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_C 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 1.956 122.356 120.400 -0.000 0.000 2.396 2 D HA 0.071 4.712 4.640 0.002 0.000 0.255 2 D C 1.485 177.785 176.300 -0.000 0.000 1.224 2 D CA 0.712 54.713 54.000 0.001 0.000 0.894 2 D CB -0.228 40.573 40.800 0.003 0.000 0.939 2 D HN 0.530 nan 8.370 nan 0.000 0.506 3 R N -0.242 120.258 120.500 -0.000 0.000 3.682 3 R HA -0.256 4.085 4.340 0.002 0.000 0.519 3 R C 0.313 176.612 176.300 -0.002 0.000 0.241 3 R CA 1.053 57.152 56.100 -0.001 0.000 1.619 3 R CB -1.629 28.670 30.300 -0.002 0.000 0.923 3 R HN 0.276 nan 8.270 nan 0.000 0.598 4 E N 3.172 123.370 120.200 -0.004 0.000 2.328 4 E HA 0.102 4.453 4.350 0.002 0.000 0.265 4 E C -0.304 176.292 176.600 -0.008 0.000 1.057 4 E CA 0.657 57.053 56.400 -0.007 0.000 0.916 4 E CB -0.049 29.645 29.700 -0.009 0.000 0.993 4 E HN 0.460 nan 8.360 nan 0.000 0.446 5 D N 3.087 123.483 120.400 -0.007 0.000 2.826 5 D HA -0.120 4.521 4.640 0.002 0.000 0.200 5 D C -1.390 174.911 176.300 0.002 0.000 1.010 5 D CA 0.197 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 1.354 121.756 120.400 0.004 0.000 2.621 6 D HA 0.327 4.968 4.640 0.002 0.000 0.274 6 D C -2.469 173.840 176.300 0.015 0.000 1.215 6 D CA -1.189 52.816 54.000 0.008 0.000 0.810 6 D CB 0.784 41.586 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 0.026 177.366 177.300 0.067 0.000 1.230 7 P CA -0.501 62.615 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 1.860 120.598 118.700 0.064 0.000 2.406 8 N HA -0.025 4.716 4.740 0.002 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 38.463 38.487 0.087 0.000 1.165 8 N HN 0.414 nan 8.380 nan 0.000 0.485 9 F N 3.907 123.881 119.950 0.040 0.000 2.141 9 F HA -0.323 4.205 4.527 0.002 0.000 0.300 9 F C 1.491 177.338 175.800 0.078 0.000 1.079 9 F CA 1.247 59.280 58.000 0.056 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 1.131 121.055 119.950 -0.043 0.000 2.163 10 F HA -0.104 4.424 4.527 0.002 0.000 0.297 10 F C 2.194 177.934 175.800 -0.101 0.000 1.094 10 F CA 1.605 59.529 58.000 -0.126 0.000 1.290 10 F CB -0.480 38.486 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 4.136 4.320 0.002 0.000 0.204 11 K C 2.134 178.559 176.600 -0.291 0.000 1.050 11 K CA 1.516 57.698 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 4.271 4.480 0.002 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 0.673 120.287 119.914 -0.499 0.000 2.380 13 V HA -0.306 3.815 4.120 0.002 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 -0.177 0.000 1.055 13 V CB -1.123 30.626 31.823 -0.123 0.000 0.657 13 V HN 0.604 nan 8.190 nan 0.000 0.455 14 E N 0.116 120.069 120.200 -0.412 0.000 2.077 14 E HA -0.167 4.184 4.350 0.002 0.000 0.193 14 E C 2.318 178.819 176.600 -0.165 0.000 0.989 14 E CA 1.277 57.473 56.400 -0.340 0.000 0.800 14 E CB -0.435 28.980 29.700 -0.475 0.000 0.746 14 E HN 0.624 nan 8.360 nan 0.000 0.452 15 G N 0.312 108.941 108.800 -0.286 0.000 2.453 15 G HA2 -0.262 3.699 3.960 0.002 0.000 0.215 15 G HA3 -0.262 3.699 3.960 0.002 0.000 0.215 15 G C 1.323 176.092 174.900 -0.218 0.000 1.201 15 G CA 0.740 45.690 45.100 -0.251 0.000 0.784 15 G HN 0.276 nan 8.290 nan 0.000 0.545 16 F N -0.053 119.707 119.950 -0.317 0.000 2.085 16 F HA -0.192 4.336 4.527 0.002 0.000 0.299 16 F C 2.357 177.636 175.800 -0.868 0.000 1.096 16 F CA 1.262 58.878 58.000 -0.640 0.000 1.227 16 F CB -0.442 38.054 39.000 -0.840 0.000 0.983 16 F HN 0.174 nan 8.300 nan 0.000 0.482 17 F N 1.620 121.245 119.950 -0.543 0.000 2.091 17 F HA -0.277 4.251 4.527 0.002 0.000 0.299 17 F C 2.123 177.812 175.800 -0.186 0.000 1.103 17 F CA 1.923 59.774 58.000 -0.248 0.000 1.228 17 F CB -0.545 38.357 39.000 -0.164 0.000 0.984 17 F HN -0.107 nan 8.300 nan 0.000 0.477 18 D N 0.531 120.939 120.400 0.013 0.000 2.104 18 D HA -0.226 4.415 4.640 0.002 0.000 0.194 18 D C 2.331 178.523 176.300 -0.181 0.000 0.994 18 D CA 1.929 55.895 54.000 -0.058 0.000 0.830 18 D CB -0.553 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 0.508 120.899 120.500 -0.181 0.000 2.105 19 R HA -0.045 4.297 4.340 0.002 0.000 0.239 19 R C 2.370 178.536 176.300 -0.223 0.000 1.135 19 R CA 1.604 57.602 56.100 -0.170 0.000 0.967 19 R CB -1.070 29.155 30.300 -0.126 0.000 0.861 19 R HN 0.147 nan 8.270 nan 0.000 0.442 20 G N 1.086 109.715 108.800 -0.285 0.000 2.408 20 G HA2 -0.172 3.789 3.960 0.002 0.000 0.217 20 G HA3 -0.172 3.789 3.960 0.002 0.000 0.217 20 G C 1.688 176.365 174.900 -0.371 0.000 1.150 20 G CA 0.583 45.505 45.100 -0.296 0.000 0.776 20 G HN 0.471 nan 8.290 nan 0.000 0.542 21 A N 0.617 123.163 122.820 -0.456 0.000 2.076 21 A HA 0.053 4.374 4.320 0.002 0.000 0.220 21 A C 2.628 180.050 177.584 -0.269 0.000 1.160 21 A CA 2.165 53.952 52.037 -0.417 0.000 0.653 21 A CB -0.325 18.431 19.000 -0.405 0.000 0.801 21 A HN 0.319 nan 8.150 nan 0.000 0.455 22 S N -0.265 115.297 115.700 -0.231 0.000 2.336 22 S HA 0.017 4.488 4.470 0.002 0.000 0.216 22 S C 1.665 176.148 174.600 -0.195 0.000 1.032 22 S CA 1.098 59.195 58.200 -0.172 0.000 0.973 22 S CB -0.417 62.703 63.200 -0.133 0.000 0.888 22 S HN 0.558 nan 8.310 nan 0.000 0.455 23 I N 2.187 122.602 120.570 -0.259 0.000 2.800 23 I HA -0.127 4.044 4.170 0.002 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 -0.505 0.000 1.093 23 I HN 0.253 nan 8.210 nan 0.000 0.466 24 V N -3.465 116.240 119.914 -0.349 0.000 3.219 24 V HA 0.068 4.189 4.120 0.002 0.000 0.240 24 V C 2.070 178.042 176.094 -0.203 0.000 1.222 24 V CA 0.431 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 0.299 nan 8.190 nan 0.000 0.471 25 E N 1.246 121.318 120.200 -0.212 0.000 2.257 25 E HA -0.434 3.917 4.350 0.002 0.000 0.229 25 E C 1.848 178.365 176.600 -0.139 0.000 1.089 25 E CA 2.774 59.064 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 -0.030 120.317 120.400 -0.088 0.000 2.120 26 D HA -0.221 4.420 4.640 0.002 0.000 0.191 26 D C 1.933 178.206 176.300 -0.044 0.000 0.994 26 D CA 1.669 55.640 54.000 -0.047 0.000 0.838 26 D CB -0.317 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 0.603 120.987 120.400 -0.028 0.000 2.160 27 K HA -0.165 4.156 4.320 0.002 0.000 0.206 27 K C 2.455 179.022 176.600 -0.055 0.000 1.047 27 K CA 0.753 57.032 56.287 -0.013 0.000 0.930 27 K CB -0.199 32.322 32.500 0.034 0.000 0.720 27 K HN 0.146 nan 8.250 nan 0.000 0.450 28 L N 0.369 121.504 121.223 -0.147 0.000 2.017 28 L HA -0.195 4.146 4.340 0.002 0.000 0.208 28 L C 2.404 179.204 176.870 -0.116 0.000 1.073 28 L CA 1.066 55.749 54.840 -0.261 0.000 0.745 28 L CB -0.494 41.196 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 3.844 4.120 0.002 0.000 0.248 29 V C 2.409 178.509 176.094 0.009 0.000 1.055 29 V CA 1.862 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 0.819 121.017 120.200 -0.002 0.000 1.996 30 E HA -0.279 4.072 4.350 0.002 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 0.944 121.363 120.400 0.032 0.000 2.157 31 D HA -0.208 4.433 4.640 0.002 0.000 0.191 31 D C 0.973 177.313 176.300 0.068 0.000 1.004 31 D CA 0.587 54.618 54.000 0.050 0.000 0.854 31 D CB -0.741 40.096 40.800 0.062 0.000 0.936 31 D HN 0.168 nan 8.370 nan 0.000 0.446 32 L N 1.075 122.350 121.223 0.088 0.000 2.667 32 L HA -0.068 4.273 4.340 0.002 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 42.470 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 4.460 4.320 0.002 0.000 0.204 33 K C 0.233 176.859 176.600 0.042 0.000 1.056 33 K CA 0.585 56.900 56.287 0.047 0.000 1.069 33 K CB -0.118 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 -0.060 4.292 4.350 0.002 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 0.110 69.006 68.868 0.048 0.000 1.061 34 T HN 0.066 nan 8.240 nan 0.000 0.511 35 R N 3.036 123.554 120.500 0.029 0.000 2.888 35 R HA -0.276 4.065 4.340 0.002 0.000 0.406 35 R C 1.174 177.488 176.300 0.024 0.000 0.618 35 R CA 2.130 58.244 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 1.784 121.597 119.800 0.022 0.000 2.520 36 Q HA 0.069 4.410 4.340 0.002 0.000 0.320 36 Q C 0.097 176.112 176.000 0.024 0.000 1.104 36 Q CA 0.831 56.647 55.803 0.021 0.000 1.062 36 Q CB 0.391 29.141 28.738 0.020 0.000 1.005 36 Q HN 0.534 nan 8.270 nan 0.000 0.390 37 T N 1.381 115.949 114.554 0.023 0.000 2.661 37 T HA 0.252 4.603 4.350 0.002 0.000 0.274 37 T C -1.270 173.442 174.700 0.021 0.000 2.041 37 T CA 0.235 62.349 62.100 0.024 0.000 0.941 37 T CB 0.754 69.640 68.868 0.030 0.000 2.190 37 T HN 0.771 nan 8.240 nan 0.000 0.426 38 Q N -0.083 119.730 119.800 0.021 0.000 1.534 38 Q HA 0.448 4.789 4.340 0.002 0.000 0.144 38 Q C -0.148 175.863 176.000 0.018 0.000 0.430 38 Q CA -0.497 55.317 55.803 0.017 0.000 0.749 38 Q CB 0.219 28.966 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 4.536 4.350 0.002 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 30.673 29.700 0.011 0.000 1.052 39 E HN 0.250 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 4.312 4.340 0.002 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 -0.395 120.029 120.400 0.041 0.000 2.074 41 K HA -0.187 4.134 4.320 0.002 0.000 0.209 41 K C 2.135 178.766 176.600 0.053 0.000 1.048 41 K CA 1.401 57.721 56.287 0.054 0.000 0.926 41 K CB -0.094 32.432 32.500 0.045 0.000 0.713 41 K HN 0.143 nan 8.250 nan 0.000 0.444 42 R N 0.621 121.140 120.500 0.032 0.000 2.082 42 R HA -0.101 4.241 4.340 0.002 0.000 0.234 42 R C 2.034 178.354 176.300 0.032 0.000 1.136 42 R CA 1.528 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 0.353 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 4.512 4.740 0.002 0.000 0.191 43 N C 1.874 177.419 175.510 0.059 0.000 1.023 43 N CA 1.117 54.190 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 1.266 121.810 120.500 0.074 0.000 2.070 44 R HA -0.064 4.277 4.340 0.002 0.000 0.232 44 R C 2.091 178.488 176.300 0.163 0.000 1.138 44 R CA 1.254 57.416 56.100 0.104 0.000 0.936 44 R CB -0.351 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 1.556 121.574 119.914 0.173 0.000 2.660 45 V HA -0.243 3.878 4.120 0.002 0.000 0.257 45 V C 2.399 178.567 176.094 0.124 0.000 1.088 45 V CA 1.641 64.050 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 0.105 120.657 120.500 0.086 0.000 2.140 46 R HA 0.093 4.434 4.340 0.002 0.000 0.213 46 R C 2.373 178.719 176.300 0.078 0.000 1.059 46 R CA 1.127 57.266 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 1.284 110.133 108.800 0.081 0.000 2.414 47 G HA2 -0.167 3.794 3.960 0.002 0.000 0.215 47 G HA3 -0.167 3.794 3.960 0.002 0.000 0.215 47 G C 1.611 176.548 174.900 0.062 0.000 1.188 47 G CA 0.339 45.475 45.100 0.060 0.000 0.783 47 G HN 0.171 nan 8.290 nan 0.000 0.537 48 I N 0.701 121.336 120.570 0.108 0.000 2.145 48 I HA -0.217 3.954 4.170 0.002 0.000 0.244 48 I C 2.647 178.802 176.117 0.064 0.000 1.075 48 I CA 1.002 62.352 61.300 0.083 0.000 1.332 48 I CB -0.293 37.830 38.000 0.205 0.000 1.033 48 I HN 0.117 nan 8.210 nan 0.000 0.410 49 L N 0.056 121.392 121.223 0.188 0.000 2.362 49 L HA -0.163 4.178 4.340 0.002 0.000 0.219 49 L C 2.677 179.618 176.870 0.119 0.000 1.134 49 L CA 0.904 55.894 54.840 0.250 0.000 0.807 49 L CB -0.554 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 -0.035 4.306 4.340 0.002 0.000 0.220 50 R C 2.240 178.503 176.300 -0.061 0.000 1.091 50 R CA 0.863 56.965 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 0.280 nan 8.270 nan 0.000 0.444 51 I N 0.612 121.128 120.570 -0.089 0.000 2.546 51 I HA -0.221 3.950 4.170 0.002 0.000 0.255 51 I C 1.882 177.844 176.117 -0.259 0.000 1.163 51 I CA 0.953 62.167 61.300 -0.143 0.000 1.457 51 I CB 0.013 37.939 38.000 -0.123 0.000 1.092 51 I HN 0.219 nan 8.210 nan 0.000 0.434 52 I N 0.437 120.808 120.570 -0.332 0.000 2.277 52 I HA -0.223 3.949 4.170 0.002 0.000 0.243 52 I C 2.423 178.403 176.117 -0.227 0.000 1.094 52 I CA 1.011 62.093 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 0.958 121.163 120.400 -0.325 0.000 2.032 53 K HA -0.159 4.162 4.320 0.002 0.000 0.218 53 K C -1.524 175.130 176.600 0.090 0.000 1.054 53 K CA 1.303 57.440 56.287 -0.250 0.000 0.941 53 K CB -1.528 30.810 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 -0.534 176.598 177.300 -0.279 0.000 1.237 54 P CA -0.097 63.024 63.100 0.034 0.000 0.793 54 P CB 0.817 32.493 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 4.553 4.460 0.002 0.000 0.409 55 C C 2.257 177.081 174.990 -0.275 0.000 1.304 55 C CA -0.234 58.597 59.018 -0.312 0.000 2.007 55 C CB -1.094 26.553 27.740 -0.155 0.000 2.614 55 C HN 0.595 nan 8.230 nan 0.000 0.585 56 N N 1.097 119.613 118.700 -0.307 0.000 2.051 56 N HA -0.033 4.708 4.740 0.002 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 -0.368 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 -0.901 118.198 119.070 0.049 0.000 2.600 57 H HA 0.532 5.089 4.556 0.002 0.000 0.357 57 H C -0.937 174.566 175.328 0.292 0.000 1.106 57 H CA -0.640 55.536 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 4.161 124.260 119.914 0.308 0.000 2.569 58 V HA 0.138 4.259 4.120 0.002 0.000 0.301 58 V C -0.588 175.506 176.094 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 34.251 31.823 0.070 0.000 1.002 58 V HN 0.436 nan 8.190 nan 0.000 0.424 59 L N 4.652 125.680 121.223 -0.325 0.000 2.307 59 L HA 0.773 5.114 4.340 0.002 0.000 0.284 59 L C 0.049 176.779 176.870 -0.234 0.000 1.023 59 L CA 0.532 55.068 54.840 -0.507 0.000 0.810 59 L CB 2.082 43.327 42.059 -1.355 0.000 1.231 59 L HN 0.659 nan 8.230 nan 0.000 0.423 60 S N 5.964 121.569 115.700 -0.158 0.000 2.566 60 S HA 0.697 5.168 4.470 0.002 0.000 0.324 60 S C -0.605 173.855 174.600 -0.234 0.000 1.081 60 S CA -0.573 57.486 58.200 -0.234 0.000 1.105 60 S CB 0.870 64.024 63.200 -0.076 0.000 0.981 60 S HN 0.398 nan 8.310 nan 0.000 0.464 61 L N 1.931 123.000 121.223 -0.256 0.000 2.358 61 L HA 0.834 5.175 4.340 0.002 0.000 0.268 61 L C 0.416 177.203 176.870 -0.139 0.000 1.032 61 L CA -0.271 54.526 54.840 -0.073 0.000 0.805 61 L CB 1.395 43.559 42.059 0.174 0.000 1.253 61 L HN 0.680 nan 8.230 nan 0.000 0.452 62 S N 1.072 116.755 115.700 -0.028 0.000 2.652 62 S HA 0.766 5.237 4.470 0.002 0.000 0.273 62 S C -1.347 173.260 174.600 0.011 0.000 1.172 62 S CA -0.594 57.528 58.200 -0.131 0.000 1.009 62 S CB 0.270 63.411 63.200 -0.100 0.000 1.094 62 S HN 0.479 nan 8.310 nan 0.000 0.471 63 F N 2.467 122.403 119.950 -0.023 0.000 2.631 63 F HA 0.900 5.427 4.527 0.001 0.000 0.308 63 F C -3.105 172.719 175.800 