 K HN 0.993 nan 8.250 nan 0.000 0.984 424 H N -2.948 116.144 119.070 0.037 0.000 1.452 424 H HA -0.347 4.209 4.556 0.001 0.000 0.090 424 H C 1.767 177.114 175.328 0.032 0.000 1.234 424 H CA 1.623 57.688 56.048 0.029 0.000 1.901 424 H CB -1.489 28.289 29.762 0.027 0.000 2.257 424 H HN 0.663 nan 8.280 nan 0.000 0.961 425 G N 1.074 109.984 108.800 0.184 0.000 2.505 425 G HA2 0.106 4.067 3.960 0.001 0.000 0.220 425 G HA3 0.106 4.067 3.960 0.001 0.000 0.220 425 G C 0.971 175.923 174.900 0.088 0.000 1.145 425 G CA 1.440 46.613 45.100 0.121 0.000 0.761 425 G HN 1.134 nan 8.290 nan 0.000 0.571 426 G N -2.141 106.701 108.800 0.071 0.000 2.526 426 G HA2 0.025 3.985 3.960 0.001 0.000 0.250 426 G HA3 0.025 3.985 3.960 0.001 0.000 0.250 426 G C -0.163 174.762 174.900 0.042 0.000 1.289 426 G CA -0.121 45.006 45.100 0.045 0.000 0.947 426 G HN 0.621 nan 8.290 nan 0.000 0.517 427 T N 0.554 115.126 114.554 0.030 0.000 2.916 427 T HA 0.463 4.814 4.350 0.001 0.000 0.303 427 T C 0.894 175.616 174.700 0.038 0.000 1.025 427 T CA 0.533 62.649 62.100 0.026 0.000 1.142 427 T CB -0.010 68.868 68.868 0.017 0.000 0.947 427 T HN 0.559 nan 8.240 nan 0.000 0.544 428 I N 6.954 127.546 120.570 0.037 0.000 2.692 428 I HA 0.239 4.409 4.170 0.001 0.000 0.285 428 I C -2.008 174.129 176.117 0.035 0.000 1.191 428 I CA -2.138 59.190 61.300 0.046 0.000 1.128 428 I CB 0.784 38.820 38.000 0.061 0.000 1.585 428 I HN 0.337 nan 8.210 nan 0.000 0.558 429 P HA 0.080 nan 4.420 nan 0.000 0.262 429 P C -0.500 176.823 177.300 0.039 0.000 1.199 429 P CA 0.269 63.389 63.100 0.033 0.000 0.763 429 P CB 0.914 32.632 31.700 0.031 0.000 0.790 430 I N 4.661 125.257 120.570 0.043 0.000 2.339 430 I HA 0.380 4.550 4.170 0.001 0.000 0.290 430 I C 0.437 176.599 176.117 0.075 0.000 0.994 430 I CA -0.730 60.598 61.300 0.047 0.000 1.191 430 I CB 1.484 39.504 38.000 0.034 0.000 1.343 430 I HN 0.122 nan 8.210 nan 0.000 0.458 431 V N 7.812 127.774 119.914 0.080 0.000 2.971 431 V HA 0.476 4.597 4.120 0.001 0.000 0.309 431 V C -2.256 173.916 176.094 0.129 0.000 1.130 431 V CA -1.432 60.940 62.300 0.119 0.000 0.964 431 V CB 2.977 34.856 31.823 0.093 0.000 1.029 431 V HN 0.625 nan 8.190 nan 0.000 0.427 432 P HA 0.303 nan 4.420 nan 0.000 0.271 432 P C -0.184 177.219 177.300 0.171 0.000 1.216 432 P CA -0.062 63.191 63.100 0.256 0.000 0.776 432 P CB 0.322 32.185 31.700 0.273 0.000 0.881 433 T N -0.759 113.894 114.554 0.165 0.000 2.795 433 T HA 0.240 4.591 4.350 0.001 0.000 0.314 433 T C 1.448 176.217 174.700 0.114 0.000 1.069 433 T CA -0.036 62.133 62.100 0.115 0.000 1.071 433 T CB 0.421 69.346 68.868 0.095 0.000 0.988 433 T HN 0.354 nan 8.240 nan 0.000 0.543 434 A N 1.325 124.190 122.820 0.074 0.000 1.892 434 A HA -0.155 4.166 4.320 