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_D 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 0.000 177.583 177.584 -0.002 0.000 1.274 1 A CA 0.000 52.035 52.037 -0.004 0.000 0.836 1 A CB 0.000 19.003 19.000 0.006 0.000 0.831 2 D N 0.922 121.318 120.400 -0.007 0.000 3.305 2 D HA 0.578 5.216 4.640 -0.002 0.000 0.221 2 D C 1.597 177.894 176.300 -0.005 0.000 1.187 2 D CA 1.354 55.351 54.000 -0.006 0.000 1.276 2 D CB 0.557 41.351 40.800 -0.010 0.000 0.924 2 D HN 0.576 nan 8.370 nan 0.000 0.189 3 R N -1.552 118.944 120.500 -0.007 0.000 3.720 3 R HA 0.100 4.438 4.340 -0.002 0.000 0.030 3 R C 1.357 177.651 176.300 -0.009 0.000 0.818 3 R CA -0.364 55.732 56.100 -0.006 0.000 2.884 3 R CB -0.112 30.185 30.300 -0.005 0.000 0.974 3 R HN 0.028 nan 8.270 nan 0.000 0.518 4 E N 1.450 121.643 120.200 -0.012 0.000 2.401 4 E HA -0.057 4.291 4.350 -0.002 0.000 0.199 4 E C -0.608 175.981 176.600 -0.018 0.000 1.023 4 E CA 1.221 57.612 56.400 -0.015 0.000 0.859 4 E CB 0.063 29.753 29.700 -0.017 0.000 0.780 4 E HN 0.257 nan 8.360 nan 0.000 0.523 5 D N 0.062 120.451 120.400 -0.018 0.000 2.474 5 D HA 0.074 4.713 4.640 -0.002 0.000 0.234 5 D C -1.722 174.565 176.300 -0.021 0.000 1.323 5 D CA -0.251 53.736 54.000 -0.022 0.000 0.915 5 D CB 0.243 41.026 40.800 -0.027 0.000 1.487 5 D HN -0.208 nan 8.370 nan 0.000 0.524 6 D N 2.970 123.359 120.400 -0.019 0.000 2.656 6 D HA 0.268 4.907 4.640 -0.002 0.000 0.303 6 D C -2.333 173.959 176.300 -0.013 0.000 1.199 6 D CA -1.174 52.814 54.000 -0.019 0.000 0.797 6 D CB 0.986 41.778 40.800 -0.012 0.000 1.170 6 D HN 0.142 nan 8.370 nan 0.000 0.509 7 P HA 0.136 nan 4.420 nan 0.000 0.274 7 P C 0.081 177.397 177.300 0.027 0.000 1.231 7 P CA -0.491 62.605 63.100 -0.007 0.000 0.790 7 P CB 0.745 32.426 31.700 -0.031 0.000 0.951 8 N N 2.354 121.083 118.700 0.048 0.000 2.374 8 N HA -0.093 4.645 4.740 -0.002 0.000 0.269 8 N C 0.907 176.527 175.510 0.182 0.000 1.310 8 N CA 0.055 53.168 53.050 0.105 0.000 0.877 8 N CB 0.048 38.590 38.487 0.093 0.000 1.096 8 N HN 0.452 nan 8.380 nan 0.000 0.484 9 F N 4.413 124.384 119.950 0.036 0.000 2.091 9 F HA -0.301 4.224 4.527 -0.002 0.000 0.299 9 F C 1.743 177.575 175.800 0.053 0.000 1.103 9 F CA 0.965 58.988 58.000 0.039 0.000 1.228 9 F CB -0.105 38.936 39.000 0.068 0.000 0.984 9 F HN 0.608 nan 8.300 nan 0.000 0.477 10 F N 1.435 121.406 119.950 0.035 0.000 2.095 10 F HA -0.258 4.268 4.527 -0.002 0.000 0.298 10 F C 2.310 178.082 175.800 -0.046 0.000 1.104 10 F CA 1.982 59.928 58.000 -0.090 0.000 1.232 10 F CB -0.359 38.598 39.000 -0.072 0.000 0.987 10 F HN -0.203 nan 8.300 nan 0.000 0.475 11 K N -0.124 120.227 120.400 -0.081 0.000 2.148 11 K HA -0.211 4.108 4.320 -0.002 0.000 0.204 11 K C 2.144 178.595 176.600 -0.248 0.000 1.050 11 K CA 1.635 57.804 56.287 -0.196 0.000 0.942 11 K CB -0.292 32.184 32.500 -0.041 0.000 0.724 11 K HN 0.406 nan 8.250 nan 0.000 0.446 12 M N 0.772 120.265 119.600 -0.179 0.000 2.149 12 M HA -0.184 4.294 4.480 -0.002 0.000 0.261 12 M C 1.706 177.649 176.300 -0.595 0.000 1.064 12 M CA 1.558 56.659 55.300 -0.333 0.000 1.102 12 M CB 0.096 32.606 32.600 -0.150 0.000 1.369 12 M HN -0.064 nan 8.290 nan 0.000 0.408 13 V N 0.446 120.162 119.914 -0.330 0.000 2.453 13 V HA -0.201 3.918 4.120 -0.002 0.000 0.247 13 V C 1.954 177.909 176.094 -0.232 0.000 1.048 13 V CA 1.873 64.047 62.300 -0.209 0.000 1.049 13 V CB -0.829 30.970 31.823 -0.041 0.000 0.672 13 V HN 0.512 nan 8.190 nan 0.000 0.457 14 E N 0.535 120.502 120.200 -0.388 0.000 2.204 14 E HA -0.138 4.211 4.350 -0.002 0.000 0.195 14 E C 2.292 178.790 176.600 -0.170 0.000 0.990 14 E CA 1.078 57.296 56.400 -0.303 0.000 0.821 14 E CB -0.366 29.078 29.700 -0.428 0.000 0.750 14 E HN 0.665 nan 8.360 nan 0.000 0.477 15 G N 0.738 109.375 108.800 -0.273 0.000 2.421 15 G HA2 -0.234 3.724 3.960 -0.002 0.000 0.216 15 G HA3 -0.234 3.724 3.960 -0.002 0.000 0.216 15 G C 1.323 176.121 174.900 -0.170 0.000 1.171 15 G CA 0.346 45.305 45.100 -0.234 0.000 0.775 15 G HN 0.209 nan 8.290 nan 0.000 0.543 16 F N -0.381 119.399 119.950 -0.283 0.000 2.161 16 F HA -0.034 4.491 4.527 -0.002 0.000 0.300 16 F C 2.334 177.674 175.800 -0.766 0.000 1.089 16 F CA 0.714 58.359 58.000 -0.591 0.000 1.282 16 F CB -0.278 38.213 39.000 -0.847 0.000 1.010 16 F HN 0.160 nan 8.300 nan 0.000 0.485 17 F N 1.675 121.333 119.950 -0.487 0.000 2.075 17 F HA -0.258 4.268 4.527 -0.002 0.000 0.297 17 F C 2.206 177.872 175.800 -0.224 0.000 1.113 17 F CA 1.826 59.622 58.000 -0.340 0.000 1.218 17 F CB -0.499 38.375 39.000 -0.210 0.000 0.984 17 F HN -0.130 nan 8.300 nan 0.000 0.472 18 D N 0.104 120.554 120.400 0.082 0.000 2.123 18 D HA -0.239 4.399 4.640 -0.002 0.000 0.196 18 D C 2.212 178.442 176.300 -0.116 0.000 0.992 18 D CA 1.536 55.538 54.000 0.003 0.000 0.833 18 D CB -0.509 40.301 40.800 0.018 0.000 0.954 18 D HN 0.238 nan 8.370 nan 0.000 0.455 19 R N 0.983 121.405 120.500 -0.130 0.000 2.083 19 R HA -0.084 4.255 4.340 -0.002 0.000 0.237 19 R C 2.257 178.439 176.300 -0.196 0.000 1.137 19 R CA 2.114 58.134 56.100 -0.133 0.000 0.951 19 R CB -1.021 29.222 30.300 -0.095 0.000 0.851 19 R HN 0.175 nan 8.270 nan 0.000 0.434 20 G N -0.626 108.013 108.800 -0.270 0.000 2.422 20 G HA2 -0.168 3.791 3.960 -0.002 0.000 0.218 20 G HA3 -0.168 3.791 3.960 -0.002 0.000 0.218 20 G C 1.542 176.230 174.900 -0.353 0.000 1.140 20 G CA 0.651 45.575 45.100 -0.293 0.000 0.775 20 G HN 0.513 nan 8.290 nan 0.000 0.545 21 A N 1.466 124.048 122.820 -0.397 0.000 1.898 21 A HA -0.001 4.318 4.320 -0.002 0.000 0.216 21 A C 2.754 180.196 177.584 -0.237 0.000 1.181 21 A CA 2.360 54.181 52.037 -0.359 0.000 0.620 21 A CB -0.747 18.069 19.000 -0.307 0.000 0.819 21 A HN 0.659 nan 8.150 nan 0.000 0.442 22 S N 0.474 116.063 115.700 -0.185 0.000 2.370 22 S HA -0.162 4.306 4.470 -0.002 0.000 0.226 22 S C 1.796 176.296 174.600 -0.167 0.000 1.033 22 S CA 1.447 59.562 58.200 -0.141 0.000 1.011 22 S CB -0.663 62.474 63.200 -0.105 0.000 0.852 22 S HN 0.363 nan 8.310 nan 0.000 0.457 23 I N 2.696 123.130 120.570 -0.227 0.000 2.208 23 I HA -0.109 4.060 4.170 -0.002 0.000 0.245 23 I C 2.608 178.509 176.117 -0.359 0.000 1.097 23 I CA 1.528 62.637 61.300 -0.318 0.000 1.363 23 I CB -1.638 36.081 38.000 -0.468 0.000 1.051 23 I HN 0.465 nan 8.210 nan 0.000 0.413 24 V N -2.117 117.597 119.914 -0.334 0.000 3.590 24 V HA 0.082 4.201 4.120 -0.002 0.000 0.265 24 V C 2.164 178.143 176.094 -0.192 0.000 1.239 24 V CA 0.672 62.813 62.300 -0.265 0.000 1.117 24 V CB -0.519 31.145 31.823 -0.266 0.000 0.818 24 V HN 0.334 nan 8.190 nan 0.000 0.451 25 E N 1.351 121.436 120.200 -0.192 0.000 2.108 25 E HA -0.357 3.991 4.350 -0.002 0.000 0.203 25 E C 1.755 178.283 176.600 -0.120 0.000 1.022 25 E CA 2.387 58.686 56.400 -0.169 0.000 0.823 25 E CB -0.144 29.480 29.700 -0.126 0.000 0.744 25 E HN 0.668 nan 8.360 nan 0.000 0.456 26 D N 0.145 120.501 120.400 -0.073 0.000 2.104 26 D HA -0.183 4.456 4.640 -0.002 0.000 0.194 26 D C 1.855 178.140 176.300 -0.026 0.000 0.994 26 D CA 1.201 55.181 54.000 -0.033 0.000 0.830 26 D CB -0.293 40.507 40.800 -0.001 0.000 0.959 26 D HN 0.218 nan 8.370 nan 0.000 0.452 27 K N 0.576 120.967 120.400 -0.015 0.000 2.063 27 K HA -0.107 4.212 4.320 -0.002 0.000 0.208 27 K C 2.283 178.858 176.600 -0.041 0.000 1.048 27 K CA 0.766 57.054 56.287 0.001 0.000 0.928 27 K CB -0.146 32.384 32.500 0.049 0.000 0.713 27 K HN 0.107 nan 8.250 nan 0.000 0.442 28 L N 0.584 121.732 121.223 -0.126 0.000 2.083 28 L HA -0.164 4.175 4.340 -0.002 0.000 0.209 28 L C 2.352 179.168 176.870 -0.090 0.000 1.083 28 L CA 0.756 55.472 54.840 -0.206 0.000 0.752 28 L CB -0.358 41.359 42.059 -0.569 0.000 0.899 28 L HN 0.049 nan 8.230 nan 0.000 0.433 29 V N -0.182 119.690 119.914 -0.070 0.000 2.358 29 V HA -0.243 3.875 4.120 -0.002 0.000 0.246 29 V C 2.400 178.501 176.094 0.012 0.000 1.047 29 V CA 1.760 64.053 62.300 -0.012 0.000 1.035 29 V CB -0.446 31.367 31.823 -0.016 0.000 0.658 29 V HN 0.437 nan 8.190 nan 0.000 0.452 30 E N 2.483 122.685 120.200 0.003 0.000 2.002 30 E HA -0.290 4.059 4.350 -0.002 0.000 0.205 30 E C 1.595 178.212 176.600 0.029 0.000 1.020 30 E CA 2.224 58.633 56.400 0.015 0.000 0.856 30 E CB -0.629 29.079 29.700 0.013 0.000 0.788 30 E HN 0.740 nan 8.360 nan 0.000 0.477 31 D N 0.021 120.442 120.400 0.035 0.000 2.392 31 D HA -0.099 4.539 4.640 -0.002 0.000 0.228 31 D C 0.307 176.648 176.300 0.068 0.000 1.003 31 D CA 0.068 54.097 54.000 0.049 0.000 0.917 31 D CB -0.422 40.411 40.800 0.054 0.000 0.890 31 D HN 0.205 nan 8.370 nan 0.000 0.532 32 L N 1.208 122.476 121.223 0.076 0.000 2.295 32 L HA 0.242 4.581 4.340 -0.002 0.000 0.288 32 L C -0.542 176.369 176.870 0.069 0.000 1.079 32 L CA -0.379 54.518 54.840 0.096 0.000 0.830 32 L CB 0.346 42.481 42.059 0.126 0.000 1.200 32 L HN -0.231 nan 8.230 nan 0.000 0.438 33 K N 4.153 124.590 120.400 0.062 0.000 2.248 33 K HA 0.547 4.866 4.320 -0.002 0.000 0.281 33 K C -0.492 176.136 176.600 0.047 0.000 1.054 33 K CA -0.231 56.084 56.287 0.047 0.000 0.903 33 K CB 1.255 33.779 32.500 0.041 0.000 1.077 33 K HN 0.593 nan 8.250 nan 0.000 0.474 34 T N 1.636 116.214 114.554 0.041 0.000 2.982 34 T HA 0.218 4.567 4.350 -0.002 0.000 0.321 34 T C 0.966 175.685 174.700 0.032 0.000 1.229 34 T CA -0.658 61.465 62.100 0.040 0.000 1.044 34 T CB 2.473 71.369 68.868 0.047 0.000 1.184 34 T HN 0.541 nan 8.240 nan 0.000 0.477 35 R N 1.479 121.996 120.500 0.029 0.000 2.088 35 R HA 0.006 4.344 4.340 -0.002 0.000 0.232 35 R C 1.310 177.624 176.300 0.024 0.000 1.136 35 R CA 1.595 57.710 56.100 0.024 0.000 0.926 35 R CB 0.018 30.332 30.300 0.023 0.000 0.837 35 R HN 0.511 nan 8.270 nan 0.000 0.429 36 E N 1.300 121.515 120.200 0.026 0.000 2.385 36 E HA -0.065 4.283 4.350 -0.002 0.000 0.201 36 E C -0.228 176.388 176.600 0.026 0.000 1.250 36 E CA 0.279 56.694 56.400 0.025 0.000 1.104 36 E CB -0.767 28.948 29.700 0.026 0.000 1.174 36 E HN 0.288 nan 8.360 nan 0.000 0.461 37 T N 0.168 114.738 114.554 0.027 0.000 2.939 37 T HA 0.001 4.349 4.350 -0.002 0.000 0.319 37 T C 0.263 174.977 174.700 0.023 0.000 1.082 37 T CA 0.843 62.959 62.100 0.027 0.000 1.133 37 T CB 0.665 69.548 68.868 0.025 0.000 1.019 37 T HN 0.335 nan 8.240 nan 0.000 0.548 38 E N 1.192 121.406 120.200 0.023 0.000 0.517 38 E HA 0.123 4.472 4.350 -0.002 0.000 0.139 38 E C -0.649 175.962 176.600 0.018 0.000 2.485 38 E CA -0.689 55.722 56.400 0.019 0.000 1.466 38 E CB -0.011 29.700 29.700 0.018 0.000 0.609 38 E HN 0.466 nan 8.360 nan 0.000 0.882 39 E N 0.564 120.774 120.200 0.017 0.000 2.558 39 E HA 0.070 4.419 4.350 -0.002 0.000 0.205 39 E C 0.534 177.146 176.600 0.020 0.000 1.006 39 E CA 0.090 56.499 56.400 0.016 0.000 0.961 39 E CB 0.864 30.570 29.700 0.011 0.000 1.044 39 E HN 0.202 nan 8.360 nan 0.000 0.465 40 Q N 1.146 120.960 119.800 0.023 0.000 2.472 40 Q HA 0.024 4.363 4.340 -0.002 0.000 0.208 40 Q C 1.332 177.355 176.000 0.038 0.000 0.958 40 Q CA 1.012 56.831 55.803 0.028 0.000 0.932 40 Q CB 0.168 28.922 28.738 0.027 0.000 1.007 40 Q HN 0.064 nan 8.270 nan 0.000 0.508 41 K N -0.601 119.822 120.400 0.038 0.000 2.155 41 K HA 0.018 4.337 4.320 -0.002 0.000 0.203 41 K C 1.894 178.522 176.600 0.045 0.000 1.052 41 K CA 0.581 56.898 56.287 0.049 0.000 0.948 41 K CB 0.132 32.657 32.500 0.043 0.000 0.728 41 K HN 0.102 nan 8.250 nan 0.000 0.448 42 R N 0.898 121.414 120.500 0.028 0.000 2.092 42 R HA -0.031 4.308 4.340 -0.002 0.000 0.231 42 R C 1.645 177.961 176.300 0.027 0.000 1.119 42 R CA 1.033 57.144 56.100 0.017 0.000 0.970 42 R CB -0.354 29.951 30.300 0.009 0.000 0.864 42 R HN 0.261 nan 8.270 nan 0.000 0.440 43 N N 0.483 119.203 118.700 0.033 0.000 2.290 43 N HA -0.090 4.649 4.740 -0.002 0.000 0.179 43 N C 1.777 177.320 175.510 0.054 0.000 1.016 43 N CA 0.647 53.718 53.050 0.036 0.000 0.871 43 N CB -0.246 38.258 38.487 0.028 0.000 0.987 43 N HN 0.197 nan 8.380 nan 0.000 0.431 44 R N 1.000 121.540 120.500 0.067 0.000 2.091 44 R HA -0.038 4.300 4.340 -0.002 0.000 0.238 44 R C 1.708 178.098 176.300 0.150 0.000 1.136 44 R CA 1.071 57.227 56.100 0.094 0.000 0.959 44 R CB -0.183 30.175 30.300 0.096 0.000 0.856 44 R HN -0.055 nan 8.270 nan 0.000 0.437 45 V N 0.981 120.989 119.914 0.158 0.000 2.427 45 V HA -0.178 3.940 4.120 -0.002 0.000 0.248 45 V C 2.391 178.570 176.094 0.143 0.000 1.051 45 V CA 1.838 64.257 62.300 0.199 0.000 1.048 45 V CB -0.467 31.369 31.823 0.020 0.000 0.666 45 V HN 0.379 nan 8.190 nan 0.000 0.456 46 R N -0.529 120.018 120.500 0.078 0.000 2.119 46 R HA -0.044 4.295 4.340 -0.002 0.000 0.222 46 R C 2.554 178.896 176.300 0.070 0.000 1.088 46 R CA 1.251 57.387 56.100 0.060 0.000 0.984 46 R CB -0.332 29.987 30.300 0.032 0.000 0.884 46 R HN 0.420 nan 8.270 nan 0.000 0.447 47 S N 1.155 116.897 115.700 0.070 0.000 2.368 47 S HA -0.062 4.406 4.470 -0.002 0.000 0.225 47 S C 1.947 176.575 174.600 0.047 0.000 1.030 47 S CA 0.998 59.228 58.200 0.050 0.000 0.999 47 S CB -0.070 63.157 63.200 0.045 0.000 0.844 47 S HN 0.219 nan 8.310 nan 0.000 0.459 48 I N 1.144 121.773 120.570 0.098 0.000 2.252 48 I HA -0.145 4.024 4.170 -0.002 0.000 0.245 48 I C 1.941 178.081 176.117 0.038 0.000 1.102 48 I CA 1.020 62.355 61.300 0.057 0.000 1.385 48 I CB -0.364 37.723 38.000 0.146 0.000 1.064 48 I HN 0.231 nan 8.210 nan 0.000 0.414 49 L N 0.352 121.671 121.223 0.159 0.000 2.131 49 L HA -0.184 4.155 4.340 -0.002 0.000 0.210 49 L C 2.744 179.661 176.870 0.078 0.000 1.092 49 L CA 1.111 56.076 54.840 0.208 0.000 0.759 49 L CB -0.530 41.685 42.059 0.260 0.000 0.903 49 L HN 0.232 nan 8.230 nan 0.000 0.435 50 R N 0.771 121.289 120.500 0.030 0.000 2.092 50 R HA -0.126 4.213 4.340 -0.002 0.000 0.231 50 R C 2.268 178.526 176.300 -0.071 0.000 1.119 50 R CA 1.255 57.344 56.100 -0.018 0.000 0.970 50 R CB -0.136 30.164 30.300 -0.000 0.000 0.864 50 R HN 0.296 nan 8.270 nan 0.000 0.440 51 I N 0.607 121.119 120.570 -0.096 0.000 2.226 51 I HA -0.269 3.900 4.170 -0.002 0.000 0.245 51 I C 2.081 178.059 176.117 -0.230 0.000 1.100 51 I CA 1.230 62.443 61.300 -0.147 0.000 1.374 51 I CB -0.157 37.745 38.000 -0.163 0.000 1.057 51 I HN 0.221 nan 8.210 nan 0.000 0.413 52 I N 0.550 120.931 120.570 -0.315 0.000 2.493 52 I HA -0.243 3.926 4.170 -0.002 0.000 0.254 52 I C 2.396 178.436 176.117 -0.129 0.000 1.160 52 I CA 1.206 62.335 61.300 -0.286 0.000 1.445 52 I CB -0.308 37.597 38.000 -0.159 0.000 1.086 52 I HN 0.158 nan 8.210 nan 0.000 0.433 53 K N 0.698 120.974 120.400 -0.206 0.000 2.025 53 K HA -0.037 4.282 4.320 -0.002 0.000 0.207 53 K C -1.593 175.108 176.600 0.170 0.000 1.049 53 K CA 0.655 56.831 56.287 -0.185 0.000 0.933 53 K CB -0.974 31.318 32.500 -0.347 0.000 0.714 53 K HN 0.269 nan 8.250 nan 0.000 0.438 54 P HA 0.101 nan 4.420 nan 0.000 0.278 54 P C -0.493 176.789 177.300 -0.029 0.000 1.238 54 P CA -0.301 62.899 63.100 0.167 0.000 0.794 54 P CB 0.929 32.659 31.700 0.051 0.000 0.955 55 C N 2.964 122.291 119.300 0.045 0.000 2.634 55 C HA 0.011 4.470 4.460 -0.002 0.000 0.417 55 C C 2.317 177.246 174.990 -0.102 0.000 1.334 55 C CA 0.195 59.190 59.018 -0.039 0.000 1.829 55 C CB -1.596 26.162 27.740 0.030 0.000 2.665 55 C HN 0.635 nan 8.230 nan 0.000 0.614 56 N N 0.120 118.762 118.700 -0.097 0.000 2.173 56 N HA -0.024 4.715 4.740 -0.002 0.000 0.184 56 N C -0.378 174.934 175.510 -0.330 0.000 1.025 56 N CA 0.840 53.785 53.050 -0.175 0.000 0.852 56 N CB 0.047 38.493 38.487 -0.068 0.000 0.998 56 N HN 0.727 nan 8.380 nan 0.000 0.427 57 H N -0.641 118.473 119.070 0.074 0.000 2.667 57 H HA 0.485 5.040 4.556 -0.002 0.000 0.353 57 H C -1.277 174.197 175.328 0.243 0.000 1.072 57 H CA -0.635 55.517 56.048 0.172 0.000 1.214 57 H CB 2.001 31.878 29.762 0.192 0.000 1.600 57 H HN -0.233 nan 8.280 nan 0.000 0.527 58 V N 3.562 123.642 119.914 0.277 0.000 2.638 58 V HA 0.261 4.380 4.120 -0.002 0.000 0.306 58 V C -0.939 175.171 176.094 0.025 0.000 1.052 58 V CA -0.764 61.635 62.300 0.164 0.000 0.885 58 V CB 2.167 34.032 31.823 0.070 0.000 0.999 58 V HN 0.480 nan 8.190 nan 0.000 0.424 59 L N 4.532 125.613 121.223 -0.237 0.000 2.313 59 L HA 0.763 5.102 4.340 -0.002 0.000 0.283 59 L C 0.021 176.794 176.870 -0.161 0.000 1.013 59 L CA 0.517 55.108 54.840 -0.415 0.000 0.816 59 L CB 1.889 43.236 42.059 -1.186 0.000 1.236 59 L HN 0.715 nan 8.230 nan 0.000 0.419 60 S N 5.889 121.537 115.700 -0.086 0.000 2.472 60 S HA 0.878 5.347 4.470 -0.002 0.000 0.303 60 S C -0.789 173.720 174.600 -0.152 0.000 1.099 60 S CA -0.683 57.441 58.200 -0.127 0.000 1.077 60 S CB 1.432 64.637 63.200 0.009 0.000 1.031 60 S HN 0.563 nan 8.310 nan 0.000 0.487 61 L N -0.545 120.569 121.223 -0.182 0.000 2.341 61 L HA 0.965 5.303 4.340 -0.002 0.000 0.254 61 L C -0.630 176.219 176.870 -0.036 0.000 1.040 61 L CA -0.794 54.022 54.840 -0.040 0.000 0.837 61 L CB 1.597 43.697 42.059 0.068 0.000 1.425 61 L HN 0.477 nan 8.230 nan 0.000 0.414 62 S N 0.699 116.422 115.700 0.039 0.000 2.619 62 S HA 0.854 5.322 4.470 -0.002 0.000 0.280 62 S C -1.175 173.476 174.600 0.085 0.000 1.150 62 S CA -0.466 57.706 58.200 -0.046 0.000 0.978 62 S CB 1.026 64.182 63.200 -0.074 0.000 1.041 62 S HN 0.669 nan 8.310 nan 0.000 0.485 63 F N 0.556 120.491 119.950 -0.024 0.000 2.578 63 F HA 0.797 5.323 4.527 -0.002 0.000 0.311 63 F C -3.193 172.618 175.800 0.019 0.000 1.094 63 F CA -2.743 55.255 58.000 -0.003 0.000 0.923 63 F CB 1.094 40.105 39.000 0.019 0.000 1.230 63 F HN 0.217 nan 8.300 nan 0.000 0.450 64 P HA 0.305 nan 4.420 nan 0.000 0.279 64 P C -0.893 176.607 177.300 0.333 0.000 1.239 64 P CA -0.078 63.120 63.100 0.162 0.000 0.789 64 P CB 1.976 33.704 31.700 0.047 0.000 0.933 65 I N 2.606 