0.041 0.000 1.097 63 F CA -2.222 55.784 58.000 0.010 0.000 0.952 63 F CB 1.099 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 -1.193 176.384 177.300 0.461 0.000 1.258 64 P CA -0.262 63.034 63.100 0.326 0.000 0.824 64 P CB 2.435 34.304 31.700 0.282 0.000 1.038 65 I N -2.416 118.387 120.570 0.388 0.000 2.752 65 I HA 0.561 4.732 4.170 0.002 0.000 0.295 65 I C -0.562 175.572 176.117 0.028 0.000 1.219 65 I CA -1.337 60.106 61.300 0.237 0.000 1.030 65 I CB 2.619 40.714 38.000 0.158 0.000 1.259 65 I HN 0.101 nan 8.210 nan 0.000 0.423 66 R N 3.964 124.272 120.500 -0.321 0.000 2.235 66 R HA 0.407 4.748 4.340 0.002 0.000 0.338 66 R C -0.247 175.830 176.300 -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 2.217 122.572 120.500 -0.242 0.000 2.619 67 R HA -0.120 4.221 4.340 0.002 0.000 0.268 67 R C 0.648 176.854 176.300 -0.157 0.000 0.990 67 R CA 0.317 56.342 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 1.304 121.644 120.400 -0.100 0.000 2.192 68 D HA -0.186 4.455 4.640 0.002 0.000 0.189 68 D C 0.187 176.423 176.300 -0.106 0.000 1.007 68 D CA 1.730 55.673 54.000 -0.094 0.000 0.859 68 D CB -0.082 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 -0.339 120.001 120.400 -0.100 0.000 2.435 69 D HA 0.168 4.809 4.640 0.002 0.000 0.230 69 D C 1.487 177.713 176.300 -0.123 0.000 1.215 69 D CA 0.420 54.365 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 4.156 112.869 108.800 -0.145 0.000 3.410 70 G HA2 -0.477 3.484 3.960 0.002 0.000 0.391 70 G HA3 -0.477 3.484 3.960 0.002 0.000 0.391 70 G C 0.672 175.389 174.900 -0.305 0.000 2.137 70 G CA 1.746 46.730 45.100 -0.194 0.000 2.420 70 G HN 1.087 nan 8.290 nan 0.000 0.917 71 S N 0.402 115.992 115.700 -0.183 0.000 3.129 71 S HA 0.021 4.492 4.470 0.002 0.000 0.371 71 S C 0.045 174.517 174.600 -0.213 0.000 1.196 71 S CA 0.665 58.788 58.200 -0.128 0.000 0.989 71 S CB 0.004 63.168 63.200 -0.060 0.000 0.695 71 S HN 0.485 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 5.189 4.660 0.005 0.000 0.329 72 W C 0.863 177.388 176.519 0.009 0.000 1.234 72 W CA -0.315 57.036 57.345 0.011 0.000 1.228 72 W CB 0.766 30.231 29.460 0.008 0.000 1.135 72 W HN 0.780 nan 8.180 nan 0.000 0.576 73 E N 1.930 122.306 120.200 0.293 0.000 2.287 73 E HA 0.273 4.624 4.350 0.002 0.000 0.274 73 E C -1.577 175.093 176.600 0.116 0.000 0.896 73 E CA -0.527 55.969 56.400 0.159 0.000 0.788 73 E CB 1.727 31.493 29.700 0.109 0.000 1.244 73 E HN 0.163 nan 8.360 nan 0.000 0.408 74 V N 5.625 125.570 119.914 0.051 0.000 2.686 74 V HA 0.298 4.419 4.120 0.002 0.000 0.295 74 V C 0.423 176.422 176.094 -0.157 0.000 1.055 74 V CA 0.195 62.471 62.300 -0.040 0.000 1.050 74 V CB 0.902 32.704 31.823 -0.035 0.000 0.984 74 V HN 0.589 nan 8.190 nan 0.000 0.482 75 I N 3.576 123.923 120.570 -0.372 0.000 2.689 75 I HA 0.461 4.632 4.170 0.002 0.000 0.299 75 I C -0.134 175.636 176.117 -0.579 0.000 1.059 75 I CA -0.700 60.276 61.300 -0.539 0.000 1.055 75 I CB 2.361 39.864 38.000 -0.828 0.000 1.243 75 I HN 0.588 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 4.966 4.350 0.002 0.000 0.278 76 E C -0.361 175.994 176.600 -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 1.975 110.486 108.800 -0.483 0.000 2.696 77 G HA2 0.571 4.532 3.960 0.002 0.000 0.295 77 G HA3 0.571 4.532 3.960 0.002 0.000 0.295 77 G C -1.808 172.818 174.900 -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 -0.562 119.855 120.300 0.195 0.000 2.562 78 Y HA 0.798 5.349 4.550 0.002 0.000 0.345 78 Y C 0.015 176.037 175.900 0.204 0.000 1.045 78 Y CA -1.146 57.035 58.100 0.134 0.000 1.028 78 Y CB 3.039 41.542 38.460 0.071 0.000 1.297 78 Y HN 0.633 nan 8.280 nan 0.000 0.463 79 R N 1.557 122.194 120.500 0.228 0.000 2.605 79 R HA 0.798 5.139 4.340 0.002 0.000 0.291 79 R C -1.995 174.434 176.300 0.215 0.000 1.226 79 R CA -0.349 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 3.855 126.821 122.820 0.243 0.000 2.274 80 A HA 0.490 4.811 4.320 0.002 0.000 0.309 80 A C -0.735 177.017 177.584 0.279 0.000 1.226 80 A CA -0.526 51.655 52.037 0.240 0.000 0.853 80 A CB 0.838 19.926 19.000 0.146 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 4.541 4.340 0.002 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 1.026 29.955 28.738 0.318 0.000 1.207 81 Q HN 1.010 nan 8.270 nan 0.000 0.490 82 H N 1.499 120.599 119.070 0.050 0.000 2.299 82 H HA 0.033 4.590 4.556 0.002 0.000 0.302 82 H C 0.222 175.492 175.328 -0.097 0.000 1.078 82 H CA 1.443 57.479 56.048 -0.020 0.000 1.323 82 H CB 0.656 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 4.784 4.470 0.002 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 -0.052 0.000 0.844 83 S CB 1.174 64.496 63.200 0.204 0.000 1.127 83 S HN 0.520 nan 8.310 nan 0.000 0.474 84 H N 1.520 120.614 119.070 0.040 0.000 3.233 84 H HA 0.156 4.713 4.556 0.002 0.000 0.263 84 H C 1.531 176.814 175.328 -0.074 0.000 1.168 84 H CA 0.555 56.597 56.048 -0.011 0.000 1.159 84 H CB 0.114 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 0.792 120.563 119.800 -0.049 0.000 2.344 85 Q HA -0.158 4.183 4.340 0.002 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 -0.221 120.298 120.500 0.030 0.000 2.538 86 R HA 0.273 4.614 4.340 0.002 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 -0.025 114.583 114.554 0.090 0.000 2.590 87 T HA 0.112 4.463 4.350 0.002 0.000 0.257 87 T C -1.366 173.361 174.700 0.044 0.000 1.080 87 T CA 0.249 62.379 62.100 0.050 0.000 1.180 87 T CB -0.899 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 -0.300 176.929 177.300 -0.119 0.000 1.186 88 P CA -0.443 62.592 63.100 -0.108 0.000 0.868 88 P CB -0.539 31.028 31.700 -0.222 0.000 0.856 89 C N 4.982 124.239 119.300 -0.072 0.000 2.657 89 C HA 0.316 4.777 4.460 0.002 0.000 0.404 89 C C 0.918 175.837 174.990 -0.119 0.000 1.291 89 C CA -0.038 58.984 59.018 0.006 0.000 2.218 89 C CB -0.254 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 0.435 120.810 120.400 -0.042 0.000 2.498 90 K HA 0.679 5.000 4.320 0.002 0.000 0.254 90 K C -0.490 176.121 176.600 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 4.380 3.960 0.002 0.000 0.296 91 G HA3 0.419 4.380 3.960 0.002 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 -0.960 107.877 108.800 0.062 0.000 2.562 92 G HA2 0.554 4.515 3.960 0.002 0.000 0.275 92 G HA3 0.554 4.515 3.960 0.002 0.000 0.275 92 G C -0.091 174.876 174.900 0.112 0.000 1.196 92 G CA -0.710 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 4.450 4.170 0.002 0.000 0.287 93 I C 0.530 176.744 176.117 0.161 0.000 1.012 93 I CA -0.523 60.901 61.300 0.207 0.000 1.195 93 I CB 1.286 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 4.632 4.340 0.002 0.000 0.318 94 R C -1.538 174.982 176.300 0.366 0.000 1.031 94 R CA -0.347 55.878 56.100 0.207 0.000 0.905 94 R CB 0.662 31.057 30.300 0.159 0.000 1.050 94 R HN 0.353 nan 8.270 nan 0.000 0.456 95 Y N 3.063 123.374 120.300 0.019 0.000 2.491 95 Y HA 0.299 4.850 4.550 0.001 0.000 0.334 95 Y C -0.282 175.621 175.900 0.005 0.000 0.969 95 Y CA -0.805 57.289 58.100 -0.011 0.000 1.241 95 Y CB 1.314 39.768 38.460 -0.009 0.000 1.105 95 Y HN 0.703 nan 8.280 nan 0.000 0.503 96 S N -0.951 114.818 115.700 0.115 0.000 2.543 96 S HA 0.195 4.666 4.470 0.002 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 1.167 64.411 63.200 0.073 0.000 1.111 96 S HN 0.512 nan 8.310 nan 0.000 0.457 97 T N -1.661 112.913 114.554 0.034 0.000 3.051 97 T HA 0.027 4.378 4.350 0.002 0.000 0.269 97 T C 0.485 175.196 174.700 0.019 0.000 1.127 97 T CA 1.551 63.665 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 1.509 121.921 120.400 0.020 0.000 2.349 98 D HA 0.137 4.778 4.640 0.002 0.000 0.224 98 D C 1.032 177.335 176.300 0.006 0.000 1.029 98 D CA 0.146 54.151 54.000 0.008 0.000 0.879 98 D CB 0.085 40.885 40.800 -0.000 0.000 0.906 98 D HN 0.596 nan 8.370 nan 0.000 0.528 99 V N -0.835 119.089 119.914 0.018 0.000 3.096 99 V HA 0.559 4.680 4.120 0.002 0.000 0.306 99 V C 0.242 176.297 176.094 -0.065 0.000 1.088 99 V CA -0.523 61.782 62.300 0.009 0.000 1.129 99 V CB 1.196 33.053 31.823 0.057 0.000 1.014 99 V HN 0.157 nan 8.190 nan 0.000 0.486 100 S N 0.945 116.528 115.700 -0.196 0.000 2.611 100 S HA 0.357 4.828 4.470 0.002 0.000 0.270 100 S C -0.018 174.236 174.600 -0.577 0.000 1.131 100 S CA 0.033 58.007 58.200 -0.378 0.000 0.826 100 S CB 1.009 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 1.023 120.482 119.914 -0.757 0.000 2.392 101 V HA -0.162 3.959 4.120 0.002 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 -1.151 119.174 120.400 -0.127 0.000 2.149 102 D HA -0.153 4.488 4.640 0.002 0.000 0.201 102 D C 2.066 178.441 176.300 0.124 0.000 0.972 102 D CA 1.247 55.244 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 0.861 121.144 120.200 0.139 0.000 2.031 103 E HA -0.143 4.208 4.350 0.002 0.000 0.193 103 E C 2.270 179.037 176.600 0.279 0.000 0.994 103 E CA 0.804 57.409 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 1.466 121.447 119.914 0.112 0.000 2.287 104 V HA -0.276 3.845 4.120 0.002 0.000 0.248 104 V C 2.397 178.556 176.094 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 31.408 31.823 0.079 0.000 0.646 104 V HN 0.250 nan 8.190 nan 0.000 0.447 105 K N 0.015 120.446 120.400 0.052 0.000 2.074 105 K HA -0.213 4.108 4.320 0.002 0.000 0.209 105 K C 2.255 179.003 176.600 0.247 0.000 1.048 105 K CA 1.709 58.012 56.287 0.027 0.000 0.926 105 K CB -0.441 31.886 32.500 -0.287 0.000 0.713 105 K HN 0.516 nan 8.250 nan 0.000 0.444 106 A N 0.921 123.882 122.820 0.235 0.000 1.840 106 A HA -0.131 4.190 4.320 0.002 0.000 0.214 106 A C 1.998 179.512 177.584 -0.117 0.000 1.198 106 A CA 1.064 53.089 52.037 -0.020 0.000 0.608 106 A CB -0.644 17.910 19.000 -0.742 0.000 0.839 106 A HN 0.133 nan 8.150 nan 0.000 0.443 107 L N -0.167 121.044 121.223 -0.019 0.000 2.137 107 L HA -0.237 4.104 4.340 0.002 0.000 0.213 107 L C 2.834 179.742 176.870 0.064 0.000 1.085 107 L CA 1.889 56.796 54.840 0.111 0.000 0.760 107 L CB -0.965 41.230 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 4.138 4.320 0.002 0.000 0.214 108 A C 2.491 180.019 177.584 -0.094 0.000 1.192 108 A CA 1.858 53.931 52.037 0.061 0.000 0.611 108 A CB -0.999 18.086 19.000 0.142 0.000 0.832 108 A HN 0.527 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 4.298 4.470 0.002 0.000 0.224 109 S C 1.904 176.148 174.600 -0.592 0.000 1.035 109 S CA 1.629 59.355 58.200 -0.790 0.000 1.018 109 S CB -0.932 61.971 63.200 -0.494 0.000 0.876 109 S HN 0.415 nan 8.310 nan 0.000 0.448 110 L N 0.092 121.205 121.223 -0.184 0.000 2.189 110 L HA -0.106 4.235 4.340 0.002 0.000 0.214 110 L C 2.835 179.654 176.870 -0.085 0.000 1.097 110 L CA 1.113 55.937 54.840 -0.026 0.000 0.764 110 L CB -0.519 41.577 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 4.337 4.480 0.002 0.000 0.264 111 M C 2.572 178.801 176.300 -0.118 0.000 1.067 111 M CA 2.198 57.454 55.300 -0.074 0.000 1.131 111 M CB -1.338 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 -0.548 113.841 114.554 -0.275 0.000 2.777 112 T HA -0.157 4.194 4.350 0.002 0.000 0.266 112 T C 1.770 176.348 174.700 -0.204 0.000 1.040 112 T CA 1.289 63.238 62.100 -0.253 0.000 1.141 112 T CB -0.403 68.296 68.868 -0.283 0.000 0.868 112 T HN 0.425 nan 8.240 nan 0.000 0.444 113 Y N 1.015 121.261 120.300 -0.090 0.000 2.337 113 Y HA 0.206 4.757 4.550 0.002 0.000 0.293 113 Y C 2.761 178.580 175.900 -0.135 0.000 1.123 113 Y CA 0.827 58.850 58.100 -0.128 0.000 1.201 113 Y CB -0.149 38.145 38.460 -0.276 0.000 1.011 113 Y HN 0.189 nan 8.280 nan 0.000 0.545 114 K N 0.480 120.884 120.400 0.007 0.000 1.991 114 K HA -0.205 4.116 4.320 0.002 0.000 0.212 114 K C 1.972 178.562 176.600 -0.017 0.000 1.049 114 K CA 2.073 58.355 56.287 -0.007 0.000 0.932 114 K CB -0.565 31.929 32.500 -0.011 0.000 0.717 114 K HN 0.313 nan 8.250 nan 0.000 0.441 115 C N 0.642 119.924 119.300 -0.030 0.000 2.410 115 C HA -0.062 4.399 4.460 0.002 0.000 0.281 115 C C 2.837 177.788 174.990 -0.065 0.000 1.318 115 C CA 0.639 59.619 59.018 -0.063 0.000 1.776 115 C CB -1.182 26.529 27.740 -0.049 0.000 1.942 115 C HN 0.658 nan 8.230 nan 0.000 0.508 116 A N 0.442 123.255 122.820 -0.012 0.000 1.845 116 A HA -0.101 4.220 4.320 0.002 0.000 0.215 116 A C 2.325 179.906 177.584 -0.004 0.000 1.195 116 A CA 2.064 54.108 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 -0.139 119.776 119.914 0.002 0.000 2.317 117 V HA -0.242 3.879 4.120 0.002 0.000 0.251 117 V C 2.125 178.227 176.094 0.014 0.000 1.065 117 V CA 2.179 64.484 62.300 0.009 0.000 1.049 117 V CB -0.520 31.322 31.823 0.031 0.000 0.651 117 V HN 0.375 nan 8.190 nan 0.000 0.450 118 V N -0.431 119.480 119.914 -0.004 0.000 3.514 118 V HA 0.153 4.274 4.120 0.002 0.000 0.301 118 V C 0.469 176.508 176.094 -0.092 0.000 1.346 118 V CA 0.245 62.528 62.300 -0.028 0.000 1.156 118 V CB -0.777 31.025 31.823 -0.035 0.000 1.029 118 V HN 0.652 nan 8.190 nan 0.000 0.428 119 D N 0.186 120.528 120.400 -0.097 0.000 2.708 119 D HA -0.142 4.499 4.640 0.002 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 -0.972 39.777 40.800 -0.086 0.000 1.059 119 D HN 0.349 nan 8.370 nan 0.000 0.428 120 V N 1.827 121.518 119.914 -0.373 0.000 2.328 120 V HA 0.255 4.376 4.120 0.002 0.000 0.278 120 V C -1.487 174.173 176.094 -0.723 0.000 1.021 120 V CA -1.259 60.583 62.300 -0.764 0.000 0.838 120 V CB 1.807 33.240 31.823 -0.651 0.000 0.999 120 V HN -0.027 nan 8.190 nan 0.000 0.447 121 P HA 0.079 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 -0.455 0.000 0.960 121 P CB -0.596 30.933 31.700 -0.285 0.000 1.911 122 F N -0.428 119.476 119.950 -0.076 0.000 2.588 122 F HA 0.570 5.098 4.527 0.002 0.000 0.314 122 F C 1.262 177.057 175.800 -0.007 0.000 1.069 122 F CA -1.407 56.577 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 0.212 109.155 108.800 0.238 0.000 2.547 123 G HA2 0.499 4.460 3.960 0.002 0.000 0.291 123 G HA3 0.499 4.460 3.960 0.002 0.000 0.291 123 G C -0.324 174.656 174.900 0.134 0.000 1.211 123 G CA -0.534 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 4.707 3.960 0.002 0.000 0.303 124 G HA3 0.746 4.707 3.960 0.002 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 0.495 123.368 122.820 0.088 0.000 2.601 125 A HA 0.855 5.176 4.320 0.002 0.000 0.291 125 A C -1.068 176.587 177.584 0.119 0.000 1.075 125 A CA -0.720 51.393 52.037 0.128 0.000 0.671 125 A CB 2.184 21.254 19.000 0.117 0.000 1.277 125 A HN 0.854 