0.001 0.000 0.218 434 A C 2.203 179.820 177.584 0.055 0.000 1.188 434 A CA 2.150 54.218 52.037 0.053 0.000 0.631 434 A CB -1.155 17.869 19.000 0.039 0.000 0.822 434 A HN 0.949 nan 8.150 nan 0.000 0.447 435 E N -1.081 119.166 120.200 0.078 0.000 2.051 435 E HA -0.143 4.207 4.350 0.001 0.000 0.192 435 E C 1.665 178.333 176.600 0.115 0.000 0.991 435 E CA 1.373 57.824 56.400 0.085 0.000 0.799 435 E CB -0.493 29.262 29.700 0.092 0.000 0.748 435 E HN 0.658 nan 8.360 nan 0.000 0.449 436 F N 1.465 121.408 119.950 -0.011 0.000 2.259 436 F HA -0.098 4.430 4.527 0.001 0.000 0.298 436 F C 2.084 177.857 175.800 -0.044 0.000 1.088 436 F CA 1.064 59.047 58.000 -0.028 0.000 1.358 436 F CB 0.012 38.992 39.000 -0.034 0.000 1.040 436 F HN -0.074 nan 8.300 nan 0.000 0.505 437 Q N 0.311 120.047 119.800 -0.106 0.000 2.197 437 Q HA -0.238 4.102 4.340 0.001 0.000 0.207 437 Q C 1.451 177.322 176.000 -0.214 0.000 0.984 437 Q CA 1.949 57.643 55.803 -0.181 0.000 0.869 437 Q CB -0.532 28.180 28.738 -0.043 0.000 0.906 437 Q HN 0.453 nan 8.270 nan 0.000 0.426 438 D N -0.903 119.408 120.400 -0.148 0.000 2.347 438 D HA -0.014 4.627 4.640 0.001 0.000 0.213 438 D C 0.968 177.172 176.300 -0.160 0.000 0.985 438 D CA 0.459 54.384 54.000 -0.125 0.000 0.879 438 D CB 0.228 40.993 40.800 -0.058 0.000 0.919 438 D HN 0.111 nan 8.370 nan 0.000 0.526 439 R N -0.424 119.929 120.500 -0.245 0.000 2.472 439 R HA 0.215 4.555 4.340 0.001 0.000 0.279 439 R C 1.180 177.232 176.300 -0.412 0.000 0.953 439 R CA -0.199 55.762 56.100 -0.233 0.000 1.088 439 R CB 0.425 30.668 30.300 -0.096 0.000 1.197 439 R HN 0.053 nan 8.270 nan 0.000 0.536 440 I N 0.493 120.717 120.570 -0.576 0.000 2.530 440 I HA -0.177 3.993 4.170 0.001 0.000 0.257 440 I C 1.314 177.230 176.117 -0.335 0.000 1.179 440 I CA 1.588 62.483 61.300 -0.675 0.000 1.440 440 I CB 0.192 37.833 38.000 -0.598 0.000 1.087 440 I HN -0.043 nan 8.210 nan 0.000 0.440 441 S N -0.039 115.548 115.700 -0.189 0.000 2.539 441 S HA 0.496 4.967 4.470 0.001 0.000 0.221 441 S C 0.544 175.227 174.600 0.138 0.000 0.987 441 S CA 0.366 58.553 58.200 -0.021 0.000 0.929 441 S CB -0.252 62.904 63.200 -0.073 0.000 0.832 441 S HN 0.726 nan 8.310 nan 0.000 0.492 442 G N 1.511 110.350 108.800 0.064 0.000 2.733 442 G HA2 0.100 4.060 3.960 0.001 0.000 0.686 442 G HA3 0.100 4.060 3.960 0.001 0.000 0.686 442 G C -0.131 174.896 174.900 0.212 0.000 1.373 442 G CA -0.761 44.424 45.100 0.142 0.000 0.838 442 G HN 0.762 nan 8.290 nan 0.000 0.588 443 A N 0.824 123.756 122.820 0.186 0.000 2.561 443 A HA 0.616 4.937 4.320 0.001 0.000 0.234 443 A C 1.277 179.048 177.584 0.312 0.000 1.055 443 A CA 1.423 53.549 52.037 0.148 0.000 0.756 443 A CB -0.018 18.992 19.000 0.017 0.000 0.986 443 A HN 2.488 