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 1hwy_1_B DATA FIRST_RESID 1 DATA SEQUENCE ADREDDPNFF KMVEGFFDRG ASIVEDKLVE DLKTRQTQEQ KRNRVRGILR DATA SEQUENCE IIKPCNHVLS LSFPIRRDDG SWEVIEGYRA QHSHQRTPCK GGIRYSTDVS DATA SEQUENCE VDEVKALASL MTYKCAVVDV PFGGAKAGVK INPKNYTDED LEKITRRFTM DATA SEQUENCE ELAKKGFIGP GVDVPAPNMS TGEREMSWIA DTYASTIGHY DINAHACVTG DATA SEQUENCE KPISQGGIHG RISATGRGVF HGIENFIENA SYMSILGMTP GFGDKTFAVQ DATA SEQUENCE GFGNVGLHSM RYLHRFGAKC VAVGESDGSI WNPDGIDPKE LEDFKLQHGT DATA SEQUENCE ILGFPKAKIY EGSILEVDCD ILIPAASEKQ LTKSNAPRVK AKIIAEGANG DATA SEQUENCE PTTPQADKIF LERNIMVIPD LYLNAGGVTV SYFQILKNLN HVSYGRLTFK DATA SEQUENCE YERDSNYHLL MSVQESLERK FGKHGGTIPI VPTAEFQDRI SGASEKDIVH DATA SEQUENCE SGLAYTMERS ARQIMRTAMK YNLGLDLRTA AYVNAIEKVF RVYNEAGVTF DATA SEQUENCE T VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.584 177.584 -0.000 0.000 1.274 1 A CA 0.000 52.035 52.037 -0.003 0.000 0.836 1 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 2 D N 1.956 122.355 120.400 -0.001 0.000 2.396 2 D HA 0.070 4.706 4.640 -0.007 0.000 0.255 2 D C 1.486 177.785 176.300 -0.001 0.000 1.224 2 D CA 0.714 54.714 54.000 0.001 0.000 0.894 2 D CB -0.228 40.574 40.800 0.003 0.000 0.939 2 D HN 0.530 nan 8.370 nan 0.000 0.506 3 R N -0.240 120.259 120.500 -0.000 0.000 3.682 3 R HA -0.256 4.080 4.340 -0.007 0.000 0.519 3 R C 0.314 176.612 176.300 -0.002 0.000 0.241 3 R CA 1.053 57.153 56.100 -0.001 0.000 1.619 3 R CB -1.630 28.669 30.300 -0.002 0.000 0.923 3 R HN 0.276 nan 8.270 nan 0.000 0.598 4 E N 3.171 123.369 120.200 -0.004 0.000 2.328 4 E HA 0.102 4.448 4.350 -0.007 0.000 0.265 4 E C -0.303 176.292 176.600 -0.008 0.000 1.057 4 E CA 0.658 57.054 56.400 -0.007 0.000 0.916 4 E CB -0.049 29.646 29.700 -0.009 0.000 0.993 4 E HN 0.460 nan 8.360 nan 0.000 0.446 5 D N 3.086 123.482 120.400 -0.007 0.000 2.826 5 D HA -0.120 4.516 4.640 -0.007 0.000 0.200 5 D C -1.388 174.913 176.300 0.002 0.000 1.010 5 D CA 0.196 54.193 54.000 -0.006 0.000 0.832 5 D CB -0.623 40.170 40.800 -0.012 0.000 0.953 5 D HN 0.351 nan 8.370 nan 0.000 0.432 6 D N 1.349 121.751 120.400 0.004 0.000 2.621 6 D HA 0.327 4.963 4.640 -0.007 0.000 0.274 6 D C -2.469 173.840 176.300 0.015 0.000 1.215 6 D CA -1.189 52.815 54.000 0.008 0.000 0.810 6 D CB 0.783 41.585 40.800 0.003 0.000 1.248 6 D HN 0.111 nan 8.370 nan 0.000 0.517 7 P HA 0.186 nan 4.420 nan 0.000 0.272 7 P C 0.025 177.365 177.300 0.067 0.000 1.230 7 P CA -0.502 62.614 63.100 0.027 0.000 0.788 7 P CB 0.536 32.239 31.700 0.005 0.000 0.949 8 N N 1.856 120.594 118.700 0.063 0.000 2.406 8 N HA -0.025 4.711 4.740 -0.007 0.000 0.265 8 N C 0.810 176.423 175.510 0.173 0.000 1.203 8 N CA -0.108 53.008 53.050 0.111 0.000 0.945 8 N CB -0.076 38.462 38.487 0.087 0.000 1.165 8 N HN 0.414 nan 8.380 nan 0.000 0.485 9 F N 3.906 123.879 119.950 0.040 0.000 2.141 9 F HA -0.323 4.200 4.527 -0.006 0.000 0.300 9 F C 1.491 177.338 175.800 0.078 0.000 1.079 9 F CA 1.246 59.279 58.000 0.055 0.000 1.264 9 F CB -0.064 38.984 39.000 0.081 0.000 1.011 9 F HN 0.582 nan 8.300 nan 0.000 0.487 10 F N 1.131 121.056 119.950 -0.042 0.000 2.163 10 F HA -0.103 4.420 4.527 -0.006 0.000 0.297 10 F C 2.194 177.933 175.800 -0.101 0.000 1.094 10 F CA 1.604 59.528 58.000 -0.126 0.000 1.290 10 F CB -0.480 38.487 39.000 -0.056 0.000 1.017 10 F HN -0.237 nan 8.300 nan 0.000 0.483 11 K N -0.202 120.149 120.400 -0.082 0.000 2.148 11 K HA -0.185 4.131 4.320 -0.007 0.000 0.204 11 K C 2.134 178.559 176.600 -0.292 0.000 1.050 11 K CA 1.516 57.697 56.287 -0.176 0.000 0.942 11 K CB -0.266 32.208 32.500 -0.043 0.000 0.724 11 K HN 0.386 nan 8.250 nan 0.000 0.446 12 M N 0.884 120.317 119.600 -0.278 0.000 2.126 12 M HA -0.210 4.266 4.480 -0.007 0.000 0.259 12 M C 1.952 177.783 176.300 -0.783 0.000 1.073 12 M CA 1.780 56.791 55.300 -0.482 0.000 1.103 12 M CB -0.144 32.298 32.600 -0.263 0.000 1.284 12 M HN -0.085 nan 8.290 nan 0.000 0.420 13 V N 0.672 120.286 119.914 -0.499 0.000 2.380 13 V HA -0.306 3.810 4.120 -0.007 0.000 0.251 13 V C 2.224 178.199 176.094 -0.199 0.000 1.063 13 V CA 2.389 64.582 62.300 -0.178 0.000 1.055 13 V CB -1.123 30.627 31.823 -0.123 0.000 0.657 13 V HN 0.604 nan 8.190 nan 0.000 0.455 14 E N 0.115 120.068 120.200 -0.412 0.000 2.077 14 E HA -0.166 4.180 4.350 -0.007 0.000 0.193 14 E C 2.318 178.819 176.600 -0.165 0.000 0.989 14 E CA 1.274 57.471 56.400 -0.340 0.000 0.800 14 E CB -0.435 28.979 29.700 -0.475 0.000 0.746 14 E HN 0.624 nan 8.360 nan 0.000 0.452 15 G N 0.315 108.944 108.800 -0.286 0.000 2.453 15 G HA2 -0.263 3.693 3.960 -0.007 0.000 0.215 15 G HA3 -0.263 3.693 3.960 -0.007 0.000 0.215 15 G C 1.323 176.092 174.900 -0.218 0.000 1.201 15 G CA 0.742 45.692 45.100 -0.251 0.000 0.784 15 G HN 0.276 nan 8.290 nan 0.000 0.545 16 F N -0.054 119.705 119.950 -0.317 0.000 2.085 16 F HA -0.191 4.332 4.527 -0.007 0.000 0.299 16 F C 2.357 177.636 175.800 -0.868 0.000 1.096 16 F CA 1.261 58.877 58.000 -0.640 0.000 1.227 16 F CB -0.441 38.054 39.000 -0.841 0.000 0.983 16 F HN 0.174 nan 8.300 nan 0.000 0.482 17 F N 1.621 121.245 119.950 -0.543 0.000 2.091 17 F HA -0.277 4.246 4.527 -0.006 0.000 0.299 17 F C 2.123 177.811 175.800 -0.186 0.000 1.103 17 F CA 1.922 59.773 58.000 -0.249 0.000 1.228 17 F CB -0.545 38.356 39.000 -0.164 0.000 0.984 17 F HN -0.107 nan 8.300 nan 0.000 0.477 18 D N 0.532 120.940 120.400 0.013 0.000 2.104 18 D HA -0.226 4.410 4.640 -0.007 0.000 0.194 18 D C 2.331 178.523 176.300 -0.181 0.000 0.994 18 D CA 1.929 55.894 54.000 -0.058 0.000 0.830 18 D CB -0.552 40.245 40.800 -0.004 0.000 0.959 18 D HN 0.502 nan 8.370 nan 0.000 0.452 19 R N 0.507 120.898 120.500 -0.181 0.000 2.105 19 R HA -0.044 4.292 4.340 -0.007 0.000 0.239 19 R C 2.369 178.535 176.300 -0.223 0.000 1.135 19 R CA 1.603 57.601 56.100 -0.170 0.000 0.967 19 R CB -1.068 29.157 30.300 -0.126 0.000 0.861 19 R HN 0.147 nan 8.270 nan 0.000 0.442 20 G N 1.088 109.716 108.800 -0.285 0.000 2.408 20 G HA2 -0.172 3.784 3.960 -0.007 0.000 0.217 20 G HA3 -0.172 3.784 3.960 -0.007 0.000 0.217 20 G C 1.687 176.365 174.900 -0.371 0.000 1.150 20 G CA 0.582 45.504 45.100 -0.296 0.000 0.776 20 G HN 0.470 nan 8.290 nan 0.000 0.542 21 A N 0.616 123.162 122.820 -0.457 0.000 2.076 21 A HA 0.053 4.369 4.320 -0.007 0.000 0.220 21 A C 2.627 180.050 177.584 -0.269 0.000 1.160 21 A CA 2.164 53.952 52.037 -0.417 0.000 0.653 21 A CB -0.325 18.432 19.000 -0.405 0.000 0.801 21 A HN 0.318 nan 8.150 nan 0.000 0.455 22 S N -0.267 115.294 115.700 -0.231 0.000 2.336 22 S HA 0.018 4.484 4.470 -0.007 0.000 0.216 22 S C 1.665 176.148 174.600 -0.195 0.000 1.032 22 S CA 1.096 59.193 58.200 -0.172 0.000 0.973 22 S CB -0.416 62.704 63.200 -0.133 0.000 0.888 22 S HN 0.558 nan 8.310 nan 0.000 0.455 23 I N 2.189 122.603 120.570 -0.259 0.000 2.800 23 I HA -0.127 4.039 4.170 -0.007 0.000 0.266 23 I C 1.828 177.663 176.117 -0.470 0.000 1.249 23 I CA 0.755 61.831 61.300 -0.373 0.000 1.458 23 I CB -0.313 37.384 38.000 -0.504 0.000 1.093 23 I HN 0.253 nan 8.210 nan 0.000 0.466 24 V N -3.462 116.242 119.914 -0.349 0.000 3.219 24 V HA 0.068 4.184 4.120 -0.007 0.000 0.240 24 V C 2.070 178.042 176.094 -0.203 0.000 1.222 24 V CA 0.432 62.566 62.300 -0.276 0.000 1.181 24 V CB -0.360 31.287 31.823 -0.294 0.000 0.941 24 V HN 0.300 nan 8.190 nan 0.000 0.471 25 E N 1.245 121.318 120.200 -0.212 0.000 2.257 25 E HA -0.434 3.912 4.350 -0.007 0.000 0.229 25 E C 1.848 178.365 176.600 -0.139 0.000 1.089 25 E CA 2.774 59.063 56.400 -0.184 0.000 0.947 25 E CB -0.404 29.217 29.700 -0.132 0.000 0.808 25 E HN 0.712 nan 8.360 nan 0.000 0.471 26 D N -0.029 120.318 120.400 -0.088 0.000 2.120 26 D HA -0.221 4.415 4.640 -0.007 0.000 0.191 26 D C 1.933 178.206 176.300 -0.044 0.000 0.994 26 D CA 1.668 55.640 54.000 -0.047 0.000 0.838 26 D CB -0.318 40.474 40.800 -0.014 0.000 0.976 26 D HN 0.222 nan 8.370 nan 0.000 0.447 27 K N 0.602 120.986 120.400 -0.027 0.000 2.160 27 K HA -0.166 4.150 4.320 -0.007 0.000 0.206 27 K C 2.455 179.022 176.600 -0.055 0.000 1.047 27 K CA 0.755 57.035 56.287 -0.013 0.000 0.930 27 K CB -0.199 32.321 32.500 0.034 0.000 0.720 27 K HN 0.146 nan 8.250 nan 0.000 0.450 28 L N 0.368 121.502 121.223 -0.147 0.000 2.017 28 L HA -0.195 4.141 4.340 -0.007 0.000 0.208 28 L C 2.404 179.204 176.870 -0.116 0.000 1.073 28 L CA 1.064 55.747 54.840 -0.261 0.000 0.745 28 L CB -0.493 41.198 42.059 -0.614 0.000 0.894 28 L HN 0.028 nan 8.230 nan 0.000 0.432 29 V N -0.180 119.679 119.914 -0.091 0.000 2.407 29 V HA -0.277 3.839 4.120 -0.007 0.000 0.248 29 V C 2.409 178.509 176.094 0.009 0.000 1.055 29 V CA 1.861 64.151 62.300 -0.017 0.000 1.049 29 V CB -0.599 31.212 31.823 -0.021 0.000 0.662 29 V HN 0.525 nan 8.190 nan 0.000 0.455 30 E N 0.819 121.018 120.200 -0.002 0.000 1.996 30 E HA -0.279 4.067 4.350 -0.007 0.000 0.197 30 E C 1.926 178.542 176.600 0.028 0.000 1.002 30 E CA 1.893 58.301 56.400 0.012 0.000 0.840 30 E CB -0.253 29.452 29.700 0.009 0.000 0.786 30 E HN 0.576 nan 8.360 nan 0.000 0.469 31 D N 0.944 121.364 120.400 0.032 0.000 2.157 31 D HA -0.208 4.428 4.640 -0.007 0.000 0.191 31 D C 0.973 177.314 176.300 0.068 0.000 1.004 31 D CA 0.586 54.617 54.000 0.050 0.000 0.854 31 D CB -0.742 40.095 40.800 0.062 0.000 0.936 31 D HN 0.168 nan 8.370 nan 0.000 0.446 32 L N 1.075 122.351 121.223 0.088 0.000 2.667 32 L HA -0.069 4.267 4.340 -0.007 0.000 0.278 32 L C 0.645 177.558 176.870 0.072 0.000 1.217 32 L CA 0.544 55.449 54.840 0.109 0.000 0.935 32 L CB 0.331 42.469 42.059 0.133 0.000 1.193 32 L HN -0.191 nan 8.230 nan 0.000 0.493 33 K N 2.254 122.693 120.400 0.064 0.000 2.402 33 K HA 0.139 4.455 4.320 -0.007 0.000 0.204 33 K C 0.234 176.859 176.600 0.042 0.000 1.056 33 K CA 0.585 56.900 56.287 0.047 0.000 1.069 33 K CB -0.119 32.406 32.500 0.040 0.000 0.888 33 K HN 0.829 nan 8.250 nan 0.000 0.546 34 T N 1.306 115.889 114.554 0.049 0.000 2.561 34 T HA -0.059 4.287 4.350 -0.007 0.000 0.245 34 T C 1.160 175.881 174.700 0.035 0.000 1.071 34 T CA -0.005 62.120 62.100 0.042 0.000 1.368 34 T CB 0.109 69.005 68.868 0.048 0.000 1.061 34 T HN 0.066 nan 8.240 nan 0.000 0.511 35 R N 3.032 123.550 120.500 0.029 0.000 2.888 35 R HA -0.276 4.060 4.340 -0.007 0.000 0.406 35 R C 1.173 177.488 176.300 0.024 0.000 0.618 35 R CA 2.130 58.245 56.100 0.025 0.000 0.883 35 R CB -1.315 28.998 30.300 0.022 0.000 0.605 35 R HN 1.036 nan 8.270 nan 0.000 0.392 36 Q N 1.782 121.596 119.800 0.022 0.000 2.520 36 Q HA 0.069 4.406 4.340 -0.007 0.000 0.320 36 Q C 0.098 176.113 176.000 0.024 0.000 1.104 36 Q CA 0.831 56.647 55.803 0.021 0.000 1.062 36 Q CB 0.394 29.144 28.738 0.020 0.000 1.005 36 Q HN 0.534 nan 8.270 nan 0.000 0.390 37 T N 1.382 115.950 114.554 0.023 0.000 2.661 37 T HA 0.252 4.598 4.350 -0.007 0.000 0.274 37 T C -1.270 173.442 174.700 0.021 0.000 2.041 37 T CA 0.236 62.351 62.100 0.024 0.000 0.941 37 T CB 0.752 69.638 68.868 0.030 0.000 2.190 37 T HN 0.771 nan 8.240 nan 0.000 0.426 38 Q N -0.084 119.728 119.800 0.021 0.000 1.534 38 Q HA 0.447 4.784 4.340 -0.007 0.000 0.144 38 Q C -0.149 175.862 176.000 0.018 0.000 0.430 38 Q CA -0.497 55.316 55.803 0.017 0.000 0.749 38 Q CB 0.219 28.965 28.738 0.015 0.000 0.769 38 Q HN 0.421 nan 8.270 nan 0.000 0.165 39 E N 0.385 120.595 120.200 0.017 0.000 2.651 39 E HA 0.185 4.531 4.350 -0.007 0.000 0.208 39 E C 0.661 177.274 176.600 0.021 0.000 0.997 39 E CA -0.013 56.397 56.400 0.016 0.000 1.020 39 E CB 0.966 30.672 29.700 0.011 0.000 1.052 39 E HN 0.251 nan 8.360 nan 0.000 0.465 40 Q N 1.183 120.998 119.800 0.025 0.000 2.119 40 Q HA -0.029 4.307 4.340 -0.007 0.000 0.201 40 Q C 1.714 177.738 176.000 0.040 0.000 0.972 40 Q CA 1.297 57.118 55.803 0.030 0.000 0.847 40 Q CB 0.133 28.889 28.738 0.029 0.000 0.903 40 Q HN 0.114 nan 8.270 nan 0.000 0.433 41 K N -0.396 120.029 120.400 0.041 0.000 2.074 41 K HA -0.186 4.130 4.320 -0.007 0.000 0.209 41 K C 2.135 178.766 176.600 0.053 0.000 1.048 41 K CA 1.400 57.720 56.287 0.054 0.000 0.926 41 K CB -0.094 32.433 32.500 0.045 0.000 0.713 41 K HN 0.143 nan 8.250 nan 0.000 0.444 42 R N 0.622 121.141 120.500 0.032 0.000 2.082 42 R HA -0.100 4.236 4.340 -0.007 0.000 0.234 42 R C 2.034 178.354 176.300 0.032 0.000 1.136 42 R CA 1.527 57.639 56.100 0.019 0.000 0.935 42 R CB -0.537 29.768 30.300 0.008 0.000 0.842 42 R HN 0.352 nan 8.270 nan 0.000 0.430 43 N N 0.684 119.405 118.700 0.035 0.000 2.094 43 N HA -0.229 4.507 4.740 -0.007 0.000 0.191 43 N C 1.874 177.419 175.510 0.059 0.000 1.023 43 N CA 1.118 54.192 53.050 0.039 0.000 0.857 43 N CB -0.322 38.185 38.487 0.033 0.000 1.013 43 N HN 0.290 nan 8.380 nan 0.000 0.426 44 R N 1.265 121.809 120.500 0.074 0.000 2.070 44 R HA -0.064 4.272 4.340 -0.007 0.000 0.232 44 R C 2.090 178.488 176.300 0.163 0.000 1.138 44 R CA 1.251 57.414 56.100 0.104 0.000 0.936 44 R CB -0.350 30.015 30.300 0.109 0.000 0.839 44 R HN -0.062 nan 8.270 nan 0.000 0.429 45 V N 1.558 121.576 119.914 0.173 0.000 2.660 45 V HA -0.242 3.874 4.120 -0.007 0.000 0.257 45 V C 2.399 178.567 176.094 0.123 0.000 1.088 45 V CA 1.641 64.049 62.300 0.181 0.000 1.106 45 V CB -0.582 31.238 31.823 -0.004 0.000 0.686 45 V HN 0.331 nan 8.190 nan 0.000 0.481 46 R N 0.107 120.658 120.500 0.086 0.000 2.140 46 R HA 0.092 4.429 4.340 -0.007 0.000 0.213 46 R C 2.373 178.719 176.300 0.078 0.000 1.059 46 R CA 1.129 57.267 56.100 0.064 0.000 1.000 46 R CB -1.045 29.277 30.300 0.036 0.000 0.910 46 R HN 0.534 nan 8.270 nan 0.000 0.455 47 G N 1.280 110.129 108.800 0.081 0.000 2.414 47 G HA2 -0.166 3.790 3.960 -0.007 0.000 0.215 47 G HA3 -0.166 3.790 3.960 -0.007 0.000 0.215 47 G C 1.611 176.548 174.900 0.062 0.000 1.188 47 G CA 0.336 45.472 45.100 0.060 0.000 0.783 47 G HN 0.171 nan 8.290 nan 0.000 0.537 48 I N 0.702 121.337 120.570 0.108 0.000 2.145 48 I HA -0.216 3.950 4.170 -0.007 0.000 0.244 48 I C 2.646 178.802 176.117 0.064 0.000 1.075 48 I CA 1.001 62.350 61.300 0.083 0.000 1.332 48 I CB -0.292 37.832 38.000 0.205 0.000 1.033 48 I HN 0.117 nan 8.210 nan 0.000 0.410 49 L N 0.055 121.391 121.223 0.188 0.000 2.362 49 L HA -0.162 4.174 4.340 -0.007 0.000 0.219 49 L C 2.677 179.618 176.870 0.118 0.000 1.134 49 L CA 0.904 55.894 54.840 0.250 0.000 0.807 49 L CB -0.553 41.686 42.059 0.301 0.000 0.927 49 L HN 0.275 nan 8.230 nan 0.000 0.447 50 R N 0.702 121.232 120.500 0.050 0.000 2.100 50 R HA -0.034 4.302 4.340 -0.007 0.000 0.220 50 R C 2.240 178.503 176.300 -0.061 0.000 1.091 50 R CA 0.862 56.964 56.100 0.004 0.000 0.986 50 R CB 0.031 30.342 30.300 0.017 0.000 0.888 50 R HN 0.279 nan 8.270 nan 0.000 0.444 51 I N 0.613 121.129 120.570 -0.089 0.000 2.546 51 I HA -0.221 3.945 4.170 -0.007 0.000 0.255 51 I C 1.882 177.844 176.117 -0.259 0.000 1.163 51 I CA 0.954 62.168 61.300 -0.143 0.000 1.457 51 I CB 0.012 37.938 38.000 -0.124 0.000 1.092 51 I HN 0.219 nan 8.210 nan 0.000 0.434 52 I N 0.437 120.807 120.570 -0.332 0.000 2.277 52 I HA -0.222 3.944 4.170 -0.007 0.000 0.243 52 I C 2.423 178.403 176.117 -0.227 0.000 1.094 52 I CA 1.010 62.092 61.300 -0.363 0.000 1.393 52 I CB -0.362 37.485 38.000 -0.255 0.000 1.078 52 I HN 0.053 nan 8.210 nan 0.000 0.417 53 K N 0.959 121.164 120.400 -0.326 0.000 2.032 53 K HA -0.159 4.157 4.320 -0.007 0.000 0.218 53 K C -1.524 175.130 176.600 0.090 0.000 1.054 53 K CA 1.305 57.442 56.287 -0.250 0.000 0.941 53 K CB -1.529 30.809 32.500 -0.270 0.000 0.720 53 K HN 0.314 nan 8.250 nan 0.000 0.449 54 P HA 0.042 nan 4.420 nan 0.000 0.274 54 P C -0.535 176.598 177.300 -0.279 0.000 1.237 54 P CA -0.097 63.024 63.100 0.034 0.000 0.793 54 P CB 0.818 32.494 31.700 -0.039 0.000 0.977 55 C N 2.829 121.980 119.300 -0.249 0.000 2.593 55 C HA 0.092 4.548 4.460 -0.007 0.000 0.409 55 C C 2.256 177.081 174.990 -0.275 0.000 1.304 55 C CA -0.234 58.597 59.018 -0.312 0.000 2.007 55 C CB -1.090 26.557 27.740 -0.155 0.000 2.614 55 C HN 0.595 nan 8.230 nan 0.000 0.585 56 N N 1.095 119.611 118.700 -0.307 0.000 2.051 56 N HA -0.033 4.703 4.740 -0.007 0.000 0.192 56 N C 0.362 175.628 175.510 -0.407 0.000 1.049 56 N CA 1.312 54.141 53.050 -0.367 0.000 0.845 56 N CB -0.115 38.104 38.487 -0.446 0.000 1.031 56 N HN 0.734 nan 8.380 nan 0.000 0.425 57 H N -0.901 118.199 119.070 0.049 0.000 2.600 57 H HA 0.532 5.084 4.556 -0.007 0.000 0.357 57 H C -0.937 174.566 175.328 0.292 0.000 1.106 57 H CA -0.641 55.535 56.048 0.213 0.000 1.193 57 H CB 2.239 32.185 29.762 0.307 0.000 1.594 57 H HN -0.227 nan 8.280 nan 0.000 0.526 58 V N 4.162 124.261 119.914 0.308 0.000 2.569 58 V HA 0.138 4.254 4.120 -0.007 0.000 0.301 58 V C -0.589 175.506 176.094 0.001 0.000 1.044 58 V CA -0.694 61.706 62.300 0.166 0.000 0.874 58 V CB 2.386 34.250 31.823 0.070 0.000 1.002 58 V HN 0.436 nan 8.190 nan 0.000 0.424 59 L N 4.651 125.679 121.223 -0.325 0.000 2.307 59 L HA 0.774 5.110 4.340 -0.007 0.000 0.284 59 L C 0.049 176.779 176.870 -0.234 0.000 1.023 59 L CA 0.530 55.066 54.840 -0.507 0.000 0.810 59 L CB 2.084 43.330 42.059 -1.356 0.000 1.231 59 L HN 0.659 nan 8.230 nan 0.000 0.423 60 S N 5.963 121.568 115.700 -0.158 0.000 2.566 60 S HA 0.697 5.163 4.470 -0.007 0.000 0.324 60 S C -0.605 173.855 174.600 -0.234 0.000 1.081 60 S CA -0.574 57.486 58.200 -0.233 0.000 1.105 60 S CB 0.867 64.022 63.200 -0.076 0.000 0.981 60 S HN 0.398 nan 8.310 nan 0.000 0.464 61 L N 1.930 122.999 121.223 -0.256 0.000 2.358 61 L HA 0.834 5.170 4.340 -0.007 0.000 0.268 61 L C 0.417 177.203 176.870 -0.139 0.000 1.032 61 L CA -0.271 54.525 54.840 -0.073 0.000 0.805 61 L CB 1.393 43.557 42.059 0.174 0.000 1.253 61 L HN 0.680 nan 8.230 nan 0.000 0.452 62 S N 1.071 116.754 115.700 -0.027 0.000 2.652 62 S HA 0.766 5.232 4.470 -0.007 0.000 0.273 62 S C -1.346 