nan 8.150 nan 0.000 0.417 126 K N -0.679 119.814 120.400 0.155 0.000 2.562 126 K HA 0.780 5.101 4.320 0.002 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 2.088 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 0.985 123.947 122.820 0.236 0.000 2.384 127 A HA 0.924 5.245 4.320 0.002 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 0.011 109.022 108.800 0.352 0.000 2.413 128 G HA2 0.544 4.505 3.960 0.002 0.000 0.285 128 G HA3 0.544 4.505 3.960 0.002 0.000 0.285 128 G C -1.228 173.722 174.900 0.084 0.000 1.337 128 G CA -0.256 44.984 45.100 0.233 0.000 1.324 128 G HN 0.835 nan 8.290 nan 0.000 0.611 129 V N 2.251 122.067 119.914 -0.163 0.000 2.644 129 V HA 0.449 4.570 4.120 0.002 0.000 0.295 129 V C 0.674 176.608 176.094 -0.266 0.000 1.053 129 V CA -0.673 61.331 62.300 -0.493 0.000 0.987 129 V CB 2.013 33.208 31.823 -1.047 0.000 1.006 129 V HN 0.606 nan 8.190 nan 0.000 0.472 130 K N 4.829 125.090 120.400 -0.231 0.000 2.778 130 K HA 0.377 4.698 4.320 0.002 0.000 0.238 130 K C -0.572 175.939 176.600 -0.149 0.000 1.233 130 K CA -0.043 56.177 56.287 -0.111 0.000 1.195 130 K CB -0.082 32.410 32.500 -0.014 0.000 1.743 130 K HN 0.727 nan 8.250 nan 0.000 0.418 131 I N -2.419 118.028 120.570 -0.204 0.000 3.206 131 I HA 0.418 4.589 4.170 0.002 0.000 0.313 131 I C -0.793 175.320 176.117 -0.006 0.000 1.103 131 I CA -1.177 60.031 61.300 -0.154 0.000 0.985 131 I CB 2.013 39.715 38.000 -0.498 0.000 1.240 131 I HN 0.012 nan 8.210 nan 0.000 0.464 132 N N 2.682 121.468 118.700 0.143 0.000 2.706 132 N HA 0.378 5.119 4.740 0.002 0.000 0.240 132 N C -2.202 173.454 175.510 0.244 0.000 1.039 132 N CA -1.710 51.435 53.050 0.160 0.000 0.888 132 N CB 1.430 39.999 38.487 0.138 0.000 1.128 132 N HN 0.370 nan 8.380 nan 0.000 0.512 133 P HA -0.210 nan 4.420 nan 0.000 0.220 133 P C 0.165 177.605 177.300 0.233 0.000 1.142 133 P CA 1.421 64.665 63.100 0.240 0.000 0.801 133 P CB 0.152 31.986 31.700 0.224 0.000 0.764 134 K N -1.991 118.517 120.400 0.180 0.000 2.426 134 K HA 0.092 4.413 4.320 0.002 0.000 0.193 134 K C 1.077 177.731 176.600 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 32.378 32.500 0.086 0.000 0.821 134 K HN 0.163 nan 8.250 nan 0.000 0.513 135 N N 0.116 118.880 118.700 0.107 0.000 2.415 135 N HA 0.009 4.750 4.740 0.002 0.000 0.174 135 N C -0.172 175.192 175.510 -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 -0.231 0.000 1.036 135 N HN 0.100 nan 8.380 nan 0.000 0.449 136 Y N 1.063 121.373 120.300 0.015 0.000 2.335 136 Y HA 0.251 4.802 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 -1.292 56.813 58.100 0.009 0.000 1.241 136 Y CB 0.327 38.791 38.460 0.006 0.000 1.235 136 Y HN -0.160 nan 8.280 nan 0.000 0.492 137 T N -2.863 111.769 114.554 0.130 0.000 2.766 137 T HA 0.047 4.398 4.350 0.002 0.000 0.295 137 T C 0.728 175.502 174.700 0.124 0.000 1.024 137 T CA -0.341 61.813 62.100 0.090 0.000 1.018 137 T CB 0.598 69.492 68.868 0.043 0.000 1.002 137 T HN 0.723 nan 8.240 nan 0.000 0.532 138 D N -0.632 119.837 120.400 0.115 0.000 2.265 138 D HA -0.103 4.538 4.640 0.002 0.000 0.208 138 D C 1.882 178.236 176.300 0.090 0.000 0.977 138 D CA 0.856 54.951 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 -0.090 120.127 120.200 0.028 0.000 2.216 139 E HA -0.095 4.256 4.350 0.002 0.000 0.192 139 E C 1.047 177.598 176.600 -0.080 0.000 0.973 139 E CA 0.393 56.760 56.400 -0.056 0.000 0.851 139 E CB 0.234 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 1.006 121.409 120.400 0.004 0.000 2.097 140 D HA -0.162 4.479 4.640 0.002 0.000 0.195 140 D C 2.164 178.451 176.300 -0.021 0.000 0.989 140 D CA 0.874 54.900 54.000 0.043 0.000 0.827 140 D CB -0.359 40.572 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 0.005 0.000 2.079 141 L HA -0.171 4.170 4.340 0.002 0.000 0.210 141 L C 2.441 179.152 176.870 -0.265 0.000 1.081 141 L CA 1.210 56.053 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 0.557 120.367 120.200 -0.650 0.000 2.031 142 E HA -0.242 4.109 4.350 0.002 0.000 0.193 142 E C 2.178 178.482 176.600 -0.493 0.000 0.994 142 E CA 1.245 56.947 56.400 -1.163 0.000 0.800 142 E CB 0.106 29.108 29.700 -1.163 0.000 0.752 142 E HN 0.374 nan 8.360 nan 0.000 0.447 143 K N 0.194 120.427 120.400 -0.279 0.000 2.074 143 K HA -0.188 4.133 4.320 0.002 0.000 0.209 143 K C 2.208 178.790 176.600 -0.031 0.000 1.048 143 K CA 1.668 57.880 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 3.913 4.170 0.002 0.000 0.242 144 I C 2.829 179.059 176.117 0.189 0.000 1.091 144 I CA 1.672 63.040 61.300 0.113 0.000 1.368 144 I CB -0.632 37.336 38.000 -0.054 0.000 1.058 144 I HN 0.332 nan 8.210 nan 0.000 0.410 145 T N -0.746 113.920 114.554 0.187 0.000 3.023 145 T HA -0.047 4.305 4.350 0.002 0.000 0.266 145 T C 1.962 176.817 174.700 0.259 0.000 1.093 145 T CA 0.646 62.969 62.100 0.373 0.000 1.129 145 T CB -0.137 69.072 68.868 0.569 0.000 0.899 145 T HN 0.274 nan 8.240 nan 0.000 0.491 146 R N 0.187 120.736 120.500 0.081 0.000 2.075 146 R HA 0.191 4.532 4.340 0.002 0.000 0.226 146 R C 2.712 179.005 176.300 -0.012 0.000 1.114 146 R CA 1.028 57.149 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 0.897 121.357 120.500 -0.067 0.000 2.115 147 R HA -0.105 4.236 4.340 0.002 0.000 0.230 147 R C 1.768 177.802 176.300 -0.444 0.000 1.111 147 R CA 1.246 57.195 56.100 -0.252 0.000 0.976 147 R CB -0.720 29.411 30.300 -0.281 0.000 0.870 147 R HN 0.144 nan 8.270 nan 0.000 0.445 148 F N 0.579 120.282 119.950 -0.411 0.000 2.186 148 F HA -0.056 4.472 4.527 0.001 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 38.480 39.000 0.135 0.000 1.019 148 F HN 0.016 nan 8.300 nan 0.000 0.489 149 T N 0.824 115.352 114.554 -0.044 0.000 2.821 149 T HA -0.160 4.191 4.350 0.002 0.000 0.267 149 T C 2.100 176.750 174.700 -0.085 0.000 1.046 149 T CA 1.401 63.453 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 1.074 120.615 119.600 -0.097 0.000 2.132 150 M HA -0.007 4.474 4.480 0.002 0.000 0.263 150 M C 2.269 178.501 176.300 -0.114 0.000 1.065 150 M CA 1.333 56.579 55.300 -0.089 0.000 1.122 150 M CB -0.874 31.660 32.600 -0.109 0.000 1.365 150 M HN 0.171 nan 8.290 nan 0.000 0.411 151 E N 0.372 120.455 120.200 -0.194 0.000 2.047 151 E HA -0.081 4.270 4.350 0.002 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 -0.511 29.076 29.700 -0.188 0.000 0.752 151 E HN 0.490 nan 8.360 nan 0.000 0.449 152 L N 0.568 121.662 121.223 -0.215 0.000 2.046 152 L HA -0.147 4.194 4.340 0.002 0.000 0.208 152 L C 2.568 179.447 176.870 0.016 0.000 1.077 152 L CA 1.013 55.770 54.840 -0.140 0.000 0.747 152 L CB -0.626 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 1.434 124.252 122.820 -0.002 0.000 1.892 153 A HA -0.243 4.078 4.320 0.002 0.000 0.218 153 A C 2.008 179.631 177.584 0.066 0.000 1.188 153 A CA 2.146 54.232 52.037 0.080 0.000 0.631 153 A CB -0.547 18.521 19.000 0.113 0.000 0.822 153 A HN 0.569 nan 8.150 nan 0.000 0.447 154 K N -1.700 118.720 120.400 0.033 0.000 2.589 154 K HA 0.166 4.487 4.320 0.002 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 -0.142 120.327 120.400 0.116 0.000 2.585 155 K HA 0.118 4.439 4.320 0.002 0.000 0.210 155 K C 0.477 177.211 176.600 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 1.579 110.420 108.800 0.068 0.000 2.132 156 G HA2 -0.249 3.712 3.960 0.002 0.000 0.234 156 G HA3 -0.249 3.712 3.960 0.002 0.000 0.234 156 G C 0.062 174.733 174.900 -0.381 0.000 0.989 156 G CA -0.204 44.791 45.100 -0.175 0.000 0.676 156 G HN 0.205 nan 8.290 nan 0.000 0.522 157 F N 0.263 120.167 119.950 -0.078 0.000 2.837 157 F HA 0.680 5.208 4.527 0.002 0.000 0.298 157 F C 0.719 176.446 175.800 -0.122 0.000 1.161 157 F CA -0.358 57.591 58.000 -0.085 0.000 1.353 157 F CB 0.518 39.479 39.000 -0.065 0.000 0.951 157 F HN 0.255 nan 8.300 nan 0.000 0.508 158 I N -0.203 120.326 120.570 -0.069 0.000 2.661 158 I HA 0.515 4.686 4.170 0.002 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 1.319 39.218 38.000 -0.169 0.000 1.532 158 I HN 0.138 nan 8.210 nan 0.000 0.488 159 G N 5.563 114.117 108.800 -0.410 0.000 2.343 159 G HA2 0.205 4.166 3.960 0.002 0.000 0.298 159 G HA3 0.205 4.166 3.960 0.002 0.000 0.298 159 G C -3.107 171.619 174.900 -0.290 0.000 1.644 159 G CA -0.503 44.322 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 1.644 178.885 177.300 -0.098 0.000 1.144 160 P CA 2.192 65.216 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 -2.201 106.548 108.800 -0.085 0.000 2.944 161 G HA2 0.114 4.075 3.960 0.002 0.000 0.220 161 G HA3 0.114 4.075 3.960 0.002 0.000 0.220 161 G C 1.110 175.943 174.900 -0.112 0.000 1.100 161 G CA 0.255 45.312 45.100 -0.071 0.000 0.780 161 G HN 0.253 nan 8.290 nan 0.000 0.539 162 V N -2.188 117.632 119.914 -0.156 0.000 2.721 162 V HA 0.361 4.482 4.120 0.002 0.000 0.236 162 V C 0.065 176.035 176.094 -0.207 0.000 1.116 162 V CA 0.508 62.681 62.300 -0.211 0.000 1.148 162 V CB 0.481 32.150 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 0.540 5.181 4.640 0.002 0.000 0.227 163 D C -1.559 174.619 176.300 -0.204 0.000 1.249 163 D CA -0.154 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 5.177 124.957 119.914 -0.223 0.000 2.305 164 V HA 0.357 4.478 4.120 0.002 0.000 0.275 164 V C -2.177 173.823 176.094 -0.157 0.000 1.020 164 V CA -1.526 60.632 62.300 -0.235 0.000 0.811 164 V CB 1.414 33.036 31.823 -0.335 0.000 1.031 164 V HN 0.407 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 63.307 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 1.687 124.504 122.820 -0.006 0.000 2.529 166 A HA 0.760 5.081 4.320 0.002 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 0.537 nan 4.420 nan 0.000 0.274 167 P C -0.422 176.860 177.300 -0.029 0.000 1.246 167 P CA 0.006 63.073 63.100 -0.056 0.000 0.795 167 P CB 0.821 32.472 31.700 -0.082 0.000 1.006 168 N N -1.068 117.611 118.700 -0.035 0.000 3.622 168 N HA 0.312 5.053 4.740 0.002 0.000 0.352 168 N C -1.240 174.264 175.510 -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 38.801 38.487 0.043 0.000 2.399 168 N HN 0.157 nan 8.380 nan 0.000 0.545 169 M N 1.265 120.880 119.600 0.024 0.000 2.303 169 M HA 0.043 4.524 4.480 0.002 0.000 0.350 169 M C 0.212 176.527 176.300 0.025 0.000 1.518 169 M CA 0.946 56.263 55.300 0.029 0.000 1.070 169 M CB -0.001 32.630 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 4.346 4.470 0.002 0.000 0.318 170 S C -0.075 174.455 174.600 -0.116 0.000 1.181 170 S CA 1.191 59.395 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 -1.783 112.662 114.554 -0.181 0.000 2.909 171 T HA 0.789 5.140 4.350 0.002 0.000 0.299 171 T C 0.059 174.645 174.700 -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 0.751 nan 8.240 nan 0.000 0.477 172 G N 0.618 109.296 108.800 -0.204 0.000 2.782 172 G HA2 0.509 4.470 3.960 0.002 0.000 0.304 172 G HA3 0.509 4.470 3.960 0.002 0.000 0.304 172 G C 0.389 175.168 174.900 -0.202 0.000 1.315 172 G CA -0.232 44.764 45.100 -0.173 0.000 0.791 172 G HN 0.848 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 4.082 4.350 0.002 0.000 0.200 173 E C 1.974 178.404 176.600 -0.282 0.000 1.008 173 E CA 1.409 57.694 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 4.189 4.340 0.002 0.000 0.230 174 R C 2.280 177.988 176.300 -0.986 0.000 1.140 174 R CA 1.876 57.560 56.100 -0.692 0.000 0.940 174 R CB -0.058 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 0.677 120.463 120.200 -0.691 0.000 2.153 175 E HA -0.191 4.160 4.350 0.002 0.000 0.194 175 E C 1.955 178.507 176.600 -0.080 0.000 0.988 175 E CA 0.926 57.174 56.400 -0.254 0.000 0.811 175 E CB -0.272 29.404 29.700 -0.042 0.000 0.746 175 E HN 0.438 nan 8.360 nan 0.000 0.466 176 M N 0.923 120.431 119.600 -0.153 0.000 2.296 176 M HA -0.008 4.473 4.480 0.002 0.000 0.265 176 M C 2.301 178.571 176.300 -0.051 0.000 1.064 176 M CA 0.947 56.204 55.300 -0.071 0.000 1.109 176 M CB -0.975 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 4.382 4.470 0.002 0.000 0.223 177 S C 1.692 176.337 174.600 0.075 0.000 1.030 177 S CA 0.594 58.746 58.200 -0.079 0.000 0.970 177 S CB -0.078 63.014 63.200 -0.180 0.000 0.830 177 S HN 0.488 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 4.692 4.660 -0.000 0.000 0.309 178 W C 2.183 178.737 176.519 0.059 0.000 1.206 178 W CA 0.106 57.481 57.345 0.051 0.000 1.284 178 W CB -1.402 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 0.523 121.276 120.570 0.305 0.000 2.127 179 I HA -0.343 3.828 4.170 0.002 0.000 0.241 179 I C 2.581 178.792 176.117 0.157 0.000 1.075 179 I CA 1.960 63.381 61.300 0.201 0.000 1.334 179 I CB -1.116 36.970 38.000 0.143 0.000 1.040 179 I HN -0.143 nan 8.210 nan 0.000 0.405 180 A N 0.084 122.977 122.820 0.121 0.000 1.978 180 A HA -0.302 4.019 4.320 0.002 0.000 0.220 180 A C 1.968 179.613 177.584 0.102 0.000 1.170 180 A CA 2.366 54.465 52.037 0.103 0.000 0.636 180 A CB -0.670 18.388 19.000 0.096 0.000 0.810 180 A HN 0.489 nan 8.150 nan 0.000 0.448 181 D N -1.109 119.370 120.400 0.131 0.000 2.224 181 D HA -0.110 4.531 4.640 0.002 0.000 0.205 181 D C 2.088 178.435 176.300 0.077 0.000 0.965 181 D CA 1.884 55.950 54.000 0.110 0.000 0.852 181 D CB -0.059 40.832 40.800 0.151 0.000 0.947 181 D HN 0.460 nan 8.370 nan 0.000 0.494 182 T N -2.502 112.112 114.554 0.099 0.000 3.054 182 T HA -0.100 4.251 4.350 0.002 0.000 0.259 182 T C 1.950 176.670 174.700 0.033 0.000 1.092 182 T CA 0.433 62.565 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 4.880 4.550 0.001 0.000 0.287 183 Y C 2.699 178.549 175.900 -0.083 0.000 1.124 183 Y CA 1.164 59.230 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 -1.109 121.661 122.820 -0.084 0.000 2.121 184 A HA -0.086 4.235 4.320 0.002 0.000 0.218 184 A C 2.112 179.595 177.584 -0.169 0.000 1.154 184 A CA 1.733 53.630 52.037 -0.234 0.000 0.679 184 A CB -0.746 17.975 19.000 -0.466 0.000 0.795 184 A HN 0.461 nan 8.150 nan 0.000 0.458 185 S N -1.454 114.186 115.700 -0.099 0.000 2.535 185 S HA 0.077 4.548 4.470 0.002 0.000 0.214 185 S C 1.281 175.837 174.600 -0.072 0.000 0.980 185 S CA 0.780 58.961 58.200 -0.032 0.000 0.907 185 S CB 0.226 63.422 63.200 -0.006 0.000 0.790 185 S HN 0.649 nan 8.310 nan 0.000 0.510 186 T N 2.076 116.542 114.554 -0.146 0.000 2.435 186 T HA 0.337 4.688 4.350 0.002 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 1.389 121.749 120.570 -0.350 0.000 2.127 187 I HA -0.058 4.113 4.170 0.002 0.000 0.241 187 I C 2.440 178.348 176.117 -0.348 0.000 