nan 8.150 nan 0.000 0.505 444 S N 0.574 116.377 115.700 0.173 0.000 2.758 444 S HA 0.372 4.843 4.470 0.001 0.000 0.292 444 S C 0.991 175.591 174.600 0.001 0.000 1.131 444 S CA 0.157 58.496 58.200 0.232 0.000 0.997 444 S CB 1.059 64.309 63.200 0.084 0.000 1.111 444 S HN 0.845 nan 8.310 nan 0.000 0.552 445 E N 0.954 121.165 120.200 0.019 0.000 2.049 445 E HA -0.294 4.057 4.350 0.001 0.000 0.198 445 E C 1.929 178.401 176.600 -0.213 0.000 1.007 445 E CA 1.694 58.038 56.400 -0.093 0.000 0.809 445 E CB -0.274 29.427 29.700 0.002 0.000 0.749 445 E HN 0.724 nan 8.360 nan 0.000 0.450 446 K N 0.223 120.433 120.400 -0.316 0.000 2.032 446 K HA -0.217 4.104 4.320 0.001 0.000 0.209 446 K C 1.767 178.035 176.600 -0.554 0.000 1.048 446 K CA 2.048 57.977 56.287 -0.597 0.000 0.927 446 K CB -0.114 31.869 32.500 -0.863 0.000 0.712 446 K HN 0.198 nan 8.250 nan 0.000 0.441 447 D N 0.958 121.169 120.400 -0.315 0.000 2.104 447 D HA -0.189 4.452 4.640 0.001 0.000 0.194 447 D C 2.025 178.221 176.300 -0.173 0.000 0.994 447 D CA 1.051 54.946 54.000 -0.175 0.000 0.830 447 D CB -0.134 40.608 40.800 -0.097 0.000 0.959 447 D HN 0.235 nan 8.370 nan 0.000 0.452 448 I N 1.078 121.475 120.570 -0.288 0.000 2.226 448 I HA -0.177 3.993 4.170 0.001 0.000 0.245 448 I C 2.640 178.601 176.117 -0.259 0.000 1.100 448 I CA 0.621 61.689 61.300 -0.386 0.000 1.374 448 I CB -0.992 36.574 38.000 -0.722 0.000 1.057 448 I HN -0.104 nan 8.210 nan 0.000 0.413 449 V N 0.638 120.459 119.914 -0.153 0.000 2.287 449 V HA -0.311 3.810 4.120 0.001 0.000 0.248 449 V C 2.435 178.686 176.094 0.262 0.000 1.053 449 V CA 1.927 64.313 62.300 0.143 0.000 1.027 449 V CB -0.987 30.933 31.823 0.163 0.000 0.646 449 V HN 0.469 nan 8.190 nan 0.000 0.447 450 H N 0.214 119.353 119.070 0.114 0.000 2.326 450 H HA -0.122 4.434 4.556 0.001 0.000 0.301 450 H C 2.526 177.912 175.328 0.097 0.000 1.081 450 H CA 1.488 57.608 56.048 0.119 0.000 1.334 450 H CB -0.009 29.810 29.762 0.095 0.000 1.385 450 H HN 0.591 nan 8.280 nan 0.000 0.504 451 S N 0.099 115.903 115.700 0.173 0.000 2.377 451 S HA -0.063 4.407 4.470 0.001 0.000 0.223 451 S C 2.454 177.124 174.600 0.118 0.000 1.030 451 S CA 0.644 58.907 58.200 0.104 0.000 0.970 451 S CB -0.764 62.461 63.200 0.041 0.000 0.830 451 S HN 0.481 nan 8.310 nan 0.000 0.473 452 G N 2.142 110.995 108.800 0.090 0.000 2.469 452 G HA2 -0.167 3.793 3.960 0.001 0.000 0.219 452 G HA3 -0.167 3.793 3.960 0.001 0.000 0.219 452 G C 1.383 176.532 174.900 0.415 0.000 1.150 452 G CA 1.179 46.401 45.100 0.203 0.000 0.763 452 G HN 0.457 nan 8.290 nan 0.000 0.561 453 L N 1.256 122.699 121.223 0.365 0.000 1.988 453 L HA 0.241 4.582 4.340 0.001 0.000 0.207 453 L C 3.136 180.013 176.870 0.011 0.000 1.071 453 L CA 2.247 57.213 