123.366 120.570 0.317 0.000 2.608 65 I HA 0.360 4.529 4.170 -0.002 0.000 0.295 65 I C 0.454 176.697 176.117 0.210 0.000 1.049 65 I CA -1.037 60.420 61.300 0.262 0.000 1.063 65 I CB 2.483 40.553 38.000 0.117 0.000 1.248 65 I HN 0.358 nan 8.210 nan 0.000 0.424 66 R N 5.707 126.165 120.500 -0.070 0.000 2.229 66 R HA 0.374 4.713 4.340 -0.002 0.000 0.332 66 R C -0.155 175.979 176.300 -0.276 0.000 0.989 66 R CA -0.650 55.132 56.100 -0.530 0.000 0.842 66 R CB 0.867 30.529 30.300 -1.063 0.000 1.119 66 R HN 0.527 nan 8.270 nan 0.000 0.456 67 R N 2.338 122.710 120.500 -0.214 0.000 2.738 67 R HA -0.039 4.300 4.340 -0.002 0.000 0.268 67 R C 0.407 176.634 176.300 -0.122 0.000 1.062 67 R CA -0.048 55.991 56.100 -0.102 0.000 1.158 67 R CB 0.497 30.755 30.300 -0.070 0.000 1.046 67 R HN 0.703 nan 8.270 nan 0.000 0.493 68 D N 0.999 121.359 120.400 -0.066 0.000 2.221 68 D HA -0.173 4.466 4.640 -0.002 0.000 0.204 68 D C 0.988 177.242 176.300 -0.077 0.000 0.982 68 D CA 1.539 55.500 54.000 -0.064 0.000 0.857 68 D CB -0.075 40.706 40.800 -0.032 0.000 0.934 68 D HN 0.557 nan 8.370 nan 0.000 0.475 69 D N -1.489 118.863 120.400 -0.080 0.000 2.328 69 D HA 0.141 4.780 4.640 -0.002 0.000 0.226 69 D C 1.463 177.702 176.300 -0.102 0.000 1.066 69 D CA 0.679 54.633 54.000 -0.076 0.000 0.861 69 D CB -0.108 40.655 40.800 -0.062 0.000 0.912 69 D HN 0.175 nan 8.370 nan 0.000 0.521 70 G N -0.102 108.606 108.800 -0.153 0.000 2.176 70 G HA2 -0.279 3.680 3.960 -0.002 0.000 0.253 70 G HA3 -0.279 3.680 3.960 -0.002 0.000 0.253 70 G C 0.384 175.115 174.900 -0.281 0.000 0.979 70 G CA 0.405 45.377 45.100 -0.213 0.000 0.641 70 G HN 0.862 nan 8.290 nan 0.000 0.530 71 S N -0.767 114.806 115.700 -0.212 0.000 2.616 71 S HA 0.674 5.143 4.470 -0.002 0.000 0.277 71 S C -0.147 174.335 174.600 -0.197 0.000 1.234 71 S CA -0.678 57.426 58.200 -0.160 0.000 1.028 71 S CB 1.345 64.518 63.200 -0.046 0.000 0.988 71 S HN 0.421 nan 8.310 nan 0.000 0.522 72 W N 0.793 122.092 121.300 -0.000 0.000 2.376 72 W HA 0.560 5.219 4.660 -0.002 0.000 0.322 72 W C 0.602 177.116 176.519 -0.007 0.000 1.160 72 W CA -0.265 57.079 57.345 -0.001 0.000 1.218 72 W CB 0.833 30.292 29.460 -0.003 0.000 1.205 72 W HN 0.850 nan 8.180 nan 0.000 0.559 73 E N 1.551 121.911 120.200 0.267 0.000 2.308 73 E HA 0.443 4.792 4.350 -0.002 0.000 0.275 73 E C -1.903 174.736 176.600 0.064 0.000 0.890 73 E CA -0.709 55.767 56.400 0.128 0.000 0.754 73 E CB 1.916 31.671 29.700 0.092 0.000 1.207 73 E HN 0.212 nan 8.360 nan 0.000 0.426 74 V N 6.139 126.048 119.914 -0.008 0.000 2.348 74 V HA 0.238 4.357 4.120 -0.002 0.000 0.270 74 V C 0.395 176.361 176.094 -0.213 0.000 1.037 74 V CA -0.647 61.589 62.300 -0.107 0.000 0.872 74 V CB 0.528 32.301 31.823 -0.084 0.000 1.002 74 V HN 0.521 nan 8.190 nan 0.000 0.464 75 I N 3.249 123.559 120.570 -0.433 0.000 2.440 75 I HA 0.675 4.844 4.170 -0.002 0.000 0.294 75 I C 0.075 175.825 176.117 -0.613 0.000 0.995 75 I CA -0.444 60.537 61.300 -0.531 0.000 1.306 75 I CB 1.593 39.201 38.000 -0.653 0.000 1.407 75 I HN 0.788 nan 8.210 nan 0.000 0.501 76 E N 3.998 123.963 120.200 -0.391 0.000 2.221 76 E HA 0.830 5.179 4.350 -0.002 0.000 0.268 76 E C -0.522 175.875 176.600 -0.339 0.000 0.933 76 E CA -1.039 55.158 56.400 -0.337 0.000 0.809 76 E CB 2.215 31.774 29.700 -0.235 0.000 1.190 76 E HN 0.924 nan 8.360 nan 0.000 0.406 77 G N 0.973 109.533 108.800 -0.400 0.000 2.690 77 G HA2 0.554 4.513 3.960 -0.002 0.000 0.291 77 G HA3 0.554 4.513 3.960 -0.002 0.000 0.291 77 G C -1.904 172.706 174.900 -0.483 0.000 1.403 77 G CA -0.710 44.230 45.100 -0.267 0.000 0.864 77 G HN 0.412 nan 8.290 nan 0.000 0.480 78 Y N -0.785 119.637 120.300 0.203 0.000 2.553 78 Y HA 0.803 5.352 4.550 -0.002 0.000 0.347 78 Y C 0.172 176.196 175.900 0.207 0.000 1.019 78 Y CA -1.058 57.133 58.100 0.152 0.000 1.032 78 Y CB 2.929 41.432 38.460 0.071 0.000 1.284 78 Y HN 0.663 nan 8.280 nan 0.000 0.466 79 R N 1.376 122.002 120.500 0.210 0.000 2.533 79 R HA 0.879 5.218 4.340 -0.002 0.000 0.288 79 R C -1.902 174.490 176.300 0.153 0.000 1.039 79 R CA -0.499 55.705 56.100 0.172 0.000 0.909 79 R CB 1.386 31.760 30.300 0.124 0.000 1.195 79 R HN 0.856 nan 8.270 nan 0.000 0.438 80 A N 3.908 126.846 122.820 0.198 0.000 2.331 80 A HA 0.477 4.795 4.320 -0.002 0.000 0.320 80 A C -1.072 176.652 177.584 0.233 0.000 1.138 80 A CA -0.697 51.463 52.037 0.205 0.000 0.790 80 A CB 1.450 20.518 19.000 0.114 0.000 1.206 80 A HN 0.742 nan 8.150 nan 0.000 0.470 81 Q N 1.368 121.334 119.800 0.277 0.000 2.394 81 Q HA 0.233 4.571 4.340 -0.002 0.000 0.259 81 Q C 0.143 176.255 176.000 0.186 0.000 1.021 81 Q CA -0.421 55.499 55.803 0.196 0.000 0.805 81 Q CB 1.486 30.302 28.738 0.130 0.000 1.226 81 Q HN 0.982 nan 8.270 nan 0.000 0.476 82 H N 1.769 120.887 119.070 0.080 0.000 2.333 82 H HA 0.092 4.646 4.556 -0.002 0.000 0.302 82 H C 0.079 175.469 175.328 0.103 0.000 1.075 82 H CA 1.304 57.391 56.048 0.065 0.000 1.348 82 H CB 0.722 30.486 29.762 0.005 0.000 1.393 82 H HN 0.431 nan 8.280 nan 0.000 0.509 83 S N -1.227 114.547 115.700 0.124 0.000 2.564 83 S HA 0.357 4.826 4.470 -0.002 0.000 0.274 83 S C -0.792 173.912 174.600 0.173 0.000 1.124 83 S CA -0.721 57.579 58.200 0.168 0.000 0.869 83 S CB 1.902 65.348 63.200 0.410 0.000 1.105 83 S HN 0.464 nan 8.310 nan 0.000 0.472 84 Q N 1.203 121.100 119.800 0.161 0.000 2.089 84 Q HA 0.196 4.535 4.340 -0.002 0.000 0.248 84 Q C 0.788 176.788 176.000 -0.000 0.000 0.828 84 Q CA -0.348 55.488 55.803 0.054 0.000 1.102 84 Q CB 0.364 29.133 28.738 0.052 0.000 1.221 84 Q HN 0.802 nan 8.270 nan 0.000 0.455 85 H N -1.016 118.008 119.070 -0.077 0.000 2.495 85 H HA 0.160 4.714 4.556 -0.002 0.000 0.287 85 H C -0.004 175.284 175.328 -0.065 0.000 1.033 85 H CA 0.521 56.467 56.048 -0.169 0.000 1.307 85 H CB 0.471 30.098 29.762 -0.225 0.000 1.401 85 H HN -0.080 nan 8.280 nan 0.000 0.555 86 R N 1.137 121.242 120.500 -0.658 0.000 2.744 86 R HA 0.384 4.723 4.340 -0.002 0.000 0.279 86 R C -0.524 175.663 176.300 -0.189 0.000 0.977 86 R CA -0.203 55.657 56.100 -0.400 0.000 0.906 86 R CB 2.017 32.021 30.300 -0.495 0.000 1.197 86 R HN 0.443 nan 8.270 nan 0.000 0.463 87 T N -1.182 113.329 114.554 -0.071 0.000 2.903 87 T HA 0.651 5.000 4.350 -0.002 0.000 0.299 87 T C -2.469 172.257 174.700 0.044 0.000 1.093 87 T CA -1.681 60.400 62.100 -0.031 0.000 1.002 87 T CB 2.363 71.215 68.868 -0.027 0.000 1.127 87 T HN 0.277 nan 8.240 nan 0.000 0.488 88 P HA 0.356 nan 4.420 nan 0.000 0.277 88 P C -0.163 176.981 177.300 -0.260 0.000 1.276 88 P CA -0.490 62.497 63.100 -0.189 0.000 0.788 88 P CB 0.347 31.863 31.700 -0.306 0.000 1.114 89 C N -0.098 119.058 119.300 -0.240 0.000 2.656 89 C HA 0.431 4.890 4.460 -0.002 0.000 0.391 89 C C 0.748 175.500 174.990 -0.397 0.000 1.300 89 C CA 0.445 59.330 59.018 -0.222 0.000 2.302 89 C CB -0.874 26.793 27.740 -0.121 0.000 2.655 89 C HN 0.516 nan 8.230 nan 0.000 0.656 90 K N 0.332 120.542 120.400 -0.317 0.000 2.468 90 K HA 0.712 5.031 4.320 -0.002 0.000 0.252 90 K C -0.517 175.991 176.600 -0.154 0.000 0.932 90 K CA 0.140 56.200 56.287 -0.380 0.000 0.794 90 K CB 1.679 33.901 32.500 -0.464 0.000 1.241 90 K HN 1.146 nan 8.250 nan 0.000 0.428 91 G N 0.607 109.334 108.800 -0.120 0.000 2.361 91 G HA2 0.432 4.391 3.960 -0.002 0.000 0.299 91 G HA3 0.432 4.391 3.960 -0.002 0.000 0.299 91 G C -0.868 174.022 174.900 -0.016 0.000 1.544 91 G CA -0.346 44.730 45.100 -0.040 0.000 0.860 91 G HN 0.732 nan 8.290 nan 0.000 0.610 92 G N -1.218 107.588 108.800 0.011 0.000 2.537 92 G HA2 0.655 4.614 3.960 -0.002 0.000 0.297 92 G HA3 0.655 4.614 3.960 -0.002 0.000 0.297 92 G C -0.460 174.476 174.900 0.061 0.000 1.310 92 G CA -0.851 44.261 45.100 0.020 0.000 1.027 92 G HN 0.737 nan 8.290 nan 0.000 0.505 93 I N 0.327 120.929 120.570 0.052 0.000 2.410 93 I HA 0.334 4.502 4.170 -0.002 0.000 0.286 93 I C 0.093 176.232 176.117 0.036 0.000 1.009 93 I CA -0.556 60.804 61.300 0.100 0.000 1.111 93 I CB 1.854 39.931 38.000 0.129 0.000 1.262 93 I HN 0.372 nan 8.210 nan 0.000 0.443 94 R N 5.719 126.293 120.500 0.123 0.000 2.312 94 R HA 0.388 4.727 4.340 -0.002 0.000 0.311 94 R C -1.627 174.852 176.300 0.298 0.000 1.004 94 R CA -0.407 55.773 56.100 0.133 0.000 0.902 94 R CB 0.934 31.314 30.300 0.135 0.000 1.073 94 R HN 0.351 nan 8.270 nan 0.000 0.457 95 Y N 2.612 122.931 120.300 0.030 0.000 2.491 95 Y HA 0.375 4.924 4.550 -0.002 0.000 0.334 95 Y C -0.158 175.762 175.900 0.033 0.000 0.969 95 Y CA -0.732 57.374 58.100 0.010 0.000 1.241 95 Y CB 1.332 39.798 38.460 0.010 0.000 1.105 95 Y HN 0.627 nan 8.280 nan 0.000 0.503 96 S N 0.539 116.335 115.700 0.161 0.000 2.543 96 S HA 0.234 4.703 4.470 -0.002 0.000 0.274 96 S C 0.569 175.218 174.600 0.082 0.000 1.149 96 S CA -0.188 58.083 58.200 0.117 0.000 0.866 96 S CB 0.838 64.108 63.200 0.117 0.000 1.111 96 S HN 0.565 nan 8.310 nan 0.000 0.457 97 T N -0.135 114.464 114.554 0.075 0.000 3.155 97 T HA 0.065 4.414 4.350 -0.002 0.000 0.264 97 T C 0.369 175.105 174.700 0.061 0.000 1.160 97 T CA 1.264 63.401 62.100 0.062 0.000 1.075 97 T CB -0.521 68.382 68.868 0.057 0.000 0.921 97 T HN 0.530 nan 8.240 nan 0.000 0.533 98 D N 1.368 121.809 120.400 0.068 0.000 2.349 98 D HA 0.161 4.800 4.640 -0.002 0.000 0.214 98 D C 0.820 177.160 176.300 0.065 0.000 1.063 98 D CA -0.121 53.917 54.000 0.063 0.000 0.847 98 D CB 0.404 41.242 40.800 0.065 0.000 0.933 98 D HN 0.551 nan 8.370 nan 0.000 0.513 99 V N -0.239 119.719 119.914 0.074 0.000 2.686 99 V HA 0.663 4.781 4.120 -0.002 0.000 0.295 99 V C 0.129 176.215 176.094 -0.013 0.000 1.055 99 V CA -0.496 61.841 62.300 0.062 0.000 1.050 99 V CB 1.303 33.195 31.823 0.115 0.000 0.984 99 V HN 0.106 nan 8.190 nan 0.000 0.482 100 S N 2.509 118.118 115.700 -0.151 0.000 2.596 100 S HA 0.415 4.883 4.470 -0.002 0.000 0.270 100 S C 0.169 174.429 174.600 -0.566 0.000 1.155 100 S CA 0.027 58.010 58.200 -0.361 0.000 0.827 100 S CB 1.254 64.363 63.200 -0.152 0.000 1.130 100 S HN 1.356 nan 8.310 nan 0.000 0.467 101 V N 1.012 120.445 119.914 -0.802 0.000 2.688 101 V HA -0.133 3.986 4.120 -0.002 0.000 0.256 101 V C 1.567 177.481 176.094 -0.300 0.000 1.084 101 V CA 2.658 64.592 62.300 -0.611 0.000 1.103 101 V CB -0.975 30.617 31.823 -0.386 0.000 0.688 101 V HN 0.964 nan 8.190 nan 0.000 0.480 102 D N -0.880 119.393 120.400 -0.211 0.000 2.162 102 D HA -0.121 4.517 4.640 -0.002 0.000 0.205 102 D C 2.196 178.469 176.300 -0.045 0.000 0.964 102 D CA 1.127 55.060 54.000 -0.112 0.000 0.847 102 D CB -0.037 40.750 40.800 -0.022 0.000 0.988 102 D HN 0.556 nan 8.370 nan 0.000 0.480 103 E N 0.116 120.313 120.200 -0.006 0.000 2.077 103 E HA -0.156 4.193 4.350 -0.002 0.000 0.193 103 E C 1.943 178.532 176.600 -0.018 0.000 0.989 103 E CA 0.746 57.198 56.400 0.086 0.000 0.800 103 E CB 0.167 29.955 29.700 0.148 0.000 0.746 103 E HN 0.074 nan 8.360 nan 0.000 0.452 104 V N 1.373 121.254 119.914 -0.054 0.000 2.343 104 V HA -0.266 3.852 4.120 -0.002 0.000 0.247 104 V C 2.184 178.257 176.094 -0.035 0.000 1.051 104 V CA 2.148 64.434 62.300 -0.023 0.000 1.036 104 V CB -0.363 31.454 31.823 -0.010 0.000 0.654 104 V HN 0.245 nan 8.190 nan 0.000 0.451 105 K N 0.493 120.840 120.400 -0.089 0.000 2.097 105 K HA -0.095 4.224 4.320 -0.002 0.000 0.206 105 K C 2.271 178.896 176.600 0.041 0.000 1.049 105 K CA 1.474 57.711 56.287 -0.083 0.000 0.933 105 K CB -0.447 31.831 32.500 -0.369 0.000 0.717 105 K HN 0.472 nan 8.250 nan 0.000 0.442 106 A N 1.454 124.255 122.820 -0.032 0.000 1.855 106 A HA -0.133 4.185 4.320 -0.002 0.000 0.215 106 A C 2.029 179.430 177.584 -0.306 0.000 1.191 106 A CA 1.122 53.026 52.037 -0.222 0.000 0.613 106 A CB -0.552 17.881 19.000 -0.945 0.000 0.829 106 A HN 0.080 nan 8.150 nan 0.000 0.442 107 L N -0.307 120.747 121.223 -0.281 0.000 2.081 107 L HA -0.228 4.110 4.340 -0.002 0.000 0.212 107 L C 2.921 179.758 176.870 -0.056 0.000 1.080 107 L CA 2.102 56.884 54.840 -0.096 0.000 0.754 107 L CB -1.628 40.435 42.059 0.007 0.000 0.893 107 L HN 0.468 nan 8.230 nan 0.000 0.433 108 A N -0.755 122.041 122.820 -0.040 0.000 1.929 108 A HA -0.139 4.179 4.320 -0.002 0.000 0.216 108 A C 2.459 179.955 177.584 -0.147 0.000 1.176 108 A CA 1.597 53.623 52.037 -0.017 0.000 0.628 108 A CB -0.553 18.487 19.000 0.068 0.000 0.816 108 A HN 0.552 nan 8.150 nan 0.000 0.444 109 S N 0.328 115.867 115.700 -0.269 0.000 2.383 109 S HA -0.079 4.390 4.470 -0.002 0.000 0.227 109 S C 1.872 176.081 174.600 -0.651 0.000 1.026 109 S CA 1.295 59.000 58.200 -0.825 0.000 0.981 109 S CB -0.777 62.103 63.200 -0.533 0.000 0.818 109 S HN 0.431 nan 8.310 nan 0.000 0.472 110 L N 0.319 121.426 121.223 -0.194 0.000 2.079 110 L HA -0.097 4.241 4.340 -0.002 0.000 0.210 110 L C 2.877 179.704 176.870 -0.072 0.000 1.081 110 L CA 1.257 56.098 54.840 0.002 0.000 0.752 110 L CB -0.602 41.510 42.059 0.087 0.000 0.896 110 L HN 0.353 nan 8.230 nan 0.000 0.433 111 M N -0.841 118.694 119.600 -0.109 0.000 2.175 111 M HA -0.153 4.326 4.480 -0.002 0.000 0.264 111 M C 2.530 178.783 176.300 -0.079 0.000 1.063 111 M CA 2.185 57.450 55.300 -0.059 0.000 1.119 111 M CB -1.386 31.194 32.600 -0.033 0.000 1.377 111 M HN 0.388 nan 8.290 nan 0.000 0.415 112 T N -0.784 113.645 114.554 -0.209 0.000 2.857 112 T HA -0.135 4.214 4.350 -0.002 0.000 0.266 112 T C 1.796 176.471 174.700 -0.041 0.000 1.048 112 T CA 1.052 63.092 62.100 -0.100 0.000 1.139 112 T CB -0.411 68.465 68.868 0.013 0.000 0.874 112 T HN 0.425 nan 8.240 nan 0.000 0.455 113 Y N 1.428 121.745 120.300 0.028 0.000 2.163 113 Y HA 0.056 4.604 4.550 -0.002 0.000 0.288 113 Y C 2.849 178.711 175.900 -0.063 0.000 1.136 113 Y CA 1.160 59.242 58.100 -0.030 0.000 1.147 113 Y CB -0.227 38.153 38.460 -0.134 0.000 0.987 113 Y HN 0.173 nan 8.280 nan 0.000 0.509 114 K N 0.475 120.919 120.400 0.074 0.000 2.020 114 K HA -0.244 4.075 4.320 -0.002 0.000 0.212 114 K C 2.051 178.665 176.600 0.023 0.000 1.050 114 K CA 2.163 58.468 56.287 0.028 0.000 0.929 114 K CB -0.656 31.855 32.500 0.017 0.000 0.714 114 K HN 0.343 nan 8.250 nan 0.000 0.443 115 C N 0.536 119.849 119.300 0.022 0.000 2.413 115 C HA -0.080 4.379 4.460 -0.002 0.000 0.277 115 C C 2.888 177.880 174.990 0.004 0.000 1.265 115 C CA 0.930 59.944 59.018 -0.008 0.000 1.752 115 C CB -1.113 26.631 27.740 0.007 0.000 1.998 115 C HN 0.679 nan 8.230 nan 0.000 0.489 116 A N -0.505 122.362 122.820 0.079 0.000 2.119 116 A HA 0.022 4.341 4.320 -0.002 0.000 0.217 116 A C 2.215 179.836 177.584 0.062 0.000 1.153 116 A CA 1.363 53.462 52.037 0.103 0.000 0.692 116 A CB -0.370 18.741 19.000 0.185 0.000 0.799 116 A HN 0.389 nan 8.150 nan 0.000 0.458 117 V N 0.005 119.947 119.914 0.047 0.000 2.407 117 V HA -0.135 3.983 4.120 -0.002 0.000 0.245 117 V C 2.227 178.351 176.094 0.049 0.000 1.041 117 V CA 1.883 64.210 62.300 0.045 0.000 1.040 117 V CB 0.097 31.950 31.823 0.050 0.000 0.671 117 V HN 0.555 nan 8.190 nan 0.000 0.455 118 V N -2.744 117.187 119.914 0.027 0.000 3.563 118 V HA 0.220 4.338 4.120 -0.002 0.000 0.299 118 V C 0.629 176.708 176.094 -0.025 0.000 1.290 118 V CA 0.241 62.545 62.300 0.007 0.000 1.201 118 V CB -0.791 31.017 31.823 -0.025 0.000 1.045 118 V HN 0.594 nan 8.190 nan 0.000 0.425 119 D N -0.523 119.862 120.400 -0.025 0.000 2.983 119 D HA -0.156 4.482 4.640 -0.002 0.000 0.225 119 D C 0.258 176.462 176.300 -0.159 0.000 1.174 119 D CA 1.011 54.985 54.000 -0.042 0.000 0.831 119 D CB -1.107 39.699 40.800 0.010 0.000 1.104 119 D HN 0.511 nan 8.370 nan 0.000 0.421 120 V N 2.012 121.764 119.914 -0.270 0.000 2.455 120 V HA 0.150 4.269 4.120 -0.002 0.000 0.273 120 V C -1.342 174.352 176.094 -0.667 0.000 1.045 120 V CA -0.752 61.167 62.300 -0.634 0.000 0.976 120 V CB 1.437 32.906 31.823 -0.590 0.000 0.993 120 V HN -0.057 nan 8.190 nan 0.000 0.475 121 P HA 0.236 nan 4.420 nan 0.000 0.218 121 P C -0.639 176.343 177.300 -0.529 0.000 1.793 121 P CA 0.243 63.009 63.100 -0.556 0.000 0.941 121 P CB -0.390 31.077 31.700 -0.388 0.000 1.919 122 F N -0.287 119.480 119.950 -0.304 0.000 2.579 122 F HA 0.616 5.141 4.527 -0.002 0.000 0.324 122 F C 1.360 177.015 175.800 -0.242 0.000 1.058 122 F CA -1.301 56.520 58.000 -0.299 0.000 0.944 122 F CB 2.082 40.898 39.000 -0.307 0.000 1.245 122 F HN -0.025 nan 8.300 nan 0.000 0.477 123 G N 0.059 108.857 108.800 -0.004 0.000 2.502 123 G HA2 0.502 4.461 3.960 -0.002 0.000 0.305 123 G HA3 0.502 4.461 3.960 -0.002 0.000 0.305 123 G C -0.471 174.468 174.900 0.064 0.000 1.190 123 G CA -0.631 44.488 45.100 0.032 0.000 0.933 123 G HN 0.855 nan 8.290 nan 0.000 0.503 124 G N -1.486 107.379 108.800 0.108 0.000 2.425 124 G HA2 0.741 4.700 3.960 -0.002 0.000 0.302 124 G HA3 0.741 4.700 3.960 -0.002 0.000 0.302 124 G C -0.409 174.529 174.900 0.062 0.000 1.159 124 G CA 0.393 45.522 45.100 0.048 0.000 0.865 124 G HN 1.462 nan 8.290 nan 0.000 0.515 125 A N 0.888 123.724 122.820 0.028 0.000 2.597 125 A HA 0.825 5.143 4.320 -0.002 0.000 0.292 125 A C -1.002 176.610 177.584 0.048 0.000 1.057 125 A CA -0.733 51.338 52.037 0.056 0.000 0.674 125 A CB 2.172 21.196 19.000 0.041 0.000 1.278 125 A HN 0.860 nan 8.150 nan 0.000 0.416 126 K N -0.383 120.068 120.400 0.084 0.000 2.551 126 K HA 0.852 5.171 4.320 -0.002 0.000 0.269 126 K C -1.054 175.634 176.600 0.147 0.000 0.949 126 K CA 0.450 56.793 56.287 0.093 0.000 0.849 126 K CB 2.198 34.740 32.500 0.071 0.000 1.411 126 K HN 1.885 nan 8.250 nan 0.000 0.432 127 A N 0.775 123.704 122.820 0.181 0.000 2.479 127 A HA 0.918 5.237 4.320 -0.002 0.000 0.296 127 A C -0.927 176.811 177.584 0.257 0.000 1.121 127 A CA -0.399 51.802 52.037 0.274 0.000 0.743 127 A CB 1.884 21.123 19.000 0.398 0.000 1.323 