1.075 187 I CA 1.610 62.705 61.300 -0.341 0.000 1.334 187 I CB -0.959 36.793 38.000 -0.414 0.000 1.040 187 I HN 0.489 nan 8.210 nan 0.000 0.405 188 G N -0.056 108.333 108.800 -0.685 0.000 3.186 188 G HA2 -0.160 3.801 3.960 0.002 0.000 0.214 188 G HA3 -0.160 3.801 3.960 0.002 0.000 0.214 188 G C 1.311 176.097 174.900 -0.189 0.000 1.222 188 G CA -0.070 44.818 45.100 -0.354 0.000 0.921 188 G HN 0.493 nan 8.290 nan 0.000 0.504 189 H N -0.403 118.506 119.070 -0.269 0.000 2.456 189 H HA -0.097 4.460 4.556 0.001 0.000 0.296 189 H C 0.723 175.770 175.328 -0.468 0.000 1.079 189 H CA 1.166 56.987 56.048 -0.379 0.000 1.322 189 H CB 0.303 29.771 29.762 -0.490 0.000 1.388 189 H HN 0.566 nan 8.280 nan 0.000 0.538 190 Y N -0.154 120.131 120.300 -0.026 0.000 2.481 190 Y HA 0.143 4.694 4.550 0.002 0.000 0.247 190 Y C 0.424 176.305 175.900 -0.030 0.000 1.151 190 Y CA -0.563 57.513 58.100 -0.041 0.000 1.238 190 Y CB 0.667 39.140 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 4.644 4.640 0.002 0.000 0.256 191 D C 1.139 177.493 176.300 0.091 0.000 1.193 191 D CA 0.411 54.466 54.000 0.092 0.000 0.881 191 D CB 1.006 41.870 40.800 0.107 0.000 1.143 191 D HN 0.307 nan 8.370 nan 0.000 0.473 192 I N 3.476 124.106 120.570 0.100 0.000 2.830 192 I HA -0.171 4.000 4.170 0.002 0.000 0.263 192 I C 0.621 176.882 176.117 0.239 0.000 1.230 192 I CA 0.608 61.972 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 0.791 119.612 118.700 0.202 0.000 2.328 193 N HA 0.222 4.963 4.740 0.002 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 0.303 123.238 122.820 0.191 0.000 1.958 194 A HA -0.222 4.099 4.320 0.002 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 0.133 0.000 0.642 194 A CB -0.626 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 -1.235 117.903 119.070 0.114 0.000 2.533 195 H HA 0.503 5.059 4.556 0.001 0.000 0.271 195 H C 1.491 176.820 175.328 0.002 0.000 1.000 195 H CA 0.484 56.572 56.048 0.065 0.000 1.149 195 H CB 0.008 29.797 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 4.386 4.320 0.002 0.000 0.234 196 A C 2.043 179.568 177.584 -0.098 0.000 1.253 196 A CA 0.263 52.294 52.037 -0.009 0.000 0.894 196 A CB -0.981 18.011 19.000 -0.014 0.000 0.963 196 A HN 0.695 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 4.782 4.460 0.002 0.000 0.283 197 C C 0.997 175.826 174.990 -0.268 0.000 1.373 197 C CA 0.556 59.349 59.018 -0.374 0.000 1.781 197 C CB -1.578 25.671 27.740 -0.818 0.000 1.886 197 C HN 0.350 nan 8.230 nan 0.000 0.520 198 V N 0.568 120.391 119.914 -0.152 0.000 3.114 198 V HA 0.740 4.861 4.120 0.002 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 0.246 114.768 114.554 -0.054 0.000 2.907 199 T HA 0.734 5.085 4.350 0.002 0.000 0.290 199 T C 0.693 175.369 174.700 -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 0.962 109.736 108.800 -0.042 0.000 2.143 200 G HA2 -0.242 3.719 3.960 0.002 0.000 0.249 200 G HA3 -0.242 3.719 3.960 0.002 0.000 0.249 200 G C -0.090 174.763 174.900 -0.079 0.000 0.981 200 G CA 0.486 45.548 45.100 -0.063 0.000 0.665 200 G HN 1.144 nan 8.290 nan 0.000 0.528 201 K N 0.179 120.540 120.400 -0.065 0.000 2.138 201 K HA 0.608 4.929 4.320 0.002 0.000 0.251 201 K C -2.410 174.138 176.600 -0.086 0.000 1.015 201 K CA -1.644 54.600 56.287 -0.072 0.000 0.917 201 K CB 0.815 33.294 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 0.825 121.323 120.570 -0.118 0.000 2.226 203 I HA -0.186 3.985 4.170 0.002 0.000 0.245 203 I C 1.988 178.070 176.117 -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 0.348 116.021 115.700 -0.045 0.000 2.507 204 S HA -0.125 4.346 4.470 0.002 0.000 0.235 204 S C 1.499 176.087 174.600 -0.021 0.000 0.988 204 S CA 0.663 58.850 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 0.411 120.196 119.800 -0.025 0.000 2.247 205 Q HA 0.338 4.679 4.340 0.002 0.000 0.211 205 Q C 1.090 177.079 176.000 -0.019 0.000 0.861 205 Q CA 0.643 56.443 55.803 -0.005 0.000 0.949 205 Q CB 0.839 29.585 28.738 0.014 0.000 1.115 205 Q HN 0.760 nan 8.270 nan 0.000 0.507 206 G N 0.341 109.119 108.800 -0.036 0.000 2.157 206 G HA2 -0.112 3.849 3.960 0.002 0.000 0.118 206 G HA3 -0.112 3.849 3.960 0.002 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 -0.824 107.949 108.800 -0.045 0.000 2.535 207 G HA2 0.674 4.635 3.960 0.002 0.000 0.282 207 G HA3 0.674 4.635 3.960 0.002 0.000 0.282 207 G C -0.150 174.721 174.900 -0.049 0.000 1.350 207 G CA -0.284 44.780 45.100 -0.059 0.000 1.039 207 G HN 0.977 nan 8.290 nan 0.000 0.509 208 I N -1.453 119.083 120.570 -0.057 0.000 2.686 208 I HA 0.322 4.494 4.170 0.002 0.000 0.295 208 I C -0.853 175.233 176.117 -0.053 0.000 1.114 208 I CA -1.046 60.253 61.300 -0.001 0.000 1.038 208 I CB 1.977 40.012 38.000 0.059 0.000 1.238 208 I HN 0.504 nan 8.210 nan 0.000 0.420 209 H N 5.463 124.529 119.070 -0.007 0.000 3.026 209 H HA 0.384 4.941 4.556 0.002 0.000 0.289 209 H C 0.881 176.192 175.328 -0.029 0.000 1.022 209 H CA 1.421 57.460 56.048 -0.016 0.000 1.477 209 H CB 0.589 30.337 29.762 -0.025 0.000 1.510 209 H HN 0.818 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 3.726 3.960 0.002 0.000 0.182 210 G HA3 -0.235 3.726 3.960 0.002 0.000 0.182 210 G C 1.596 176.509 174.900 0.021 0.000 1.003 210 G CA -0.081 45.075 45.100 0.094 0.000 0.666 210 G HN 0.535 nan 8.290 nan 0.000 0.506 211 R N 0.080 120.562 120.500 -0.030 0.000 2.093 211 R HA 0.238 4.579 4.340 0.002 0.000 0.224 211 R C 2.612 178.845 176.300 -0.112 0.000 1.101 211 R CA 1.198 57.260 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 0.602 121.084 120.570 -0.146 0.000 2.179 212 I HA -0.265 3.906 4.170 0.002 0.000 0.242 212 I C 2.194 178.052 176.117 -0.432 0.000 1.088 212 I CA 1.758 62.908 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 1.028 116.508 115.700 -0.367 0.000 2.527 213 S HA 0.131 4.602 4.470 0.002 0.000 0.222 213 S C 2.112 176.687 174.600 -0.041 0.000 0.985 213 S CA 0.378 58.411 58.200 -0.278 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 2.488 125.266 122.820 -0.070 0.000 1.884 214 A HA -0.152 4.169 4.320 0.002 0.000 0.219 214 A C 2.421 179.962 177.584 -0.071 0.000 1.197 214 A CA 2.497 54.500 52.037 -0.057 0.000 0.637 214 A CB -1.890 17.071 19.000 -0.065 0.000 0.827 214 A HN 0.555 nan 8.150 nan 0.000 0.450 215 T N -0.498 114.012 114.554 -0.073 0.000 2.788 215 T HA -0.009 4.342 4.350 0.002 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 -0.612 68.223 68.868 -0.055 0.000 0.867 215 T HN 0.632 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 3.751 3.960 0.002 0.000 0.215 216 G HA3 -0.210 3.751 3.960 0.002 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 0.275 120.757 120.500 -0.030 0.000 2.127 217 R HA -0.061 4.280 4.340 0.002 0.000 0.238 217 R C 2.662 178.733 176.300 -0.381 0.000 1.134 217 R CA 1.424 57.196 56.100 -0.548 0.000 0.975 217 R CB -0.474 29.365 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 3.810 3.960 0.002 0.000 0.214 218 G HA3 -0.151 3.810 3.960 0.002 0.000 0.214 218 G C 1.354 176.188 174.900 -0.111 0.000 1.166 218 G CA 0.379 45.412 45.100 -0.111 0.000 0.793 218 G HN 0.185 nan 8.290 nan 0.000 0.533 219 V N 0.553 120.413 119.914 -0.090 0.000 2.332 219 V HA -0.159 3.962 4.120 0.002 0.000 0.248 219 V C 2.313 178.367 176.094 -0.067 0.000 1.055 219 V CA 1.991 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 4.296 4.527 0.002 0.000 0.297 220 F C 2.375 178.073 175.800 -0.170 0.000 1.113 220 F CA 2.339 60.146 58.000 -0.322 0.000 1.218 220 F CB -0.630 38.065 39.000 -0.508 0.000 0.984 220 F HN 0.273 nan 8.300 nan 0.000 0.472 221 H N -0.846 118.159 119.070 -0.109 0.000 2.387 221 H HA -0.075 4.482 4.556 0.002 0.000 0.299 221 H C 2.471 177.757 175.328 -0.071 0.000 1.090 221 H CA 0.541 56.513 56.048 -0.127 0.000 1.332 221 H CB -0.623 29.146 29.762 0.012 0.000 1.386 221 H HN 0.494 nan 8.280 nan 0.000 0.516 222 G N 0.913 109.746 108.800 0.056 0.000 2.446 222 G HA2 -0.230 3.731 3.960 0.002 0.000 0.217 222 G HA3 -0.230 3.731 3.960 0.002 0.000 0.217 222 G C 1.636 176.695 174.900 0.266 0.000 1.168 222 G CA 1.045 46.230 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 3.982 4.170 0.002 0.000 0.238 223 I C 2.691 178.912 176.117 0.175 0.000 1.070 223 I CA 1.802 63.190 61.300 0.146 0.000 1.332 223 I CB -0.523 37.584 38.000 0.178 0.000 1.044 223 I HN 0.404 nan 8.210 nan 0.000 0.402 224 E N 1.803 122.116 120.200 0.188 0.000 2.086 224 E HA -0.325 4.026 4.350 0.002 0.000 0.205 224 E C 1.948 178.553 176.600 0.008 0.000 1.027 224 E CA 2.019 58.469 56.400 0.083 0.000 0.830 224 E CB -0.265 29.452 29.700 0.028 0.000 0.751 224 E HN 0.398 nan 8.360 nan 0.000 0.456 225 N N -0.833 117.889 118.700 0.037 0.000 2.322 225 N HA -0.173 4.568 4.740 0.002 0.000 0.189 225 N C 1.340 176.713 175.510 -0.229 0.000 1.012 225 N CA 1.400 54.402 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 4.830 4.527 0.002 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 0.158 120.735 120.570 0.012 0.000 3.291 227 I HA -0.087 4.085 4.170 0.002 0.000 0.279 227 I C 0.597 176.613 176.117 -0.168 0.000 1.294 227 I CA 1.156 62.368 61.300 -0.147 0.000 1.428 227 I CB -0.061 37.663 38.000 -0.459 0.000 1.070 227 I HN 0.154 nan 8.210 nan 0.000 0.478 228 E N -0.041 120.093 120.200 -0.109 0.000 2.624 228 E HA 0.105 4.456 4.350 0.002 0.000 0.210 228 E C -0.301 176.284 176.600 -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 0.692 119.399 118.700 0.012 0.000 2.976 229 N HA 0.240 4.981 4.740 0.002 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 0.587 39.122 38.487 0.079 0.000 1.184 229 N HN 0.130 nan 8.380 nan 0.000 0.497 230 A N 1.307 124.139 122.820 0.020 0.000 1.865 230 A HA -0.410 3.911 4.320 0.002 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 0.008 0.000 0.785 230 A CB -1.508 17.487 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 4.089 4.470 0.002 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 1.455 121.766 120.300 0.018 0.000 2.109 232 Y HA 0.041 4.592 4.550 0.002 0.000 0.285 232 Y C 2.942 178.860 175.900 0.031 0.000 1.131 232 Y CA 1.237 59.365 58.100 0.046 0.000 1.121 232 Y CB -0.554 37.972 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 4.275 4.480 0.002 0.000 0.262 233 M C 1.988 178.317 176.300 0.048 0.000 1.065 233 M CA 1.260 56.612 55.300 0.088 0.000 1.076 233 M CB -1.218 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 0.795 116.512 115.700 0.028 0.000 2.377 234 S HA 0.032 4.503 4.470 0.002 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 1.695 122.271 120.570 0.010 0.000 2.286 235 I HA -0.121 4.050 4.170 0.002 0.000 0.248 235 I C 1.919 178.061 176.117 0.042 0.000 1.115 235 I CA 0.870 62.181 61.300 0.019 0.000 1.392 235 I CB -0.410 37.606 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 4.270 4.340 0.002 0.000 0.215 236 L C 1.385 178.279 176.870 0.040 0.000 1.117 236 L CA 1.305 56.178 54.840 0.055 0.000 0.782 236 L CB -1.498 40.598 42.059 0.061 0.000 0.914 236 L HN 0.596 nan 8.230 nan 0.000 0.441 237 G N 0.918 109.738 108.800 0.032 0.000 2.333 237 G HA2 -0.297 3.664 3.960 0.002 0.000 0.296 237 G HA3 -0.297 3.664 3.960 0.002 0.000 0.296 237 G C -0.013 174.904 174.900 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 0.547 5.028 4.480 0.002 0.000 0.277 238 M C 0.266 176.575 176.300 0.014 0.000 1.284 238 M CA -0.793 54.520 55.300 0.023 0.000 0.801 238 M CB 1.917 34.531 32.600 0.025 0.000 1.712 238 M HN 0.128 nan 8.290 nan 0.000 0.453 239 T N 0.532 115.092 114.554 0.009 0.000 2.923 239 T HA 0.613 4.964 4.350 0.002 0.000 0.281 239 T C -2.596 172.092 174.700 -0.020 0.000 0.995 239 T CA -1.465 60.635 62.100 0.000 0.000 0.985 239 T CB 1.503 70.375 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 1.122 32.803 31.700 -0.031 0.000 1.017 241 G N 1.278 109.968 108.800 -0.183 0.000 2.907 241 G HA2 -0.194 3.767 3.960 0.002 0.000 0.686 241 G HA3 -0.194 3.767 3.960 0.002 0.000 0.686 241 G C -0.006 174.782 174.900 -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 1.903 121.926 119.950 0.122 0.000 2.234 242 F HA 0.103 4.631 4.527 0.002 0.000 0.299 242 F C 2.892 178.784 175.800 0.152 0.000 1.087 242 F CA 1.784 59.872 58.000 0.146 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 0.322 109.306 108.800 0.306 0.000 2.550 243 G HA2 -0.316 3.645 3.960 0.002 0.000 0.222 243 G HA3 -0.316 3.645 3.960 0.002 0.000 0.222 243 G C 1.202 176.183 174.900 0.135 0.000 1.113 243 G CA 1.644 46.861 45.100 0.195 0.000 0.748 243 G HN 0.530 nan 8.290 nan 0.000 0.585 244 D N -1.277 119.192 120.400 0.115 0.000 2.469 244 D HA 0.184 4.825 4.640 0.002 0.000 0.213 244 D C 0.639 177.000 176.300 0.102 0.000 1.135 244 D CA -0.176 53.876 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 0.216 120.705 120.400 0.147 0.000 2.179 245 K HA 0.570 4.891 4.320 0.002 0.000 0.238 245 K C -0.263 176.470 176.600 0.222 0.000 1.033 245 K CA -0.294 56.097 56.287 0.173 0.000 0.926 245 K CB 1.205 33.817 32.500 0.187 0.000 1.151 245 K HN -0.092 nan 8.250 nan 0.000 0.492 246 T N 0.299 114.999 114.554 0.243 0.000 2.923 246 T HA 0.695 5.046 4.350 0.002 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 0.905 120.917 119.950 0.103 0.000 2.645 247 F HA 0.926 5.454 4.527 0.001 0.000 0.310 247 F C -1.159 174.693 175.800 0.085 0.000 1.102 247 F CA -1.380 56.679 58.000 0.098 0.000 0.952 247 F CB 1.131 40.199 39.000 0.114 0.000 1.326 247 F HN 0.695 nan 8.300 nan 0.000 0.456 248 A N 2.014 124.942 122.820 0.179 0.000 2.353 248 A HA 0.682 5.003 4.320 0.002 0.000 0.299 248 A C -1.609 176.084 177.584 0.181 0.000 1.089 248 A CA -0.682 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 1.707 nan 8.150 nan 0.000 0.447 249 V N 2.741 122.762 119.914 0.179 0.000 2.427 249 V HA 0.564 4.686 4.120 0.002 0.000 0.286 249 V C -0.084 176.078 176.094 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 0.989 nan 8.190 nan 0.000 0.452 250 Q N 4.530 124.386 119.800 0.093 0.000 2.243 250 Q HA 0.604 4.945 4.340 0.002 0.000 0.252 250 Q C 0.184 176.241 176.000 0.094 0.000 0.909 250 Q CA 0.372 56.215 55.803 0.066 0.000 0.922 250 Q CB 1.322 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 2.793 111.653 108.800 0.101 0.000 3.129 251 G HA2 -0.277 3.684 3.960 0.002 0.000 0.686 251 G HA3 -0.277 3.684 3.960 0.002 0.000 0.686 251 G C -0.958 174.067 174.900 0.208 0.000 0.989 251 G CA -0.310 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 4.525 124.487 119.950 0.021 0.000 2.798 252 F