173.260 174.600 0.011 0.000 1.172 62 S CA -0.594 57.527 58.200 -0.131 0.000 1.009 62 S CB 0.270 63.410 63.200 -0.100 0.000 1.094 62 S HN 0.480 nan 8.310 nan 0.000 0.471 63 F N 2.462 122.398 119.950 -0.023 0.000 2.631 63 F HA 0.900 5.423 4.527 -0.007 0.000 0.308 63 F C -3.105 172.719 175.800 0.041 0.000 1.097 63 F CA -2.221 55.785 58.000 0.010 0.000 0.952 63 F CB 1.100 40.117 39.000 0.029 0.000 1.307 63 F HN 0.316 nan 8.300 nan 0.000 0.450 64 P HA 0.630 nan 4.420 nan 0.000 0.284 64 P C -1.194 176.383 177.300 0.461 0.000 1.258 64 P CA -0.262 63.034 63.100 0.327 0.000 0.824 64 P CB 2.435 34.304 31.700 0.282 0.000 1.038 65 I N -2.412 118.391 120.570 0.388 0.000 2.752 65 I HA 0.562 4.728 4.170 -0.007 0.000 0.295 65 I C -0.561 175.573 176.117 0.028 0.000 1.219 65 I CA -1.338 60.105 61.300 0.238 0.000 1.030 65 I CB 2.621 40.716 38.000 0.158 0.000 1.259 65 I HN 0.101 nan 8.210 nan 0.000 0.423 66 R N 3.963 124.271 120.500 -0.321 0.000 2.235 66 R HA 0.407 4.743 4.340 -0.007 0.000 0.338 66 R C -0.248 175.829 176.300 -0.372 0.000 1.087 66 R CA -0.810 54.823 56.100 -0.779 0.000 0.948 66 R CB 0.527 30.052 30.300 -1.292 0.000 1.099 66 R HN 0.576 nan 8.270 nan 0.000 0.483 67 R N 2.218 122.573 120.500 -0.242 0.000 2.619 67 R HA -0.120 4.216 4.340 -0.007 0.000 0.268 67 R C 0.649 176.854 176.300 -0.157 0.000 0.990 67 R CA 0.316 56.341 56.100 -0.124 0.000 1.092 67 R CB 0.356 30.598 30.300 -0.096 0.000 0.935 67 R HN 0.668 nan 8.270 nan 0.000 0.415 68 D N 1.305 121.645 120.400 -0.100 0.000 2.192 68 D HA -0.186 4.450 4.640 -0.007 0.000 0.189 68 D C 0.186 176.423 176.300 -0.106 0.000 1.007 68 D CA 1.730 55.674 54.000 -0.094 0.000 0.859 68 D CB -0.083 40.682 40.800 -0.059 0.000 0.936 68 D HN 0.600 nan 8.370 nan 0.000 0.447 69 D N -0.335 120.004 120.400 -0.100 0.000 2.435 69 D HA 0.167 4.804 4.640 -0.007 0.000 0.230 69 D C 1.487 177.713 176.300 -0.123 0.000 1.215 69 D CA 0.422 54.366 54.000 -0.092 0.000 0.947 69 D CB 0.497 41.252 40.800 -0.074 0.000 1.048 69 D HN 0.200 nan 8.370 nan 0.000 0.512 70 G N 4.157 112.870 108.800 -0.145 0.000 3.410 70 G HA2 -0.477 3.479 3.960 -0.007 0.000 0.391 70 G HA3 -0.477 3.479 3.960 -0.007 0.000 0.391 70 G C 0.673 175.390 174.900 -0.306 0.000 2.137 70 G CA 1.746 46.730 45.100 -0.194 0.000 2.420 70 G HN 1.086 nan 8.290 nan 0.000 0.917 71 S N 0.400 115.991 115.700 -0.183 0.000 3.129 71 S HA 0.021 4.487 4.470 -0.007 0.000 0.371 71 S C 0.045 174.517 174.600 -0.213 0.000 1.196 71 S CA 0.663 58.786 58.200 -0.128 0.000 0.989 71 S CB 0.005 63.169 63.200 -0.060 0.000 0.695 71 S HN 0.484 nan 8.310 nan 0.000 0.499 72 W N 1.748 123.052 121.300 0.006 0.000 2.251 72 W HA 0.527 5.183 4.660 -0.006 0.000 0.329 72 W C 0.864 177.388 176.519 0.009 0.000 1.234 72 W CA -0.315 57.037 57.345 0.011 0.000 1.228 72 W CB 0.765 30.230 29.460 0.008 0.000 1.135 72 W HN 0.780 nan 8.180 nan 0.000 0.576 73 E N 1.928 122.304 120.200 0.293 0.000 2.287 73 E HA 0.273 4.619 4.350 -0.007 0.000 0.274 73 E C -1.576 175.093 176.600 0.116 0.000 0.896 73 E CA -0.526 55.969 56.400 0.159 0.000 0.788 73 E CB 1.725 31.491 29.700 0.109 0.000 1.244 73 E HN 0.163 nan 8.360 nan 0.000 0.408 74 V N 5.625 125.569 119.914 0.051 0.000 2.686 74 V HA 0.297 4.413 4.120 -0.007 0.000 0.295 74 V C 0.423 176.423 176.094 -0.157 0.000 1.055 74 V CA 0.198 62.474 62.300 -0.040 0.000 1.050 74 V CB 0.900 32.701 31.823 -0.035 0.000 0.984 74 V HN 0.589 nan 8.190 nan 0.000 0.482 75 I N 3.578 123.925 120.570 -0.373 0.000 2.689 75 I HA 0.461 4.627 4.170 -0.007 0.000 0.299 75 I C -0.133 175.636 176.117 -0.579 0.000 1.059 75 I CA -0.700 60.276 61.300 -0.540 0.000 1.055 75 I CB 2.361 39.864 38.000 -0.828 0.000 1.243 75 I HN 0.589 nan 8.210 nan 0.000 0.425 76 E N 2.808 122.756 120.200 -0.420 0.000 2.191 76 E HA 0.615 4.961 4.350 -0.007 0.000 0.278 76 E C -0.361 175.995 176.600 -0.408 0.000 0.972 76 E CA -0.472 55.712 56.400 -0.360 0.000 0.804 76 E CB 2.323 31.931 29.700 -0.154 0.000 1.110 76 E HN 0.804 nan 8.360 nan 0.000 0.394 77 G N 1.974 110.484 108.800 -0.483 0.000 2.696 77 G HA2 0.571 4.527 3.960 -0.007 0.000 0.295 77 G HA3 0.571 4.527 3.960 -0.007 0.000 0.295 77 G C -1.809 172.817 174.900 -0.457 0.000 1.398 77 G CA -0.398 44.536 45.100 -0.276 0.000 0.920 77 G HN 0.356 nan 8.290 nan 0.000 0.492 78 Y N -0.560 119.856 120.300 0.195 0.000 2.562 78 Y HA 0.798 5.344 4.550 -0.007 0.000 0.345 78 Y C 0.015 176.037 175.900 0.204 0.000 1.045 78 Y CA -1.145 57.035 58.100 0.133 0.000 1.028 78 Y CB 3.040 41.542 38.460 0.071 0.000 1.297 78 Y HN 0.634 nan 8.280 nan 0.000 0.463 79 R N 1.558 122.194 120.500 0.228 0.000 2.605 79 R HA 0.798 5.134 4.340 -0.007 0.000 0.291 79 R C -1.995 174.434 176.300 0.215 0.000 1.226 79 R CA -0.350 55.880 56.100 0.215 0.000 0.981 79 R CB 0.836 31.223 30.300 0.145 0.000 1.215 79 R HN 0.806 nan 8.270 nan 0.000 0.428 80 A N 3.856 126.822 122.820 0.243 0.000 2.274 80 A HA 0.490 4.806 4.320 -0.007 0.000 0.309 80 A C -0.735 177.017 177.584 0.279 0.000 1.226 80 A CA -0.527 51.655 52.037 0.240 0.000 0.853 80 A CB 0.838 19.926 19.000 0.147 0.000 1.146 80 A HN 0.750 nan 8.150 nan 0.000 0.518 81 Q N 1.334 121.335 119.800 0.335 0.000 2.431 81 Q HA 0.200 4.536 4.340 -0.007 0.000 0.249 81 Q C 0.371 176.478 176.000 0.178 0.000 1.025 81 Q CA -0.295 55.673 55.803 0.275 0.000 0.835 81 Q CB 1.025 29.954 28.738 0.318 0.000 1.207 81 Q HN 1.010 nan 8.270 nan 0.000 0.490 82 H N 1.497 120.597 119.070 0.050 0.000 2.299 82 H HA 0.034 4.586 4.556 -0.007 0.000 0.302 82 H C 0.223 175.493 175.328 -0.097 0.000 1.078 82 H CA 1.441 57.477 56.048 -0.020 0.000 1.323 82 H CB 0.657 30.399 29.762 -0.032 0.000 1.381 82 H HN 0.412 nan 8.280 nan 0.000 0.498 83 S N -1.982 113.750 115.700 0.053 0.000 2.618 83 S HA 0.313 4.780 4.470 -0.007 0.000 0.277 83 S C -0.798 173.821 174.600 0.032 0.000 1.138 83 S CA -0.818 57.351 58.200 -0.051 0.000 0.844 83 S CB 1.174 64.496 63.200 0.204 0.000 1.127 83 S HN 0.521 nan 8.310 nan 0.000 0.474 84 H N 1.515 120.610 119.070 0.040 0.000 3.233 84 H HA 0.156 4.708 4.556 -0.007 0.000 0.263 84 H C 1.530 176.814 175.328 -0.074 0.000 1.168 84 H CA 0.554 56.596 56.048 -0.011 0.000 1.159 84 H CB 0.113 29.862 29.762 -0.022 0.000 1.593 84 H HN 0.654 nan 8.280 nan 0.000 0.580 85 Q N 0.793 120.564 119.800 -0.049 0.000 2.344 85 Q HA -0.158 4.178 4.340 -0.007 0.000 0.212 85 Q C 0.367 176.331 176.000 -0.060 0.000 0.991 85 Q CA 1.391 57.072 55.803 -0.203 0.000 0.897 85 Q CB 0.007 28.558 28.738 -0.312 0.000 0.915 85 Q HN -0.088 nan 8.270 nan 0.000 0.438 86 R N -0.219 120.299 120.500 0.031 0.000 2.538 86 R HA 0.273 4.609 4.340 -0.007 0.000 0.292 86 R C 0.289 176.654 176.300 0.109 0.000 1.008 86 R CA 0.281 56.419 56.100 0.063 0.000 0.896 86 R CB 1.271 31.615 30.300 0.073 0.000 1.187 86 R HN 0.285 nan 8.270 nan 0.000 0.440 87 T N -0.021 114.587 114.554 0.090 0.000 2.590 87 T HA 0.112 4.458 4.350 -0.007 0.000 0.257 87 T C -1.366 173.361 174.700 0.044 0.000 1.080 87 T CA 0.249 62.380 62.100 0.050 0.000 1.180 87 T CB -0.900 67.963 68.868 -0.009 0.000 0.865 87 T HN 0.404 nan 8.240 nan 0.000 0.403 88 P HA 0.233 nan 4.420 nan 0.000 0.254 88 P C -0.300 176.928 177.300 -0.119 0.000 1.186 88 P CA -0.443 62.593 63.100 -0.108 0.000 0.868 88 P CB -0.540 31.027 31.700 -0.222 0.000 0.856 89 C N 4.984 124.241 119.300 -0.072 0.000 2.657 89 C HA 0.316 4.772 4.460 -0.007 0.000 0.404 89 C C 0.919 175.837 174.990 -0.119 0.000 1.291 89 C CA -0.038 58.984 59.018 0.006 0.000 2.218 89 C CB -0.255 27.529 27.740 0.072 0.000 2.687 89 C HN 0.488 nan 8.230 nan 0.000 0.634 90 K N 0.437 120.812 120.400 -0.042 0.000 2.498 90 K HA 0.679 4.996 4.320 -0.007 0.000 0.254 90 K C -0.489 176.121 176.600 0.017 0.000 0.933 90 K CA -0.188 56.053 56.287 -0.076 0.000 0.806 90 K CB 2.408 34.861 32.500 -0.079 0.000 1.301 90 K HN 1.035 nan 8.250 nan 0.000 0.432 91 G N 0.400 109.209 108.800 0.015 0.000 2.442 91 G HA2 0.419 4.375 3.960 -0.007 0.000 0.296 91 G HA3 0.419 4.375 3.960 -0.007 0.000 0.296 91 G C -0.898 174.034 174.900 0.053 0.000 1.564 91 G CA -0.671 44.458 45.100 0.048 0.000 0.828 91 G HN 0.641 nan 8.290 nan 0.000 0.571 92 G N -0.959 107.878 108.800 0.062 0.000 2.562 92 G HA2 0.554 4.510 3.960 -0.007 0.000 0.275 92 G HA3 0.554 4.510 3.960 -0.007 0.000 0.275 92 G C -0.091 174.877 174.900 0.112 0.000 1.196 92 G CA -0.709 44.428 45.100 0.063 0.000 0.908 92 G HN 0.710 nan 8.290 nan 0.000 0.524 93 I N 0.725 121.363 120.570 0.113 0.000 2.328 93 I HA 0.279 4.445 4.170 -0.007 0.000 0.287 93 I C 0.530 176.743 176.117 0.161 0.000 1.012 93 I CA -0.524 60.901 61.300 0.207 0.000 1.195 93 I CB 1.287 39.453 38.000 0.277 0.000 1.350 93 I HN 0.376 nan 8.210 nan 0.000 0.464 94 R N 6.001 126.632 120.500 0.218 0.000 2.254 94 R HA 0.291 4.627 4.340 -0.007 0.000 0.318 94 R C -1.537 174.982 176.300 0.366 0.000 1.031 94 R CA -0.346 55.878 56.100 0.207 0.000 0.905 94 R CB 0.661 31.056 30.300 0.159 0.000 1.050 94 R HN 0.353 nan 8.270 nan 0.000 0.456 95 Y N 3.065 123.376 120.300 0.019 0.000 2.491 95 Y HA 0.299 4.845 4.550 -0.006 0.000 0.334 95 Y C -0.282 175.621 175.900 0.005 0.000 0.969 95 Y CA -0.804 57.289 58.100 -0.011 0.000 1.241 95 Y CB 1.312 39.766 38.460 -0.009 0.000 1.105 95 Y HN 0.702 nan 8.280 nan 0.000 0.503 96 S N -0.952 114.817 115.700 0.115 0.000 2.543 96 S HA 0.195 4.661 4.470 -0.007 0.000 0.274 96 S C 0.518 175.139 174.600 0.035 0.000 1.149 96 S CA -0.321 57.925 58.200 0.076 0.000 0.866 96 S CB 1.168 64.412 63.200 0.073 0.000 1.111 96 S HN 0.512 nan 8.310 nan 0.000 0.457 97 T N -1.663 112.911 114.554 0.034 0.000 3.051 97 T HA 0.027 4.373 4.350 -0.007 0.000 0.269 97 T C 0.484 175.195 174.700 0.019 0.000 1.127 97 T CA 1.550 63.664 62.100 0.023 0.000 1.107 97 T CB -0.709 68.178 68.868 0.031 0.000 0.898 97 T HN 0.559 nan 8.240 nan 0.000 0.517 98 D N 1.508 121.921 120.400 0.020 0.000 2.349 98 D HA 0.138 4.774 4.640 -0.007 0.000 0.224 98 D C 1.030 177.334 176.300 0.006 0.000 1.029 98 D CA 0.145 54.150 54.000 0.008 0.000 0.879 98 D CB 0.087 40.887 40.800 -0.000 0.000 0.906 98 D HN 0.596 nan 8.370 nan 0.000 0.528 99 V N -0.834 119.091 119.914 0.018 0.000 3.096 99 V HA 0.559 4.675 4.120 -0.007 0.000 0.306 99 V C 0.241 176.296 176.094 -0.065 0.000 1.088 99 V CA -0.524 61.782 62.300 0.009 0.000 1.129 99 V CB 1.195 33.052 31.823 0.057 0.000 1.014 99 V HN 0.157 nan 8.190 nan 0.000 0.486 100 S N 0.948 116.531 115.700 -0.195 0.000 2.611 100 S HA 0.356 4.822 4.470 -0.007 0.000 0.270 100 S C -0.018 174.235 174.600 -0.577 0.000 1.131 100 S CA 0.033 58.006 58.200 -0.378 0.000 0.826 100 S CB 1.008 64.116 63.200 -0.154 0.000 1.095 100 S HN 1.272 nan 8.310 nan 0.000 0.461 101 V N 1.023 120.483 119.914 -0.758 0.000 2.392 101 V HA -0.163 3.953 4.120 -0.007 0.000 0.249 101 V C 1.892 177.855 176.094 -0.219 0.000 1.059 101 V CA 2.516 64.496 62.300 -0.533 0.000 1.051 101 V CB -0.735 30.907 31.823 -0.301 0.000 0.658 101 V HN 0.959 nan 8.190 nan 0.000 0.455 102 D N -1.150 119.174 120.400 -0.127 0.000 2.149 102 D HA -0.153 4.483 4.640 -0.007 0.000 0.201 102 D C 2.066 178.441 176.300 0.124 0.000 0.972 102 D CA 1.247 55.245 54.000 -0.005 0.000 0.835 102 D CB 0.127 40.962 40.800 0.059 0.000 0.966 102 D HN 0.603 nan 8.370 nan 0.000 0.476 103 E N 0.861 121.145 120.200 0.139 0.000 2.031 103 E HA -0.143 4.203 4.350 -0.007 0.000 0.193 103 E C 2.269 179.037 176.600 0.279 0.000 0.994 103 E CA 0.806 57.411 56.400 0.341 0.000 0.800 103 E CB 0.147 29.956 29.700 0.180 0.000 0.752 103 E HN -0.008 nan 8.360 nan 0.000 0.447 104 V N 1.463 121.445 119.914 0.112 0.000 2.287 104 V HA -0.276 3.840 4.120 -0.007 0.000 0.248 104 V C 2.396 178.556 176.094 0.110 0.000 1.053 104 V CA 2.136 64.505 62.300 0.115 0.000 1.027 104 V CB -0.462 31.409 31.823 0.079 0.000 0.646 104 V HN 0.250 nan 8.190 nan 0.000 0.447 105 K N 0.017 120.448 120.400 0.052 0.000 2.074 105 K HA -0.214 4.102 4.320 -0.007 0.000 0.209 105 K C 2.255 179.003 176.600 0.247 0.000 1.048 105 K CA 1.710 58.013 56.287 0.027 0.000 0.926 105 K CB -0.442 31.886 32.500 -0.288 0.000 0.713 105 K HN 0.516 nan 8.250 nan 0.000 0.444 106 A N 0.920 123.881 122.820 0.235 0.000 1.840 106 A HA -0.131 4.185 4.320 -0.007 0.000 0.214 106 A C 1.998 179.512 177.584 -0.117 0.000 1.198 106 A CA 1.064 53.088 52.037 -0.020 0.000 0.608 106 A CB -0.644 17.910 19.000 -0.743 0.000 0.839 106 A HN 0.133 nan 8.150 nan 0.000 0.443 107 L N -0.168 121.044 121.223 -0.020 0.000 2.137 107 L HA -0.237 4.099 4.340 -0.007 0.000 0.213 107 L C 2.833 179.741 176.870 0.063 0.000 1.085 107 L CA 1.888 56.794 54.840 0.111 0.000 0.760 107 L CB -0.964 41.231 42.059 0.226 0.000 0.893 107 L HN 0.451 nan 8.230 nan 0.000 0.434 108 A N -1.283 121.580 122.820 0.071 0.000 1.854 108 A HA -0.183 4.133 4.320 -0.007 0.000 0.214 108 A C 2.491 180.019 177.584 -0.094 0.000 1.192 108 A CA 1.856 53.929 52.037 0.061 0.000 0.611 108 A CB -0.999 18.086 19.000 0.141 0.000 0.832 108 A HN 0.526 nan 8.150 nan 0.000 0.442 109 S N 0.337 115.926 115.700 -0.185 0.000 2.359 109 S HA -0.173 4.293 4.470 -0.007 0.000 0.224 109 S C 1.903 176.148 174.600 -0.592 0.000 1.035 109 S CA 1.630 59.356 58.200 -0.790 0.000 1.018 109 S CB -0.932 61.972 63.200 -0.494 0.000 0.876 109 S HN 0.415 nan 8.310 nan 0.000 0.448 110 L N 0.092 121.204 121.223 -0.184 0.000 2.189 110 L HA -0.106 4.230 4.340 -0.007 0.000 0.214 110 L C 2.834 179.653 176.870 -0.085 0.000 1.097 110 L CA 1.110 55.934 54.840 -0.026 0.000 0.764 110 L CB -0.518 41.578 42.059 0.061 0.000 0.900 110 L HN 0.388 nan 8.230 nan 0.000 0.436 111 M N -1.063 118.462 119.600 -0.125 0.000 2.156 111 M HA -0.144 4.332 4.480 -0.007 0.000 0.264 111 M C 2.572 178.801 176.300 -0.119 0.000 1.067 111 M CA 2.197 57.453 55.300 -0.074 0.000 1.131 111 M CB -1.337 31.251 32.600 -0.020 0.000 1.368 111 M HN 0.345 nan 8.290 nan 0.000 0.416 112 T N -0.554 113.835 114.554 -0.275 0.000 2.777 112 T HA -0.157 4.189 4.350 -0.007 0.000 0.266 112 T C 1.769 176.347 174.700 -0.204 0.000 1.040 112 T CA 1.286 63.234 62.100 -0.253 0.000 1.141 112 T CB -0.402 68.297 68.868 -0.283 0.000 0.868 112 T HN 0.425 nan 8.240 nan 0.000 0.444 113 Y N 1.011 121.257 120.300 -0.090 0.000 2.337 113 Y HA 0.207 4.754 4.550 -0.006 0.000 0.293 113 Y C 2.760 178.579 175.900 -0.135 0.000 1.123 113 Y CA 0.824 58.847 58.100 -0.128 0.000 1.201 113 Y CB -0.148 38.147 38.460 -0.276 0.000 1.011 113 Y HN 0.189 nan 8.280 nan 0.000 0.545 114 K N 0.478 120.882 120.400 0.006 0.000 1.991 114 K HA -0.204 4.112 4.320 -0.007 0.000 0.212 114 K C 1.971 178.561 176.600 -0.017 0.000 1.049 114 K CA 2.068 58.351 56.287 -0.007 0.000 0.932 114 K CB -0.563 31.931 32.500 -0.011 0.000 0.717 114 K HN 0.313 nan 8.250 nan 0.000 0.441 115 C N 0.643 119.925 119.300 -0.030 0.000 2.410 115 C HA -0.062 4.394 4.460 -0.007 0.000 0.281 115 C C 2.836 177.787 174.990 -0.065 0.000 1.318 115 C CA 0.639 59.619 59.018 -0.064 0.000 1.776 115 C CB -1.180 26.530 27.740 -0.049 0.000 1.942 115 C HN 0.658 nan 8.230 nan 0.000 0.508 116 A N 0.441 123.254 122.820 -0.012 0.000 1.845 116 A HA -0.101 4.215 4.320 -0.007 0.000 0.215 116 A C 2.325 179.907 177.584 -0.004 0.000 1.195 116 A CA 2.063 54.107 52.037 0.012 0.000 0.616 116 A CB -0.956 18.093 19.000 0.082 0.000 0.832 116 A HN 0.312 nan 8.150 nan 0.000 0.443 117 V N -0.137 119.778 119.914 0.002 0.000 2.317 117 V HA -0.242 3.875 4.120 -0.007 0.000 0.251 117 V C 2.127 178.229 176.094 0.014 0.000 1.065 117 V CA 2.178 64.483 62.300 0.009 0.000 1.049 117 V CB -0.518 31.323 31.823 0.031 0.000 0.651 117 V HN 0.375 nan 8.190 nan 0.000 0.450 118 V N -0.433 119.478 119.914 -0.004 0.000 3.514 118 V HA 0.152 4.268 4.120 -0.007 0.000 0.301 118 V C 0.472 176.510 176.094 -0.092 0.000 1.346 118 V CA 0.247 62.530 62.300 -0.028 0.000 1.156 118 V CB -0.778 31.024 31.823 -0.035 0.000 1.029 118 V HN 0.652 nan 8.190 nan 0.000 0.428 119 D N 0.183 120.525 120.400 -0.097 0.000 2.708 119 D HA -0.142 4.494 4.640 -0.007 0.000 0.236 119 D C -0.151 175.990 176.300 -0.266 0.000 1.146 119 D CA 0.645 54.565 54.000 -0.134 0.000 0.662 119 D CB -0.974 39.774 40.800 -0.086 0.000 1.059 119 D HN 0.350 nan 8.370 nan 0.000 0.428 120 V N 1.826 121.516 119.914 -0.373 0.000 2.328 120 V HA 0.255 4.371 4.120 -0.007 0.000 0.278 120 V C -1.487 174.173 176.094 -0.722 0.000 1.021 120 V CA -1.259 60.583 62.300 -0.764 0.000 0.838 120 V CB 1.806 33.238 31.823 -0.651 0.000 0.999 120 V HN -0.028 nan 8.190 nan 0.000 0.447 121 P HA 0.078 nan 4.420 nan 0.000 0.238 121 P C -0.632 176.493 177.300 -0.291 0.000 1.649 121 P CA 0.628 63.455 63.100 -0.456 0.000 0.960 121 P CB -0.596 30.933 31.700 -0.285 0.000 1.911 122 F N -0.430 119.474 119.950 -0.076 0.000 2.588 122 F HA 0.570 5.093 4.527 -0.006 0.000 0.314 122 F C 1.262 177.057 175.800 -0.007 0.000 1.069 122 F CA -1.407 56.578 58.000 -0.026 0.000 0.931 122 F CB 2.120 41.105 39.000 -0.025 0.000 1.260 122 F HN -0.029 nan 8.300 nan 0.000 0.465 123 G N 0.214 109.157 108.800 0.238 0.000 2.547 123 G HA2 0.499 4.455 3.960 -0.007 0.000 0.291 123 G HA3 0.499 4.455 3.960 -0.007 0.000 0.291 123 G C -0.323 174.657 174.900 0.134 0.000 1.211 123 G CA -0.533 44.665 45.100 0.164 0.000 0.950 123 G HN 0.859 nan 8.290 nan 0.000 0.504 124 G N -1.558 107.295 108.800 0.088 0.000 2.451 124 G HA2 0.746 4.702 3.960 -0.007 0.000 0.303 124 G HA3 0.746 4.702 3.960 -0.007 0.000 0.303 124 G C -0.376 174.585 174.900 0.102 0.000 1.166 124 G CA 0.402 45.527 45.100 0.042 0.000 0.884 124 G HN 1.447 nan 8.290 nan 0.000 0.514 125 A N 0.493 123.366 122.820 0.088 0.000 2.601 125 A HA 0.855 5.171 4.320 -0.007 0.000 0.291 125 A C -1.068 176.587 177.584 0.119 0.000 1.075 125 A CA -0.720 51.394 52.037 0.128 0.000 0.671 125 A CB 2.183 21.253 19.000 0.117 0.000 1.277 125 A HN 0.854 nan 8.150 nan 