54.840 0.210 0.000 0.744 453 L CB -0.943 41.232 42.059 0.195 0.000 0.893 453 L HN 0.229 nan 8.230 nan 0.000 0.433 454 A N -1.136 121.593 122.820 -0.152 0.000 1.927 454 A HA -0.352 3.969 4.320 0.001 0.000 0.220 454 A C 2.353 179.849 177.584 -0.148 0.000 1.185 454 A CA 2.244 54.004 52.037 -0.461 0.000 0.639 454 A CB -1.458 17.323 19.000 -0.365 0.000 0.820 454 A HN 0.703 nan 8.150 nan 0.000 0.451 455 Y N 1.038 121.297 120.300 -0.070 0.000 2.128 455 Y HA -0.234 4.316 4.550 0.001 0.000 0.284 455 Y C 2.922 178.830 175.900 0.013 0.000 1.154 455 Y CA 2.746 60.838 58.100 -0.013 0.000 1.149 455 Y CB -0.581 37.892 38.460 0.021 0.000 0.976 455 Y HN 0.407 nan 8.280 nan 0.000 0.505 456 T N -1.269 113.311 114.554 0.043 0.000 2.896 456 T HA -0.122 4.229 4.350 0.001 0.000 0.263 456 T C 1.847 176.524 174.700 -0.038 0.000 1.050 456 T CA 1.334 63.421 62.100 -0.021 0.000 1.140 456 T CB -0.227 68.738 68.868 0.161 0.000 0.877 456 T HN 0.264 nan 8.240 nan 0.000 0.457 457 M N 1.343 120.928 119.600 -0.025 0.000 2.067 457 M HA -0.001 4.480 4.480 0.001 0.000 0.260 457 M C 2.419 178.764 176.300 0.076 0.000 1.069 457 M CA 1.584 56.916 55.300 0.055 0.000 1.117 457 M CB -1.388 31.205 32.600 -0.012 0.000 1.334 457 M HN 0.416 nan 8.290 nan 0.000 0.407 458 E N 0.800 120.952 120.200 -0.080 0.000 2.035 458 E HA -0.262 4.089 4.350 0.001 0.000 0.204 458 E C 2.158 178.654 176.600 -0.173 0.000 1.025 458 E CA 1.865 58.187 56.400 -0.130 0.000 0.835 458 E CB -0.335 29.267 29.700 -0.165 0.000 0.764 458 E HN 0.444 nan 8.360 nan 0.000 0.457 459 R N -0.021 120.311 120.500 -0.280 0.000 2.103 459 R HA -0.122 4.219 4.340 0.001 0.000 0.242 459 R C 2.629 178.835 176.300 -0.156 0.000 1.142 459 R CA 1.924 57.854 56.100 -0.283 0.000 0.960 459 R CB -0.357 29.651 30.300 -0.486 0.000 0.858 459 R HN 0.026 nan 8.270 nan 0.000 0.439 460 S N -0.153 115.499 115.700 -0.080 0.000 2.368 460 S HA -0.090 4.381 4.470 0.001 0.000 0.224 460 S C 1.891 176.377 174.600 -0.190 0.000 1.029 460 S CA 1.035 59.218 58.200 -0.028 0.000 0.988 460 S CB -0.204 63.105 63.200 0.183 0.000 0.838 460 S HN 0.586 nan 8.310 nan 0.000 0.462 461 A N 1.802 124.475 122.820 -0.244 0.000 1.892 461 A HA -0.193 4.127 4.320 0.001 0.000 0.218 461 A C 2.128 179.503 177.584 -0.348 0.000 1.188 461 A CA 1.715 53.477 52.037 -0.459 0.000 0.631 461 A CB -0.588 18.182 19.000 -0.384 0.000 0.822 461 A HN 0.485 nan 8.150 nan 0.000 0.447 462 R N -0.743 119.609 120.500 -0.247 0.000 2.081 462 R HA -0.164 4.176 4.340 0.001 0.000 0.235 462 R C 2.493 178.723 176.300 -0.117 0.000 1.131 462 R CA 1.714 57.708 56.100 -0.178 0.000 0.960 462 R CB -0.364 29.852 30.300 -0.140 0.000 0.856 462 R HN 0.718 nan 8.270 nan 0.000 0.436 463 Q N 0.189 119.926 119.800 -0.104 0.000 2.181 