HA 0.575 5.102 4.527 0.001 0.000 0.333 252 F C 1.024 176.836 175.800 0.021 0.000 1.324 252 F CA -0.195 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 0.889 109.644 108.800 -0.076 0.000 3.075 253 G HA2 0.016 3.977 3.960 0.002 0.000 0.156 253 G HA3 0.016 3.977 3.960 0.002 0.000 0.156 253 G C 0.624 175.448 174.900 -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 -0.825 117.838 118.700 -0.062 0.000 2.022 254 N HA -0.168 4.573 4.740 0.002 0.000 0.195 254 N C 2.392 177.904 175.510 0.004 0.000 1.063 254 N CA 2.342 55.370 53.050 -0.037 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 -0.038 4.083 4.120 0.002 0.000 0.248 255 V C 1.953 178.073 176.094 0.044 0.000 1.055 255 V CA 2.508 64.819 62.300 0.018 0.000 1.049 255 V CB -1.256 30.571 31.823 0.006 0.000 0.662 255 V HN 0.410 nan 8.190 nan 0.000 0.455 256 G N 0.313 109.132 108.800 0.032 0.000 2.511 256 G HA2 -0.300 3.661 3.960 0.002 0.000 0.216 256 G HA3 -0.300 3.661 3.960 0.002 0.000 0.216 256 G C 1.461 176.392 174.900 0.052 0.000 1.218 256 G CA 1.391 46.532 45.100 0.069 0.000 0.788 256 G HN 0.594 nan 8.290 nan 0.000 0.560 257 L N 0.439 121.575 121.223 -0.144 0.000 1.941 257 L HA -0.198 4.143 4.340 0.002 0.000 0.224 257 L C 2.663 179.431 176.870 -0.169 0.000 1.081 257 L CA 2.839 57.482 54.840 -0.328 0.000 0.784 257 L CB -1.334 40.334 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 4.440 4.556 0.001 0.000 0.298 258 H C 2.363 177.638 175.328 -0.088 0.000 1.107 258 H CA 1.550 57.500 56.048 -0.163 0.000 1.298 258 H CB -0.403 29.313 29.762 -0.077 0.000 1.377 258 H HN 0.421 nan 8.280 nan 0.000 0.519 259 S N -0.081 115.678 115.700 0.099 0.000 2.356 259 S HA -0.199 4.272 4.470 0.002 0.000 0.223 259 S C 2.159 176.762 174.600 0.005 0.000 1.032 259 S CA 1.323 59.566 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 1.150 120.798 119.600 0.080 0.000 2.159 260 M HA -0.123 4.358 4.480 0.002 0.000 0.263 260 M C 2.193 178.551 176.300 0.097 0.000 1.063 260 M CA 1.372 56.813 55.300 0.235 0.000 1.110 260 M CB -0.141 32.667 32.600 0.347 0.000 1.374 260 M HN 0.172 nan 8.290 nan 0.000 0.411 261 R N -0.804 119.620 120.500 -0.128 0.000 2.080 261 R HA -0.193 4.148 4.340 0.002 0.000 0.236 261 R C 2.005 178.110 176.300 -0.325 0.000 1.137 261 R CA 2.400 58.306 56.100 -0.324 0.000 0.943 261 R CB -0.642 29.272 30.300 -0.643 0.000 0.846 261 R HN 0.492 nan 8.270 nan 0.000 0.431 262 Y N 0.601 120.809 120.300 -0.154 0.000 2.163 262 Y HA -0.186 4.366 4.550 0.002 0.000 0.288 262 Y C 2.389 178.070 175.900 -0.365 0.000 1.136 262 Y CA 0.891 58.748 58.100 -0.406 0.000 1.147 262 Y CB -0.219 37.839 38.460 -0.670 0.000 0.987 262 Y HN 0.018 nan 8.280 nan 0.000 0.509 263 L N -0.705 120.481 121.223 -0.062 0.000 2.012 263 L HA -0.323 4.018 4.340 0.002 0.000 0.210 263 L C 2.654 179.611 176.870 0.145 0.000 1.073 263 L CA 1.742 56.508 54.840 -0.123 0.000 0.748 263 L CB -0.798 40.864 42.059 -0.661 0.000 0.891 263 L HN 0.466 nan 8.230 nan 0.000 0.431 264 H N 0.814 119.983 119.070 0.166 0.000 2.289 264 H HA -0.258 4.300 4.556 0.002 0.000 0.296 264 H C 2.375 177.812 175.328 0.181 0.000 1.091 264 H CA 2.220 58.413 56.048 0.241 0.000 1.274 264 H CB -0.051 29.821 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 4.180 4.340 0.002 0.000 0.248 265 R C 0.679 177.116 176.300 0.228 0.000 1.155 265 R CA 1.482 57.735 56.100 0.255 0.000 0.979 265 R CB -0.232 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 0.158 120.117 119.950 0.015 0.000 2.974 266 F HA 0.321 4.849 4.527 0.001 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 3.685 3.960 0.002 0.000 0.269 267 G HA3 -0.277 3.685 3.960 0.002 0.000 0.269 267 G C 0.738 175.755 174.900 0.195 0.000 0.977 267 G CA 0.176 45.349 45.100 0.122 0.000 0.634 267 G HN 0.766 nan 8.290 nan 0.000 0.539 268 A N -0.194 122.824 122.820 0.330 0.000 2.425 268 A HA 0.590 4.911 4.320 0.002 0.000 0.242 268 A C 0.547 178.384 177.584 0.421 0.000 1.077 268 A CA 1.060 53.358 52.037 0.435 0.000 0.781 268 A CB 0.382 19.691 19.000 0.515 0.000 1.020 268 A HN 0.797 nan 8.150 nan 0.000 0.494 269 K N 1.235 121.846 120.400 0.352 0.000 2.293 269 K HA 0.386 4.707 4.320 0.002 0.000 0.267 269 K C -1.149 175.276 176.600 -0.293 0.000 1.010 269 K CA -0.434 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 6.239 125.200 119.300 -0.564 0.000 2.218 270 C HA 0.145 4.606 4.460 0.002 0.000 0.353 270 C C 1.672 176.369 174.990 -0.487 0.000 1.070 270 C CA -0.644 57.732 59.018 -1.069 0.000 1.497 270 C CB -1.005 26.183 27.740 -0.921 0.000 1.951 270 C HN 0.870 nan 8.230 nan 0.000 0.493 271 V N 5.765 125.442 119.914 -0.395 0.000 2.719 271 V HA 0.286 4.407 4.120 0.002 0.000 0.252 271 V C 1.007 176.986 176.094 -0.192 0.000 1.065 271 V CA 1.917 64.042 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 -1.035 121.720 122.820 -0.108 0.000 2.572 272 A HA 0.764 5.085 4.320 0.002 0.000 0.295 272 A C -1.416 176.126 177.584 -0.069 0.000 1.072 272 A CA -0.377 51.670 52.037 0.017 0.000 0.691 272 A CB 2.308 21.422 19.000 0.190 0.000 1.291 272 A HN 0.372 nan 8.150 nan 0.000 0.404 273 V N 0.875 120.742 119.914 -0.078 0.000 2.612 273 V HA 0.655 4.776 4.120 0.002 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 1.807 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 2.888 111.668 108.800 -0.034 0.000 2.367 274 G HA2 0.741 4.702 3.960 0.002 0.000 0.314 274 G HA3 0.741 4.702 3.960 0.002 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 0.087 120.306 120.200 0.031 0.000 2.367 275 E HA 0.243 4.595 4.350 0.002 0.000 0.273 275 E C 1.339 177.972 176.600 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 1.500 117.238 115.700 0.063 0.000 2.399 276 S HA -0.285 4.186 4.470 0.002 0.000 0.235 276 S C 1.053 175.680 174.600 0.044 0.000 1.063 276 S CA 2.414 60.644 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 0.877 121.308 120.400 0.052 0.000 2.355 277 D HA 0.328 4.969 4.640 0.002 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 -0.083 40.751 40.800 0.057 0.000 0.966 277 D HN 0.663 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 4.395 3.960 0.002 0.000 0.291 278 G HA3 0.434 4.395 3.960 0.002 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 5.312 4.470 0.002 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 -0.164 120.450 120.570 0.072 0.000 3.074 280 I HA 0.400 4.571 4.170 0.002 0.000 0.310 280 I C -1.140 175.166 176.117 0.315 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 3.615 124.977 121.300 0.103 0.000 1.262 281 W HA 0.227 4.888 4.660 0.001 0.000 0.190 281 W C 0.085 176.640 176.519 0.060 0.000 0.745 281 W CA -0.302 57.129 57.345 0.144 0.000 0.841 281 W CB 0.321 30.024 29.460 0.405 0.000 0.861 281 W HN 0.440 nan 8.180 nan 0.000 0.455 282 N N 3.250 121.829 118.700 -0.201 0.000 1.939 282 N HA -0.167 4.574 4.740 0.002 0.000 0.301 282 N C -1.556 173.568 175.510 -0.642 0.000 1.353 282 N CA 0.256 53.070 53.050 -0.394 0.000 0.851 282 N CB 0.914 39.303 38.487 -0.163 0.000 1.153 282 N HN -0.036 nan 8.380 nan 0.000 0.496 283 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 0.994 63.652 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 -0.815 119.413 120.400 -0.286 0.000 2.352 284 D HA 0.202 4.843 4.640 0.002 0.000 0.232 284 D C 1.076 177.300 176.300 -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 0.422 109.115 108.800 -0.178 0.000 2.722 285 G HA2 -0.184 3.777 3.960 0.002 0.000 0.686 285 G HA3 -0.184 3.777 3.960 0.002 0.000 0.686 285 G C -0.624 174.233 174.900 -0.073 0.000 1.282 285 G CA -0.863 44.158 45.100 -0.131 0.000 0.817 285 G HN 0.118 nan 8.290 nan 0.000 0.605 286 I N 0.831 121.348 120.570 -0.089 0.000 2.498 286 I HA 0.473 4.644 4.170 0.002 0.000 0.301 286 I C 0.269 176.351 176.117 -0.059 0.000 0.984 286 I CA -0.655 60.609 61.300 -0.061 0.000 1.204 286 I CB 1.938 39.829 38.000 -0.181 0.000 1.362 286 I HN 0.609 nan 8.210 nan 0.000 0.471 287 D N 5.842 126.206 120.400 -0.060 0.000 2.317 287 D HA 0.330 4.971 4.640 0.002 0.000 0.234 287 D C -1.898 174.253 176.300 -0.248 0.000 1.112 287 D CA -1.820 52.089 54.000 -0.153 0.000 0.840 287 D CB 1.548 42.333 40.800 -0.024 0.000 1.078 287 D HN 0.173 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 1.345 64.326 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 0.067 120.371 120.400 -0.159 0.000 1.973 289 K HA -0.179 4.142 4.320 0.002 0.000 0.210 289 K C 1.985 178.574 176.600 -0.018 0.000 1.045 289 K CA 1.573 57.812 56.287 -0.079 0.000 0.937 289 K CB -0.459 32.004 32.500 -0.062 0.000 0.721 289 K HN 0.034 nan 8.250 nan 0.000 0.438 290 E N 1.006 121.209 120.200 0.005 0.000 2.095 290 E HA -0.292 4.059 4.350 0.002 0.000 0.212 290 E C 2.117 178.732 176.600 0.024 0.000 1.044 290 E CA 1.814 58.283 56.400 0.115 0.000 0.857 290 E CB -0.324 29.532 29.700 0.259 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 4.087 4.340 0.002 0.000 0.210 291 L C 2.667 179.534 176.870 -0.004 0.000 1.073 291 L CA 1.837 56.316 54.840 -0.603 0.000 0.748 291 L CB -0.268 41.351 42.059 -0.732 0.000 0.891 291 L HN 0.147 nan 8.230 nan 0.000 0.431 292 E N 0.471 120.784 120.200 0.188 0.000 2.058 292 E HA -0.249 4.102 4.350 0.002 0.000 0.194 292 E C 1.752 178.451 176.600 0.165 0.000 0.997 292 E CA 1.941 58.494 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 -0.295 120.180 120.400 0.125 0.000 2.104 293 D HA -0.201 4.440 4.640 0.002 0.000 0.194 293 D C 1.887 178.282 176.300 0.158 0.000 0.994 293 D CA 1.321 55.388 54.000 0.112 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 2.154 122.178 119.950 0.123 0.000 2.095 294 F HA -0.245 4.284 4.527 0.004 0.000 0.298 294 F C 2.367 178.295 175.800 0.213 0.000 1.104 294 F CA 1.718 59.863 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 0.855 121.471 120.400 0.360 0.000 2.063 295 K HA -0.176 4.145 4.320 0.002 0.000 0.208 295 K C 1.937 178.583 176.600 0.077 0.000 1.048 295 K CA 2.021 58.465 56.287 0.262 0.000 0.928 295 K CB -0.811 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 0.164 121.412 121.223 0.043 0.000 2.046 296 L HA -0.152 4.189 4.340 0.002 0.000 0.208 296 L C 2.658 179.464 176.870 -0.106 0.000 1.077 296 L CA 1.632 56.457 54.840 -0.025 0.000 0.747 296 L CB -0.287 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 -1.483 118.179 119.800 -0.231 0.000 2.319 297 Q HA -0.021 4.320 4.340 0.002 0.000 0.202 297 Q C 0.564 176.198 176.000 -0.610 0.000 0.896 297 Q CA 0.192 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 -2.786 116.130 119.070 -0.258 0.000 3.398 298 H HA 0.212 4.769 4.556 0.002 0.000 0.260 298 H C 0.756 175.997 175.328 -0.145 0.000 1.189 298 H CA 0.199 56.062 56.048 -0.308 0.000 1.145 298 H CB 1.398 30.720 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 3.657 3.960 0.002 0.000 0.294 299 G HA3 -0.304 3.657 3.960 0.002 0.000 0.294 299 G C 0.221 175.173 174.900 0.087 0.000 1.004 299 G CA 1.432 46.559 45.100 0.045 0.000 0.870 299 G HN 0.568 nan 8.290 nan 0.000 0.510 300 T N -2.229 112.399 114.554 0.123 0.000 2.927 300 T HA 0.398 4.749 4.350 0.002 0.000 0.350 300 T C 1.050 175.954 174.700 0.339 0.000 1.746 300 T CA 0.088 62.300 62.100 0.185 0.000 1.081 300 T CB 0.467 69.424 68.868 0.149 0.000 1.551 300 T HN 1.006 nan 8.240 nan 0.000 0.489 301 I N 1.121 121.897 120.570 0.342 0.000 3.462 301 I HA 0.493 4.664 4.170 0.002 0.000 0.290 301 I C 0.571 176.907 176.117 0.364 0.000 1.236 301 I CA -0.137 61.381 61.300 0.364 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 4.242 125.640 121.223 0.292 0.000 2.660 302 L HA 0.124 4.465 4.340 0.002 0.000 0.272 302 L C 1.123 178.150 176.870 0.261 0.000 1.194 302 L CA 1.286 56.247 54.840 0.201 0.000 0.945 302 L CB -0.166 41.976 42.059 0.138 0.000 1.212 302 L HN 0.690 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 3.668 3.960 0.002 0.000 0.211 303 G HA3 -0.293 3.668 3.960 0.002 0.000 0.211 303 G C -0.084 174.705 174.900 -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 2.768 122.311 119.950 -0.678 0.000 2.590 304 F HA 0.369 4.897 4.527 0.001 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 -1.170 0.000 1.199 304 F CB 0.762 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 -0.150 176.709 177.300 -0.734 0.000 1.144 305 P CA 1.780 64.477 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 -0.781 118.868 120.400 -1.253 0.000 2.726 306 K HA 0.573 4.894 4.320 0.002 0.000 0.209 306 K C -0.023 176.444 176.600 -0.221 0.000 1.082 306 K CA -0.267 55.642 56.287 -0.631 0.000 1.081 306 K CB 1.133 33.308 32.500 -0.542 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 4.641 4.320 0.002 0.000 0.298 307 A C -1.479 176.134 177.584 0.048 0.000 1.062 307 A CA -1.055 50.999 52.037 0.028 0.000 0.723 307 A CB 0.813 19.895 19.000 0.138 0.000 1.282 307 A HN 0.203 nan 8.150 nan 0.000 0.400 308 K N 2.071 122.532 120.400 0.102 0.000 2.368 308 K HA 0.328 4.649 4.320 0.002 0.000 0.282 308 K C 0.035 176.726 176.600 0.152 0.000 1.035 308 K CA -0.343 56.011 56.287 0.111 0.000 0.973 308 K CB 0.464 33.046 32.500 0.137 0.000 0.957 308 K HN 0.488 nan 8.250 nan 0.000 0.474 309 I N 4.415 125.046 120.570 0.102 0.000 2.849 309 I HA -0.138 4.033 4.170 0.002 0.000 0.288 309 I C 0.216 176.429 176.117 0.160 0.000 1.156 309 I CA 0.168 61.539 61.300 0.118 0.000 1.394 309 I CB -1.714 36.332 38.000 0.077 0.000 1.462 309 I HN 0.481 nan 8.210 nan 0.000 0.587 310 Y N 6.676 127.008 120.300 0.054 0.000 2.397 310 Y HA 0.239 4.790 4.550 0.002 0.000 0.335 310 Y C 0.487 176.370 175.900 -0.028 0.000 1.213 310 Y CA -0.484 57.616 58.100 -0.001 0.000 1.391 310 Y CB 0.627 39.106 38.460 0.032 0.000 1.293 310 Y HN 0.583 nan 8.280 nan 0.000 0.557 311 E N 3.660 124.136 120.200 0.461 0.000 2.279 311 E HA 0.596 4.947 4.350 0.002 0.000 0.252 311 E C -0.626 176.152 176.600 0.298 0.000 0.894 311 E CA -0.040 56.514 56.400 0.257 0.000 0.785 311 E CB 0.680 30.433 29.700 0.089 0.000 1.237 311 E HN 0.867 nan 8.360 nan 0.000 0.418 312 G N 1.678 110.609 108.800 0.220 0.000 2.565 312 G HA2 0.289 4.251 3.960 0.002 0.000 0.142 312 G HA3 0.289 4.251 3.960 0.002 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 0.218 115.897 115.700 -0.035 0.000 2.530 313 S HA 0.448 4.919 4.470 0.002 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 0.890 64.084 63.200 -0.009 0.000 0.988 313 S HN 0.607 nan 8.310 nan 0.000 0.466 314 I N 5.242 125.693 120.570 -0.198 0.000 2.335 314 I HA -0.121 4.050 4.170 0.002 0.000 0.251 314 I C 1.619 177.675 176.117 -0.102 0.000 1.129 314 I CA 