0.000 0.417 126 K N -0.678 119.815 120.400 0.155 0.000 2.562 126 K HA 0.780 5.096 4.320 -0.007 0.000 0.267 126 K C -1.092 175.633 176.600 0.209 0.000 0.938 126 K CA 0.508 56.891 56.287 0.160 0.000 0.840 126 K CB 2.089 34.677 32.500 0.148 0.000 1.390 126 K HN 1.796 nan 8.250 nan 0.000 0.428 127 A N 0.984 123.946 122.820 0.236 0.000 2.384 127 A HA 0.924 5.240 4.320 -0.007 0.000 0.312 127 A C -0.771 177.006 177.584 0.321 0.000 1.113 127 A CA -0.410 51.829 52.037 0.336 0.000 0.779 127 A CB 1.828 21.084 19.000 0.427 0.000 1.307 127 A HN 0.774 nan 8.150 nan 0.000 0.436 128 G N 0.013 109.024 108.800 0.352 0.000 2.413 128 G HA2 0.544 4.500 3.960 -0.007 0.000 0.285 128 G HA3 0.544 4.500 3.960 -0.007 0.000 0.285 128 G C -1.226 173.724 174.900 0.084 0.000 1.337 128 G CA -0.256 44.984 45.100 0.233 0.000 1.324 128 G HN 0.836 nan 8.290 nan 0.000 0.611 129 V N 2.249 122.066 119.914 -0.163 0.000 2.644 129 V HA 0.448 4.565 4.120 -0.007 0.000 0.295 129 V C 0.674 176.608 176.094 -0.266 0.000 1.053 129 V CA -0.672 61.333 62.300 -0.492 0.000 0.987 129 V CB 2.012 33.207 31.823 -1.047 0.000 1.006 129 V HN 0.606 nan 8.190 nan 0.000 0.472 130 K N 4.830 125.091 120.400 -0.231 0.000 2.778 130 K HA 0.378 4.694 4.320 -0.007 0.000 0.238 130 K C -0.573 175.938 176.600 -0.149 0.000 1.233 130 K CA -0.044 56.176 56.287 -0.111 0.000 1.195 130 K CB -0.079 32.412 32.500 -0.015 0.000 1.743 130 K HN 0.727 nan 8.250 nan 0.000 0.418 131 I N -2.415 118.033 120.570 -0.204 0.000 3.206 131 I HA 0.418 4.584 4.170 -0.007 0.000 0.313 131 I C -0.795 175.319 176.117 -0.006 0.000 1.103 131 I CA -1.176 60.032 61.300 -0.154 0.000 0.985 131 I CB 2.014 39.716 38.000 -0.498 0.000 1.240 131 I HN 0.012 nan 8.210 nan 0.000 0.464 132 N N 2.688 121.474 118.700 0.143 0.000 2.706 132 N HA 0.379 5.115 4.740 -0.007 0.000 0.240 132 N C -2.202 173.454 175.510 0.244 0.000 1.039 132 N CA -1.711 51.435 53.050 0.160 0.000 0.888 132 N CB 1.431 40.001 38.487 0.138 0.000 1.128 132 N HN 0.370 nan 8.380 nan 0.000 0.512 133 P HA -0.209 nan 4.420 nan 0.000 0.220 133 P C 0.164 177.604 177.300 0.233 0.000 1.142 133 P CA 1.418 64.662 63.100 0.240 0.000 0.801 133 P CB 0.151 31.986 31.700 0.224 0.000 0.764 134 K N -1.989 118.519 120.400 0.180 0.000 2.426 134 K HA 0.092 4.409 4.320 -0.007 0.000 0.193 134 K C 1.076 177.730 176.600 0.090 0.000 1.028 134 K CA 0.451 56.811 56.287 0.122 0.000 1.047 134 K CB -0.173 32.379 32.500 0.086 0.000 0.821 134 K HN 0.163 nan 8.250 nan 0.000 0.513 135 N N 0.116 118.881 118.700 0.107 0.000 2.415 135 N HA 0.009 4.746 4.740 -0.007 0.000 0.174 135 N C -0.173 175.192 175.510 -0.243 0.000 1.048 135 N CA 0.531 53.520 53.050 -0.102 0.000 0.895 135 N CB 0.211 38.560 38.487 -0.230 0.000 1.036 135 N HN 0.100 nan 8.380 nan 0.000 0.449 136 Y N 1.065 121.374 120.300 0.015 0.000 2.335 136 Y HA 0.251 4.800 4.550 -0.001 0.000 0.323 136 Y C 1.482 177.396 175.900 0.024 0.000 1.224 136 Y CA -1.293 56.812 58.100 0.009 0.000 1.241 136 Y CB 0.326 38.790 38.460 0.006 0.000 1.235 136 Y HN -0.160 nan 8.280 nan 0.000 0.492 137 T N -2.862 111.770 114.554 0.130 0.000 2.766 137 T HA 0.047 4.393 4.350 -0.007 0.000 0.295 137 T C 0.728 175.502 174.700 0.124 0.000 1.024 137 T CA -0.340 61.814 62.100 0.090 0.000 1.018 137 T CB 0.597 69.491 68.868 0.043 0.000 1.002 137 T HN 0.723 nan 8.240 nan 0.000 0.532 138 D N -0.633 119.836 120.400 0.115 0.000 2.265 138 D HA -0.102 4.534 4.640 -0.007 0.000 0.208 138 D C 1.882 178.236 176.300 0.090 0.000 0.977 138 D CA 0.855 54.950 54.000 0.159 0.000 0.871 138 D CB 0.116 41.014 40.800 0.163 0.000 0.925 138 D HN 0.672 nan 8.370 nan 0.000 0.485 139 E N -0.090 120.126 120.200 0.028 0.000 2.216 139 E HA -0.095 4.251 4.350 -0.007 0.000 0.192 139 E C 1.045 177.597 176.600 -0.080 0.000 0.973 139 E CA 0.393 56.759 56.400 -0.056 0.000 0.851 139 E CB 0.235 29.914 29.700 -0.035 0.000 0.804 139 E HN 0.284 nan 8.360 nan 0.000 0.477 140 D N 1.004 121.407 120.400 0.004 0.000 2.097 140 D HA -0.161 4.475 4.640 -0.007 0.000 0.195 140 D C 2.163 178.451 176.300 -0.021 0.000 0.989 140 D CA 0.872 54.898 54.000 0.043 0.000 0.827 140 D CB -0.357 40.574 40.800 0.219 0.000 0.966 140 D HN 0.202 nan 8.370 nan 0.000 0.456 141 L N 0.682 121.909 121.223 0.006 0.000 2.079 141 L HA -0.171 4.165 4.340 -0.007 0.000 0.210 141 L C 2.441 179.152 176.870 -0.265 0.000 1.081 141 L CA 1.210 56.052 54.840 0.004 0.000 0.752 141 L CB -0.374 41.820 42.059 0.226 0.000 0.896 141 L HN 0.042 nan 8.230 nan 0.000 0.433 142 E N 0.558 120.367 120.200 -0.650 0.000 2.031 142 E HA -0.242 4.105 4.350 -0.007 0.000 0.193 142 E C 2.177 178.482 176.600 -0.493 0.000 0.994 142 E CA 1.243 56.945 56.400 -1.163 0.000 0.800 142 E CB 0.106 29.108 29.700 -1.164 0.000 0.752 142 E HN 0.374 nan 8.360 nan 0.000 0.447 143 K N 0.195 120.427 120.400 -0.279 0.000 2.074 143 K HA -0.188 4.128 4.320 -0.007 0.000 0.209 143 K C 2.208 178.790 176.600 -0.030 0.000 1.048 143 K CA 1.670 57.881 56.287 -0.126 0.000 0.926 143 K CB -0.233 32.224 32.500 -0.072 0.000 0.713 143 K HN 0.266 nan 8.250 nan 0.000 0.444 144 I N 0.802 121.369 120.570 -0.005 0.000 2.202 144 I HA -0.258 3.908 4.170 -0.007 0.000 0.242 144 I C 2.828 179.058 176.117 0.189 0.000 1.091 144 I CA 1.671 63.038 61.300 0.113 0.000 1.368 144 I CB -0.631 37.337 38.000 -0.054 0.000 1.058 144 I HN 0.332 nan 8.210 nan 0.000 0.410 145 T N -0.752 113.915 114.554 0.187 0.000 3.023 145 T HA -0.046 4.300 4.350 -0.007 0.000 0.266 145 T C 1.961 176.817 174.700 0.259 0.000 1.093 145 T CA 0.642 62.966 62.100 0.373 0.000 1.129 145 T CB -0.137 69.073 68.868 0.569 0.000 0.899 145 T HN 0.273 nan 8.240 nan 0.000 0.491 146 R N 0.188 120.736 120.500 0.081 0.000 2.075 146 R HA 0.192 4.528 4.340 -0.007 0.000 0.226 146 R C 2.712 179.004 176.300 -0.012 0.000 1.114 146 R CA 1.026 57.147 56.100 0.035 0.000 0.972 146 R CB -0.294 29.971 30.300 -0.058 0.000 0.869 146 R HN 0.250 nan 8.270 nan 0.000 0.437 147 R N 0.896 121.356 120.500 -0.067 0.000 2.115 147 R HA -0.105 4.231 4.340 -0.007 0.000 0.230 147 R C 1.768 177.801 176.300 -0.444 0.000 1.111 147 R CA 1.245 57.194 56.100 -0.252 0.000 0.976 147 R CB -0.719 29.412 30.300 -0.282 0.000 0.870 147 R HN 0.144 nan 8.270 nan 0.000 0.445 148 F N 0.578 120.281 119.950 -0.411 0.000 2.186 148 F HA -0.056 4.468 4.527 -0.006 0.000 0.299 148 F C 1.667 177.410 175.800 -0.095 0.000 1.090 148 F CA 1.863 59.709 58.000 -0.256 0.000 1.307 148 F CB -0.602 38.479 39.000 0.135 0.000 1.019 148 F HN 0.016 nan 8.300 nan 0.000 0.489 149 T N 0.825 115.352 114.554 -0.044 0.000 2.821 149 T HA -0.160 4.186 4.350 -0.007 0.000 0.267 149 T C 2.100 176.749 174.700 -0.085 0.000 1.046 149 T CA 1.401 63.452 62.100 -0.081 0.000 1.139 149 T CB -0.145 68.758 68.868 0.058 0.000 0.871 149 T HN 0.138 nan 8.240 nan 0.000 0.454 150 M N 1.073 120.615 119.600 -0.097 0.000 2.132 150 M HA -0.006 4.470 4.480 -0.007 0.000 0.263 150 M C 2.269 178.501 176.300 -0.114 0.000 1.065 150 M CA 1.332 56.579 55.300 -0.089 0.000 1.122 150 M CB -0.874 31.661 32.600 -0.109 0.000 1.365 150 M HN 0.171 nan 8.290 nan 0.000 0.411 151 E N 0.371 120.454 120.200 -0.194 0.000 2.047 151 E HA -0.080 4.266 4.350 -0.007 0.000 0.191 151 E C 2.269 178.797 176.600 -0.120 0.000 0.987 151 E CA 1.006 57.312 56.400 -0.158 0.000 0.799 151 E CB -0.510 29.078 29.700 -0.188 0.000 0.752 151 E HN 0.490 nan 8.360 nan 0.000 0.449 152 L N 0.567 121.662 121.223 -0.214 0.000 2.046 152 L HA -0.146 4.190 4.340 -0.007 0.000 0.208 152 L C 2.567 179.447 176.870 0.016 0.000 1.077 152 L CA 1.011 55.767 54.840 -0.140 0.000 0.747 152 L CB -0.625 41.245 42.059 -0.314 0.000 0.896 152 L HN 0.063 nan 8.230 nan 0.000 0.432 153 A N 1.435 124.254 122.820 -0.002 0.000 1.892 153 A HA -0.243 4.073 4.320 -0.007 0.000 0.218 153 A C 2.008 179.631 177.584 0.066 0.000 1.188 153 A CA 2.145 54.230 52.037 0.080 0.000 0.631 153 A CB -0.546 18.522 19.000 0.113 0.000 0.822 153 A HN 0.569 nan 8.150 nan 0.000 0.447 154 K N -1.699 118.721 120.400 0.033 0.000 2.589 154 K HA 0.165 4.482 4.320 -0.007 0.000 0.204 154 K C 0.071 176.706 176.600 0.059 0.000 1.029 154 K CA 0.283 56.588 56.287 0.031 0.000 1.177 154 K CB 0.286 32.789 32.500 0.005 0.000 0.902 154 K HN 0.126 nan 8.250 nan 0.000 0.501 155 K N -0.143 120.327 120.400 0.116 0.000 2.585 155 K HA 0.118 4.434 4.320 -0.007 0.000 0.210 155 K C 0.477 177.210 176.600 0.223 0.000 1.294 155 K CA 0.478 56.887 56.287 0.204 0.000 1.025 155 K CB 1.487 34.142 32.500 0.258 0.000 1.076 155 K HN 0.403 nan 8.250 nan 0.000 0.613 156 G N 1.580 110.421 108.800 0.068 0.000 2.132 156 G HA2 -0.249 3.707 3.960 -0.007 0.000 0.234 156 G HA3 -0.249 3.707 3.960 -0.007 0.000 0.234 156 G C 0.062 174.733 174.900 -0.381 0.000 0.989 156 G CA -0.203 44.792 45.100 -0.175 0.000 0.676 156 G HN 0.204 nan 8.290 nan 0.000 0.522 157 F N 0.262 120.165 119.950 -0.078 0.000 2.837 157 F HA 0.680 5.203 4.527 -0.006 0.000 0.298 157 F C 0.718 176.445 175.800 -0.122 0.000 1.161 157 F CA -0.360 57.589 58.000 -0.085 0.000 1.353 157 F CB 0.519 39.480 39.000 -0.065 0.000 0.951 157 F HN 0.255 nan 8.300 nan 0.000 0.508 158 I N -0.201 120.327 120.570 -0.069 0.000 2.661 158 I HA 0.515 4.681 4.170 -0.007 0.000 0.290 158 I C -1.039 174.919 176.117 -0.265 0.000 1.734 158 I CA -0.165 61.035 61.300 -0.167 0.000 1.018 158 I CB 1.320 39.219 38.000 -0.169 0.000 1.532 158 I HN 0.138 nan 8.210 nan 0.000 0.488 159 G N 5.565 114.119 108.800 -0.410 0.000 2.343 159 G HA2 0.205 4.161 3.960 -0.007 0.000 0.298 159 G HA3 0.205 4.161 3.960 -0.007 0.000 0.298 159 G C -3.107 171.619 174.900 -0.290 0.000 1.644 159 G CA -0.504 44.321 45.100 -0.459 0.000 0.958 159 G HN 0.371 nan 8.290 nan 0.000 0.702 160 P HA -0.065 nan 4.420 nan 0.000 0.219 160 P C 1.643 178.884 177.300 -0.098 0.000 1.144 160 P CA 2.191 65.215 63.100 -0.127 0.000 0.806 160 P CB 0.289 31.971 31.700 -0.030 0.000 0.771 161 G N -2.205 106.544 108.800 -0.085 0.000 2.944 161 G HA2 0.114 4.071 3.960 -0.007 0.000 0.220 161 G HA3 0.114 4.071 3.960 -0.007 0.000 0.220 161 G C 1.108 175.941 174.900 -0.112 0.000 1.100 161 G CA 0.254 45.311 45.100 -0.071 0.000 0.780 161 G HN 0.253 nan 8.290 nan 0.000 0.539 162 V N -2.183 117.637 119.914 -0.156 0.000 2.721 162 V HA 0.361 4.477 4.120 -0.007 0.000 0.236 162 V C 0.064 176.034 176.094 -0.207 0.000 1.116 162 V CA 0.507 62.681 62.300 -0.211 0.000 1.148 162 V CB 0.479 32.149 31.823 -0.255 0.000 0.886 162 V HN 0.023 nan 8.190 nan 0.000 0.490 163 D N -0.502 119.777 120.400 -0.203 0.000 2.990 163 D HA 0.541 5.177 4.640 -0.007 0.000 0.227 163 D C -1.559 174.619 176.300 -0.204 0.000 1.249 163 D CA -0.155 53.743 54.000 -0.171 0.000 0.891 163 D CB 2.723 43.448 40.800 -0.125 0.000 1.647 163 D HN 0.037 nan 8.370 nan 0.000 0.530 164 V N 5.175 124.955 119.914 -0.223 0.000 2.305 164 V HA 0.357 4.473 4.120 -0.007 0.000 0.275 164 V C -2.177 173.823 176.094 -0.157 0.000 1.020 164 V CA -1.527 60.632 62.300 -0.235 0.000 0.811 164 V CB 1.415 33.037 31.823 -0.335 0.000 1.031 164 V HN 0.408 nan 8.190 nan 0.000 0.439 165 P HA 0.483 nan 4.420 nan 0.000 0.271 165 P C -0.289 176.991 177.300 -0.034 0.000 1.233 165 P CA 0.225 63.306 63.100 -0.031 0.000 0.789 165 P CB 0.944 32.645 31.700 0.002 0.000 0.951 166 A N 1.689 124.506 122.820 -0.006 0.000 2.529 166 A HA 0.761 5.077 4.320 -0.007 0.000 0.296 166 A C -2.925 174.649 177.584 -0.016 0.000 1.205 166 A CA -1.576 50.450 52.037 -0.019 0.000 0.671 166 A CB 0.449 19.438 19.000 -0.018 0.000 1.301 166 A HN 0.244 nan 8.150 nan 0.000 0.450 167 P HA 0.538 nan 4.420 nan 0.000 0.276 167 P C -0.423 176.859 177.300 -0.029 0.000 1.252 167 P CA 0.005 63.072 63.100 -0.056 0.000 0.802 167 P CB 0.822 32.473 31.700 -0.082 0.000 1.035 168 N N -1.068 117.612 118.700 -0.035 0.000 3.622 168 N HA 0.312 5.048 4.740 -0.007 0.000 0.352 168 N C -1.241 174.263 175.510 -0.010 0.000 1.559 168 N CA -0.617 52.433 53.050 -0.001 0.000 0.801 168 N CB 0.289 38.802 38.487 0.043 0.000 2.399 168 N HN 0.157 nan 8.380 nan 0.000 0.545 169 M N 1.265 120.879 119.600 0.024 0.000 2.303 169 M HA 0.043 4.519 4.480 -0.007 0.000 0.350 169 M C 0.212 176.527 176.300 0.025 0.000 1.518 169 M CA 0.945 56.263 55.300 0.029 0.000 1.070 169 M CB 0.001 32.631 32.600 0.051 0.000 1.910 169 M HN 0.642 nan 8.290 nan 0.000 0.458 170 S N 1.013 116.717 115.700 0.007 0.000 3.561 170 S HA -0.125 4.341 4.470 -0.007 0.000 0.318 170 S C -0.076 174.455 174.600 -0.116 0.000 1.181 170 S CA 1.191 59.394 58.200 0.006 0.000 0.916 170 S CB -1.019 62.241 63.200 0.100 0.000 0.966 170 S HN 0.968 nan 8.310 nan 0.000 0.550 171 T N -1.782 112.664 114.554 -0.181 0.000 2.909 171 T HA 0.789 5.135 4.350 -0.007 0.000 0.299 171 T C 0.060 174.646 174.700 -0.190 0.000 1.073 171 T CA -0.104 61.815 62.100 -0.302 0.000 0.999 171 T CB 2.079 70.692 68.868 -0.425 0.000 1.098 171 T HN 0.750 nan 8.240 nan 0.000 0.477 172 G N 0.619 109.297 108.800 -0.204 0.000 2.782 172 G HA2 0.509 4.465 3.960 -0.007 0.000 0.304 172 G HA3 0.509 4.465 3.960 -0.007 0.000 0.304 172 G C 0.389 175.167 174.900 -0.202 0.000 1.315 172 G CA -0.233 44.764 45.100 -0.173 0.000 0.791 172 G HN 0.847 nan 8.290 nan 0.000 0.519 173 E N -0.207 119.883 120.200 -0.183 0.000 2.284 173 E HA -0.269 4.077 4.350 -0.007 0.000 0.200 173 E C 1.974 178.404 176.600 -0.282 0.000 1.008 173 E CA 1.408 57.693 56.400 -0.192 0.000 0.829 173 E CB -0.030 29.575 29.700 -0.158 0.000 0.744 173 E HN 0.469 nan 8.360 nan 0.000 0.491 174 R N 1.333 121.603 120.500 -0.384 0.000 2.061 174 R HA -0.152 4.184 4.340 -0.007 0.000 0.230 174 R C 2.279 177.988 176.300 -0.985 0.000 1.140 174 R CA 1.875 57.559 56.100 -0.692 0.000 0.940 174 R CB -0.057 29.814 30.300 -0.714 0.000 0.839 174 R HN 0.216 nan 8.270 nan 0.000 0.429 175 E N 0.679 120.464 120.200 -0.691 0.000 2.153 175 E HA -0.191 4.155 4.350 -0.007 0.000 0.194 175 E C 1.955 178.507 176.600 -0.080 0.000 0.988 175 E CA 0.927 57.174 56.400 -0.254 0.000 0.811 175 E CB -0.272 29.403 29.700 -0.041 0.000 0.746 175 E HN 0.438 nan 8.360 nan 0.000 0.466 176 M N 0.924 120.432 119.600 -0.153 0.000 2.296 176 M HA -0.008 4.468 4.480 -0.007 0.000 0.265 176 M C 2.301 178.570 176.300 -0.052 0.000 1.064 176 M CA 0.947 56.204 55.300 -0.071 0.000 1.109 176 M CB -0.976 31.570 32.600 -0.091 0.000 1.396 176 M HN 0.086 nan 8.290 nan 0.000 0.430 177 S N -0.442 115.171 115.700 -0.144 0.000 2.377 177 S HA -0.089 4.377 4.470 -0.007 0.000 0.223 177 S C 1.692 176.337 174.600 0.075 0.000 1.030 177 S CA 0.593 58.745 58.200 -0.079 0.000 0.970 177 S CB -0.077 63.015 63.200 -0.180 0.000 0.830 177 S HN 0.489 nan 8.310 nan 0.000 0.473 178 W N 1.813 123.137 121.300 0.039 0.000 2.355 178 W HA 0.032 4.689 4.660 -0.005 0.000 0.309 178 W C 2.183 178.737 176.519 0.059 0.000 1.206 178 W CA 0.105 57.481 57.345 0.051 0.000 1.284 178 W CB -1.403 28.095 29.460 0.063 0.000 1.145 178 W HN 0.339 nan 8.180 nan 0.000 0.502 179 I N 0.525 121.278 120.570 0.305 0.000 2.127 179 I HA -0.343 3.823 4.170 -0.007 0.000 0.241 179 I C 2.581 178.792 176.117 0.157 0.000 1.075 179 I CA 1.962 63.382 61.300 0.200 0.000 1.334 179 I CB -1.117 36.969 38.000 0.143 0.000 1.040 179 I HN -0.143 nan 8.210 nan 0.000 0.405 180 A N 0.086 122.979 122.820 0.121 0.000 1.978 180 A HA -0.303 4.013 4.320 -0.007 0.000 0.220 180 A C 1.969 179.613 177.584 0.102 0.000 1.170 180 A CA 2.370 54.468 52.037 0.102 0.000 0.636 180 A CB -0.671 18.386 19.000 0.096 0.000 0.810 180 A HN 0.490 nan 8.150 nan 0.000 0.448 181 D N -1.112 119.367 120.400 0.131 0.000 2.224 181 D HA -0.110 4.526 4.640 -0.007 0.000 0.205 181 D C 2.088 178.435 176.300 0.077 0.000 0.965 181 D CA 1.883 55.949 54.000 0.110 0.000 0.852 181 D CB -0.059 40.831 40.800 0.151 0.000 0.947 181 D HN 0.460 nan 8.370 nan 0.000 0.494 182 T N -2.501 112.112 114.554 0.099 0.000 3.054 182 T HA -0.100 4.246 4.350 -0.007 0.000 0.259 182 T C 1.950 176.670 174.700 0.033 0.000 1.092 182 T CA 0.434 62.567 62.100 0.054 0.000 1.121 182 T CB -0.570 68.330 68.868 0.054 0.000 0.912 182 T HN 0.215 nan 8.240 nan 0.000 0.489 183 Y N 2.078 122.359 120.300 -0.031 0.000 2.130 183 Y HA 0.329 4.875 4.550 -0.007 0.000 0.287 183 Y C 2.699 178.549 175.900 -0.083 0.000 1.124 183 Y CA 1.164 59.231 58.100 -0.056 0.000 1.118 183 Y CB -0.769 37.654 38.460 -0.061 0.000 0.994 183 Y HN 0.257 nan 8.280 nan 0.000 0.497 184 A N -1.107 121.662 122.820 -0.084 0.000 2.121 184 A HA -0.087 4.229 4.320 -0.007 0.000 0.218 184 A C 2.112 179.594 177.584 -0.169 0.000 1.154 184 A CA 1.735 53.631 52.037 -0.234 0.000 0.679 184 A CB -0.746 17.974 19.000 -0.466 0.000 0.795 184 A HN 0.461 nan 8.150 nan 0.000 0.458 185 S N -1.460 114.181 115.700 -0.099 0.000 2.535 185 S HA 0.077 4.543 4.470 -0.007 0.000 0.214 185 S C 1.281 175.837 174.600 -0.072 0.000 0.980 185 S CA 0.779 58.960 58.200 -0.032 0.000 0.907 185 S CB 0.227 63.423 63.200 -0.006 0.000 0.790 185 S HN 0.649 nan 8.310 nan 0.000 0.510 186 T N 2.075 116.541 114.554 -0.146 0.000 2.435 186 T HA 0.337 4.684 4.350 -0.007 0.000 0.177 186 T C 1.759 176.326 174.700 -0.222 0.000 0.716 186 T CA -0.255 61.747 62.100 -0.164 0.000 1.523 186 T CB -0.473 68.308 68.868 -0.144 0.000 2.878 186 T HN 0.070 nan 8.240 nan 0.000 0.405 187 I N 1.391 121.751 120.570 -0.350 0.000 2.127 187 I HA -0.059 4.107 4.170 -0.007 0.000 0.241 187 I C 2.442 178.350 176.117 -0.348 0.000 1.075 187 I CA 1.612 62.707 61.300 -0.341 0.000 1.334 187 I CB -0.960 36.791 38.000 -0.414 0.000 1.040 187 I HN 0.489 nan 8.210 nan 0.000 0.405 188 G N -0.057 108.332 108.800 -0.684 0.000 3.186 188 G HA2 -0.161 3.796 3.960 -0.007 0.000 0.214 188 G HA3 -0.161 3.796 3.960 -0.007 0.000 0.214 188 G C 1.312 176.099 174.900 -0.189 0.000 1.222 188 G CA -0.069 44.819 45.100 -0.354 0.000 0.921 188 G HN 0.493 nan 8.290 nan 0.000 