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 2ch1_1_D DATA FIRST_RESID 2 DATA SEQUENCE KFTPPPASLR NPLIIPEKIM MGPGPSNCSK RVLTAMTNTV LSNFHAELFR DATA SEQUENCE TMDEVKDGLR YIFQTENRAT MCVSGSAHAG MEAMLSNLLE EGDRVLIAVN DATA SEQUENCE GIWAERAVEM SERYGADVRT IEGPPDRPFS LETLARAIEL HQPKCLFLTH DATA SEQUENCE GDSSSGLLQP LEGVGQICHQ HDCLLIVDAV ASLCGVPFYM DKWEIDAVYT DATA SEQUENCE GAQXVLGAPP GITPISISPK ALDVIRNRRT KSKVFYWDLL LLGNYWGCYD DATA SEQUENCE EPKRYHHTVA SNLIFALREA LAQIAEEGLE NQIKRRIECA QILYEGLGKM DATA SEQUENCE GLDIFVKDPR HRLPTVTGIM IPKGVDWWKV SQYAMNNFSL EVQGGLGPTF DATA SEQUENCE GKAWRVGIMG ECSTVQKIQF YLYGFKESLK ATHPDYIF 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.303 176.600 -0.494 0.000 0.988 2 K CA 0.000 56.110 56.287 -0.295 0.000 0.838 2 K CB 0.000 32.439 32.500 -0.102 0.000 1.064 3 F N 0.803 120.753 119.950 0.001 0.000 2.532 3 F HA 0.424 4.943 4.527 -0.014 0.000 0.321 3 F C 0.578 176.379 175.800 0.001 0.000 1.089 3 F CA -0.803 57.197 58.000 0.001 0.000 0.926 3 F CB 2.427 41.428 39.000 0.001 0.000 1.168 3 F HN 0.639 nan 8.300 nan 0.000 0.459 4 T N 4.639 119.293 114.554 0.167 0.000 2.866 4 T HA 0.128 4.469 4.350 -0.014 0.000 0.293 4 T C -1.879 172.886 174.700 0.108 0.000 1.005 4 T CA -1.174 60.988 62.100 0.103 0.000 1.162 4 T CB -0.050 68.860 68.868 0.071 0.000 0.968 4 T HN 0.373 nan 8.240 nan 0.000 0.530 5 P HA 0.236 nan 4.420 nan 0.000 0.268 5 P C -2.316 175.008 177.300 0.040 0.000 1.208 5 P CA -1.150 61.985 63.100 0.059 0.000 0.777 5 P CB -0.574 31.152 31.700 0.042 0.000 0.875 6 P HA 0.197 nan 4.420 nan 0.000 0.269 6 P C -2.221 175.086 177.300 0.012 0.000 1.215 6 P CA -0.959 62.147 63.100 0.009 0.000 0.780 6 P CB -0.927 30.772 31.700 -0.001 0.000 0.898 7 P HA 0.166 nan 4.420 nan 0.000 0.276 7 P C 0.377 177.682 177.300 0.009 0.000 1.230 7 P CA -0.345 62.761 63.100 0.010 0.000 0.776 7 P CB 0.913 32.618 31.700 0.010 0.000 0.888 8 A N 2.947 125.774 122.820 0.010 0.000 2.015 8 A HA -0.132 4.179 4.320 -0.014 0.000 0.219 8 A C 2.128 179.718 177.584 0.010 0.000 1.163 8 A CA 1.653 53.696 52.037 0.010 0.000 0.646 8 A CB -1.298 17.708 19.000 0.010 0.000 0.806 8 A HN 0.662 nan 8.150 nan 0.000 0.448 9 S N -0.079 115.627 115.700 0.011 0.000 2.440 9 S HA -0.046 4.415 4.470 -0.014 0.000 0.238 9 S C 1.407 176.013 174.600 0.011 0.000 1.010 9 S CA 1.302 59.510 58.200 0.012 0.000 0.972 9 S CB -0.552 62.656 63.200 0.013 0.000 0.774 9 S HN 0.467 nan 8.310 nan 0.000 0.501 10 L N -0.062 121.167 121.223 0.009 0.000 2.592 10 L HA 0.312 4.643 4.340 -0.014 0.000 0.227 10 L C 2.656 179.530 176.870 0.007 0.000 1.127 10 L CA -0.021 54.823 54.840 0.007 0.000 0.884 10 L CB -0.152 41.910 42.059 0.004 0.000 1.065 10 L HN 0.226 nan 8.230 nan 0.000 0.457 11 R N -0.156 120.348 120.500 0.007 0.000 2.127 11 R HA 0.031 4.363 4.340 -0.014 0.000 0.217 11 R C 0.397 176.702 176.300 0.008 0.000 1.074 11 R CA 0.270 56.374 56.100 0.007 0.000 0.991 11 R CB 0.193 30.497 30.300 0.007 0.000 0.895 11 R HN 0.354 nan 8.270 nan 0.000 0.450 12 N N 1.937 120.642 118.700 0.009 0.000 2.508 12 N HA 0.104 4.835 4.740 -0.014 0.000 0.264 12 N C -2.332 173.184 175.510 0.010 0.000 1.216 12 N CA -0.875 52.181 53.050 0.010 0.000 0.943 12 N CB 0.069 38.563 38.487 0.011 0.000 1.113 12 N HN -0.053 nan 8.380 nan 0.000 0.447 13 P HA 0.025 nan 4.420 nan 0.000 0.268 13 P C -0.100 177.209 177.300 0.014 0.000 1.208 13 P CA -0.470 62.637 63.100 0.011 0.000 0.777 13 P CB 0.456 32.162 31.700 0.010 0.000 0.875 14 L N 3.693 124.926 121.223 0.015 0.000 2.410 14 L HA 0.282 4.613 4.340 -0.014 0.000 0.273 14 L C -0.633 176.248 176.870 0.019 0.000 1.144 14 L CA 0.472 55.324 54.840 0.019 0.000 0.863 14 L CB -0.522 41.549 42.059 0.021 0.000 1.140 14 L HN 0.218 nan 8.230 nan 0.000 0.463 15 I N 6.712 127.295 120.570 0.020 0.000 2.468 15 I HA 0.363 4.524 4.170 -0.014 0.000 0.285 15 I C -0.942 175.189 176.117 0.024 0.000 1.039 15 I CA -0.381 60.931 61.300 0.020 0.000 1.074 15 I CB 1.552 39.562 38.000 0.016 0.000 1.228 15 I HN 0.362 nan 8.210 nan 0.000 0.436 16 I N 7.592 128.178 120.570 0.026 0.000 2.410 16 I HA 0.404 4.565 4.170 -0.014 0.000 0.286 16 I C -1.822 174.312 176.117 0.028 0.000 1.009 16 I CA -1.943 59.375 61.300 0.031 0.000 1.111 16 I CB 1.103 39.124 38.000 0.035 0.000 1.262 16 I HN 0.373 nan 8.210 nan 0.000 0.443 17 P HA 0.292 nan 4.420 nan 0.000 0.274 17 P C -0.311 177.007 177.300 0.032 0.000 1.237 17 P CA -0.401 62.715 63.100 0.026 0.000 0.793 17 P CB 1.140 32.855 31.700 0.025 0.000 0.977 18 E N 0.859 121.076 120.200 0.027 0.000 2.354 18 E HA 0.244 4.585 4.350 -0.014 0.000 0.269 18 E C -0.167 176.458 176.600 0.042 0.000 1.036 18 E CA -0.157 56.262 56.400 0.031 0.000 0.876 18 E CB 0.738 30.450 29.700 0.020 0.000 1.009 18 E HN 0.311 nan 8.360 nan 0.000 0.416 19 K N 1.930 122.363 120.400 0.054 0.000 2.477 19 K HA 0.432 4.744 4.320 -0.014 0.000 0.255 19 K C -0.821 175.832 176.600 0.087 0.000 0.952 19 K CA -0.768 55.565 56.287 0.076 0.000 0.826 19 K CB 1.769 34.320 32.500 0.085 0.000 1.331 19 K HN 0.364 nan 8.250 nan 0.000 0.437 20 I N 3.159 123.802 120.570 0.122 0.000 2.269 20 I HA 0.136 4.297 4.170 -0.014 0.000 0.293 20 I C -0.049 176.168 176.117 0.166 0.000 1.106 20 I CA -0.232 61.152 61.300 0.141 0.000 1.248 20 I CB 0.358 38.471 38.000 0.189 0.000 1.444 20 I HN 0.337 nan 8.210 nan 0.000 0.497 21 M N 7.664 127.340 119.600 0.128 0.000 3.011 21 M HA 0.231 4.702 4.480 -0.014 0.000 0.292 21 M C 0.197 176.571 176.300 0.125 0.000 1.440 21 M CA 0.623 55.998 55.300 0.126 0.000 1.552 21 M CB -0.168 32.490 32.600 0.096 0.000 1.187 21 M HN 0.616 nan 8.290 nan 0.000 0.520 22 M N 0.654 120.357 119.600 0.172 0.000 2.771 22 M HA 0.250 4.722 4.480 -0.014 0.000 0.341 22 M C 0.978 177.337 176.300 0.099 0.000 1.226 22 M CA -0.296 55.079 55.300 0.125 0.000 0.955 22 M CB 0.516 33.223 32.600 0.179 0.000 1.318 22 M HN 0.564 nan 8.290 nan 0.000 0.514 23 G N 1.252 110.131 108.800 0.131 0.000 2.525 23 G HA2 0.332 4.283 3.960 -0.014 0.000 0.287 23 G HA3 0.332 4.283 3.960 -0.014 0.000 0.287 23 G C -2.231 172.713 174.900 0.074 0.000 1.350 23 G CA -0.818 44.355 45.100 0.122 0.000 1.039 23 G HN 0.121 nan 8.290 nan 0.000 0.513 24 P HA 0.256 nan 4.420 nan 0.000 0.253 24 P C 0.273 177.618 177.300 0.076 0.000 1.508 24 P CA 0.556 63.697 63.100 0.069 0.000 0.883 24 P CB 0.179 31.935 31.700 0.092 0.000 1.519 25 G N 1.066 109.914 108.800 0.080 0.000 2.535 25 G HA2 0.086 4.037 3.960 -0.014 0.000 0.662 25 G HA3 0.086 4.037 3.960 -0.014 0.000 0.662 25 G C -3.376 171.584 174.900 0.100 0.000 1.417 25 G CA -0.980 44.164 45.100 0.075 0.000 0.866 25 G HN -0.080 nan 8.290 nan 0.000 0.647 26 P HA 0.490 nan 4.420 nan 0.000 0.274 26 P C 0.558 177.896 177.300 0.064 0.000 1.231 26 P CA -0.179 62.962 63.100 0.069 0.000 0.790 26 P CB 1.265 33.008 31.700 0.071 0.000 0.951 27 S N 1.399 117.126 115.700 0.045 0.000 2.632 27 S HA 0.213 4.675 4.470 -0.014 0.000 0.267 27 S C 0.389 175.015 174.600 0.044 0.000 1.276 27 S CA -0.866 57.358 58.200 0.041 0.000 0.998 27 S CB 0.073 63.286 63.200 0.021 0.000 0.953 27 S HN 0.358 nan 8.310 nan 0.000 0.547 28 N N 0.666 119.392 118.700 0.043 0.000 2.452 28 N HA 0.135 4.867 4.740 -0.014 0.000 0.266 28 N C -0.444 175.084 175.510 0.029 0.000 1.209 28 N CA 0.075 53.148 53.050 0.039 0.000 0.929 28 N CB 0.068 38.578 38.487 0.037 0.000 1.063 28 N HN 0.542 nan 8.380 nan 0.000 0.472 29 C N 1.526 120.845 119.300 0.031 0.000 2.466 29 C HA 0.277 4.729 4.460 -0.014 0.000 0.379 29 C C 1.412 176.417 174.990 0.024 0.000 1.251 29 C CA -0.948 58.087 59.018 0.028 0.000 2.263 29 C CB 0.306 28.066 27.740 0.034 0.000 2.511 29 C HN 0.729 nan 8.230 nan 0.000 0.573 30 S N 2.514 118.226 115.700 0.020 0.000 2.593 30 S HA 0.103 4.565 4.470 -0.014 0.000 0.269 30 S C 1.171 175.783 174.600 0.019 0.000 1.334 30 S CA -0.274 57.935 58.200 0.016 0.000 1.015 30 S CB 0.547 63.755 63.200 0.013 0.000 0.912 30 S HN 0.858 nan 8.310 nan 0.000 0.541 31 K N 1.449 121.858 120.400 0.015 0.000 2.059 31 K HA -0.254 4.058 4.320 -0.014 0.000 0.212 31 K C 2.326 178.937 176.600 0.017 0.000 1.050 31 K CA 1.804 58.100 56.287 0.015 0.000 0.927 31 K CB -0.355 32.150 32.500 0.008 0.000 0.714 31 K HN 0.808 nan 8.250 nan 0.000 0.447 32 R N 0.409 120.918 120.500 0.015 0.000 2.083 32 R HA -0.136 4.196 4.340 -0.014 0.000 0.237 32 R C 2.215 178.532 176.300 0.028 0.000 1.137 32 R CA 1.783 57.893 56.100 0.016 0.000 0.951 32 R CB -0.265 30.042 30.300 0.012 0.000 0.851 32 R HN 0.093 nan 8.270 nan 0.000 0.434 33 V N 1.413 121.347 119.914 0.033 0.000 2.307 33 V HA -0.247 3.864 4.120 -0.014 0.000 0.245 33 V C 2.461 178.589 176.094 0.056 0.000 1.045 33 V CA 1.775 64.103 62.300 0.047 0.000 1.024 33 V CB -0.424 31.423 31.823 0.040 0.000 0.651 33 V HN 0.340 nan 8.190 nan 0.000 0.449 34 L N 0.567 121.818 121.223 0.046 0.000 2.012 34 L HA -0.212 4.120 4.340 -0.014 0.000 0.210 34 L C 2.766 179.668 176.870 0.053 0.000 1.073 34 L CA 2.305 57.174 54.840 0.049 0.000 0.748 34 L CB -1.095 40.987 42.059 0.039 0.000 0.891 34 L HN 0.598 nan 8.230 nan 0.000 0.431 35 T N -3.095 111.484 114.554 0.042 0.000 2.995 35 T HA -0.008 4.334 4.350 -0.014 0.000 0.269 35 T C 1.876 176.603 174.700 0.045 0.000 1.091 35 T CA 0.678 62.800 62.100 0.037 0.000 1.128 35 T CB -0.252 68.627 68.868 0.019 0.000 0.891 35 T HN 0.308 nan 8.240 nan 0.000 0.492 36 A N 1.945 124.802 122.820 0.061 0.000 1.978 36 A HA 0.044 4.356 4.320 -0.014 0.000 0.220 36 A C 2.428 180.125 177.584 0.189 0.000 1.170 36 A CA 1.586 53.678 52.037 0.091 0.000 0.636 36 A CB -0.872 18.202 19.000 0.122 0.000 0.810 36 A HN 0.563 nan 8.150 nan 0.000 0.448 37 M N -1.272 118.433 119.600 0.175 0.000 2.358 37 M HA -0.107 4.364 4.480 -0.014 0.000 0.264 37 M C 1.910 178.323 176.300 0.190 0.000 1.064 37 M CA 1.483 56.903 55.300 0.200 0.000 1.093 37 M CB -0.436 32.236 32.600 0.121 0.000 1.401 37 M HN 0.357 nan 8.290 nan 0.000 0.440 38 T N 0.782 115.411 114.554 0.125 0.000 3.072 38 T HA 0.006 4.348 4.350 -0.014 0.000 0.266 38 T C 0.758 175.501 174.700 0.071 0.000 1.127 38 T CA 0.246 62.396 62.100 0.083 0.000 1.107 38 T CB -0.250 68.645 68.868 0.046 0.000 0.910 38 T HN 0.368 nan 8.240 nan 0.000 0.513 39 N N 1.823 120.564 118.700 0.068 0.000 2.371 39 N HA 0.045 4.777 4.740 -0.014 0.000 0.243 39 N C 0.065 175.647 175.510 0.119 0.000 1.287 39 N CA 0.375 53.406 53.050 -0.032 0.000 0.911 39 N CB 0.369 38.601 38.487 -0.424 0.000 1.142 39 N HN 0.137 nan 8.380 nan 0.000 0.451 40 T N 0.748 115.339 114.554 0.061 0.000 2.866 40 T HA 0.035 4.377 4.350 -0.014 0.000 0.293 40 T C 0.558 175.417 174.700 0.266 0.000 1.005 40 T CA -0.298 61.876 62.100 0.123 0.000 1.162 40 T CB 0.118 69.026 68.868 0.066 0.000 0.968 40 T HN 0.112 nan 8.240 nan 0.000 0.530 41 V N 5.878 125.913 119.914 0.202 0.000 2.493 41 V HA 0.093 4.205 4.120 -0.014 0.000 0.292 41 V C 0.625 176.809 176.094 0.150 0.000 1.016 41 V CA 0.065 62.461 62.300 0.161 0.000 1.097 41 V CB -0.435 31.436 31.823 0.081 0.000 0.947 41 V HN 0.639 nan 8.190 nan 0.000 0.479 42 L N 3.753 125.069 121.223 0.154 0.000 2.352 42 L HA 0.479 4.811 4.340 -0.014 0.000 0.269 42 L C 0.677 177.518 176.870 -0.049 0.000 1.034 42 L CA -0.149 54.786 54.840 0.158 0.000 0.806 42 L CB 1.703 43.902 42.059 0.232 0.000 1.244 42 L HN 0.643 nan 8.230 nan 0.000 0.447 43 S N 0.273 115.790 115.700 -0.305 0.000 2.592 43 S HA 0.106 4.567 4.470 -0.014 0.000 0.271 43 S C 1.141 175.510 174.600 -0.385 0.000 1.326 43 S CA -0.600 57.310 58.200 -0.484 0.000 1.024 43 S CB 0.560 63.222 63.200 -0.896 0.000 0.921 43 S HN 0.625 nan 8.310 nan 0.000 0.527 44 N N 1.924 120.497 118.700 -0.210 0.000 2.205 44 N HA -0.103 4.628 4.740 -0.014 0.000 0.186 44 N C 0.490 175.721 175.510 -0.465 0.000 1.015 44 N CA 1.430 54.374 53.050 -0.177 0.000 0.862 44 N CB -0.282 38.195 38.487 -0.016 0.000 0.986 44 N HN 0.613 nan 8.380 nan 0.000 0.429 45 F N 0.025 119.802 119.950 -0.288 0.000 2.639 45 F HA 0.187 4.706 4.527 -0.014 0.000 0.302 45 F C 0.430 175.995 175.800 -0.392 0.000 1.097 45 F CA -0.561 57.225 58.000 -0.357 0.000 1.294 45 F CB -0.194 38.844 39.000 0.063 0.000 1.027 45 F HN -0.132 nan 8.300 nan 0.000 0.550 46 H N 0.204 119.067 119.070 -0.345 0.000 2.848 46 H HA 0.221 4.769 4.556 -0.014 0.000 0.341 46 H C 1.381 176.503 175.328 -0.343 0.000 1.060 46 H CA -0.045 55.862 56.048 -0.236 0.000 1.444 46 H CB 1.007 30.684 29.762 -0.141 0.000 1.446 46 H HN 0.237 nan 8.280 nan 0.000 0.583 47 A N 4.004 126.828 122.820 0.007 0.000 1.908 47 A HA -0.212 4.099 4.320 -0.014 0.000 0.218 47 A C 2.031 179.636 177.584 0.034 0.000 1.181 47 A CA 1.762 53.833 52.037 0.057 0.000 0.627 47 A CB -0.187 18.852 19.000 0.066 0.000 0.818 47 A HN 0.741 nan 8.150 nan 0.000 0.445 48 E N -0.545 119.657 120.200 0.003 0.000 2.204 48 E HA -0.095 4.246 4.350 -0.014 0.000 0.194 48 E C 1.781 178.411 176.600 0.049 0.000 0.989 48 E CA 0.858 57.270 56.400 0.018 0.000 0.824 48 E CB -0.292 29.404 29.700 -0.006 0.000 0.756 48 E HN 0.519 nan 8.360 nan 0.000 0.477 49 L N -0.080 121.139 121.223 -0.008 0.000 2.005 49 L HA -0.053 4.279 4.340 -0.014 0.000 0.207 49 L C 1.865 178.695 176.870 -0.067 0.000 1.072 49 L CA 1.679 56.487 54.840 -0.053 0.000 0.744 49 L CB -0.590 41.343 42.059 -0.210 0.000 0.895 49 L HN 0.143 nan 8.230 nan 0.000 0.433 50 F N -0.214 119.658 119.950 -0.131 0.000 2.161 50 F HA -0.268 4.250 4.527 -0.014 0.000 0.300 50 F C 2.783 178.505 175.800 -0.130 0.000 1.089 50 F CA 1.173 59.045 58.000 -0.213 0.000 1.282 50 F CB -0.298 38.589 39.000 -0.188 0.000 1.010 50 F HN 0.156 nan 8.300 nan 0.000 0.485 51 R N 0.473 121.051 120.500 0.130 0.000 2.075 51 R HA -0.129 4.202 4.340 -0.014 0.000 0.232 51 R C 1.937 178.277 176.300 0.067 0.000 1.126 51 R CA 1.924 58.070 56.100 0.077 0.000 0.963 51 R CB -0.539 29.796 30.300 0.059 0.000 0.858 51 R HN 0.133 nan 8.270 nan 0.000 0.435 52 T N 1.257 115.860 114.554 0.082 0.000 2.777 52 T HA -0.113 4.229 4.350 -0.014 0.000 0.266 52 T C 1.865 176.621 174.700 0.092 0.000 1.040 52 T CA 1.612 63.778 62.100 0.111 0.000 1.141 52 T CB -0.099 68.893 68.868 0.206 0.000 0.868 52 T HN 0.243 nan 8.240 nan 0.000 0.444 53 M N 1.077 120.689 119.600 0.020 0.000 2.108 53 M HA -0.123 4.349 4.480 -0.014 0.000 0.261 53 M C 1.980 178.353 176.300 0.121 0.000 1.066 53 M CA 1.406 56.688 55.300 -0.031 0.000 1.107 53 M CB -0.395 31.958 32.600 -0.411 0.000 1.356 53 M HN 0.083 nan 8.290 nan 0.000 0.406 54 D N 0.318 120.755 120.400 0.062 0.000 2.117 54 D HA -0.131 4.500 4.640 -0.014 0.000 0.198 54 D C 1.840 178.189 176.300 0.081 0.000 0.982 54 D CA 1.237 55.277 54.000 0.066 0.000 0.828 54 D CB -0.280 40.534 40.800 0.023 0.000 0.967 54 D HN 0.452 nan 8.370 nan 0.000 0.464 55 E N 0.208 120.453 120.200 0.075 0.000 2.153 55 E HA -0.111 4.231 4.350 -0.014 0.000 0.194 55 E C 2.220 178.871 176.600 0.085 0.000 0.988 55 E CA 0.471 56.910 56.400 0.065 0.000 0.811 55 E CB 0.145 29.879 29.700 0.056 0.000 0.746 55 E HN 0.081 nan 8.360 nan 0.000 0.466 56 V N 1.558 121.551 119.914 0.133 0.000 2.307 56 V HA -0.255 3.856 4.120 -0.014 0.000 0.245 56 V C 2.115 178.283 176.094 0.124 0.000 1.045 56 V CA 1.712 64.103 62.300 0.150 0.000 1.024 56 V CB -0.338 31.638 31.823 0.255 0.000 0.651 56 V HN 0.192 nan 8.190 nan 0.000 0.449 57 K N -0.179 120.320 120.400 0.165 0.000 2.063 57 K HA -0.224 4.088 4.320 -0.014 0.000 0.208 57 K C 1.896 178.544 176.600 0.079 0.000 1.048 57 K CA 1.845 58.200 56.287 0.113 0.000 0.928 57 K CB -0.396 32.184 32.500 0.134 0.000 0.713 57 K HN 0.464 nan 8.250 nan 0.000 0.442 58 D N 0.146 120.589 120.400 0.072 0.000 2.097 58 D HA -0.122 4.509 4.640 -0.014 0.000 0.195 58 D C 2.011 178.353 176.300 0.069 0.000 0.989 58 D CA 1.450 55.485 54.000 0.058 0.000 0.827 58 D CB -0.616 40.205 40.800 0.035 0.000 0.966 58 D HN 0.361 nan 8.370 nan 0.000 0.456 59 G N 0.595 109.429 108.800 0.057 0.000 2.440 59 G HA2 -0.219 3.732 3.960 -0.014 0.000 0.218 59 G HA3 -0.219 3.732 3.960 -0.014 0.000 0.218 59 G C 1.582 176.501 174.900 0.032 0.000 1.154 59 G CA 0.393 45.531 45.100 0.064 0.000 0.767 59 G HN 0.147 nan 8.290 nan 0.000 0.552 60 L N 0.391 121.598 121.223 -0.027 0.000 2.005 60 L HA 0.088 4.419 4.340 -0.014 0.000 0.207 60 L C 2.959 179.802 176.870 -0.045 0.000 1.072 60 L CA 1.361 56.107 54.840 -0.157 0.000 0.744 60 L CB -0.941 41.075 42.059 -0.073 0.000 0.895 60 L HN 0.158 nan 8.230 nan 0.000 0.433 61 R N -2.004 118.553 120.500 0.096 0.000 2.117 61 R HA -0.271 4.061 4.340 -0.014 0.000 0.243 61 R C 2.252 178.635 176.300 0.137 0.000 1.143 61 R CA 1.883 58.070 56.100 0.144 0.000 0.968 61 R CB -0.644 29.727 30.300 0.118 0.000 0.863 61 R HN 0.328 nan 8.270 nan 0.000 0.444 62 Y N 1.849 122.140 120.300 -0.016 0.000 2.145 62 Y HA -0.182 4.359 4.550 -0.013 0.000 0.286 62 Y C 2.028 177.891 175.900 -0.061 0.000 1.145 62 Y CA 1.739 59.821 58.100 -0.029 0.000 1.148 62 Y CB -0.276 38.161 38.460 -0.038 0.000 0.981 62 Y HN 0.069 nan 8.280 nan 0.000 0.507 63 I N -3.292 117.109 120.570 -0.282 0.000 2.546 63 I HA -0.138 4.024 4.170 -0.014 0.000 0.255 63 I C 1.760 177.698 176.117 -0.299 0.000 1.163 63 I CA 1.374 62.407 61.300 -0.446 0.000 1.457 63 I CB -0.858 36.891 38.000 -0.418 0.000 1.092 63 I HN 0.095 nan 8.210 nan 0.000 0.434 64 F N 1.021 120.893 119.950 -0.131 0.000 2.615 64 F HA 0.119 4.638 4.527 -0.014 0.000 0.297 64 F C 0.655 176.462 175.800 0.012 0.000 1.124 64 F CA -0.176 57.801 58.000 -0.039 0.000 1.451 64 F CB 0.235 39.222 39.000 -0.022 0.000 1.103 64 F HN 0.105 nan 8.300 nan 0.000 0.569 65 Q N 1.467 121.316 119.800 0.081 0.000 2.455 65 Q HA -0.202 4.129 4.340 -0.014 0.000 0.343 65 Q C -0.169 175.868 176.000 0.062 0.000 1.458 65 Q CA 1.043 56.858 55.803 0.020 0.000 0.923 65 Q CB -1.797 26.892 28.738 -0.081 0.000 1.149 65 Q HN 0.385 nan 8.270 nan 0.000 0.357 66 T N -1.844 112.770 114.554 0.101 0.000 2.841 66 T HA 0.486 4.828 4.350 -0.014 0.000 0.296 66 T C 0.110 174.852 174.700 0.071 0.000 1.166 66 T CA -0.384 61.761 62.100 0.075 0.000 1.007 66 T CB 1.481 70.399 68.868 0.083 0.000 1.253 66 T HN 0.261 nan 8.240 nan 0.000 0.511 67 E N 0.747 120.976 120.200 0.047 0.000 2.603 67 E HA 0.225 4.566 4.350 -0.014 0.000 0.211 67 E C -0.144 176.478 176.600 0.037 0.000 0.995 67 E CA -0.233 56.193 56.400 0.043 0.000 0.990 67 E CB 0.285 30.003 29.700 0.031 0.000 1.036 67 E HN 0.571 nan 8.360 nan 0.000 0.475 68 N N 1.412 120.134 118.700 0.037 0.000 2.359 68 N HA -0.030 4.701 4.740 -0.014 0.000 0.261 68 N C 0.912 176.439 175.510 0.029 0.000 1.267 68 N CA 0.062 53.128 53.050 0.028 0.000 0.864 68 N CB 0.707 39.203 38.487 0.014 0.000 1.063 68 N HN 0.088 nan 8.380 nan 0.000 0.474 69 R N 2.085 122.601 120.500 0.028 0.000 2.075 69 R HA 0.013 4.345 4.340 -0.014 0.000 0.226 69 R C 0.780 177.070 176.300 -0.017 0.000 1.114 69 R CA 0.606 56.715 56.100 0.016 0.000 0.972 69 R CB 0.076 30.397 30.300 0.035 0.000 0.869 69 R HN 0.527 nan 8.270 nan 0.000 0.437 70 A N 1.884 124.709 122.820 0.008 0.000 3.046 70 A HA 0.092 4.404 4.320 -0.014 0.000 0.259 70 A C -0.477 177.077 177.584 -0.049 0.000 1.843 70 A CA 0.340 52.362 52.037 -0.024 0.000 1.451 70 A CB -0.381 18.677 19.000 0.096 0.000 1.025 70 A HN 0.026 nan 8.150 nan 0.000 0.625 71 T N 2.875 117.397 114.554 -0.054 0.000 2.779 71 T HA 0.663 5.005 4.350 -0.014 0.000 0.280 71 T C 0.006 174.620 174.700 -0.144 0.000 0.987 71 T CA -0.208 61.867 62.100 -0.041 0.000 0.966 71 T CB 0.889 69.788 68.868 0.052 0.000 0.933 71 T HN 0.762 nan 8.240 nan 0.000 0.442 72 M N 0.723 120.145 119.600 -0.297 0.000 3.767 72 M HA 0.733 5.204 4.480 -0.014 0.000 0.327 72 M C -1.812 173.954 176.300 -0.890 0.000 1.529 72 M CA -0.895 53.928 55.300 -0.796 0.000 0.871 72 M CB 1.170 33.272 32.600 -0.830 0.000 2.008 72 M HN 0.465 nan 8.290 nan 0.000 0.485 73 C N 1.073 119.509 119.300 -1.439 0.000 2.634 73 C HA 0.825 5.277 4.460 -0.014 0.000 0.313 73 C C -0.103 174.678 174.990 -0.348 0.000 1.198 73 C CA -0.614 58.022 59.018 -0.637 0.000 1.605 73 C CB 1.856 29.379 27.740 -0.362 0.000 2.196 73 C HN 0.547 nan 8.230 nan 0.000 0.486 74 V N 2.611 122.441 119.914 -0.140 0.000 2.509 74 V HA 0.231 4.343 4.120 -0.014 0.000 0.284 74 V C 0.535 176.684 176.094 0.092 0.000 1.047 74 V CA 0.167 62.456 62.300 -0.018 0.000 0.952 74 V CB 1.799 33.584 31.823 -0.063 0.000 0.988 74 V HN 0.980 nan 8.190 nan 0.000 0.469 75 S N 3.931 119.715 115.700 0.141 0.000 4.139 75 S HA 0.569 5.030 4.470 -0.014 0.000 0.215 75 S C 0.449 175.239 174.600 0.318 0.000 1.390 75 S CA 0.088 58.434 58.200 0.242 0.000 0.885 75 S CB -0.184 63.196 63.200 0.300 0.000 1.560 75 S HN 1.110 nan 8.310 nan 0.000 0.449 76 G N 0.793 109.735 108.800 0.237 0.000 2.576 76 G HA2 0.504 4.456 3.960 -0.014 0.000 0.290 76 G HA3 0.504 4.456 3.960 -0.014 0.000 0.290 76 G C -0.481 174.503 174.900 0.140 0.000 1.442 76 G CA -0.644 44.598 45.100 0.237 0.000 0.792 76 G HN 0.434 nan 8.290 nan 0.000 0.491 77 S N -0.450 115.328 115.700 0.130 0.000 2.633 77 S HA 0.540 5.002 4.470 -0.014 0.000 0.257 77 S C 2.016 176.659 174.600 0.073 0.000 1.265 77 S CA 0.762 59.025 58.200 0.106 0.000 0.980 77 S CB 1.039 64.316 63.200 0.127 0.000 1.017 77 S HN 1.956 nan 8.310 nan 0.000 0.577 78 A N -0.100 122.758 122.820 0.063 0.000 2.019 78 A HA -0.054 4.257 4.320 -0.014 0.000 0.219 78 A C 1.907 179.427 177.584 -0.106 0.000 1.164 78 A CA 1.835 53.874 52.037 0.003 0.000 0.644 78 A CB -1.594 17.403 19.000 -0.004 0.000 0.805 78 A HN 0.967 nan 8.150 nan 0.000 0.449 79 H N -0.154 118.873 119.070 -0.072 0.000 2.357 79 H HA -0.111 4.437 4.556 -0.014 0.000 0.296 79 H C 2.420 177.591 175.328 -0.261 0.000 1.108 79 H CA 2.042 58.033 56.048 -0.095 0.000 1.273 79 H CB -0.161 29.604 29.762 0.006 0.000 1.367 79 H HN 0.531 nan 8.280 nan 0.000 0.498 80 A N 0.179 122.917 122.820 -0.138 0.000 1.972 80 A HA -0.103 4.208 4.320 -0.014 0.000 0.219 80 A C 2.696 179.868 177.584 -0.686 0.000 1.169 80 A CA 1.490 53.248 52.037 -0.466 0.000 0.635 80 A CB -1.116 17.823 19.000 -0.103 0.000 0.810 80 A HN 0.528 nan 8.150 nan 0.000 0.446 81 G N -0.678 107.798 108.800 -0.540 0.000 2.418 81 G HA2 -0.246 3.705 3.960 -0.014 0.000 0.217 81 G HA3 -0.246 3.705 3.960 -0.014 0.000 0.217 81 G C 1.641 175.912 174.900 -1.048 0.000 1.158 81 G CA 1.167 45.829 45.100 -0.730 0.000 0.771 81 G HN 0.488 nan 8.290 nan 0.000 0.545 82 M N 0.187 119.110 119.600 -1.128 0.000 2.067 82 M HA -0.066 4.405 4.480 -0.014 0.000 0.260 82 M C 2.538 178.581 176.300 -0.429 0.000 1.069 82 M CA 1.598 56.490 55.300 -0.679 0.000 1.117 82 M CB -0.176 32.225 32.600 -0.332 0.000 1.334 82 M HN 0.139 nan 8.290 nan 0.000 0.407 83 E N 0.439 120.356 120.200 -0.470 0.000 2.097 83 E HA -0.228 4.114 4.350 -0.014 0.000 0.196 83 E C 1.968 178.194 176.600 -0.622 0.000 1.000 83 E CA 1.669 57.822 56.400 -0.412 0.000 0.804 83 E CB -0.456 28.822 29.700 -0.703 0.000 0.740 83 E HN 0.677 nan 8.360 nan 0.000 0.454 84 A N 1.224 123.462 122.820 -0.969 0.000 1.873 84 A HA -0.163 4.149 4.320 -0.014 0.000 0.215 84 A C 2.195 179.585 177.584 -0.323 0.000 1.186 84 A CA 1.461 53.062 52.037 -0.727 0.000 0.616 84 A CB -0.315 18.336 19.000 -0.582 0.000 0.823 84 A HN 0.097 nan 8.150 nan 0.000 0.442 85 M N -0.129 119.303 119.600 -0.281 0.000 2.080 85 M HA -0.098 4.374 4.480 -0.014 0.000 0.260 85 M C 2.153 178.393 176.300 -0.101 0.000 1.068 85 M CA 1.392 56.617 55.300 -0.124 0.000 1.109 85 M CB -1.624 30.962 32.600 -0.022 0.000 1.342 85 M HN 0.392 nan 8.290 nan 0.000 0.405 86 L N -0.317 120.832 121.223 -0.123 0.000 2.056 86 L HA -0.167 4.164 4.340 -0.014 0.000 0.207 86 L C 2.639 179.339 176.870 -0.284 0.000 1.078 86 L CA 1.506 56.286 54.840 -0.099 0.000 0.749 86 L CB -0.942 41.137 42.059 0.034 0.000 0.901 86 L HN 0.406 nan 8.230 nan 0.000 0.433 87 S N -0.963 114.419 115.700 -0.530 0.000 2.428 87 S HA -0.086 4.375 4.470 -0.014 0.000 0.230 87 S C 1.652 176.098 174.600 -0.255 0.000 1.014 87 S CA 0.742 58.513 58.200 -0.715 0.000 0.957 87 S CB -0.352 62.401 63.200 -0.745 0.000 0.784 87 S HN 0.428 nan 8.310 nan 0.000 0.499 88 N N 1.305 119.920 118.700 -0.140 0.000 2.251 88 N HA 0.189 4.921 4.740 -0.014 0.000 0.181 88 N C 1.558 177.036 175.510 -0.054 0.000 1.019 88 N CA 1.131 54.142 53.050 -0.064 0.000 0.862 88 N CB -0.122 38.344 38.487 -0.035 0.000 0.992 88 N HN 0.416 nan 8.380 nan 0.000 0.429 89 L N 0.759 121.949 121.223 -0.055 0.000 2.509 89 L HA 0.213 4.545 4.340 -0.014 0.000 0.222 89 L C 0.270 177.131 176.870 -0.015 0.000 1.123 89 L CA 0.276 55.102 54.840 -0.024 0.000 0.856 89 L CB 0.092 42.148 42.059 -0.004 0.000 0.985 89 L HN -0.041 nan 8.230 nan 0.000 0.456 90 L N -0.124 121.080 121.223 -0.032 0.000 2.346 90 L HA 0.394 4.726 4.340 -0.014 0.000 0.276 90 L C -0.186 176.679 176.870 -0.008 0.000 1.006 90 L CA -0.419 54.416 54.840 -0.008 0.000 0.817 90 L CB 2.010 44.075 42.059 0.009 0.000 1.272 90 L HN 0.003 nan 8.230 nan 0.000 0.421 91 E N 1.182 121.389 120.200 0.012 0.000 2.239 91 E HA 0.250 4.592 4.350 -0.014 0.000 0.261 91 E C -0.872 175.752 176.600 0.039 0.000 1.016 91 E CA -0.936 55.477 56.400 0.022 0.000 0.882 91 E CB 1.563 31.275 29.700 0.019 0.000 1.190 91 E HN 0.453 nan 8.360 nan 0.000 0.415 92 E N -0.227 120.001 120.200 0.046 0.000 2.493 92 E HA 0.044 4.386 4.350 -0.014 0.000 0.255 92 E C 0.595 177.218 176.600 0.039 0.000 0.999 92 E CA 1.197 57.627 56.400 0.051 0.000 0.934 92 E CB -0.057 29.673 29.700 0.049 0.000 0.940 92 E HN 0.747 nan 8.360 nan 0.000 0.473 93 G N 3.983 112.807 108.800 0.039 0.000 2.234 93 G HA2 -0.241 3.710 3.960 -0.014 0.000 0.235 93 G HA3 -0.241 3.710 3.960 -0.014 0.000 0.235 93 G C -0.131 174.787 174.900 0.031 0.000 0.997 93 G CA 0.016 45.135 45.100 0.032 0.000 0.623 93 G HN 0.629 nan 8.290 nan 0.000 0.514 94 D N 1.056 121.475 120.400 0.032 0.000 2.443 94 D HA 0.356 4.988 4.640 -0.014 0.000 0.239 94 D C 1.027 177.344 176.300 0.029 0.000 1.136 94 D CA 0.249 54.267 54.000 0.030 0.000 0.879 94 D CB 0.405 41.222 40.800 0.028 0.000 1.195 94 D HN 0.383 nan 8.370 nan 0.000 0.443 95 R N 0.835 121.352 120.500 0.029 0.000 2.234 95 R HA 0.409 4.740 4.340 -0.014 0.000 0.324 95 R C -0.576 175.732 176.300 0.014 0.000 1.054 95 R CA -0.595 55.519 56.100 0.023 0.000 0.912 95 R CB 1.420 31.743 30.300 0.038 0.000 1.030 95 R HN 0.149 nan 8.270 nan 0.000 0.455 96 V N 5.949 125.861 119.914 -0.004 0.000 2.448 96 V HA 0.349 4.460 4.120 -0.014 0.000 0.295 96 V C -1.141 174.922 176.094 -0.051 0.000 1.025 96 V CA -1.024 61.272 62.300 -0.007 0.000 0.859 96 V CB 1.702 33.531 31.823 0.010 0.000 0.988 96 V HN 0.533 nan 8.190 nan 0.000 0.431 97 L N 8.216 129.408 121.223 -0.051 0.000 2.275 97 L HA 0.658 4.990 4.340 -0.014 0.000 0.288 97 L C -0.624 176.215 176.870 -0.051 0.000 1.046 97 L CA 0.297 55.071 54.840 -0.110 0.000 0.805 97 L CB 1.112 43.100 42.059 -0.117 0.000 1.193 97 L HN 0.621 nan 8.230 nan 0.000 0.426 98 I N 5.546 126.072 120.570 -0.074 0.000 2.410 98 I HA 0.473 4.635 4.170 -0.014 0.000 0.286 98 I C 0.066 176.130 176.117 -0.089 0.000 1.009 98 I CA -0.750 60.546 61.300 -0.006 0.000 1.111 98 I CB 1.809 39.804 38.000 -0.008 0.000 1.262 98 I HN 0.778 nan 8.210 nan 0.000 0.443 99 A N 6.985 129.697 122.820 -0.180 0.000 2.395 99 A HA 0.498 4.809 4.320 -0.014 0.000 0.286 99 A C -0.196 177.316 177.584 -0.120 0.000 1.193 99 A CA -0.169 51.574 52.037 -0.491 0.000 0.852 99 A CB -0.020 18.262 19.000 -1.195 0.000 1.118 99 A HN 0.485 nan 8.150 nan 0.000 0.524 100 V N 4.698 124.666 119.914 0.090 0.000 2.328 100 V HA 0.346 4.457 4.120 -0.014 0.000 0.278 100 V C 0.001 176.302 176.094 0.345 0.000 1.021 100 V CA -0.310 62.112 62.300 0.203 0.000 0.838 100 V CB 0.743 32.630 31.823 0.107 0.000 0.999 100 V HN 1.025 nan 8.190 nan 0.000 0.447 101 N N 3.043 121.942 118.700 0.331 0.000 2.471 101 N HA 0.358 5.089 4.740 -0.014 0.000 0.270 101 N C -0.319 175.272 175.510 0.134 0.000 1.490 101 N CA 0.297 53.471 53.050 0.206 0.000 0.850 101 N CB 1.358 39.910 38.487 0.109 0.000 1.411 101 N HN 0.676 nan 8.380 nan 0.000 0.488 102 G N -0.457 108.406 108.800 0.104 0.000 2.550 102 G HA2 0.400 4.351 3.960 -0.014 0.000 0.293 102 G HA3 0.400 4.351 3.960 -0.014 0.000 0.293 102 G C -0.204 174.640 174.900 -0.094 0.000 1.402 102 G CA -0.752 44.352 45.100 0.007 0.000 0.784 102 G HN 0.072 nan 8.290 nan 0.000 0.482 103 I N -0.715 119.656 120.570 -0.331 0.000 2.546 103 I HA 0.018 4.180 4.170 -0.014 0.000 0.255 103 I C 1.952 177.836 176.117 -0.388 0.000 1.163 103 I CA 0.913 61.936 61.300 -0.462 0.000 1.457 103 I CB 0.032 37.602 38.000 -0.716 0.000 1.092 103 I HN 0.680 nan 8.210 nan 0.000 0.434 104 W N 0.395 121.735 121.300 0.066 0.000 2.409 104 W HA -0.062 4.590 4.660 -0.012 0.000 0.299 104 W C 2.650 179.203 176.519 0.058 0.000 1.203 104 W CA 0.774 58.164 57.345 0.075 0.000 1.298 104 W CB -0.632 28.910 29.460 0.137 0.000 1.127 104 W HN 0.066 nan 8.180 nan 0.000 0.528 105 A N 0.933 123.934 122.820 0.301 0.000 1.940 105 A HA -0.243 4.069 4.320 -0.014 0.000 0.219 105 A C 1.748 179.324 177.584 -0.014 0.000 1.176 105 A CA 1.931 54.061 52.037 0.155 0.000 0.631 105 A CB -0.763 18.387 19.000 0.249 0.000 0.814 105 A HN 0.410 nan 8.150 nan 0.000 0.446 106 E N -0.604 119.591 120.200 -0.009 0.000 2.077 106 E HA -0.181 4.160 4.350 -0.014 0.000 0.193 106 E C 2.311 178.880 176.600 -0.051 0.000 0.989 106 E CA 0.918 57.291 56.400 -0.044 0.000 0.800 106 E CB -0.156 29.506 29.700 -0.064 0.000 0.746 106 E HN 0.384 nan 8.360 nan 0.000 0.452 107 R N 0.439 120.925 120.500 -0.023 0.000 2.091 107 R HA -0.113 4.218 4.340 -0.014 0.000 0.238 107 R C 2.297 178.556 176.300 -0.068 0.000 1.136 107 R CA 1.285 57.395 56.100 0.016 0.000 0.959 107 R CB -0.732 29.654 30.300 0.144 0.000 0.856 107 R HN 0.173 nan 8.270 nan 0.000 0.437 108 A N 0.709 123.410 122.820 -0.198 0.000 1.933 108 A HA -0.100 4.212 4.320 -0.014 0.000 0.218 108 A C 2.513 179.954 177.584 -0.239 0.000 1.175 108 A CA 1.437 53.236 52.037 -0.397 0.000 0.628 108 A CB -0.481 17.874 19.000 -1.075 0.000 0.814 108 A HN 0.108 nan 8.150 nan 0.000 0.444 109 V N 0.013 119.828 119.914 -0.165 0.000 2.261 109 V HA -0.257 3.854 4.120 -0.014 0.000 0.246 109 V C 2.596 178.647 176.094 -0.073 0.000 1.047 109 V CA 2.433 64.673 62.300 -0.099 0.000 1.015 109 V CB -0.734 31.047 31.823 -0.071 0.000 0.642 109 V HN 0.762 nan 8.190 nan 0.000 0.446 110 E N 0.149 120.309 120.200 -0.067 0.000 2.097 110 E HA -0.262 4.080 4.350 -0.014 0.000 0.196 110 E C 2.096 178.650 176.600 -0.077 0.000 1.000 110 E CA 2.070 58.434 56.400 -0.059 0.000 0.804 110 E CB -0.314 29.360 29.700 -0.044 0.000 0.740 110 E HN 0.558 nan 8.360 nan 0.000 0.454 111 M N -0.410 119.147 119.600 -0.072 0.000 2.123 111 M HA -0.090 4.381 4.480 -0.014 0.000 0.263 111 M C 2.398 178.682 176.300 -0.027 0.000 1.069 111 M CA 1.521 56.770 55.300 -0.086 0.000 1.133 111 M CB -0.107 32.496 32.600 0.005 0.000 1.356 111 M HN 0.039 nan 8.290 nan 0.000 0.415 112 S N 0.570 116.289 115.700 0.032 0.000 2.370 112 S HA -0.174 4.288 4.470 -0.014 0.000 0.226 112 S C 1.661 176.292 174.600 0.051 0.000 1.033 112 S CA 1.451 59.704 58.200 0.089 0.000 1.011 112 S CB -0.511 62.701 63.200 0.020 0.000 0.852 112 S HN 0.477 nan 8.310 nan 0.000 0.457 113 E N 1.111 121.305 120.200 -0.010 0.000 2.049 113 E HA -0.180 4.162 4.350 -0.014 0.000 0.198 113 E C 2.393 178.972 176.600 -0.035 0.000 1.007 113 E CA 1.128 57.517 56.400 -0.019 0.000 0.809 113 E CB -0.189 29.491 29.700 -0.034 0.000 0.749 113 E HN 0.406 nan 8.360 nan 0.000 0.450 114 R N -0.172 120.262 120.500 -0.109 0.000 2.105 114 R HA -0.138 4.193 4.340 -0.014 0.000 0.239 114 R C 1.893 178.096 176.300 -0.162 0.000 1.135 114 R CA 1.287 57.279 56.100 -0.180 0.000 0.967 114 R CB -0.248 29.867 30.300 -0.308 0.000 0.861 114 R HN 0.342 nan 8.270 nan 0.000 0.442 115 Y N -0.384 119.933 120.300 0.029 0.000 2.578 115 Y HA 0.071 4.612 4.550 -0.014 0.000 0.297 115 Y C 1.496 177.412 175.900 0.027 0.000 1.176 115 Y CA 0.181 58.304 58.100 0.038 0.000 1.315 115 Y CB 0.499 38.987 38.460 0.046 0.000 1.031 115 Y HN 0.291 nan 8.280 nan 0.000 0.524 116 G N 0.390 109.265 108.800 0.125 0.000 2.160 116 G HA2 -0.232 3.720 3.960 -0.014 0.000 0.244 116 G HA3 -0.232 3.720 3.960 -0.014 0.000 0.244 116 G C 0.250 175.194 174.900 0.074 0.000 1.022 116 G CA -0.069 45.079 45.100 0.080 0.000 0.741 116 G HN 0.589 nan 8.290 nan 0.000 0.508 117 A N -0.412 122.457 122.820 0.082 0.000 2.313 117 A HA 0.576 4.887 4.320 -0.014 0.000 0.261 117 A C 0.409 178.012 177.584 0.033 0.000 1.090 117 A CA 0.490 52.561 52.037 0.056 0.000 0.807 117 A CB 0.508 19.543 19.000 0.058 0.000 1.055 117 A HN 0.663 nan 8.150 nan 0.000 0.492 118 D N 0.938 121.353 120.400 0.024 0.000 2.428 118 D HA 0.367 4.998 4.640 -0.014 0.000 0.221 118 D C -0.757 175.542 176.300 -0.002 0.000 1.123 118 D CA -0.094 53.915 54.000 0.016 0.000 0.869 118 D CB 0.465 41.279 40.800 0.024 0.000 1.032 118 D HN 0.115 nan 8.370 nan 0.000 0.506 119 V N 5.851 125.756 119.914 -0.014 0.000 2.408 119 V HA 0.349 4.460 4.120 -0.014 0.000 0.267 119 V C 0.485 176.533 176.094 -0.077 0.000 1.047 119 V CA -0.546 61.729 62.300 -0.041 0.000 0.937 119 V CB 0.620 32.421 31.823 -0.037 0.000 0.999 119 V HN 0.369 nan 8.190 nan 0.000 0.472 120 R N 3.341 123.753 120.500 -0.146 0.000 2.295 120 R HA 0.569 4.900 4.340 -0.014 0.000 0.324 120 R C 0.164 176.298 176.300 -0.277 0.000 0.968 120 R CA -0.353 55.565 56.100 -0.303 0.000 0.837 120 R CB 1.639 31.567 30.300 -0.621 0.000 1.133 120 R HN 0.855 nan 8.270 nan 0.000 0.450 121 T N -0.361 114.074 114.554 -0.198 0.000 2.932 121 T HA 0.690 5.032 4.350 -0.014 0.000 0.289 121 T C 0.186 174.836 174.700 -0.083 0.000 1.039 121 T CA -0.870 61.157 62.100 -0.121 0.000 1.024 121 T CB 1.644 70.482 68.868 -0.050 0.000 1.090 121 T HN 0.541 nan 8.240 nan 0.000 0.496 122 I N 1.085 121.626 120.570 -0.048 0.000 2.500 122 I HA 0.536 4.697 4.170 -0.014 0.000 0.286 122 I C -0.830 175.369 176.117 0.136 0.000 1.063 122 I CA -0.661 60.658 61.300 0.031 0.000 1.062 122 I CB 1.869 39.866 38.000 -0.004 0.000 1.223 122 I HN 0.739 nan 8.210 nan 0.000 0.435 123 E N 4.340 124.646 120.200 0.177 0.000 2.371 123 E HA 0.756 5.097 4.350 -0.014 0.000 0.257 123 E C -0.046 176.740 176.600 0.310 0.000 1.134 123 E CA 0.151 56.687 56.400 0.227 0.000 0.919 123 E CB 1.530 31.302 29.700 0.119 0.000 1.025 123 E HN 0.852 nan 8.360 nan 0.000 0.438 124 G N 1.268 110.173 108.800 0.175 0.000 2.646 124 G HA2 0.419 4.371 3.960 -0.014 