1.438 62.598 61.300 -0.233 0.000 1.402 314 I CB -0.450 37.456 38.000 -0.158 0.000 1.069 314 I HN 0.767 nan 8.210 nan 0.000 0.424 315 L N -0.261 120.936 121.223 -0.044 0.000 2.201 315 L HA -0.164 4.177 4.340 0.002 0.000 0.212 315 L C 1.882 178.767 176.870 0.025 0.000 1.105 315 L CA 1.019 55.863 54.840 0.007 0.000 0.775 315 L CB -0.593 41.486 42.059 0.034 0.000 0.913 315 L HN 0.154 nan 8.230 nan 0.000 0.440 316 E N -0.398 119.810 120.200 0.013 0.000 2.502 316 E HA 0.020 4.372 4.350 0.002 0.000 0.194 316 E C 0.340 176.973 176.600 0.056 0.000 1.062 316 E CA -0.248 56.177 56.400 0.043 0.000 0.867 316 E CB 0.365 30.090 29.700 0.042 0.000 0.888 316 E HN 0.108 nan 8.360 nan 0.000 0.510 317 V N 1.844 121.779 119.914 0.035 0.000 2.788 317 V HA -0.119 4.002 4.120 0.002 0.000 0.307 317 V C 0.296 176.470 176.094 0.134 0.000 1.069 317 V CA 0.286 62.645 62.300 0.098 0.000 1.173 317 V CB 0.781 32.654 31.823 0.082 0.000 0.925 317 V HN 0.170 nan 8.190 nan 0.000 0.492 318 D N 4.124 124.634 120.400 0.183 0.000 2.344 318 D HA 0.450 5.091 4.640 0.002 0.000 0.253 318 D C -0.407 175.999 176.300 0.178 0.000 1.255 318 D CA 0.004 54.103 54.000 0.165 0.000 0.894 318 D CB 0.060 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 2.263 121.644 119.300 0.136 0.000 3.283 319 C HA 0.315 4.776 4.460 0.002 0.000 0.359 319 C C 1.006 176.069 174.990 0.122 0.000 1.160 319 C CA -0.978 58.120 59.018 0.133 0.000 1.232 319 C CB 1.231 29.053 27.740 0.137 0.000 1.571 319 C HN 0.519 nan 8.230 nan 0.000 0.522 320 D N 1.154 121.632 120.400 0.131 0.000 2.123 320 D HA -0.083 4.558 4.640 0.002 0.000 0.196 320 D C 0.478 176.844 176.300 0.110 0.000 0.992 320 D CA 1.902 55.971 54.000 0.114 0.000 0.833 320 D CB 0.169 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 0.369 121.039 120.570 0.167 0.000 2.545 321 I HA 0.265 4.436 4.170 0.002 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 0.163 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 4.969 4.340 0.002 0.000 0.281 322 L C -0.940 175.962 176.870 0.055 0.000 1.014 322 L CA -0.151 54.736 54.840 0.077 0.000 0.815 322 L CB 1.309 43.379 42.059 0.018 0.000 1.247 322 L HN 0.474 nan 8.230 nan 0.000 0.421 323 I N 6.921 127.548 120.570 0.094 0.000 2.464 323 I HA 0.325 4.496 4.170 0.002 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 1.418 39.470 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 -0.177 177.150 177.300 0.045 0.000 1.233 324 P CA 0.052 63.176 63.100 0.040 0.000 0.764 324 P CB 0.971 32.689 31.700 0.031 0.000 0.825 325 A N 2.759 125.612 122.820 0.055 0.000 2.795 325 A HA 0.694 5.015 4.320 0.002 0.000 0.282 325 A C 0.134 177.748 177.584 0.050 0.000 0.964 325 A CA 0.071 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 -0.348 122.498 122.820 0.043 0.000 3.742 326 A HA 0.820 5.141 4.320 0.002 0.000 0.282 326 A C 0.373 177.971 177.584 0.023 0.000 1.117 326 A CA 0.218 52.276 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 0.584 116.290 115.700 0.009 0.000 2.537 327 S HA 0.236 4.707 4.470 0.002 0.000 0.280 327 S C 0.071 174.640 174.600 -0.051 0.000 1.335 327 S CA 0.640 58.826 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 0.584 120.698 120.200 -0.142 0.000 2.405 328 E HA 0.367 4.718 4.350 0.002 0.000 0.253 328 E C -0.326 176.182 176.600 -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 -0.566 0.000 1.077 328 E HN 0.568 nan 8.360 nan 0.000 0.512 329 K N 0.086 120.437 120.400 -0.082 0.000 3.490 329 K HA -0.295 4.026 4.320 0.002 0.000 0.273 329 K C 0.293 176.901 176.600 0.014 0.000 0.916 329 K CA 0.284 56.569 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 0.076 119.900 119.800 0.041 0.000 2.226 330 Q HA 0.198 4.539 4.340 0.002 0.000 0.199 330 Q C 0.414 176.463 176.000 0.083 0.000 0.945 330 Q CA 0.836 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 4.582 4.340 0.002 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 -0.128 42.173 42.059 0.403 0.000 1.315 331 L HN 0.186 nan 8.230 nan 0.000 0.431 332 T N -2.195 112.408 114.554 0.082 0.000 2.884 332 T HA 0.171 4.522 4.350 0.002 0.000 0.277 332 T C 1.113 175.791 174.700 -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 4.226 4.320 0.002 0.000 0.204 333 K C 1.647 178.209 176.600 -0.064 0.000 1.047 333 K CA 1.443 57.675 56.287 -0.091 0.000 0.935 333 K CB -0.504 31.956 32.500 -0.066 0.000 0.728 333 K HN 0.546 nan 8.250 nan 0.000 0.452 334 S N 1.230 116.911 115.700 -0.031 0.000 2.650 334 S HA 0.004 4.475 4.470 0.002 0.000 0.219 334 S C 0.592 175.192 174.600 -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 -0.117 118.587 118.700 0.006 0.000 1.941 335 N HA 0.202 4.943 4.740 0.002 0.000 0.229 335 N C 1.225 176.779 175.510 0.075 0.000 1.397 335 N CA 0.552 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 2.202 125.033 122.820 0.017 0.000 1.873 336 A HA 0.001 4.322 4.320 0.002 0.000 0.218 336 A C -0.472 177.150 177.584 0.064 0.000 1.193 336 A CA 1.805 53.822 52.037 -0.033 0.000 0.629 336 A CB -1.725 16.882 19.000 -0.654 0.000 0.826 336 A HN 0.272 nan 8.150 nan 0.000 0.447 337 P HA -0.127 nan 4.420 nan 0.000 0.234 337 P C 0.486 177.824 177.300 0.064 0.000 1.162 337 P CA 1.375 64.487 63.100 0.019 0.000 0.759 337 P CB -0.125 31.568 31.700 -0.011 0.000 0.813 338 R N -2.580 117.976 120.500 0.093 0.000 2.534 338 R HA 0.161 4.502 4.340 0.002 0.000 0.438 338 R C 0.944 177.308 176.300 0.108 0.000 0.913 338 R CA -0.023 56.129 56.100 0.087 0.000 1.130 338 R CB -0.804 29.530 30.300 0.058 0.000 1.611 338 R HN 0.009 nan 8.270 nan 0.000 0.571 339 V N 0.474 120.484 119.914 0.161 0.000 2.913 339 V HA -0.131 3.990 4.120 0.002 0.000 0.260 339 V C 1.088 177.239 176.094 0.094 0.000 1.098 339 V CA 1.365 63.747 62.300 0.137 0.000 1.121 339 V CB -0.837 31.093 31.823 0.177 0.000 0.714 339 V HN 0.682 nan 8.190 nan 0.000 0.487 340 K N -0.156 120.303 120.400 0.098 0.000 3.003 340 K HA -0.210 4.111 4.320 0.002 0.000 0.257 340 K C -0.069 176.573 176.600 0.069 0.000 0.958 340 K CA 0.971 57.306 56.287 0.081 0.000 0.707 340 K CB -2.538 30.010 32.500 0.080 0.000 1.279 340 K HN 1.281 nan 8.250 nan 0.000 0.479 341 A N 0.517 123.365 122.820 0.046 0.000 2.371 341 A HA 0.468 4.789 4.320 0.002 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 1.480 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 0.832 121.246 120.400 0.022 0.000 2.155 342 K HA 0.116 4.437 4.320 0.002 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 0.013 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 1.213 121.766 120.570 -0.028 0.000 2.465 343 I HA 0.278 4.449 4.170 0.002 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 1.981 39.967 38.000 -0.023 0.000 1.267 343 I HN -0.182 nan 8.210 nan 0.000 0.431 344 I N 5.707 126.177 120.570 -0.167 0.000 2.354 344 I HA 0.387 4.558 4.170 0.002 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 6.173 128.946 122.820 -0.079 0.000 2.506 345 A HA 0.288 4.609 4.320 0.002 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 2.416 122.579 120.200 -0.061 0.000 1.774 346 E HA 0.122 4.473 4.350 0.002 0.000 0.265 346 E C 1.366 177.953 176.600 -0.022 0.000 1.207 346 E CA 0.124 56.505 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 -0.011 0.000 2.430 347 G HA2 -0.022 3.939 3.960 0.002 0.000 0.216 347 G HA3 -0.022 3.939 3.960 0.002 0.000 0.216 347 G C 0.716 175.623 174.900 0.011 0.000 1.146 347 G CA 0.371 45.466 45.100 -0.009 0.000 0.793 347 G HN 0.493 nan 8.290 nan 0.000 0.537 348 A N 0.028 122.865 122.820 0.029 0.000 2.271 348 A HA 0.536 4.857 4.320 0.002 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 0.179 118.947 118.700 0.114 0.000 2.488 349 N HA 0.313 5.054 4.740 0.002 0.000 0.274 349 N C 0.851 176.528 175.510 0.278 0.000 1.111 349 N CA 1.237 54.404 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 3.393 112.395 108.800 0.337 0.000 2.412 350 G HA2 -0.193 3.768 3.960 0.002 0.000 0.297 350 G HA3 -0.193 3.768 3.960 0.002 0.000 0.297 350 G C -1.750 173.314 174.900 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 1.347 178.739 177.300 0.154 0.000 1.155 351 P CA 1.757 64.925 63.100 0.113 0.000 0.812 351 P CB 0.355 32.101 31.700 0.077 0.000 0.801 352 T N -2.635 112.035 114.554 0.194 0.000 2.795 352 T HA 0.407 4.758 4.350 0.002 0.000 0.282 352 T C 0.111 175.003 174.700 0.319 0.000 0.980 352 T CA -0.504 61.754 62.100 0.263 0.000 1.012 352 T CB 0.419 69.495 68.868 0.346 0.000 0.936 352 T HN -0.259 nan 8.240 nan 0.000 0.457 353 T N 6.164 120.875 114.554 0.262 0.000 2.898 353 T HA 0.238 4.589 4.350 0.002 0.000 0.301 353 T C -1.384 173.465 174.700 0.248 0.000 1.049 353 T CA -1.010 61.234 62.100 0.239 0.000 1.095 353 T CB 0.918 69.849 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 1.050 64.277 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 -0.742 119.063 119.800 0.008 0.000 2.045 355 Q HA -0.179 4.162 4.340 0.002 0.000 0.206 355 Q C 2.281 178.200 176.000 -0.135 0.000 0.991 355 Q CA 2.195 57.967 55.803 -0.052 0.000 0.851 355 Q CB -1.528 27.178 28.738 -0.054 0.000 0.911 355 Q HN 0.184 nan 8.270 nan 0.000 0.418 356 A N 1.462 124.180 122.820 -0.168 0.000 1.940 356 A HA -0.220 4.101 4.320 0.002 0.000 0.219 356 A C 1.873 179.071 177.584 -0.644 0.000 1.176 356 A CA 1.792 53.542 52.037 -0.478 0.000 0.631 356 A CB -0.509 18.322 19.000 -0.282 0.000 0.814 356 A HN 0.314 nan 8.150 nan 0.000 0.446 357 D N -0.491 119.845 120.400 -0.107 0.000 2.092 357 D HA -0.181 4.460 4.640 0.002 0.000 0.193 357 D C 1.947 178.245 176.300 -0.003 0.000 0.994 357 D CA 1.620 55.677 54.000 0.094 0.000 0.828 357 D CB -0.213 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 0.830 121.202 120.400 -0.048 0.000 2.020 358 K HA -0.192 4.129 4.320 0.002 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 0.398 120.855 120.570 -0.188 0.000 2.099 359 I HA -0.313 3.858 4.170 0.002 0.000 0.239 359 I C 2.201 178.261 176.117 -0.094 0.000 1.066 359 I CA 1.707 62.887 61.300 -0.200 0.000 1.324 359 I CB -0.418 37.366 38.000 -0.360 0.000 1.037 359 I HN 0.170 nan 8.210 nan 0.000 0.401 360 F N 0.454 120.413 119.950 0.016 0.000 2.115 360 F HA -0.306 4.222 4.527 0.002 0.000 0.300 360 F C 2.439 178.246 175.800 0.012 0.000 1.092 360 F CA 0.983 58.991 58.000 0.013 0.000 1.245 360 F CB -0.516 38.488 39.000 0.007 0.000 0.995 360 F HN 0.045 nan 8.300 nan 0.000 0.481 361 L N -0.043 121.283 121.223 0.171 0.000 1.994 361 L HA -0.232 4.109 4.340 0.002 0.000 0.208 361 L C 2.428 179.345 176.870 0.078 0.000 1.071 361 L CA 1.583 56.485 54.840 0.104 0.000 0.745 361 L CB -0.679 41.419 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 4.129 4.350 0.002 0.000 0.196 362 E C 2.185 178.817 176.600 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 0.073 0.000 2.355 363 R HA -0.090 4.251 4.340 0.002 0.000 0.219 363 R C 0.372 176.728 176.300 0.094 0.000 1.107 363 R CA 0.443 56.598 56.100 0.091 0.000 1.021 363 R CB -0.685 29.697 30.300 0.137 0.000 0.852 363 R HN 0.349 nan 8.270 nan 0.000 0.475 364 N N 0.460 119.217 118.700 0.096 0.000 2.725 364 N HA -0.170 4.571 4.740 0.002 0.000 0.256 364 N C -1.181 174.382 175.510 0.089 0.000 1.087 364 N CA 0.272 53.372 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 1.358 121.995 120.570 0.112 0.000 2.530 365 I HA 0.362 4.533 4.170 0.002 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 0.139 nan 8.210 nan 0.000 0.436 366 M N 6.174 125.753 119.600 -0.036 0.000 2.088 366 M HA 0.417 4.898 4.480 0.002 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 0.950 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 7.280 127.089 119.914 -0.174 0.000 2.328 367 V HA 0.344 4.465 4.120 0.002 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 0.981 32.708 31.823 -0.160 0.000 0.999 367 V HN 0.764 nan 8.190 nan 0.000 0.447 368 I N 7.707 128.126 120.570 -0.251 0.000 2.436 368 I HA 0.202 4.373 4.170 0.002 0.000 0.289 368 I C -2.073 173.961 176.117 -0.138 0.000 1.083 368 I CA -1.624 59.502 61.300 -0.290 0.000 1.372 368 I CB 1.004 38.822 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 0.316 177.621 177.300 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 4.043 124.443 120.400 0.001 0.000 2.218 370 D HA -0.156 4.485 4.640 0.002 0.000 0.204 370 D C 1.539 177.850 176.300 0.018 0.000 0.976 370 D CA 0.813 54.819 54.000 0.009 0.000 0.853 370 D CB -0.560 40.270 40.800 0.049 0.000 0.939 370 D HN 0.259 nan 8.370 nan 0.000 0.481 371 L N -0.583 120.669 121.223 0.049 0.000 2.551 371 L HA -0.167 4.174 4.340 0.002 0.000 0.230 371 L C 1.247 178.161 176.870 0.074 0.000 1.163 371 L CA 1.408 56.273 54.840 0.042 0.000 0.826 371 L CB -0.326 41.746 42.059 0.022 0.000 0.943 371 L HN 0.177 nan 8.230 nan 0.000 0.452 372 Y N -2.381 117.895 120.300 -0.041 0.000 2.728 372 Y HA 0.076 4.627 4.550 0.002 0.000 0.267 372 Y C 1.890 177.778 175.900 -0.020 0.000 1.169 372 Y CA -0.086 57.995 58.100 -0.032 0.000 1.168 372 Y CB -0.237 38.209 38.460 -0.023 0.000 1.370 372 Y HN -0.166 nan 8.280 nan 0.000 0.482 373 L N 1.989 122.972 121.223 -0.401 0.000 2.046 373 L HA -0.191 4.150 4.340 0.002 0.000 0.208 373 L C 0.438 177.132 176.870 -0.294 0.000 1.077 373 L CA 2.777 57.356 54.840 -0.435 0.000 0.747 373 L CB -0.769 41.183 42.059 -0.179 0.000 0.896 373 L HN 0.659 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 4.833 4.740 0.002 0.000 0.212 374 N C 1.049 176.492 175.510 -0.112 0.000 1.127 374 N CA 0.592 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 0.061 122.785 122.820 -0.161 0.000 2.209 375 A HA 0.187 4.508 4.320 0.002 0.000 0.212 375 A C 2.122 179.629 177.584 -0.129 0.000 1.158 375 A CA 0.750 52.711 52.037 -0.127 0.000 0.742 375 A CB -0.895 18.028 19.000 -0.128 0.000 0.790 375 A HN 0.444 nan 8.150 nan 0.000 0.472 376 G N -0.457 108.261 108.800 -0.137 0.000 2.471 376 G HA2 0.086 4.047 3.960 0.002 0.000 0.219 376 G HA3 0.086 4.047 3.960 0.002 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 0.812 109.556 108.800 -0.094 0.000 2.395 377 G HA2 -0.076 3.885 3.960 0.002 0.000 0.214 377 G HA3 -0.076 3.885 3.960 0.002 0.000 0.214 377 G C 1.874 176.730 174.900 -0.074 0.000 1.177 377 G CA 1.549 46.602 45.100 -0.078 0.000 0.794 377 G HN 0.549 nan 8.290 nan 0.000 0.532 378 V N -0.688 119.191 119.914 -0.058 0.000 2.626 378 V HA -0.086 4.035 4.120 0.002 0.000 0.252 378 V C 2.667 178.715 176.094 -0.077 0.000 1.067 378 V CA 2.278 64.568 62.300 -0.016 0.000 1.081 378 V CB -1.329 30.500 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 