0.504 189 H N -0.403 118.505 119.070 -0.269 0.000 2.456 189 H HA -0.098 4.455 4.556 -0.007 0.000 0.296 189 H C 0.723 175.770 175.328 -0.469 0.000 1.079 189 H CA 1.167 56.988 56.048 -0.379 0.000 1.322 189 H CB 0.302 29.770 29.762 -0.489 0.000 1.388 189 H HN 0.566 nan 8.280 nan 0.000 0.538 190 Y N -0.156 120.129 120.300 -0.026 0.000 2.481 190 Y HA 0.143 4.689 4.550 -0.006 0.000 0.247 190 Y C 0.422 176.304 175.900 -0.030 0.000 1.151 190 Y CA -0.563 57.512 58.100 -0.041 0.000 1.238 190 Y CB 0.668 39.141 38.460 0.021 0.000 1.179 190 Y HN 0.018 nan 8.280 nan 0.000 0.524 191 D N 1.504 121.953 120.400 0.083 0.000 2.371 191 D HA 0.003 4.639 4.640 -0.007 0.000 0.256 191 D C 1.138 177.493 176.300 0.091 0.000 1.193 191 D CA 0.410 54.465 54.000 0.092 0.000 0.881 191 D CB 1.007 41.871 40.800 0.107 0.000 1.143 191 D HN 0.307 nan 8.370 nan 0.000 0.473 192 I N 3.476 124.107 120.570 0.100 0.000 2.830 192 I HA -0.171 3.995 4.170 -0.007 0.000 0.263 192 I C 0.621 176.882 176.117 0.239 0.000 1.230 192 I CA 0.608 61.973 61.300 0.108 0.000 1.480 192 I CB 0.232 38.267 38.000 0.059 0.000 1.095 192 I HN 0.214 nan 8.210 nan 0.000 0.455 193 N N 0.789 119.610 118.700 0.202 0.000 2.328 193 N HA 0.222 4.958 4.740 -0.007 0.000 0.247 193 N C 1.350 176.970 175.510 0.182 0.000 1.165 193 N CA 0.525 53.692 53.050 0.195 0.000 0.873 193 N CB 0.760 39.319 38.487 0.120 0.000 1.125 193 N HN 0.237 nan 8.380 nan 0.000 0.513 194 A N 0.301 123.235 122.820 0.191 0.000 1.958 194 A HA -0.222 4.094 4.320 -0.007 0.000 0.221 194 A C 1.205 178.827 177.584 0.063 0.000 1.178 194 A CA 1.587 53.704 52.037 0.134 0.000 0.642 194 A CB -0.625 18.337 19.000 -0.063 0.000 0.816 194 A HN 0.393 nan 8.150 nan 0.000 0.453 195 H N -1.238 117.900 119.070 0.114 0.000 2.533 195 H HA 0.503 5.055 4.556 -0.007 0.000 0.271 195 H C 1.492 176.821 175.328 0.002 0.000 1.000 195 H CA 0.485 56.572 56.048 0.065 0.000 1.149 195 H CB 0.010 29.799 29.762 0.046 0.000 1.375 195 H HN 0.491 nan 8.280 nan 0.000 0.582 196 A N 0.350 123.211 122.820 0.069 0.000 2.387 196 A HA 0.065 4.381 4.320 -0.007 0.000 0.234 196 A C 2.043 179.568 177.584 -0.098 0.000 1.253 196 A CA 0.262 52.294 52.037 -0.009 0.000 0.894 196 A CB -0.981 18.010 19.000 -0.015 0.000 0.963 196 A HN 0.694 nan 8.150 nan 0.000 0.508 197 C N -2.100 117.101 119.300 -0.166 0.000 2.419 197 C HA 0.321 4.777 4.460 -0.007 0.000 0.283 197 C C 0.997 175.826 174.990 -0.268 0.000 1.373 197 C CA 0.556 59.350 59.018 -0.374 0.000 1.781 197 C CB -1.578 25.672 27.740 -0.818 0.000 1.886 197 C HN 0.350 nan 8.230 nan 0.000 0.520 198 V N 0.570 120.392 119.914 -0.152 0.000 3.114 198 V HA 0.740 4.856 4.120 -0.007 0.000 0.308 198 V C -0.238 175.819 176.094 -0.062 0.000 1.168 198 V CA 0.595 62.834 62.300 -0.101 0.000 1.015 198 V CB 2.654 34.439 31.823 -0.063 0.000 1.050 198 V HN 0.649 nan 8.190 nan 0.000 0.433 199 T N 0.251 114.773 114.554 -0.054 0.000 2.907 199 T HA 0.734 5.080 4.350 -0.007 0.000 0.290 199 T C 0.694 175.370 174.700 -0.040 0.000 1.066 199 T CA -0.018 62.062 62.100 -0.034 0.000 1.012 199 T CB 1.487 70.346 68.868 -0.016 0.000 1.184 199 T HN 2.367 nan 8.240 nan 0.000 0.522 200 G N 0.960 109.735 108.800 -0.042 0.000 2.143 200 G HA2 -0.243 3.714 3.960 -0.007 0.000 0.249 200 G HA3 -0.243 3.714 3.960 -0.007 0.000 0.249 200 G C -0.089 174.764 174.900 -0.079 0.000 0.981 200 G CA 0.487 45.549 45.100 -0.063 0.000 0.665 200 G HN 1.145 nan 8.290 nan 0.000 0.528 201 K N 0.181 120.542 120.400 -0.065 0.000 2.138 201 K HA 0.607 4.923 4.320 -0.007 0.000 0.251 201 K C -2.410 174.138 176.600 -0.086 0.000 1.015 201 K CA -1.643 54.601 56.287 -0.072 0.000 0.917 201 K CB 0.812 33.292 32.500 -0.034 0.000 1.021 201 K HN 0.060 nan 8.250 nan 0.000 0.485 202 P HA -0.077 nan 4.420 nan 0.000 0.270 202 P C 0.698 177.942 177.300 -0.093 0.000 1.227 202 P CA -0.350 62.688 63.100 -0.103 0.000 0.788 202 P CB 0.308 31.950 31.700 -0.097 0.000 0.926 203 I N 0.824 121.323 120.570 -0.118 0.000 2.226 203 I HA -0.186 3.980 4.170 -0.007 0.000 0.245 203 I C 1.989 178.071 176.117 -0.059 0.000 1.100 203 I CA 2.143 63.370 61.300 -0.122 0.000 1.374 203 I CB -1.694 36.185 38.000 -0.201 0.000 1.057 203 I HN 0.372 nan 8.210 nan 0.000 0.413 204 S N 0.351 116.024 115.700 -0.045 0.000 2.507 204 S HA -0.126 4.340 4.470 -0.007 0.000 0.235 204 S C 1.499 176.087 174.600 -0.021 0.000 0.988 204 S CA 0.666 58.853 58.200 -0.022 0.000 0.944 204 S CB -0.174 63.017 63.200 -0.015 0.000 0.762 204 S HN 0.471 nan 8.310 nan 0.000 0.526 205 Q N 0.410 120.195 119.800 -0.025 0.000 2.247 205 Q HA 0.338 4.674 4.340 -0.007 0.000 0.211 205 Q C 1.090 177.079 176.000 -0.019 0.000 0.861 205 Q CA 0.642 56.442 55.803 -0.005 0.000 0.949 205 Q CB 0.840 29.587 28.738 0.014 0.000 1.115 205 Q HN 0.760 nan 8.270 nan 0.000 0.507 206 G N 0.340 109.118 108.800 -0.036 0.000 2.157 206 G HA2 -0.112 3.844 3.960 -0.007 0.000 0.118 206 G HA3 -0.112 3.844 3.960 -0.007 0.000 0.118 206 G C 0.363 175.246 174.900 -0.028 0.000 1.032 206 G CA -0.353 44.724 45.100 -0.039 0.000 0.697 206 G HN 0.480 nan 8.290 nan 0.000 0.495 207 G N -0.823 107.950 108.800 -0.045 0.000 2.535 207 G HA2 0.674 4.630 3.960 -0.007 0.000 0.282 207 G HA3 0.674 4.630 3.960 -0.007 0.000 0.282 207 G C -0.149 174.721 174.900 -0.049 0.000 1.350 207 G CA -0.283 44.781 45.100 -0.059 0.000 1.039 207 G HN 0.977 nan 8.290 nan 0.000 0.509 208 I N -1.457 119.080 120.570 -0.056 0.000 2.686 208 I HA 0.323 4.489 4.170 -0.007 0.000 0.295 208 I C -0.853 175.233 176.117 -0.053 0.000 1.114 208 I CA -1.047 60.253 61.300 -0.001 0.000 1.038 208 I CB 1.978 40.013 38.000 0.059 0.000 1.238 208 I HN 0.504 nan 8.210 nan 0.000 0.420 209 H N 5.459 124.525 119.070 -0.007 0.000 3.026 209 H HA 0.384 4.937 4.556 -0.006 0.000 0.289 209 H C 0.880 176.191 175.328 -0.029 0.000 1.022 209 H CA 1.420 57.459 56.048 -0.016 0.000 1.477 209 H CB 0.589 30.336 29.762 -0.025 0.000 1.510 209 H HN 0.817 nan 8.280 nan 0.000 0.535 210 G N 2.985 111.831 108.800 0.076 0.000 2.175 210 G HA2 -0.235 3.721 3.960 -0.007 0.000 0.182 210 G HA3 -0.235 3.721 3.960 -0.007 0.000 0.182 210 G C 1.596 176.508 174.900 0.021 0.000 1.003 210 G CA -0.081 45.076 45.100 0.094 0.000 0.666 210 G HN 0.535 nan 8.290 nan 0.000 0.506 211 R N 0.078 120.560 120.500 -0.030 0.000 2.093 211 R HA 0.238 4.574 4.340 -0.007 0.000 0.224 211 R C 2.613 178.846 176.300 -0.112 0.000 1.101 211 R CA 1.197 57.259 56.100 -0.063 0.000 0.979 211 R CB -0.299 29.962 30.300 -0.065 0.000 0.877 211 R HN 0.578 nan 8.270 nan 0.000 0.441 212 I N 0.605 121.088 120.570 -0.146 0.000 2.179 212 I HA -0.265 3.901 4.170 -0.007 0.000 0.242 212 I C 2.194 178.052 176.117 -0.432 0.000 1.088 212 I CA 1.759 62.909 61.300 -0.250 0.000 1.357 212 I CB -0.380 37.476 38.000 -0.240 0.000 1.051 212 I HN 0.139 nan 8.210 nan 0.000 0.409 213 S N 1.026 116.506 115.700 -0.367 0.000 2.527 213 S HA 0.131 4.597 4.470 -0.007 0.000 0.222 213 S C 2.113 176.688 174.600 -0.042 0.000 0.985 213 S CA 0.377 58.410 58.200 -0.279 0.000 0.921 213 S CB -0.186 63.122 63.200 0.180 0.000 0.772 213 S HN 0.364 nan 8.310 nan 0.000 0.529 214 A N 2.489 125.267 122.820 -0.070 0.000 1.869 214 A HA -0.152 4.164 4.320 -0.007 0.000 0.218 214 A C 2.420 179.962 177.584 -0.071 0.000 1.203 214 A CA 2.499 54.502 52.037 -0.057 0.000 0.638 214 A CB -1.891 17.070 19.000 -0.065 0.000 0.831 214 A HN 0.555 nan 8.150 nan 0.000 0.450 215 T N -0.499 114.011 114.554 -0.073 0.000 2.788 215 T HA -0.009 4.338 4.350 -0.007 0.000 0.268 215 T C 1.916 176.596 174.700 -0.034 0.000 1.044 215 T CA 1.445 63.508 62.100 -0.062 0.000 1.139 215 T CB -0.611 68.223 68.868 -0.055 0.000 0.867 215 T HN 0.633 nan 8.240 nan 0.000 0.454 216 G N 1.137 109.951 108.800 0.023 0.000 2.414 216 G HA2 -0.210 3.746 3.960 -0.007 0.000 0.215 216 G HA3 -0.210 3.746 3.960 -0.007 0.000 0.215 216 G C 1.560 176.515 174.900 0.093 0.000 1.188 216 G CA 0.487 45.658 45.100 0.118 0.000 0.783 216 G HN 0.380 nan 8.290 nan 0.000 0.537 217 R N 0.276 120.758 120.500 -0.030 0.000 2.127 217 R HA -0.061 4.275 4.340 -0.007 0.000 0.238 217 R C 2.661 178.733 176.300 -0.381 0.000 1.134 217 R CA 1.424 57.195 56.100 -0.548 0.000 0.975 217 R CB -0.474 29.366 30.300 -0.767 0.000 0.865 217 R HN 0.368 nan 8.270 nan 0.000 0.447 218 G N -0.554 108.141 108.800 -0.175 0.000 2.396 218 G HA2 -0.151 3.805 3.960 -0.007 0.000 0.214 218 G HA3 -0.151 3.805 3.960 -0.007 0.000 0.214 218 G C 1.354 176.188 174.900 -0.111 0.000 1.166 218 G CA 0.378 45.411 45.100 -0.111 0.000 0.793 218 G HN 0.185 nan 8.290 nan 0.000 0.533 219 V N 0.554 120.414 119.914 -0.090 0.000 2.332 219 V HA -0.159 3.957 4.120 -0.007 0.000 0.248 219 V C 2.313 178.367 176.094 -0.067 0.000 1.055 219 V CA 1.992 64.243 62.300 -0.081 0.000 1.038 219 V CB -0.548 31.251 31.823 -0.040 0.000 0.651 219 V HN 0.422 nan 8.190 nan 0.000 0.450 220 F N 0.863 120.676 119.950 -0.228 0.000 2.075 220 F HA -0.233 4.290 4.527 -0.007 0.000 0.297 220 F C 2.376 178.074 175.800 -0.170 0.000 1.113 220 F CA 2.340 60.146 58.000 -0.322 0.000 1.218 220 F CB -0.631 38.064 39.000 -0.508 0.000 0.984 220 F HN 0.273 nan 8.300 nan 0.000 0.472 221 H N -0.845 118.160 119.070 -0.109 0.000 2.387 221 H HA -0.076 4.477 4.556 -0.006 0.000 0.299 221 H C 2.471 177.757 175.328 -0.070 0.000 1.090 221 H CA 0.542 56.514 56.048 -0.127 0.000 1.332 221 H CB -0.624 29.145 29.762 0.012 0.000 1.386 221 H HN 0.494 nan 8.280 nan 0.000 0.516 222 G N 0.912 109.746 108.800 0.056 0.000 2.446 222 G HA2 -0.230 3.726 3.960 -0.007 0.000 0.217 222 G HA3 -0.230 3.726 3.960 -0.007 0.000 0.217 222 G C 1.636 176.696 174.900 0.266 0.000 1.168 222 G CA 1.046 46.231 45.100 0.141 0.000 0.771 222 G HN 0.278 nan 8.290 nan 0.000 0.551 223 I N 0.859 121.486 120.570 0.095 0.000 2.113 223 I HA -0.189 3.977 4.170 -0.007 0.000 0.238 223 I C 2.691 178.913 176.117 0.175 0.000 1.070 223 I CA 1.803 63.190 61.300 0.146 0.000 1.332 223 I CB -0.522 37.585 38.000 0.179 0.000 1.044 223 I HN 0.404 nan 8.210 nan 0.000 0.402 224 E N 1.804 122.116 120.200 0.188 0.000 2.065 224 E HA -0.325 4.021 4.350 -0.007 0.000 0.201 224 E C 1.948 178.553 176.600 0.008 0.000 1.016 224 E CA 2.018 58.468 56.400 0.083 0.000 0.818 224 E CB -0.265 29.452 29.700 0.028 0.000 0.749 224 E HN 0.398 nan 8.360 nan 0.000 0.453 225 N N -0.832 117.890 118.700 0.037 0.000 2.322 225 N HA -0.173 4.563 4.740 -0.007 0.000 0.189 225 N C 1.341 176.713 175.510 -0.229 0.000 1.012 225 N CA 1.401 54.403 53.050 -0.080 0.000 0.880 225 N CB -0.142 38.304 38.487 -0.068 0.000 0.967 225 N HN 0.290 nan 8.380 nan 0.000 0.439 226 F N -0.290 119.621 119.950 -0.065 0.000 2.602 226 F HA 0.302 4.825 4.527 -0.006 0.000 0.284 226 F C 1.997 177.742 175.800 -0.092 0.000 1.111 226 F CA -0.314 57.622 58.000 -0.106 0.000 1.405 226 F CB 0.119 39.026 39.000 -0.155 0.000 1.121 226 F HN -0.122 nan 8.300 nan 0.000 0.603 227 I N 0.157 120.734 120.570 0.012 0.000 3.291 227 I HA -0.087 4.079 4.170 -0.007 0.000 0.279 227 I C 0.598 176.614 176.117 -0.168 0.000 1.294 227 I CA 1.157 62.369 61.300 -0.147 0.000 1.428 227 I CB -0.060 37.664 38.000 -0.459 0.000 1.070 227 I HN 0.154 nan 8.210 nan 0.000 0.478 228 E N -0.041 120.094 120.200 -0.109 0.000 2.624 228 E HA 0.104 4.450 4.350 -0.007 0.000 0.210 228 E C -0.301 176.283 176.600 -0.026 0.000 0.997 228 E CA -0.141 56.213 56.400 -0.077 0.000 0.999 228 E CB 0.256 29.917 29.700 -0.065 0.000 1.040 228 E HN 0.157 nan 8.360 nan 0.000 0.469 229 N N 0.692 119.400 118.700 0.012 0.000 2.976 229 N HA 0.240 4.976 4.740 -0.007 0.000 0.255 229 N C 0.558 176.108 175.510 0.067 0.000 1.312 229 N CA 0.010 53.085 53.050 0.042 0.000 0.897 229 N CB 0.588 39.123 38.487 0.080 0.000 1.184 229 N HN 0.130 nan 8.380 nan 0.000 0.497 230 A N 1.311 124.143 122.820 0.020 0.000 1.865 230 A HA -0.410 3.906 4.320 -0.007 0.000 0.244 230 A C 2.270 179.854 177.584 0.001 0.000 1.984 230 A CA 2.967 55.008 52.037 0.007 0.000 0.785 230 A CB -1.508 17.486 19.000 -0.009 0.000 0.849 230 A HN 0.663 nan 8.150 nan 0.000 0.501 231 S N -1.063 114.612 115.700 -0.042 0.000 2.425 231 S HA -0.382 4.084 4.470 -0.007 0.000 0.256 231 S C 1.720 176.219 174.600 -0.169 0.000 1.101 231 S CA 2.309 60.431 58.200 -0.129 0.000 1.188 231 S CB -1.146 61.935 63.200 -0.198 0.000 1.085 231 S HN 0.629 nan 8.310 nan 0.000 0.439 232 Y N 1.456 121.767 120.300 0.018 0.000 2.109 232 Y HA 0.041 4.587 4.550 -0.006 0.000 0.285 232 Y C 2.942 178.861 175.900 0.031 0.000 1.131 232 Y CA 1.238 59.365 58.100 0.046 0.000 1.121 232 Y CB -0.554 37.971 38.460 0.109 0.000 0.987 232 Y HN 0.146 nan 8.280 nan 0.000 0.495 233 M N -0.560 119.143 119.600 0.171 0.000 2.435 233 M HA -0.206 4.270 4.480 -0.007 0.000 0.262 233 M C 1.988 178.317 176.300 0.048 0.000 1.065 233 M CA 1.261 56.613 55.300 0.088 0.000 1.076 233 M CB -1.219 31.409 32.600 0.045 0.000 1.403 233 M HN 0.194 nan 8.290 nan 0.000 0.454 234 S N 0.794 116.511 115.700 0.028 0.000 2.377 234 S HA 0.032 4.498 4.470 -0.007 0.000 0.223 234 S C 1.912 176.518 174.600 0.010 0.000 1.030 234 S CA 0.805 59.009 58.200 0.006 0.000 0.970 234 S CB -0.165 63.024 63.200 -0.018 0.000 0.830 234 S HN 0.457 nan 8.310 nan 0.000 0.473 235 I N 1.691 122.267 120.570 0.010 0.000 2.286 235 I HA -0.120 4.046 4.170 -0.007 0.000 0.248 235 I C 1.919 178.061 176.117 0.042 0.000 1.115 235 I CA 0.868 62.180 61.300 0.019 0.000 1.392 235 I CB -0.408 37.608 38.000 0.027 0.000 1.065 235 I HN 0.220 nan 8.210 nan 0.000 0.418 236 L N 1.071 122.329 121.223 0.058 0.000 2.265 236 L HA -0.071 4.265 4.340 -0.007 0.000 0.215 236 L C 1.383 178.277 176.870 0.040 0.000 1.117 236 L CA 1.304 56.177 54.840 0.055 0.000 0.782 236 L CB -1.496 40.599 42.059 0.061 0.000 0.914 236 L HN 0.595 nan 8.230 nan 0.000 0.441 237 G N 0.919 109.738 108.800 0.032 0.000 2.333 237 G HA2 -0.297 3.659 3.960 -0.007 0.000 0.296 237 G HA3 -0.297 3.659 3.960 -0.007 0.000 0.296 237 G C -0.013 174.903 174.900 0.027 0.000 1.059 237 G CA 0.486 45.602 45.100 0.026 0.000 1.050 237 G HN 0.343 nan 8.290 nan 0.000 0.508 238 M N -1.226 118.389 119.600 0.025 0.000 2.779 238 M HA 0.546 5.022 4.480 -0.007 0.000 0.277 238 M C 0.265 176.574 176.300 0.014 0.000 1.284 238 M CA -0.793 54.521 55.300 0.023 0.000 0.801 238 M CB 1.916 34.531 32.600 0.025 0.000 1.712 238 M HN 0.129 nan 8.290 nan 0.000 0.453 239 T N 0.532 115.091 114.554 0.009 0.000 2.923 239 T HA 0.613 4.959 4.350 -0.007 0.000 0.281 239 T C -2.596 172.092 174.700 -0.020 0.000 0.995 239 T CA -1.466 60.634 62.100 0.000 0.000 0.985 239 T CB 1.505 70.377 68.868 0.007 0.000 1.114 239 T HN 0.252 nan 8.240 nan 0.000 0.548 240 P HA 0.569 nan 4.420 nan 0.000 0.292 240 P C -0.767 176.486 177.300 -0.079 0.000 1.283 240 P CA 0.173 63.239 63.100 -0.057 0.000 0.835 240 P CB 1.123 32.804 31.700 -0.031 0.000 1.017 241 G N 1.275 109.965 108.800 -0.183 0.000 2.907 241 G HA2 -0.195 3.762 3.960 -0.007 0.000 0.686 241 G HA3 -0.195 3.762 3.960 -0.007 0.000 0.686 241 G C -0.006 174.783 174.900 -0.186 0.000 1.115 241 G CA -0.850 44.135 45.100 -0.192 0.000 0.760 241 G HN 0.241 nan 8.290 nan 0.000 0.620 242 F N 1.902 121.925 119.950 0.122 0.000 2.234 242 F HA 0.103 4.626 4.527 -0.006 0.000 0.299 242 F C 2.892 178.784 175.800 0.152 0.000 1.087 242 F CA 1.785 59.873 58.000 0.147 0.000 1.340 242 F CB -0.451 38.678 39.000 0.215 0.000 1.031 242 F HN 0.731 nan 8.300 nan 0.000 0.500 243 G N 0.320 109.304 108.800 0.306 0.000 2.550 243 G HA2 -0.316 3.640 3.960 -0.007 0.000 0.222 243 G HA3 -0.316 3.640 3.960 -0.007 0.000 0.222 243 G C 1.202 176.183 174.900 0.135 0.000 1.113 243 G CA 1.643 46.860 45.100 0.195 0.000 0.748 243 G HN 0.530 nan 8.290 nan 0.000 0.585 244 D N -1.278 119.192 120.400 0.115 0.000 2.469 244 D HA 0.184 4.820 4.640 -0.007 0.000 0.213 244 D C 0.638 177.000 176.300 0.102 0.000 1.135 244 D CA -0.175 53.877 54.000 0.087 0.000 0.834 244 D CB 0.421 41.256 40.800 0.058 0.000 1.009 244 D HN -0.001 nan 8.370 nan 0.000 0.507 245 K N 0.215 120.704 120.400 0.147 0.000 2.179 245 K HA 0.570 4.886 4.320 -0.007 0.000 0.238 245 K C -0.265 176.469 176.600 0.223 0.000 1.033 245 K CA -0.295 56.096 56.287 0.173 0.000 0.926 245 K CB 1.208 33.821 32.500 0.187 0.000 1.151 245 K HN -0.093 nan 8.250 nan 0.000 0.492 246 T N 0.302 115.002 114.554 0.243 0.000 2.923 246 T HA 0.695 5.041 4.350 -0.007 0.000 0.311 246 T C -1.858 173.034 174.700 0.320 0.000 1.183 246 T CA -0.710 61.523 62.100 0.222 0.000 1.020 246 T CB 0.237 69.163 68.868 0.097 0.000 1.165 246 T HN 0.387 nan 8.240 nan 0.000 0.482 247 F N 0.908 120.921 119.950 0.103 0.000 2.645 247 F HA 0.926 5.449 4.527 -0.007 0.000 0.310 247 F C -1.157 174.694 175.800 0.085 0.000 1.102 247 F CA -1.379 56.679 58.000 0.098 0.000 0.952 247 F CB 1.132 40.200 39.000 0.114 0.000 1.326 247 F HN 0.694 nan 8.300 nan 0.000 0.456 248 A N 2.018 124.945 122.820 0.179 0.000 2.353 248 A HA 0.681 4.998 4.320 -0.007 0.000 0.299 248 A C -1.608 176.085 177.584 0.181 0.000 1.089 248 A CA -0.683 51.401 52.037 0.077 0.000 0.736 248 A CB 1.371 20.409 19.000 0.063 0.000 1.195 248 A HN 1.705 nan 8.150 nan 0.000 0.447 249 V N 2.742 122.764 119.914 0.180 0.000 2.427 249 V HA 0.564 4.680 4.120 -0.007 0.000 0.286 249 V C -0.083 176.078 176.094 0.113 0.000 1.034 249 V CA -0.392 62.022 62.300 0.189 0.000 0.893 249 V CB 1.389 33.375 31.823 0.271 0.000 0.982 249 V HN 0.988 nan 8.190 nan 0.000 0.452 250 Q N 4.531 124.387 119.800 0.093 0.000 2.243 250 Q HA 0.604 4.940 4.340 -0.007 0.000 0.252 250 Q C 0.183 176.240 176.000 0.094 0.000 0.909 250 Q CA 0.372 56.215 55.803 0.066 0.000 0.922 250 Q CB 1.323 30.087 28.738 0.045 0.000 1.215 250 Q HN 1.805 nan 8.270 nan 0.000 0.427 251 G N 2.794 111.654 108.800 0.101 0.000 3.129 251 G HA2 -0.276 3.680 3.960 -0.007 0.000 0.686 251 G HA3 -0.276 3.680 