127 A HN 0.744 nan 8.150 nan 0.000 0.415 128 G N -0.720 108.252 108.800 0.286 0.000 2.719 128 G HA2 0.579 4.537 3.960 -0.002 0.000 0.298 128 G HA3 0.579 4.537 3.960 -0.002 0.000 0.298 128 G C -1.705 173.252 174.900 0.096 0.000 1.411 128 G CA -0.392 44.838 45.100 0.216 0.000 0.991 128 G HN 1.042 nan 8.290 nan 0.000 0.509 129 V N 1.506 121.406 119.914 -0.023 0.000 2.378 129 V HA 0.369 4.488 4.120 -0.002 0.000 0.288 129 V C 0.511 176.504 176.094 -0.168 0.000 1.016 129 V CA -0.961 61.164 62.300 -0.292 0.000 0.840 129 V CB 1.602 32.999 31.823 -0.710 0.000 0.994 129 V HN 0.789 nan 8.190 nan 0.000 0.431 130 K N 6.623 126.966 120.400 -0.095 0.000 2.199 130 K HA 0.362 4.681 4.320 -0.002 0.000 0.226 130 K C -0.299 176.258 176.600 -0.071 0.000 1.237 130 K CA 0.084 56.360 56.287 -0.019 0.000 1.170 130 K CB -0.390 32.144 32.500 0.057 0.000 1.418 130 K HN 0.787 nan 8.250 nan 0.000 0.255 131 I N -1.920 118.597 120.570 -0.088 0.000 3.279 131 I HA 0.407 4.575 4.170 -0.002 0.000 0.315 131 I C -1.562 174.598 176.117 0.072 0.000 1.225 131 I CA -1.324 59.959 61.300 -0.027 0.000 0.947 131 I CB 2.214 40.073 38.000 -0.234 0.000 1.293 131 I HN 0.117 nan 8.210 nan 0.000 0.468 132 N N 2.426 121.254 118.700 0.214 0.000 2.564 132 N HA 0.448 5.186 4.740 -0.002 0.000 0.248 132 N C -2.179 173.505 175.510 0.290 0.000 0.986 132 N CA -1.858 51.311 53.050 0.197 0.000 0.921 132 N CB 1.623 40.192 38.487 0.136 0.000 1.136 132 N HN 0.379 nan 8.380 nan 0.000 0.509 133 P HA -0.195 nan 4.420 nan 0.000 0.217 133 P C 0.473 177.931 177.300 0.264 0.000 1.148 133 P CA 1.351 64.621 63.100 0.283 0.000 0.834 133 P CB 0.265 32.118 31.700 0.256 0.000 0.783 134 K N -1.020 119.487 120.400 0.178 0.000 2.209 134 K HA -0.065 4.253 4.320 -0.002 0.000 0.204 134 K C 1.238 177.879 176.600 0.068 0.000 1.048 134 K CA 0.914 57.270 56.287 0.114 0.000 0.940 134 K CB -0.410 32.137 32.500 0.079 0.000 0.729 134 K HN 0.132 nan 8.250 nan 0.000 0.451 135 N N -0.108 118.612 118.700 0.033 0.000 2.449 135 N HA -0.007 4.731 4.740 -0.002 0.000 0.191 135 N C -0.756 174.508 175.510 -0.410 0.000 1.161 135 N CA 0.593 53.520 53.050 -0.206 0.000 0.863 135 N CB 0.253 38.526 38.487 -0.357 0.000 0.980 135 N HN 0.140 nan 8.380 nan 0.000 0.458 136 Y N -0.560 119.754 120.300 0.023 0.000 2.499 136 Y HA 0.267 4.815 4.550 -0.002 0.000 0.347 136 Y C 0.917 176.838 175.900 0.035 0.000 0.987 136 Y CA -1.386 56.725 58.100 0.019 0.000 1.044 136 Y CB 1.068 39.538 38.460 0.016 0.000 1.245 136 Y HN -0.202 nan 8.280 nan 0.000 0.461 137 T N -2.445 112.208 114.554 0.165 0.000 2.860 137 T HA 0.066 4.414 4.350 -0.002 0.000 0.299 137 T C 0.613 175.399 174.700 0.143 0.000 1.045 137 T CA -0.480 61.690 62.100 0.116 0.000 1.071 137 T CB 0.738 69.646 68.868 0.067 0.000 0.985 137 T HN 0.592 nan 8.240 nan 0.000 0.537 138 D N 0.765 121.247 120.400 0.136 0.000 2.182 138 D HA -0.113 4.526 4.640 -0.002 0.000 0.201 138 D C 1.929 178.289 176.300 0.099 0.000 0.986 138 D CA 1.189 55.298 54.000 0.182 0.000 0.847 138 D CB -0.440 40.479 40.800 0.198 0.000 0.942 138 D HN 0.726 nan 8.370 nan 0.000 0.467 139 N N 0.856 119.581 118.700 0.043 0.000 2.120 139 N HA -0.150 4.588 4.740 -0.002 0.000 0.188 139 N C 1.393 176.858 175.510 -0.075 0.000 1.024 139 N CA 1.177 54.206 53.050 -0.036 0.000 0.852 139 N CB 0.072 38.546 38.487 -0.022 0.000 1.003 139 N HN 0.189 nan 8.380 nan 0.000 0.424 140 E N -0.311 119.888 120.200 -0.002 0.000 2.150 140 E HA -0.076 4.272 4.350 -0.002 0.000 0.193 140 E C 1.857 178.426 176.600 -0.052 0.000 0.985 140 E CA 0.542 56.944 56.400 0.004 0.000 0.814 140 E CB -0.033 29.747 29.700 0.133 0.000 0.752 140 E HN 0.397 nan 8.360 nan 0.000 0.466 141 L N 0.794 122.013 121.223 -0.007 0.000 2.156 141 L HA -0.142 4.196 4.340 -0.002 0.000 0.208 141 L C 2.578 179.373 176.870 -0.125 0.000 1.095 141 L CA 0.960 55.823 54.840 0.038 0.000 0.770 141 L CB -0.130 42.098 42.059 0.282 0.000 0.914 141 L HN 0.179 nan 8.230 nan 0.000 0.439 142 E N 0.454 120.307 120.200 -0.579 0.000 2.072 142 E HA -0.215 4.134 4.350 -0.002 0.000 0.190 142 E C 2.099 178.377 176.600 -0.536 0.000 0.982 142 E CA 0.942 56.602 56.400 -1.234 0.000 0.803 142 E CB 0.194 29.014 29.700 -1.466 0.000 0.755 142 E HN 0.331 nan 8.360 nan 0.000 0.453 143 K N 0.269 120.490 120.400 -0.298 0.000 2.097 143 K HA -0.129 4.190 4.320 -0.002 0.000 0.206 143 K C 2.195 178.772 176.600 -0.038 0.000 1.049 143 K CA 1.317 57.521 56.287 -0.138 0.000 0.933 143 K CB -0.086 32.369 32.500 -0.074 0.000 0.717 143 K HN 0.277 nan 8.250 nan 0.000 0.442 144 I N 0.500 121.054 120.570 -0.026 0.000 2.233 144 I HA -0.247 3.921 4.170 -0.002 0.000 0.243 144 I C 2.801 179.015 176.117 0.162 0.000 1.093 144 I CA 1.450 62.800 61.300 0.085 0.000 1.380 144 I CB -0.434 37.509 38.000 -0.095 0.000 1.067 144 I HN 0.291 nan 8.210 nan 0.000 0.413 145 T N -0.087 114.576 114.554 0.181 0.000 2.904 145 T HA -0.109 4.240 4.350 -0.002 0.000 0.267 145 T C 2.063 176.914 174.700 0.251 0.000 1.059 145 T CA 0.904 63.217 62.100 0.354 0.000 1.137 145 T CB -0.122 69.089 68.868 0.571 0.000 0.879 145 T HN 0.220 nan 8.240 nan 0.000 0.467 146 R N 0.152 120.712 120.500 0.099 0.000 2.081 146 R HA 0.001 4.339 4.340 -0.002 0.000 0.235 146 R C 2.744 179.040 176.300 -0.005 0.000 1.131 146 R CA 1.635 57.759 56.100 0.041 0.000 0.960 146 R CB -0.289 29.979 30.300 -0.053 0.000 0.856 146 R HN 0.311 nan 8.270 nan 0.000 0.436 147 R N 0.327 120.799 120.500 -0.047 0.000 2.115 147 R HA -0.090 4.249 4.340 -0.002 0.000 0.226 147 R C 1.842 177.909 176.300 -0.387 0.000 1.100 147 R CA 1.065 57.042 56.100 -0.204 0.000 0.980 147 R CB -0.584 29.594 30.300 -0.203 0.000 0.875 147 R HN 0.117 nan 8.270 nan 0.000 0.445 148 F N 0.761 120.463 119.950 -0.414 0.000 2.146 148 F HA -0.090 4.436 4.527 -0.002 0.000 0.298 148 F C 1.699 177.403 175.800 -0.159 0.000 1.096 148 F CA 1.941 59.725 58.000 -0.360 0.000 1.275 148 F CB -0.691 38.308 39.000 -0.003 0.000 1.008 148 F HN 0.011 nan 8.300 nan 0.000 0.480 149 T N 1.345 115.856 114.554 -0.072 0.000 2.652 149 T HA -0.234 4.114 4.350 -0.002 0.000 0.267 149 T C 2.131 176.766 174.700 -0.108 0.000 1.039 149 T CA 1.858 63.907 62.100 -0.083 0.000 1.153 149 T CB -0.286 68.620 68.868 0.064 0.000 0.863 149 T HN 0.157 nan 8.240 nan 0.000 0.428 150 M N 1.215 120.750 119.600 -0.107 0.000 2.082 150 M HA -0.106 4.373 4.480 -0.002 0.000 0.258 150 M C 2.313 178.528 176.300 -0.143 0.000 1.069 150 M CA 1.574 56.809 55.300 -0.109 0.000 1.102 150 M CB -1.045 31.488 32.600 -0.112 0.000 1.336 150 M HN 0.221 nan 8.290 nan 0.000 0.404 151 E N 0.275 120.335 120.200 -0.233 0.000 2.153 151 E HA -0.075 4.273 4.350 -0.002 0.000 0.194 151 E C 2.236 178.721 176.600 -0.191 0.000 0.988 151 E CA 0.961 57.231 56.400 -0.216 0.000 0.811 151 E CB -0.406 29.123 29.700 -0.285 0.000 0.746 151 E HN 0.548 nan 8.360 nan 0.000 0.466 152 L N 0.226 121.284 121.223 -0.275 0.000 2.072 152 L HA -0.041 4.298 4.340 -0.002 0.000 0.205 152 L C 2.549 179.418 176.870 -0.002 0.000 1.079 152 L CA 0.870 55.605 54.840 -0.176 0.000 0.752 152 L CB -0.549 41.328 42.059 -0.302 0.000 0.906 152 L HN 0.035 nan 8.230 nan 0.000 0.436 153 A N 0.652 123.469 122.820 -0.006 0.000 1.883 153 A HA -0.228 4.091 4.320 -0.002 0.000 0.217 153 A C 2.288 179.896 177.584 0.039 0.000 1.186 153 A CA 1.709 53.788 52.037 0.069 0.000 0.624 153 A CB -0.411 18.632 19.000 0.072 0.000 0.822 153 A HN 0.320 nan 8.150 nan 0.000 0.444 154 K N -0.573 119.828 120.400 0.001 0.000 2.160 154 K HA -0.134 4.184 4.320 -0.002 0.000 0.206 154 K C 0.859 177.482 176.600 0.039 0.000 1.047 154 K CA 1.293 57.583 56.287 0.004 0.000 0.930 154 K CB -0.076 32.414 32.500 -0.016 0.000 0.720 154 K HN 0.229 nan 8.250 nan 0.000 0.450 155 K N -0.544 119.908 120.400 0.086 0.000 2.399 155 K HA 0.102 4.421 4.320 -0.002 0.000 0.204 155 K C 0.436 177.161 176.600 0.209 0.000 1.023 155 K CA 0.404 56.791 56.287 0.167 0.000 1.127 155 K CB 1.233 33.860 32.500 0.210 0.000 0.856 155 K HN 0.330 nan 8.250 nan 0.000 0.514 156 G N 1.569 110.426 108.800 0.096 0.000 2.248 156 G HA2 -0.256 3.703 3.960 -0.002 0.000 0.263 156 G HA3 -0.256 3.703 3.960 -0.002 0.000 0.263 156 G C 0.111 174.877 174.900 -0.223 0.000 1.082 156 G CA -0.196 44.868 45.100 -0.061 0.000 0.863 156 G HN 0.320 nan 8.290 nan 0.000 0.495 157 F N -0.631 119.281 119.950 -0.064 0.000 2.729 157 F HA 0.558 5.084 4.527 -0.002 0.000 0.315 157 F C 0.832 176.575 175.800 -0.096 0.000 1.102 157 F CA -0.129 57.822 58.000 -0.081 0.000 1.204 157 F CB 0.767 39.717 39.000 -0.083 0.000 1.052 157 F HN 0.334 nan 8.300 nan 0.000 0.551 158 I N -0.442 120.147 120.570 0.031 0.000 2.841 158 I HA 0.765 4.934 4.170 -0.002 0.000 0.298 158 I C -0.843 175.232 176.117 -0.069 0.000 1.304 158 I CA -0.326 60.943 61.300 -0.052 0.000 1.019 158 I CB 2.035 39.997 38.000 -0.063 0.000 1.282 158 I HN 0.033 nan 8.210 nan 0.000 0.432 159 G N 5.087 113.756 108.800 -0.219 0.000 2.368 159 G HA2 0.216 4.175 3.960 -0.002 0.000 0.303 159 G HA3 0.216 4.175 3.960 -0.002 0.000 0.303 159 G C -3.161 171.659 174.900 -0.133 0.000 1.590 159 G CA -0.562 44.417 45.100 -0.201 0.000 0.938 159 G HN 0.353 nan 8.290 nan 0.000 0.675 160 P HA 0.098 nan 4.420 nan 0.000 0.226 160 P C 1.538 178.969 177.300 0.218 0.000 1.153 160 P CA 1.612 64.782 63.100 0.116 0.000 0.777 160 P CB 0.369 32.145 31.700 0.127 0.000 0.794 161 G N -1.449 107.421 108.800 0.117 0.000 3.192 161 G HA2 0.177 4.135 3.960 -0.002 0.000 0.239 161 G HA3 0.177 4.135 3.960 -0.002 0.000 0.239 161 G C 0.960 175.868 174.900 0.012 0.000 1.084 161 G CA 0.112 45.280 45.100 0.113 0.000 0.784 161 G HN 0.216 nan 8.290 nan 0.000 0.540 162 V N -2.500 117.384 119.914 -0.050 0.000 2.948 162 V HA 0.374 4.492 4.120 -0.002 0.000 0.234 162 V C -0.090 175.905 176.094 -0.165 0.000 1.205 162 V CA 0.334 62.563 62.300 -0.117 0.000 1.234 162 V CB 0.832 32.564 31.823 -0.152 0.000 1.020 162 V HN 0.040 nan 8.190 nan 0.000 0.491 163 D N 0.171 120.468 120.400 -0.172 0.000 2.738 163 D HA 0.431 5.069 4.640 -0.002 0.000 0.218 163 D C -1.628 174.548 176.300 -0.207 0.000 1.345 163 D CA -0.008 53.879 54.000 -0.188 0.000 0.943 163 D CB 2.472 43.195 40.800 -0.127 0.000 1.514 163 D HN 0.055 nan 8.370 nan 0.000 0.585 164 V N 5.679 125.419 119.914 -0.290 0.000 2.284 164 V HA 0.361 4.480 4.120 -0.002 0.000 0.274 164 V C -1.950 174.015 176.094 -0.215 0.000 1.023 164 V CA -1.447 60.690 62.300 -0.273 0.000 0.808 164 V CB 1.288 32.867 31.823 -0.406 0.000 1.035 164 V HN 0.391 nan 8.190 nan 0.000 0.445 165 P HA 0.481 nan 4.420 nan 0.000 0.281 165 P C -0.333 176.934 177.300 -0.056 0.000 1.274 165 P CA 0.103 63.169 63.100 -0.056 0.000 0.794 165 P CB 0.612 32.312 31.700 0.000 0.000 1.201 166 A N -1.961 120.844 122.820 -0.024 0.000 2.549 166 A HA 0.553 4.871 4.320 -0.002 0.000 0.291 166 A C -3.005 174.563 177.584 -0.027 0.000 1.034 166 A CA -0.996 51.024 52.037 -0.027 0.000 0.655 166 A CB 0.219 19.198 19.000 -0.035 0.000 1.299 166 A HN 0.273 nan 8.150 nan 0.000 0.427 167 P HA 0.506 nan 4.420 nan 0.000 0.272 167 P C -0.554 176.722 177.300 -0.040 0.000 1.230 167 P CA 0.587 63.650 63.100 -0.062 0.000 0.788 167 P CB 1.198 32.857 31.700 -0.069 0.000 0.949 168 D N -0.572 119.798 120.400 -0.049 0.000 3.703 168 D HA 0.290 4.929 4.640 -0.002 0.000 0.315 168 D C -0.456 175.834 176.300 -0.016 0.000 1.464 168 D CA -0.578 53.416 54.000 -0.011 0.000 0.982 168 D CB 0.464 41.276 40.800 0.019 0.000 1.391 168 D HN 0.139 nan 8.370 nan 0.000 0.625 169 M N 0.957 120.569 119.600 0.021 0.000 2.269 169 M HA 0.129 4.607 4.480 -0.002 0.000 0.350 169 M C 0.076 176.390 176.300 0.022 0.000 1.429 169 M CA 0.698 56.020 55.300 0.035 0.000 1.063 169 M CB 0.689 33.331 32.600 0.070 0.000 1.841 169 M HN 0.500 nan 8.290 nan 0.000 0.455 170 S N -0.046 115.665 115.700 0.018 0.000 3.261 170 S HA -0.131 4.337 4.470 -0.002 0.000 0.287 170 S C 0.168 174.718 174.600 -0.083 0.000 1.281 170 S CA 1.452 59.669 58.200 0.027 0.000 1.053 170 S CB -1.643 61.636 63.200 0.131 0.000 1.251 170 S HN 0.975 nan 8.310 nan 0.000 0.659 171 T N -1.482 112.973 114.554 -0.165 0.000 2.893 171 T HA 0.778 5.126 4.350 -0.002 0.000 0.293 171 T C 0.062 174.667 174.700 -0.158 0.000 1.027 171 T CA -0.049 61.898 62.100 -0.256 0.000 0.988 171 T CB 2.327 70.917 68.868 -0.463 0.000 1.043 171 T HN 0.646 nan 8.240 nan 0.000 0.461 172 G N 0.498 109.202 108.800 -0.160 0.000 2.911 172 G HA2 0.478 4.437 3.960 -0.002 0.000 0.299 172 G HA3 0.478 4.437 3.960 -0.002 0.000 0.299 172 G C 0.296 175.103 174.900 -0.156 0.000 1.283 172 G CA -0.672 44.351 45.100 -0.130 0.000 0.805 172 G HN 0.684 nan 8.290 nan 0.000 0.548 173 E N -0.593 119.528 120.200 -0.132 0.000 2.217 173 E HA -0.343 4.006 4.350 -0.002 0.000 0.219 173 E C 2.352 178.814 176.600 -0.231 0.000 1.070 173 E CA 2.022 58.337 56.400 -0.142 0.000 0.889 173 E CB -0.027 29.602 29.700 -0.119 0.000 0.768 173 E HN 0.437 nan 8.360 nan 0.000 0.465 174 R N 0.514 120.824 120.500 -0.316 0.000 2.088 174 R HA -0.189 4.150 4.340 -0.002 0.000 0.232 174 R C 2.388 178.178 176.300 -0.849 0.000 1.136 174 R CA 2.077 57.823 56.100 -0.589 0.000 0.926 174 R CB -0.152 29.790 30.300 -0.596 0.000 0.837 174 R HN 0.208 nan 8.270 nan 0.000 0.429 175 E N 0.508 120.350 120.200 -0.598 0.000 2.085 175 E HA -0.231 4.118 4.350 -0.002 0.000 0.194 175 E C 2.006 178.556 176.600 -0.083 0.000 0.994 175 E CA 1.096 57.335 56.400 -0.268 0.000 0.801 175 E CB -0.393 29.276 29.700 -0.052 0.000 0.743 175 E HN 0.390 nan 8.360 nan 0.000 0.453 176 M N 1.221 120.752 119.600 -0.116 0.000 2.202 176 M HA -0.083 4.395 4.480 -0.002 0.000 0.262 176 M C 2.371 178.666 176.300 -0.008 0.000 1.063 176 M CA 1.146 56.423 55.300 -0.037 0.000 1.097 176 M CB -1.304 31.267 32.600 -0.049 0.000 1.382 176 M HN 0.082 nan 8.290 nan 0.000 0.413 177 S N -0.805 114.835 115.700 -0.099 0.000 2.406 177 S HA -0.103 4.366 4.470 -0.002 0.000 0.228 177 S C 1.617 176.285 174.600 0.113 0.000 1.020 177 S CA 0.690 58.867 58.200 -0.040 0.000 0.965 177 S CB -0.097 63.013 63.200 -0.150 0.000 0.798 177 S HN 0.510 nan 8.310 nan 0.000 0.488 178 W N 1.462 122.805 121.300 0.071 0.000 2.418 178 W HA 0.191 4.849 4.660 -0.002 0.000 0.292 178 W C 2.005 178.575 176.519 0.086 0.000 1.213 178 W CA -0.216 57.176 57.345 0.077 0.000 1.283 178 W CB -1.178 28.331 29.460 0.083 0.000 1.119 178 W HN 0.335 nan 8.180 nan 0.000 0.542 179 I N 0.360 121.113 120.570 0.305 0.000 2.179 179 I HA -0.276 3.893 4.170 -0.002 0.000 0.242 179 I C 2.552 178.779 176.117 0.183 0.000 1.088 179 I CA 1.656 63.086 61.300 0.217 0.000 1.357 179 I CB -0.943 37.152 38.000 0.158 0.000 1.051 179 I HN -0.175 nan 8.210 nan 0.000 0.409 180 A N 0.345 123.262 122.820 0.161 0.000 1.898 180 A HA -0.275 4.044 4.320 -0.002 0.000 0.216 180 A C 1.970 179.654 177.584 0.167 0.000 1.181 180 A CA 2.162 54.290 52.037 0.153 0.000 0.620 180 A CB -0.752 18.355 19.000 0.179 0.000 0.819 180 A HN 0.439 nan 8.150 nan 0.000 0.442 181 D N -0.829 119.689 120.400 0.196 0.000 2.092 181 D HA -0.185 4.454 4.640 -0.002 0.000 0.193 181 D C 2.143 178.518 176.300 0.125 0.000 0.994 181 D CA 2.546 56.653 54.000 0.179 0.000 0.828 181 D CB -0.121 40.800 40.800 0.202 0.000 0.963 181 D HN 0.446 nan 8.370 nan 0.000 0.450 182 T N -2.252 112.383 114.554 0.135 0.000 2.985 182 T HA -0.178 4.171 4.350 -0.002 0.000 0.266 182 T C 1.982 176.715 174.700 0.055 0.000 1.076 182 T CA 0.861 63.007 62.100 0.077 0.000 1.135 182 T CB -0.725 68.184 68.868 0.068 0.000 0.890 182 T HN 0.323 nan 8.240 nan 0.000 0.480 183 Y N 1.882 122.178 120.300 -0.007 0.000 2.145 183 Y HA 0.091 4.639 4.550 -0.002 0.000 0.286 183 Y C 2.670 178.533 175.900 -0.061 0.000 1.145 183 Y CA 1.551 59.631 58.100 -0.034 0.000 1.148 183 Y CB -0.686 37.754 38.460 -0.034 0.000 0.981 183 Y HN 0.322 nan 8.280 nan 0.000 0.507 184 A N -1.696 121.132 122.820 0.013 0.000 2.119 184 A HA -0.006 4.313 4.320 -0.002 0.000 0.216 184 A C 2.059 179.605 177.584 -0.063 0.000 1.152 184 A CA 1.267 53.245 52.037 -0.099 0.000 0.708 184 A CB -0.567 18.228 19.000 -0.340 0.000 0.805 184 A HN 0.381 nan 8.150 nan 0.000 0.460 185 S N -0.769 114.900 115.700 -0.052 0.000 2.575 185 S HA 0.155 4.624 4.470 -0.002 0.000 0.215 185 S C 0.814 175.329 174.600 -0.142 0.000 0.966 185 S CA 0.787 58.943 58.200 -0.073 0.000 0.911 185 S CB 0.132 63.309 63.200 -0.039 0.000 0.780 185 S HN 0.633 nan 8.310 nan 0.000 0.514 186 T N 1.042 115.501 114.554 -0.159 0.000 1.930 186 T HA 0.263 4.611 4.350 -0.002 0.000 0.170 186 T C 1.403 175.973 174.700 -0.216 0.000 0.695 186 T CA -0.484 61.511 62.100 -0.176 0.000 1.111 186 T CB -0.333 68.441 68.868 -0.157 0.000 2.969 186 T HN -0.026 nan 8.240 nan 0.000 0.407 187 I N 1.495 121.874 120.570 -0.319 0.000 2.229 187 I HA -0.122 4.046 4.170 -0.002 0.000 0.250 187 I C 2.160 178.070 176.117 -0.345 0.000 1.096 187 I CA 2.119 63.210 61.300 -0.348 0.000 1.358 187 I CB -1.862 35.828 38.000 -0.517 0.000 1.047 187 I HN 0.633 nan 8.210 nan 0.000 0.422 188 G N -0.784 107.704 108.800 -0.519 0.000 3.448 188 G HA2 -0.045 3.913 3.960 -0.002 0.000 0.261 188 G HA3 -0.045 3.913 3.960 -0.002 0.000 0.261 188 G C 1.300 176.138 174.900 -0.103 0.000 1.173 188 G CA -0.201 44.749 45.100 -0.249 0.000 0.835 188 G HN 0.494 nan 8.290 nan 0.000 0.534 189 H N -0.422 118.497 119.070 -0.252 0.000 2.489 189 H HA -0.052 4.503 4.556 -0.002 0.000 0.293 189 H C 0.673 175.725 175.328 -0.460 0.000 1.066 189 H CA 0.963 56.792 56.048 -0.364 0.000 1.305 189 H CB 0.320 29.787 29.762 -0.492 0.000 1.386 189 H HN 0.545 nan 8.280 nan 0.000 0.551 190 Y N -0.201 120.021 120.300 -0.129 0.000 2.467 190 Y HA 0.114 4.663 4.550 -0.002 0.000 0.250 190 Y C 0.147 175.999 175.900 -0.079 0.000 1.155 