0.000 0.291 124 G HA3 0.419 4.371 3.960 -0.014 0.000 0.291 124 G C -2.827 171.980 174.900 -0.154 0.000 1.445 124 G CA -1.158 43.848 45.100 -0.158 0.000 0.814 124 G HN 0.379 nan 8.290 nan 0.000 0.495 125 P HA 0.256 nan 4.420 nan 0.000 0.271 125 P C -1.983 175.259 177.300 -0.096 0.000 1.218 125 P CA -1.349 61.682 63.100 -0.115 0.000 0.780 125 P CB 1.742 33.365 31.700 -0.128 0.000 0.901 126 P HA -0.126 nan 4.420 nan 0.000 0.230 126 P C 0.417 177.826 177.300 0.181 0.000 1.158 126 P CA 1.326 64.506 63.100 0.133 0.000 0.769 126 P CB 0.021 31.890 31.700 0.282 0.000 0.807 127 D N -1.943 118.477 120.400 0.032 0.000 2.469 127 D HA 0.108 4.740 4.640 -0.014 0.000 0.215 127 D C 0.461 176.704 176.300 -0.096 0.000 1.154 127 D CA -0.258 53.724 54.000 -0.030 0.000 0.832 127 D CB 0.137 40.736 40.800 -0.336 0.000 1.008 127 D HN 0.040 nan 8.370 nan 0.000 0.506 128 R N 0.707 121.100 120.500 -0.178 0.000 2.621 128 R HA 0.436 4.768 4.340 -0.014 0.000 0.284 128 R C -2.729 173.319 176.300 -0.419 0.000 0.998 128 R CA -1.663 54.245 56.100 -0.319 0.000 0.895 128 R CB 2.748 32.897 30.300 -0.251 0.000 1.195 128 R HN -0.035 nan 8.270 nan 0.000 0.450 129 P HA 0.101 nan 4.420 nan 0.000 0.275 129 P C -0.788 176.286 177.300 -0.376 0.000 1.270 129 P CA -0.101 62.795 63.100 -0.340 0.000 0.791 129 P CB 0.507 32.056 31.700 -0.252 0.000 1.089 130 F N -0.492 119.411 119.950 -0.078 0.000 2.385 130 F HA 0.250 4.773 4.527 -0.007 0.000 0.336 130 F C 1.560 177.325 175.800 -0.058 0.000 1.100 130 F CA -0.044 57.925 58.000 -0.053 0.000 1.116 130 F CB 0.683 39.665 39.000 -0.030 0.000 1.166 130 F HN 0.201 nan 8.300 nan 0.000 0.511 131 S N 2.841 118.616 115.700 0.125 0.000 2.652 131 S HA 0.329 4.790 4.470 -0.014 0.000 0.270 131 S C 1.008 175.641 174.600 0.056 0.000 1.243 131 S CA -0.829 57.404 58.200 0.055 0.000 0.999 131 S CB 0.933 64.153 63.200 0.033 0.000 0.973 131 S HN 0.750 nan 8.310 nan 0.000 0.544 132 L N 0.531 121.764 121.223 0.017 0.000 2.127 132 L HA -0.146 4.186 4.340 -0.014 0.000 0.211 132 L C 2.533 179.408 176.870 0.008 0.000 1.089 132 L CA 1.601 56.441 54.840 -0.000 0.000 0.757 132 L CB -0.600 41.449 42.059 -0.017 0.000 0.899 132 L HN 0.735 nan 8.230 nan 0.000 0.434 133 E N -0.529 119.681 120.200 0.017 0.000 2.028 133 E HA -0.154 4.187 4.350 -0.014 0.000 0.191 133 E C 2.085 178.700 176.600 0.025 0.000 0.988 133 E CA 1.748 58.158 56.400 0.017 0.000 0.799 133 E CB -0.594 29.116 29.700 0.017 0.000 0.755 133 E HN 0.314 nan 8.360 nan 0.000 0.447 134 T N 1.279 115.863 114.554 0.050 0.000 2.653 134 T HA -0.179 4.162 4.350 -0.014 0.000 0.268 134 T C 1.908 176.639 174.700 0.051 0.000 1.035 134 T CA 1.317 63.464 62.100 0.078 0.000 1.154 134 T CB -0.351 68.614 68.868 0.162 0.000 0.862 134 T HN 0.046 nan 8.240 nan 0.000 0.441 135 L N 0.583 121.824 121.223 0.029 0.000 2.044 135 L HA 0.023 4.354 4.340 -0.014 0.000 0.205 135 L C 3.126 179.970 176.870 -0.042 0.000 1.075 135 L CA 1.081 55.903 54.840 -0.030 0.000 0.747 135 L CB -0.769 41.259 42.059 -0.051 0.000 0.903 135 L HN 0.227 nan 8.230 nan 0.000 0.435 136 A N 0.079 122.881 122.820 -0.031 0.000 1.917 136 A HA -0.271 4.041 4.320 -0.014 0.000 0.219 136 A C 2.423 179.965 177.584 -0.070 0.000 1.182 136 A CA 1.950 53.960 52.037 -0.045 0.000 0.633 136 A CB -0.595 18.400 19.000 -0.008 0.000 0.819 136 A HN 0.307 nan 8.150 nan 0.000 0.448 137 R N -0.822 119.658 120.500 -0.033 0.000 2.070 137 R HA -0.088 4.243 4.340 -0.014 0.000 0.232 137 R C 2.498 178.775 176.300 -0.038 0.000 1.138 137 R CA 1.390 57.471 56.100 -0.031 0.000 0.936 137 R CB -0.451 29.847 30.300 -0.003 0.000 0.839 137 R HN 0.482 nan 8.270 nan 0.000 0.429 138 A N 0.777 123.597 122.820 -0.001 0.000 1.940 138 A HA -0.187 4.125 4.320 -0.014 0.000 0.219 138 A C 2.111 179.739 177.584 0.074 0.000 1.176 138 A CA 1.486 53.567 52.037 0.073 0.000 0.631 138 A CB -0.558 18.478 19.000 0.061 0.000 0.814 138 A HN 0.326 nan 8.150 nan 0.000 0.446 139 I N -0.996 119.542 120.570 -0.053 0.000 2.163 139 I HA -0.244 3.917 4.170 -0.014 0.000 0.240 139 I C 2.524 178.507 176.117 -0.222 0.000 1.081 139 I CA 1.641 62.864 61.300 -0.130 0.000 1.353 139 I CB -0.491 37.384 38.000 -0.208 0.000 1.054 139 I HN 0.387 nan 8.210 nan 0.000 0.407 140 E N 0.857 120.859 120.200 -0.329 0.000 2.065 140 E HA -0.297 4.044 4.350 -0.014 0.000 0.201 140 E C 2.227 178.744 176.600 -0.139 0.000 1.016 140 E CA 1.729 57.963 56.400 -0.277 0.000 0.818 140 E CB -0.233 29.368 29.700 -0.164 0.000 0.749 140 E HN 0.403 nan 8.360 nan 0.000 0.453 141 L N 0.132 121.275 121.223 -0.135 0.000 1.956 141 L HA -0.278 4.054 4.340 -0.014 0.000 0.216 141 L C 1.979 178.719 176.870 -0.216 0.000 1.073 141 L CA 2.025 56.740 54.840 -0.207 0.000 0.762 141 L CB -0.226 41.637 42.059 -0.327 0.000 0.889 141 L HN 0.298 nan 8.230 nan 0.000 0.433 142 H N -0.723 118.317 119.070 -0.050 0.000 2.551 142 H HA 0.065 4.611 4.556 -0.016 0.000 0.266 142 H C 0.190 175.503 175.328 -0.026 0.000 0.964 142 H CA -0.028 56.001 56.048 -0.032 0.000 1.180 142 H CB 0.253 29.997 29.762 -0.032 0.000 1.408 142 H HN 0.297 nan 8.280 nan 0.000 0.563 143 Q N 0.566 120.401 119.800 0.058 0.000 2.431 143 Q HA -0.137 4.195 4.340 -0.014 0.000 0.344 143 Q C -2.457 173.579 176.000 0.061 0.000 1.384 143 Q CA 0.370 56.201 55.803 0.047 0.000 0.984 143 Q CB -1.334 27.433 28.738 0.049 0.000 1.204 143 Q HN 0.506 nan 8.270 nan 0.000 0.392 144 P HA 0.111 nan 4.420 nan 0.000 0.281 144 P C 0.626 177.952 177.300 0.043 0.000 1.249 144 P CA -0.345 62.780 63.100 0.042 0.000 0.810 144 P CB 0.973 32.684 31.700 0.017 0.000 1.008 145 K N 0.557 120.981 120.400 0.040 0.000 2.057 145 K HA -0.029 4.283 4.320 -0.014 0.000 0.206 145 K C -0.127 176.500 176.600 0.044 0.000 1.050 145 K CA 1.176 57.489 56.287 0.042 0.000 0.935 145 K CB -0.047 32.474 32.500 0.035 0.000 0.715 145 K HN 0.516 nan 8.250 nan 0.000 0.439 146 C N 0.356 119.679 119.300 0.039 0.000 2.712 146 C HA 0.474 4.926 4.460 -0.014 0.000 0.308 146 C C -1.062 173.950 174.990 0.036 0.000 1.201 146 C CA -1.385 57.660 59.018 0.045 0.000 1.554 146 C CB 1.289 29.065 27.740 0.061 0.000 2.117 146 C HN 0.345 nan 8.230 nan 0.000 0.480 147 L N 2.661 123.901 121.223 0.028 0.000 2.313 147 L HA 0.677 5.009 4.340 -0.014 0.000 0.283 147 L C -0.947 175.963 176.870 0.067 0.000 1.013 147 L CA -0.225 54.625 54.840 0.017 0.000 0.816 147 L CB 0.646 42.680 42.059 -0.042 0.000 1.236 147 L HN 0.662 nan 8.230 nan 0.000 0.419 148 F N 6.102 126.022 119.950 -0.050 0.000 2.404 148 F HA 0.641 5.159 4.527 -0.016 0.000 0.354 148 F C -1.260 174.514 175.800 -0.043 0.000 1.122 148 F CA -0.496 57.491 58.000 -0.022 0.000 1.080 148 F CB 0.814 39.817 39.000 0.006 0.000 1.131 148 F HN 0.381 nan 8.300 nan 0.000 0.471 149 L N 5.544 126.416 121.223 -0.585 0.000 2.365 149 L HA 0.395 4.726 4.340 -0.014 0.000 0.273 149 L C -0.124 176.370 176.870 -0.628 0.000 1.000 149 L CA -0.876 53.702 54.840 -0.435 0.000 0.819 149 L CB 2.267 44.195 42.059 -0.219 0.000 1.284 149 L HN 0.533 nan 8.230 nan 0.000 0.418 150 T N 1.088 115.507 114.554 -0.226 0.000 2.779 150 T HA 0.044 4.386 4.350 -0.014 0.000 0.296 150 T C 0.605 175.336 174.700 0.052 0.000 0.938 150 T CA -0.017 62.059 62.100 -0.040 0.000 1.119 150 T CB 0.781 69.784 68.868 0.224 0.000 0.891 150 T HN 0.485 nan 8.240 nan 0.000 0.526 151 H N 3.642 122.658 119.070 -0.091 0.000 2.266 151 H HA 0.262 4.809 4.556 -0.014 0.000 0.309 151 H C 1.313 176.661 175.328 0.034 0.000 1.054 151 H CA 1.500 57.546 56.048 -0.004 0.000 1.328 151 H CB -0.440 29.340 29.762 0.030 0.000 1.407 151 H HN 0.670 nan 8.280 nan 0.000 0.508 152 G N 0.524 109.256 108.800 -0.113 0.000 2.368 152 G HA2 0.279 4.230 3.960 -0.014 0.000 0.320 152 G HA3 0.279 4.230 3.960 -0.014 0.000 0.320 152 G C -1.174 173.737 174.900 0.017 0.000 1.158 152 G CA -0.494 44.532 45.100 -0.123 0.000 0.912 152 G HN 0.425 nan 8.290 nan 0.000 0.456 153 D N 1.685 122.141 120.400 0.095 0.000 2.329 153 D HA 0.194 4.826 4.640 -0.014 0.000 0.232 153 D C 1.380 177.815 176.300 0.225 0.000 1.088 153 D CA -0.387 53.753 54.000 0.234 0.000 0.835 153 D CB 1.568 42.501 40.800 0.221 0.000 1.078 153 D HN 0.303 nan 8.370 nan 0.000 0.495 154 S N 1.229 117.153 115.700 0.373 0.000 2.603 154 S HA -0.095 4.367 4.470 -0.014 0.000 0.220 154 S C 1.601 176.338 174.600 0.229 0.000 0.967 154 S CA 0.327 58.694 58.200 0.278 0.000 0.920 154 S CB -0.031 63.340 63.200 0.285 0.000 0.773 154 S HN 0.357 nan 8.310 nan 0.000 0.529 155 S N 1.471 117.279 115.700 0.181 0.000 2.501 155 S HA 0.083 4.544 4.470 -0.014 0.000 0.220 155 S C 1.649 176.133 174.600 -0.193 0.000 0.997 155 S CA 0.514 58.675 58.200 -0.067 0.000 0.919 155 S CB -0.271 62.779 63.200 -0.250 0.000 0.778 155 S HN 0.702 nan 8.310 nan 0.000 0.523 156 S N -0.645 114.981 115.700 -0.123 0.000 2.727 156 S HA 0.557 5.018 4.470 -0.014 0.000 0.249 156 S C 1.468 176.065 174.600 -0.005 0.000 1.079 156 S CA 0.460 58.518 58.200 -0.236 0.000 0.912 156 S CB -0.038 63.146 63.200 -0.026 0.000 0.861 156 S HN 1.472 nan 8.310 nan 0.000 0.484 157 G N 1.221 110.060 108.800 0.064 0.000 2.134 157 G HA2 -0.158 3.794 3.960 -0.014 0.000 0.209 157 G HA3 -0.158 3.794 3.960 -0.014 0.000 0.209 157 G C -0.356 174.613 174.900 0.116 0.000 0.993 157 G CA 0.110 45.270 45.100 0.100 0.000 0.669 157 G HN 0.733 nan 8.290 nan 0.000 0.519 158 L N 0.563 121.854 121.223 0.114 0.000 2.307 158 L HA 0.893 5.224 4.340 -0.014 0.000 0.282 158 L C -0.111 176.790 176.870 0.052 0.000 1.051 158 L CA -1.218 53.681 54.840 0.097 0.000 0.804 158 L CB 1.382 43.501 42.059 0.100 0.000 1.197 158 L HN 0.222 nan 8.230 nan 0.000 0.431 159 L N 4.229 125.473 121.223 0.035 0.000 2.313 159 L HA 0.521 4.853 4.340 -0.014 0.000 0.283 159 L C -0.745 176.135 176.870 0.018 0.000 1.013 159 L CA -0.248 54.579 54.840 -0.022 0.000 0.816 159 L CB 1.526 43.568 42.059 -0.029 0.000 1.236 159 L HN 0.767 nan 8.230 nan 0.000 0.419 160 Q N 6.699 126.530 119.800 0.052 0.000 2.331 160 Q HA 0.521 4.853 4.340 -0.014 0.000 0.257 160 Q C -2.499 173.589 176.000 0.147 0.000 0.957 160 Q CA -1.982 53.890 55.803 0.114 0.000 0.923 160 Q CB 1.360 30.198 28.738 0.168 0.000 1.212 160 Q HN 0.400 nan 8.270 nan 0.000 0.443 161 P HA 0.013 nan 4.420 nan 0.000 0.268 161 P C -0.443 176.775 177.300 -0.137 0.000 1.205 161 P CA 0.311 63.388 63.100 -0.039 0.000 0.771 161 P CB 0.676 32.348 31.700 -0.047 0.000 0.858 162 L N 0.454 121.447 121.223 -0.383 0.000 2.840 162 L HA 0.167 4.498 4.340 -0.014 0.000 0.249 162 L C 0.319 176.803 176.870 -0.643 0.000 1.119 162 L CA -0.021 54.539 54.840 -0.467 0.000 0.930 162 L CB -0.151 41.608 42.059 -0.499 0.000 1.295 162 L HN 0.285 nan 8.230 nan 0.000 0.534 163 E N 1.216 120.879 120.200 -0.895 0.000 2.652 163 E HA 0.183 4.524 4.350 -0.014 0.000 0.255 163 E C 1.201 177.608 176.600 -0.323 0.000 0.952 163 E CA 1.305 57.296 56.400 -0.681 0.000 0.947 163 E CB 0.007 29.408 29.700 -0.498 0.000 0.912 163 E HN 0.360 nan 8.360 nan 0.000 0.489 164 G N 1.455 110.124 108.800 -0.219 0.000 2.284 164 G HA2 -0.367 3.585 3.960 -0.014 0.000 0.247 164 G HA3 -0.367 3.585 3.960 -0.014 0.000 0.247 164 G C 1.148 175.984 174.900 -0.108 0.000 1.012 164 G CA 0.176 45.204 45.100 -0.120 0.000 0.618 164 G HN 0.403 nan 8.290 nan 0.000 0.521 165 V N 1.547 121.375 119.914 -0.143 0.000 2.343 165 V HA 0.032 4.143 4.120 -0.014 0.000 0.247 165 V C 3.072 179.078 176.094 -0.147 0.000 1.051 165 V CA 3.143 65.366 62.300 -0.127 0.000 1.036 165 V CB -1.172 