3.960 -0.007 0.000 0.686 251 G C -0.959 174.066 174.900 0.208 0.000 0.989 251 G CA -0.311 44.864 45.100 0.125 0.000 0.810 251 G HN 0.584 nan 8.290 nan 0.000 0.539 252 F N 4.525 124.488 119.950 0.021 0.000 2.798 252 F HA 0.575 5.097 4.527 -0.007 0.000 0.333 252 F C 1.023 176.835 175.800 0.020 0.000 1.324 252 F CA -0.194 57.814 58.000 0.015 0.000 1.183 252 F CB 0.038 39.039 39.000 0.002 0.000 1.132 252 F HN 0.724 nan 8.300 nan 0.000 0.521 253 G N 0.891 109.645 108.800 -0.076 0.000 3.075 253 G HA2 0.017 3.973 3.960 -0.007 0.000 0.156 253 G HA3 0.017 3.973 3.960 -0.007 0.000 0.156 253 G C 0.623 175.447 174.900 -0.127 0.000 1.403 253 G CA -0.039 44.994 45.100 -0.112 0.000 1.033 253 G HN 0.281 nan 8.290 nan 0.000 0.589 254 N N -0.824 117.840 118.700 -0.061 0.000 2.022 254 N HA -0.168 4.568 4.740 -0.007 0.000 0.195 254 N C 2.392 177.905 175.510 0.004 0.000 1.063 254 N CA 2.343 55.371 53.050 -0.036 0.000 0.851 254 N CB -0.680 37.769 38.487 -0.064 0.000 1.050 254 N HN 0.318 nan 8.380 nan 0.000 0.425 255 V N 0.347 120.258 119.914 -0.005 0.000 2.407 255 V HA -0.039 4.078 4.120 -0.007 0.000 0.248 255 V C 1.953 178.073 176.094 0.044 0.000 1.055 255 V CA 2.509 64.820 62.300 0.018 0.000 1.049 255 V CB -1.256 30.570 31.823 0.006 0.000 0.662 255 V HN 0.410 nan 8.190 nan 0.000 0.455 256 G N 0.311 109.130 108.800 0.032 0.000 2.511 256 G HA2 -0.300 3.656 3.960 -0.007 0.000 0.216 256 G HA3 -0.300 3.656 3.960 -0.007 0.000 0.216 256 G C 1.461 176.393 174.900 0.053 0.000 1.218 256 G CA 1.390 46.531 45.100 0.069 0.000 0.788 256 G HN 0.594 nan 8.290 nan 0.000 0.560 257 L N 0.438 121.574 121.223 -0.144 0.000 1.941 257 L HA -0.197 4.139 4.340 -0.007 0.000 0.224 257 L C 2.662 179.431 176.870 -0.169 0.000 1.081 257 L CA 2.838 57.481 54.840 -0.328 0.000 0.784 257 L CB -1.333 40.335 42.059 -0.652 0.000 0.894 257 L HN 0.397 nan 8.230 nan 0.000 0.436 258 H N -0.774 118.202 119.070 -0.158 0.000 2.426 258 H HA -0.117 4.435 4.556 -0.007 0.000 0.298 258 H C 2.363 177.638 175.328 -0.088 0.000 1.107 258 H CA 1.548 57.499 56.048 -0.163 0.000 1.298 258 H CB -0.401 29.314 29.762 -0.077 0.000 1.377 258 H HN 0.421 nan 8.280 nan 0.000 0.519 259 S N -0.080 115.680 115.700 0.099 0.000 2.356 259 S HA -0.199 4.267 4.470 -0.007 0.000 0.223 259 S C 2.159 176.762 174.600 0.005 0.000 1.032 259 S CA 1.324 59.568 58.200 0.072 0.000 1.005 259 S CB -0.231 62.997 63.200 0.047 0.000 0.867 259 S HN 0.436 nan 8.310 nan 0.000 0.449 260 M N 1.149 120.797 119.600 0.080 0.000 2.159 260 M HA -0.123 4.353 4.480 -0.007 0.000 0.263 260 M C 2.193 178.551 176.300 0.098 0.000 1.063 260 M CA 1.370 56.811 55.300 0.235 0.000 1.110 260 M CB -0.141 32.668 32.600 0.347 0.000 1.374 260 M HN 0.172 nan 8.290 nan 0.000 0.411 261 R N -0.801 119.622 120.500 -0.128 0.000 2.080 261 R HA -0.194 4.143 4.340 -0.007 0.000 0.236 261 R C 2.006 178.111 176.300 -0.325 0.000 1.137 261 R CA 2.402 58.308 56.100 -0.324 0.000 0.943 261 R CB -0.645 29.269 30.300 -0.642 0.000 0.846 261 R HN 0.491 nan 8.270 nan 0.000 0.431 262 Y N 0.607 120.815 120.300 -0.154 0.000 2.163 262 Y HA -0.187 4.359 4.550 -0.006 0.000 0.288 262 Y C 2.391 178.072 175.900 -0.365 0.000 1.136 262 Y CA 0.895 58.752 58.100 -0.405 0.000 1.147 262 Y CB -0.221 37.837 38.460 -0.670 0.000 0.987 262 Y HN 0.018 nan 8.280 nan 0.000 0.509 263 L N -0.707 120.479 121.223 -0.063 0.000 2.012 263 L HA -0.324 4.012 4.340 -0.007 0.000 0.210 263 L C 2.654 179.611 176.870 0.145 0.000 1.073 263 L CA 1.743 56.509 54.840 -0.123 0.000 0.748 263 L CB -0.799 40.863 42.059 -0.661 0.000 0.891 263 L HN 0.466 nan 8.230 nan 0.000 0.431 264 H N 0.814 119.984 119.070 0.166 0.000 2.289 264 H HA -0.258 4.295 4.556 -0.006 0.000 0.296 264 H C 2.376 177.812 175.328 0.181 0.000 1.091 264 H CA 2.222 58.414 56.048 0.241 0.000 1.274 264 H CB -0.051 29.820 29.762 0.182 0.000 1.364 264 H HN 0.194 nan 8.280 nan 0.000 0.490 265 R N -0.401 120.284 120.500 0.307 0.000 2.154 265 R HA -0.161 4.175 4.340 -0.007 0.000 0.248 265 R C 0.680 177.117 176.300 0.228 0.000 1.155 265 R CA 1.486 57.739 56.100 0.255 0.000 0.979 265 R CB -0.233 30.244 30.300 0.294 0.000 0.869 265 R HN 0.162 nan 8.270 nan 0.000 0.452 266 F N 0.156 120.115 119.950 0.015 0.000 2.974 266 F HA 0.321 4.844 4.527 -0.007 0.000 0.292 266 F C 1.396 177.311 175.800 0.191 0.000 1.209 266 F CA -0.017 58.065 58.000 0.136 0.000 1.366 266 F CB 0.554 39.728 39.000 0.290 0.000 1.033 266 F HN 0.254 nan 8.300 nan 0.000 0.516 267 G N 0.100 109.001 108.800 0.168 0.000 2.220 267 G HA2 -0.277 3.680 3.960 -0.007 0.000 0.269 267 G HA3 -0.277 3.680 3.960 -0.007 0.000 0.269 267 G C 0.738 175.755 174.900 0.195 0.000 0.977 267 G CA 0.174 45.348 45.100 0.122 0.000 0.634 267 G HN 0.766 nan 8.290 nan 0.000 0.539 268 A N -0.191 122.827 122.820 0.330 0.000 2.425 268 A HA 0.589 4.905 4.320 -0.007 0.000 0.242 268 A C 0.547 178.384 177.584 0.421 0.000 1.077 268 A CA 1.064 53.362 52.037 0.435 0.000 0.781 268 A CB 0.381 19.690 19.000 0.515 0.000 1.020 268 A HN 0.798 nan 8.150 nan 0.000 0.494 269 K N 1.241 121.852 120.400 0.352 0.000 2.293 269 K HA 0.386 4.702 4.320 -0.007 0.000 0.267 269 K C -1.148 175.276 176.600 -0.293 0.000 1.010 269 K CA -0.435 55.908 56.287 0.093 0.000 0.875 269 K CB 0.960 33.479 32.500 0.031 0.000 1.106 269 K HN 0.635 nan 8.250 nan 0.000 0.450 270 C N 6.241 125.203 119.300 -0.564 0.000 2.218 270 C HA 0.145 4.601 4.460 -0.007 0.000 0.353 270 C C 1.672 176.370 174.990 -0.487 0.000 1.070 270 C CA -0.644 57.732 59.018 -1.069 0.000 1.497 270 C CB -1.006 26.181 27.740 -0.921 0.000 1.951 270 C HN 0.870 nan 8.230 nan 0.000 0.493 271 V N 5.764 125.441 119.914 -0.395 0.000 2.719 271 V HA 0.285 4.401 4.120 -0.007 0.000 0.252 271 V C 1.008 176.986 176.094 -0.192 0.000 1.065 271 V CA 1.919 64.045 62.300 -0.291 0.000 1.086 271 V CB -0.092 31.615 31.823 -0.194 0.000 0.700 271 V HN 0.970 nan 8.190 nan 0.000 0.467 272 A N -1.037 121.719 122.820 -0.108 0.000 2.587 272 A HA 0.764 5.080 4.320 -0.007 0.000 0.293 272 A C -1.416 176.126 177.584 -0.069 0.000 1.087 272 A CA -0.377 51.670 52.037 0.018 0.000 0.692 272 A CB 2.308 21.422 19.000 0.190 0.000 1.291 272 A HN 0.373 nan 8.150 nan 0.000 0.407 273 V N 0.873 120.740 119.914 -0.078 0.000 2.612 273 V HA 0.655 4.771 4.120 -0.007 0.000 0.301 273 V C 0.501 176.545 176.094 -0.084 0.000 1.059 273 V CA -0.067 62.167 62.300 -0.111 0.000 0.886 273 V CB 1.808 33.454 31.823 -0.294 0.000 1.007 273 V HN 1.407 nan 8.190 nan 0.000 0.426 274 G N 2.887 111.666 108.800 -0.035 0.000 2.367 274 G HA2 0.741 4.697 3.960 -0.007 0.000 0.314 274 G HA3 0.741 4.697 3.960 -0.007 0.000 0.314 274 G C -0.938 173.979 174.900 0.029 0.000 1.130 274 G CA -0.179 44.907 45.100 -0.024 0.000 0.864 274 G HN 0.490 nan 8.290 nan 0.000 0.486 275 E N 0.085 120.304 120.200 0.031 0.000 2.367 275 E HA 0.244 4.590 4.350 -0.007 0.000 0.273 275 E C 1.340 177.973 176.600 0.055 0.000 0.903 275 E CA -0.336 56.105 56.400 0.069 0.000 0.764 275 E CB 1.982 31.735 29.700 0.088 0.000 1.252 275 E HN 0.500 nan 8.360 nan 0.000 0.446 276 S N 1.495 117.232 115.700 0.063 0.000 2.399 276 S HA -0.285 4.181 4.470 -0.007 0.000 0.235 276 S C 1.053 175.680 174.600 0.044 0.000 1.063 276 S CA 2.413 60.643 58.200 0.050 0.000 1.070 276 S CB -0.175 63.058 63.200 0.056 0.000 0.904 276 S HN 0.647 nan 8.310 nan 0.000 0.456 277 D N 0.878 121.310 120.400 0.052 0.000 2.355 277 D HA 0.328 4.964 4.640 -0.007 0.000 0.206 277 D C 0.893 177.220 176.300 0.045 0.000 1.010 277 D CA 0.819 54.848 54.000 0.049 0.000 0.875 277 D CB -0.082 40.752 40.800 0.057 0.000 0.966 277 D HN 0.662 nan 8.370 nan 0.000 0.512 278 G N -1.033 107.793 108.800 0.044 0.000 2.523 278 G HA2 0.434 4.391 3.960 -0.007 0.000 0.291 278 G HA3 0.434 4.391 3.960 -0.007 0.000 0.291 278 G C -1.523 173.388 174.900 0.019 0.000 1.450 278 G CA -0.577 44.545 45.100 0.037 0.000 0.790 278 G HN 0.042 nan 8.290 nan 0.000 0.496 279 S N -1.064 114.646 115.700 0.017 0.000 2.681 279 S HA 0.841 5.307 4.470 -0.007 0.000 0.299 279 S C -0.332 174.308 174.600 0.068 0.000 1.113 279 S CA -0.462 57.732 58.200 -0.009 0.000 1.013 279 S CB 1.252 64.378 63.200 -0.123 0.000 1.076 279 S HN 0.511 nan 8.310 nan 0.000 0.534 280 I N -0.164 120.449 120.570 0.072 0.000 3.074 280 I HA 0.400 4.567 4.170 -0.007 0.000 0.310 280 I C -1.140 175.166 176.117 0.316 0.000 1.153 280 I CA -0.390 60.999 61.300 0.148 0.000 0.993 280 I CB 2.546 40.548 38.000 0.004 0.000 1.237 280 I HN 0.906 nan 8.210 nan 0.000 0.443 281 W N 3.613 124.975 121.300 0.103 0.000 1.262 281 W HA 0.227 4.883 4.660 -0.007 0.000 0.190 281 W C 0.084 176.639 176.519 0.060 0.000 0.745 281 W CA -0.303 57.129 57.345 0.144 0.000 0.841 281 W CB 0.320 30.023 29.460 0.406 0.000 0.861 281 W HN 0.440 nan 8.180 nan 0.000 0.455 282 N N 3.249 121.829 118.700 -0.200 0.000 1.960 282 N HA -0.166 4.570 4.740 -0.007 0.000 0.295 282 N C -1.556 173.569 175.510 -0.642 0.000 1.364 282 N CA 0.256 53.070 53.050 -0.393 0.000 0.887 282 N CB 0.914 39.303 38.487 -0.163 0.000 1.226 282 N HN -0.036 nan 8.380 nan 0.000 0.492 283 P HA -0.099 nan 4.420 nan 0.000 0.220 283 P C -0.046 177.037 177.300 -0.361 0.000 1.148 283 P CA 0.995 63.653 63.100 -0.737 0.000 0.803 283 P CB 0.187 31.467 31.700 -0.700 0.000 0.782 284 D N -0.816 119.412 120.400 -0.286 0.000 2.352 284 D HA 0.202 4.838 4.640 -0.007 0.000 0.232 284 D C 1.077 177.300 176.300 -0.128 0.000 1.055 284 D CA 0.688 54.592 54.000 -0.161 0.000 0.891 284 D CB -0.597 40.130 40.800 -0.122 0.000 0.897 284 D HN 0.078 nan 8.370 nan 0.000 0.529 285 G N 0.420 109.114 108.800 -0.178 0.000 2.722 285 G HA2 -0.184 3.772 3.960 -0.007 0.000 0.686 285 G HA3 -0.184 3.772 3.960 -0.007 0.000 0.686 285 G C -0.624 174.232 174.900 -0.073 0.000 1.282 285 G CA -0.863 44.159 45.100 -0.131 0.000 0.817 285 G HN 0.118 nan 8.290 nan 0.000 0.605 286 I N 0.828 121.345 120.570 -0.089 0.000 2.498 286 I HA 0.473 4.640 4.170 -0.007 0.000 0.301 286 I C 0.268 176.349 176.117 -0.059 0.000 0.984 286 I CA -0.656 60.608 61.300 -0.061 0.000 1.204 286 I CB 1.939 39.830 38.000 -0.181 0.000 1.362 286 I HN 0.609 nan 8.210 nan 0.000 0.471 287 D N 5.839 126.204 120.400 -0.060 0.000 2.317 287 D HA 0.331 4.967 4.640 -0.007 0.000 0.234 287 D C -1.898 174.253 176.300 -0.248 0.000 1.112 287 D CA -1.821 52.088 54.000 -0.153 0.000 0.840 287 D CB 1.548 42.334 40.800 -0.024 0.000 1.078 287 D HN 0.172 nan 8.370 nan 0.000 0.486 288 P HA -0.242 nan 4.420 nan 0.000 0.216 288 P C 1.054 178.276 177.300 -0.130 0.000 1.154 288 P CA 1.346 64.327 63.100 -0.199 0.000 0.865 288 P CB 0.226 31.765 31.700 -0.269 0.000 0.789 289 K N 0.065 120.370 120.400 -0.159 0.000 1.973 289 K HA -0.179 4.137 4.320 -0.007 0.000 0.210 289 K C 1.985 178.574 176.600 -0.018 0.000 1.045 289 K CA 1.570 57.809 56.287 -0.079 0.000 0.937 289 K CB -0.457 32.005 32.500 -0.062 0.000 0.721 289 K HN 0.034 nan 8.250 nan 0.000 0.438 290 E N 1.008 121.210 120.200 0.004 0.000 2.095 290 E HA -0.292 4.054 4.350 -0.007 0.000 0.212 290 E C 2.117 178.732 176.600 0.024 0.000 1.044 290 E CA 1.815 58.284 56.400 0.115 0.000 0.857 290 E CB -0.324 29.532 29.700 0.260 0.000 0.764 290 E HN 0.349 nan 8.360 nan 0.000 0.462 291 L N 0.813 121.838 121.223 -0.330 0.000 2.012 291 L HA -0.254 4.082 4.340 -0.007 0.000 0.210 291 L C 2.667 179.534 176.870 -0.004 0.000 1.073 291 L CA 1.838 56.316 54.840 -0.603 0.000 0.748 291 L CB -0.269 41.351 42.059 -0.733 0.000 0.891 291 L HN 0.147 nan 8.230 nan 0.000 0.431 292 E N 0.472 120.785 120.200 0.188 0.000 2.058 292 E HA -0.249 4.097 4.350 -0.007 0.000 0.194 292 E C 1.752 178.451 176.600 0.165 0.000 0.997 292 E CA 1.942 58.496 56.400 0.256 0.000 0.801 292 E CB -0.214 29.520 29.700 0.056 0.000 0.746 292 E HN 0.477 nan 8.360 nan 0.000 0.450 293 D N -0.296 120.179 120.400 0.125 0.000 2.104 293 D HA -0.201 4.435 4.640 -0.007 0.000 0.194 293 D C 1.888 178.282 176.300 0.158 0.000 0.994 293 D CA 1.322 55.389 54.000 0.113 0.000 0.830 293 D CB -0.577 40.295 40.800 0.119 0.000 0.959 293 D HN 0.284 nan 8.370 nan 0.000 0.452 294 F N 2.153 122.177 119.950 0.123 0.000 2.095 294 F HA -0.245 4.278 4.527 -0.006 0.000 0.298 294 F C 2.367 178.295 175.800 0.213 0.000 1.104 294 F CA 1.716 59.861 58.000 0.242 0.000 1.232 294 F CB -0.038 39.196 39.000 0.390 0.000 0.987 294 F HN -0.212 nan 8.300 nan 0.000 0.475 295 K N 0.856 121.472 120.400 0.360 0.000 2.063 295 K HA -0.176 4.140 4.320 -0.007 0.000 0.208 295 K C 1.937 178.584 176.600 0.078 0.000 1.048 295 K CA 2.021 58.465 56.287 0.262 0.000 0.928 295 K CB -0.810 31.945 32.500 0.426 0.000 0.713 295 K HN 0.488 nan 8.250 nan 0.000 0.442 296 L N 0.163 121.412 121.223 0.043 0.000 2.046 296 L HA -0.152 4.184 4.340 -0.007 0.000 0.208 296 L C 2.658 179.464 176.870 -0.106 0.000 1.077 296 L CA 1.631 56.457 54.840 -0.024 0.000 0.747 296 L CB -0.286 41.761 42.059 -0.019 0.000 0.896 296 L HN 0.444 nan 8.230 nan 0.000 0.432 297 Q N -1.481 118.181 119.800 -0.231 0.000 2.319 297 Q HA -0.021 4.315 4.340 -0.007 0.000 0.202 297 Q C 0.563 176.197 176.000 -0.609 0.000 0.896 297 Q CA 0.193 55.760 55.803 -0.392 0.000 0.942 297 Q CB 0.430 28.895 28.738 -0.454 0.000 1.083 297 Q HN 0.630 nan 8.270 nan 0.000 0.510 298 H N -2.786 116.129 119.070 -0.258 0.000 3.398 298 H HA 0.212 4.764 4.556 -0.007 0.000 0.260 298 H C 0.756 175.997 175.328 -0.145 0.000 1.189 298 H CA 0.198 56.062 56.048 -0.308 0.000 1.145 298 H CB 1.397 30.719 29.762 -0.733 0.000 1.599 298 H HN 0.321 nan 8.280 nan 0.000 0.615 299 G N 1.803 110.606 108.800 0.005 0.000 2.361 299 G HA2 -0.304 3.652 3.960 -0.007 0.000 0.294 299 G HA3 -0.304 3.652 3.960 -0.007 0.000 0.294 299 G C 0.221 175.173 174.900 0.087 0.000 1.004 299 G CA 1.433 46.560 45.100 0.045 0.000 0.870 299 G HN 0.567 nan 8.290 nan 0.000 0.510 300 T N -2.228 112.400 114.554 0.123 0.000 2.927 300 T HA 0.398 4.744 4.350 -0.007 0.000 0.350 300 T C 1.050 175.954 174.700 0.339 0.000 1.746 300 T CA 0.088 62.299 62.100 0.185 0.000 1.081 300 T CB 0.469 69.426 68.868 0.149 0.000 1.551 300 T HN 1.005 nan 8.240 nan 0.000 0.489 301 I N 1.122 121.897 120.570 0.342 0.000 3.462 301 I HA 0.493 4.659 4.170 -0.007 0.000 0.290 301 I C 0.571 176.907 176.117 0.364 0.000 1.236 301 I CA -0.138 61.381 61.300 0.365 0.000 1.418 301 I CB 0.047 38.014 38.000 -0.055 0.000 1.102 301 I HN 0.400 nan 8.210 nan 0.000 0.441 302 L N 4.243 125.641 121.223 0.292 0.000 2.660 302 L HA 0.124 4.460 4.340 -0.007 0.000 0.272 302 L C 1.124 178.151 176.870 0.261 0.000 1.194 302 L CA 1.287 56.248 54.840 0.202 0.000 0.945 302 L CB -0.169 41.973 42.059 0.138 0.000 1.212 302 L HN 0.691 nan 8.230 nan 0.000 0.490 303 G N 3.343 112.212 108.800 0.114 0.000 2.140 303 G HA2 -0.293 3.663 3.960 -0.007 0.000 0.211 303 G HA3 -0.293 3.663 3.960 -0.007 0.000 0.211 303 G C -0.083 174.706 174.900 -0.185 0.000 1.013 303 G CA -0.656 44.482 45.100 0.064 0.000 0.705 303 G HN 0.493 nan 8.290 nan 0.000 0.508 304 F N 2.770 122.314 119.950 -0.678 0.000 2.590 304 F HA 0.369 4.892 4.527 -0.007 0.000 0.389 304 F C 0.180 175.647 175.800 -0.555 0.000 1.049 304 F CA -1.549 55.749 58.000 -1.171 0.000 1.199 304 F CB 0.761 39.297 39.000 -0.774 0.000 1.058 304 F HN 0.027 nan 8.300 nan 0.000 0.556 305 P HA -0.246 nan 4.420 nan 0.000 0.219 305 P C -0.150 176.710 177.300 -0.734 0.000 1.144 305 P CA 1.781 64.478 63.100 -0.672 0.000 0.806 305 P CB 0.033 31.429 31.700 -0.507 0.000 0.771 306 K N -0.782 118.867 120.400 -1.252 0.000 2.726 306 K HA 0.573 4.889 4.320 -0.007 0.000 0.209 306 K C -0.023 176.445 176.600 -0.221 0.000 1.082 306 K CA -0.267 55.642 56.287 -0.630 0.000 1.081 306 K CB 1.132 33.307 32.500 -0.541 0.000 0.830 306 K HN 0.014 nan 8.250 nan 0.000 0.470 307 A N 1.212 123.957 122.820 -0.125 0.000 2.565 307 A HA 0.320 4.636 4.320 -0.007 0.000 0.298 307 A C -1.480 176.133 177.584 0.048 0.000 1.062 307 A CA -1.054 50.999 52.037 0.028 0.000 0.723 307 A CB 0.813 19.896 19.000 0.138 0.000 1.282 307 A HN 0.203 nan 8.150 nan 0.000 0.400 308 K N 2.070 122.531 120.400 0.102 0.000 2.368 308 K HA 0.329 4.645 4.320 -0.007 0.000 0.282 308 K C 0.034 176.725 176.600 0.152 0.000 1.035 308 K CA -0.343 56.010 56.287 0.111 0.000 0.973 308 K CB 0.465 33.047 32.500 0.137 0.000 0.957 308 K HN 0.488 nan 8.250 nan 0.000 0.474 309 I N 4.417 125.048 120.570 0.102 0.000 2.849 309 I HA -0.138 4.028 4.170 -0.007 0.000 0.288 309 I C 0.217 176.430 176.117 0.160 0.000 1.156 309 I CA 0.167 61.538 61.300 0.118 0.000 1.394 309 I CB -1.712 36.334 38.000 0.077 0.000 1.462 309 I HN 0.481 nan 8.210 nan 0.000 0.587 310 Y N 6.677 127.009 120.300 0.053 0.000 2.480 310 Y HA 0.239 4.785 4.550 -0.007 0.000 0.338 310 Y C 0.487 176.370 175.900 -0.028 0.000 1.220 310 Y CA -0.482 57.617 58.100 -0.001 0.000 1.430 310 Y CB 0.626 39.105 38.460 0.032 0.000 1.311 310 Y HN 0.584 nan 8.280 nan 0.000 0.575 311 E N 3.656 124.132 120.200 0.461 0.000 2.279 311 E HA 0.596 4.942 4.350 -0.007 0.000 0.252 311 E C -0.627 176.152 176.600 0.298 0.000 0.894 311 E CA -0.039 56.515 56.400 0.257 0.000 0.785 311 E CB 0.680 30.434 29.700 0.089 0.000 1.237 311 E HN 0.867 nan 8.360 nan 0.000 0.418 312 G N 1.677 110.608 108.800 0.220 0.000 2.565 312 G HA2 0.289 4.246 3.960 -0.007 0.000 0.142 312 G HA3 0.289 4.246 3.960 -0.007 0.000 0.142 312 G C -1.226 173.678 174.900 0.007 0.000 1.181 312 G CA -0.079 45.121 45.100 0.166 0.000 1.066 312 G HN 0.545 nan 8.290 nan 0.000 0.530 313 S N 0.219 115.898 115.700 -0.035 0.000 2.530 313 S HA 0.448 4.914 4.470 -0.007 0.000 0.322 313 S C 1.201 175.701 174.600 -0.167 0.000 1.085 313 S CA -0.633 57.528 58.200 -0.066 0.000 1.096 313 S CB 0.888 64.083 63.200 -0.009 0.000 0.988 313 S HN 0.607 nan 8.310 nan 0.000 0.466 314 I N 5.244 125.695 120.570 -0.198 0.000 2.335 314 I HA -0.121 