190 Y CA -0.562 57.448 58.100 -0.151 0.000 1.249 190 Y CB 0.750 39.159 38.460 -0.085 0.000 1.146 190 Y HN 0.078 nan 8.280 nan 0.000 0.524 191 D N 1.198 121.631 120.400 0.055 0.000 2.274 191 D HA 0.065 4.704 4.640 -0.002 0.000 0.239 191 D C 0.967 177.304 176.300 0.061 0.000 1.104 191 D CA -0.004 54.041 54.000 0.075 0.000 0.840 191 D CB 1.107 41.972 40.800 0.109 0.000 1.100 191 D HN 0.315 nan 8.370 nan 0.000 0.477 192 I N 3.606 124.208 120.570 0.053 0.000 2.567 192 I HA -0.193 3.976 4.170 -0.002 0.000 0.257 192 I C 0.652 176.861 176.117 0.154 0.000 1.184 192 I CA 0.734 62.064 61.300 0.050 0.000 1.451 192 I CB 0.191 38.183 38.000 -0.014 0.000 1.089 192 I HN 0.268 nan 8.210 nan 0.000 0.441 193 N N 0.819 119.599 118.700 0.133 0.000 2.279 193 N HA 0.191 4.930 4.740 -0.002 0.000 0.226 193 N C 1.447 177.027 175.510 0.116 0.000 1.126 193 N CA 0.635 53.760 53.050 0.125 0.000 0.846 193 N CB 0.621 39.139 38.487 0.051 0.000 1.050 193 N HN 0.306 nan 8.380 nan 0.000 0.502 194 A N 0.146 123.042 122.820 0.127 0.000 1.986 194 A HA -0.196 4.123 4.320 -0.002 0.000 0.220 194 A C 1.381 178.958 177.584 -0.011 0.000 1.171 194 A CA 1.431 53.532 52.037 0.105 0.000 0.640 194 A CB -0.620 18.387 19.000 0.012 0.000 0.811 194 A HN 0.377 nan 8.150 nan 0.000 0.451 195 H N -1.351 117.782 119.070 0.105 0.000 2.539 195 H HA 0.431 4.985 4.556 -0.002 0.000 0.267 195 H C 1.616 176.964 175.328 0.033 0.000 0.982 195 H CA 0.533 56.624 56.048 0.070 0.000 1.146 195 H CB 0.171 29.969 29.762 0.060 0.000 1.382 195 H HN 0.497 nan 8.280 nan 0.000 0.577 196 A N 0.374 123.249 122.820 0.092 0.000 2.415 196 A HA 0.049 4.368 4.320 -0.002 0.000 0.248 196 A C 1.951 179.607 177.584 0.120 0.000 1.299 196 A CA 0.216 52.319 52.037 0.109 0.000 0.899 196 A CB -1.064 17.919 19.000 -0.027 0.000 0.997 196 A HN 0.714 nan 8.150 nan 0.000 0.506 197 C N -2.381 116.881 119.300 -0.064 0.000 2.456 197 C HA 0.429 4.887 4.460 -0.002 0.000 0.279 197 C C 0.769 175.656 174.990 -0.171 0.000 1.427 197 C CA 0.250 59.088 59.018 -0.300 0.000 1.778 197 C CB -1.607 25.661 27.740 -0.787 0.000 1.842 197 C HN 0.392 nan 8.230 nan 0.000 0.531 198 V N 0.686 120.577 119.914 -0.040 0.000 3.000 198 V HA 0.610 4.729 4.120 -0.002 0.000 0.300 198 V C -0.329 175.788 176.094 0.039 0.000 1.251 198 V CA 0.577 62.864 62.300 -0.022 0.000 0.972 198 V CB 2.488 34.301 31.823 -0.017 0.000 1.065 198 V HN 0.604 nan 8.190 nan 0.000 0.431 199 T N 1.154 115.721 114.554 0.022 0.000 2.949 199 T HA 0.766 5.115 4.350 -0.002 0.000 0.287 199 T C 0.792 175.504 174.700 0.020 0.000 1.034 199 T CA 0.000 62.130 62.100 0.050 0.000 1.018 199 T CB 1.565 70.476 68.868 0.071 0.000 1.135 199 T HN 2.477 nan 8.240 nan 0.000 0.532 200 G N 0.670 109.483 108.800 0.022 0.000 2.132 200 G HA2 -0.200 3.759 3.960 -0.002 0.000 0.234 200 G HA3 -0.200 3.759 3.960 -0.002 0.000 0.234 200 G C -0.100 174.789 174.900 -0.017 0.000 0.989 200 G CA 0.091 45.187 45.100 -0.006 0.000 0.676 200 G HN 0.900 nan 8.290 nan 0.000 0.522 201 K N 0.636 121.038 120.400 0.004 0.000 2.168 201 K HA 0.432 4.751 4.320 -0.002 0.000 0.258 201 K C -2.110 174.480 176.600 -0.017 0.000 1.010 201 K CA -1.648 54.636 56.287 -0.004 0.000 0.929 201 K CB 0.535 33.053 32.500 0.030 0.000 0.998 201 K HN 0.050 nan 8.250 nan 0.000 0.479 202 P HA -0.043 nan 4.420 nan 0.000 0.270 202 P C 0.701 177.995 177.300 -0.009 0.000 1.227 202 P CA -0.147 62.935 63.100 -0.030 0.000 0.788 202 P CB 0.372 32.049 31.700 -0.038 0.000 0.926 203 I N 0.526 121.094 120.570 -0.004 0.000 2.394 203 I HA -0.185 3.983 4.170 -0.002 0.000 0.251 203 I C 2.065 178.185 176.117 0.005 0.000 1.136 203 I CA 2.069 63.376 61.300 0.012 0.000 1.425 203 I CB -1.727 36.289 38.000 0.026 0.000 1.079 203 I HN 0.385 nan 8.210 nan 0.000 0.425 204 S N 0.839 116.538 115.700 -0.001 0.000 2.442 204 S HA -0.153 4.315 4.470 -0.002 0.000 0.236 204 S C 1.537 176.126 174.600 -0.019 0.000 1.007 204 S CA 0.733 58.930 58.200 -0.005 0.000 0.965 204 S CB -0.252 62.948 63.200 -0.001 0.000 0.773 204 S HN 0.471 nan 8.310 nan 0.000 0.504 205 Q N 0.547 120.338 119.800 -0.015 0.000 2.246 205 Q HA 0.360 4.698 4.340 -0.002 0.000 0.202 205 Q C 1.234 177.212 176.000 -0.037 0.000 0.883 205 Q CA 0.605 56.395 55.803 -0.021 0.000 0.952 205 Q CB 0.439 29.192 28.738 0.026 0.000 1.078 205 Q HN 0.787 nan 8.270 nan 0.000 0.493 206 G N -0.149 108.632 108.800 -0.032 0.000 2.192 206 G HA2 -0.175 3.784 3.960 -0.002 0.000 0.193 206 G HA3 -0.175 3.784 3.960 -0.002 0.000 0.193 206 G C 0.500 175.409 174.900 0.015 0.000 0.999 206 G CA -0.367 44.721 45.100 -0.021 0.000 0.659 206 G HN 0.556 nan 8.290 nan 0.000 0.503 207 G N -0.561 108.251 108.800 0.020 0.000 2.684 207 G HA2 0.532 4.490 3.960 -0.002 0.000 0.255 207 G HA3 0.532 4.490 3.960 -0.002 0.000 0.255 207 G C -0.040 174.888 174.900 0.047 0.000 1.219 207 G CA 0.107 45.226 45.100 0.032 0.000 0.901 207 G HN 0.942 nan 8.290 nan 0.000 0.548 208 I N -1.216 119.391 120.570 0.062 0.000 2.603 208 I HA 0.339 4.508 4.170 -0.002 0.000 0.300 208 I C 0.147 176.323 176.117 0.100 0.000 1.017 208 I CA -1.146 60.212 61.300 0.095 0.000 1.098 208 I CB 1.823 39.900 38.000 0.128 0.000 1.279 208 I HN 0.693 nan 8.210 nan 0.000 0.437 209 H N 6.016 125.109 119.070 0.039 0.000 3.125 209 H HA 0.208 4.763 4.556 -0.002 0.000 0.310 209 H C 0.995 176.359 175.328 0.061 0.000 0.980 209 H CA 1.400 57.469 56.048 0.034 0.000 1.422 209 H CB 0.407 30.173 29.762 0.007 0.000 1.432 209 H HN 0.828 nan 8.280 nan 0.000 0.577 210 G N 3.980 112.515 108.800 -0.443 0.000 2.153 210 G HA2 -0.386 3.572 3.960 -0.002 0.000 0.252 210 G HA3 -0.386 3.572 3.960 -0.002 0.000 0.252 210 G C 1.413 176.267 174.900 -0.077 0.000 0.994 210 G CA 0.766 45.718 45.100 -0.246 0.000 0.698 210 G HN 0.744 nan 8.290 nan 0.000 0.521 211 R N 0.700 121.163 120.500 -0.061 0.000 2.066 211 R HA 0.176 4.514 4.340 -0.002 0.000 0.232 211 R C 2.430 178.684 176.300 -0.075 0.000 1.131 211 R CA 2.021 58.102 56.100 -0.031 0.000 0.955 211 R CB -0.614 29.680 30.300 -0.009 0.000 0.851 211 R HN 0.747 nan 8.270 nan 0.000 0.432 212 I N 0.492 120.994 120.570 -0.114 0.000 2.567 212 I HA -0.189 3.980 4.170 -0.002 0.000 0.257 212 I C 1.092 177.064 176.117 -0.241 0.000 1.184 212 I CA 1.844 63.063 61.300 -0.135 0.000 1.451 212 I CB -0.057 37.870 38.000 -0.121 0.000 1.089 212 I HN 0.434 nan 8.210 nan 0.000 0.441 213 S N -0.363 115.137 115.700 -0.333 0.000 2.539 213 S HA 0.350 4.819 4.470 -0.002 0.000 0.221 213 S C 1.857 176.391 174.600 -0.109 0.000 0.987 213 S CA 0.091 57.988 58.200 -0.505 0.000 0.929 213 S CB 0.314 63.142 63.200 -0.620 0.000 0.832 213 S HN 0.379 nan 8.310 nan 0.000 0.492 214 A N 2.034 124.814 122.820 -0.067 0.000 1.972 214 A HA -0.045 4.274 4.320 -0.002 0.000 0.219 214 A C 2.358 179.941 177.584 -0.002 0.000 1.169 214 A CA 2.075 54.105 52.037 -0.013 0.000 0.635 214 A CB -1.506 17.487 19.000 -0.012 0.000 0.810 214 A HN 0.641 nan 8.150 nan 0.000 0.446 215 T N -1.497 113.058 114.554 0.001 0.000 2.896 215 T HA 0.102 4.451 4.350 -0.002 0.000 0.263 215 T C 1.916 176.644 174.700 0.046 0.000 1.050 215 T CA 1.739 63.844 62.100 0.007 0.000 1.140 215 T CB -0.651 68.219 68.868 0.002 0.000 0.877 215 T HN 0.416 nan 8.240 nan 0.000 0.457 216 G N 1.563 110.426 108.800 0.106 0.000 2.553 216 G HA2 -0.333 3.626 3.960 -0.002 0.000 0.218 216 G HA3 -0.333 3.626 3.960 -0.002 0.000 0.218 216 G C 1.751 176.766 174.900 0.192 0.000 1.195 216 G CA 1.172 46.394 45.100 0.204 0.000 0.779 216 G HN 0.597 nan 8.290 nan 0.000 0.577 217 R N 0.341 120.891 120.500 0.084 0.000 2.091 217 R HA -0.040 4.299 4.340 -0.002 0.000 0.238 217 R C 2.714 178.988 176.300 -0.043 0.000 1.136 217 R CA 1.783 57.699 56.100 -0.306 0.000 0.959 217 R CB -0.740 29.312 30.300 -0.413 0.000 0.856 217 R HN 0.334 nan 8.270 nan 0.000 0.437 218 G N -0.361 108.461 108.800 0.037 0.000 2.448 218 G HA2 -0.133 3.826 3.960 -0.002 0.000 0.218 218 G HA3 -0.133 3.826 3.960 -0.002 0.000 0.218 218 G C 1.351 176.246 174.900 -0.009 0.000 1.135 218 G CA 0.514 45.641 45.100 0.045 0.000 0.784 218 G HN 0.213 nan 8.290 nan 0.000 0.543 219 V N 0.558 120.477 119.914 0.009 0.000 2.261 219 V HA -0.133 3.986 4.120 -0.002 0.000 0.246 219 V C 2.283 178.392 176.094 0.025 0.000 1.047 219 V CA 1.888 64.192 62.300 0.007 0.000 1.015 219 V CB -0.659 31.182 31.823 0.029 0.000 0.642 219 V HN 0.408 nan 8.190 nan 0.000 0.446 220 F N 1.261 121.126 119.950 -0.141 0.000 2.043 220 F HA -0.326 4.199 4.527 -0.002 0.000 0.297 220 F C 2.329 178.016 175.800 -0.189 0.000 1.118 220 F CA 2.554 60.404 58.000 -0.250 0.000 1.202 220 F CB -0.807 37.919 39.000 -0.458 0.000 0.965 220 F HN 0.309 nan 8.300 nan 0.000 0.482 221 H N -0.896 118.021 119.070 -0.256 0.000 2.422 221 H HA -0.039 4.515 4.556 -0.002 0.000 0.298 221 H C 2.463 177.681 175.328 -0.183 0.000 1.098 221 H CA 1.109 56.965 56.048 -0.320 0.000 1.315 221 H CB -0.696 28.984 29.762 -0.137 0.000 1.382 221 H HN 0.471 nan 8.280 nan 0.000 0.523 222 G N 0.164 108.980 108.800 0.027 0.000 2.396 222 G HA2 -0.152 3.806 3.960 -0.002 0.000 0.214 222 G HA3 -0.152 3.806 3.960 -0.002 0.000 0.214 222 G C 1.635 176.688 174.900 0.256 0.000 1.166 222 G CA 0.635 45.853 45.100 0.197 0.000 0.793 222 G HN 0.277 nan 8.290 nan 0.000 0.533 223 I N 0.644 121.282 120.570 0.113 0.000 2.127 223 I HA -0.199 3.970 4.170 -0.002 0.000 0.241 223 I C 2.673 178.811 176.117 0.033 0.000 1.075 223 I CA 1.702 63.069 61.300 0.112 0.000 1.334 223 I CB -0.253 37.837 38.000 0.151 0.000 1.040 223 I HN 0.294 nan 8.210 nan 0.000 0.405 224 E N 1.149 121.314 120.200 -0.059 0.000 2.171 224 E HA -0.262 4.087 4.350 -0.002 0.000 0.197 224 E C 1.820 178.327 176.600 -0.156 0.000 0.997 224 E CA 1.234 57.543 56.400 -0.152 0.000 0.810 224 E CB -0.051 29.404 29.700 -0.408 0.000 0.738 224 E HN 0.478 nan 8.360 nan 0.000 0.467 225 N N -0.929 117.690 118.700 -0.136 0.000 2.381 225 N HA -0.099 4.640 4.740 -0.002 0.000 0.182 225 N C 1.137 176.383 175.510 -0.439 0.000 1.025 225 N CA 0.957 53.842 53.050 -0.275 0.000 0.888 225 N CB 0.043 38.332 38.487 -0.330 0.000 0.965 225 N HN 0.237 nan 8.380 nan 0.000 0.438 226 F N -0.027 119.843 119.950 -0.133 0.000 2.490 226 F HA 0.216 4.742 4.527 -0.002 0.000 0.280 226 F C 1.791 177.499 175.800 -0.154 0.000 1.030 226 F CA -0.447 57.451 58.000 -0.170 0.000 1.367 226 F CB -0.077 38.781 39.000 -0.236 0.000 1.131 226 F HN -0.180 nan 8.300 nan 0.000 0.632 227 I N 0.885 121.433 120.570 -0.037 0.000 3.294 227 I HA -0.195 3.973 4.170 -0.002 0.000 0.287 227 I C 0.361 176.349 176.117 -0.215 0.000 1.328 227 I CA 1.424 62.609 61.300 -0.192 0.000 1.375 227 I CB -0.773 36.915 38.000 -0.520 0.000 1.045 227 I HN 0.206 nan 8.210 nan 0.000 0.522 228 N N 0.920 119.541 118.700 -0.132 0.000 2.732 228 N HA 0.149 4.888 4.740 -0.002 0.000 0.230 228 N C -0.929 174.545 175.510 -0.061 0.000 1.487 228 N CA -0.097 52.882 53.050 -0.119 0.000 0.765 228 N CB 0.038 38.426 38.487 -0.164 0.000 1.384 228 N HN 0.086 nan 8.380 nan 0.000 0.530 229 E N 0.836 121.033 120.200 -0.005 0.000 2.651 229 E HA 0.302 4.651 4.350 -0.002 0.000 0.360 229 E C -0.297 176.350 176.600 0.078 0.000 0.932 229 E CA -0.276 56.147 56.400 0.038 0.000 0.761 229 E CB 0.386 30.134 29.700 0.080 0.000 1.462 229 E HN 0.296 nan 8.360 nan 0.000 0.392 230 A N 2.756 125.592 122.820 0.027 0.000 1.933 230 A HA -0.151 4.167 4.320 -0.002 0.000 0.218 230 A C 1.939 179.518 177.584 -0.008 0.000 1.175 230 A CA 2.032 54.075 52.037 0.010 0.000 0.628 230 A CB -0.621 18.374 19.000 -0.008 0.000 0.814 230 A HN 0.810 nan 8.150 nan 0.000 0.444 231 S N -1.670 113.998 115.700 -0.053 0.000 2.447 231 S HA -0.149 4.320 4.470 -0.002 0.000 0.233 231 S C 1.737 176.192 174.600 -0.241 0.000 1.006 231 S CA 1.342 59.442 58.200 -0.167 0.000 0.957 231 S CB -0.654 62.391 63.200 -0.259 0.000 0.773 231 S HN 0.580 nan 8.310 nan 0.000 0.507 232 Y N 0.999 121.312 120.300 0.022 0.000 2.301 232 Y HA 0.309 4.857 4.550 -0.002 0.000 0.295 232 Y C 2.556 178.462 175.900 0.009 0.000 1.119 232 Y CA 0.552 58.671 58.100 0.031 0.000 1.162 232 Y CB -0.337 38.179 38.460 0.093 0.000 1.046 232 Y HN 0.170 nan 8.280 nan 0.000 0.538 233 M N -0.661 119.026 119.600 0.144 0.000 2.549 233 M HA -0.116 4.363 4.480 -0.002 0.000 0.260 233 M C 1.886 178.207 176.300 0.035 0.000 1.076 233 M CA 0.850 56.192 55.300 0.069 0.000 1.090 233 M CB -1.234 31.388 32.600 0.037 0.000 1.418 233 M HN 0.117 nan 8.290 nan 0.000 0.486 234 S N 1.042 116.754 115.700 0.019 0.000 2.335 234 S HA 0.014 4.482 4.470 -0.002 0.000 0.217 234 S C 1.878 176.481 174.600 0.005 0.000 1.032 234 S CA 0.796 58.996 58.200 0.000 0.000 0.985 234 S CB -0.028 63.158 63.200 -0.024 0.000 0.896 234 S HN 0.360 nan 8.310 nan 0.000 0.445 235 I N 1.723 122.295 120.570 0.004 0.000 2.502 235 I HA -0.139 4.030 4.170 -0.002 0.000 0.258 235 I C 1.705 177.839 176.117 0.028 0.000 1.172 235 I CA 1.340 62.648 61.300 0.014 0.000 1.430 235 I CB -1.360 36.654 38.000 0.023 0.000 1.086 235 I HN 0.282 nan 8.210 nan 0.000 0.440 236 L N 0.148 121.392 121.223 0.034 0.000 2.513 236 L HA 0.239 4.578 4.340 -0.002 0.000 0.222 236 L C 1.276 178.160 176.870 0.023 0.000 1.096 236 L CA 0.434 55.291 54.840 0.029 0.000 0.857 236 L CB -0.274 41.803 42.059 0.031 0.000 1.026 236 L HN 0.411 nan 8.230 nan 0.000 0.469 237 G N 1.619 110.430 108.800 0.019 0.000 2.351 237 G HA2 -0.277 3.682 3.960 -0.002 0.000 0.297 237 G HA3 -0.277 3.682 3.960 -0.002 0.000 0.297 237 G C -0.253 174.657 174.900 0.017 0.000 1.054 237 G CA 0.338 45.448 45.100 0.016 0.000 1.123 237 G HN 0.253 nan 8.290 nan 0.000 0.512 238 M N -0.688 118.922 119.600 0.016 0.000 2.667 238 M HA 0.544 5.023 4.480 -0.002 0.000 0.286 238 M C 0.175 176.479 176.300 0.007 0.000 1.270 238 M CA -0.811 54.497 55.300 0.013 0.000 0.826 238 M CB 2.341 34.947 32.600 0.010 0.000 1.743 238 M HN 0.215 nan 8.290 nan 0.000 0.460 239 T N 1.668 116.225 114.554 0.005 0.000 2.767 239 T HA 0.486 4.835 4.350 -0.002 0.000 0.288 239 T C -2.565 172.125 174.700 -0.017 0.000 0.963 239 T CA -1.638 60.462 62.100 0.001 0.000 1.019 239 T CB 0.760 69.634 68.868 0.010 0.000 0.923 239 T HN 0.196 nan 8.240 nan 0.000 0.468 240 P HA 0.412 nan 4.420 nan 0.000 0.267 240 P C 0.354 177.617 177.300 -0.061 0.000 1.201 240 P CA 0.840 63.910 63.100 -0.049 0.000 0.775 240 P CB 0.167 31.851 31.700 -0.027 0.000 0.854 241 G N 0.429 109.147 108.800 -0.136 0.000 2.663 241 G HA2 -0.184 3.775 3.960 -0.002 0.000 0.686 241 G HA3 -0.184 3.775 3.960 -0.002 0.000 0.686 241 G C -0.263 174.531 174.900 -0.177 0.000 1.288 241 G CA -0.801 44.235 45.100 -0.107 0.000 0.836 241 G HN 0.295 nan 8.290 nan 0.000 0.584 242 F N 1.753 121.767 119.950 0.107 0.000 2.727 242 F HA 0.303 4.829 4.527 -0.002 0.000 0.302 242 F C 2.516 178.390 175.800 0.123 0.000 1.097 242 F CA 0.986 59.066 58.000 0.133 0.000 1.330 242 F CB 0.443 39.566 39.000 0.204 0.000 1.084 242 F HN 0.716 nan 8.300 nan 0.000 0.578 243 G N 0.688 109.628 108.800 0.233 0.000 2.476 243 G HA2 -0.289 3.670 3.960 -0.002 0.000 0.218 243 G HA3 -0.289 3.670 3.960 -0.002 0.000 0.218 243 G C 1.427 176.404 174.900 0.128 0.000 1.164 243 G CA 1.580 46.777 45.100 0.163 0.000 0.768 243 G HN 0.443 nan 8.290 nan 0.000 0.560 244 D N -0.517 119.951 120.400 0.112 0.000 2.423 244 D HA 0.119 4.758 4.640 -0.002 0.000 0.208 244 D C 0.709 177.072 176.300 0.105 0.000 1.068 244 D CA -0.057 53.995 54.000 0.087 0.000 0.860 244 D CB 0.120 40.957 40.800 0.061 0.000 0.992 244 D HN 0.008 nan 8.370 nan 0.000 0.504 245 K N 0.458 120.946 120.400 0.146 0.000 2.230 245 K HA 0.386 4.704 4.320 -0.002 0.000 0.253 245 K C 0.088 176.811 176.600 0.205 0.000 1.008 245 K CA 0.112 56.501 56.287 0.170 0.000 0.910 245 K CB 0.881 33.498 32.500 0.194 0.000 0.994 245 K HN -0.024 nan 8.250 nan 0.000 0.495 246 T N 0.914 115.588 114.554 0.200 0.000 2.903 246 T HA 0.752 5.100 4.350 -0.002 0.000 0.299 246 T C -1.778 173.072 174.700 0.250 0.000 1.093 246 T CA -0.754 61.439 62.100 0.156 0.000 1.002 246 T CB 0.290 69.201 68.868 0.072 0.000 1.127 246 T HN 0.393 nan 8.240 nan 0.000 0.488 247 F N 1.935 121.937 119.950 0.086 0.000 2.713 247 F HA 0.852 5.378 4.527 -0.002 0.000 0.311 247 F C -1.836 174.002 175.800 0.063 0.000 1.141 247 F CA -1.144 56.906 58.000 0.084 0.000 0.939 247 F CB 0.897 39.965 39.000 0.113 0.000 1.325 247 F HN 0.513 nan 8.300 nan 0.000 0.453 248 V N 2.326 122.438 119.914 0.330 0.000 3.007 248 V HA 0.900 5.018 4.120 -0.002 0.000 0.311 248 V C -1.977 174.300 176.094 0.306 0.000 1.120 248 V CA -0.548 61.874 62.300 0.203 0.000 0.980 248 V CB 2.040 33.910 31.823 0.078 0.000 1.033 248 V HN 1.413 nan 8.190 nan 0.000 0.429 249 V N 5.891 125.942 119.914 0.229 0.000 2.577 249 V HA 0.577 4.695 4.120 -0.002 0.000 0.303 249 V C -0.613 175.564 176.094 0.138 0.000 1.042 249 V CA -0.340 62.084 62.300 0.207 0.000 0.872 249 V CB 1.691 33.676 31.823 0.270 0.000 0.998 249 V HN 1.119 nan 8.190 nan 0.000 0.423 250 Q N 5.190 125.061 119.800 0.119 0.000 2.349 250 Q HA 0.624 4.963 4.340 -0.002 0.000 0.254 250 Q C -0.026 176.045 176.000 0.118 0.000 0.980 250 Q CA 0.441 56.306 55.803 0.104 0.000 0.924 250 Q CB 0.932 29.723 28.738 0.088 0.000 1.209 250 Q HN 1.840 nan 8.270 nan 0.000 0.445 251 G N 3.809 112.691 108.800 0.137 0.000 3.448 251 G HA2 -0.196 3.763 3.960 -0.002 0.000 0.685 251 G HA3 -0.196 3.763 3.960 -0.002 0.000 0.685 251 G C -1.296 173.739 174.900 0.225 0.000 1.151 251 G CA -0.723 44.467 45.100 0.150 0.000 1.023 251 G HN 0.571 nan 8.290 nan 0.000 0.499 252 F N 4.186 124.148 119.950 0.021 0.000 2.550 252 F HA 0.597 5.123 4.527 -0.002 0.000 0.312 252 F C 0.971 176.766 175.800 -0.009 0.000 1.256 252 F CA -0.155 57.843 58.000 -0.003 0.000 1.182 252 F