30.569 31.823 -0.137 0.000 0.654 165 V HN 0.765 nan 8.190 nan 0.000 0.451 166 G N -1.277 107.425 108.800 -0.163 0.000 2.404 166 G HA2 -0.319 3.632 3.960 -0.014 0.000 0.215 166 G HA3 -0.319 3.632 3.960 -0.014 0.000 0.215 166 G C 1.516 176.207 174.900 -0.349 0.000 1.174 166 G CA 0.936 45.860 45.100 -0.294 0.000 0.780 166 G HN 0.512 nan 8.290 nan 0.000 0.537 167 Q N -0.117 119.620 119.800 -0.105 0.000 2.096 167 Q HA -0.159 4.173 4.340 -0.014 0.000 0.208 167 Q C 2.564 178.557 176.000 -0.012 0.000 0.993 167 Q CA 1.686 57.484 55.803 -0.007 0.000 0.862 167 Q CB -0.243 28.499 28.738 0.007 0.000 0.915 167 Q HN 0.594 nan 8.270 nan 0.000 0.416 168 I N -0.225 120.330 120.570 -0.025 0.000 2.179 168 I HA -0.355 3.807 4.170 -0.014 0.000 0.242 168 I C 2.559 178.732 176.117 0.093 0.000 1.088 168 I CA 0.830 62.162 61.300 0.053 0.000 1.357 168 I CB -0.449 37.572 38.000 0.035 0.000 1.051 168 I HN 0.400 nan 8.210 nan 0.000 0.409 169 C N 0.294 119.562 119.300 -0.055 0.000 2.401 169 C HA -0.213 4.239 4.460 -0.014 0.000 0.276 169 C C 2.829 177.832 174.990 0.022 0.000 1.233 169 C CA 0.876 59.855 59.018 -0.066 0.000 1.753 169 C CB -1.515 26.090 27.740 -0.225 0.000 2.029 169 C HN 0.505 nan 8.230 nan 0.000 0.478 170 H N 0.226 119.326 119.070 0.049 0.000 2.395 170 H HA -0.071 4.478 4.556 -0.013 0.000 0.299 170 H C 2.273 177.597 175.328 -0.007 0.000 1.070 170 H CA 1.157 57.217 56.048 0.021 0.000 1.356 170 H CB -0.717 29.049 29.762 0.007 0.000 1.401 170 H HN 0.640 nan 8.280 nan 0.000 0.524 171 Q N -0.019 119.826 119.800 0.075 0.000 2.248 171 Q HA -0.138 4.193 4.340 -0.014 0.000 0.208 171 Q C 0.649 176.480 176.000 -0.281 0.000 0.984 171 Q CA 1.066 56.799 55.803 -0.115 0.000 0.875 171 Q CB 0.087 28.721 28.738 -0.174 0.000 0.910 171 Q HN 0.654 nan 8.270 nan 0.000 0.433 172 H N -0.629 118.466 119.070 0.042 0.000 2.486 172 H HA 0.098 4.646 4.556 -0.013 0.000 0.284 172 H C -0.379 174.974 175.328 0.041 0.000 1.103 172 H CA -0.072 55.995 56.048 0.032 0.000 1.089 172 H CB 0.592 30.366 29.762 0.019 0.000 1.603 172 H HN 0.216 nan 8.280 nan 0.000 0.557 173 D N 0.805 121.280 120.400 0.124 0.000 2.837 173 D HA -0.185 4.447 4.640 -0.014 0.000 0.230 173 D C -0.254 176.117 176.300 0.117 0.000 1.152 173 D CA 0.477 54.540 54.000 0.105 0.000 0.736 173 D CB -1.284 39.558 40.800 0.071 0.000 1.084 173 D HN 0.349 nan 8.370 nan 0.000 0.429 174 C N 0.842 120.227 119.300 0.143 0.000 2.382 174 C HA 0.637 5.089 4.460 -0.014 0.000 0.327 174 C C 0.356 175.413 174.990 0.111 0.000 1.250 174 C CA -0.821 58.258 59.018 0.101 0.000 1.707 174 C CB 0.696 28.476 27.740 0.067 0.000 2.272 174 C HN 0.242 nan 8.230 nan 0.000 0.506 175 L N 5.386 126.662 121.223 0.089 0.000 2.349 175 L HA 0.370 4.701 4.340 -0.014 0.000 0.275 175 L C -0.075 176.812 176.870 0.029 0.000 1.115 175 L CA -0.497 54.399 54.840 0.094 0.000 0.820 175 L CB 0.959 43.065 42.059 0.078 0.000 1.135 175 L HN 0.532 nan 8.230 nan 0.000 0.445 176 L N 5.832 127.054 121.223 -0.002 0.000 2.261 176 L HA 0.443 4.774 4.340 -0.014 0.000 0.289 176 L C -0.400 176.458 176.870 -0.020 0.000 1.059 176 L CA -0.168 54.644 54.840 -0.048 0.000 0.816 176 L CB 0.979 42.968 42.059 -0.116 0.000 1.191 176 L HN 0.467 nan 8.230 nan 0.000 0.431 177 I N 5.707 126.265 120.570 -0.020 0.000 2.354 177 I HA 0.674 4.836 4.170 -0.014 0.000 0.292 177 I C -1.191 174.812 176.117 -0.191 0.000 0.989 177 I CA -0.171 61.117 61.300 -0.021 0.000 1.188 177 I CB 1.702 39.767 38.000 0.109 0.000 1.342 177 I HN 0.291 nan 8.210 nan 0.000 0.457 178 V N 6.413 126.203 119.914 -0.207 0.000 2.604 178 V HA 0.391 4.503 4.120 -0.014 0.000 0.305 178 V C -0.666 175.134 176.094 -0.490 0.000 1.043 178 V CA -0.565 61.535 62.300 -0.334 0.000 0.888 178 V CB 1.640 33.392 31.823 -0.119 0.000 0.995 178 V HN 0.787 nan 8.190 nan 0.000 0.429 179 D N 4.070 124.091 120.400 -0.632 0.000 2.456 179 D HA 0.410 5.041 4.640 -0.014 0.000 0.219 179 D C 0.387 176.370 176.300 -0.528 0.000 1.126 179 D CA -0.301 53.206 54.000 -0.821 0.000 0.890 179 D CB 1.710 42.255 40.800 -0.426 0.000 1.025 179 D HN 0.641 nan 8.370 nan 0.000 0.511 180 A N 3.759 126.228 122.820 -0.586 0.000 2.577 180 A HA 0.206 4.517 4.320 -0.014 0.000 0.280 180 A C 1.744 179.133 177.584 -0.325 0.000 1.331 180 A CA -0.288 51.530 52.037 -0.364 0.000 0.935 180 A CB 0.018 18.678 19.000 -0.567 0.000 1.082 180 A HN 0.456 nan 8.150 nan 0.000 0.525 181 V N -0.312 119.374 119.914 -0.379 0.000 2.343 181 V HA -0.249 3.862 4.120 -0.014 0.000 0.247 181 V C 2.769 178.733 176.094 -0.215 0.000 1.051 181 V CA 2.425 64.553 62.300 -0.287 0.000 1.036 181 V CB -0.612 31.012 31.823 -0.333 0.000 0.654 181 V HN 0.638 nan 8.190 nan 0.000 0.451 182 A N -0.269 122.426 122.820 -0.207 0.000 2.195 182 A HA 0.048 4.360 4.320 -0.014 0.000 0.210 182 A C 2.315 179.834 177.584 -0.107 0.000 1.165 182 A CA 1.072 53.030 52.037 -0.132 0.000 0.806 182 A CB -0.153 18.791 19.000 -0.093 0.000 0.847 182 A HN 0.619 nan 8.150 nan 0.000 0.482 183 S N -0.812 114.816 115.700 -0.119 0.000 2.460 183 S HA 0.202 4.663 4.470 -0.014 0.000 0.226 183 S C 0.581 175.143 174.600 -0.063 0.000 1.057 183 S CA -0.219 57.925 58.200 -0.093 0.000 0.948 183 S CB -0.712 62.428 63.200 -0.100 0.000 0.822 183 S HN 0.262 nan 8.310 nan 0.000 0.512 184 L N 2.538 123.687 121.223 -0.123 0.000 2.559 184 L HA 0.115 4.447 4.340 -0.014 0.000 0.282 184 L C 0.688 177.477 176.870 -0.134 0.000 1.232 184 L CA 0.660 55.397 54.840 -0.172 0.000 0.885 184 L CB -0.400 41.497 42.059 -0.271 0.000 1.131 184 L HN 0.701 nan 8.230 nan 0.000 0.498 185 C N 1.890 121.114 119.300 -0.127 0.000 4.784 185 C HA -0.183 4.269 4.460 -0.014 0.000 0.261 185 C C 1.653 176.603 174.990 -0.067 0.000 1.492 185 C CA 0.758 59.710 59.018 -0.111 0.000 1.622 185 C CB -2.538 25.132 27.740 -0.117 0.000 1.855 185 C HN 1.116 nan 8.230 nan 0.000 0.662 186 G N -1.074 107.696 108.800 -0.049 0.000 2.743 186 G HA2 0.449 4.401 3.960 -0.014 0.000 0.206 186 G HA3 0.449 4.401 3.960 -0.014 0.000 0.206 186 G C 0.290 175.189 174.900 -0.002 0.000 1.115 186 G CA 1.140 46.222 45.100 -0.030 0.000 0.782 186 G HN 1.438 nan 8.290 nan 0.000 0.524 187 V N -3.574 116.357 119.914 0.028 0.000 3.159 187 V HA 0.707 4.819 4.120 -0.014 0.000 0.308 187 V C -3.039 173.111 176.094 0.094 0.000 1.190 187 V CA -2.897 59.451 62.300 0.080 0.000 1.037 187 V CB 1.666 33.563 31.823 0.123 0.000 1.060 187 V HN -0.101 nan 8.190 nan 0.000 0.437 188 P HA 0.291 nan 4.420 nan 0.000 0.265 188 P C -1.275 176.000 177.300 -0.043 0.000 1.187 188 P CA 0.637 63.714 63.100 -0.039 0.000 0.766 188 P CB -0.044 31.757 31.700 0.169 0.000 0.820 189 F N 3.362 122.844 119.950 -0.781 0.000 2.596 189 F HA 0.483 5.001 4.527 -0.015 0.000 0.311 189 F C -1.635 173.305 175.800 -1.434 0.000 1.116 189 F CA -0.618 56.864 58.000 -0.864 0.000 0.957 189 F CB 1.433 40.239 39.000 -0.324 0.000 1.250 189 F HN 0.219 nan 8.300 nan 0.000 0.444 190 Y N 7.301 126.437 120.300 -1.940 0.000 2.475 190 Y HA 0.257 4.798 4.550 -0.015 0.000 0.343 190 Y C 0.833 176.014 175.900 -1.199 0.000 1.068 190 Y CA -0.714 56.609 58.100 -1.295 0.000 1.307 190 Y CB 1.532 39.226 38.460 -1.276 0.000 1.097 190 Y HN 0.732 nan 8.280 nan 0.000 0.530 191 M N 0.636 119.910 119.600 -0.543 0.000 2.073 191 M HA -0.237 4.234 4.480 -0.014 0.000 0.258 191 M C 0.754 176.959 176.300 -0.158 0.000 1.070 191 M CA 2.256 57.399 55.300 -0.263 0.000 1.103 191 M CB 0.137 32.769 32.600 0.053 0.000 1.321 191 M HN 0.640 nan 8.290 nan 0.000 0.405 192 D N 0.083 120.419 120.400 -0.107 0.000 2.091 192 D HA -0.111 4.520 4.640 -0.014 0.000 0.199 192 D C 1.916 178.195 176.300 -0.035 0.000 0.980 192 D CA 1.225 55.199 54.000 -0.043 0.000 0.831 192 D CB -0.303 40.484 40.800 -0.022 0.000 0.987 192 D HN 0.340 nan 8.370 nan 0.000 0.460 193 K N -0.104 120.237 120.400 -0.099 0.000 2.127 193 K HA -0.166 4.146 4.320 -0.014 0.000 0.208 193 K C 1.433 178.116 176.600 0.139 0.000 1.047 193 K CA 1.001 57.251 56.287 -0.061 0.000 0.927 193 K CB -0.126 32.241 32.500 -0.221 0.000 0.716 193 K HN 0.271 nan 8.250 nan 0.000 0.450 194 W N 0.462 121.701 121.300 -0.101 0.000 3.345 194 W HA 0.100 4.753 4.660 -0.012 0.000 0.282 194 W C 0.819 177.281 176.519 -0.094 0.000 1.302 194 W CA 0.595 57.862 57.345 -0.129 0.000 1.724 194 W CB -0.933 28.388 29.460 -0.232 0.000 1.104 194 W HN 0.271 nan 8.180 nan 0.000 0.694 195 E N 0.186 120.481 120.200 0.159 0.000 2.476 195 E HA -0.270 4.071 4.350 -0.014 0.000 0.251 195 E C -0.137 176.562 176.600 0.165 0.000 1.130 195 E CA 1.249 57.761 56.400 0.187 0.000 0.736 195 E CB -2.466 nan 29.700 nan 0.000 1.298 195 E HN 0.371 nan 8.360 nan 0.000 0.400 196 I N 0.808 121.433 120.570 0.092 0.000 2.395 196 I HA 0.219 4.380 4.170 -0.014 0.000 0.289 196 I C 1.160 177.314 176.117 0.061 0.000 1.023 196 I CA -0.270 61.062 61.300 0.053 0.000 1.350 196 I CB 1.394 39.415 38.000 0.036 0.000 1.409 196 I HN 0.252 nan 8.210 nan 0.000 0.507 197 D N 5.265 125.704 120.400 0.065 0.000 2.327 197 D HA 0.178 4.810 4.640 -0.014 0.000 0.205 197 D C 0.347 176.648 176.300 0.003 0.000 0.989 197 D CA 0.556 54.592 54.000 0.059 0.000 0.873 197 D CB 0.759 41.620 40.800 0.103 0.000 0.955 197 D HN 0.565 nan 8.370 nan 0.000 0.515 198 A N 0.854 123.662 122.820 -0.020 0.000 2.480 198 A HA 0.505 4.816 4.320 -0.014 0.000 0.289 198 A C -1.340 176.200 177.584 -0.073 0.000 1.044 198 A CA -0.502 51.510 52.037 -0.042 0.000 0.761 198 A CB 1.799 20.803 19.000 0.007 0.000 1.289 198 A HN -0.046 nan 8.150 nan 0.000 0.401 199 V N 3.353 123.162 119.914 -0.175 0.000 3.114 199 V HA 0.948 5.059 4.120 -0.014 0.000 0.308 199 V C -1.893 174.070 176.094 -0.219 0.000 1.168 199 V CA -0.730 61.396 62.300 -0.289 0.000 1.015 199 V CB 2.489 34.019 31.823 -0.488 0.000 1.050 199 V HN 1.500 nan 8.190 nan 0.000 0.433 200 Y N 1.146 121.297 120.300 -0.249 0.000 2.571 200 Y HA 0.888 5.430 4.550 -0.014 0.000 0.341 200 Y C -0.441 175.448 175.900 -0.018 0.000 1.076 200 Y CA -0.614 57.425 58.100 -0.101 0.000 1.029 200 Y CB 1.529 39.927 38.460 -0.103 0.000 1.308 200 Y HN 0.617 nan 8.280 nan 0.000 0.461 201 T N 0.020 114.673 114.554 0.165 0.000 2.905 201 T HA 0.797 5.139 4.350 -0.014 0.000 0.283 201 T C -0.065 174.652 174.700 0.027 0.000 1.031 201 T CA -0.640 61.453 62.100 -0.012 0.000 1.002 201 T CB 1.522 70.349 68.868 -0.068 0.000 1.200 201 T HN 1.095 nan 8.240 nan 0.000 0.560 202 G N -0.860 107.911 108.800 -0.048 0.000 2.379 202 G HA2 0.543 4.495 3.960 -0.014 0.000 0.327 202 G HA3 0.543 4.495 3.960 -0.014 0.000 0.327 202 G C 0.832 175.711 174.900 -0.035 0.000 1.145 202 G CA -0.345 44.736 45.100 -0.032 0.000 0.905 202 G HN 0.870 nan 8.290 nan 0.000 0.466 203 A N 1.690 124.505 122.820 -0.009 0.000 1.877 203 A HA -0.009 4.302 4.320 -0.014 0.000 0.216 203 A C 1.790 179.371 177.584 -0.005 0.000 1.186 203 A CA 1.528 53.561 52.037 -0.006 0.000 0.620 203 A CB -0.425 18.587 19.000 0.021 0.000 0.822 203 A HN 0.729 nan 8.150 nan 0.000 0.443 207 L N 2.476 123.667 121.223 -0.054 0.000 2.151 207 L HA 0.016 4.348 4.340 -0.014 0.000 0.215 207 L C 1.856 178.714 176.870 -0.019 0.000 1.084 207 L CA 2.668 57.481 54.840 -0.045 0.000 0.764 207 L CB -1.403 40.623 42.059 -0.056 0.000 0.891 207 L HN 0.899 nan 8.230 nan 0.000 0.435 208 G N -1.353 107.441 108.800 -0.010 0.000 2.295 208 G HA2 -0.133 3.819 3.960 -0.014 0.000 0.287 208 G HA3 -0.133 3.819 3.960 -0.014 0.000 0.287 208 G C 0.365 175.273 174.900 0.014 0.000 1.055 208 G CA 0.476 45.580 45.100 