463 Q HA -0.149 4.192 4.340 0.001 0.000 0.205 463 Q C 2.076 178.046 176.000 -0.050 0.000 0.980 463 Q CA 1.289 57.056 55.803 -0.060 0.000 0.862 463 Q CB -0.074 28.637 28.738 -0.046 0.000 0.905 463 Q HN 0.423 nan 8.270 nan 0.000 0.429 464 I N -0.043 120.473 120.570 -0.090 0.000 2.277 464 I HA -0.250 3.921 4.170 0.001 0.000 0.243 464 I C 2.288 178.414 176.117 0.015 0.000 1.094 464 I CA 0.932 62.199 61.300 -0.055 0.000 1.393 464 I CB -0.188 37.742 38.000 -0.117 0.000 1.078 464 I HN 0.257 nan 8.210 nan 0.000 0.417 465 M N 0.027 119.630 119.600 0.005 0.000 2.073 465 M HA -0.267 4.214 4.480 0.001 0.000 0.258 465 M C 2.525 178.873 176.300 0.079 0.000 1.070 465 M CA 1.847 57.204 55.300 0.096 0.000 1.103 465 M CB -0.661 31.959 32.600 0.033 0.000 1.321 465 M HN 0.123 nan 8.290 nan 0.000 0.405 466 R N -0.156 120.357 120.500 0.022 0.000 2.103 466 R HA -0.159 4.182 4.340 0.001 0.000 0.242 466 R C 1.930 178.262 176.300 0.054 0.000 1.142 466 R CA 2.087 58.199 56.100 0.021 0.000 0.960 466 R CB -0.290 30.009 30.300 -0.001 0.000 0.858 466 R HN 0.331 nan 8.270 nan 0.000 0.439 467 T N -0.122 114.477 114.554 0.076 0.000 2.942 467 T HA 0.041 4.391 4.350 0.001 0.000 0.265 467 T C 1.600 176.417 174.700 0.196 0.000 1.062 467 T CA 0.965 63.154 62.100 0.147 0.000 1.139 467 T CB 0.013 68.942 68.868 0.101 0.000 0.883 467 T HN 0.437 nan 8.240 nan 0.000 0.468 468 A N 1.082 123.986 122.820 0.140 0.000 1.897 468 A HA 0.017 4.337 4.320 0.001 0.000 0.215 468 A C 2.165 179.829 177.584 0.135 0.000 1.181 468 A CA 1.249 53.377 52.037 0.152 0.000 0.620 468 A CB -0.567 18.538 19.000 0.176 0.000 0.821 468 A HN 0.320 nan 8.150 nan 0.000 0.443 469 M N 0.065 119.724 119.600 0.099 0.000 2.082 469 M HA -0.153 4.327 4.480 0.001 0.000 0.258 469 M C 2.061 178.365 176.300 0.007 0.000 1.069 469 M CA 2.086 57.407 55.300 0.034 0.000 1.102 469 M CB -0.444 32.160 32.600 0.006 0.000 1.336 469 M HN 0.505 nan 8.290 nan 0.000 0.404 470 K N -1.248 119.156 120.400 0.006 0.000 2.148 470 K HA -0.161 4.160 4.320 0.001 0.000 0.204 470 K C 0.457 176.891 176.600 -0.277 0.000 1.050 470 K CA 1.268 57.473 56.287 -0.136 0.000 0.942 470 K CB 0.041 32.445 32.500 -0.159 0.000 0.724 470 K HN 0.372 nan 8.250 nan 0.000 0.446 471 Y N 1.145 121.438 120.300 -0.012 0.000 2.636 471 Y HA 0.249 4.800 4.550 0.001 0.000 0.260 471 Y C -0.420 175.474 175.900 -0.010 0.000 1.177 471 Y CA -0.741 57.350 58.100 -0.015 0.000 1.209 471 Y CB 0.234 38.681 38.460 -0.021 0.000 1.166 471 Y HN 0.046 nan 8.280 nan 0.000 0.531 472 N N 1.322 120.074 118.700 0.087 0.000 2.669 472 N HA -0.230 4.510 4.740 0.001 0.000 0.266 472 N C 0.411 175.967 175.510 0.076 0.000 1.024 472 N CA 0.729 53.814 53.050 0.058 0.000 0.766 472 N CB -1.011 37.491 38.487 0.026 0.000 0.898 