CB 0.153 39.144 39.000 -0.016 0.000 1.383 252 F HN 0.696 nan 8.300 nan 0.000 0.541 253 G N 1.256 110.012 108.800 -0.074 0.000 3.019 253 G HA2 0.054 4.012 3.960 -0.002 0.000 0.152 253 G HA3 0.054 4.012 3.960 -0.002 0.000 0.152 253 G C 0.654 175.459 174.900 -0.158 0.000 1.320 253 G CA -0.438 44.601 45.100 -0.102 0.000 1.013 253 G HN 0.341 nan 8.290 nan 0.000 0.593 254 N N -1.019 117.648 118.700 -0.055 0.000 2.354 254 N HA -0.044 4.694 4.740 -0.002 0.000 0.179 254 N C 2.017 177.576 175.510 0.082 0.000 1.021 254 N CA 0.846 53.907 53.050 0.018 0.000 0.887 254 N CB 0.340 38.843 38.487 0.027 0.000 0.974 254 N HN 0.184 nan 8.380 nan 0.000 0.437 255 V N -0.494 119.443 119.914 0.039 0.000 2.949 255 V HA 0.263 4.382 4.120 -0.002 0.000 0.245 255 V C 1.832 177.954 176.094 0.047 0.000 1.086 255 V CA 1.287 63.623 62.300 0.061 0.000 1.097 255 V CB -0.470 31.384 31.823 0.051 0.000 0.762 255 V HN 0.209 nan 8.190 nan 0.000 0.470 256 G N 0.904 109.718 108.800 0.022 0.000 2.484 256 G HA2 -0.265 3.694 3.960 -0.002 0.000 0.215 256 G HA3 -0.265 3.694 3.960 -0.002 0.000 0.215 256 G C 1.468 176.357 174.900 -0.017 0.000 1.219 256 G CA 1.364 46.499 45.100 0.058 0.000 0.791 256 G HN 0.529 nan 8.290 nan 0.000 0.550 257 L N 0.435 121.464 121.223 -0.323 0.000 2.021 257 L HA -0.157 4.182 4.340 -0.002 0.000 0.215 257 L C 2.595 179.215 176.870 -0.417 0.000 1.074 257 L CA 2.502 56.983 54.840 -0.598 0.000 0.760 257 L CB -1.089 40.353 42.059 -1.027 0.000 0.889 257 L HN 0.432 nan 8.230 nan 0.000 0.433 258 H N -1.685 117.287 119.070 -0.163 0.000 2.436 258 H HA 0.066 4.621 4.556 -0.002 0.000 0.294 258 H C 2.308 177.579 175.328 -0.095 0.000 1.048 258 H CA 0.999 56.932 56.048 -0.191 0.000 1.353 258 H CB -0.032 29.668 29.762 -0.104 0.000 1.414 258 H HN 0.322 nan 8.280 nan 0.000 0.536 259 S N 0.310 116.068 115.700 0.097 0.000 2.383 259 S HA -0.214 4.255 4.470 -0.002 0.000 0.229 259 S C 2.077 176.676 174.600 -0.001 0.000 1.030 259 S CA 1.333 59.580 58.200 0.079 0.000 1.002 259 S CB -0.160 63.063 63.200 0.039 0.000 0.829 259 S HN 0.418 nan 8.310 nan 0.000 0.467 260 M N 0.850 120.481 119.600 0.052 0.000 2.200 260 M HA -0.043 4.436 4.480 -0.002 0.000 0.265 260 M C 2.117 178.490 176.300 0.122 0.000 1.066 260 M CA 1.135 56.560 55.300 0.208 0.000 1.127 260 M CB -0.080 32.717 32.600 0.327 0.000 1.379 260 M HN 0.169 nan 8.290 nan 0.000 0.420 261 R N -0.691 119.756 120.500 -0.089 0.000 2.080 261 R HA -0.186 4.152 4.340 -0.002 0.000 0.236 261 R C 1.948 178.131 176.300 -0.195 0.000 1.137 261 R CA 2.214 58.180 56.100 -0.223 0.000 0.943 261 R CB -0.675 29.344 30.300 -0.468 0.000 0.846 261 R HN 0.482 nan 8.270 nan 0.000 0.431 262 Y N 0.584 120.831 120.300 -0.088 0.000 2.263 262 Y HA -0.100 4.449 4.550 -0.002 0.000 0.292 262 Y C 2.329 178.011 175.900 -0.364 0.000 1.130 262 Y CA 0.535 58.449 58.100 -0.311 0.000 1.179 262 Y CB -0.134 38.001 38.460 -0.542 0.000 0.998 262 Y HN -0.020 nan 8.280 nan 0.000 0.532 263 L N -0.829 120.343 121.223 -0.084 0.000 2.027 263 L HA -0.265 4.074 4.340 -0.002 0.000 0.206 263 L C 2.634 179.569 176.870 0.108 0.000 1.074 263 L CA 1.510 56.278 54.840 -0.121 0.000 0.745 263 L CB -0.789 41.049 42.059 -0.370 0.000 0.898 263 L HN 0.412 nan 8.230 nan 0.000 0.433 264 H N 1.056 120.227 119.070 0.168 0.000 2.319 264 H HA -0.262 4.293 4.556 -0.002 0.000 0.297 264 H C 2.399 177.777 175.328 0.083 0.000 1.097 264 H CA 2.284 58.435 56.048 0.172 0.000 1.285 264 H CB 0.015 29.854 29.762 0.129 0.000 1.368 264 H HN 0.207 nan 8.280 nan 0.000 0.495 265 R N -0.453 120.138 120.500 0.152 0.000 2.117 265 R HA -0.168 4.170 4.340 -0.002 0.000 0.243 265 R C 1.143 177.397 176.300 -0.076 0.000 1.143 265 R CA 1.825 57.954 56.100 0.049 0.000 0.968 265 R CB -0.307 30.046 30.300 0.089 0.000 0.863 265 R HN 0.200 nan 8.270 nan 0.000 0.444 266 F N -0.467 119.384 119.950 -0.167 0.000 2.668 266 F HA 0.334 4.860 4.527 -0.002 0.000 0.297 266 F C 1.257 177.052 175.800 -0.009 0.000 1.124 266 F CA 0.502 58.447 58.000 -0.091 0.000 1.353 266 F CB 1.167 40.112 39.000 -0.091 0.000 0.992 266 F HN 0.319 nan 8.300 nan 0.000 0.524 267 G N 0.057 108.890 108.800 0.055 0.000 2.157 267 G HA2 -0.103 3.855 3.960 -0.002 0.000 0.239 267 G HA3 -0.103 3.855 3.960 -0.002 0.000 0.239 267 G C 0.400 175.379 174.900 0.131 0.000 0.982 267 G CA -0.154 44.976 45.100 0.050 0.000 0.650 267 G HN 0.634 nan 8.290 nan 0.000 0.527 268 A N -0.265 122.678 122.820 0.206 0.000 2.304 268 A HA 0.740 5.059 4.320 -0.002 0.000 0.271 268 A C 0.414 178.151 177.584 0.256 0.000 1.091 268 A CA 0.540 52.787 52.037 0.349 0.000 0.812 268 A CB 0.725 20.049 19.000 0.539 0.000 1.056 268 A HN 0.632 nan 8.150 nan 0.000 0.489 269 K N 0.465 120.976 120.400 0.185 0.000 2.323 269 K HA 0.444 4.763 4.320 -0.002 0.000 0.259 269 K C -1.263 175.075 176.600 -0.436 0.000 0.947 269 K CA -0.506 55.756 56.287 -0.043 0.000 0.819 269 K CB 1.331 33.807 32.500 -0.041 0.000 1.109 269 K HN 0.759 nan 8.250 nan 0.000 0.429 270 C N 7.624 126.552 119.300 -0.620 0.000 2.265 270 C HA 0.420 4.879 4.460 -0.002 0.000 0.332 270 C C 1.400 176.098 174.990 -0.487 0.000 1.248 270 C CA -0.674 57.717 59.018 -1.045 0.000 1.727 270 C CB -1.294 25.946 27.740 -0.835 0.000 2.348 270 C HN 0.971 nan 8.230 nan 0.000 0.519 271 I N 3.838 124.163 120.570 -0.409 0.000 4.139 271 I HA 0.309 4.478 4.170 -0.002 0.000 0.320 271 I C 0.445 176.437 176.117 -0.207 0.000 1.290 271 I CA 0.294 61.419 61.300 -0.291 0.000 1.253 271 I CB 0.022 37.901 38.000 -0.203 0.000 1.122 271 I HN 0.666 nan 8.210 nan 0.000 0.421 272 T N -0.224 114.243 114.554 -0.145 0.000 2.956 272 T HA 0.681 5.030 4.350 -0.002 0.000 0.312 272 T C -0.950 173.697 174.700 -0.089 0.000 1.151 272 T CA -0.549 61.503 62.100 -0.080 0.000 1.024 272 T CB 2.375 71.204 68.868 -0.066 0.000 1.140 272 T HN -0.072 nan 8.240 nan 0.000 0.473 273 V N 2.271 122.130 119.914 -0.091 0.000 2.462 273 V HA 0.742 4.861 4.120 -0.002 0.000 0.288 273 V C 0.660 176.723 176.094 -0.053 0.000 1.020 273 V CA -0.515 61.728 62.300 -0.095 0.000 0.857 273 V CB 1.507 33.177 31.823 -0.255 0.000 1.013 273 V HN 1.313 nan 8.190 nan 0.000 0.431 274 G N 3.149 111.955 108.800 0.010 0.000 2.348 274 G HA2 0.712 4.670 3.960 -0.002 0.000 0.312 274 G HA3 0.712 4.670 3.960 -0.002 0.000 0.312 274 G C -0.713 174.229 174.900 0.070 0.000 1.126 274 G CA -0.114 45.014 45.100 0.045 0.000 0.865 274 G HN 0.488 nan 8.290 nan 0.000 0.474 275 E N 0.014 120.258 120.200 0.074 0.000 2.428 275 E HA 0.300 4.649 4.350 -0.002 0.000 0.259 275 E C 1.540 178.190 176.600 0.084 0.000 0.930 275 E CA -0.325 56.130 56.400 0.091 0.000 0.823 275 E CB 1.611 31.369 29.700 0.096 0.000 1.403 275 E HN 0.432 nan 8.360 nan 0.000 0.415 276 S N -0.076 115.674 115.700 0.084 0.000 2.402 276 S HA -0.172 4.296 4.470 -0.002 0.000 0.229 276 S C 0.963 175.603 174.600 0.066 0.000 1.021 276 S CA 1.825 60.069 58.200 0.073 0.000 0.974 276 S CB -0.264 62.978 63.200 0.072 0.000 0.800 276 S HN 0.495 nan 8.310 nan 0.000 0.484 277 D N 0.653 121.095 120.400 0.070 0.000 2.346 277 D HA 0.436 5.075 4.640 -0.002 0.000 0.206 277 D C 1.024 177.364 176.300 0.067 0.000 1.001 277 D CA 0.680 54.718 54.000 0.064 0.000 0.871 277 D CB -0.183 40.656 40.800 0.065 0.000 0.943 277 D HN 0.655 nan 8.370 nan 0.000 0.518 278 G N -1.513 107.332 108.800 0.076 0.000 2.324 278 G HA2 0.389 4.348 3.960 -0.002 0.000 0.293 278 G HA3 0.389 4.348 3.960 -0.002 0.000 0.293 278 G C -1.298 173.659 174.900 0.096 0.000 1.297 278 G CA -0.523 44.628 45.100 0.085 0.000 0.853 278 G HN 0.076 nan 8.290 nan 0.000 0.535 279 S N -0.979 114.799 115.700 0.129 0.000 2.739 279 S HA 0.871 5.340 4.470 -0.002 0.000 0.306 279 S C -0.055 174.636 174.600 0.152 0.000 1.115 279 S CA -0.286 57.995 58.200 0.135 0.000 0.985 279 S CB 1.362 64.683 63.200 0.202 0.000 1.133 279 S HN 1.263 nan 8.310 nan 0.000 0.541 280 I N -1.613 119.025 120.570 0.114 0.000 2.894 280 I HA 0.820 4.989 4.170 -0.002 0.000 0.302 280 I C -1.967 174.250 176.117 0.167 0.000 1.188 280 I CA -0.862 60.532 61.300 0.157 0.000 1.014 280 I CB 1.945 40.004 38.000 0.098 0.000 1.242 280 I HN 0.742 nan 8.210 nan 0.000 0.430 281 W N 4.457 125.760 121.300 0.005 0.000 3.033 281 W HA 0.681 5.340 4.660 -0.002 0.000 0.336 281 W C -1.709 174.803 176.519 -0.012 0.000 1.173 281 W CA -0.700 56.612 57.345 -0.056 0.000 1.185 281 W CB 1.859 31.339 29.460 0.033 0.000 1.425 281 W HN 0.848 nan 8.180 nan 0.000 0.536 282 N N 4.132 122.259 118.700 -0.955 0.000 4.389 282 N HA 0.132 4.870 4.740 -0.002 0.000 0.182 282 N C -2.571 172.389 175.510 -0.917 0.000 1.101 282 N CA -0.709 51.808 53.050 -0.888 0.000 1.036 282 N CB 1.845 40.103 38.487 -0.381 0.000 1.596 282 N HN 0.015 nan 8.380 nan 0.000 0.880 283 P HA 0.070 nan 4.420 nan 0.000 0.237 283 P C 0.024 177.141 177.300 -0.304 0.000 1.178 283 P CA 0.572 63.339 63.100 -0.554 0.000 0.766 283 P CB 0.298 31.759 31.700 -0.400 0.000 0.876 284 D N -0.585 119.639 120.400 -0.295 0.000 2.289 284 D HA 0.190 4.829 4.640 -0.002 0.000 0.207 284 D C 1.218 177.436 176.300 -0.136 0.000 0.966 284 D CA 1.075 54.971 54.000 -0.174 0.000 0.868 284 D CB 0.090 40.800 40.800 -0.151 0.000 0.943 284 D HN 0.118 nan 8.370 nan 0.000 0.514 285 G N 0.045 108.742 108.800 -0.171 0.000 2.453 285 G HA2 0.041 4.000 3.960 -0.002 0.000 0.665 285 G HA3 0.041 4.000 3.960 -0.002 0.000 0.665 285 G C -1.148 173.694 174.900 -0.097 0.000 1.411 285 G CA -0.921 44.107 45.100 -0.120 0.000 0.889 285 G HN 0.038 nan 8.290 nan 0.000 0.651 286 I N 0.641 121.154 120.570 -0.095 0.000 2.493 286 I HA 0.381 4.550 4.170 -0.002 0.000 0.298 286 I C -0.481 175.597 176.117 -0.065 0.000 0.998 286 I CA -0.784 60.484 61.300 -0.053 0.000 1.137 286 I CB 2.156 40.089 38.000 -0.113 0.000 1.310 286 I HN 0.574 nan 8.210 nan 0.000 0.445 287 D N 6.939 127.309 120.400 -0.050 0.000 2.313 287 D HA 0.256 4.894 4.640 -0.002 0.000 0.239 287 D C -1.790 174.384 176.300 -0.210 0.000 1.142 287 D CA -1.719 52.175 54.000 -0.176 0.000 0.847 287 D CB 1.659 42.417 40.800 -0.069 0.000 1.082 287 D HN 0.168 nan 8.370 nan 0.000 0.480 288 P HA -0.177 nan 4.420 nan 0.000 0.216 288 P C 1.064 178.310 177.300 -0.091 0.000 1.150 288 P CA 0.973 63.992 63.100 -0.134 0.000 0.837 288 P CB 0.262 31.868 31.700 -0.157 0.000 0.786 289 K N 0.747 121.070 120.400 -0.129 0.000 1.985 289 K HA -0.158 4.161 4.320 -0.002 0.000 0.210 289 K C 1.986 178.575 176.600 -0.018 0.000 1.047 289 K CA 1.761 58.007 56.287 -0.067 0.000 0.932 289 K CB -1.034 31.430 32.500 -0.061 0.000 0.716 289 K HN 0.079 nan 8.250 nan 0.000 0.439 290 E N 0.242 120.444 120.200 0.004 0.000 2.097 290 E HA -0.223 4.126 4.350 -0.002 0.000 0.196 290 E C 2.054 178.675 176.600 0.035 0.000 1.000 290 E CA 1.347 57.809 56.400 0.102 0.000 0.804 290 E CB -0.237 29.601 29.700 0.231 0.000 0.740 290 E HN 0.251 nan 8.360 nan 0.000 0.454 291 L N 0.892 121.975 121.223 -0.234 0.000 2.141 291 L HA -0.181 4.157 4.340 -0.002 0.000 0.209 291 L C 2.536 179.386 176.870 -0.033 0.000 1.094 291 L CA 1.256 55.785 54.840 -0.518 0.000 0.763 291 L CB -0.144 41.495 42.059 -0.700 0.000 0.908 291 L HN 0.211 nan 8.230 nan 0.000 0.437 292 E N -0.307 119.947 120.200 0.090 0.000 2.107 292 E HA -0.232 4.117 4.350 -0.002 0.000 0.191 292 E C 1.451 178.094 176.600 0.072 0.000 0.982 292 E CA 1.210 57.686 56.400 0.127 0.000 0.809 292 E CB 0.195 29.896 29.700 0.001 0.000 0.756 292 E HN 0.483 nan 8.360 nan 0.000 0.459 293 D N -0.175 120.265 120.400 0.067 0.000 2.183 293 D HA -0.117 4.521 4.640 -0.002 0.000 0.203 293 D C 1.586 177.927 176.300 0.069 0.000 0.969 293 D CA 0.542 54.574 54.000 0.053 0.000 0.842 293 D CB -0.249 40.588 40.800 0.062 0.000 0.957 293 D HN 0.209 nan 8.370 nan 0.000 0.484 294 F N 1.950 121.906 119.950 0.009 0.000 2.084 294 F HA -0.182 4.344 4.527 -0.002 0.000 0.296 294 F C 2.308 178.124 175.800 0.026 0.000 1.111 294 F CA 1.290 59.322 58.000 0.052 0.000 1.224 294 F CB 0.099 39.231 39.000 0.219 0.000 0.991 294 F HN -0.245 nan 8.300 nan 0.000 0.471 295 K N 0.996 121.485 120.400 0.148 0.000 2.074 295 K HA -0.182 4.137 4.320 -0.002 0.000 0.209 295 K C 1.870 178.449 176.600 -0.036 0.000 1.048 295 K CA 2.067 58.403 56.287 0.083 0.000 0.926 295 K CB -0.888 31.758 32.500 0.243 0.000 0.713 295 K HN 0.474 nan 8.250 nan 0.000 0.444 296 L N 0.279 121.476 121.223 -0.042 0.000 2.083 296 L HA -0.173 4.165 4.340 -0.002 0.000 0.209 296 L C 2.703 179.476 176.870 -0.161 0.000 1.083 296 L CA 1.443 56.237 54.840 -0.077 0.000 0.752 296 L CB -0.482 41.543 42.059 -0.057 0.000 0.899 296 L HN 0.350 nan 8.230 nan 0.000 0.433 297 Q N 0.003 119.624 119.800 -0.299 0.000 2.079 297 Q HA -0.187 4.152 4.340 -0.002 0.000 0.200 297 Q C 1.464 177.126 176.000 -0.563 0.000 0.974 297 Q CA 1.896 57.392 55.803 -0.512 0.000 0.840 297 Q CB -0.017 28.228 28.738 -0.823 0.000 0.898 297 Q HN 0.609 nan 8.270 nan 0.000 0.430 298 H N -2.470 116.402 119.070 -0.329 0.000 2.893 298 H HA 0.400 4.954 4.556 -0.002 0.000 0.270 298 H C 0.702 175.926 175.328 -0.172 0.000 1.095 298 H CA 0.062 55.921 56.048 -0.315 0.000 1.186 298 H CB 1.041 30.442 29.762 -0.601 0.000 1.562 298 H HN 0.370 nan 8.280 nan 0.000 0.536 299 G N 1.528 110.303 108.800 -0.041 0.000 2.187 299 G HA2 -0.316 3.642 3.960 -0.002 0.000 0.261 299 G HA3 -0.316 3.642 3.960 -0.002 0.000 0.261 299 G C 0.335 175.262 174.900 0.045 0.000 1.000 299 G CA 1.113 46.218 45.100 0.009 0.000 0.718 299 G HN 0.603 nan 8.290 nan 0.000 0.519 300 T N -1.944 112.644 114.554 0.056 0.000 2.893 300 T HA 0.483 4.832 4.350 -0.002 0.000 0.337 300 T C 1.096 175.923 174.700 0.211 0.000 1.587 300 T CA 0.023 62.192 62.100 0.116 0.000 1.066 300 T CB 0.802 69.734 68.868 0.107 0.000 1.414 300 T HN 1.050 nan 8.240 nan 0.000 0.488 301 I N 1.455 122.155 120.570 0.217 0.000 3.728 301 I HA 0.455 4.624 4.170 -0.002 0.000 0.307 301 I C 0.112 176.411 176.117 0.303 0.000 1.276 301 I CA -0.115 61.336 61.300 0.252 0.000 1.285 301 I CB -0.075 37.913 38.000 -0.020 0.000 1.038 301 I HN 0.343 nan 8.210 nan 0.000 0.445 302 L N 3.506 124.894 121.223 0.274 0.000 2.410 302 L HA 0.413 4.752 4.340 -0.002 0.000 0.273 302 L C 1.148 178.198 176.870 0.301 0.000 1.144 302 L CA 0.614 55.586 54.840 0.219 0.000 0.863 302 L CB 0.594 42.739 42.059 0.144 0.000 1.140 302 L HN 0.533 nan 8.230 nan 0.000 0.463 303 G N 2.914 111.826 108.800 0.187 0.000 2.134 303 G HA2 -0.285 3.673 3.960 -0.002 0.000 0.209 303 G HA3 -0.285 3.673 3.960 -0.002 0.000 0.209 303 G C -0.159 174.671 174.900 -0.117 0.000 0.993 303 G CA -0.708 44.472 45.100 0.133 0.000 0.669 303 G HN 0.464 nan 8.290 nan 0.000 0.519 304 F N 2.305 121.973 119.950 -0.470 0.000 2.494 304 F HA 0.515 5.040 4.527 -0.002 0.000 0.369 304 F C -0.326 175.188 175.800 -0.477 0.000 1.098 304 F CA -2.174 55.287 58.000 -0.898 0.000 1.154 304 F CB 1.065 39.702 39.000 -0.606 0.000 1.103 304 F HN -0.067 nan 8.300 nan 0.000 0.549 305 P HA -0.241 nan 4.420 nan 0.000 0.218 305 P C 0.504 177.391 177.300 -0.689 0.000 1.150 305 P CA 1.775 64.501 63.100 -0.624 0.000 0.841 305 P CB 0.119 31.521 31.700 -0.497 0.000 0.784 306 K N -1.501 118.179 120.400 -1.200 0.000 2.500 306 K HA 0.519 4.838 4.320 -0.002 0.000 0.206 306 K C 0.483 176.855 176.600 -0.380 0.000 1.034 306 K CA -0.058 55.801 56.287 -0.713 0.000 1.179 306 K CB 0.603 32.709 32.500 -0.656 0.000 0.884 306 K HN 0.069 nan 8.250 nan 0.000 0.493 307 A N 0.711 123.365 122.820 -0.277 0.000 2.599 307 A HA 0.637 4.956 4.320 -0.002 0.000 0.290 307 A C -1.528 176.052 177.584 -0.008 0.000 1.101 307 A CA -0.921 51.076 52.037 -0.068 0.000 0.674 307 A CB 1.073 20.114 19.000 0.068 0.000 1.277 307 A HN 0.058 nan 8.150 nan 0.000 0.419 308 K N 0.974 121.429 120.400 0.092 0.000 2.159 308 K HA 0.525 4.844 4.320 -0.002 0.000 0.266 308 K C -0.219 176.498 176.600 0.196 0.000 0.975 308 K CA -0.572 55.798 56.287 0.139 0.000 0.865 308 K CB 0.957 33.578 32.500 0.203 0.000 1.087 308 K HN 0.471 nan 8.250 nan 0.000 0.446 309 I N 4.191 124.842 120.570 0.134 0.000 3.262 309 I HA -0.151 4.017 4.170 -0.002 0.000 0.319 309 I C 0.252 176.467 176.117 0.164 0.000 1.159 309 I CA 0.352 61.734 61.300 0.137 0.000 2.207 309 I CB -1.882 36.167 38.000 0.081 0.000 1.674 309 I HN 0.583 nan 8.210 nan 0.000 1.058 310 Y N 4.743 125.102 120.300 0.097 0.000 2.757 310 Y HA 0.024 4.573 4.550 -0.002 0.000 0.344 310 Y C 0.694 176.594 175.900 0.001 0.000 1.263 310 Y CA 0.528 58.659 58.100 0.051 0.000 1.493 310 Y CB 0.543 39.056 38.460 0.087 0.000 1.342 310 Y HN 0.507 nan 8.280 nan 0.000 0.627 311 E N 2.774 122.624 120.200 -0.583 0.000 2.224 311 E HA 0.596 4.944 4.350 -0.002 0.000 0.265 311 E C -0.578 175.722 176.600 -0.500 0.000 0.878 311 E CA 0.096 56.274 56.400 -0.370 0.000 0.759 311 E CB 1.411 30.954 29.700 -0.263 0.000 1.164 311 E HN 0.991 nan 8.360 nan 0.000 0.414 312 G N 2.128 110.823 108.800 -0.176 0.000 2.629 312 G HA2 -0.101 3.857 3.960 -0.002 0.000 0.686 312 G HA3 -0.101 3.857 3.960 -0.002 0.000 0.686 312 G C -0.420 174.548 174.900 0.115 0.000 1.232 312 G CA -0.500 44.551 45.100 -0.081 0.000 0.803 312 G HN 0.612 nan 8.290 nan 0.000 0.638 313 S N -0.646 115.115 115.700 0.101 0.000 2.885 313 S HA -0.024 4.445 4.470 -0.002 0.000 0.334 313 S C 1.887 176.602 174.600 0.192 0.000 1.224 313 S CA 0.596 58.871 58.200 0.125 0.000 1.080 313 S CB -0.049 63.203 63.200 0.086 0.000 0.801 313 S HN 1.653 nan 8.310 nan 0.000 0.510 314 I N 6.073 126.735 120.570 0.153 0.000 2.567 314 I HA -0.107 4.062 4.170 -0.002 0.000 0.257 314 I C 1.540 177.690 176.117 0.055 0.000 1.184 314 I CA 1.510 62.855 61.300 0.076 0.000 1.451 314 I CB -0.018 38.016 38.000 0.057 0.000 1.089 314 I HN 0.778 nan 8.210 nan 0.000 0.441 315 L N -0.177 121.095 121.223 0.082 