0.006 0.000 0.922 208 G HN 0.813 nan 8.290 nan 0.000 0.503 209 A N 0.211 123.039 122.820 0.014 0.000 2.311 209 A HA 0.971 5.282 4.320 -0.014 0.000 0.334 209 A C -1.854 175.751 177.584 0.034 0.000 1.139 209 A CA -1.612 50.441 52.037 0.026 0.000 0.830 209 A CB 1.657 20.670 19.000 0.021 0.000 1.234 209 A HN 0.225 nan 8.150 nan 0.000 0.483 210 P HA 0.253 nan 4.420 nan 0.000 0.275 210 P C -2.688 174.643 177.300 0.053 0.000 1.227 210 P CA -1.070 62.060 63.100 0.050 0.000 0.781 210 P CB 0.108 31.841 31.700 0.056 0.000 0.906 211 P HA 0.132 nan 4.420 nan 0.000 0.272 211 P C 0.721 178.065 177.300 0.072 0.000 1.223 211 P CA 0.499 63.636 63.100 0.062 0.000 0.784 211 P CB 0.342 32.083 31.700 0.068 0.000 0.923 212 G N 0.776 109.624 108.800 0.081 0.000 2.425 212 G HA2 -0.094 3.858 3.960 -0.014 0.000 0.177 212 G HA3 -0.094 3.858 3.960 -0.014 0.000 0.177 212 G C -0.325 174.643 174.900 0.114 0.000 0.999 212 G CA -0.208 44.952 45.100 0.099 0.000 0.723 212 G HN 0.593 nan 8.290 nan 0.000 0.491 213 I N 1.504 122.131 120.570 0.096 0.000 2.619 213 I HA 0.640 4.802 4.170 -0.014 0.000 0.292 213 I C -1.228 174.928 176.117 0.066 0.000 1.100 213 I CA -0.605 60.756 61.300 0.103 0.000 1.043 213 I CB 2.286 40.357 38.000 0.119 0.000 1.239 213 I HN -0.034 nan 8.210 nan 0.000 0.420 214 T N 7.648 122.229 114.554 0.046 0.000 2.864 214 T HA 0.420 4.762 4.350 -0.014 0.000 0.299 214 T C -2.644 172.055 174.700 -0.001 0.000 1.011 214 T CA -1.101 61.014 62.100 0.025 0.000 0.975 214 T CB 1.542 70.414 68.868 0.008 0.000 0.962 214 T HN 0.300 nan 8.240 nan 0.000 0.448 215 P HA 0.430 nan 4.420 nan 0.000 0.268 215 P C -0.660 176.755 177.300 0.191 0.000 1.205 215 P CA -0.196 62.927 63.100 0.039 0.000 0.771 215 P CB 0.608 32.300 31.700 -0.012 0.000 0.858 216 I N 1.301 121.950 120.570 0.133 0.000 2.894 216 I HA 0.480 4.641 4.170 -0.014 0.000 0.302 216 I C -0.685 175.406 176.117 -0.043 0.000 1.188 216 I CA -0.343 60.972 61.300 0.025 0.000 1.014 216 I CB 2.314 40.267 38.000 -0.079 0.000 1.242 216 I HN 0.164 nan 8.210 nan 0.000 0.430 217 S N 5.260 120.822 115.700 -0.230 0.000 2.603 217 S HA 0.682 5.144 4.470 -0.014 0.000 0.274 217 S C -1.213 173.286 174.600 -0.168 0.000 1.168 217 S CA -0.541 57.535 58.200 -0.206 0.000 0.963 217 S CB 0.981 64.001 63.200 -0.298 0.000 1.078 217 S HN 0.470 nan 8.310 nan 0.000 0.477 218 I N 2.028 122.548 120.570 -0.083 0.000 2.603 218 I HA 0.819 4.980 4.170 -0.014 0.000 0.300 218 I C 0.152 176.258 176.117 -0.017 0.000 1.017 218 I CA -0.733 60.541 61.300 -0.045 0.000 1.098 218 I CB 2.178 40.167 38.000 -0.018 0.000 1.279 218 I HN 0.572 nan 8.210 nan 0.000 0.437 219 S N 3.147 118.843 115.700 -0.008 0.000 2.632 219 S HA 0.472 4.934 4.470 -0.014 0.000 0.267 219 S C -1.876 172.727 174.600 0.004 0.000 1.276 219 S CA -1.002 57.198 58.200 -0.000 0.000 0.998 219 S CB 0.922 64.125 63.200 0.005 0.000 0.953 219 S HN 0.615 nan 8.310 nan 0.000 0.547 220 P HA -0.121 nan 4.420 nan 0.000 0.217 220 P C 1.389 178.679 177.300 -0.018 0.000 1.148 220 P CA 1.190 64.288 63.100 -0.002 0.000 0.828 220 P CB 0.065 31.759 31.700 -0.009 0.000 0.783 221 K N -0.129 120.252 120.400 -0.031 0.000 2.002 221 K HA -0.141 4.171 4.320 -0.014 0.000 0.209 221 K C 2.020 178.612 176.600 -0.013 0.000 1.048 221 K CA 1.637 57.901 56.287 -0.038 0.000 0.930 221 K CB -0.658 31.797 32.500 -0.076 0.000 0.714 221 K HN -0.028 nan 8.250 nan 0.000 0.438 222 A N 1.488 124.309 122.820 0.002 0.000 1.908 222 A HA -0.175 4.137 4.320 -0.014 0.000 0.218 222 A C 2.053 179.636 177.584 -0.003 0.000 1.181 222 A CA 1.414 53.456 52.037 0.008 0.000 0.627 222 A CB -0.652 18.356 19.000 0.013 0.000 0.818 222 A HN 0.404 nan 8.150 nan 0.000 0.445 223 L N 0.460 121.682 121.223 -0.002 0.000 2.012 223 L HA -0.185 4.146 4.340 -0.014 0.000 0.210 223 L C 1.940 178.786 176.870 -0.040 0.000 1.073 223 L CA 2.885 57.718 54.840 -0.011 0.000 0.748 223 L CB -0.842 41.224 42.059 0.013 0.000 0.891 223 L HN 0.502 nan 8.230 nan 0.000 0.431 224 D N -1.374 119.006 120.400 -0.035 0.000 2.144 224 D HA -0.164 4.467 4.640 -0.014 0.000 0.199 224 D C 2.118 178.399 176.300 -0.032 0.000 0.984 224 D CA 1.276 55.252 54.000 -0.040 0.000 0.834 224 D CB 0.044 40.824 40.800 -0.034 0.000 0.955 224 D HN 0.214 nan 8.370 nan 0.000 0.465 225 V N 0.601 120.503 119.914 -0.021 0.000 2.332 225 V HA -0.248 3.863 4.120 -0.014 0.000 0.248 225 V C 2.501 178.583 176.094 -0.019 0.000 1.055 225 V CA 1.496 63.788 62.300 -0.013 0.000 1.038 225 V CB -0.441 31.382 31.823 -0.000 0.000 0.651 225 V HN 0.332 nan 8.190 nan 0.000 0.450 226 I N -0.531 120.023 120.570 -0.027 0.000 2.179 226 I HA -0.201 3.961 4.170 -0.014 0.000 0.242 226 I C 2.704 178.793 176.117 -0.046 0.000 1.088 226 I CA 1.363 62.643 61.300 -0.034 0.000 1.357 226 I CB -0.548 37.431 38.000 -0.035 0.000 1.051 226 I HN 0.214 nan 8.210 nan 0.000 0.409 227 R N 1.039 121.501 120.500 -0.064 0.000 2.159 227 R HA -0.145 4.187 4.340 -0.014 0.000 0.237 227 R C 1.124 177.396 176.300 -0.046 0.000 1.131 227 R CA 1.382 57.438 56.100 -0.074 0.000 0.982 227 R CB -0.860 29.383 30.300 -0.094 0.000 0.868 227 R HN 0.532 nan 8.270 nan 0.000 0.453 228 N N 0.477 119.156 118.700 -0.034 0.000 2.230 228 N HA 0.018 4.750 4.740 -0.014 0.000 0.202 228 N C -0.421 175.081 175.510 -0.013 0.000 1.119 228 N CA -0.272 52.765 53.050 -0.022 0.000 0.851 228 N CB 0.374 38.850 38.487 -0.018 0.000 0.990 228 N HN 0.185 nan 8.380 nan 0.000 0.497 229 R N 0.213 120.705 120.500 -0.013 0.000 2.734 229 R HA 0.149 4.481 4.340 -0.014 0.000 0.266 229 R C 0.719 177.019 176.300 -0.001 0.000 1.044 229 R CA -0.217 55.880 56.100 -0.005 0.000 1.128 229 R CB 0.742 31.039 30.300 -0.006 0.000 1.010 229 R HN 0.000 nan 8.270 nan 0.000 0.461 230 R N 0.352 120.855 120.500 0.005 0.000 2.119 230 R HA -0.022 4.309 4.340 -0.014 0.000 0.222 230 R C 0.134 176.441 176.300 0.012 0.000 1.088 230 R CA 1.604 57.709 56.100 0.008 0.000 0.984 230 R CB 0.223 30.529 30.300 0.011 0.000 0.884 230 R HN 0.935 nan 8.270 nan 0.000 0.447 231 T N -2.187 112.376 114.554 0.014 0.000 2.907 231 T HA 0.456 4.798 4.350 -0.014 0.000 0.292 231 T C -0.605 174.107 174.700 0.020 0.000 1.043 231 T CA -1.073 61.039 62.100 0.020 0.000 1.003 231 T CB 2.198 71.081 68.868 0.025 0.000 1.084 231 T HN -0.134 nan 8.240 nan 0.000 0.483 232 K N 1.947 122.364 120.400 0.029 0.000 2.436 232 K HA 0.294 4.606 4.320 -0.014 0.000 0.275 232 K C 0.922 177.542 176.600 0.034 0.000 0.999 232 K CA -0.227 56.081 56.287 0.035 0.000 0.980 232 K CB 0.372 32.904 32.500 0.054 0.000 0.919 232 K HN 0.834 nan 8.250 nan 0.000 0.484 233 S N 1.986 117.701 115.700 0.025 0.000 2.573 233 S HA 0.031 4.493 4.470 -0.014 0.000 0.277 233 S C 0.811 175.440 174.600 0.048 0.000 1.346 233 S CA -0.362 57.848 58.200 0.016 0.000 1.034 233 S CB 1.130 64.330 63.200 0.000 0.000 0.879 233 S HN 0.542 nan 8.310 nan 0.000 0.528 234 K N 0.476 120.910 120.400 0.057 0.000 2.211 234 K HA 0.100 4.411 4.320 -0.014 0.000 0.203 234 K C -0.190 176.470 176.600 0.099 0.000 1.050 234 K CA 0.744 57.099 56.287 0.115 0.000 0.945 234 K CB -0.040 32.596 32.500 0.226 0.000 0.732 234 K HN 0.525 nan 8.250 nan 0.000 0.451 235 V N 1.898 121.846 119.914 0.057 0.000 2.304 235 V HA 0.093 4.205 4.120 -0.014 0.000 0.278 235 V C 0.263 176.318 176.094 -0.064 0.000 1.018 235 V CA -0.642 61.600 62.300 -0.097 0.000 0.814 235 V CB 0.844 32.407 31.823 -0.433 0.000 1.021 235 V HN 0.149 nan 8.190 nan 0.000 0.440 236 F N 4.810 124.711 119.950 -0.082 0.000 2.087 236 F HA -0.297 4.222 4.527 -0.014 0.000 0.299 236 F C 1.954 177.818 175.800 0.106 0.000 1.100 236 F CA 2.449 60.463 58.000 0.023 0.000 1.226 236 F CB -0.129 38.883 39.000 0.019 0.000 0.983 236 F HN 0.570 nan 8.300 nan 0.000 0.479 237 Y N 0.023 120.302 120.300 -0.035 0.000 2.241 237 Y HA -0.259 4.282 4.550 -0.014 0.000 0.286 237 Y C 0.990 176.864 175.900 -0.043 0.000 1.166 237 Y CA 2.151 60.146 58.100 -0.175 0.000 1.203 237 Y CB -0.638 37.573 38.460 -0.415 0.000 0.977 237 Y HN 0.325 nan 8.280 nan 0.000 0.529 238 W N -0.611 120.715 121.300 0.043 0.000 2.300 238 W HA 0.324 4.976 4.660 -0.013 0.000 0.366 238 W C -0.557 175.900 176.519 -0.103 0.000 0.913 238 W CA -1.401 55.893 57.345 -0.085 0.000 2.200 238 W CB -1.085 28.342 29.460 -0.055 0.000 1.182 238 W HN -0.221 nan 8.180 nan 0.000 0.586 239 D N 2.115 122.528 120.400 0.022 0.000 2.451 239 D HA -0.079 4.553 4.640 -0.014 0.000 0.254 239 D C 0.820 177.061 176.300 -0.098 0.000 1.204 239 D CA 0.448 54.419 54.000 -0.049 0.000 0.896 239 D CB 1.183 41.886 40.800 -0.161 0.000 1.136 239 D HN 0.096 nan 8.370 nan 0.000 0.499 240 L N 4.651 125.861 121.223 -0.021 0.000 2.395 240 L HA -0.000 4.331 4.340 -0.014 0.000 0.218 240 L C 2.140 179.058 176.870 0.080 0.000 1.130 240 L CA 0.689 55.532 54.840 0.005 0.000 0.826 240 L CB -0.471 41.601 42.059 0.021 0.000 0.941 240 L HN 0.565 nan 8.230 nan 0.000 0.451 241 L N -1.714 119.523 121.223 0.023 0.000 2.056 241 L HA -0.186 4.145 4.340 -0.014 0.000 0.207 241 L C 2.255 179.177 176.870 0.086 0.000 1.078 241 L CA 1.077 55.945 54.840 0.046 0.000 0.749 241 L CB -0.457 41.556 42.059 -0.077 0.000 0.901 241 L HN 0.223 nan 8.230 nan 0.000 0.433 242 L N -0.882 120.266 121.223 -0.124 0.000 2.095 242 L HA -0.162 4.169 4.340 -0.014 0.000 0.204 242 L C 2.497 179.138 176.870 -0.381 0.000 1.080 242 L CA 0.538 55.207 54.840 -0.286 0.000 0.759 242 L CB -0.352 41.362 42.059 -0.575 0.000 0.914 242 L HN 0.215 nan 8.230 nan 0.000 0.439 243 L N 0.359 121.329 121.223 -0.422 0.000 2.044 243 L HA 0.007 4.339 4.340 -0.014 0.000 0.205 243 L C 2.407 179.327 176.870 0.084 0.000 1.075 243 L CA 1.956 56.686 54.840 -0.183 0.000 0.747 243 L CB -1.008 40.979 42.059 -0.120 0.000 0.903 243 L HN 0.119 nan 8.230 nan 0.000 0.435 244 G N -0.295 108.512 108.800 0.011 0.000 2.450 244 G HA2 -0.383 3.569 3.960 -0.014 0.000 0.220 244 G HA3 -0.383 3.569 3.960 -0.014 0.000 0.220 244 G C 1.533 176.234 174.900 -0.332 0.000 1.130 244 G CA 0.889 45.855 45.100 -0.223 0.000 0.760 244 G HN 0.556 nan 8.290 nan 0.000 0.557 245 N N -0.005 118.716 118.700 0.036 0.000 2.043 245 N HA -0.207 4.525 4.740 -0.014 0.000 0.193 245 N C 2.037 177.571 175.510 0.040 0.000 1.037 245 N CA 1.550 54.664 53.050 0.108 0.000 0.851 245 N CB -0.428 38.188 38.487 0.215 0.000 1.027 245 N HN 0.380 nan 8.380 nan 0.000 0.422 246 Y N -0.153 120.141 120.300 -0.009 0.000 2.274 246 Y HA -0.109 4.432 4.550 -0.014 0.000 0.290 246 Y C 1.390 177.186 175.900 -0.174 0.000 1.145 246 Y CA 1.375 59.435 58.100 -0.067 0.000 1.203 246 Y CB -0.645 37.795 38.460 -0.034 0.000 0.984 246 Y HN 0.112 nan 8.280 nan 0.000 0.533 247 W N 0.696 121.834 121.300 -0.270 0.000 3.077 247 W HA 0.259 4.911 4.660 -0.013 0.000 0.245 247 W C 1.586 177.882 176.519 -0.372 0.000 1.316 247 W CA 1.208 58.358 57.345 -0.325 0.000 1.537 247 W CB -0.376 28.976 29.460 -0.180 0.000 1.131 247 W HN 0.238 nan 8.180 nan 0.000 0.695 248 G N -0.363 108.289 108.800 -0.246 0.000 2.272 248 G HA2 -0.319 3.633 3.960 -0.014 0.000 0.280 248 G HA3 -0.319 3.633 3.960 -0.014 0.000 0.280 248 G C 0.473 175.241 174.900 -0.220 0.000 1.067 248 G CA 0.141 45.086 45.100 -0.258 0.000 0.902 248 G HN 0.334 nan 8.290 nan 0.000 0.500 249 C N -1.031 118.035 119.300 -0.390 0.000 2.634 249 C HA 0.427 4.879 4.460 -0.014 0.000 0.268 249 C C 1.129 175.906 174.990 -0.355 0.000 1.322 249 C CA 0.219 58.951 59.018 -0.476 0.000 1.737 249 C CB -0.911 26.353 27.740 -0.793 0.000 1.976 249 