472 N HN 0.521 nan 8.380 nan 0.000 0.548 473 L N -0.763 120.518 121.223 0.096 0.000 2.529 473 L HA 0.087 4.428 4.340 0.001 0.000 0.223 473 L C 1.948 178.865 176.870 0.078 0.000 1.113 473 L CA 0.746 55.633 54.840 0.078 0.000 0.861 473 L CB -0.147 41.955 42.059 0.072 0.000 1.012 473 L HN 0.611 nan 8.230 nan 0.000 0.461 474 G N 1.102 109.958 108.800 0.093 0.000 2.602 474 G HA2 -0.377 3.583 3.960 0.001 0.000 0.310 474 G HA3 -0.377 3.583 3.960 0.001 0.000 0.310 474 G C 0.578 175.593 174.900 0.192 0.000 1.183 474 G CA 0.418 45.583 45.100 0.107 0.000 0.979 474 G HN 0.174 nan 8.290 nan 0.000 0.545 475 L N 1.627 122.935 121.223 0.142 0.000 2.653 475 L HA 0.240 4.581 4.340 0.001 0.000 0.232 475 L C 0.757 177.651 176.870 0.040 0.000 1.169 475 L CA 0.201 55.114 54.840 0.121 0.000 0.951 475 L CB 0.081 42.197 42.059 0.094 0.000 1.181 475 L HN 0.383 nan 8.230 nan 0.000 0.460 476 D N 0.812 121.238 120.400 0.043 0.000 2.845 476 D HA 0.084 4.724 4.640 0.001 0.000 0.235 476 D C 1.388 177.675 176.300 -0.021 0.000 1.158 476 D CA 0.042 54.044 54.000 0.004 0.000 0.990 476 D CB 0.240 41.046 40.800 0.009 0.000 1.094 476 D HN 0.199 nan 8.370 nan 0.000 0.486 477 L N 0.712 121.894 121.223 -0.068 0.000 2.083 477 L HA -0.149 4.192 4.340 0.001 0.000 0.209 477 L C 2.570 179.391 176.870 -0.081 0.000 1.083 477 L CA 0.822 55.598 54.840 -0.106 0.000 0.752 477 L CB -0.325 41.580 42.059 -0.256 0.000 0.899 477 L HN 0.265 nan 8.230 nan 0.000 0.433 478 R N 0.565 121.013 120.500 -0.085 0.000 2.097 478 R HA -0.229 4.112 4.340 0.001 0.000 0.236 478 R C 2.423 178.750 176.300 0.045 0.000 1.135 478 R CA 2.467 58.536 56.100 -0.051 0.000 0.934 478 R CB -0.581 29.614 30.300 -0.174 0.000 0.846 478 R HN 0.420 nan 8.270 nan 0.000 0.431 479 T N -1.839 112.701 114.554 -0.022 0.000 2.995 479 T HA 0.067 4.418 4.350 0.001 0.000 0.269 479 T C 1.874 176.551 174.700 -0.038 0.000 1.091 479 T CA 0.931 63.012 62.100 -0.031 0.000 1.128 479 T CB -0.154 68.662 68.868 -0.086 0.000 0.891 479 T HN 0.402 nan 8.240 nan 0.000 0.492 480 A N 1.152 123.952 122.820 -0.034 0.000 1.969 480 A HA 0.437 4.758 4.320 0.001 0.000 0.218 480 A C 2.746 180.307 177.584 -0.039 0.000 1.169 480 A CA 1.571 53.584 52.037 -0.040 0.000 0.635 480 A CB -1.184 17.813 19.000 -0.005 0.000 0.810 480 A HN 0.763 nan 8.150 nan 0.000 0.445 481 A N -1.561 121.245 122.820 -0.023 0.000 1.898 481 A HA 0.052 4.372 4.320 0.001 0.000 0.214 481 A C 2.008 179.545 177.584 -0.077 0.000 1.183 481 A CA 1.180 53.185 52.037 -0.053 0.000 0.622 481 A CB -0.725 18.233 19.000 -0.068 0.000 0.824 481 A HN 0.519 nan 8.150 nan 0.000 0.444 482 Y N -0.254 119.969 120.300 -0.128 0.000 2.333 482 Y HA -0.131 4.420 4.550 0.001 0.000 0.290 482 Y C 2.488 178.236 175.900 -0.252 0.000 1.144 