0.000 2.313 315 L HA -0.049 4.290 4.340 -0.002 0.000 0.214 315 L C 1.947 178.869 176.870 0.086 0.000 1.119 315 L CA 0.884 55.774 54.840 0.083 0.000 0.809 315 L CB -0.484 41.631 42.059 0.094 0.000 0.933 315 L HN 0.269 nan 8.230 nan 0.000 0.449 316 E N -0.705 119.549 120.200 0.091 0.000 2.472 316 E HA 0.062 4.410 4.350 -0.002 0.000 0.196 316 E C 0.547 177.194 176.600 0.078 0.000 1.033 316 E CA -0.246 56.207 56.400 0.089 0.000 0.886 316 E CB 0.531 30.282 29.700 0.085 0.000 0.944 316 E HN 0.096 nan 8.360 nan 0.000 0.492 317 V N 2.826 122.771 119.914 0.052 0.000 2.975 317 V HA -0.180 3.939 4.120 -0.002 0.000 0.300 317 V C 0.281 176.401 176.094 0.044 0.000 1.186 317 V CA 0.786 63.080 62.300 -0.010 0.000 1.311 317 V CB 0.241 31.984 31.823 -0.133 0.000 0.917 317 V HN 0.216 nan 8.190 nan 0.000 0.512 318 D N 3.921 124.362 120.400 0.068 0.000 2.325 318 D HA 0.512 5.151 4.640 -0.002 0.000 0.251 318 D C -0.258 176.109 176.300 0.113 0.000 1.196 318 D CA -0.026 54.031 54.000 0.094 0.000 0.866 318 D CB 0.419 41.282 40.800 0.105 0.000 1.101 318 D HN 0.933 nan 8.370 nan 0.000 0.476 319 C N 2.029 121.384 119.300 0.092 0.000 3.259 319 C HA 0.418 4.877 4.460 -0.002 0.000 0.344 319 C C 0.503 175.546 174.990 0.088 0.000 1.401 319 C CA -0.723 58.352 59.018 0.096 0.000 1.219 319 C CB 1.025 28.826 27.740 0.102 0.000 1.521 319 C HN 0.570 nan 8.230 nan 0.000 0.455 320 D N 0.390 120.853 120.400 0.104 0.000 2.216 320 D HA 0.189 4.828 4.640 -0.002 0.000 0.208 320 D C 0.276 176.627 176.300 0.085 0.000 0.960 320 D CA 1.460 55.513 54.000 0.088 0.000 0.861 320 D CB 0.398 41.255 40.800 0.095 0.000 0.985 320 D HN 0.607 nan 8.370 nan 0.000 0.493 321 I N 1.642 122.297 120.570 0.141 0.000 2.447 321 I HA 0.177 4.346 4.170 -0.002 0.000 0.287 321 I C -1.038 175.167 176.117 0.146 0.000 1.023 321 I CA -0.942 60.434 61.300 0.128 0.000 1.083 321 I CB 2.612 40.709 38.000 0.161 0.000 1.245 321 I HN -0.201 nan 8.210 nan 0.000 0.434 322 L N 8.208 129.471 121.223 0.067 0.000 2.272 322 L HA 0.548 4.886 4.340 -0.002 0.000 0.289 322 L C -0.634 176.271 176.870 0.059 0.000 1.032 322 L CA -0.033 54.849 54.840 0.069 0.000 0.810 322 L CB 0.942 43.012 42.059 0.019 0.000 1.205 322 L HN 0.441 nan 8.230 nan 0.000 0.422 323 I N 8.156 128.786 120.570 0.101 0.000 2.503 323 I HA 0.295 4.464 4.170 -0.002 0.000 0.277 323 I C -2.150 174.017 176.117 0.083 0.000 1.078 323 I CA -1.616 59.731 61.300 0.077 0.000 1.184 323 I CB 1.214 39.260 38.000 0.076 0.000 1.353 323 I HN 0.488 nan 8.210 nan 0.000 0.490 324 P HA 0.178 nan 4.420 nan 0.000 0.280 324 P C -0.269 177.074 177.300 0.071 0.000 1.300 324 P CA -0.138 63.004 63.100 0.071 0.000 0.785 324 P CB 1.308 33.046 31.700 0.063 0.000 0.874 325 A N 2.929 125.798 122.820 0.081 0.000 3.129 325 A HA 0.650 4.969 4.320 -0.002 0.000 0.282 325 A C 0.390 178.021 177.584 0.079 0.000 0.948 325 A CA 0.014 52.098 52.037 0.078 0.000 1.027 325 A CB 0.039 19.088 19.000 0.083 0.000 1.123 325 A HN 0.517 nan 8.150 nan 0.000 0.485 326 A N -0.434 122.431 122.820 0.075 0.000 2.597 326 A HA 0.866 5.185 4.320 -0.002 0.000 0.191 326 A C 0.592 178.218 177.584 0.069 0.000 1.336 326 A CA 0.518 52.599 52.037 0.073 0.000 1.516 326 A CB -0.133 18.912 19.000 0.074 0.000 1.849 326 A HN 0.506 nan 8.150 nan 0.000 0.640 327 S N 0.350 116.085 115.700 0.058 0.000 2.718 327 S HA 0.544 5.012 4.470 -0.002 0.000 0.292 327 S C -0.530 174.081 174.600 0.017 0.000 1.125 327 S CA -0.565 57.664 58.200 0.048 0.000 1.013 327 S CB 0.476 63.700 63.200 0.040 0.000 1.192 327 S HN 0.547 nan 8.310 nan 0.000 0.535 328 E N 0.754 120.930 120.200 -0.040 0.000 2.345 328 E HA 0.367 4.716 4.350 -0.002 0.000 0.259 328 E C -0.775 175.729 176.600 -0.161 0.000 1.117 328 E CA -0.663 55.632 56.400 -0.175 0.000 0.913 328 E CB 0.046 29.422 29.700 -0.541 0.000 1.057 328 E HN 0.436 nan 8.360 nan 0.000 0.432 329 K N 0.831 121.123 120.400 -0.180 0.000 3.451 329 K HA -0.253 4.066 4.320 -0.002 0.000 0.273 329 K C 0.241 176.820 176.600 -0.035 0.000 0.944 329 K CA 0.103 56.325 56.287 -0.108 0.000 0.734 329 K CB -0.821 31.580 32.500 -0.164 0.000 1.437 329 K HN 0.414 nan 8.250 nan 0.000 0.454 330 Q N -0.289 119.515 119.800 0.007 0.000 2.339 330 Q HA 0.083 4.422 4.340 -0.002 0.000 0.205 330 Q C 0.173 176.210 176.000 0.060 0.000 0.925 330 Q CA 0.676 56.499 55.803 0.035 0.000 0.898 330 Q CB 0.429 29.197 28.738 0.049 0.000 1.013 330 Q HN 0.266 nan 8.270 nan 0.000 0.504 331 L N 1.883 123.157 121.223 0.084 0.000 2.294 331 L HA 0.361 4.699 4.340 -0.002 0.000 0.283 331 L C 0.340 177.244 176.870 0.058 0.000 1.015 331 L CA -0.139 54.772 54.840 0.119 0.000 0.831 331 L CB 0.970 43.185 42.059 0.261 0.000 1.217 331 L HN 0.027 nan 8.230 nan 0.000 0.420 332 T N -1.391 113.168 114.554 0.008 0.000 2.858 332 T HA 0.418 4.767 4.350 -0.002 0.000 0.285 332 T C 1.042 175.702 174.700 -0.067 0.000 1.052 332 T CA -0.720 61.366 62.100 -0.024 0.000 1.009 332 T CB 1.803 70.662 68.868 -0.016 0.000 1.241 332 T HN 0.392 nan 8.240 nan 0.000 0.542 333 K N 0.280 120.640 120.400 -0.066 0.000 2.063 333 K HA -0.132 4.187 4.320 -0.002 0.000 0.208 333 K C 2.388 178.945 176.600 -0.073 0.000 1.048 333 K CA 1.828 58.065 56.287 -0.083 0.000 0.928 333 K CB -0.578 31.887 32.500 -0.060 0.000 0.713 333 K HN 0.575 nan 8.250 nan 0.000 0.442 334 S N 1.698 117.370 115.700 -0.045 0.000 2.392 334 S HA -0.211 4.258 4.470 -0.002 0.000 0.225 334 S C 1.406 175.989 174.600 -0.028 0.000 1.041 334 S CA 2.044 60.226 58.200 -0.030 0.000 1.100 334 S CB -0.595 62.595 63.200 -0.016 0.000 1.029 334 S HN 0.572 nan 8.310 nan 0.000 0.424 335 N N 1.623 120.313 118.700 -0.016 0.000 2.336 335 N HA 0.282 5.021 4.740 -0.002 0.000 0.189 335 N C 1.130 176.648 175.510 0.013 0.000 1.113 335 N CA 0.776 53.831 53.050 0.009 0.000 0.858 335 N CB -0.368 38.140 38.487 0.034 0.000 0.970 335 N HN 0.339 nan 8.380 nan 0.000 0.471 336 A N 1.665 124.444 122.820 -0.068 0.000 1.902 336 A HA 0.021 4.340 4.320 -0.002 0.000 0.217 336 A C -0.167 177.359 177.584 -0.098 0.000 1.181 336 A CA 1.021 52.942 52.037 -0.193 0.000 0.623 336 A CB -1.378 17.271 19.000 -0.585 0.000 0.818 336 A HN 0.294 nan 8.150 nan 0.000 0.443 337 P HA -0.128 nan 4.420 nan 0.000 0.222 337 P C 0.737 178.060 177.300 0.038 0.000 1.147 337 P CA 1.254 64.341 63.100 -0.022 0.000 0.790 337 P CB -0.045 31.637 31.700 -0.030 0.000 0.780 338 R N -0.623 119.909 120.500 0.053 0.000 2.865 338 R HA 0.229 4.568 4.340 -0.002 0.000 0.370 338 R C 0.697 177.056 176.300 0.099 0.000 1.168 338 R CA -0.078 56.062 56.100 0.067 0.000 1.058 338 R CB -0.416 29.908 30.300 0.041 0.000 1.419 338 R HN 0.044 nan 8.270 nan 0.000 0.580 339 V N -0.886 119.121 119.914 0.156 0.000 2.725 339 V HA -0.019 4.100 4.120 -0.002 0.000 0.247 339 V C 1.324 177.482 176.094 0.106 0.000 1.058 339 V CA 1.216 63.611 62.300 0.158 0.000 1.080 339 V CB -0.470 31.500 31.823 0.245 0.000 0.713 339 V HN 0.722 nan 8.190 nan 0.000 0.465 340 K N 0.122 120.584 120.400 0.102 0.000 3.495 340 K HA -0.253 4.066 4.320 -0.002 0.000 0.315 340 K C 0.385 177.018 176.600 0.056 0.000 1.301 340 K CA 1.287 57.618 56.287 0.073 0.000 0.985 340 K CB -2.809 29.730 32.500 0.065 0.000 1.244 340 K HN 1.233 nan 8.250 nan 0.000 0.433 341 A N 1.046 123.892 122.820 0.042 0.000 2.302 341 A HA 0.434 4.753 4.320 -0.002 0.000 0.285 341 A C 0.887 178.463 177.584 -0.014 0.000 1.105 341 A CA -0.457 51.592 52.037 0.021 0.000 0.816 341 A CB 1.012 20.021 19.000 0.015 0.000 1.067 341 A HN 0.200 nan 8.150 nan 0.000 0.489 342 K N 0.260 120.654 120.400 -0.009 0.000 2.323 342 K HA 0.303 4.622 4.320 -0.002 0.000 0.197 342 K C -0.204 176.355 176.600 -0.068 0.000 1.043 342 K CA 0.967 57.240 56.287 -0.023 0.000 0.997 342 K CB 0.016 32.517 32.500 0.002 0.000 0.807 342 K HN 0.706 nan 8.250 nan 0.000 0.497 343 I N 1.573 122.098 120.570 -0.075 0.000 2.499 343 I HA 0.296 4.465 4.170 -0.002 0.000 0.288 343 I C -0.654 175.384 176.117 -0.132 0.000 1.048 343 I CA -0.624 60.611 61.300 -0.108 0.000 1.062 343 I CB 2.125 40.085 38.000 -0.066 0.000 1.238 343 I HN -0.214 nan 8.210 nan 0.000 0.426 344 I N 5.750 126.195 120.570 -0.208 0.000 2.312 344 I HA 0.438 4.607 4.170 -0.002 0.000 0.290 344 I C 0.296 176.339 176.117 -0.124 0.000 1.008 344 I CA -0.416 60.769 61.300 -0.192 0.000 1.226 344 I CB 1.603 39.404 38.000 -0.332 0.000 1.371 344 I HN 0.586 nan 8.210 nan 0.000 0.468 345 A N 6.246 129.029 122.820 -0.062 0.000 2.322 345 A HA 0.359 4.678 4.320 -0.002 0.000 0.327 345 A C 0.056 177.635 177.584 -0.008 0.000 1.394 345 A CA -0.570 51.447 52.037 -0.033 0.000 0.921 345 A CB -0.077 18.917 19.000 -0.010 0.000 1.153 345 A HN 0.736 nan 8.150 nan 0.000 0.523 346 E N 2.354 122.551 120.200 -0.005 0.000 1.881 346 E HA 0.161 4.510 4.350 -0.002 0.000 0.264 346 E C 1.318 177.936 176.600 0.031 0.000 1.243 346 E CA 0.158 56.571 56.400 0.022 0.000 0.965 346 E CB 0.652 30.371 29.700 0.032 0.000 1.055 346 E HN 0.793 nan 8.360 nan 0.000 0.412 347 G N 2.954 111.775 108.800 0.035 0.000 2.421 347 G HA2 -0.069 3.890 3.960 -0.002 0.000 0.217 347 G HA3 -0.069 3.890 3.960 -0.002 0.000 0.217 347 G C 0.738 175.669 174.900 0.051 0.000 1.143 347 G CA 0.421 45.544 45.100 0.038 0.000 0.784 347 G HN 0.538 nan 8.290 nan 0.000 0.541 348 A N 0.113 122.971 122.820 0.064 0.000 2.287 348 A HA 0.530 4.849 4.320 -0.002 0.000 0.273 348 A C 0.048 177.694 177.584 0.103 0.000 1.091 348 A CA -0.618 51.467 52.037 0.080 0.000 0.817 348 A CB 0.360 19.407 19.000 0.079 0.000 1.069 348 A HN 0.225 nan 8.150 nan 0.000 0.492 349 N N 0.449 119.230 118.700 0.135 0.000 2.458 349 N HA 0.345 5.083 4.740 -0.002 0.000 0.270 349 N C 0.737 176.402 175.510 0.258 0.000 1.102 349 N CA 1.220 54.391 53.050 0.201 0.000 0.967 349 N CB 1.092 39.715 38.487 0.226 0.000 1.078 349 N HN 1.200 nan 8.380 nan 0.000 0.471 350 G N 3.545 112.526 108.800 0.302 0.000 2.371 350 G HA2 -0.179 3.780 3.960 -0.002 0.000 0.299 350 G HA3 -0.179 3.780 3.960 -0.002 0.000 0.299 350 G C -1.547 173.404 174.900 0.085 0.000 1.014 350 G CA -0.377 44.901 45.100 0.298 0.000 1.097 350 G HN 0.525 nan 8.290 nan 0.000 0.512 351 P HA 0.107 nan 4.420 nan 0.000 0.255 351 P C 0.664 178.014 177.300 0.083 0.000 1.248 351 P CA 1.359 64.493 63.100 0.057 0.000 0.807 351 P CB 0.509 32.252 31.700 0.071 0.000 1.150 352 T N -1.935 112.701 114.554 0.136 0.000 2.841 352 T HA 0.441 4.790 4.350 -0.002 0.000 0.285 352 T C 0.122 174.955 174.700 0.222 0.000 0.991 352 T CA -0.416 61.791 62.100 0.178 0.000 0.966 352 T CB 1.286 70.302 68.868 0.246 0.000 0.962 352 T HN -0.019 nan 8.240 nan 0.000 0.438 353 T N 2.172 116.811 114.554 0.141 0.000 2.802 353 T HA 0.342 4.690 4.350 -0.002 0.000 0.305 353 T C -1.383 173.443 174.700 0.211 0.000 1.053 353 T CA -1.231 60.945 62.100 0.126 0.000 1.058 353 T CB 0.413 69.299 68.868 0.029 0.000 0.988 353 T HN 0.455 nan 8.240 nan 0.000 0.539 354 P HA 0.056 nan 4.420 nan 0.000 0.225 354 P C 1.172 178.532 177.300 0.101 0.000 1.156 354 P CA 0.629 63.889 63.100 0.266 0.000 0.787 354 P CB 0.183 31.977 31.700 0.157 0.000 0.802 355 E N 0.894 121.110 120.200 0.027 0.000 2.047 355 E HA -0.096 4.253 4.350 -0.002 0.000 0.191 355 E C 2.231 178.780 176.600 -0.084 0.000 0.987 355 E CA 1.495 57.878 56.400 -0.028 0.000 0.799 355 E CB -1.168 28.506 29.700 -0.042 0.000 0.752 355 E HN 0.076 nan 8.360 nan 0.000 0.449 356 A N 0.908 123.663 122.820 -0.108 0.000 1.978 356 A HA -0.234 4.085 4.320 -0.002 0.000 0.220 356 A C 1.808 179.205 177.584 -0.311 0.000 1.170 356 A CA 1.923 53.777 52.037 -0.304 0.000 0.636 356 A CB -0.642 18.236 19.000 -0.203 0.000 0.810 356 A HN 0.206 nan 8.150 nan 0.000 0.448 357 D N -0.134 120.263 120.400 -0.004 0.000 2.104 357 D HA -0.139 4.500 4.640 -0.002 0.000 0.194 357 D C 1.960 178.284 176.300 0.040 0.000 0.994 357 D CA 1.470 55.530 54.000 0.100 0.000 0.830 357 D CB -0.216 40.646 40.800 0.103 0.000 0.959 357 D HN 0.529 nan 8.370 nan 0.000 0.452 358 K N 0.379 120.771 120.400 -0.014 0.000 1.991 358 K HA -0.133 4.186 4.320 -0.002 0.000 0.212 358 K C 2.199 178.774 176.600 -0.041 0.000 1.049 358 K CA 0.772 57.048 56.287 -0.019 0.000 0.932 358 K CB -0.091 32.392 32.500 -0.029 0.000 0.717 358 K HN 0.083 nan 8.250 nan 0.000 0.441 359 I N 1.085 121.575 120.570 -0.133 0.000 2.074 359 I HA -0.325 3.844 4.170 -0.002 0.000 0.238 359 I C 2.348 178.432 176.117 -0.055 0.000 1.037 359 I CA 1.846 63.044 61.300 -0.169 0.000 1.301 359 I CB -1.539 36.235 38.000 -0.377 0.000 1.016 359 I HN 0.144 nan 8.210 nan 0.000 0.400 360 F N 0.365 120.317 119.950 0.003 0.000 2.120 360 F HA -0.244 4.282 4.527 -0.002 0.000 0.300 360 F C 2.696 178.492 175.800 -0.007 0.000 1.095 360 F CA 0.570 58.568 58.000 -0.003 0.000 1.249 360 F CB -0.432 38.562 39.000 -0.009 0.000 0.995 360 F HN 0.033 nan 8.300 nan 0.000 0.480 361 L N 0.096 121.422 121.223 0.172 0.000 2.079 361 L HA -0.255 4.083 4.340 -0.002 0.000 0.210 361 L C 2.272 179.183 176.870 0.068 0.000 1.081 361 L CA 1.673 56.567 54.840 0.091 0.000 0.752 361 L CB -0.471 41.619 42.059 0.053 0.000 0.896 361 L HN 0.269 nan 8.230 nan 0.000 0.433 362 E N -0.424 119.811 120.200 0.058 0.000 2.046 362 E HA -0.145 4.203 4.350 -0.002 0.000 0.190 362 E C 1.721 178.352 176.600 0.052 0.000 0.982 362 E CA 0.587 57.010 56.400 0.039 0.000 0.800 362 E CB 0.024 29.735 29.700 0.018 0.000 0.756 362 E HN 0.406 nan 8.360 nan 0.000 0.449 363 R N 1.306 121.853 120.500 0.080 0.000 2.346 363 R HA 0.055 4.394 4.340 -0.002 0.000 0.208 363 R C -0.148 176.202 176.300 0.082 0.000 1.052 363 R CA 0.059 56.211 56.100 0.087 0.000 1.116 363 R CB -0.855 29.522 30.300 0.128 0.000 1.003 363 R HN 0.288 nan 8.270 nan 0.000 0.482 364 N N 1.148 119.889 118.700 0.069 0.000 2.699 364 N HA -0.204 4.535 4.740 -0.002 0.000 0.256 364 N C -0.941 174.597 175.510 0.046 0.000 0.993 364 N CA 0.253 53.335 53.050 0.054 0.000 0.759 364 N CB -0.566 37.945 38.487 0.039 0.000 0.906 364 N HN 0.304 nan 8.380 nan 0.000 0.541 365 I N 1.325 121.930 120.570 0.058 0.000 2.339 365 I HA 0.200 4.368 4.170 -0.002 0.000 0.290 365 I C 0.547 176.625 176.117 -0.066 0.000 0.994 365 I CA -0.458 60.835 61.300 -0.012 0.000 1.191 365 I CB 1.506 39.489 38.000 -0.029 0.000 1.343 365 I HN 0.144 nan 8.210 nan 0.000 0.458 366 M N 7.471 127.010 119.600 -0.103 0.000 2.194 366 M HA 0.259 4.738 4.480 -0.002 0.000 0.347 366 M C -1.160 175.008 176.300 -0.220 0.000 1.439 366 M CA -0.221 54.989 55.300 -0.150 0.000 1.131 366 M CB 0.511 33.014 32.600 -0.163 0.000 1.733 366 M HN 0.276 nan 8.290 nan 0.000 0.467 367 V N 7.784 127.572 119.914 -0.211 0.000 2.333 367 V HA 0.299 4.418 4.120 -0.002 0.000 0.274 367 V C 0.085 176.039 176.094 -0.234 0.000 1.028 367 V CA -0.481 61.690 62.300 -0.214 0.000 0.851 367 V CB 0.791 32.528 31.823 -0.143 0.000 1.000 367 V HN 0.730 nan 8.190 nan 0.000 0.456 368 I N 8.909 129.343 120.570 -0.227 0.000 2.322 368 I HA 0.266 4.435 4.170 -0.002 0.000 0.292 368 I C -1.878 174.189 176.117 -0.083 0.000 1.060 368 I CA -1.613 59.555 61.300 -0.220 0.000 1.309 368 I CB 1.234 39.129 38.000 -0.175 0.000 1.415 368 I HN 0.414 nan 8.210 nan 0.000 0.492 369 P HA 0.089 nan 4.420 nan 0.000 0.274 369 P C -0.282 177.047 177.300 0.050 0.000 1.246 369 P CA -0.280 62.810 63.100 -0.015 0.000 0.795 369 P CB 0.872 32.551 31.700 -0.035 0.000 1.006 370 D N 1.377 121.810 120.400 0.055 0.000 2.097 370 D HA -0.180 4.459 4.640 -0.002 0.000 0.195 370 D C 1.980 178.314 176.300 0.057 0.000 0.989 370 D CA 1.200 55.240 54.000 0.067 0.000 0.827 370 D CB -1.256 39.609 40.800 0.108 0.000 0.966 370 D HN 0.197 nan 8.370 nan 0.000 0.456 371 L N -1.214 120.038 121.223 0.049 0.000 2.171 371 L HA -0.274 4.065 4.340 -0.002 0.000 0.216 371 L C 2.285 179.194 176.870 0.066 0.000 1.084 371 L CA 1.947 56.792 54.840 0.009 0.000 0.771 371 L CB -0.416 41.571 42.059 -0.120 0.000 0.890 371 L HN 0.240 nan 8.230 nan 0.000 0.437 372 Y N -1.753 118.525 120.300 -0.038 0.000 2.594 372 Y HA 0.061 4.610 4.550 -0.002 0.000 0.283 372 Y C 2.137 178.035 175.900 -0.003 0.000 1.140 372 Y CA 0.302 58.390 58.100 -0.021 0.000 1.261 372 Y CB -0.031 38.421 38.460 -0.012 0.000 1.358 372 Y HN -0.176 nan 8.280 nan 0.000 0.513 373 L N 1.782 122.935 121.223 -0.116 0.000 2.156 373 L HA -0.135 4.204 4.340 -0.002 0.000 0.208 373 L C 0.908 177.672 176.870 -0.176 0.000 1.095 373 L CA 2.226 56.943 54.840 -0.204 0.000 0.770 373 L CB -0.717 41.348 42.059 0.010 0.000 0.914 373 L HN 0.560 nan 8.230 nan 0.000 0.439 374 N N -0.351 118.292 118.700 -0.097 0.000 2.270 374 N HA -0.000 4.739 4.740 -0.002 0.000 0.198 374 N C 1.001 176.465 175.510 -0.076 0.000 1.117 374 N CA 0.604 53.618 53.050 -0.060 0.000 0.845 374 N CB -0.074 38.410 38.487 -0.004 0.000 0.980 374 N HN 0.077 nan 8.380 nan 0.000 0.486 375 A N -0.139 122.604 122.820 -0.129 0.000 2.236 375 A HA 0.342 4.661 4.320 -0.002 0.000 0.214 375 A C 1.807 179.318 177.584 -0.120 0.000 1.287 375 A CA 0.423 52.393 52.037 -0.112 0.000 0.909 375 A CB -1.156 17.772 19.000 -0.120 0.000 0.839 375 A HN 0.429 nan 8.150 nan 0.000 0.486 376 G N -0.535 108.201 108.800 -0.107 0.000 2.494 376 G HA2 0.171 4.130 3.960 -0.002 0.000 0.216 376 G HA3 0.171 4.130 3.960 -0.002 0.000 0.216 376 G C 1.341 176.191 174.900 -0.083 0.000 1.140 376 G CA 0.904 45.948 45.100 -0.094 0.000 0.801 376 G HN 0.562 nan 8.290 nan 0.000 0.536 377 G N 1.323 110.089 108.800 -0.056 0.000 2.511 377 G HA2 -0.211 3.747 3.960 -0.002 0.000 0.216 377 G HA3 -0.211 3.747 3.960 -0.002 0.000 0.216 377 G C 1.963 176.838 174.900 -0.042 0.000 1.218 377 G CA 2.403 47.479 45.100 -0.040 0.000 0.788 377 G HN 0.639 nan 8.290 nan 0.000 0.560 378 V N -1.076 118.819 119.914 -0.032 0.000 2.490 378 V HA -0.146 3.972 4.120 -0.002 0.000 0.250 