4.045 4.170 -0.007 0.000 0.251 314 I C 1.619 177.675 176.117 -0.102 0.000 1.129 314 I CA 1.436 62.596 61.300 -0.233 0.000 1.402 314 I CB -0.450 37.455 38.000 -0.158 0.000 1.069 314 I HN 0.767 nan 8.210 nan 0.000 0.424 315 L N -0.260 120.936 121.223 -0.044 0.000 2.201 315 L HA -0.165 4.172 4.340 -0.007 0.000 0.212 315 L C 1.883 178.768 176.870 0.025 0.000 1.105 315 L CA 1.020 55.864 54.840 0.007 0.000 0.775 315 L CB -0.594 41.485 42.059 0.033 0.000 0.913 315 L HN 0.154 nan 8.230 nan 0.000 0.440 316 E N -0.397 119.811 120.200 0.013 0.000 2.502 316 E HA 0.020 4.366 4.350 -0.007 0.000 0.194 316 E C 0.340 176.973 176.600 0.056 0.000 1.062 316 E CA -0.248 56.178 56.400 0.043 0.000 0.867 316 E CB 0.364 30.089 29.700 0.042 0.000 0.888 316 E HN 0.108 nan 8.360 nan 0.000 0.510 317 V N 1.842 121.777 119.914 0.035 0.000 2.788 317 V HA -0.118 3.998 4.120 -0.007 0.000 0.307 317 V C 0.296 176.470 176.094 0.134 0.000 1.069 317 V CA 0.284 62.643 62.300 0.099 0.000 1.173 317 V CB 0.784 32.656 31.823 0.082 0.000 0.925 317 V HN 0.170 nan 8.190 nan 0.000 0.492 318 D N 4.121 124.630 120.400 0.183 0.000 2.344 318 D HA 0.450 5.086 4.640 -0.007 0.000 0.253 318 D C -0.408 175.999 176.300 0.178 0.000 1.255 318 D CA 0.004 54.103 54.000 0.165 0.000 0.894 318 D CB 0.059 40.962 40.800 0.171 0.000 1.067 318 D HN 0.873 nan 8.370 nan 0.000 0.492 319 C N 2.260 121.641 119.300 0.136 0.000 3.283 319 C HA 0.316 4.772 4.460 -0.007 0.000 0.359 319 C C 1.006 176.069 174.990 0.122 0.000 1.160 319 C CA -0.977 58.120 59.018 0.133 0.000 1.232 319 C CB 1.233 29.055 27.740 0.137 0.000 1.571 319 C HN 0.519 nan 8.230 nan 0.000 0.522 320 D N 1.151 121.630 120.400 0.131 0.000 2.123 320 D HA -0.083 4.554 4.640 -0.007 0.000 0.196 320 D C 0.477 176.843 176.300 0.110 0.000 0.992 320 D CA 1.901 55.970 54.000 0.114 0.000 0.833 320 D CB 0.170 41.044 40.800 0.124 0.000 0.954 320 D HN 0.708 nan 8.370 nan 0.000 0.455 321 I N 0.370 121.040 120.570 0.167 0.000 2.545 321 I HA 0.265 4.431 4.170 -0.007 0.000 0.292 321 I C -0.792 175.425 176.117 0.167 0.000 1.040 321 I CA -0.974 60.412 61.300 0.142 0.000 1.068 321 I CB 2.537 40.634 38.000 0.162 0.000 1.251 321 I HN -0.229 nan 8.210 nan 0.000 0.424 322 L N 7.162 128.434 121.223 0.082 0.000 2.322 322 L HA 0.628 4.964 4.340 -0.007 0.000 0.281 322 L C -0.941 175.962 176.870 0.055 0.000 1.014 322 L CA -0.151 54.736 54.840 0.077 0.000 0.815 322 L CB 1.310 43.380 42.059 0.018 0.000 1.247 322 L HN 0.474 nan 8.230 nan 0.000 0.421 323 I N 6.921 127.547 120.570 0.094 0.000 2.464 323 I HA 0.325 4.491 4.170 -0.007 0.000 0.277 323 I C -2.259 173.896 176.117 0.062 0.000 1.040 323 I CA -1.696 59.643 61.300 0.065 0.000 1.153 323 I CB 1.417 39.469 38.000 0.087 0.000 1.274 323 I HN 0.445 nan 8.210 nan 0.000 0.469 324 P HA 0.104 nan 4.420 nan 0.000 0.271 324 P C -0.178 177.149 177.300 0.045 0.000 1.233 324 P CA 0.051 63.175 63.100 0.040 0.000 0.764 324 P CB 0.971 32.690 31.700 0.031 0.000 0.825 325 A N 2.757 125.610 122.820 0.055 0.000 2.795 325 A HA 0.694 5.010 4.320 -0.007 0.000 0.282 325 A C 0.133 177.747 177.584 0.050 0.000 0.964 325 A CA 0.070 52.140 52.037 0.054 0.000 1.045 325 A CB -0.076 18.966 19.000 0.070 0.000 1.174 325 A HN 0.512 nan 8.150 nan 0.000 0.493 326 A N -0.347 122.499 122.820 0.043 0.000 3.742 326 A HA 0.820 5.136 4.320 -0.007 0.000 0.282 326 A C 0.374 177.971 177.584 0.023 0.000 1.117 326 A CA 0.218 52.277 52.037 0.036 0.000 0.624 326 A CB -0.597 18.427 19.000 0.040 0.000 1.548 326 A HN 1.292 nan 8.150 nan 0.000 0.723 327 S N 0.585 116.291 115.700 0.009 0.000 2.537 327 S HA 0.236 4.702 4.470 -0.007 0.000 0.280 327 S C 0.071 174.640 174.600 -0.051 0.000 1.335 327 S CA 0.640 58.825 58.200 -0.024 0.000 1.025 327 S CB -0.376 62.806 63.200 -0.031 0.000 0.836 327 S HN 0.673 nan 8.310 nan 0.000 0.523 328 E N 0.583 120.698 120.200 -0.142 0.000 2.405 328 E HA 0.367 4.713 4.350 -0.007 0.000 0.253 328 E C -0.326 176.181 176.600 -0.154 0.000 1.257 328 E CA -0.975 55.309 56.400 -0.194 0.000 0.960 328 E CB 0.013 29.373 29.700 -0.567 0.000 1.077 328 E HN 0.568 nan 8.360 nan 0.000 0.512 329 K N 0.088 120.438 120.400 -0.082 0.000 3.490 329 K HA -0.295 4.021 4.320 -0.007 0.000 0.273 329 K C 0.293 176.901 176.600 0.014 0.000 0.916 329 K CA 0.283 56.568 56.287 -0.004 0.000 0.718 329 K CB -0.915 31.560 32.500 -0.041 0.000 1.477 329 K HN 0.385 nan 8.250 nan 0.000 0.452 330 Q N 0.075 119.900 119.800 0.041 0.000 2.226 330 Q HA 0.198 4.534 4.340 -0.007 0.000 0.199 330 Q C 0.414 176.464 176.000 0.082 0.000 0.945 330 Q CA 0.835 56.666 55.803 0.046 0.000 0.861 330 Q CB 0.556 29.317 28.738 0.039 0.000 0.953 330 Q HN 0.496 nan 8.270 nan 0.000 0.490 331 L N 2.397 123.701 121.223 0.135 0.000 2.375 331 L HA 0.241 4.578 4.340 -0.007 0.000 0.276 331 L C 0.231 177.200 176.870 0.166 0.000 1.162 331 L CA -0.468 54.504 54.840 0.219 0.000 0.991 331 L CB -0.130 42.170 42.059 0.403 0.000 1.315 331 L HN 0.186 nan 8.230 nan 0.000 0.431 332 T N -2.202 112.401 114.554 0.082 0.000 2.884 332 T HA 0.171 4.517 4.350 -0.007 0.000 0.277 332 T C 1.113 175.792 174.700 -0.036 0.000 0.976 332 T CA -0.782 61.335 62.100 0.027 0.000 0.956 332 T CB 1.570 70.450 68.868 0.020 0.000 1.113 332 T HN 0.476 nan 8.240 nan 0.000 0.554 333 K N 0.046 120.411 120.400 -0.058 0.000 2.211 333 K HA -0.095 4.221 4.320 -0.007 0.000 0.204 333 K C 1.647 178.209 176.600 -0.064 0.000 1.047 333 K CA 1.442 57.674 56.287 -0.091 0.000 0.935 333 K CB -0.503 31.957 32.500 -0.066 0.000 0.728 333 K HN 0.546 nan 8.250 nan 0.000 0.452 334 S N 1.229 116.911 115.700 -0.031 0.000 2.650 334 S HA 0.004 4.470 4.470 -0.007 0.000 0.219 334 S C 0.593 175.192 174.600 -0.000 0.000 0.960 334 S CA 0.505 58.696 58.200 -0.014 0.000 0.925 334 S CB -0.061 63.136 63.200 -0.005 0.000 0.775 334 S HN 0.588 nan 8.310 nan 0.000 0.525 335 N N -0.117 118.586 118.700 0.006 0.000 1.941 335 N HA 0.202 4.938 4.740 -0.007 0.000 0.229 335 N C 1.226 176.780 175.510 0.075 0.000 1.397 335 N CA 0.553 53.627 53.050 0.041 0.000 0.824 335 N CB -0.499 38.022 38.487 0.056 0.000 1.083 335 N HN 0.162 nan 8.380 nan 0.000 0.488 336 A N 2.203 125.034 122.820 0.017 0.000 1.873 336 A HA 0.000 4.316 4.320 -0.007 0.000 0.218 336 A C -0.472 177.150 177.584 0.064 0.000 1.193 336 A CA 1.806 53.823 52.037 -0.033 0.000 0.629 336 A CB -1.726 16.882 19.000 -0.653 0.000 0.826 336 A HN 0.273 nan 8.150 nan 0.000 0.447 337 P HA -0.127 nan 4.420 nan 0.000 0.234 337 P C 0.486 177.825 177.300 0.065 0.000 1.162 337 P CA 1.376 64.487 63.100 0.019 0.000 0.759 337 P CB -0.126 31.568 31.700 -0.011 0.000 0.813 338 R N -2.585 117.971 120.500 0.093 0.000 2.534 338 R HA 0.161 4.497 4.340 -0.007 0.000 0.438 338 R C 0.945 177.310 176.300 0.108 0.000 0.913 338 R CA -0.023 56.130 56.100 0.087 0.000 1.130 338 R CB -0.805 29.529 30.300 0.058 0.000 1.611 338 R HN 0.009 nan 8.270 nan 0.000 0.571 339 V N 0.479 120.489 119.914 0.161 0.000 2.913 339 V HA -0.132 3.985 4.120 -0.007 0.000 0.260 339 V C 1.088 177.239 176.094 0.094 0.000 1.098 339 V CA 1.366 63.748 62.300 0.137 0.000 1.121 339 V CB -0.838 31.092 31.823 0.177 0.000 0.714 339 V HN 0.682 nan 8.190 nan 0.000 0.487 340 K N -0.155 120.304 120.400 0.098 0.000 3.003 340 K HA -0.210 4.106 4.320 -0.007 0.000 0.257 340 K C -0.069 176.573 176.600 0.069 0.000 0.958 340 K CA 0.970 57.306 56.287 0.081 0.000 0.707 340 K CB -2.537 30.011 32.500 0.080 0.000 1.279 340 K HN 1.281 nan 8.250 nan 0.000 0.479 341 A N 0.519 123.366 122.820 0.046 0.000 2.371 341 A HA 0.468 4.784 4.320 -0.007 0.000 0.311 341 A C 0.604 178.192 177.584 0.006 0.000 1.068 341 A CA -0.977 51.081 52.037 0.034 0.000 0.744 341 A CB 1.481 20.493 19.000 0.021 0.000 1.239 341 A HN 0.152 nan 8.150 nan 0.000 0.435 342 K N 0.833 121.246 120.400 0.022 0.000 2.155 342 K HA 0.116 4.432 4.320 -0.007 0.000 0.203 342 K C 0.060 176.646 176.600 -0.023 0.000 1.052 342 K CA 1.366 57.660 56.287 0.012 0.000 0.948 342 K CB -0.122 32.397 32.500 0.032 0.000 0.728 342 K HN 0.733 nan 8.250 nan 0.000 0.448 343 I N 1.212 121.765 120.570 -0.028 0.000 2.465 343 I HA 0.278 4.444 4.170 -0.007 0.000 0.291 343 I C -0.486 175.574 176.117 -0.094 0.000 1.014 343 I CA -0.626 60.636 61.300 -0.062 0.000 1.093 343 I CB 1.982 39.968 38.000 -0.023 0.000 1.267 343 I HN -0.182 nan 8.210 nan 0.000 0.431 344 I N 5.706 126.176 120.570 -0.167 0.000 2.354 344 I HA 0.387 4.553 4.170 -0.007 0.000 0.286 344 I C 0.256 176.291 176.117 -0.137 0.000 1.007 344 I CA -0.388 60.800 61.300 -0.186 0.000 1.167 344 I CB 1.562 39.353 38.000 -0.350 0.000 1.320 344 I HN 0.615 nan 8.210 nan 0.000 0.458 345 A N 6.173 128.945 122.820 -0.079 0.000 2.506 345 A HA 0.288 4.604 4.320 -0.007 0.000 0.320 345 A C 0.285 177.838 177.584 -0.052 0.000 1.424 345 A CA -0.412 51.586 52.037 -0.066 0.000 1.044 345 A CB -0.279 18.698 19.000 -0.039 0.000 1.140 345 A HN 0.719 nan 8.150 nan 0.000 0.538 346 E N 2.415 122.578 120.200 -0.061 0.000 1.774 346 E HA 0.121 4.467 4.350 -0.007 0.000 0.265 346 E C 1.365 177.952 176.600 -0.022 0.000 1.207 346 E CA 0.125 56.506 56.400 -0.032 0.000 1.054 346 E CB 0.369 30.052 29.700 -0.028 0.000 1.074 346 E HN 0.827 nan 8.360 nan 0.000 0.433 347 G N 2.252 111.046 108.800 -0.010 0.000 2.430 347 G HA2 -0.021 3.935 3.960 -0.007 0.000 0.216 347 G HA3 -0.021 3.935 3.960 -0.007 0.000 0.216 347 G C 0.716 175.623 174.900 0.011 0.000 1.146 347 G CA 0.370 45.465 45.100 -0.009 0.000 0.793 347 G HN 0.493 nan 8.290 nan 0.000 0.537 348 A N 0.029 122.866 122.820 0.029 0.000 2.271 348 A HA 0.536 4.852 4.320 -0.007 0.000 0.288 348 A C 0.108 177.738 177.584 0.076 0.000 1.094 348 A CA -0.632 51.434 52.037 0.048 0.000 0.828 348 A CB 0.391 19.419 19.000 0.048 0.000 1.091 348 A HN 0.208 nan 8.150 nan 0.000 0.493 349 N N 0.178 118.947 118.700 0.114 0.000 2.488 349 N HA 0.313 5.049 4.740 -0.007 0.000 0.274 349 N C 0.851 176.528 175.510 0.278 0.000 1.111 349 N CA 1.236 54.403 53.050 0.195 0.000 0.974 349 N CB 1.037 39.668 38.487 0.240 0.000 1.089 349 N HN 1.151 nan 8.380 nan 0.000 0.465 350 G N 3.390 112.393 108.800 0.337 0.000 2.412 350 G HA2 -0.193 3.763 3.960 -0.007 0.000 0.297 350 G HA3 -0.193 3.763 3.960 -0.007 0.000 0.297 350 G C -1.751 173.314 174.900 0.275 0.000 0.965 350 G CA -0.359 45.007 45.100 0.444 0.000 1.134 350 G HN 0.518 nan 8.290 nan 0.000 0.511 351 P HA 0.042 nan 4.420 nan 0.000 0.221 351 P C 1.346 178.738 177.300 0.154 0.000 1.155 351 P CA 1.756 64.924 63.100 0.113 0.000 0.812 351 P CB 0.356 32.102 31.700 0.077 0.000 0.801 352 T N -2.640 112.030 114.554 0.194 0.000 2.794 352 T HA 0.407 4.754 4.350 -0.007 0.000 0.280 352 T C 0.111 175.002 174.700 0.319 0.000 0.987 352 T CA -0.504 61.754 62.100 0.263 0.000 0.993 352 T CB 0.422 69.498 68.868 0.347 0.000 0.939 352 T HN -0.259 nan 8.240 nan 0.000 0.449 353 T N 6.158 120.869 114.554 0.262 0.000 2.898 353 T HA 0.238 4.584 4.350 -0.007 0.000 0.301 353 T C -1.384 173.465 174.700 0.248 0.000 1.049 353 T CA -1.012 61.232 62.100 0.239 0.000 1.095 353 T CB 0.919 69.851 68.868 0.105 0.000 0.976 353 T HN 0.440 nan 8.240 nan 0.000 0.539 354 P HA -0.163 nan 4.420 nan 0.000 0.214 354 P C 1.873 179.217 177.300 0.073 0.000 1.163 354 P CA 1.051 64.278 63.100 0.211 0.000 0.889 354 P CB 0.156 31.870 31.700 0.024 0.000 0.790 355 Q N -0.743 119.063 119.800 0.008 0.000 2.045 355 Q HA -0.179 4.157 4.340 -0.007 0.000 0.206 355 Q C 2.281 178.200 176.000 -0.135 0.000 0.991 355 Q CA 2.194 57.966 55.803 -0.052 0.000 0.851 355 Q CB -1.527 27.179 28.738 -0.054 0.000 0.911 355 Q HN 0.184 nan 8.270 nan 0.000 0.418 356 A N 1.462 124.181 122.820 -0.169 0.000 1.940 356 A HA -0.220 4.096 4.320 -0.007 0.000 0.219 356 A C 1.873 179.070 177.584 -0.645 0.000 1.176 356 A CA 1.791 53.541 52.037 -0.479 0.000 0.631 356 A CB -0.508 18.322 19.000 -0.283 0.000 0.814 356 A HN 0.314 nan 8.150 nan 0.000 0.446 357 D N -0.490 119.845 120.400 -0.108 0.000 2.092 357 D HA -0.181 4.455 4.640 -0.007 0.000 0.193 357 D C 1.947 178.245 176.300 -0.003 0.000 0.994 357 D CA 1.621 55.678 54.000 0.093 0.000 0.828 357 D CB -0.214 40.669 40.800 0.137 0.000 0.963 357 D HN 0.577 nan 8.370 nan 0.000 0.450 358 K N 0.830 121.201 120.400 -0.048 0.000 2.020 358 K HA -0.192 4.124 4.320 -0.007 0.000 0.212 358 K C 2.380 178.937 176.600 -0.072 0.000 1.050 358 K CA 1.101 57.363 56.287 -0.042 0.000 0.929 358 K CB -0.256 32.216 32.500 -0.047 0.000 0.714 358 K HN 0.085 nan 8.250 nan 0.000 0.443 359 I N 0.398 120.856 120.570 -0.188 0.000 2.099 359 I HA -0.313 3.853 4.170 -0.007 0.000 0.239 359 I C 2.201 178.261 176.117 -0.094 0.000 1.066 359 I CA 1.708 62.888 61.300 -0.200 0.000 1.324 359 I CB -0.419 37.365 38.000 -0.360 0.000 1.037 359 I HN 0.170 nan 8.210 nan 0.000 0.401 360 F N 0.454 120.414 119.950 0.016 0.000 2.115 360 F HA -0.306 4.217 4.527 -0.007 0.000 0.300 360 F C 2.439 178.246 175.800 0.012 0.000 1.092 360 F CA 0.984 58.992 58.000 0.013 0.000 1.245 360 F CB -0.517 38.487 39.000 0.007 0.000 0.995 360 F HN 0.044 nan 8.300 nan 0.000 0.481 361 L N -0.042 121.284 121.223 0.171 0.000 1.994 361 L HA -0.232 4.104 4.340 -0.007 0.000 0.208 361 L C 2.429 179.345 176.870 0.078 0.000 1.071 361 L CA 1.584 56.486 54.840 0.104 0.000 0.745 361 L CB -0.681 41.417 42.059 0.065 0.000 0.892 361 L HN 0.194 nan 8.230 nan 0.000 0.431 362 E N -0.131 120.100 120.200 0.052 0.000 2.023 362 E HA -0.222 4.124 4.350 -0.007 0.000 0.196 362 E C 2.185 178.818 176.600 0.054 0.000 1.003 362 E CA 1.029 57.451 56.400 0.037 0.000 0.809 362 E CB -0.147 29.560 29.700 0.011 0.000 0.755 362 E HN 0.343 nan 8.360 nan 0.000 0.449 363 R N 0.828 121.372 120.500 0.074 0.000 2.355 363 R HA -0.090 4.246 4.340 -0.007 0.000 0.219 363 R C 0.371 176.728 176.300 0.094 0.000 1.107 363 R CA 0.442 56.597 56.100 0.091 0.000 1.021 363 R CB -0.685 29.698 30.300 0.137 0.000 0.852 363 R HN 0.348 nan 8.270 nan 0.000 0.475 364 N N 0.461 119.219 118.700 0.096 0.000 2.725 364 N HA -0.170 4.566 4.740 -0.007 0.000 0.256 364 N C -1.181 174.382 175.510 0.089 0.000 1.087 364 N CA 0.273 53.373 53.050 0.084 0.000 0.690 364 N CB -0.786 37.738 38.487 0.062 0.000 0.891 364 N HN 0.173 nan 8.380 nan 0.000 0.553 365 I N 1.357 121.994 120.570 0.112 0.000 2.530 365 I HA 0.362 4.528 4.170 -0.007 0.000 0.297 365 I C 0.522 176.652 176.117 0.022 0.000 1.011 365 I CA -0.648 60.688 61.300 0.060 0.000 1.107 365 I CB 1.967 39.995 38.000 0.047 0.000 1.285 365 I HN 0.138 nan 8.210 nan 0.000 0.436 366 M N 6.177 125.755 119.600 -0.036 0.000 2.088 366 M HA 0.417 4.893 4.480 -0.007 0.000 0.346 366 M C -1.486 174.715 176.300 -0.165 0.000 1.111 366 M CA -0.582 54.672 55.300 -0.078 0.000 1.017 366 M CB 0.949 33.511 32.600 -0.064 0.000 1.568 366 M HN 0.321 nan 8.290 nan 0.000 0.445 367 V N 7.279 127.088 119.914 -0.174 0.000 2.328 367 V HA 0.344 4.460 4.120 -0.007 0.000 0.278 367 V C 0.087 176.049 176.094 -0.220 0.000 1.021 367 V CA -0.592 61.583 62.300 -0.208 0.000 0.838 367 V CB 0.982 32.709 31.823 -0.160 0.000 0.999 367 V HN 0.764 nan 8.190 nan 0.000 0.447 368 I N 7.704 128.124 120.570 -0.251 0.000 2.436 368 I HA 0.203 4.369 4.170 -0.007 0.000 0.289 368 I C -2.074 173.960 176.117 -0.138 0.000 1.083 368 I CA -1.625 59.501 61.300 -0.290 0.000 1.372 368 I CB 1.006 38.824 38.000 -0.303 0.000 1.408 368 I HN 0.386 nan 8.210 nan 0.000 0.516 369 P HA -0.093 nan 4.420 nan 0.000 0.263 369 P C 0.314 177.619 177.300 0.008 0.000 1.175 369 P CA 0.049 63.127 63.100 -0.037 0.000 0.761 369 P CB 0.416 32.113 31.700 -0.005 0.000 0.794 370 D N 4.041 124.442 120.400 0.001 0.000 2.218 370 D HA -0.156 4.480 4.640 -0.007 0.000 0.204 370 D C 1.541 177.852 176.300 0.018 0.000 0.976 370 D CA 0.813 54.818 54.000 0.009 0.000 0.853 370 D CB -0.562 40.268 40.800 0.049 0.000 0.939 370 D HN 0.258 nan 8.370 nan 0.000 0.481 371 L N -0.583 120.670 121.223 0.049 0.000 2.551 371 L HA -0.167 4.169 4.340 -0.007 0.000 0.230 371 L C 1.251 178.165 176.870 0.074 0.000 1.163 371 L CA 1.411 56.276 54.840 0.042 0.000 0.826 371 L CB -0.325 41.746 42.059 0.021 0.000 0.943 371 L HN 0.177 nan 8.230 nan 0.000 0.452 372 Y N -2.380 117.896 120.300 -0.041 0.000 2.728 372 Y HA 0.076 4.622 4.550 -0.006 0.000 0.267 372 Y C 1.892 177.780 175.900 -0.020 0.000 1.169 372 Y CA -0.085 57.996 58.100 -0.032 0.000 1.168 372 Y CB -0.238 38.208 38.460 -0.023 0.000 1.370 372 Y HN -0.166 nan 8.280 nan 0.000 0.482 373 L N 1.989 122.971 121.223 -0.401 0.000 2.046 373 L HA -0.192 4.144 4.340 -0.007 0.000 0.208 373 L C 0.440 177.134 176.870 -0.293 0.000 1.077 373 L CA 2.779 57.358 54.840 -0.435 0.000 0.747 373 L CB -0.770 41.182 42.059 -0.179 0.000 0.896 373 L HN 0.660 nan 8.230 nan 0.000 0.432 374 N N -0.875 117.722 118.700 -0.172 0.000 2.276 374 N HA 0.091 4.828 4.740 -0.007 0.000 0.212 374 N C 1.050 176.493 175.510 -0.112 0.000 1.127 374 N CA 0.593 53.574 53.050 -0.114 0.000 0.834 374 N CB 0.203 38.660 38.487 -0.050 0.000 1.014 374 N HN 0.119 nan 8.380 nan 0.000 0.491 375 A N 0.062 122.785 122.820 -0.161 0.000 2.209 375 A HA 0.187 4.503 4.320 -0.007 0.000 0.212 375 A C 2.123 179.629 177.584 -0.129 0.000 1.158 375 A CA 0.752 52.714 52.037 -0.127 0.000 0.742 375 A CB -0.896 18.027 19.000 -0.128 0.000 0.790 375 A HN 0.444 nan 8.150 nan 0.000 0.472 376 G N -0.460 108.258 108.800 -0.137 0.000 2.471 376 G HA2 0.087 4.043 3.960 -0.007 0.000 0.219 376 G HA3 0.087 4.043 3.960 -0.007 0.000 0.219 376 G C 1.309 176.142 174.900 -0.112 0.000 1.125 376 G CA 1.067 46.098 45.100 -0.115 0.000 0.775 376 G HN 0.584 nan 8.290 nan 0.000 0.548 377 G N 0.815 109.559 108.800 -0.094 0.000 2.395 377 G HA2 -0.077 3.879 3.960 -0.007 0.000 0.214 377 G HA3 -0.077 3.879 3.960 -0.007 0.000 0.214 377 G C 1.875 176.730 174.900 -0.074 0.000 1.177 377 G CA 1.552 46.605 45.100 -0.078 0.000 0.794 377 G HN 0.549 nan 8.290 nan 0.000 0.532 378 V N -0.687 119.191 119.914 -0.058 0.000 2.626 378 V HA -0.087 4.029 4.120 -0.007 0.000 0.252 378 V C 2.667 178.715 176.094 -0.077 0.000 1.067 378 V CA 2.279 64.569 62.300 -0.017 0.000 1.081 378 V CB -1.331 30.499 31.823 0.011 0.000 0.686 378 V HN 0.248 nan 8.190 nan 0.000 0.468 379 T N 1.282 115.715 114.554 -0.201 0.000 2.668 379 T HA -0.119 4.227 4.350 -0.007 0.000 0.262 379 T C 2.019 176.231 174.700 -0.813 0.000 1.045 379 T CA 1.986 63.831 62.100 -0.424 0.000 1.152 379 T CB -0.434 68.216 68.868 -0.365 0.000 0.864 379 T HN 0.371 nan 8.240 nan 0.000 0.419 380 V N 1.385 120.952 119.914 -0.577 0.000 2.490 380 V HA -0.141 3.975 4.120 -0.007 0.000 0.250 380 V C 2.688 178.669 176.094 -0.190 0.000 1.061 380 V CA 1.581 63.615 62.300 -0.444 0.000 1.064 380 V CB -0.791 30.942 31.823 -0.150 0.000 0.670 380 V HN 0.419 nan 8.190 nan 0.000 0.461 381 S N -1.421 114.220 115.700 -0.098 0.000 2.423 381 S HA -0.165 4.301 4.470 -0.007 0.000 0.231 381 S C 1.855 176.553 174.600 0.163 0.000 1.014 381 S CA 1.194 59.412 58.200 0.030 0.000 0.965 381 S CB -0.316 62.914 63.200 0.049 0.000 0.785 381 S HN 0.738 nan 8.310 nan 0.000 0.495 382 Y N 1.145 121.447 120.300 0.003 0.000 2.263 382 Y HA 0.004 4.550 4.550 -0.007 0.000 0.292 382 Y C 1.394 177.451 175.900 0.262 0.000 1.130 382 Y CA 1.078 59.269 58.100 0.153 0.000 1.179 382 Y CB -0.513 37.899 38.460 -0.080 0.000 0.998 382 Y HN 0.248 nan 8.280 nan 0.000 0.532 383 F N 0.567 120.499 119.950 -0.031 0.000 2.604 383 F HA -0.060 4.463 4.527 -0.006 0.000 0.298 383 F C 2.469 178.223 175.800 -0.076 0.000 1.131 383 F CA 0.938 58.863 58.000 -0.125 0.000 1.457 383 F CB -1.125 37.854 39.000 -0.036 0.000 1.095 383 F HN 0.269 nan 8.300 nan 0.000 0.574 384 Q N 0.178 120.058 119.800 0.134 0.000 2.165 384 Q HA -0.047 4.289 4.340 -0.007 0.000 0.197 384 Q C 2.417 178.439 176.000 0.038 0.000 0.952 384 Q CA 0.584 56.428 55.803 0.069 0.000 0.848 384 Q CB 0.055 28.818 28.738 0.042 0.000 0.931 384 Q HN 0.392 nan 8.270 nan 0.000 0.470 385 I N 0.598 121.209 120.570 0.068 0.000 2.179 385 I HA -0.266 3.900 4.170 -0.007 0.000 0.242 385 I C 1.790 177.910 176.117 0.004 0.000 1.088 385 I CA 0.818 62.151 61.300 0.056 0.000 1.357 385 I CB -0.024 38.073 38.000 0.162 0.000 1.051 385 I HN 0.316 nan 8.210 nan 0.000 0.409 386 L N 1.355 122.549 121.223 -0.048 0.000 2.013 386 L HA -0.298 4.038 4.340 -0.007 0.000 0.212 386 L C 2.523 179.345 176.870 -0.079 0.000 1.073 386 L CA 1.986 56.757 54.840 -0.115 0.000 0.753 386 L CB -1.184 40.722 42.059 -0.256 0.000 0.890 386 L HN 0.249 nan 8.230 nan 0.000 0.432 387 K N -0.813 119.560 120.400 -0.045 0.000 2.032 387 K HA -0.209 4.107 4.320 -0.007 0.000 0.209 387 K C 1.927 178.460 176.600 -0.111 0.000 1.048 387 K CA 1.673 57.934 56.287 -0.042 0.000 0.927 387 K CB -0.054 32.451 32.500 0.009 0.000 0.712 387 K HN 0.303 nan 8.250 nan 0.000 0.441 388 N N 1.047 119.676 118.700 -0.119 0.000 2.149 388 N HA -0.158 4.579 4.740 -0.007 0.000 0.188 388 N C 1.812 177.062 175.510 -0.434 0.000 1.019 388 N CA 1.189 54.114 53.050 -0.208 0.000 0.857 388 N CB -0.263 38.164 38.487 -0.099 0.000 0.997 388 N HN 0.232 nan 8.380 nan 0.000 0.426 389 L N 0.774 121.840 121.223 -0.262 0.000 2.017 389 L HA -0.115 4.221 4.340 -0.007 0.000 0.208 389 L C 1.598 178.313 176.870 -0.259 0.000 1.073 389 L CA 1.065 55.764 54.840 -0.236 0.000 0.745 389 L CB -0.632 41.386 42.059 -0.069 0.000 0.894 389 L HN 0.178 nan 8.230 nan 0.000 0.432 390 N N -0.304 118.297 118.700 -0.165 0.000 2.364 390 N HA -0.192 4.544 4.740 -0.007 0.000 0.183 390 N C 0.412 175.919 175.510 -0.004 0.000 1.022 390 N CA 0.881 53.887 53.050 -0.074 0.000 0.883 390 N CB -0.359 38.074 38.487 -0.089 0.000 0.965 390 N HN 0.431 nan 8.380 nan 0.000 0.438 391 H N -2.610 116.442 119.070 -0.031 0.000 3.047 391 H HA -0.127 4.425 4.556 -0.007 0.000 0.263 391 H C -0.802 174.500 175.328 -0.044 0.000 1.168 391 H CA 0.753 56.781 56.048 -0.034 0.000 1.152 391 H CB -1.613 28.131 29.762 -0.030 0.000 1.278 391 H HN 0.019 nan 8.280 nan 0.000 0.339 392 V N -1.298 118.620 119.914 0.007 0.000 2.808 392 V HA 0.502 4.618 4.120 -0.007 0.000 0.308 392 V C 0.296 176.369 176.094 -0.035 0.000 1.099 392 V CA -0.664 61.622 62.300 -0.024 0.000 0.920 392 V CB 2.342 34.119 31.823 -0.078 0.000 1.014 392 V HN 0.259 nan 8.190 nan 0.000 0.425 393 S N 2.332 118.032 115.700 -0.001 0.000 2.549 393 S HA 0.460 4.926 4.470 -0.007 0.000 0.279 393 S C -0.426 174.190 174.600 0.026 0.000 1.321 393 S CA -0.389 57.839 58.200 0.047 0.000 1.054 393 S CB 0.115 63.365 63.200 0.084 0.000 0.899 393 S HN 0.688 nan 8.310 nan 0.000 0.497 394 Y N 2.358 122.631 120.300 -0.045 0.000 2.810 394 Y HA 0.268 4.814 4.550 -0.007 0.000 0.332 394 Y C 1.666 177.442 175.900 -0.207 0.000 1.243 394 Y CA 2.005 60.037 58.100 -0.113 0.000 1.537 394 Y CB -0.125 38.282 38.460 -0.089 0.000 1.265 394 Y HN 1.135 nan 8.280 nan 0.000 0.572 395 G N 3.407 111.948 108.800 -0.431 0.000 2.527 395 G HA2 -0.456 3.501 3.960 -0.007 0.000 0.218 395 G HA3 -0.456 3.501 3.960 -0.007 0.000 0.218 395 G C 1.243 175.398 174.900 -1.242 0.000 1.177 395 G CA 0.616 44.947 45.100 -1.281 0.000 0.695 395 G HN 0.750 nan 8.290 nan 0.000 0.517 396 R N 1.417 121.667 120.500 -0.417 0.000 2.234 396 R HA -0.118 4.218 4.340 -0.007 0.000 0.262 396 R C 2.362 178.608 176.300 -0.091 0.000 1.150 396 R CA 2.883 58.968 56.100 -0.026 0.000 0.981 396 R CB -1.026 29.297 30.300 0.038 0.000 0.899 396 R HN 0.634 nan 8.270 nan 0.000 0.458 397 L N -0.688 120.413 121.223 -0.204 0.000 2.270 397 L HA 0.024 4.360 4.340 -0.007 0.000 0.210 397 L C 2.187 178.975 176.870 -0.137 0.000 1.104 397 L CA 1.518 56.271 54.840 -0.146 0.000 0.804 397 L CB -0.285 41.677 42.059 -0.162 0.000 0.937 397 L HN 0.603 nan 8.230 nan 0.000 0.450 398 T N -4.708 109.704 114.554 -0.237 0.000 3.018 398 T HA 0.043 4.389 4.350 -0.007 0.000 0.246 398 T C 1.672 176.362 174.700 -0.017 0.000 1.026 398 T CA -0.107 61.919 62.100 -0.123 0.000 1.081 398 T CB -0.495 68.290 68.868 -0.137 0.000 0.970 398 T HN 0.064 nan 8.240 nan 0.000 0.475 399 F N 2.437 122.398 119.950 0.018 0.000 2.068 399 F HA -0.319 4.204 4.527 -0.007 0.000 0.289 399 F C 2.685 178.476 175.800 -0.016 0.000 1.089 399 F CA 2.165 60.161 58.000 -0.005 0.000 1.263 399 F CB -0.330 38.662 39.000 -0.013 0.000 0.955 399 F HN 0.187 nan 8.300 nan 0.000 0.501 400 K N -0.623 119.907 120.400 0.216 0.000 1.985 400 K HA -0.255 4.061 4.320 -0.007 0.000 0.210 400 K C 2.112 178.763 176.600 0.084 0.000 1.047 400 K CA 1.711 58.069 56.287 0.117 0.000 0.932 400 K CB -0.673 31.895 32.500 0.112 0.000 0.716 400 K HN 0.263 nan 8.250 nan 0.000 0.439 401 Y N 2.178 122.492 120.300 0.023 0.000 2.081 401 Y HA -0.281 4.265 4.550 -0.007 0.000 0.280 401 Y C 2.261 178.165 175.900 0.007 0.000 1.163 401 Y CA 1.994 60.103 58.100 0.015 0.000 1.135 401 Y CB -0.160 38.297 38.460 -0.005 0.000 0.970 401 Y HN 0.218 nan 8.280 nan 0.000 0.498 402 E N 0.248 120.499 120.200 0.085 0.000 2.065 402 E HA -0.311 4.035 4.350 -0.007 0.000 0.201 402 E C 2.405 178.929 176.600 -0.126 0.000 1.016 402 E CA 1.730 58.133 56.400 0.006 0.000 0.818 402 E CB -0.408 29.323 29.700 0.051 0.000 0.749 402 E HN 0.488 nan 8.360 nan 0.000 0.453 403 R N 0.565 120.976 120.500 -0.149 0.000 2.075 403 R HA -0.153 4.183 4.340 -0.007 0.000 0.230 403 R C 1.869 177.929 176.300 -0.400 0.000 1.140 403 R CA 1.914 57.812 56.100 -0.337 0.000 0.928 403 R CB -0.201 29.929 30.300 -0.284 0.000 0.834 403 R HN 0.045 nan 8.270 nan 0.000 0.429 404 D N 0.198 120.462 120.400 -0.227 0.000 2.177 404 D HA -0.198 4.438 4.640 -0.007 0.000 0.189 404 D C 1.948 178.217 176.300 -0.051 0.000 1.002 404 D CA 1.723 55.649 54.000 -0.124 0.000 0.845 404 D CB -0.722 40.049 40.800 -0.047 0.000 0.960 404 D HN 0.142 nan 8.370 nan 0.000 0.447 405 S N -0.088 115.509 115.700 -0.172 0.000 2.372 405 S HA -0.226 4.240 4.470 -0.007 0.000 0.227 405 S C 1.760 176.362 174.600 0.003 0.000 1.044 405 S CA 1.402 59.532 58.200 -0.116 0.000 1.050 405 S CB -0.441 62.523 63.200 -0.394 0.000 0.901 405 S HN 0.289 nan 8.310 nan 0.000 0.447 406 N N -0.943 117.711 118.700 -0.076 0.000 2.061 406 N HA -0.157 4.579 4.740 -0.007 0.000 0.193 406 N C 1.676 177.248 175.510 0.104 0.000 1.030 406 N CA 1.740 54.793 53.050 0.005 0.000 0.856 406 N CB -0.242 38.190 38.487 -0.092 0.000 1.023 406 N HN 0.542 nan 8.380 nan 0.000 0.424 407 Y N -0.033 120.265 120.300 -0.004 0.000 2.128 407 Y HA -0.262 4.284 4.550 -0.006 0.000 0.284 407 Y C 2.417 178.278 175.900 -0.065 0.000 1.154 407 Y CA 1.053 59.119 58.100 -0.056 0.000 1.149 407 Y CB -0.296 38.072 38.460 -0.153 0.000 0.976 407 Y HN 0.285 nan 8.280 nan 0.000 0.505 408 H N -0.442 118.707 119.070 0.133 0.000 2.319 408 H HA -0.239 4.313 4.556 -0.007 0.000 0.299 408 H C 2.216 177.572 175.328 0.046 0.000 1.092 408 H CA 1.810 57.893 56.048 0.057 0.000 1.302 408 H CB -0.369 29.396 29.762 0.005 0.000 1.373 408 H HN 0.262 nan 8.280 nan 0.000 0.497 409 L N 0.291 121.618 121.223 0.174 0.000 1.990 409 L HA -0.233 4.104 4.340 -0.007 0.000 0.213 409 L C 1.951 178.868 176.870 0.078 0.000 1.072 409 L CA 1.416 56.317 54.840 0.102 0.000 0.755 409 L CB -0.324 41.786 42.059 0.085 0.000 0.889 409 L HN 0.265 nan 8.230 nan 0.000 0.432 410 L N -1.242 120.042 121.223 0.102 0.000 1.976 410 L HA -0.276 4.060 4.340 -0.007 0.000 0.209 410 L C 2.657 179.550 176.870 0.039 0.000 1.071 410 L CA 1.697 56.577 54.840 0.066 0.000 0.746 410 L CB -0.577 41.551 42.059 0.115 0.000 0.890 410 L HN 0.402 nan 8.230 nan 0.000 0.432 411 M N -0.213 119.418 119.600 0.051 0.000 2.337 411 M HA -0.195 4.281 4.480 -0.007 0.000 0.261 411 M C 2.132 178.447 176.300 0.025 0.000 1.067 411 M CA 1.540 56.854 55.300 0.024 0.000 1.074 411 M CB -0.336 32.279 32.600 0.024 0.000 1.395 411 M HN 0.123 nan 8.290 nan 0.000 0.431 412 S N -0.594 115.129 115.700 0.038 0.000 2.325 412 S HA -0.130 4.336 4.470 -0.007 0.000 0.213 412 S C 1.904 176.498 174.600 -0.010 0.000 1.031 412 S CA 1.505 59.717 58.200 0.021 0.000 0.984 412 S CB -1.121 62.094 63.200 0.025 0.000 0.939 412 S HN 0.593 nan 8.310 nan 0.000 0.438 413 V N 1.929 121.832 119.914 -0.018 0.000 2.317 413 V HA -0.343 3.773 4.120 -0.007 0.000 0.251 413 V C 2.162 178.216 176.094 -0.066 0.000 1.065 413 V CA 2.678 64.949 62.300 -0.047 0.000 1.049 413 V CB -1.031 30.761 31.823 -0.052 0.000 0.651 413 V HN 0.572 nan 8.190 nan 0.000 0.450 414 Q N 0.209 119.979 119.800 -0.050 0.000 1.895 414 Q HA -0.307 4.029 4.340 -0.007 0.000 0.217 414 Q C 2.333 178.292 176.000 -0.068 0.000 1.003 414 Q CA 2.850 58.617 55.803 -0.061 0.000 0.871 414 Q CB -0.475 28.237 28.738 -0.042 0.000 0.941 414 Q HN 0.817 nan 8.270 nan 0.000 0.421 415 E N -0.218 119.956 120.200 -0.043 0.000 2.147 415 E HA -0.236 4.110 4.350 -0.007 0.000 0.199 415 E C 2.183 178.753 176.600 -0.052 0.000 1.005 415 E CA 1.387 57.765 56.400 -0.037 0.000 0.810 415 E CB -0.092 29.599 29.700 -0.015 0.000 0.736 415 E HN 0.308 nan 8.360 nan 0.000 0.460 416 S N 0.714 116.379 115.700 -0.058 0.000 2.365 416 S HA -0.180 4.286 4.470 -0.007 0.000 0.225 416 S C 1.983 176.507 174.600 -0.127 0.000 1.039 416 S CA 1.030 59.187 58.200 -0.071 0.000 1.033 416 S CB -0.241 62.919 63.200 -0.067 0.000 0.887 416 S HN 0.215 nan 8.310 nan 0.000 0.447 417 L N 1.310 122.421 121.223 -0.188 0.000 2.027 417 L HA -0.116 4.220 4.340 -0.007 0.000 0.206 417 L C 2.642 179.335 176.870 -0.295 0.000 1.074 417 L CA 1.284 55.908 54.840 -0.360 0.000 0.745 417 L CB -0.818 41.018 42.059 -0.372 0.000 0.898 417 L HN 0.363 nan 8.230 nan 0.000 0.433 418 E N 0.283 120.395 120.200 -0.146 0.000 2.038 418 E HA -0.286 4.060 4.350 -0.007 0.000 0.195 418 E C 2.234 178.832 176.600 -0.004 0.000 1.000 418 E CA 1.144 57.511 56.400 -0.057 0.000 0.803 418 E CB -0.325 29.352 29.700 -0.038 0.000 0.750 418 E HN 0.362 nan 8.360 nan 0.000 0.448 419 R N 1.375 121.866 120.500 -0.015 0.000 2.133 419 R HA -0.239 4.097 4.340 -0.007 0.000 0.247 419 R C 2.162 178.498 176.300 0.061 0.000 1.151 419 R CA 1.923 58.033 56.100 0.017 0.000 0.971 419 R CB -0.006 30.297 30.300 0.004 0.000 0.866 419 R HN -0.071 nan 8.270 nan 0.000 0.447 420 K N 0.147 120.591 120.400 0.073 0.000 1.991 420 K HA -0.026 4.290 4.320 -0.007 0.000 0.208 420 K C 1.120 177.961 176.600 0.402 0.000 1.038 420 K CA 1.414 57.831 56.287 0.217 0.000 0.943 420 K CB -0.237 32.424 32.500 0.268 0.000 0.736 420 K HN 0.175 nan 8.250 nan 0.000 0.440 421 F N 1.818 121.784 119.950 0.026 0.000 2.743 421 F HA 0.105 4.629 4.527 -0.006 0.000 0.298 421 F C 1.575 177.398 175.800 0.038 0.000 1.287 421 F CA -0.635 57.393 58.000 0.048 0.000 1.436 421 F CB -0.943 38.087 39.000 0.050 0.000 1.099 421 F HN 0.318 nan 8.300 nan 0.000 0.516 422 G N 1.870 110.793 108.800 0.205 0.000 3.475 422 G HA2 -0.431 3.525 3.960 -0.007 0.000 0.670 422 G HA3 -0.431 3.525 3.960 -0.007 0.000 0.670 422 G C 1.328 176.281 174.900 0.087 0.000 0.911 422 G CA 1.023 46.192 45.100 0.116 0.000 0.746 422 G HN 0.286 nan 8.290 nan 0.000 1.236 423 K N -0.296 120.152 120.400 0.079 0.000 2.288 423 K HA 0.045 4.361 4.320 -0.007 0.000 0.201 423 K C 2.148 178.790 176.600 0.069 0.000 1.048 423 K CA 1.485 57.808 56.287 0.059 0.000 0.956 423 K CB -0.418 32.114 32.500 0.052 0.000 0.746 423 K HN 0.695 nan 8.250 nan 0.000 0.461 424 H N -0.880 118.219 119.070 0.047 0.000 2.299 424 H HA -0.061 4.491 4.556 -0.006 0.000 0.302 424 H C 1.796 177.164 175.328 0.067 0.000 1.078 424 H CA 1.734 57.807 56.048 0.042 0.000 1.323 424 H CB -0.022 29.756 29.762 0.026 0.000 1.381 424 H HN 0.219 nan 8.280 nan 0.000 0.498 425 G N -0.311 108.390 108.800 -0.165 0.000 2.440 425 G HA2 -0.191 3.765 3.960 -0.007 0.000 0.218 425 G HA3 -0.191 3.765 3.960 -0.007 0.000 0.218 425 G C 1.524 176.347 174.900 -0.127 0.000 1.154 425 G CA 1.307 46.322 45.100 -0.142 0.000 0.767 425 G HN 0.803 nan 8.290 nan 0.000 0.552 426 G N -0.785 107.983 108.800 -0.054 0.000 4.297 426 G HA2 -0.354 3.602 3.960 -0.007 0.000 0.359 426 G HA3 -0.354 3.602 3.960 -0.007 0.000 0.359 426 G C 0.572 175.449 174.900 -0.038 0.000 1.454 426 G CA 1.348 46.426 45.100 -0.036 0.000 1.272 426 G HN 1.053 nan 8.290 nan 0.000 0.797 427 T N 2.201 116.723 114.554 -0.054 0.000 2.892 427 T HA 0.541 4.887 4.350 -0.007 0.000 0.311 427 T C -0.103 174.564 174.700 -0.055 0.000 1.033 427 T CA -0.286 61.785 62.100 -0.048 0.000 0.991 427 T CB 0.909 69.754 68.868 -0.039 0.000 0.981 427 T HN 0.737 nan 8.240 nan 0.000 0.457 428 I N 2.914 123.450 120.570 -0.057 0.000 2.361 428 I HA 0.429 4.595 4.170 -0.007 0.000 0.282 428 I C -2.951 173.134 176.117 -0.054 0.000 1.075 428 I CA -3.591 57.674 61.300 -0.058 0.000 1.205 428 I CB 0.022 37.977 38.000 -0.075 0.000 1.406 428 I HN 0.173 nan 8.210 nan 0.000 0.481 429 P HA 0.322 nan 4.420 nan 0.000 0.276 429 P C -0.472 176.804 177.300 -0.040 0.000 1.230 429 P CA -0.158 62.915 63.100 -0.045 0.000 0.776 429 P CB 1.025 32.700 31.700 -0.042 0.000 0.888 430 I N 4.215 124.762 120.570 -0.039 0.000 2.330 430 I HA 0.306 4.472 4.170 -0.007 0.000 0.289 430 I C -0.170 175.939 176.117 -0.012 0.000 1.001 430 I CA -0.650 60.634 61.300 -0.028 0.000 1.193 430 I CB 1.173 39.156 38.000 -0.029 0.000 1.345 430 I HN 0.061 nan 8.210 nan 0.000 0.461 431 V N 7.840 127.757 119.914 0.004 0.000 2.588 431 V HA 0.454 4.570 4.120 -0.007 0.000 0.304 431 V C -2.047 174.102 176.094 0.090 0.000 1.042 431 V CA -1.432 60.887 62.300 0.031 0.000 0.877 431 V CB 2.145 33.971 31.823 0.005 0.000 0.996 431 V HN 0.612 nan 8.190 nan 0.000 0.425 432 P HA 0.130 nan 4.420 nan 0.000 0.268 432 P C 0.290 177.711 177.300 0.202 0.000 1.205 432 P CA 0.161 63.456 63.100 0.326 0.000 0.771 432 P CB 0.620 32.666 31.700 0.575 0.000 0.858 433 T N -0.420 114.244 114.554 0.184 0.000 2.619 433 T HA 0.178 4.524 4.350 -0.007 0.000 0.330 433 T C 1.513 176.288 174.700 0.126 0.000 1.037 433 T CA 0.253 62.425 62.100 0.120 0.000 1.005 433 T CB -0.048 68.881 68.868 0.103 0.000 1.084 433 T HN 0.420 nan 8.240 nan 0.000 0.521 434 A N 0.649 123.519 122.820 0.084 0.000 1.858 434 A HA -0.028 4.288 4.320 -0.007 0.000 0.216 434 A C 2.273 179.902 177.584 0.074 0.000 1.190 434 A CA 1.886 53.962 52.037 0.064 0.000 0.617 434 A CB -1.293 17.733 19.000 0.044 0.000 0.827 434 A HN 0.921 nan 8.150 nan 0.000 0.443 435 E N -0.715 119.539 120.200 0.090 0.000 2.033 435 E HA -0.199 4.147 4.350 -0.007 0.000 0.199 435 E C 1.665 178.346 176.600 0.136 0.000 1.011 435 E CA 1.525 57.984 56.400 0.099 0.000 0.815 435 E CB -0.622 29.140 29.700 0.103 0.000 0.755 435 E HN 0.591 nan 8.360 nan 0.000 0.451 436 F N 1.460 121.425 119.950 0.024 0.000 2.250 436 F HA -0.204 4.320 4.527 -0.006 0.000 0.301 436 F C 2.198 178.016 175.800 0.030 0.000 1.077 436 F CA 1.288 59.304 58.000 0.025 0.000 1.348 436 F CB -0.063 38.955 39.000 0.028 0.000 1.040 436 F HN -0.020 nan 8.300 nan 0.000 0.509 437 Q N 0.230 120.051 119.800 0.035 0.000 2.061 437 Q HA -0.234 4.102 4.340 -0.007 0.000 0.204 437 Q C 1.060 176.987 176.000 -0.122 0.000 0.984 437 Q CA 1.851 57.629 55.803 -0.041 0.000 0.846 437 Q CB -0.798 27.964 28.738 0.040 0.000 0.902 437 Q HN 0.406 nan 8.270 nan 0.000 0.421 438 D N -0.488 119.868 120.400 -0.073 0.000 2.504 438 D HA 0.028 4.664 4.640 -0.007 0.000 0.243 438 D C 0.453 176.691 176.300 -0.104 0.000 1.203 438 D CA 0.190 54.145 54.000 -0.074 0.000 0.847 438 D CB -0.054 40.730 40.800 -0.027 0.000 0.973 438 D HN 0.084 nan 8.370 nan 0.000 0.490 439 R N -0.858 119.513 120.500 -0.216 0.000 2.471 439 R HA 0.118 4.454 4.340 -0.007 0.000 0.326 439 R C 1.307 177.344 176.300 -0.438 0.000 0.875 439 R CA -0.136 55.823 56.100 -0.235 0.000 1.102 439 R CB 0.106 30.313 30.300 -0.155 0.000 1.749 439 R HN 0.101 nan 8.270 nan 0.000 0.487 440 I N 0.910 121.135 120.570 -0.575 0.000 2.454 440 I HA -0.119 4.047 4.170 -0.007 0.000 0.254 440 I C 1.259 177.154 176.117 -0.369 0.000 1.156 440 I CA 1.737 62.642 61.300 -0.658 0.000 1.433 440 I CB 0.285 37.959 38.000 -0.543 0.000 1.082 440 I HN -0.059 nan 8.210 nan 0.000 0.432 441 S N 0.583 116.162 115.700 -0.202 0.000 2.556 441 S HA 0.477 4.943 4.470 -0.007 0.000 0.216 441 S C 0.652 175.337 174.600 0.142 0.000 0.970 441 S CA 0.413 58.601 58.200 -0.020 0.000 0.912 441 S CB -0.560 62.640 63.200 0.001 0.000 0.790 441 S HN 0.826 nan 8.310 nan 0.000 0.504 442 G N 1.323 110.142 108.800 0.031 0.000 2.756 442 G HA2 0.119 4.075 3.960 -0.007 0.000 0.678 442 G HA3 0.119 4.075 3.960 -0.007 0.000 0.678 442 G C -0.214 174.769 174.900 0.138 0.000 1.349 442 G CA -0.795 44.350 45.100 0.074 0.000 0.847 442 G HN 0.693 nan 8.290 nan 0.000 0.548 443 A N 0.041 122.915 122.820 0.089 0.000 2.445 443 A HA 0.764 5.080 4.320 -0.007 0.000 0.242 443 A C 1.100 178.780 177.584 0.159 0.000 1.075 443 A CA 1.256 53.320 52.037 0.044 0.000 0.777 443 A CB 0.224 19.152 19.000 -0.121 0.000 1.013 443 A HN 2.477 nan 8.150 nan 0.000 0.493 444 S N 0.097 115.871 115.700 0.123 0.000 2.739 444 S HA 0.392 4.858 4.470 -0.007 0.000 0.306 444 S C 0.882 175.475 174.600 -0.012 0.000 1.115 444 S CA 0.123 58.471 58.200 0.246 0.000 0.985 444 S CB 1.185 64.498 63.200 0.189 0.000 1.133 444 S HN 0.847 nan 8.310 nan 0.000 0.541 445 E N 1.343 121.583 120.200 0.068 0.000 2.114 445 E HA -0.312 4.034 4.350 -0.007 0.000 0.199 445 E C 1.810 178.336 176.600 -0.124 0.000 1.008 445 E CA 1.931 58.323 56.400 -0.013 0.000 0.810 445 E CB -0.330 29.426 29.700 0.094 0.000 0.739 445 E HN 0.771 nan 8.360 nan 0.000 0.456 446 K N -0.143 120.173 120.400 -0.140 0.000 2.097 446 K HA -0.154 4.162 4.320 -0.007 0.000 0.205 446 K C 1.485 177.896 176.600 -0.315 0.000 1.050 446 K CA 1.616 57.742 56.287 -0.268 0.000 0.938 446 K CB -0.075 32.319 32.500 -0.176 0.000 0.718 446 K HN 0.023 nan 8.250 nan 0.000 0.442 447 D N 1.570 121.881 120.400 -0.149 0.000 2.084 447 D HA -0.102 4.534 4.640 -0.007 0.000 0.194 447 D C 2.056 178.264 176.300 -0.153 0.000 0.990 447 D CA 0.951 54.901 54.000 -0.084 0.000 0.826 447 D CB -0.139 40.617 40.800 -0.073 0.000 0.971 447 D HN 0.109 nan 8.370 nan 0.000 0.453 448 I N 0.798 121.178 120.570 -0.317 0.000 2.163 448 I HA -0.211 3.955 4.170 -0.007 0.000 0.243 448 I C 2.453 178.417 176.117 -0.255 0.000 1.085 448 I CA 0.785 61.833 61.300 -0.419 0.000 1.347 448 I CB -0.977 36.541 38.000 -0.803 0.000 1.044 448 I HN -0.064 nan 8.210 nan 0.000 0.408 449 V N 0.768 120.584 119.914 -0.165 0.000 2.220 449 V HA -0.328 3.788 4.120 -0.007 0.000 0.246 449 V C 2.406 178.602 176.094 0.169 0.000 1.049 449 V CA 2.130 64.483 62.300 0.087 0.000 1.003 449 V CB -1.110 30.709 31.823 -0.005 0.000 0.634 449 V HN 0.446 nan 8.190 nan 0.000 0.444 450 H N -0.063 119.072 119.070 0.108 0.000 2.253 450 H HA -0.187 4.365 4.556 -0.007 0.000 0.296 450 H C 2.653 178.057 175.328 0.127 0.000 1.074 450 H CA 1.813 57.927 56.048 0.109 0.000 1.263 450 H CB -0.363 29.441 29.762 0.069 0.000 1.363 450 H HN 0.461 nan 8.280 nan 0.000 0.489 451 S N 0.365 116.187 115.700 0.203 0.000 2.374 451 S HA -0.197 4.269 4.470 -0.007 0.000 0.227 451 S C 2.424 177.112 174.600 0.148 0.000 1.037 451 S CA 1.535 59.809 58.200 0.123 0.000 1.024 451 S CB -0.906 62.316 63.200 0.037 0.000 0.861 451 S HN 0.560 nan 8.310 nan 0.000 0.456 452 G N 1.472 110.351 108.800 0.132 0.000 2.421 452 G HA2 -0.113 3.843 3.960 -0.007 0.000 0.216 452 G HA3 -0.113 3.843 3.960 -0.007 0.000 0.216 452 G C 1.422 176.575 174.900 0.422 0.000 1.171 452 G CA 1.032 46.256 45.100 0.207 0.000 0.775 452 G HN 0.559 nan 8.290 nan 0.000 0.543 453 L N 1.489 122.987 121.223 0.457 0.000 2.017 453 L HA 0.151 4.487 4.340 -0.007 0.000 0.208 453 L C 3.028 180.033 176.870 0.225 0.000 1.073 453 L CA 2.262 57.300 54.840 0.330 0.000 0.745 453 L CB -0.851 41.370 42.059 0.270 0.000 0.894 453 L HN 0.234 nan 8.230 nan 0.000 0.432 454 A N -0.959 121.975 122.820 0.191 0.000 1.892 454 A HA -0.322 3.995 4.320 -0.007 0.000 0.218 454 A C 2.339 179.926 177.584 0.006 0.000 1.188 454 A CA 2.124 54.110 52.037 -0.086 0.000 0.631 454 A CB -1.371 17.564 19.000 -0.107 0.000 0.822 454 A HN 0.721 nan 8.150 nan 0.000 0.447 455 Y N 1.750 122.058 120.300 0.012 0.000 2.200 455 Y HA -0.177 4.369 4.550 -0.006 0.000 0.290 455 Y C 2.768 178.700 175.900 0.054 0.000 1.137 455 Y CA 2.359 60.472 58.100 0.023 0.000 1.163 455 Y CB -0.973 37.508 38.460 0.035 0.000 0.988 455 Y HN 0.419 nan 8.280 nan 0.000 0.518 456 T N -2.102 112.323 114.554 -0.215 0.000 2.857 456 T HA -0.139 4.207 4.350 -0.007 0.000 0.266 456 T C 1.902 176.537 174.700 -0.109 0.000 1.048 456 T CA 1.372 63.295 62.100 -0.294 0.000 1.139 456 T CB -0.353 68.483 68.868 -0.054 0.000 0.874 456 T HN 0.271 nan 8.240 nan 0.000 0.455 457 M N 1.272 120.871 119.600 -0.001 0.000 2.132 457 M HA 0.050 4.526 4.480 -0.007 0.000 0.263 457 M C 2.502 178.891 176.300 0.148 0.000 1.065 457 M CA 1.479 56.842 55.300 0.104 0.000 1.122 457 M CB -0.978 31.684 32.600 0.102 0.000 1.365 457 M HN 0.482 nan 8.290 nan 0.000 0.411 458 E N 0.378 120.588 120.200 0.018 0.000 2.150 458 E HA -0.216 4.130 4.350 -0.007 0.000 0.193 458 E C 2.106 178.676 176.600 -0.050 0.000 0.985 458 E CA 1.017 57.409 56.400 -0.013 0.000 0.814 458 E CB -0.008 29.675 29.700 -0.029 0.000 0.752 458 E HN 0.430 nan 8.360 nan 0.000 0.466 459 R N 0.082 120.522 120.500 -0.100 0.000 2.062 459 R HA -0.037 4.299 4.340 -0.007 0.000 0.229 459 R C 2.416 178.656 176.300 -0.100 0.000 1.128 459 R CA 1.700 57.723 56.100 -0.128 0.000 0.960 459 R CB -0.133 29.992 30.300 -0.293 0.000 0.855 459 R HN -0.001 nan 8.270 nan 0.000 0.432 460 S N 0.568 116.234 115.700 -0.056 0.000 2.442 460 S HA -0.085 4.381 4.470 -0.007 0.000 0.236 460 S C 1.827 176.298 174.600 -0.214 0.000 1.007 460 S CA 0.888 59.062 58.200 -0.043 0.000 0.965 460 S CB -0.031 63.240 63.200 0.119 0.000 0.773 460 S HN 0.542 nan 8.310 nan 0.000 0.504 461 A N 2.407 125.084 122.820 -0.239 0.000 1.841 461 A HA -0.077 4.239 4.320 -0.007 0.000 0.214 461 A C 2.154 179.518 177.584 -0.366 0.000 1.195 461 A CA 1.221 52.983 52.037 -0.458 0.000 0.611 461 A CB -0.552 18.259 19.000 -0.316 0.000 0.835 461 A HN 0.389 nan 8.150 nan 0.000 0.443 462 R N -0.654 119.694 120.500 -0.254 0.000 2.117 462 R HA -0.203 4.133 4.340 -0.007 0.000 0.243 462 R C 2.558 178.784 176.300 -0.124 0.000 1.143 462 R CA 1.657 57.650 56.100 -0.180 0.000 0.968 462 R CB -0.360 29.873 30.300 -0.111 0.000 0.863 462 R HN 0.793 nan 8.270 nan 0.000 0.444 463 Q N 0.928 120.660 119.800 -0.115 0.000 2.096 463 Q HA -0.193 4.143 4.340 -0.007 0.000 0.204 463 Q C 2.004 177.964 176.000 -0.067 0.000 0.982 463 Q CA 1.585 57.344 55.803 -0.073 0.000 0.850 463 Q CB -0.028 28.668 28.738 -0.069 0.000 0.901 463 Q HN 0.408 nan 8.270 nan 0.000 0.422 464 I N -0.000 120.499 120.570 -0.118 0.000 2.252 464 I HA -0.300 3.866 4.170 -0.007 0.000 0.245 464 I C 2.503 178.617 176.117 -0.004 0.000 1.102 464 I CA 0.968 62.223 61.300 -0.074 0.000 1.385 464 I CB -0.223 37.705 38.000 -0.121 0.000 1.064 464 I HN 0.308 nan 8.210 nan 0.000 0.414 465 M N 0.154 119.731 119.600 -0.039 0.000 2.059 465 M HA -0.218 4.258 4.480 -0.007 0.000 0.259 465 M C 2.510 178.851 176.300 0.067 0.000 1.072 465 M CA 1.977 57.303 55.300 0.043 0.000 1.117 465 M CB -0.407 32.181 32.600 -0.020 0.000 1.320 465 M HN 0.012 nan 8.290 nan 0.000 0.408 466 R N -0.515 119.995 120.500 0.018 0.000 2.119 466 R HA -0.146 4.190 4.340 -0.007 0.000 0.246 466 R C 2.137 178.464 176.300 0.045 0.000 1.146 466 R CA 2.138 58.248 56.100 0.017 0.000 0.962 466 R CB -0.947 29.352 30.300 -0.002 0.000 0.863 466 R HN 0.405 nan 8.270 nan 0.000 0.442 467 T N 0.202 114.801 114.554 0.076 0.000 2.777 467 T HA -0.071 4.275 4.350 -0.007 0.000 0.266 467 T C 1.906 176.732 174.700 0.210 0.000 1.040 467 T CA 1.219 63.418 62.100 0.165 0.000 1.141 467 T CB -0.267 68.680 68.868 0.132 0.000 0.868 467 T HN 0.400 nan 8.240 nan 0.000 0.444 468 A N 0.828 123.739 122.820 0.151 0.000 1.978 468 A HA -0.067 4.250 4.320 -0.007 0.000 0.220 468 A C 2.238 179.915 177.584 0.156 0.000 1.170 468 A CA 1.525 53.665 52.037 0.171 0.000 0.636 468 A CB -0.597 18.531 19.000 0.213 0.000 0.810 468 A HN 0.421 nan 8.150 nan 0.000 0.448 469 M N -0.986 118.680 119.600 0.110 0.000 2.074 469 M HA -0.038 4.438 4.480 -0.007 0.000 0.258 469 M C 2.161 178.446 176.300 -0.024 0.000 1.083 469 M CA 2.029 57.353 55.300 0.039 0.000 1.128 469 M CB -0.263 32.344 32.600 0.011 0.000 1.301 469 M HN 0.385 nan 8.290 nan 0.000 0.417 470 K N -0.598 119.742 120.400 -0.099 0.000 2.207 470 K HA -0.253 4.064 4.320 -0.007 0.000 0.208 470 K C 0.729 177.040 176.600 -0.481 0.000 1.046 470 K CA 1.963 58.056 56.287 -0.323 0.000 0.929 470 K CB -0.168 32.064 32.500 -0.446 0.000 0.720 470 K HN 0.484 nan 8.250 nan 0.000 0.463 471 Y N -0.232 120.066 120.300 -0.004 0.000 2.531 471 Y HA 0.232 4.778 4.550 -0.006 0.000 0.249 471 Y C 0.027 175.926 175.900 -0.002 0.000 1.168 471 Y CA -0.539 57.556 58.100 -0.008 0.000 1.226 471 Y CB 0.668 39.119 38.460 -0.015 0.000 1.177 471 Y HN 0.083 nan 8.280 nan 0.000 0.527 472 N N 0.407 119.168 118.700 0.102 0.000 2.747 472 N HA -0.220 4.516 4.740 -0.007 0.000 0.249 472 N C 0.606 176.168 175.510 0.087 0.000 1.107 472 N CA 0.856 53.949 53.050 0.071 0.000 0.707 472 N CB -1.490 37.025 38.487 0.047 0.000 1.054 472 N HN 0.455 nan 8.380 nan 0.000 0.555 473 L N -0.754 120.538 121.223 0.115 0.000 2.217 473 L HA -0.046 4.290 4.340 -0.007 0.000 0.211 473 L C 2.151 179.082 176.870 0.101 0.000 1.107 473 L CA 1.342 56.238 54.840 0.094 0.000 0.783 473 L CB -0.524 41.589 42.059 0.088 0.000 0.919 473 L HN 0.525 nan 8.230 nan 0.000 0.442 474 G N 0.796 109.674 108.800 0.130 0.000 2.846 474 G HA2 -0.375 3.581 3.960 -0.007 0.000 0.317 474 G HA3 -0.375 3.581 3.960 -0.007 0.000 0.317 474 G C 0.529 175.587 174.900 0.264 0.000 1.210 474 G CA 0.430 45.620 45.100 0.150 0.000 0.972 474 G HN 0.214 nan 8.290 nan 0.000 0.567 475 L N 1.515 122.845 121.223 0.178 0.000 2.928 475 L HA 0.359 4.695 4.340 -0.007 0.000 0.246 475 L C 0.364 177.273 176.870 0.066 0.000 1.239 475 L CA 0.127 55.064 54.840 0.163 0.000 1.035 475 L CB 0.609 42.749 42.059 0.136 0.000 1.360 475 L HN 0.390 nan 8.230 nan 0.000 0.529 476 D N 0.340 120.777 120.400 0.062 0.000 3.163 476 D HA 0.137 4.773 4.640 -0.007 0.000 0.284 476 D C 1.483 177.779 176.300 -0.008 0.000 1.368 476 D CA -0.108 53.903 54.000 0.019 0.000 0.895 476 D CB 0.256 41.071 40.800 0.025 0.000 1.061 476 D HN 0.152 nan 8.370 nan 0.000 0.496 477 L N 0.031 121.222 121.223 -0.053 0.000 2.089 477 L HA -0.235 4.101 4.340 -0.007 0.000 0.213 477 L C 2.553 179.382 176.870 -0.067 0.000 1.079 477 L CA 1.196 55.979 54.840 -0.094 0.000 0.758 477 L CB -0.428 41.468 42.059 -0.273 0.000 0.891 477 L HN 0.268 nan 8.230 nan 0.000 0.433 478 R N 0.462 120.918 120.500 -0.074 0.000 2.113 478 R HA -0.242 4.095 4.340 -0.007 0.000 0.231 478 R C 2.400 178.721 176.300 0.035 0.000 1.129 478 R CA 2.536 58.614 56.100 -0.037 0.000 0.915 478 R CB -0.806 29.406 30.300 -0.147 0.000 0.837 478 R HN 0.315 nan 8.270 nan 0.000 0.430 479 T N -1.159 113.374 114.554 -0.036 0.000 2.996 479 T HA -0.037 4.309 4.350 -0.007 0.000 0.271 479 T C 1.625 176.307 174.700 -0.031 0.000 1.126 479 T CA 1.228 63.302 62.100 -0.043 0.000 1.103 479 T CB -0.223 68.581 68.868 -0.107 0.000 0.870 479 T HN 0.483 nan 8.240 nan 0.000 0.528 480 A N 0.761 123.575 122.820 -0.011 0.000 1.898 480 A HA 0.514 4.830 4.320 -0.007 0.000 0.214 480 A C 2.815 180.393 177.584 -0.010 0.000 1.183 480 A CA 1.344 53.378 52.037 -0.005 0.000 0.622 480 A CB -1.266 17.753 19.000 0.033 0.000 0.824 480 A HN 0.716 nan 8.150 nan 0.000 0.444 481 A N -1.256 121.566 122.820 0.004 0.000 1.902 481 A HA -0.084 4.232 4.320 -0.007 0.000 0.217 481 A C 2.077 179.629 177.584 -0.054 0.000 1.181 481 A CA 1.555 53.579 52.037 -0.021 0.000 0.623 481 A CB -0.844 18.151 19.000 -0.008 0.000 0.818 481 A HN 0.542 nan 8.150 nan 0.000 0.443 482 Y N -0.343 119.878 120.300 -0.132 0.000 2.224 482 Y HA -0.168 4.378 4.550 -0.007 0.000 0.289 482 Y C 2.635 178.392 175.900 -0.237 0.000 1.146 482 Y CA 1.433 59.412 58.100 -0.202 0.000 1.182 482 Y CB -0.504 37.801 38.460 -0.259 0.000 0.983 482 Y HN 0.097 nan 8.280 nan 0.000 0.524 483 V N 0.605 120.467 119.914 -0.087 0.000 2.380 483 V HA -0.364 3.752 4.120 -0.007 0.000 0.251 483 V C 1.824 177.855 176.094 -0.105 0.000 1.063 483 V CA 2.163 64.362 62.300 -0.168 0.000 1.055 483 V CB -0.523 31.167 31.823 -0.221 0.000 0.657 483 V HN 0.492 nan 8.190 nan 0.000 0.455 484 N N 0.809 119.472 118.700 -0.062 0.000 2.092 484 N HA -0.058 4.678 4.740 -0.007 0.000 0.189 484 N C 1.891 177.391 175.510 -0.016 0.000 1.040 484 N CA 1.680 54.714 53.050 -0.027 0.000 0.845 484 N CB -0.927 37.546 38.487 -0.024 0.000 1.017 484 N HN 0.431 nan 8.380 nan 0.000 0.426 485 A N 0.702 123.492 122.820 -0.050 0.000 2.139 485 A HA -0.094 4.222 4.320 -0.007 0.000 0.221 485 A C 2.131 179.759 177.584 0.074 0.000 1.159 485 A CA 1.033 53.066 52.037 -0.008 0.000 0.662 485 A CB -0.741 18.178 19.000 -0.134 0.000 0.796 485 A HN 0.295 nan 8.150 nan 0.000 0.463 486 I N -0.723 119.841 120.570 -0.009 0.000 2.867 486 I HA -0.111 4.055 4.170 -0.007 0.000 0.265 486 I C 2.336 178.528 176.117 0.124 0.000 1.162 486 I CA 1.080 62.396 61.300 0.026 0.000 1.471 486 I CB -0.169 37.673 38.000 -0.262 0.000 1.123 486 I HN 0.556 nan 8.210 nan 0.000 0.440 487 E N 1.280 121.527 120.200 0.077 0.000 2.385 487 E HA -0.071 4.276 4.350 -0.007 0.000 0.194 487 E C 1.658 178.392 176.600 0.222 0.000 1.013 487 E CA 0.309 56.801 56.400 0.152 0.000 0.866 487 E CB 0.044 29.781 29.700 0.061 0.000 0.832 487 E HN 0.412 nan 8.360 nan 0.000 0.500 488 K N 1.006 121.508 120.400 0.169 0.000 2.005 488 K HA 0.014 4.330 4.320 -0.007 0.000 0.206 488 K C 2.072 178.795 176.600 0.204 0.000 1.044 488 K CA 1.057 57.434 56.287 0.150 0.000 0.942 488 K CB -0.009 32.551 32.500 0.100 0.000 0.727 488 K HN -0.065 nan 8.250 nan 0.000 0.439 489 V N 1.428 121.495 119.914 0.256 0.000 3.026 489 V HA -0.206 3.910 4.120 -0.007 0.000 0.265 489 V C 1.669 178.029 176.094 0.443 0.000 1.121 489 V CA 1.428 63.940 62.300 0.353 0.000 1.142 489 V CB -0.555 31.523 31.823 0.425 0.000 0.730 489 V HN 0.238 nan 8.190 nan 0.000 0.503 490 F N 0.700 120.786 119.950 0.227 0.000 2.274 490 F HA 0.114 4.637 4.527 -0.007 0.000 0.288 490 F C 2.468 178.378 175.800 0.183 0.000 1.069 490 F CA 1.202 59.320 58.000 0.197 0.000 1.343 490 F CB -0.179 38.889 39.000 0.113 0.000 1.089 490 F HN -0.126 nan 8.300 nan 0.000 0.517 491 R N 0.212 120.844 120.500 0.219 0.000 2.105 491 R HA -0.144 4.192 4.340 -0.007 0.000 0.239 491 R C 1.944 178.236 176.300 -0.013 0.000 1.135 491 R CA 1.951 58.106 56.100 0.092 0.000 0.967 491 R CB -0.539 29.846 30.300 0.141 0.000 0.861 491 R HN 0.303 nan 8.270 nan 0.000 0.442 492 V N 0.030 119.960 119.914 0.026 0.000 2.237 492 V HA -0.272 3.844 4.120 -0.007 0.000 0.245 492 V C 1.898 177.932 176.094 -0.101 0.000 1.046 492 V CA 1.899 64.177 62.300 -0.036 0.000 1.007 492 V CB -0.833 30.963 31.823 -0.045 0.000 0.638 492 V HN 0.301 nan 8.190 nan 0.000 0.445 493 Y N 0.920 121.134 120.300 -0.143 0.000 2.014 493 Y HA -0.306 4.240 4.550 -0.007 0.000 0.272 493 Y C 2.801 178.551 175.900 -0.250 0.000 1.164 493 Y CA 2.407 60.398 58.100 -0.182 0.000 1.114 493 Y CB -0.741 37.609 38.460 -0.184 0.000 0.961 493 Y HN 0.253 nan 8.280 nan 0.000 0.489 494 N N 0.843 119.381 118.700 -0.270 0.000 2.037 494 N HA -0.241 4.495 4.740 -0.007 0.000 0.196 494 N C 1.153 176.582 175.510 -0.136 0.000 1.034 494 N CA 1.988 54.854 53.050 -0.307 0.000 0.861 494 N CB -0.243 37.907 38.487 -0.562 0.000 1.039 494 N HN 0.534 nan 8.380 nan 0.000 0.427 495 E N -0.401 119.733 120.200 -0.111 0.000 2.516 495 E HA 0.016 4.362 4.350 -0.007 0.000 0.199 495 E C 0.866 177.434 176.600 -0.053 0.000 1.069 495 E CA 0.130 56.497 56.400 -0.056 0.000 0.876 495 E CB 0.085 29.766 29.700 -0.032 0.000 0.843 495 E HN 0.418 nan 8.360 nan 0.000 0.530 496 A N 0.179 122.954 122.820 -0.074 0.000 2.348 496 A HA 0.383 4.699 4.320 -0.007 0.000 0.224 496 A C 1.629 179.178 177.584 -0.060 0.000 1.227 496 A CA 0.425 52.416 52.037 -0.078 0.000 0.885 496 A CB 0.043 18.964 19.000 -0.133 0.000 0.933 496 A HN 0.275 nan 8.150 nan 0.000 0.506 497 G N -1.674 107.101 108.800 -0.043 0.000 2.148 497 G HA2 -0.210 3.746 3.960 -0.007 0.000 0.254 497 G HA3 -0.210 3.746 3.960 -0.007 0.000 0.254 497 G C 0.981 175.864 174.900 -0.029 0.000 0.981 497 G CA 0.493 45.580 45.100 -0.023 0.000 0.670 497 G HN 1.296 nan 8.290 nan 0.000 0.528 498 V N -1.948 117.942 119.914 -0.039 0.000 0.663 498 V HA -0.324 3.792 4.120 -0.007 0.000 0.092 498 V C 1.215 177.256 176.094 -0.088 0.000 1.173 498 V CA 3.447 65.740 62.300 -0.011 0.000 3.186 498 V CB -1.505 30.328 31.823 0.016 0.000 0.398 498 V HN 1.889 nan 8.190 nan 0.000 0.384 499 T N 0.203 114.692 114.554 -0.107 0.000 2.894 499 T HA 0.643 4.989 4.350 -0.007 0.000 0.309 499 T C -1.073 173.536 174.700 -0.152 0.000 1.208 499 T CA -0.001 61.945 62.100 -0.257 0.000 1.016 499 T CB 1.279 70.031 68.868 -0.194 0.000 1.192 499 T HN 0.832 nan 8.240 nan 0.000 0.491 500 F N 2.723 122.687 119.950 0.023 0.000 2.662 500 F HA 0.417 4.940 4.527 -0.007 0.000 0.365 500 F C 1.094 176.906 175.800 0.021 0.000 1.222 500 F CA -1.075 56.936 58.000 0.019 0.000 1.315 500 F CB -2.177 36.832 39.000 0.015 0.000 1.711 500 F HN 0.699 nan 8.300 nan 0.000 0.651 501 T N 0.000 114.671 114.554 0.196 0.000 3.816 501 T HA 0.000 4.346 4.350 -0.007 0.000 0.228 501 T CA 0.000 62.185 62.100 0.141 0.000 1.349 501 T CB 0.000 68.933 68.868 0.109 0.000 0.612 501 T HN 0.000 nan 8.240 nan 0.000 0.658