C HN 0.582 nan 8.230 nan 0.000 0.547 250 Y N -0.245 120.050 120.300 -0.008 0.000 2.630 250 Y HA 0.333 4.875 4.550 -0.014 0.000 0.337 250 Y C 0.151 176.043 175.900 -0.014 0.000 1.051 250 Y CA -1.170 56.924 58.100 -0.009 0.000 1.121 250 Y CB 0.512 38.968 38.460 -0.007 0.000 1.299 250 Y HN -0.113 nan 8.280 nan 0.000 0.498 251 D N 2.309 122.811 120.400 0.171 0.000 2.801 251 D HA 0.117 4.749 4.640 -0.014 0.000 0.232 251 D C -0.798 175.549 176.300 0.079 0.000 1.128 251 D CA 0.430 54.480 54.000 0.084 0.000 1.003 251 D CB -0.284 40.549 40.800 0.056 0.000 1.110 251 D HN 0.595 nan 8.370 nan 0.000 0.477 252 E N 0.916 121.171 120.200 0.090 0.000 2.356 252 E HA 0.341 4.682 4.350 -0.014 0.000 0.275 252 E C -2.476 174.160 176.600 0.060 0.000 0.904 252 E CA -1.858 54.593 56.400 0.084 0.000 0.757 252 E CB 2.119 31.895 29.700 0.127 0.000 1.232 252 E HN -0.027 nan 8.360 nan 0.000 0.442 253 P HA 0.076 nan 4.420 nan 0.000 0.271 253 P C -0.965 176.397 177.300 0.104 0.000 1.216 253 P CA -0.225 62.914 63.100 0.065 0.000 0.771 253 P CB 0.640 32.384 31.700 0.074 0.000 0.864 254 K N 3.188 123.646 120.400 0.096 0.000 2.447 254 K HA 0.142 4.453 4.320 -0.014 0.000 0.281 254 K C 0.554 177.425 176.600 0.452 0.000 1.031 254 K CA 0.200 56.591 56.287 0.175 0.000 1.019 254 K CB 0.421 32.890 32.500 -0.052 0.000 0.918 254 K HN 0.368 nan 8.250 nan 0.000 0.476 255 R N 2.033 122.804 120.500 0.451 0.000 2.637 255 R HA 0.149 4.480 4.340 -0.014 0.000 0.291 255 R C -0.821 175.865 176.300 0.643 0.000 0.963 255 R CA -1.047 55.359 56.100 0.510 0.000 0.901 255 R CB 0.903 31.391 30.300 0.312 0.000 1.160 255 R HN 0.483 nan 8.270 nan 0.000 0.457 256 Y N 3.186 123.846 120.300 0.600 0.000 2.805 256 Y HA -0.180 4.361 4.550 -0.014 0.000 0.331 256 Y C 0.588 176.648 175.900 0.267 0.000 1.241 256 Y CA 1.172 59.505 58.100 0.389 0.000 1.546 256 Y CB 0.124 38.781 38.460 0.327 0.000 1.248 256 Y HN 0.623 nan 8.280 nan 0.000 0.559 257 H N 5.158 123.802 119.070 -0.710 0.000 2.247 257 H HA 0.122 4.670 4.556 -0.014 0.000 0.267 257 H C -0.446 174.447 175.328 -0.725 0.000 0.952 257 H CA 0.795 56.537 56.048 -0.509 0.000 1.250 257 H CB 0.584 30.214 29.762 -0.219 0.000 1.441 257 H HN 0.798 nan 8.280 nan 0.000 0.553 258 H N -0.363 118.167 119.070 -0.900 0.000 3.014 258 H HA 0.232 4.779 4.556 -0.014 0.000 0.337 258 H C -1.294 173.923 175.328 -0.186 0.000 1.320 258 H CA -0.591 55.155 56.048 -0.504 0.000 1.128 258 H CB 1.004 30.595 29.762 -0.286 0.000 1.862 258 H HN 0.021 nan 8.280 nan 0.000 0.536 259 T N 2.650 117.228 114.554 0.041 0.000 2.779 259 T HA 0.311 4.653 4.350 -0.014 0.000 0.296 259 T C 0.962 175.619 174.700 -0.072 0.000 0.938 259 T CA -0.310 61.780 62.100 -0.017 0.000 1.119 259 T CB 0.168 69.100 68.868 0.105 0.000 0.891 259 T HN 0.510 nan 8.240 nan 0.000 0.526 260 V N 1.236 121.022 119.914 -0.214 0.000 2.953 260 V HA 0.734 4.846 4.120 -0.014 0.000 0.304 260 V C 0.600 176.701 176.094 0.013 0.000 1.073 260 V CA -1.353 60.920 62.300 -0.045 0.000 1.064 260 V CB 0.524 32.330 31.823 -0.029 0.000 1.047 260 V HN 0.911 nan 8.190 nan 0.000 0.478 261 A N 2.841 125.704 122.820 0.072 0.000 2.915 261 A HA 0.379 4.690 4.320 -0.014 0.000 0.292 261 A C 1.551 179.061 177.584 -0.124 0.000 1.632 261 A CA 0.362 52.407 52.037 0.015 0.000 1.337 261 A CB -0.724 18.320 19.000 0.072 0.000 1.111 261 A HN 1.066 nan 8.150 nan 0.000 0.569 262 S N 2.027 117.589 115.700 -0.230 0.000 2.390 262 S HA -0.230 4.232 4.470 -0.014 0.000 0.234 262 S C 2.078 176.093 174.600 -0.974 0.000 1.063 262 S CA 2.172 60.023 58.200 -0.581 0.000 1.108 262 S CB -0.336 62.621 63.200 -0.404 0.000 0.975 262 S HN 0.885 nan 8.310 nan 0.000 0.442 263 N N 0.953 119.378 118.700 -0.459 0.000 2.188 263 N HA -0.018 4.714 4.740 -0.014 0.000 0.184 263 N C 1.783 177.223 175.510 -0.116 0.000 1.018 263 N CA 0.969 53.894 53.050 -0.209 0.000 0.858 263 N CB -0.358 38.142 38.487 0.023 0.000 0.989 263 N HN 0.372 nan 8.380 nan 0.000 0.426 264 L N 1.048 122.213 121.223 -0.098 0.000 2.109 264 L HA -0.033 4.299 4.340 -0.014 0.000 0.207 264 L C 2.310 179.174 176.870 -0.010 0.000 1.086 264 L CA 0.676 55.511 54.840 -0.009 0.000 0.760 264 L CB -0.355 41.724 42.059 0.033 0.000 0.910 264 L HN 0.063 nan 8.230 nan 0.000 0.437 265 I N -0.501 120.011 120.570 -0.096 0.000 2.163 265 I HA -0.331 3.830 4.170 -0.014 0.000 0.243 265 I C 2.397 178.533 176.117 0.032 0.000 1.085 265 I CA 1.695 62.971 61.300 -0.040 0.000 1.347 265 I CB -0.403 37.538 38.000 -0.098 0.000 1.044 265 I HN 0.109 nan 8.210 nan 0.000 0.408 266 F N 0.847 120.833 119.950 0.060 0.000 2.126 266 F HA -0.266 4.253 4.527 -0.014 0.000 0.299 266 F C 2.674 178.499 175.800 0.042 0.000 1.096 266 F CA 0.746 58.772 58.000 0.042 0.000 1.255 266 F CB -0.529 38.490 39.000 0.031 0.000 0.997 266 F HN 0.057 nan 8.300 nan 0.000 0.479 267 A N 0.144 123.089 122.820 0.208 0.000 1.897 267 A HA -0.120 4.191 4.320 -0.014 0.000 0.215 267 A C 2.001 179.644 177.584 0.097 0.000 1.181 267 A CA 1.114 53.231 52.037 0.135 0.000 0.620 267 A CB -0.911 18.152 19.000 0.104 0.000 0.821 267 A HN 0.325 nan 8.150 nan 0.000 0.443 268 L N 0.041 121.317 121.223 0.089 0.000 2.012 268 L HA -0.165 4.166 4.340 -0.014 0.000 0.210 268 L C 2.428 179.341 176.870 0.073 0.000 1.073 268 L CA 2.270 57.151 54.840 0.069 0.000 0.748 268 L CB -0.709 41.395 42.059 0.074 0.000 0.891 268 L HN 0.398 nan 8.230 nan 0.000 0.431 269 R N -0.028 120.536 120.500 0.106 0.000 2.096 269 R HA -0.189 4.142 4.340 -0.014 0.000 0.240 269 R C 2.055 178.398 176.300 0.071 0.000 1.139 269 R CA 1.982 58.142 56.100 0.100 0.000 0.952 269 R CB -0.516 29.867 30.300 0.138 0.000 0.854 269 R HN 0.515 nan 8.270 nan 0.000 0.436 270 E N 0.114 120.360 120.200 0.077 0.000 2.110 270 E HA -0.128 4.213 4.350 -0.014 0.000 0.193 270 E C 1.907 178.528 176.600 0.036 0.000 0.988 270 E CA 1.209 57.640 56.400 0.052 0.000 0.804 270 E CB -0.269 29.464 29.700 0.055 0.000 0.745 270 E HN 0.432 nan 8.360 nan 0.000 0.458 271 A N 1.285 124.127 122.820 0.037 0.000 1.902 271 A HA -0.138 4.174 4.320 -0.014 0.000 0.217 271 A C 2.392 179.985 177.584 0.015 0.000 1.181 271 A CA 1.071 53.120 52.037 0.021 0.000 0.623 271 A CB -0.721 18.288 19.000 0.015 0.000 0.818 271 A HN 0.165 nan 8.150 nan 0.000 0.443 272 L N -0.706 120.527 121.223 0.018 0.000 2.046 272 L HA -0.198 4.133 4.340 -0.014 0.000 0.208 272 L C 3.069 179.956 176.870 0.027 0.000 1.077 272 L CA 1.092 55.944 54.840 0.020 0.000 0.747 272 L CB -0.555 41.516 42.059 0.020 0.000 0.896 272 L HN 0.424 nan 8.230 nan 0.000 0.432 273 A N -0.567 122.264 122.820 0.018 0.000 1.933 273 A HA -0.249 4.063 4.320 -0.014 0.000 0.218 273 A C 2.254 179.840 177.584 0.003 0.000 1.175 273 A CA 1.544 53.583 52.037 0.003 0.000 0.628 273 A CB -0.455 18.547 19.000 0.004 0.000 0.814 273 A HN 0.470 nan 8.150 nan 0.000 0.444 274 Q N -1.051 118.756 119.800 0.012 0.000 2.096 274 Q HA -0.164 4.168 4.340 -0.014 0.000 0.204 274 Q C 2.099 178.111 176.000 0.021 0.000 0.982 274 Q CA 1.715 57.525 55.803 0.012 0.000 0.850 274 Q CB -0.323 28.422 28.738 0.011 0.000 0.901 274 Q HN 0.825 nan 8.270 nan 0.000 0.422 275 I N -0.360 120.232 120.570 0.036 0.000 2.439 275 I HA -0.125 4.036 4.170 -0.014 0.000 0.251 275 I C 2.010 178.205 176.117 0.129 0.000 1.139 275 I CA 1.051 62.392 61.300 0.069 0.000 1.438 275 I CB -0.052 37.980 38.000 0.054 0.000 1.085 275 I HN 0.074 nan 8.210 nan 0.000 0.427 276 A N 0.370 123.239 122.820 0.081 0.000 1.898 276 A HA -0.211 4.101 4.320 -0.014 0.000 0.216 276 A C 2.188 179.734 177.584 -0.062 0.000 1.181 276 A CA 1.926 53.929 52.037 -0.056 0.000 0.620 276 A CB -0.706 18.193 19.000 -0.168 0.000 0.819 276 A HN 0.578 nan 8.150 nan 0.000 0.442 277 E N -0.843 119.341 120.200 -0.027 0.000 2.106 277 E HA -0.185 4.156 4.350 -0.014 0.000 0.192 277 E C 2.042 178.640 176.600 -0.003 0.000 0.984 277 E CA 1.317 57.703 56.400 -0.023 0.000 0.806 277 E CB -0.043 29.648 29.700 -0.015 0.000 0.750 277 E HN 0.823 nan 8.360 nan 0.000 0.458 278 E N -0.194 120.016 120.200 0.017 0.000 2.122 278 E HA 0.018 4.360 4.350 -0.014 0.000 0.190 278 E C 0.264 176.892 176.600 0.047 0.000 0.977 278 E CA 0.675 57.091 56.400 0.025 0.000 0.820 278 E CB 0.346 30.060 29.700 0.024 0.000 0.770 278 E HN 0.181 nan 8.360 nan 0.000 0.462 279 G N 0.141 108.994 108.800 0.089 0.000 2.907 279 G HA2 -0.212 3.740 3.960 -0.014 0.000 0.686 279 G HA3 -0.212 3.740 3.960 -0.014 0.000 0.686 279 G C 0.215 175.200 174.900 0.142 0.000 1.115 279 G CA -0.168 45.026 45.100 0.158 0.000 0.760 279 G HN 0.189 nan 8.290 nan 0.000 0.620 280 L N 0.643 121.971 121.223 0.176 0.000 1.971 280 L HA -0.154 4.178 4.340 -0.014 0.000 0.215 280 L C 2.877 179.745 176.870 -0.003 0.000 1.072 280 L CA 2.678 57.510 54.840 -0.013 0.000 0.758 280 L CB -0.279 41.650 42.059 -0.216 0.000 0.889 280 L HN 0.963 nan 8.230 nan 0.000 0.433 281 E N 0.097 120.313 120.200 0.027 0.000 2.049 281 E HA -0.277 4.065 4.350 -0.014 0.000 0.198 281 E C 1.923 178.539 176.600 0.027 0.000 1.007 281 E CA 1.788 58.206 56.400 0.031 0.000 0.809 281 E CB 0.002 29.733 29.700 0.052 0.000 0.749 281 E HN 0.461 nan 8.360 nan 0.000 0.450 282 N N 0.259 118.978 118.700 0.032 0.000 2.166 282 N HA -0.170 4.562 4.740 -0.014 0.000 0.186 282 N C 1.881 177.398 175.510 0.012 0.000 1.019 282 N CA 1.149 54.212 53.050 0.022 0.000 0.856 282 N CB -0.193 38.309 38.487 0.025 0.000 0.993 282 N HN 0.381 nan 8.380 nan 0.000 0.426 283 Q N 0.695 120.500 119.800 0.010 0.000 2.016 283 Q HA -0.005 4.326 4.340 -0.014 0.000 0.200 283 Q C 2.336 178.329 176.000 -0.011 0.000 0.978 283 Q CA 0.789 56.590 55.803 -0.003 0.000 0.833 283 Q CB -0.146 28.588 28.738 -0.007 0.000 0.895 283 Q HN 0.399 nan 8.270 nan 0.000 0.427 284 I N 1.038 121.601 120.570 -0.012 0.000 2.151 284 I HA -0.332 3.829 4.170 -0.014 0.000 0.243 284 I C 2.316 178.434 176.117 0.001 0.000 1.080 284 I CA 1.443 62.738 61.300 -0.007 0.000 1.339 284 I CB -0.242 37.756 38.000 -0.003 0.000 1.039 284 I HN 0.151 nan 8.210 nan 0.000 0.409 285 K N 0.180 120.585 120.400 0.007 0.000 2.097 285 K HA -0.198 4.114 4.320 -0.014 0.000 0.206 285 K C 2.276 178.873 176.600 -0.005 0.000 1.049 285 K CA 1.164 57.456 56.287 0.007 0.000 0.933 285 K CB -0.203 32.306 32.500 0.014 0.000 0.717 285 K HN 0.211 nan 8.250 nan 0.000 0.442 286 R N 1.195 121.689 120.500 -0.009 0.000 2.096 286 R HA -0.076 4.255 4.340 -0.014 0.000 0.235 286 R C 2.122 178.403 176.300 -0.032 0.000 1.127 286 R CA 1.251 57.340 56.100 -0.017 0.000 0.968 286 R CB 0.115 30.407 30.300 -0.013 0.000 0.861 286 R HN 0.088 nan 8.270 nan 0.000 0.440 287 R N -0.087 120.394 120.500 -0.033 0.000 2.090 287 R HA -0.016 4.316 4.340 -0.014 0.000 0.228 287 R C 2.318 178.579 176.300 -0.064 0.000 1.110 287 R CA 1.254 57.325 56.100 -0.048 0.000 0.973 287 R CB -0.246 30.031 30.300 -0.040 0.000 0.869 287 R HN 0.286 nan 8.270 nan 0.000 0.440 288 I N 1.314 121.859 120.570 -0.041 0.000 2.179 288 I HA -0.268 3.894 4.170 -0.014 0.000 0.242 288 I C 2.039 178.113 176.117 -0.073 0.000 1.088 288 I CA 1.540 62.815 61.300 -0.042 0.000 1.357 288 I CB -0.269 37.730 38.000 -0.001 0.000 1.051 288 I HN 0.193 nan 8.210 nan 0.000 0.409 289 E N 0.145 120.312 120.200 -0.055 0.000 2.058 289 E HA -0.254 4.088 4.350 -0.014 0.000 0.194 289 E C 2.334 178.873 176.600 -0.102 0.000 0.997 289 E CA 1.766 58.129 56.400 -0.061 0.000 0.801 289 E CB -0.414 29.263 29.700 -0.038 0.000 0.746 289 E HN 0.522 nan 8.360 nan 0.000 0.450 290 C N 