482 Y CA 1.223 59.205 58.100 -0.198 0.000 1.228 482 Y CB -0.303 38.002 38.460 -0.258 0.000 0.985 482 Y HN 0.114 nan 8.280 nan 0.000 0.542 483 V N 0.211 120.074 119.914 -0.086 0.000 2.358 483 V HA -0.298 3.823 4.120 0.001 0.000 0.246 483 V C 1.817 177.844 176.094 -0.112 0.000 1.047 483 V CA 1.989 64.184 62.300 -0.175 0.000 1.035 483 V CB -0.492 31.181 31.823 -0.251 0.000 0.658 483 V HN 0.434 nan 8.190 nan 0.000 0.452 484 N N 0.632 119.292 118.700 -0.066 0.000 2.142 484 N HA -0.096 4.645 4.740 0.001 0.000 0.186 484 N C 1.870 177.380 175.510 -0.001 0.000 1.023 484 N CA 1.625 54.659 53.050 -0.025 0.000 0.852 484 N CB -0.667 37.809 38.487 -0.018 0.000 0.998 484 N HN 0.463 nan 8.380 nan 0.000 0.424 485 A N 1.220 124.031 122.820 -0.015 0.000 1.883 485 A HA -0.110 4.211 4.320 0.001 0.000 0.217 485 A C 2.314 179.952 177.584 0.089 0.000 1.186 485 A CA 1.129 53.194 52.037 0.048 0.000 0.624 485 A CB -0.784 18.221 19.000 0.008 0.000 0.822 485 A HN 0.224 nan 8.150 nan 0.000 0.444 486 I N -1.071 119.498 120.570 -0.002 0.000 2.142 486 I HA -0.260 3.911 4.170 0.001 0.000 0.240 486 I C 2.571 178.737 176.117 0.082 0.000 1.078 486 I CA 1.829 63.138 61.300 0.015 0.000 1.343 486 I CB -0.500 37.369 38.000 -0.220 0.000 1.046 486 I HN 0.511 nan 8.210 nan 0.000 0.405 487 E N 1.470 121.680 120.200 0.017 0.000 2.068 487 E HA -0.307 4.044 4.350 0.001 0.000 0.207 487 E C 2.139 178.826 176.600 0.146 0.000 1.032 487 E CA 2.031 58.464 56.400 0.055 0.000 0.839 487 E CB 0.040 29.753 29.700 0.021 0.000 0.758 487 E HN 0.329 nan 8.360 nan 0.000 0.457 488 K N -0.446 120.027 120.400 0.122 0.000 2.032 488 K HA -0.149 4.171 4.320 0.001 0.000 0.209 488 K C 2.136 178.832 176.600 0.159 0.000 1.048 488 K CA 1.625 57.994 56.287 0.137 0.000 0.927 488 K CB -0.083 32.489 32.500 0.121 0.000 0.712 488 K HN 0.075 nan 8.250 nan 0.000 0.441 489 V N 0.726 120.734 119.914 0.158 0.000 2.591 489 V HA -0.167 3.953 4.120 0.001 0.000 0.249 489 V C 1.852 178.076 176.094 0.216 0.000 1.053 489 V CA 1.231 63.575 62.300 0.073 0.000 1.068 489 V CB -0.453 31.385 31.823 0.024 0.000 0.689 489 V HN 0.231 nan 8.190 nan 0.000 0.462 490 F N 1.659 121.679 119.950 0.116 0.000 2.171 490 F HA -0.181 4.347 4.527 0.001 0.000 0.300 490 F C 2.576 178.459 175.800 0.139 0.000 1.090 490 F CA 2.026 60.099 58.000 0.121 0.000 1.293 490 F CB -0.177 38.862 39.000 0.064 0.000 1.013 490 F HN -0.027 nan 8.300 nan 0.000 0.486 491 R N 0.124 120.788 120.500 0.273 0.000 2.105 491 R HA -0.150 4.191 4.340 0.001 0.000 0.239 491 R C 1.871 178.192 176.300 0.035 0.000 1.135 491 R CA 2.045 58.240 56.100 0.158 0.000 0.967 491 R CB -0.578 29.826 30.300 0.173 0.000 0.861 491 R HN 0.328 nan 8.270 nan 0.000 0.442 492 V N -0.269 119.683 119.914 0.062 0.000 2.407 