4.232 4.350 0.002 0.000 0.262 379 T C 2.019 176.231 174.700 -0.813 0.000 1.045 379 T CA 1.984 63.830 62.100 -0.424 0.000 1.152 379 T CB -0.433 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 1.385 120.953 119.914 -0.577 0.000 2.490 380 V HA -0.141 3.980 4.120 0.002 0.000 0.250 380 V C 2.688 178.669 176.094 -0.189 0.000 1.061 380 V CA 1.580 63.614 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 -1.420 114.221 115.700 -0.098 0.000 2.423 381 S HA -0.165 4.306 4.470 0.002 0.000 0.231 381 S C 1.856 176.554 174.600 0.163 0.000 1.014 381 S CA 1.196 59.414 58.200 0.030 0.000 0.965 381 S CB -0.316 62.914 63.200 0.050 0.000 0.785 381 S HN 0.738 nan 8.310 nan 0.000 0.495 382 Y N 1.147 121.449 120.300 0.003 0.000 2.263 382 Y HA 0.003 4.554 4.550 0.002 0.000 0.292 382 Y C 1.395 177.452 175.900 0.262 0.000 1.130 382 Y CA 1.079 59.270 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 0.566 120.497 119.950 -0.031 0.000 2.604 383 F HA -0.060 4.468 4.527 0.002 0.000 0.298 383 F C 2.469 178.223 175.800 -0.076 0.000 1.131 383 F CA 0.939 58.864 58.000 -0.126 0.000 1.457 383 F CB -1.125 37.853 39.000 -0.036 0.000 1.095 383 F HN 0.269 nan 8.300 nan 0.000 0.574 384 Q N 0.177 120.057 119.800 0.134 0.000 2.165 384 Q HA -0.047 4.294 4.340 0.002 0.000 0.197 384 Q C 2.417 178.439 176.000 0.038 0.000 0.952 384 Q CA 0.583 56.427 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 3.905 4.170 0.002 0.000 0.242 385 I C 1.790 177.909 176.117 0.004 0.000 1.088 385 I CA 0.817 62.151 61.300 0.056 0.000 1.357 385 I CB -0.023 38.074 38.000 0.162 0.000 1.051 385 I HN 0.316 nan 8.210 nan 0.000 0.409 386 L N 1.354 122.548 121.223 -0.048 0.000 2.013 386 L HA -0.297 4.044 4.340 0.002 0.000 0.212 386 L C 2.522 179.345 176.870 -0.079 0.000 1.073 386 L CA 1.986 56.756 54.840 -0.115 0.000 0.753 386 L CB -1.183 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 -0.812 119.561 120.400 -0.045 0.000 2.032 387 K HA -0.209 4.112 4.320 0.002 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 1.049 119.678 118.700 -0.118 0.000 2.104 388 N HA -0.158 4.583 4.740 0.002 0.000 0.190 388 N C 1.813 177.063 175.510 -0.434 0.000 1.024 388 N CA 1.191 54.116 53.050 -0.208 0.000 0.853 388 N CB -0.265 38.163 38.487 -0.099 0.000 1.008 388 N HN 0.232 nan 8.380 nan 0.000 0.424 389 L N 0.775 121.841 121.223 -0.261 0.000 2.017 389 L HA -0.116 4.225 4.340 0.002 0.000 0.208 389 L C 1.600 178.314 176.870 -0.259 0.000 1.073 389 L CA 1.066 55.765 54.840 -0.236 0.000 0.745 389 L CB -0.633 41.385 42.059 -0.069 0.000 0.894 389 L HN 0.178 nan 8.230 nan 0.000 0.432 390 N N -0.305 118.296 118.700 -0.165 0.000 2.364 390 N HA -0.193 4.548 4.740 0.002 0.000 0.183 390 N C 0.413 175.920 175.510 -0.004 0.000 1.022 390 N CA 0.883 53.888 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 -2.611 116.440 119.070 -0.031 0.000 3.047 391 H HA -0.127 4.430 4.556 0.001 0.000 0.263 391 H C -0.802 174.500 175.328 -0.044 0.000 1.168 391 H CA 0.754 56.782 56.048 -0.034 0.000 1.152 391 H CB -1.612 28.132 29.762 -0.030 0.000 1.278 391 H HN 0.020 nan 8.280 nan 0.000 0.339 392 V N -1.296 118.622 119.914 0.007 0.000 2.808 392 V HA 0.502 4.623 4.120 0.002 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 34.118 31.823 -0.078 0.000 1.014 392 V HN 0.259 nan 8.190 nan 0.000 0.425 393 S N 2.333 118.033 115.700 -0.001 0.000 2.549 393 S HA 0.460 4.931 4.470 0.002 0.000 0.279 393 S C -0.426 174.190 174.600 0.026 0.000 1.321 393 S CA -0.390 57.839 58.200 0.047 0.000 1.054 393 S CB 0.116 63.366 63.200 0.084 0.000 0.899 393 S HN 0.688 nan 8.310 nan 0.000 0.497 394 Y N 2.356 122.629 120.300 -0.045 0.000 2.810 394 Y HA 0.268 4.819 4.550 0.001 0.000 0.332 394 Y C 1.667 177.442 175.900 -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 3.505 3.960 0.002 0.000 0.218 395 G HA3 -0.456 3.505 3.960 0.002 0.000 0.218 395 G C 1.243 175.398 174.900 -1.242 0.000 1.177 395 G CA 0.617 44.948 45.100 -1.281 0.000 0.695 395 G HN 0.750 nan 8.290 nan 0.000 0.517 396 R N 1.417 121.666 120.500 -0.418 0.000 2.234 396 R HA -0.118 4.223 4.340 0.002 0.000 0.262 396 R C 2.363 178.608 176.300 -0.091 0.000 1.150 396 R CA 2.885 58.969 56.100 -0.026 0.000 0.981 396 R CB -1.028 29.295 30.300 0.038 0.000 0.899 396 R HN 0.634 nan 8.270 nan 0.000 0.458 397 L N -0.685 120.416 121.223 -0.204 0.000 2.270 397 L HA 0.023 4.364 4.340 0.002 0.000 0.210 397 L C 2.190 178.977 176.870 -0.137 0.000 1.104 397 L CA 1.521 56.273 54.840 -0.146 0.000 0.804 397 L CB -0.287 41.675 42.059 -0.162 0.000 0.937 397 L HN 0.604 nan 8.230 nan 0.000 0.450 398 T N -4.705 109.707 114.554 -0.237 0.000 3.018 398 T HA 0.042 4.393 4.350 0.002 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 -0.496 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 4.209 4.527 0.002 0.000 0.289 399 F C 2.685 178.476 175.800 -0.016 0.000 1.089 399 F CA 2.165 60.162 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 -0.624 119.906 120.400 0.216 0.000 1.985 400 K HA -0.255 4.066 4.320 0.002 0.000 0.210 400 K C 2.112 178.763 176.600 0.084 0.000 1.047 400 K CA 1.710 58.067 56.287 0.117 0.000 0.932 400 K CB -0.672 31.895 32.500 0.113 0.000 0.716 400 K HN 0.263 nan 8.250 nan 0.000 0.439 401 Y N 2.179 122.493 120.300 0.023 0.000 2.081 401 Y HA -0.281 4.270 4.550 0.002 0.000 0.280 401 Y C 2.261 178.165 175.900 0.007 0.000 1.163 401 Y CA 1.995 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 0.249 120.500 120.200 0.085 0.000 2.065 402 E HA -0.311 4.040 4.350 0.002 0.000 0.201 402 E C 2.405 178.930 176.600 -0.126 0.000 1.016 402 E CA 1.730 58.134 56.400 0.007 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 0.564 120.975 120.500 -0.148 0.000 2.075 403 R HA -0.153 4.188 4.340 0.002 0.000 0.230 403 R C 1.869 177.929 176.300 -0.400 0.000 1.140 403 R CA 1.912 57.811 56.100 -0.336 0.000 0.928 403 R CB -0.200 29.930 30.300 -0.284 0.000 0.834 403 R HN 0.045 nan 8.270 nan 0.000 0.429 404 D N 0.199 120.463 120.400 -0.226 0.000 2.177 404 D HA -0.197 4.444 4.640 0.002 0.000 0.189 404 D C 1.948 178.217 176.300 -0.051 0.000 1.002 404 D CA 1.722 55.648 54.000 -0.123 0.000 0.845 404 D CB -0.722 40.050 40.800 -0.047 0.000 0.960 404 D HN 0.141 nan 8.370 nan 0.000 0.447 405 S N -0.087 115.510 115.700 -0.171 0.000 2.372 405 S HA -0.226 4.245 4.470 0.002 0.000 0.227 405 S C 1.760 176.362 174.600 0.003 0.000 1.044 405 S CA 1.403 59.533 58.200 -0.116 0.000 1.050 405 S CB -0.441 62.522 63.200 -0.394 0.000 0.901 405 S HN 0.289 nan 8.310 nan 0.000 0.447 406 N N -0.944 117.711 118.700 -0.076 0.000 2.061 406 N HA -0.157 4.584 4.740 0.002 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 -0.034 120.264 120.300 -0.004 0.000 2.128 407 Y HA -0.261 4.289 4.550 0.002 0.000 0.284 407 Y C 2.416 178.277 175.900 -0.065 0.000 1.154 407 Y CA 1.050 59.116 58.100 -0.056 0.000 1.149 407 Y CB -0.294 38.075 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 -0.238 4.319 4.556 0.002 0.000 0.299 408 H C 2.216 177.572 175.328 0.046 0.000 1.092 408 H CA 1.810 57.892 56.048 0.057 0.000 1.302 408 H CB -0.368 29.397 29.762 0.005 0.000 1.373 408 H HN 0.262 nan 8.280 nan 0.000 0.497 409 L N 0.290 121.617 121.223 0.174 0.000 1.990 409 L HA -0.232 4.109 4.340 0.002 0.000 0.213 409 L C 1.950 178.867 176.870 0.078 0.000 1.072 409 L CA 1.414 56.315 54.840 0.102 0.000 0.755 409 L CB -0.323 41.787 42.059 0.085 0.000 0.889 409 L HN 0.265 nan 8.230 nan 0.000 0.432 410 L N -1.241 120.043 121.223 0.102 0.000 1.976 410 L HA -0.276 4.065 4.340 0.002 0.000 0.209 410 L C 2.656 179.550 176.870 0.039 0.000 1.071 410 L CA 1.696 56.576 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 4.286 4.480 0.002 0.000 0.261 411 M C 2.132 178.447 176.300 0.025 0.000 1.067 411 M CA 1.540 56.855 55.300 0.024 0.000 1.074 411 M CB -0.335 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 -0.595 115.128 115.700 0.038 0.000 2.325 412 S HA -0.130 4.341 4.470 0.002 0.000 0.213 412 S C 1.903 176.498 174.600 -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 62.095 63.200 0.025 0.000 0.939 412 S HN 0.593 nan 8.310 nan 0.000 0.438 413 V N 1.930 121.833 119.914 -0.018 0.000 2.317 413 V HA -0.343 3.778 4.120 0.002 0.000 0.251 413 V C 2.161 178.216 176.094 -0.066 0.000 1.065 413 V CA 2.677 64.948 62.300 -0.047 0.000 1.049 413 V CB -1.029 30.762 31.823 -0.052 0.000 0.651 413 V HN 0.572 nan 8.190 nan 0.000 0.450 414 Q N 0.211 119.981 119.800 -0.050 0.000 1.895 414 Q HA -0.306 4.035 4.340 0.002 0.000 0.217 414 Q C 2.333 178.292 176.000 -0.068 0.000 1.003 414 Q CA 2.848 58.615 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 0.816 nan 8.270 nan 0.000 0.421 415 E N -0.218 119.957 120.200 -0.043 0.000 2.147 415 E HA -0.236 4.115 4.350 0.002 0.000 0.199 415 E C 2.183 178.752 176.600 -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 4.291 4.470 0.002 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 0.216 nan 8.310 nan 0.000 0.447 417 L N 1.312 122.422 121.223 -0.188 0.000 2.027 417 L HA -0.116 4.225 4.340 0.002 0.000 0.206 417 L C 2.642 179.335 176.870 -0.295 0.000 1.074 417 L CA 1.285 55.909 54.840 -0.360 0.000 0.745 417 L CB -0.819 41.017 42.059 -0.372 0.000 0.898 417 L HN 0.363 nan 8.230 nan 0.000 0.433 418 E N 0.283 120.396 120.200 -0.146 0.000 2.038 418 E HA -0.286 4.065 4.350 0.002 0.000 0.195 418 E C 2.234 178.832 176.600 -0.004 0.000 1.000 418 E CA 1.146 57.512 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 0.363 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 4.102 4.340 0.002 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 -0.005 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 0.145 120.589 120.400 0.073 0.000 1.991 420 K HA -0.026 4.295 4.320 0.002 0.000 0.208 420 K C 1.117 177.959 176.600 0.402 0.000 1.038 420 K CA 1.411 57.829 56.287 0.218 0.000 0.943 420 K CB -0.235 32.426 32.500 0.268 0.000 0.736 420 K HN 0.174 nan 8.250 nan 0.000 0.440 421 F N 1.819 121.785 119.950 0.026 0.000 2.743 421 F HA 0.106 4.634 4.527 0.002 0.000 0.298 421 F C 1.574 177.397 175.800 0.038 0.000 1.287 421 F CA -0.637 57.392 58.000 0.048 0.000 1.436 421 F CB -0.942 38.089 39.000 0.050 0.000 1.099 421 F HN 0.318 nan 8.300 nan 0.000 0.516 422 G N 1.871 110.793 108.800 0.204 0.000 3.475 422 G HA2 -0.431 3.530 3.960 0.002 0.000 0.670 422 G HA3 -0.431 3.530 3.960 0.002 0.000 0.670 422 G C 1.328 176.280 174.900 0.087 0.000 0.911 422 G CA 1.021 46.191 45.100 0.115 0.000 0.746 422 G HN 0.286 nan 8.290 nan 0.000 1.236 423 K N -0.296 120.151 120.400 0.079 0.000 2.288 423 K HA 0.045 4.366 4.320 0.002 0.000 0.201 423 K C 2.148 178.790 176.600 0.069 0.000 1.048 423 K CA 1.486 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 -0.879 118.220 119.070 0.047 0.000 2.299 424 H HA -0.061 4.496 4.556 0.002 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 -0.310 108.391 108.800 -0.165 0.000 2.440 425 G HA2 -0.191 3.770 3.960 0.002 0.000 0.218 425 G HA3 -0.191 3.770 3.960 0.002 0.000 0.218 425 G C 1.523 176.347 174.900 -0.127 0.000 1.154 425 G CA 1.309 46.324 45.100 -0.142 0.000 0.767 425 G HN 0.803 nan 8.290 nan 0.000 0.552 426 G N -0.788 107.980 108.800 -0.054 0.000 4.297 426 G HA2 -0.354 3.607 3.960 0.002 0.000 0.359 426 G HA3 -0.354 3.607 3.960 0.002 0.000 0.359 426 G C 0.571 175.448 174.900 -0.038 0.000 1.454 426 G CA 1.347 46.426 45.100 -0.036 0.000 1.272 426 G HN 1.054 nan 8.290 nan 0.000 0.797 427 T N 2.201 116.722 114.554 -0.054 0.000 2.892 427 T HA 0.541 4.892 4.350 0.002 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 0.910 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 4.600 4.170 0.002 0.000 0.282 428 I C -2.951 173.134 176.117 -0.054 0.000 1.075 428 I CA -3.591 57.675 61.300 -0.058 0.000 1.205 428 I CB 0.020 37.975 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 -0.157 62.916 63.100 -0.045 0.000 0.776 429 P CB 1.024 32.699 31.700 -0.042 0.000 0.888 430 I N 4.219 124.765 120.570 -0.039 0.000 2.330 430 I HA 0.306 4.477 4.170 0.002 0.000 0.289 430 I C -0.170 175.940 176.117 -0.012 0.000 1.001 430 I CA -0.649 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 7.841 127.757 119.914 0.004 0.000 2.588 431 V HA 0.454 4.575 4.120 0.002 0.000 0.304 431 V C -2.046 174.102 176.094 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 0.129 nan 4.420 nan 0.000 0.268 432 P C 0.291 177.712 177.300 0.202 0.000 1.205 432 P CA 0.161 63.457 63.100 0.326 0.000 0.771 432 P CB 0.620 32.665 31.700 0.575 0.000 0.858 433 T N -0.416 114.248 114.554 0.184 0.000 2.619 433 T HA 0.177 4.528 4.350 0.002 0.000 0.330 433 T C 1.513 176.289 174.700 0.126 0.000 1.037 433 T CA 0.254 62.426 62.100 0.120 0.000 1.005 433 T CB -0.049 68.881 68.868 0.102 0.000 1.084 433 T HN 0.421 nan 8.240 nan 0.000 0.521 434 A N 0.651 123.521 122.820 0.084 0.000 1.858 434 A HA -0.029 4.292 4.320 0.002 0.000 0.216 434 A C 2.273 179.902 177.584 0.074 0.000 1.190 434 A CA 1.888 53.963 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 -0.716 119.538 120.200 0.090 0.000 2.033 435 E HA -0.198 4.153 4.350 0.002 0.000 0.199 435 E C 1.665 178.346 176.600 0.136 0.000 1.011 435 E CA 1.524 57.983 56.400 0.099 0.000 0.815 435 E CB -0.621 29.140 29.700 0.102 0.000 0.755 435 E HN 0.591 nan 8.360 nan 0.000 0.451 436 F N 1.461 121.425 119.950 0.024 0.000 2.250 436 F HA -0.204 4.324 4.527 0.002 0.000 0.301 436 F C 2.198 178.017 175.800 0.030 0.000 1.077 436 F CA 1.290 59.305 58.000 0.025 0.000 1.348 436 F CB -0.062 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 0.229 120.050 119.800 0.035 0.000 2.061 437 Q HA -0.234 4.107 4.340 0.002 0.000 0.204 437 Q C 1.061 176.988 176.000 -0.122 0.000 0.984 437 Q CA 1.850 57.629 55.803 -0.041 0.000 0.846 437 Q CB -0.798 27.965 28.738 0.040 0.000 0.902 437 Q HN 0.406 nan 8.270 nan 0.000 0.421 438 D N -0.488 119.869 120.400 -0.073 0.000 2.504 438 D HA 0.028 4.669 4.640 0.002 0.000 0.243 438 D C 0.453 176.690 176.300 -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 -0.858 119.512 120.500 -0.216 0.000 2.471 439 R HA 0.118 4.459 4.340 0.002 0.000 0.326 439 R C 1.306 177.343 176.300 -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 0.908 121.133 120.570 -0.575 0.000 2.454 440 I HA -0.118 4.053 4.170 0.002 0.000 0.254 440 I C 1.260 177.155 176.117 -0.369 0.000 1.156 440 I CA 1.737 62.643 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 4.948 4.470 0.002 0.000 0.216 441 S C 0.652 175.337 174.600 0.142 