378 V C 2.704 178.784 176.094 -0.024 0.000 1.061 378 V CA 2.523 64.827 62.300 0.006 0.000 1.064 378 V CB -1.529 30.309 31.823 0.024 0.000 0.670 378 V HN 0.289 nan 8.190 nan 0.000 0.461 379 T N 0.534 115.010 114.554 -0.131 0.000 2.746 379 T HA -0.107 4.242 4.350 -0.002 0.000 0.267 379 T C 1.882 176.210 174.700 -0.620 0.000 1.039 379 T CA 1.957 63.883 62.100 -0.291 0.000 1.142 379 T CB -0.203 68.489 68.868 -0.294 0.000 0.866 379 T HN 0.407 nan 8.240 nan 0.000 0.444 380 V N 0.502 120.173 119.914 -0.406 0.000 2.825 380 V HA 0.002 4.121 4.120 -0.002 0.000 0.246 380 V C 2.579 178.633 176.094 -0.066 0.000 1.068 380 V CA 0.923 63.011 62.300 -0.353 0.000 1.088 380 V CB -0.295 31.464 31.823 -0.106 0.000 0.733 380 V HN 0.366 nan 8.190 nan 0.000 0.468 381 S N -0.490 115.210 115.700 -0.001 0.000 2.370 381 S HA -0.250 4.219 4.470 -0.002 0.000 0.226 381 S C 1.908 176.672 174.600 0.273 0.000 1.033 381 S CA 2.086 60.352 58.200 0.111 0.000 1.011 381 S CB -0.395 62.854 63.200 0.081 0.000 0.852 381 S HN 0.710 nan 8.310 nan 0.000 0.457 382 Y N 1.732 122.108 120.300 0.126 0.000 2.145 382 Y HA -0.157 4.392 4.550 -0.002 0.000 0.286 382 Y C 1.760 177.911 175.900 0.419 0.000 1.145 382 Y CA 1.165 59.444 58.100 0.298 0.000 1.148 382 Y CB -0.769 37.715 38.460 0.041 0.000 0.981 382 Y HN 0.201 nan 8.280 nan 0.000 0.507 383 F N 1.030 121.034 119.950 0.089 0.000 2.120 383 F HA -0.210 4.315 4.527 -0.002 0.000 0.300 383 F C 2.619 178.436 175.800 0.028 0.000 1.095 383 F CA 1.537 59.512 58.000 -0.041 0.000 1.249 383 F CB -1.404 37.594 39.000 -0.004 0.000 0.995 383 F HN 0.294 nan 8.300 nan 0.000 0.480 384 E N -0.789 119.584 120.200 0.287 0.000 2.047 384 E HA -0.269 4.080 4.350 -0.002 0.000 0.191 384 E C 2.282 179.012 176.600 0.217 0.000 0.987 384 E CA 1.340 57.862 56.400 0.204 0.000 0.799 384 E CB -0.603 29.200 29.700 0.172 0.000 0.752 384 E HN 0.351 nan 8.360 nan 0.000 0.449 385 W N 0.786 122.146 121.300 0.099 0.000 2.305 385 W HA -0.238 4.421 4.660 -0.002 0.000 0.308 385 W C 1.833 178.379 176.519 0.044 0.000 1.226 385 W CA 1.330 58.735 57.345 0.101 0.000 1.253 385 W CB -0.336 29.276 29.460 0.252 0.000 1.146 385 W HN 0.220 nan 8.180 nan 0.000 0.507 386 L N 0.369 121.651 121.223 0.098 0.000 2.156 386 L HA -0.139 4.199 4.340 -0.002 0.000 0.208 386 L C 2.185 178.970 176.870 -0.141 0.000 1.095 386 L CA 1.911 56.677 54.840 -0.124 0.000 0.770 386 L CB -1.797 40.184 42.059 -0.129 0.000 0.914 386 L HN 0.217 nan 8.230 nan 0.000 0.439 387 N N -0.409 118.255 118.700 -0.060 0.000 2.069 387 N HA -0.222 4.517 4.740 -0.002 0.000 0.191 387 N C 1.494 176.891 175.510 -0.188 0.000 1.031 387 N CA 1.281 54.288 53.050 -0.073 0.000 0.852 387 N CB 0.182 38.667 38.487 -0.003 0.000 1.018 387 N HN 0.359 nan 8.380 nan 0.000 0.423 388 N N 1.421 119.993 118.700 -0.213 0.000 2.039 388 N HA -0.144 4.594 4.740 -0.002 0.000 0.193 388 N C 1.945 177.081 175.510 -0.623 0.000 1.044 388 N CA 0.926 53.773 53.050 -0.339 0.000 0.847 388 N CB -0.814 37.555 38.487 -0.196 0.000 1.030 388 N HN 0.312 nan 8.380 nan 0.000 0.422 389 L N 0.959 121.861 121.223 -0.535 0.000 2.081 389 L HA -0.164 4.175 4.340 -0.002 0.000 0.212 389 L C 1.662 178.329 176.870 -0.339 0.000 1.080 389 L CA 1.105 55.670 54.840 -0.457 0.000 0.754 389 L CB -0.511 41.251 42.059 -0.495 0.000 0.893 389 L HN 0.249 nan 8.230 nan 0.000 0.433 390 N N -0.801 117.714 118.700 -0.308 0.000 2.416 390 N HA -0.104 4.634 4.740 -0.002 0.000 0.177 390 N C 0.217 175.707 175.510 -0.034 0.000 1.036 390 N CA 0.520 53.492 53.050 -0.130 0.000 0.901 390 N CB -0.009 38.406 38.487 -0.119 0.000 0.976 390 N HN 0.422 nan 8.380 nan 0.000 0.444 391 H N -1.661 117.362 119.070 -0.079 0.000 2.921 391 H HA -0.121 4.434 4.556 -0.002 0.000 0.281 391 H C -0.650 174.636 175.328 -0.071 0.000 1.165 391 H CA 0.573 56.582 56.048 -0.065 0.000 1.151 391 H CB -1.902 27.825 29.762 -0.059 0.000 1.311 391 H HN 0.000 nan 8.280 nan 0.000 0.361 392 V N -1.590 118.310 119.914 -0.023 0.000 2.962 392 V HA 0.596 4.714 4.120 -0.002 0.000 0.313 392 V C 0.482 176.537 176.094 -0.065 0.000 1.099 392 V CA -0.739 61.527 62.300 -0.057 0.000 0.971 392 V CB 2.357 34.113 31.823 -0.113 0.000 1.028 392 V HN 0.328 nan 8.190 nan 0.000 0.430 393 S N 1.458 117.125 115.700 -0.055 0.000 2.565 393 S HA 0.470 4.939 4.470 -0.002 0.000 0.276 393 S C -0.489 174.075 174.600 -0.061 0.000 1.326 393 S CA -0.351 57.836 58.200 -0.021 0.000 1.045 393 S CB 0.198 63.406 63.200 0.012 0.000 0.918 393 S HN 0.728 nan 8.310 nan 0.000 0.505 394 Y N 2.440 122.676 120.300 -0.107 0.000 2.811 394 Y HA 0.296 4.845 4.550 -0.002 0.000 0.334 394 Y C 1.673 177.425 175.900 -0.246 0.000 1.247 394 Y CA 1.762 59.774 58.100 -0.147 0.000 1.526 394 Y CB -0.159 38.233 38.460 -0.114 0.000 1.284 394 Y HN 1.221 nan 8.280 nan 0.000 0.586 395 G N 4.167 112.573 108.800 -0.657 0.000 2.184 395 G HA2 -0.448 3.511 3.960 -0.002 0.000 0.264 395 G HA3 -0.448 3.511 3.960 -0.002 0.000 0.264 395 G C 1.374 175.417 174.900 -1.429 0.000 0.975 395 G CA 0.825 45.402 45.100 -0.871 0.000 0.642 395 G HN 0.818 nan 8.290 nan 0.000 0.536 396 R N 0.493 120.473 120.500 -0.866 0.000 2.096 396 R HA 0.169 4.507 4.340 -0.002 0.000 0.235 396 R C 2.372 178.432 176.300 -0.399 0.000 1.127 396 R CA 1.772 57.517 56.100 -0.591 0.000 0.968 396 R CB -0.413 29.741 30.300 -0.243 0.000 0.861 396 R HN 0.477 nan 8.270 nan 0.000 0.440 397 L N 0.645 121.653 121.223 -0.358 0.000 2.291 397 L HA -0.017 4.322 4.340 -0.002 0.000 0.214 397 L C 1.703 178.451 176.870 -0.204 0.000 1.120 397 L CA 1.545 56.244 54.840 -0.236 0.000 0.799 397 L CB -0.183 41.742 42.059 -0.224 0.000 0.925 397 L HN 0.478 nan 8.230 nan 0.000 0.446 398 T N -6.133 108.253 114.554 -0.279 0.000 3.004 398 T HA 0.156 4.505 4.350 -0.002 0.000 0.266 398 T C 1.437 176.167 174.700 0.050 0.000 0.986 398 T CA -0.297 61.736 62.100 -0.113 0.000 0.902 398 T CB -0.270 68.518 68.868 -0.134 0.000 1.118 398 T HN 0.055 nan 8.240 nan 0.000 0.522 399 F N 2.296 122.255 119.950 0.014 0.000 2.043 399 F HA -0.098 4.428 4.527 -0.002 0.000 0.297 399 F C 2.722 178.545 175.800 0.038 0.000 1.121 399 F CA 1.443 59.452 58.000 0.015 0.000 1.199 399 F CB -0.113 38.888 39.000 0.000 0.000 0.968 399 F HN 0.137 nan 8.300 nan 0.000 0.478 400 K N -0.323 120.235 120.400 0.263 0.000 2.063 400 K HA -0.273 4.046 4.320 -0.002 0.000 0.208 400 K C 2.047 178.750 176.600 0.172 0.000 1.048 400 K CA 1.658 58.051 56.287 0.176 0.000 0.928 400 K CB -0.597 31.989 32.500 0.143 0.000 0.713 400 K HN 0.281 nan 8.250 nan 0.000 0.442 401 Y N 1.344 121.684 120.300 0.067 0.000 2.200 401 Y HA -0.156 4.393 4.550 -0.002 0.000 0.290 401 Y C 2.159 178.096 175.900 0.063 0.000 1.137 401 Y CA 1.596 59.729 58.100 0.055 0.000 1.163 401 Y CB 0.137 38.610 38.460 0.022 0.000 0.988 401 Y HN 0.160 nan 8.280 nan 0.000 0.518 402 E N 0.403 120.715 120.200 0.186 0.000 2.031 402 E HA -0.255 4.093 4.350 -0.002 0.000 0.193 402 E C 2.357 178.956 176.600 -0.003 0.000 0.994 402 E CA 1.290 57.746 56.400 0.094 0.000 0.800 402 E CB -0.367 29.410 29.700 0.129 0.000 0.752 402 E HN 0.459 nan 8.360 nan 0.000 0.447 403 R N 0.827 121.338 120.500 0.019 0.000 2.097 403 R HA -0.196 4.143 4.340 -0.002 0.000 0.236 403 R C 1.826 178.147 176.300 0.036 0.000 1.135 403 R CA 2.294 58.386 56.100 -0.014 0.000 0.934 403 R CB -0.174 30.154 30.300 0.048 0.000 0.846 403 R HN 0.043 nan 8.270 nan 0.000 0.431 404 D N -0.323 120.102 120.400 0.042 0.000 2.123 404 D HA -0.162 4.476 4.640 -0.002 0.000 0.196 404 D C 1.892 178.211 176.300 0.030 0.000 0.992 404 D CA 1.607 55.633 54.000 0.043 0.000 0.833 404 D CB -0.464 40.342 40.800 0.011 0.000 0.954 404 D HN 0.223 nan 8.370 nan 0.000 0.455 405 S N -0.303 115.337 115.700 -0.100 0.000 2.402 405 S HA -0.110 4.359 4.470 -0.002 0.000 0.229 405 S C 1.646 176.248 174.600 0.003 0.000 1.021 405 S CA 1.133 59.279 58.200 -0.089 0.000 0.974 405 S CB -0.229 62.839 63.200 -0.220 0.000 0.800 405 S HN 0.252 nan 8.310 nan 0.000 0.484 406 N N -0.993 117.680 118.700 -0.044 0.000 2.171 406 N HA -0.028 4.710 4.740 -0.002 0.000 0.184 406 N C 1.422 176.881 175.510 -0.085 0.000 1.021 406 N CA 1.429 54.444 53.050 -0.059 0.000 0.854 406 N CB -0.241 38.146 38.487 -0.166 0.000 0.994 406 N HN 0.452 nan 8.380 nan 0.000 0.426 407 Y N 0.279 120.554 120.300 -0.042 0.000 2.224 407 Y HA -0.185 4.364 4.550 -0.002 0.000 0.289 407 Y C 2.011 177.835 175.900 -0.126 0.000 1.146 407 Y CA 1.258 59.296 58.100 -0.104 0.000 1.182 407 Y CB -0.194 38.147 38.460 -0.199 0.000 0.983 407 Y HN 0.261 nan 8.280 nan 0.000 0.524 408 H N -1.000 118.138 119.070 0.114 0.000 2.462 408 H HA -0.108 4.446 4.556 -0.002 0.000 0.292 408 H C 2.138 177.484 175.328 0.030 0.000 1.049 408 H CA 1.145 57.222 56.048 0.050 0.000 1.334 408 H CB 0.050 29.815 29.762 0.004 0.000 1.404 408 H HN 0.302 nan 8.280 nan 0.000 0.544 409 L N -0.217 121.085 121.223 0.131 0.000 2.068 409 L HA -0.131 4.208 4.340 -0.002 0.000 0.204 409 L C 1.486 178.389 176.870 0.054 0.000 1.076 409 L CA 0.712 55.597 54.840 0.075 0.000 0.753 409 L CB -0.029 42.064 42.059 0.056 0.000 0.910 409 L HN 0.194 nan 8.230 nan 0.000 0.439 410 L N -0.474 120.785 121.223 0.059 0.000 2.012 410 L HA -0.255 4.084 4.340 -0.002 0.000 0.210 410 L C 2.534 179.435 176.870 0.052 0.000 1.073 410 L CA 1.948 56.818 54.840 0.051 0.000 0.748 410 L CB -0.941 41.165 42.059 0.079 0.000 0.891 410 L HN 0.386 nan 8.230 nan 0.000 0.431 411 M N -1.211 118.433 119.600 0.073 0.000 2.213 411 M HA -0.157 4.322 4.480 -0.002 0.000 0.263 411 M C 2.351 178.679 176.300 0.046 0.000 1.062 411 M CA 1.360 56.698 55.300 0.063 0.000 1.105 411 M CB -0.422 32.227 32.600 0.082 0.000 1.385 411 M HN 0.126 nan 8.290 nan 0.000 0.417 412 S N -0.812 114.918 115.700 0.050 0.000 2.399 412 S HA -0.103 4.366 4.470 -0.002 0.000 0.231 412 S C 1.909 176.508 174.600 -0.002 0.000 1.022 412 S CA 1.370 59.585 58.200 0.025 0.000 0.983 412 S CB -0.674 62.541 63.200 0.025 0.000 0.803 412 S HN 0.601 nan 8.310 nan 0.000 0.480 413 V N 0.590 120.500 119.914 -0.006 0.000 2.535 413 V HA -0.060 4.059 4.120 -0.002 0.000 0.246 413 V C 2.087 178.157 176.094 -0.041 0.000 1.045 413 V CA 1.760 64.043 62.300 -0.029 0.000 1.058 413 V CB -0.705 31.101 31.823 -0.029 0.000 0.689 413 V HN 0.471 nan 8.190 nan 0.000 0.461 414 Q N 0.334 120.122 119.800 -0.020 0.000 2.030 414 Q HA -0.271 4.068 4.340 -0.002 0.000 0.204 414 Q C 2.275 178.253 176.000 -0.037 0.000 0.986 414 Q CA 2.759 58.549 55.803 -0.023 0.000 0.843 414 Q CB -0.317 28.423 28.738 0.003 0.000 0.904 414 Q HN 0.812 nan 8.270 nan 0.000 0.420 415 E N -0.293 119.894 120.200 -0.022 0.000 2.106 415 E HA -0.124 4.225 4.350 -0.002 0.000 0.192 415 E C 2.158 178.726 176.600 -0.053 0.000 0.984 415 E CA 1.119 57.503 56.400 -0.025 0.000 0.806 415 E CB 0.036 29.733 29.700 -0.005 0.000 0.750 415 E HN 0.276 nan 8.360 nan 0.000 0.458 416 S N 0.790 116.453 115.700 -0.062 0.000 2.419 416 S HA -0.071 4.398 4.470 -0.002 0.000 0.233 416 S C 1.932 176.436 174.600 -0.161 0.000 1.016 416 S CA 0.659 58.807 58.200 -0.086 0.000 0.974 416 S CB -0.005 63.153 63.200 -0.071 0.000 0.786 416 S HN 0.184 nan 8.310 nan 0.000 0.492 417 L N 0.953 122.056 121.223 -0.201 0.000 2.084 417 L HA -0.004 4.335 4.340 -0.002 0.000 0.202 417 L C 2.423 179.067 176.870 -0.377 0.000 1.074 417 L CA 1.021 55.628 54.840 -0.388 0.000 0.757 417 L CB -0.669 41.197 42.059 -0.322 0.000 0.918 417 L HN 0.264 nan 8.230 nan 0.000 0.444 418 E N 0.226 120.322 120.200 -0.173 0.000 2.147 418 E HA -0.305 4.044 4.350 -0.002 0.000 0.199 418 E C 2.177 178.745 176.600 -0.053 0.000 1.005 418 E CA 1.240 57.597 56.400 -0.071 0.000 0.810 418 E CB -0.234 29.452 29.700 -0.023 0.000 0.736 418 E HN 0.306 nan 8.360 nan 0.000 0.460 419 R N 0.690 121.143 120.500 -0.079 0.000 2.235 419 R HA -0.088 4.251 4.340 -0.002 0.000 0.213 419 R C 1.934 178.211 176.300 -0.038 0.000 1.059 419 R CA 0.755 56.829 56.100 -0.043 0.000 0.997 419 R CB 0.245 30.520 30.300 -0.043 0.000 0.884 419 R HN -0.089 nan 8.270 nan 0.000 0.462 420 K N 0.034 120.362 120.400 -0.119 0.000 2.141 420 K HA 0.053 4.371 4.320 -0.002 0.000 0.202 420 K C 0.145 176.921 176.600 0.294 0.000 1.045 420 K CA 0.788 57.055 56.287 -0.033 0.000 0.971 420 K CB 0.312 32.645 32.500 -0.278 0.000 0.795 420 K HN 0.125 nan 8.250 nan 0.000 0.459 421 F N 1.367 121.329 119.950 0.021 0.000 2.461 421 F HA 0.249 4.774 4.527 -0.002 0.000 0.321 421 F C 1.533 177.392 175.800 0.098 0.000 1.203 421 F CA -0.945 57.087 58.000 0.053 0.000 1.238 421 F CB 0.183 39.265 39.000 0.135 0.000 1.528 421 F HN 0.047 nan 8.300 nan 0.000 0.554 422 G N 2.079 111.014 108.800 0.224 0.000 3.035 422 G HA2 -0.329 3.630 3.960 -0.002 0.000 0.201 422 G HA3 -0.329 3.630 3.960 -0.002 0.000 0.201 422 G C 1.354 176.340 174.900 0.144 0.000 1.154 422 G CA 0.831 46.017 45.100 0.144 0.000 0.836 422 G HN 0.335 nan 8.290 nan 0.000 0.935 423 K N -0.357 120.117 120.400 0.123 0.000 2.366 423 K HA 0.136 4.455 4.320 -0.002 0.000 0.198 423 K C 1.858 178.525 176.600 0.111 0.000 1.044 423 K CA 1.008 57.351 56.287 0.093 0.000 0.973 423 K CB -0.491 32.048 32.500 0.064 0.000 0.767 423 K HN 0.691 nan 8.250 nan 0.000 0.475 424 H N -0.096 119.010 119.070 0.060 0.000 2.287 424 H HA -0.153 4.402 4.556 -0.002 0.000 0.292 424 H C 1.861 177.228 175.328 0.064 0.000 1.068 424 H CA 2.572 58.651 56.048 0.052 0.000 1.192 424 H CB -0.492 29.302 29.762 0.053 0.000 1.360 424 H HN 0.204 nan 8.280 nan 0.000 0.516 425 G N -1.332 107.579 108.800 0.185 0.000 2.650 425 G HA2 0.264 4.223 3.960 -0.002 0.000 0.214 425 G HA3 0.264 4.223 3.960 -0.002 0.000 0.214 425 G C 0.949 175.889 174.900 0.067 0.000 1.136 425 G CA 0.607 45.782 45.100 0.125 0.000 0.789 425 G HN 0.967 nan 8.290 nan 0.000 0.536 426 G N -0.768 108.071 108.800 0.066 0.000 2.509 426 G HA2 -0.237 3.722 3.960 -0.002 0.000 0.259 426 G HA3 -0.237 3.722 3.960 -0.002 0.000 0.259 426 G C 0.111 175.038 174.900 0.046 0.000 1.169 426 G CA 0.214 45.339 45.100 0.040 0.000 0.953 426 G HN 0.662 nan 8.290 nan 0.000 0.563 427 T N 1.144 115.716 114.554 0.030 0.000 2.767 427 T HA 0.580 4.929 4.350 -0.002 0.000 0.288 427 T C 0.516 175.234 174.700 0.030 0.000 0.963 427 T CA -0.144 61.972 62.100 0.026 0.000 1.019 427 T CB 0.188 69.066 68.868 0.016 0.000 0.923 427 T HN 0.556 nan 8.240 nan 0.000 0.468 428 I N 7.886 128.473 120.570 0.028 0.000 2.395 428 I HA 0.274 4.443 4.170 -0.002 0.000 0.282 428 I C -2.035 174.094 176.117 0.020 0.000 1.107 428 I CA -2.231 59.086 61.300 0.029 0.000 1.210 428 I CB 0.886 38.901 38.000 0.026 0.000 1.456 428 I HN 0.321 nan 8.210 nan 0.000 0.504 429 P HA 0.138 nan 4.420 nan 0.000 0.269 429 P C -0.384 176.934 177.300 0.029 0.000 1.252 429 P CA -0.101 63.014 63.100 0.024 0.000 0.780 429 P CB 0.653 32.368 31.700 0.024 0.000 0.829 430 I N 5.096 125.684 120.570 0.030 0.000 2.337 430 I HA 0.207 4.376 4.170 -0.002 0.000 0.291 430 I C 0.719 176.873 176.117 0.062 0.000 1.046 430 I CA -0.538 60.783 61.300 0.034 0.000 1.324 430 I CB 0.545 38.559 38.000 0.023 0.000 1.409 430 I HN 0.094 nan 8.210 nan 0.000 0.494 431 V N 8.377 128.330 119.914 0.066 0.000 2.914 431 V HA 0.497 4.615 4.120 -0.002 0.000 0.314 431 V C -2.107 174.054 176.094 0.110 0.000 1.084 431 V CA -1.590 60.770 62.300 0.100 0.000 0.963 431 V CB 2.390 34.262 31.823 0.082 0.000 1.025 431 V HN 0.611 nan 8.190 nan 0.000 0.432 432 P HA 0.280 nan 4.420 nan 0.000 0.271 432 P C -0.096 177.295 177.300 0.153 0.000 1.216 432 P CA -0.133 63.102 63.100 0.225 0.000 0.776 432 P CB 0.256 32.080 31.700 0.207 0.000 0.881 433 T N -1.016 113.627 114.554 0.150 0.000 2.734 433 T HA 0.223 4.571 4.350 -0.002 0.000 0.314 433 T C 1.401 176.165 174.700 0.106 0.000 1.057 433 T CA -0.033 62.128 62.100 0.102 0.000 1.047 433 T CB 0.273 69.188 68.868 0.078 0.000 0.991 433 T HN 0.343 nan 8.240 nan 0.000 0.540 434 A N 0.318 123.181 122.820 0.071 0.000 2.019 434 A HA -0.034 4.285 4.320 -0.002 0.000 0.219 434 A C 2.167 179.786 177.584 0.059 0.000 1.164 434 A CA 1.514 53.583 52.037 0.054 0.000 0.644 434 A CB -0.906 18.117 19.000 0.038 0.000 0.805 434 A HN 0.916 nan 8.150 nan 0.000 0.449 435 E N -1.323 118.927 120.200 0.084 0.000 2.112 435 E HA -0.032 4.316 4.350 -0.002 0.000 0.190 435 E C 1.562 178.245 176.600 0.137 0.000 0.979 435 E CA 0.966 57.422 56.400 0.092 0.000 0.814 435 E CB -0.311 29.443 29.700 0.090 0.000 0.762 435 E HN 0.621 nan 8.360 nan 0.000 0.460 436 F N 1.470 121.409 119.950 -0.019 0.000 2.293 436 F HA -0.057 4.469 4.527 -0.002 0.000 0.297 436 F C 2.050 177.817 175.800 -0.055 0.000 1.089 436 F CA 0.977 58.954 58.000 -0.039 0.000 1.377 436 F CB 0.080 39.050 39.000 -0.050 0.000 1.051 436 F HN -0.079 nan 8.300 nan 0.000 0.511 437 Q N 0.402 120.169 119.800 -0.055 0.000 2.112 437 Q HA -0.242 4.096 4.340 -0.002 0.000 0.206 437 Q C 1.711 177.606 176.000 -0.175 0.000 0.987 437 Q CA 2.054 57.772 55.803 -0.142 0.000 0.858 437 Q CB -0.652 28.069 28.738 -0.029 0.000 0.905 437 Q HN 0.404 nan 8.270 nan 0.000 0.420 438 D N -0.544 119.792 120.400 -0.105 0.000 2.264 438 D HA -0.077 4.562 4.640 -0.002 0.000 0.208 438 D C 1.056 177.272 176.300 -0.140 0.000 0.966 438 D CA 0.728 54.668 54.000 -0.099 0.000 0.864 438 D CB 0.128 40.902 40.800 -0.043 0.000 0.933 438 D HN 0.121 nan 8.370 nan 0.000 0.499 439 R N -0.468 119.914 120.500 -0.197 0.000 2.432 439 R HA 0.189 4.528 4.340 -0.002 0.000 0.260 439 R C 1.290 177.355 176.300 -0.392 0.000 0.935 439 R CA -0.230 55.748 56.100 -0.204 0.000 1.080 439 R CB 0.399 30.657 30.300 -0.071 0.000 1.155 439 R HN 0.088 nan 8.270 nan 0.000 0.531 440 I N 0.689 120.939 120.570 -0.533 0.000 2.286 440 I HA -0.199 3.969 4.170 -0.002 0.000 0.248 440 I C 1.394 177.310 