492 V HA -0.186 3.935 4.120 0.001 0.000 0.245 492 V C 1.790 177.856 176.094 -0.047 0.000 1.041 492 V CA 1.537 63.853 62.300 0.026 0.000 1.040 492 V CB -0.667 31.199 31.823 0.072 0.000 0.671 492 V HN 0.301 nan 8.190 nan 0.000 0.455 493 Y N 0.915 121.139 120.300 -0.127 0.000 2.181 493 Y HA -0.216 4.335 4.550 0.001 0.000 0.288 493 Y C 2.689 178.462 175.900 -0.211 0.000 1.146 493 Y CA 2.079 60.089 58.100 -0.150 0.000 1.164 493 Y CB -0.437 37.910 38.460 -0.188 0.000 0.982 493 Y HN 0.297 nan 8.280 nan 0.000 0.515 494 N N 0.685 119.256 118.700 -0.215 0.000 2.142 494 N HA -0.183 4.558 4.740 0.001 0.000 0.186 494 N C 0.967 176.421 175.510 -0.093 0.000 1.023 494 N CA 1.314 54.205 53.050 -0.265 0.000 0.852 494 N CB -0.086 38.089 38.487 -0.520 0.000 0.998 494 N HN 0.471 nan 8.380 nan 0.000 0.424 495 E N -0.488 119.679 120.200 -0.055 0.000 2.476 495 E HA 0.096 4.447 4.350 0.001 0.000 0.191 495 E C 0.415 177.010 176.600 -0.008 0.000 1.064 495 E CA -0.145 56.248 56.400 -0.012 0.000 0.866 495 E CB 0.341 30.047 29.700 0.010 0.000 0.952 495 E HN 0.391 nan 8.360 nan 0.000 0.492 496 A N -0.072 122.736 122.820 -0.019 0.000 2.503 496 A HA 0.414 4.734 4.320 0.001 0.000 0.263 496 A C 1.455 179.045 177.584 0.010 0.000 1.258 496 A CA 0.310 52.341 52.037 -0.010 0.000 0.936 496 A CB 0.054 19.031 19.000 -0.037 0.000 1.070 496 A HN 0.238 nan 8.150 nan 0.000 0.522 497 G N -1.351 107.455 108.800 0.011 0.000 2.168 497 G HA2 -0.225 3.736 3.960 0.001 0.000 0.257 497 G HA3 -0.225 3.736 3.960 0.001 0.000 0.257 497 G C 1.048 175.969 174.900 0.036 0.000 0.997 497 G CA 0.642 45.757 45.100 0.025 0.000 0.708 497 G HN 1.314 nan 8.290 nan 0.000 0.520 498 V N -2.230 117.706 119.914 0.036 0.000 0.614 498 V HA -0.327 3.794 4.120 0.001 0.000 0.092 498 V C 1.225 177.364 176.094 0.075 0.000 1.640 498 V CA 3.506 65.855 62.300 0.082 0.000 3.331 498 V CB -1.525 30.344 31.823 0.077 0.000 0.607 498 V HN 2.097 nan 8.190 nan 0.000 0.622 499 T N -0.711 113.879 114.554 0.060 0.000 2.786 499 T HA 0.590 4.940 4.350 0.001 0.000 0.316 499 T C -1.435 173.309 174.700 0.073 0.000 1.503 499 T CA -0.007 62.123 62.100 0.051 0.000 1.019 499 T CB 1.444 70.259 68.868 -0.089 0.000 1.415 499 T HN 1.016 nan 8.240 nan 0.000 0.496 500 F N 2.152 122.109 119.950 0.011 0.000 2.652 500 F HA 0.512 5.040 4.527 0.001 0.000 0.352 500 F C 0.844 176.652 175.800 0.013 0.000 1.259 500 F CA -0.882 57.125 58.000 0.011 0.000 1.249 500 F CB -1.137 37.868 39.000 0.008 0.000 1.628 500 F HN 0.268 nan 8.300 nan 0.000 0.654 501 T N 0.000 114.523 114.554 -0.051 0.000 3.816 501 T HA 0.000 4.351 4.350 0.001 0.000 0.228 501 T CA 0.000 62.046 62.100 -0.091 0.000 1.349 501 T CB 0.000 68.843 68.868 -0.041 0.000 0.612 501 T HN 0.000 nan 8.240 nan 0.000 0.658