0.000 0.970 441 S CA 0.414 58.602 58.200 -0.020 0.000 0.912 441 S CB -0.562 62.639 63.200 0.000 0.000 0.790 441 S HN 0.826 nan 8.310 nan 0.000 0.504 442 G N 1.322 110.141 108.800 0.031 0.000 2.756 442 G HA2 0.118 4.079 3.960 0.002 0.000 0.678 442 G HA3 0.118 4.079 3.960 0.002 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 0.763 5.084 4.320 0.002 0.000 0.242 443 A C 1.100 178.780 177.584 0.159 0.000 1.075 443 A CA 1.257 53.321 52.037 0.044 0.000 0.777 443 A CB 0.224 19.151 19.000 -0.121 0.000 1.013 443 A HN 2.477 nan 8.150 nan 0.000 0.493 444 S N 0.099 115.873 115.700 0.123 0.000 2.739 444 S HA 0.392 4.863 4.470 0.002 0.000 0.306 444 S C 0.882 175.474 174.600 -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 64.499 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 4.039 4.350 0.002 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 -0.331 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 -0.141 120.175 120.400 -0.140 0.000 2.097 446 K HA -0.154 4.167 4.320 0.002 0.000 0.205 446 K C 1.485 177.896 176.600 -0.315 0.000 1.050 446 K CA 1.618 57.744 56.287 -0.268 0.000 0.938 446 K CB -0.076 32.318 32.500 -0.176 0.000 0.718 446 K HN 0.024 nan 8.250 nan 0.000 0.442 447 D N 1.572 121.882 120.400 -0.149 0.000 2.084 447 D HA -0.103 4.538 4.640 0.002 0.000 0.194 447 D C 2.057 178.265 176.300 -0.153 0.000 0.990 447 D CA 0.953 54.902 54.000 -0.084 0.000 0.826 447 D CB -0.140 40.616 40.800 -0.073 0.000 0.971 447 D HN 0.109 nan 8.370 nan 0.000 0.453 448 I N 0.800 121.180 120.570 -0.317 0.000 2.163 448 I HA -0.211 3.960 4.170 0.002 0.000 0.243 448 I C 2.454 178.418 176.117 -0.255 0.000 1.085 448 I CA 0.786 61.835 61.300 -0.419 0.000 1.347 448 I CB -0.979 36.539 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 3.793 4.120 0.002 0.000 0.246 449 V C 2.407 178.602 176.094 0.169 0.000 1.049 449 V CA 2.132 64.484 62.300 0.087 0.000 1.003 449 V CB -1.111 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 -0.064 119.071 119.070 0.107 0.000 2.253 450 H HA -0.186 4.371 4.556 0.002 0.000 0.296 450 H C 2.653 178.057 175.328 0.127 0.000 1.074 450 H CA 1.812 57.925 56.048 0.109 0.000 1.263 450 H CB -0.362 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 0.367 116.188 115.700 0.203 0.000 2.374 451 S HA -0.197 4.274 4.470 0.002 0.000 0.227 451 S C 2.424 177.112 174.600 0.148 0.000 1.037 451 S CA 1.534 59.808 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 1.472 110.352 108.800 0.132 0.000 2.421 452 G HA2 -0.113 3.848 3.960 0.002 0.000 0.216 452 G HA3 -0.113 3.848 3.960 0.002 0.000 0.216 452 G C 1.422 176.575 174.900 0.422 0.000 1.171 452 G CA 1.033 46.257 45.100 0.207 0.000 0.775 452 G HN 0.559 nan 8.290 nan 0.000 0.543 453 L N 1.489 122.986 121.223 0.457 0.000 2.017 453 L HA 0.152 4.493 4.340 0.002 0.000 0.208 453 L C 3.028 180.033 176.870 0.225 0.000 1.073 453 L CA 2.260 57.298 54.840 0.330 0.000 0.745 453 L CB -0.852 41.369 42.059 0.270 0.000 0.894 453 L HN 0.234 nan 8.230 nan 0.000 0.432 454 A N -0.954 121.980 122.820 0.191 0.000 1.892 454 A HA -0.322 3.999 4.320 0.002 0.000 0.218 454 A C 2.339 179.927 177.584 0.006 0.000 1.188 454 A CA 2.128 54.113 52.037 -0.085 0.000 0.631 454 A CB -1.373 17.563 19.000 -0.107 0.000 0.822 454 A HN 0.721 nan 8.150 nan 0.000 0.447 455 Y N 1.750 122.057 120.300 0.012 0.000 2.200 455 Y HA -0.176 4.375 4.550 0.002 0.000 0.290 455 Y C 2.768 178.700 175.900 0.054 0.000 1.137 455 Y CA 2.357 60.470 58.100 0.023 0.000 1.163 455 Y CB -0.973 37.508 38.460 0.034 0.000 0.988 455 Y HN 0.420 nan 8.280 nan 0.000 0.518 456 T N -2.103 112.322 114.554 -0.215 0.000 2.857 456 T HA -0.139 4.212 4.350 0.002 0.000 0.266 456 T C 1.902 176.537 174.700 -0.109 0.000 1.048 456 T CA 1.372 63.296 62.100 -0.294 0.000 1.139 456 T CB -0.352 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 1.270 120.869 119.600 -0.001 0.000 2.132 457 M HA 0.050 4.531 4.480 0.002 0.000 0.263 457 M C 2.501 178.890 176.300 0.148 0.000 1.065 457 M CA 1.477 56.839 55.300 0.104 0.000 1.122 457 M CB -0.976 31.685 32.600 0.102 0.000 1.365 457 M HN 0.482 nan 8.290 nan 0.000 0.411 458 E N 0.379 120.590 120.200 0.018 0.000 2.150 458 E HA -0.216 4.135 4.350 0.002 0.000 0.193 458 E C 2.106 178.676 176.600 -0.050 0.000 0.985 458 E CA 1.015 57.407 56.400 -0.012 0.000 0.814 458 E CB -0.007 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 0.083 120.523 120.500 -0.099 0.000 2.062 459 R HA -0.037 4.304 4.340 0.002 0.000 0.229 459 R C 2.416 178.656 176.300 -0.100 0.000 1.128 459 R CA 1.702 57.725 56.100 -0.128 0.000 0.960 459 R CB -0.133 29.991 30.300 -0.293 0.000 0.855 459 R HN -0.001 nan 8.270 nan 0.000 0.432 460 S N 0.566 116.232 115.700 -0.056 0.000 2.442 460 S HA -0.084 4.387 4.470 0.002 0.000 0.236 460 S C 1.825 176.297 174.600 -0.214 0.000 1.007 460 S CA 0.887 59.061 58.200 -0.043 0.000 0.965 460 S CB -0.029 63.242 63.200 0.119 0.000 0.773 460 S HN 0.542 nan 8.310 nan 0.000 0.504 461 A N 2.408 125.085 122.820 -0.239 0.000 1.841 461 A HA -0.076 4.245 4.320 0.002 0.000 0.214 461 A C 2.154 179.518 177.584 -0.366 0.000 1.195 461 A CA 1.218 52.980 52.037 -0.458 0.000 0.611 461 A CB -0.552 18.259 19.000 -0.315 0.000 0.835 461 A HN 0.389 nan 8.150 nan 0.000 0.443 462 R N -0.651 119.696 120.500 -0.254 0.000 2.117 462 R HA -0.204 4.137 4.340 0.002 0.000 0.243 462 R C 2.558 178.783 176.300 -0.124 0.000 1.143 462 R CA 1.660 57.652 56.100 -0.180 0.000 0.968 462 R CB -0.361 29.872 30.300 -0.111 0.000 0.863 462 R HN 0.793 nan 8.270 nan 0.000 0.444 463 Q N 0.928 120.659 119.800 -0.115 0.000 2.096 463 Q HA -0.193 4.148 4.340 0.002 0.000 0.204 463 Q C 2.005 177.964 176.000 -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 0.000 120.500 120.570 -0.118 0.000 2.252 464 I HA -0.300 3.871 4.170 0.002 0.000 0.245 464 I C 2.503 178.618 176.117 -0.004 0.000 1.102 464 I CA 0.970 62.225 61.300 -0.074 0.000 1.385 464 I CB -0.224 37.704 38.000 -0.120 0.000 1.064 464 I HN 0.308 nan 8.210 nan 0.000 0.414 465 M N 0.155 119.731 119.600 -0.039 0.000 2.059 465 M HA -0.218 4.263 4.480 0.002 0.000 0.259 465 M C 2.511 178.851 176.300 0.067 0.000 1.072 465 M CA 1.978 57.303 55.300 0.043 0.000 1.117 465 M CB -0.408 32.180 32.600 -0.020 0.000 1.320 465 M HN 0.012 nan 8.290 nan 0.000 0.408 466 R N -0.515 119.996 120.500 0.018 0.000 2.119 466 R HA -0.146 4.195 4.340 0.002 0.000 0.246 466 R C 2.137 178.464 176.300 0.045 0.000 1.146 466 R CA 2.139 58.249 56.100 0.017 0.000 0.962 466 R CB -0.948 29.351 30.300 -0.002 0.000 0.863 466 R HN 0.405 nan 8.270 nan 0.000 0.442 467 T N 0.203 114.802 114.554 0.076 0.000 2.777 467 T HA -0.072 4.279 4.350 0.002 0.000 0.266 467 T C 1.906 176.732 174.700 0.210 0.000 1.040 467 T CA 1.220 63.419 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 0.827 123.738 122.820 0.151 0.000 1.978 468 A HA -0.066 4.255 4.320 0.002 0.000 0.220 468 A C 2.238 179.915 177.584 0.156 0.000 1.170 468 A CA 1.525 53.664 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 -0.987 118.679 119.600 0.110 0.000 2.074 469 M HA -0.038 4.443 4.480 0.002 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 4.068 4.320 0.002 0.000 0.208 470 K C 0.728 177.039 176.600 -0.482 0.000 1.046 470 K CA 1.964 58.057 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 -0.233 120.065 120.300 -0.004 0.000 2.531 471 Y HA 0.232 4.783 4.550 0.002 0.000 0.249 471 Y C 0.026 175.925 175.900 -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 0.409 119.170 118.700 0.102 0.000 2.747 472 N HA -0.220 4.521 4.740 0.002 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 -1.489 37.026 38.487 0.047 0.000 1.054 472 N HN 0.456 nan 8.380 nan 0.000 0.555 473 L N -0.755 120.537 121.223 0.115 0.000 2.217 473 L HA -0.046 4.295 4.340 0.002 0.000 0.211 473 L C 2.151 179.082 176.870 0.101 0.000 1.107 473 L CA 1.340 56.236 54.840 0.094 0.000 0.783 473 L CB -0.523 41.589 42.059 0.089 0.000 0.919 473 L HN 0.525 nan 8.230 nan 0.000 0.442 474 G N 0.798 109.677 108.800 0.130 0.000 2.846 474 G HA2 -0.375 3.586 3.960 0.002 0.000 0.317 474 G HA3 -0.375 3.586 3.960 0.002 0.000 0.317 474 G C 0.529 175.587 174.900 0.264 0.000 1.210 474 G CA 0.431 45.621 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 4.700 4.340 0.002 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 0.338 120.775 120.400 0.062 0.000 3.163 476 D HA 0.137 4.778 4.640 0.002 0.000 0.284 476 D C 1.484 177.779 176.300 -0.008 0.000 1.368 476 D CA -0.108 53.903 54.000 0.018 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 0.028 121.220 121.223 -0.053 0.000 2.089 477 L HA -0.235 4.106 4.340 0.002 0.000 0.213 477 L C 2.553 179.382 176.870 -0.067 0.000 1.079 477 L CA 1.198 55.981 54.840 -0.094 0.000 0.758 477 L CB -0.429 41.467 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 -0.241 4.100 4.340 0.002 0.000 0.231 478 R C 2.400 178.721 176.300 0.034 0.000 1.129 478 R CA 2.534 58.612 56.100 -0.037 0.000 0.915 478 R CB -0.805 29.407 30.300 -0.147 0.000 0.837 478 R HN 0.315 nan 8.270 nan 0.000 0.430 479 T N -1.158 113.374 114.554 -0.036 0.000 2.996 479 T HA -0.037 4.314 4.350 0.002 0.000 0.271 479 T C 1.625 176.306 174.700 -0.031 0.000 1.126 479 T CA 1.226 63.300 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 0.482 nan 8.240 nan 0.000 0.528 480 A N 0.763 123.576 122.820 -0.011 0.000 1.898 480 A HA 0.514 4.835 4.320 0.002 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 -1.267 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 -1.257 121.565 122.820 0.004 0.000 1.902 481 A HA -0.084 4.237 4.320 0.002 0.000 0.217 481 A C 2.078 179.629 177.584 -0.054 0.000 1.181 481 A CA 1.556 53.580 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 -0.345 119.876 120.300 -0.132 0.000 2.224 482 Y HA -0.167 4.384 4.550 0.002 0.000 0.289 482 Y C 2.634 178.392 175.900 -0.237 0.000 1.146 482 Y CA 1.431 59.410 58.100 -0.202 0.000 1.182 482 Y CB -0.502 37.803 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 3.757 4.120 0.002 0.000 0.251 483 V C 1.822 177.854 176.094 -0.105 0.000 1.063 483 V CA 2.162 64.361 62.300 -0.168 0.000 1.055 483 V CB -0.522 31.168 31.823 -0.221 0.000 0.657 483 V HN 0.492 nan 8.190 nan 0.000 0.455 484 N N 0.808 119.471 118.700 -0.062 0.000 2.092 484 N HA -0.058 4.683 4.740 0.002 0.000 0.189 484 N C 1.891 177.391 175.510 -0.016 0.000 1.040 484 N CA 1.679 54.712 53.050 -0.027 0.000 0.845 484 N CB -0.925 37.548 38.487 -0.024 0.000 1.017 484 N HN 0.431 nan 8.380 nan 0.000 0.426 485 A N 0.705 123.494 122.820 -0.050 0.000 2.139 485 A HA -0.094 4.227 4.320 0.002 0.000 0.221 485 A C 2.131 179.759 177.584 0.073 0.000 1.159 485 A CA 1.033 53.065 52.037 -0.008 0.000 0.662 485 A CB -0.740 18.179 19.000 -0.134 0.000 0.796 485 A HN 0.295 nan 8.150 nan 0.000 0.463 486 I N -0.721 119.843 120.570 -0.009 0.000 2.867 486 I HA -0.111 4.060 4.170 0.002 0.000 0.265 486 I C 2.337 178.528 176.117 0.124 0.000 1.162 486 I CA 1.081 62.396 61.300 0.026 0.000 1.471 486 I CB -0.169 37.673 38.000 -0.263 0.000 1.123 486 I HN 0.556 nan 8.210 nan 0.000 0.440 487 E N 1.281 121.527 120.200 0.077 0.000 2.385 487 E HA -0.071 4.280 4.350 0.002 0.000 0.194 487 E C 1.658 178.392 176.600 0.222 0.000 1.013 487 E CA 0.310 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 0.413 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 4.335 4.320 0.002 0.000 0.206 488 K C 2.072 178.795 176.600 0.204 0.000 1.044 488 K CA 1.058 57.435 56.287 0.150 0.000 0.942 488 K CB -0.009 32.550 32.500 0.100 0.000 0.727 488 K HN -0.065 nan 8.250 nan 0.000 0.439 489 V N 1.428 121.496 119.914 0.256 0.000 3.026 489 V HA -0.206 3.915 4.120 0.002 0.000 0.265 489 V C 1.668 178.028 176.094 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 0.699 120.785 119.950 0.227 0.000 2.274 490 F HA 0.114 4.642 4.527 0.002 0.000 0.288 490 F C 2.467 178.377 175.800 0.183 0.000 1.069 490 F CA 1.200 59.318 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 0.213 120.844 120.500 0.219 0.000 2.105 491 R HA -0.144 4.197 4.340 0.002 0.000 0.239 491 R C 1.943 178.235 176.300 -0.013 0.000 1.135 491 R CA 1.949 58.104 56.100 0.092 0.000 0.967 491 R CB -0.538 29.847 30.300 0.141 0.000 0.861 491 R HN 0.304 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 3.849 4.120 0.002 0.000 0.245 492 V C 1.898 177.931 176.094 -0.101 0.000 1.046 492 V CA 1.898 64.176 62.300 -0.036 0.000 1.007 492 V CB -0.834 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 0.922 121.136 120.300 -0.143 0.000 2.014 493 Y HA -0.306 4.245 4.550 0.002 0.000 0.272 493 Y C 2.801 178.551 175.900 -0.250 0.000 1.164 493 Y CA 2.408 60.398 58.100 -0.182 0.000 1.114 493 Y CB -0.742 37.608 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 4.500 4.740 0.002 0.000 0.196 494 N C 1.153 176.582 175.510 -0.136 0.000 1.034 494 N CA 1.989 54.855 53.050 -0.307 0.000 0.861 494 N CB -0.243 37.907 38.487 -0.561 0.000 1.039 494 N HN 0.534 nan 8.380 nan 0.000 0.427 495 E N -0.400 119.733 120.200 -0.111 0.000 2.516 495 E HA 0.016 4.367 4.350 0.002 0.000 0.199 495 E C 0.865 177.433 176.600 -0.053 0.000 1.069 495 E CA 0.129 56.496 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 0.178 122.953 122.820 -0.074 0.000 2.348 496 A HA 0.383 4.704 4.320 0.002 0.000 0.224 496 A C 1.630 179.178 177.584 -0.059 0.000 1.227 496 A CA 0.426 52.416 52.037 -0.078 0.000 0.885 496 A CB 0.043 18.963 19.000 -0.133 0.000 0.933 496 A HN 0.275 nan 8.150 nan 0.000 0.506 497 G N -1.675 107.100 108.800 -0.043 0.000 2.148 497 G HA2 -0.210 3.751 3.960 0.002 0.000 0.254 497 G HA3 -0.210 3.751 3.960 0.002 0.000 0.254 497 G C 0.981 175.864 174.900 -0.029 0.000 0.981 497 G CA 0.494 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 -1.950 117.940 119.914 -0.039 0.000 0.663 498 V HA -0.324 3.797 4.120 0.002 0.000 0.092 498 V C 1.214 177.255 176.094 -0.088 0.000 1.173 498 V CA 3.445 65.738 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 1.888 nan 8.190 nan 0.000 0.384 499 T N 0.206 114.696 114.554 -0.107 0.000 2.894 499 T HA 0.643 4.994 4.350 0.002 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 2.724 122.688 119.950 0.023 0.000 2.662 500 F HA 0.417 4.945 4.527 0.002 0.000 0.365 500 F C 1.094 176.906 175.800 0.021 0.000 1.222 500 F CA -1.076 56.935 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 0.698 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 4.351 4.350 0.002 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