176.117 -0.335 0.000 1.115 440 I CA 1.747 62.651 61.300 -0.660 0.000 1.392 440 I CB 0.185 37.844 38.000 -0.568 0.000 1.065 440 I HN -0.046 nan 8.210 nan 0.000 0.418 441 S N 0.478 116.059 115.700 -0.198 0.000 2.593 441 S HA 0.457 4.926 4.470 -0.002 0.000 0.217 441 S C 0.797 175.464 174.600 0.111 0.000 0.966 441 S CA 0.443 58.618 58.200 -0.041 0.000 0.914 441 S CB -0.598 62.523 63.200 -0.132 0.000 0.776 441 S HN 0.825 nan 8.310 nan 0.000 0.523 442 G N 1.235 110.056 108.800 0.034 0.000 2.710 442 G HA2 0.152 4.111 3.960 -0.002 0.000 0.668 442 G HA3 0.152 4.111 3.960 -0.002 0.000 0.668 442 G C -0.293 174.715 174.900 0.181 0.000 1.320 442 G CA -0.796 44.378 45.100 0.123 0.000 0.860 442 G HN 0.716 nan 8.290 nan 0.000 0.538 443 A N -0.021 122.920 122.820 0.202 0.000 2.425 443 A HA 0.785 5.103 4.320 -0.002 0.000 0.249 443 A C 1.072 178.862 177.584 0.343 0.000 1.084 443 A CA 1.204 53.341 52.037 0.167 0.000 0.781 443 A CB 0.287 19.311 19.000 0.040 0.000 1.019 443 A HN 2.460 nan 8.150 nan 0.000 0.490 444 S N 0.726 116.548 115.700 0.203 0.000 2.767 444 S HA 0.379 4.848 4.470 -0.002 0.000 0.300 444 S C 0.961 175.583 174.600 0.036 0.000 1.123 444 S CA 0.205 58.560 58.200 0.258 0.000 0.992 444 S CB 0.938 64.218 63.200 0.132 0.000 1.138 444 S HN 0.822 nan 8.310 nan 0.000 0.550 445 E N 0.995 121.222 120.200 0.045 0.000 2.035 445 E HA -0.294 4.055 4.350 -0.002 0.000 0.204 445 E C 1.970 178.466 176.600 -0.173 0.000 1.025 445 E CA 1.829 58.198 56.400 -0.051 0.000 0.835 445 E CB -0.332 29.377 29.700 0.015 0.000 0.764 445 E HN 0.721 nan 8.360 nan 0.000 0.457 446 K N 0.147 120.372 120.400 -0.291 0.000 2.059 446 K HA -0.250 4.069 4.320 -0.002 0.000 0.212 446 K C 1.744 178.045 176.600 -0.498 0.000 1.050 446 K CA 2.204 58.166 56.287 -0.542 0.000 0.927 446 K CB -0.149 31.878 32.500 -0.789 0.000 0.714 446 K HN 0.227 nan 8.250 nan 0.000 0.447 447 D N 0.488 120.706 120.400 -0.304 0.000 2.178 447 D HA -0.153 4.486 4.640 -0.002 0.000 0.201 447 D C 1.866 178.054 176.300 -0.186 0.000 0.980 447 D CA 0.902 54.787 54.000 -0.193 0.000 0.842 447 D CB 0.006 40.735 40.800 -0.117 0.000 0.948 447 D HN 0.267 nan 8.370 nan 0.000 0.472 448 I N 0.655 121.052 120.570 -0.289 0.000 2.584 448 I HA -0.113 4.056 4.170 -0.002 0.000 0.255 448 I C 2.411 178.359 176.117 -0.281 0.000 1.145 448 I CA 0.457 61.513 61.300 -0.406 0.000 1.462 448 I CB -0.664 36.901 38.000 -0.724 0.000 1.102 448 I HN -0.126 nan 8.210 nan 0.000 0.433 449 V N 0.686 120.538 119.914 -0.103 0.000 2.283 449 V HA -0.265 3.854 4.120 -0.002 0.000 0.243 449 V C 2.415 178.704 176.094 0.325 0.000 1.039 449 V CA 1.693 64.121 62.300 0.214 0.000 1.016 449 V CB -0.932 31.051 31.823 0.267 0.000 0.650 449 V HN 0.418 nan 8.190 nan 0.000 0.449 450 H N 0.511 119.649 119.070 0.113 0.000 2.290 450 H HA -0.160 4.394 4.556 -0.002 0.000 0.298 450 H C 2.534 177.908 175.328 0.078 0.000 1.087 450 H CA 1.673 57.786 56.048 0.108 0.000 1.291 450 H CB -0.038 29.782 29.762 0.096 0.000 1.369 450 H HN 0.576 nan 8.280 nan 0.000 0.492 451 S N 0.168 115.971 115.700 0.171 0.000 2.414 451 S HA -0.023 4.445 4.470 -0.002 0.000 0.227 451 S C 2.382 177.035 174.600 0.089 0.000 1.022 451 S CA 0.607 58.863 58.200 0.092 0.000 0.958 451 S CB -0.362 62.858 63.200 0.034 0.000 0.797 451 S HN 0.453 nan 8.310 nan 0.000 0.493 452 G N 1.893 110.737 108.800 0.073 0.000 2.422 452 G HA2 -0.078 3.881 3.960 -0.002 0.000 0.218 452 G HA3 -0.078 3.881 3.960 -0.002 0.000 0.218 452 G C 1.354 176.489 174.900 0.392 0.000 1.146 452 G CA 1.008 46.195 45.100 0.144 0.000 0.769 452 G HN 0.454 nan 8.290 nan 0.000 0.547 453 L N 1.451 122.880 121.223 0.344 0.000 1.988 453 L HA 0.223 4.562 4.340 -0.002 0.000 0.207 453 L C 3.115 179.941 176.870 -0.072 0.000 1.071 453 L CA 2.176 57.105 54.840 0.148 0.000 0.744 453 L CB -1.085 41.043 42.059 0.115 0.000 0.893 453 L HN 0.235 nan 8.230 nan 0.000 0.433 454 A N -1.089 121.591 122.820 -0.233 0.000 1.903 454 A HA -0.363 3.956 4.320 -0.002 0.000 0.219 454 A C 2.371 179.872 177.584 -0.139 0.000 1.191 454 A CA 2.295 54.054 52.037 -0.464 0.000 0.638 454 A CB -1.512 17.301 19.000 -0.311 0.000 0.823 454 A HN 0.686 nan 8.150 nan 0.000 0.451 455 Y N 1.141 121.392 120.300 -0.082 0.000 2.165 455 Y HA -0.247 4.302 4.550 -0.002 0.000 0.286 455 Y C 2.909 178.808 175.900 -0.003 0.000 1.155 455 Y CA 2.773 60.859 58.100 -0.024 0.000 1.164 455 Y CB -0.659 37.806 38.460 0.009 0.000 0.978 455 Y HN 0.423 nan 8.280 nan 0.000 0.513 456 T N -1.207 113.340 114.554 -0.011 0.000 2.812 456 T HA -0.141 4.207 4.350 -0.002 0.000 0.264 456 T C 1.869 176.511 174.700 -0.098 0.000 1.042 456 T CA 1.498 63.542 62.100 -0.093 0.000 1.140 456 T CB -0.281 68.640 68.868 0.088 0.000 0.870 456 T HN 0.313 nan 8.240 nan 0.000 0.445 457 M N 1.198 120.747 119.600 -0.086 0.000 2.149 457 M HA -0.007 4.471 4.480 -0.002 0.000 0.261 457 M C 2.410 178.739 176.300 0.049 0.000 1.064 457 M CA 1.463 56.747 55.300 -0.026 0.000 1.102 457 M CB -1.153 31.389 32.600 -0.097 0.000 1.369 457 M HN 0.446 nan 8.290 nan 0.000 0.408 458 E N 0.849 120.996 120.200 -0.089 0.000 2.047 458 E HA -0.196 4.153 4.350 -0.002 0.000 0.191 458 E C 2.101 178.608 176.600 -0.154 0.000 0.987 458 E CA 1.237 57.567 56.400 -0.117 0.000 0.799 458 E CB -0.185 29.435 29.700 -0.134 0.000 0.752 458 E HN 0.469 nan 8.360 nan 0.000 0.449 459 R N -0.038 120.313 120.500 -0.248 0.000 2.115 459 R HA -0.034 4.304 4.340 -0.002 0.000 0.230 459 R C 2.448 178.668 176.300 -0.133 0.000 1.111 459 R CA 1.459 57.405 56.100 -0.257 0.000 0.976 459 R CB -0.073 29.949 30.300 -0.462 0.000 0.870 459 R HN -0.005 nan 8.270 nan 0.000 0.445 460 S N 0.149 115.819 115.700 -0.050 0.000 2.357 460 S HA -0.029 4.439 4.470 -0.002 0.000 0.221 460 S C 1.927 176.463 174.600 -0.106 0.000 1.031 460 S CA 0.924 59.141 58.200 0.027 0.000 0.982 460 S CB -0.139 63.215 63.200 0.257 0.000 0.853 460 S HN 0.556 nan 8.310 nan 0.000 0.458 461 A N 1.877 124.592 122.820 -0.175 0.000 1.927 461 A HA -0.225 4.094 4.320 -0.002 0.000 0.220 461 A C 2.094 179.506 177.584 -0.287 0.000 1.185 461 A CA 1.817 53.603 52.037 -0.418 0.000 0.639 461 A CB -0.569 18.151 19.000 -0.466 0.000 0.820 461 A HN 0.468 nan 8.150 nan 0.000 0.451 462 R N -1.009 119.371 120.500 -0.200 0.000 2.148 462 R HA -0.082 4.257 4.340 -0.002 0.000 0.223 462 R C 2.371 178.623 176.300 -0.080 0.000 1.088 462 R CA 1.364 57.382 56.100 -0.137 0.000 0.985 462 R CB -0.208 30.024 30.300 -0.113 0.000 0.880 462 R HN 0.714 nan 8.270 nan 0.000 0.451 463 Q N 0.044 119.799 119.800 -0.075 0.000 2.172 463 Q HA -0.040 4.299 4.340 -0.002 0.000 0.200 463 Q C 1.939 177.926 176.000 -0.022 0.000 0.964 463 Q CA 0.934 56.715 55.803 -0.036 0.000 0.855 463 Q CB 0.167 28.890 28.738 -0.026 0.000 0.918 463 Q HN 0.365 nan 8.270 nan 0.000 0.444 464 I N 0.060 120.598 120.570 -0.053 0.000 2.206 464 I HA -0.260 3.909 4.170 -0.002 0.000 0.239 464 I C 2.263 178.403 176.117 0.038 0.000 1.078 464 I CA 0.932 62.211 61.300 -0.035 0.000 1.367 464 I CB -0.120 37.809 38.000 -0.118 0.000 1.078 464 I HN 0.242 nan 8.210 nan 0.000 0.413 465 M N 0.001 119.645 119.600 0.073 0.000 2.110 465 M HA -0.322 4.157 4.480 -0.002 0.000 0.257 465 M C 2.519 178.883 176.300 0.108 0.000 1.071 465 M CA 2.009 57.405 55.300 0.161 0.000 1.096 465 M CB -0.656 32.029 32.600 0.141 0.000 1.300 465 M HN 0.130 nan 8.290 nan 0.000 0.411 466 R N -0.386 120.142 120.500 0.046 0.000 2.103 466 R HA -0.172 4.167 4.340 -0.002 0.000 0.242 466 R C 1.932 178.259 176.300 0.043 0.000 1.142 466 R CA 2.205 58.321 56.100 0.028 0.000 0.960 466 R CB -0.372 29.931 30.300 0.005 0.000 0.858 466 R HN 0.344 nan 8.270 nan 0.000 0.439 467 T N 0.194 114.790 114.554 0.070 0.000 2.857 467 T HA 0.006 4.355 4.350 -0.002 0.000 0.266 467 T C 1.670 176.486 174.700 0.193 0.000 1.048 467 T CA 1.064 63.246 62.100 0.136 0.000 1.139 467 T CB -0.126 68.819 68.868 0.128 0.000 0.874 467 T HN 0.481 nan 8.240 nan 0.000 0.455 468 A N 1.353 124.257 122.820 0.139 0.000 1.845 468 A HA -0.077 4.242 4.320 -0.002 0.000 0.215 468 A C 2.233 179.889 177.584 0.120 0.000 1.195 468 A CA 1.692 53.815 52.037 0.144 0.000 0.616 468 A CB -0.792 18.296 19.000 0.145 0.000 0.832 468 A HN 0.363 nan 8.150 nan 0.000 0.443 469 M N -0.193 119.460 119.600 0.087 0.000 2.143 469 M HA -0.201 4.278 4.480 -0.002 0.000 0.258 469 M C 2.047 178.332 176.300 -0.026 0.000 1.071 469 M CA 2.115 57.428 55.300 0.022 0.000 1.088 469 M CB -0.344 32.257 32.600 0.002 0.000 1.360 469 M HN 0.500 nan 8.290 nan 0.000 0.404 470 K N -1.402 118.963 120.400 -0.059 0.000 2.362 470 K HA -0.145 4.174 4.320 -0.002 0.000 0.200 470 K C 0.248 176.604 176.600 -0.407 0.000 1.046 470 K CA 1.111 57.254 56.287 -0.241 0.000 0.952 470 K CB 0.148 32.461 32.500 -0.311 0.000 0.753 470 K HN 0.425 nan 8.250 nan 0.000 0.466 471 Y N 0.364 120.657 120.300 -0.013 0.000 2.707 471 Y HA 0.229 4.778 4.550 -0.002 0.000 0.249 471 Y C -0.399 175.492 175.900 -0.015 0.000 1.166 471 Y CA -0.812 57.277 58.100 -0.018 0.000 1.184 471 Y CB 0.647 39.093 38.460 -0.024 0.000 1.240 471 Y HN 0.022 nan 8.280 nan 0.000 0.547 472 N N 1.332 120.079 118.700 0.079 0.000 2.699 472 N HA -0.224 4.515 4.740 -0.002 0.000 0.256 472 N C 0.238 175.786 175.510 0.065 0.000 0.993 472 N CA 0.839 53.917 53.050 0.048 0.000 0.759 472 N CB -1.135 37.366 38.487 0.024 0.000 0.906 472 N HN 0.526 nan 8.380 nan 0.000 0.541 473 L N -0.885 120.388 121.223 0.084 0.000 2.592 473 L HA 0.114 4.453 4.340 -0.002 0.000 0.227 473 L C 1.919 178.822 176.870 0.055 0.000 1.127 473 L CA 0.561 55.439 54.840 0.063 0.000 0.884 473 L CB -0.222 41.874 42.059 0.063 0.000 1.065 473 L HN 0.547 nan 8.230 nan 0.000 0.457 474 G N 1.256 110.093 108.800 0.062 0.000 2.660 474 G HA2 -0.374 3.584 3.960 -0.002 0.000 0.321 474 G HA3 -0.374 3.584 3.960 -0.002 0.000 0.321 474 G C 0.585 175.557 174.900 0.120 0.000 1.246 474 G CA 0.507 45.648 45.100 0.068 0.000 1.000 474 G HN 0.215 nan 8.290 nan 0.000 0.550 475 L N 1.364 122.637 121.223 0.083 0.000 2.653 475 L HA 0.250 4.588 4.340 -0.002 0.000 0.232 475 L C 0.753 177.613 176.870 -0.017 0.000 1.169 475 L CA 0.073 54.946 54.840 0.055 0.000 0.951 475 L CB 0.116 42.199 42.059 0.041 0.000 1.181 475 L HN 0.358 nan 8.230 nan 0.000 0.460 476 D N 1.065 121.462 120.400 -0.005 0.000 2.801 476 D HA 0.065 4.704 4.640 -0.002 0.000 0.232 476 D C 1.413 177.673 176.300 -0.067 0.000 1.128 476 D CA 0.132 54.111 54.000 -0.036 0.000 1.003 476 D CB 0.217 41.004 40.800 -0.021 0.000 1.110 476 D HN 0.224 nan 8.370 nan 0.000 0.477 477 L N 0.710 121.856 121.223 -0.128 0.000 2.042 477 L HA -0.182 4.156 4.340 -0.002 0.000 0.210 477 L C 2.576 179.375 176.870 -0.118 0.000 1.076 477 L CA 0.973 55.707 54.840 -0.176 0.000 0.749 477 L CB -0.341 41.505 42.059 -0.354 0.000 0.893 477 L HN 0.292 nan 8.230 nan 0.000 0.432 478 R N 0.267 120.698 120.500 -0.116 0.000 2.119 478 R HA -0.246 4.092 4.340 -0.002 0.000 0.246 478 R C 2.260 178.575 176.300 0.025 0.000 1.146 478 R CA 2.355 58.412 56.100 -0.072 0.000 0.962 478 R CB -0.478 29.703 30.300 -0.198 0.000 0.863 478 R HN 0.419 nan 8.270 nan 0.000 0.442 479 T N -2.230 112.298 114.554 -0.042 0.000 3.088 479 T HA 0.198 4.547 4.350 -0.002 0.000 0.259 479 T C 1.723 176.400 174.700 -0.038 0.000 1.122 479 T CA 0.628 62.705 62.100 -0.038 0.000 1.095 479 T CB 0.092 68.896 68.868 -0.106 0.000 0.930 479 T HN 0.390 nan 8.240 nan 0.000 0.508 480 A N 1.411 124.212 122.820 -0.031 0.000 1.897 480 A HA 0.444 4.762 4.320 -0.002 0.000 0.215 480 A C 2.815 180.382 177.584 -0.029 0.000 1.181 480 A CA 1.541 53.564 52.037 -0.023 0.000 0.620 480 A CB -1.412 17.587 19.000 -0.002 0.000 0.821 480 A HN 0.724 nan 8.150 nan 0.000 0.443 481 A N -1.001 121.798 122.820 -0.035 0.000 1.851 481 A HA -0.144 4.175 4.320 -0.002 0.000 0.216 481 A C 2.089 179.610 177.584 -0.106 0.000 1.195 481 A CA 1.726 53.722 52.037 -0.068 0.000 0.622 481 A CB -1.044 17.905 19.000 -0.085 0.000 0.831 481 A HN 0.567 nan 8.150 nan 0.000 0.444 482 Y N -0.300 119.920 120.300 -0.133 0.000 2.165 482 Y HA -0.201 4.348 4.550 -0.002 0.000 0.286 482 Y C 2.657 178.408 175.900 -0.248 0.000 1.155 482 Y CA 1.580 59.553 58.100 -0.213 0.000 1.164 482 Y CB -0.598 37.701 38.460 -0.268 0.000 0.978 482 Y HN 0.101 nan 8.280 nan 0.000 0.513 483 V N 0.525 120.391 119.914 -0.079 0.000 2.332 483 V HA -0.337 3.782 4.120 -0.002 0.000 0.248 483 V C 1.953 177.989 176.094 -0.097 0.000 1.055 483 V CA 2.081 64.289 62.300 -0.153 0.000 1.038 483 V CB -0.530 31.179 31.823 -0.189 0.000 0.651 483 V HN 0.501 nan 8.190 nan 0.000 0.450 484 N N 0.530 119.198 118.700 -0.054 0.000 2.080 484 N HA -0.107 4.632 4.740 -0.002 0.000 0.189 484 N C 1.965 177.475 175.510 -0.001 0.000 1.036 484 N CA 1.704 54.745 53.050 -0.015 0.000 0.846 484 N CB -0.670 37.813 38.487 -0.006 0.000 1.015 484 N HN 0.462 nan 8.380 nan 0.000 0.423 485 A N 1.496 124.301 122.820 -0.024 0.000 1.917 485 A HA -0.134 4.185 4.320 -0.002 0.000 0.219 485 A C 2.314 179.943 177.584 0.074 0.000 1.182 485 A CA 1.201 53.258 52.037 0.033 0.000 0.633 485 A CB -0.738 18.257 19.000 -0.010 0.000 0.819 485 A HN 0.260 nan 8.150 nan 0.000 0.448 486 I N -1.443 119.115 120.570 -0.020 0.000 2.500 486 I HA -0.162 4.006 4.170 -0.002 0.000 0.252 486 I C 2.508 178.672 176.117 0.078 0.000 1.142 486 I CA 1.410 62.703 61.300 -0.012 0.000 1.451 486 I CB -0.292 37.543 38.000 -0.275 0.000 1.093 486 I HN 0.490 nan 8.210 nan 0.000 0.430 487 E N 1.338 121.560 120.200 0.037 0.000 2.072 487 E HA -0.214 4.135 4.350 -0.002 0.000 0.191 487 E C 2.126 178.832 176.600 0.177 0.000 0.985 487 E CA 1.217 57.668 56.400 0.085 0.000 0.801 487 E CB 0.223 29.949 29.700 0.042 0.000 0.750 487 E HN 0.341 nan 8.360 nan 0.000 0.452 488 K N -0.136 120.349 120.400 0.142 0.000 1.984 488 K HA -0.104 4.215 4.320 -0.002 0.000 0.209 488 K C 2.132 178.845 176.600 0.188 0.000 1.046 488 K CA 1.449 57.829 56.287 0.154 0.000 0.934 488 K CB -0.208 32.369 32.500 0.129 0.000 0.717 488 K HN 0.014 nan 8.250 nan 0.000 0.438 489 V N 1.329 121.352 119.914 0.182 0.000 2.453 489 V HA -0.252 3.866 4.120 -0.002 0.000 0.252 489 V C 1.973 178.229 176.094 0.270 0.000 1.068 489 V CA 1.714 64.092 62.300 0.130 0.000 1.070 489 V CB -0.545 31.357 31.823 0.131 0.000 0.664 489 V HN 0.253 nan 8.190 nan 0.000 0.461 490 F N 1.075 121.117 119.950 0.154 0.000 2.163 490 F HA -0.081 4.444 4.527 -0.002 0.000 0.297 490 F C 2.588 178.489 175.800 0.169 0.000 1.094 490 F CA 1.864 59.958 58.000 0.158 0.000 1.290 490 F CB -0.241 38.811 39.000 0.087 0.000 1.017 490 F HN -0.080 nan 8.300 nan 0.000 0.483 491 R N 0.081 120.710 120.500 0.214 0.000 2.120 491 R HA -0.123 4.215 4.340 -0.002 0.000 0.234 491 R C 1.914 178.220 176.300 0.010 0.000 1.123 491 R CA 1.722 57.879 56.100 0.094 0.000 0.975 491 R CB -0.422 29.975 30.300 0.161 0.000 0.866 491 R HN 0.320 nan 8.270 nan 0.000 0.446 492 V N -0.073 119.877 119.914 0.061 0.000 2.270 492 V HA -0.246 3.872 4.120 -0.002 0.000 0.245 492 V C 1.865 177.930 176.094 -0.047 0.000 1.043 492 V CA 1.734 64.051 62.300 0.029 0.000 1.014 492 V CB -0.806 31.073 31.823 0.094 0.000 0.645 492 V HN 0.299 nan 8.190 nan 0.000 0.447 493 Y N 0.820 121.054 120.300 -0.109 0.000 2.165 493 Y HA -0.237 4.312 4.550 -0.002 0.000 0.286 493 Y C 2.630 178.403 175.900 -0.211 0.000 1.155 493 Y CA 2.149 60.167 58.100 -0.137 0.000 1.164 493 Y CB -0.580 37.784 38.460 -0.160 0.000 0.978 493 Y HN 0.306 nan 8.280 nan 0.000 0.513 494 N N 0.295 118.853 118.700 -0.235 0.000 2.025 494 N HA -0.236 4.503 4.740 -0.002 0.000 0.194 494 N C 1.529 176.984 175.510 -0.091 0.000 1.044 494 N CA 1.622 54.511 53.050 -0.268 0.000 0.851 494 N CB -0.140 38.078 38.487 -0.448 0.000 1.036 494 N HN 0.427 nan 8.380 nan 0.000 0.422 495 E N -0.333 119.830 120.200 -0.061 0.000 2.347 495 E HA -0.016 4.332 4.350 -0.002 0.000 0.196 495 E C 1.087 177.681 176.600 -0.010 0.000 1.008 495 E CA 0.416 56.806 56.400 -0.017 0.000 0.852 495 E CB 0.082 29.783 29.700 0.002 0.000 0.783 495 E HN 0.420 nan 8.360 nan 0.000 0.505 496 A N 0.215 123.022 122.820 -0.021 0.000 2.302 496 A HA 0.297 4.616 4.320 -0.002 0.000 0.219 496 A C 1.499 179.091 177.584 0.013 0.000 1.243 496 A CA 0.560 52.589 52.037 -0.013 0.000 0.856 496 A CB -0.466 18.508 19.000 -0.043 0.000 0.893 496 A HN 0.268 nan 8.150 nan 0.000 0.491 497 G N -1.368 107.443 108.800 0.017 0.000 2.198 497 G HA2 -0.207 3.752 3.960 -0.002 0.000 0.260 497 G HA3 -0.207 3.752 3.960 -0.002 0.000 0.260 497 G C 0.924 175.856 174.900 0.053 0.000 1.025 497 G CA 0.471 45.592 45.100 0.035 0.000 0.769 497 G HN 1.262 nan 8.290 nan 0.000 0.507 498 V N -1.972 117.977 119.914 0.058 0.000 0.676 498 V HA -0.364 3.754 4.120 -0.002 0.000 0.092 498 V C 1.485 177.645 176.094 0.109 0.000 1.006 498 V CA 3.496 65.865 62.300 0.115 0.000 3.145 498 V CB -1.590 30.300 31.823 0.111 0.000 0.316 498 V HN 1.830 nan 8.190 nan 0.000 0.284 499 T N 0.187 114.799 114.554 0.097 0.000 2.865 499 T HA 0.660 5.009 4.350 -0.002 0.000 0.294 499 T C -1.131 173.647 174.700 0.131 0.000 1.119 499 T CA -0.104 62.062 62.100 0.110 0.000 1.007 499 T CB 1.515 70.377 68.868 -0.011 0.000 1.225 499 T HN 0.808 nan 8.240 nan 0.000 0.515 500 F N 2.027 121.988 119.950 0.018 0.000 2.566 500 F HA 0.516 5.042 4.527 -0.002 0.000 0.349 500 F C 0.673 176.484 175.800 0.017 0.000 1.245 500 F CA -0.922 57.087 58.000 0.015 0.000 1.169 500 F CB -0.957 38.050 39.000 0.011 0.000 1.470 500 F HN 0.239 nan 8.300 nan 0.000 0.634 501 T N 0.000 114.520 114.554 -0.057 0.000 3.816 501 T HA 0.000 4.349 4.350 -0.002 0.000 0.228 501 T CA 0.000 62.038 62.100 -0.103 0.000 1.349 501 T CB 0.000 68.842 68.868 -0.044 0.000 0.612 501 T HN 0.000 nan 8.240 nan 0.000 0.658