0.926 120.163 119.300 -0.105 0.000 2.413 290 C HA -0.175 4.277 4.460 -0.014 0.000 0.276 290 C C 2.986 177.838 174.990 -0.230 0.000 1.248 290 C CA 0.892 59.833 59.018 -0.129 0.000 1.742 290 C CB -1.124 26.554 27.740 -0.102 0.000 2.017 290 C HN 0.569 nan 8.230 nan 0.000 0.481 291 A N -0.130 122.506 122.820 -0.307 0.000 1.865 291 A HA -0.247 4.065 4.320 -0.014 0.000 0.217 291 A C 2.133 179.177 177.584 -0.900 0.000 1.191 291 A CA 1.870 53.527 52.037 -0.632 0.000 0.623 291 A CB -0.694 17.974 19.000 -0.553 0.000 0.826 291 A HN 0.639 nan 8.150 nan 0.000 0.444 292 Q N -0.190 119.310 119.800 -0.499 0.000 2.062 292 Q HA -0.207 4.124 4.340 -0.014 0.000 0.209 292 Q C 2.177 178.077 176.000 -0.165 0.000 0.996 292 Q CA 1.918 57.574 55.803 -0.246 0.000 0.859 292 Q CB -0.665 28.030 28.738 -0.071 0.000 0.920 292 Q HN 0.797 nan 8.270 nan 0.000 0.415 293 I N 0.415 120.899 120.570 -0.143 0.000 2.264 293 I HA -0.293 3.868 4.170 -0.014 0.000 0.248 293 I C 2.358 178.430 176.117 -0.075 0.000 1.111 293 I CA 0.746 62.001 61.300 -0.076 0.000 1.382 293 I CB -0.375 37.590 38.000 -0.058 0.000 1.060 293 I HN 0.146 nan 8.210 nan 0.000 0.418 294 L N 0.340 121.463 121.223 -0.167 0.000 2.027 294 L HA -0.220 4.111 4.340 -0.014 0.000 0.206 294 L C 2.455 179.339 176.870 0.023 0.000 1.074 294 L CA 1.862 56.631 54.840 -0.119 0.000 0.745 294 L CB -0.829 41.099 42.059 -0.218 0.000 0.898 294 L HN 0.193 nan 8.230 nan 0.000 0.433 295 Y N -0.055 120.235 120.300 -0.016 0.000 2.128 295 Y HA -0.290 4.254 4.550 -0.011 0.000 0.284 295 Y C 2.550 178.454 175.900 0.007 0.000 1.154 295 Y CA 1.148 59.245 58.100 -0.004 0.000 1.149 295 Y CB -0.342 38.117 38.460 -0.001 0.000 0.976 295 Y HN 0.311 nan 8.280 nan 0.000 0.505 296 E N 0.035 120.331 120.200 0.160 0.000 2.058 296 E HA -0.191 4.151 4.350 -0.014 0.000 0.194 296 E C 2.498 179.148 176.600 0.083 0.000 0.997 296 E CA 1.062 57.521 56.400 0.099 0.000 0.801 296 E CB -0.446 29.291 29.700 0.062 0.000 0.746 296 E HN 0.538 nan 8.360 nan 0.000 0.450 297 G N 0.750 109.590 108.800 0.067 0.000 2.422 297 G HA2 -0.201 3.751 3.960 -0.014 0.000 0.218 297 G HA3 -0.201 3.751 3.960 -0.014 0.000 0.218 297 G C 1.542 176.489 174.900 0.078 0.000 1.140 297 G CA 0.341 45.476 45.100 0.059 0.000 0.775 297 G HN 0.072 nan 8.290 nan 0.000 0.545 298 L N 0.648 121.920 121.223 0.083 0.000 2.056 298 L HA 0.051 4.383 4.340 -0.014 0.000 0.207 298 L C 3.188 180.131 176.870 0.120 0.000 1.078 298 L CA 0.911 55.804 54.840 0.088 0.000 0.749 298 L CB -0.739 41.365 42.059 0.075 0.000 0.901 298 L HN 0.313 nan 8.230 nan 0.000 0.433 299 G N 0.438 109.303 108.800 0.110 0.000 2.491 299 G HA2 -0.292 3.660 3.960 -0.014 0.000 0.218 299 G HA3 -0.292 3.660 3.960 -0.014 0.000 0.218 299 G C 1.606 176.574 174.900 0.114 0.000 1.180 299 G CA 0.768 45.928 45.100 0.100 0.000 0.774 299 G HN 0.311 nan 8.290 nan 0.000 0.562 300 K N -0.307 120.159 120.400 0.110 0.000 2.281 300 K HA 0.035 4.347 4.320 -0.014 0.000 0.203 300 K C 2.417 179.127 176.600 0.184 0.000 1.046 300 K CA 1.020 57.377 56.287 0.117 0.000 0.938 300 K CB -0.163 32.388 32.500 0.086 0.000 0.737 300 K HN 0.349 nan 8.250 nan 0.000 0.458 301 M N -0.839 118.904 119.600 0.239 0.000 2.541 301 M HA 0.070 4.541 4.480 -0.014 0.000 0.252 301 M C 0.771 177.314 176.300 0.405 0.000 1.125 301 M CA 0.578 56.142 55.300 0.441 0.000 1.091 301 M CB 0.714 33.597 32.600 0.471 0.000 1.420 301 M HN 0.395 nan 8.290 nan 0.000 0.486 302 G N 1.870 110.822 108.800 0.253 0.000 2.137 302 G HA2 -0.218 3.733 3.960 -0.014 0.000 0.237 302 G HA3 -0.218 3.733 3.960 -0.014 0.000 0.237 302 G C -0.210 174.823 174.900 0.222 0.000 1.002 302 G CA -0.308 44.910 45.100 0.197 0.000 0.702 302 G HN 0.372 nan 8.290 nan 0.000 0.515 303 L N 0.739 122.091 121.223 0.215 0.000 2.325 303 L HA 0.500 4.832 4.340 -0.014 0.000 0.279 303 L C 0.107 177.061 176.870 0.140 0.000 1.054 303 L CA -0.963 53.997 54.840 0.201 0.000 0.804 303 L CB 1.006 43.183 42.059 0.197 0.000 1.200 303 L HN 0.054 nan 8.230 nan 0.000 0.436 304 D N 2.801 123.283 120.400 0.136 0.000 2.294 304 D HA 0.495 5.126 4.640 -0.014 0.000 0.250 304 D C -0.393 175.964 176.300 0.095 0.000 1.058 304 D CA -0.171 53.882 54.000 0.089 0.000 0.950 304 D CB 2.536 43.377 40.800 0.068 0.000 1.158 304 D HN 0.239 nan 8.370 nan 0.000 0.453 305 I N 1.801 122.401 120.570 0.050 0.000 2.378 305 I HA 0.078 4.239 4.170 -0.014 0.000 0.291 305 I C 1.120 177.279 176.117 0.071 0.000 0.992 305 I CA -0.771 60.565 61.300 0.061 0.000 1.154 305 I CB 1.709 39.690 38.000 -0.032 0.000 1.315 305 I HN 0.364 nan 8.210 nan 0.000 0.448 306 F N 6.602 126.552 119.950 -0.001 0.000 2.087 306 F HA -0.162 4.361 4.527 -0.006 0.000 0.299 306 F C 1.023 176.813 175.800 -0.015 0.000 1.100 306 F CA 1.553 59.549 58.000 -0.006 0.000 1.226 306 F CB 0.283 39.282 39.000 -0.001 0.000 0.983 306 F HN 0.128 nan 8.300 nan 0.000 0.479 307 V N 2.040 122.026 119.914 0.120 0.000 2.353 307 V HA 0.060 4.172 4.120 -0.014 0.000 0.264 307 V C 0.944 177.000 176.094 -0.063 0.000 1.049 307 V CA -0.217 62.089 62.300 0.010 0.000 0.896 307 V CB 1.037 32.933 31.823 0.122 0.000 1.025 307 V HN 0.221 nan 8.190 nan 0.000 0.475 308 K N 3.377 123.712 120.400 -0.109 0.000 2.031 308 K HA -0.050 4.261 4.320 -0.014 0.000 0.205 308 K C 0.985 177.515 176.600 -0.116 0.000 1.049 308 K CA 0.859 57.079 56.287 -0.113 0.000 0.939 308 K CB 0.100 32.531 32.500 -0.115 0.000 0.717 308 K HN 0.691 nan 8.250 nan 0.000 0.438 309 D N 0.413 120.755 120.400 -0.097 0.000 2.339 309 D HA 0.045 4.677 4.640 -0.014 0.000 0.256 309 D C -1.954 174.239 176.300 -0.179 0.000 1.214 309 D CA -2.203 51.701 54.000 -0.160 0.000 0.877 309 D CB 1.456 42.111 40.800 -0.241 0.000 1.111 309 D HN -0.021 nan 8.370 nan 0.000 0.478 310 P HA -0.123 nan 4.420 nan 0.000 0.219 310 P C 1.250 178.488 177.300 -0.104 0.000 1.146 310 P CA 0.835 63.837 63.100 -0.164 0.000 0.808 310 P CB 0.179 31.801 31.700 -0.129 0.000 0.779 311 R N -1.144 119.246 120.500 -0.183 0.000 2.193 311 R HA -0.132 4.200 4.340 -0.014 0.000 0.229 311 R C 1.407 177.667 176.300 -0.068 0.000 1.110 311 R CA 1.296 57.289 56.100 -0.179 0.000 0.988 311 R CB -0.387 29.710 30.300 -0.339 0.000 0.871 311 R HN 0.391 nan 8.270 nan 0.000 0.458 312 H N -1.532 117.527 119.070 -0.017 0.000 2.652 312 H HA 0.228 4.773 4.556 -0.017 0.000 0.274 312 H C -0.158 175.173 175.328 0.005 0.000 1.021 312 H CA -0.547 55.495 56.048 -0.011 0.000 1.187 312 H CB 0.630 30.376 29.762 -0.027 0.000 1.505 312 H HN -0.098 nan 8.280 nan 0.000 0.530 313 R N 1.627 122.194 120.500 0.112 0.000 2.308 313 R HA 0.159 4.491 4.340 -0.014 0.000 0.305 313 R C -0.814 175.550 176.300 0.107 0.000 1.053 313 R CA -0.781 55.377 56.100 0.098 0.000 0.957 313 R CB 1.417 31.754 30.300 0.062 0.000 1.022 313 R HN 0.030 nan 8.270 nan 0.000 0.461 314 L N 6.474 127.750 121.223 0.089 0.000 2.315 314 L HA 0.241 4.572 4.340 -0.014 0.000 0.283 314 L C -1.929 174.993 176.870 0.088 0.000 1.089 314 L CA -1.758 53.113 54.840 0.051 0.000 0.833 314 L CB 1.132 43.200 42.059 0.014 0.000 1.170 314 L HN 0.467 nan 8.230 nan 0.000 0.442 315 P HA -0.146 nan 4.420 nan 0.000 0.218 315 P C 1.231 178.529 177.300 -0.004 0.000 1.148 315 P CA 1.748 64.877 63.100 0.048 0.000 0.822 315 P CB -0.065 31.640 31.700 0.008 0.000 0.784 316 T N -4.524 110.025 114.554 -0.008 0.000 3.067 316 T HA 0.097 4.439 4.350 -0.014 0.000 0.261 316 T C 0.599 175.288 174.700 -0.018 0.000 1.110 316 T CA 0.287 62.370 62.100 -0.028 0.000 1.113 316 T CB -0.494 68.354 68.868 -0.033 0.000 0.917 316 T HN -0.160 nan 8.240 nan 0.000 0.499 317 V N 1.404 121.326 119.914 0.013 0.000 2.623 317 V HA 0.542 4.654 4.120 -0.014 0.000 0.304 317 V C -0.714 175.417 176.094 0.061 0.000 1.054 317 V CA -0.789 61.527 62.300 0.027 0.000 0.882 317 V CB 1.942 33.792 31.823 0.044 0.000 1.002 317 V HN 0.286 nan 8.190 nan 0.000 0.424 318 T N 3.103 117.689 114.554 0.054 0.000 2.841 318 T HA 0.590 4.932 4.350 -0.014 0.000 0.285 318 T C 0.284 175.035 174.700 0.085 0.000 0.991 318 T CA -0.454 61.708 62.100 0.103 0.000 0.966 318 T CB 1.725 70.680 68.868 0.146 0.000 0.962 318 T HN 0.957 nan 8.240 nan 0.000 0.438 319 G N 2.673 111.541 108.800 0.113 0.000 2.320 319 G HA2 0.593 4.544 3.960 -0.014 0.000 0.300 319 G HA3 0.593 4.544 3.960 -0.014 0.000 0.300 319 G C -0.339 174.665 174.900 0.173 0.000 1.126 319 G CA -0.531 44.637 45.100 0.113 0.000 0.896 319 G HN 0.759 nan 8.290 nan 0.000 0.436 320 I N 3.789 124.486 120.570 0.212 0.000 2.312 320 I HA 0.171 4.332 4.170 -0.014 0.000 0.290 320 I C 0.216 176.545 176.117 0.353 0.000 1.008 320 I CA -0.758 60.707 61.300 0.274 0.000 1.226 320 I CB 1.528 39.688 38.000 0.267 0.000 1.371 320 I HN 0.146 nan 8.210 nan 0.000 0.468 321 M N 6.525 126.279 119.600 0.257 0.000 2.238 321 M HA 0.240 4.712 4.480 -0.014 0.000 0.350 321 M C 0.060 176.474 176.300 0.189 0.000 1.321 321 M CA -0.181 55.224 55.300 0.175 0.000 1.097 321 M CB 0.145 32.832 32.600 0.145 0.000 1.713 321 M HN 0.336 nan 8.290 nan 0.000 0.455 322 I N 5.239 125.778 120.570 -0.051 0.000 2.598 322 I HA 0.103 4.264 4.170 -0.014 0.000 0.284 322 I C -1.879 174.287 176.117 0.082 0.000 1.140 322 I CA -1.435 59.789 61.300 -0.127 0.000 1.420 322 I CB -0.404 37.408 38.000 -0.313 0.000 1.387 322 I HN 0.321 nan 8.210 nan 0.000 0.553 323 P HA 0.222 nan 4.420 nan 0.000 0.274 323 P C 0.677 178.067 177.300 0.150 0.000 1.246 323 P CA -0.537 62.678 63.100 0.192 0.000 0.795 323 P CB 0.921 32.798 31.700 0.296 0.000 1.006 324 K N 0.848 121.325 120.400 0.127 0.000 2.015 324 K HA -0.162 4.149 4.320 -0.014 0.000 0.216 324 K C 2.046 178.694 176.600 0.081 0.000 1.052 324 K CA 2.243 58.581 56.287 0.084 0.000 0.937 324 K CB -1.076 31.462 32.500 0.063 0.000 0.719 324 K HN 0.673 nan 8.250 nan 0.000 0.446 325 G N 0.196 109.056 108.800 0.100 0.000 2.776 325 G HA2 0.009 3.960 3.960 -0.014 0.000 0.209 325 G HA3 0.009 3.960 3.960 -0.014 0.000 0.209 325 G C 0.046 174.954 174.900 0.014 0.000 1.145 325 G CA 0.003 45.127 45.100 0.040 0.000 0.791 325 G HN 0.035 nan 8.290 nan 0.000 0.530 326 V N 1.002 121.020 119.914 0.173 0.000 2.394 326 V HA 0.211 4.322 4.120 -0.014 0.000 0.282 326 V C -0.598 175.730 176.094 0.390 0.000 1.031 326 V CA -1.160 61.408 62.300 0.447 0.000 0.881 326 V CB 1.790 33.906 31.823 0.488 0.000 0.982 326 V HN 0.111 nan 8.190 nan 0.000 0.451 327 D N 5.268 126.065 120.400 0.662 0.000 2.365 327 D HA 0.050 4.681 4.640 -0.014 0.000 0.237 327 D C 1.126 177.590 176.300 0.274 0.000 1.190 327 D CA -0.582 53.602 54.000 0.307 0.000 0.867 327 D CB 0.552 41.478 40.800 0.210 0.000 1.050 327 D HN 0.688 nan 8.370 nan 0.000 0.491 328 W N 3.467 124.825 121.300 0.097 0.000 2.358 328 W HA -0.165 4.488 4.660 -0.013 0.000 0.303 328 W C 1.093 177.809 176.519 0.329 0.000 1.208 328 W CA -0.013 57.366 57.345 0.057 0.000 1.274 328 W CB -1.077 28.041 29.460 -0.570 0.000 1.138 328 W HN 0.484 nan 8.180 nan 0.000 0.515 329 W N 3.028 123.759 121.300 -0.949 0.000 2.519 329 W HA -0.078 4.573 4.660 -0.015 0.000 0.266 329 W C 2.860 179.215 176.519 -0.273 0.000 1.253 329 W CA 3.450 60.227 57.345 -0.948 0.000 1.274 329 W CB -0.285 28.408 29.460 -1.279 0.000 1.114 329 W HN -0.035 nan 8.180 nan 0.000 0.596 330 K N -0.439 119.934 120.400 -0.046 0.000 2.062 330 K HA -0.063 4.248 4.320 -0.014 0.000 0.205 330 K C 1.706 178.245 176.600 -0.102 0.000 1.051 330 K CA 1.927 58.194 56.287 -0.033 0.000 0.941 330 K CB -1.267 31.307 32.500 0.123 0.000 0.719 330 K HN 0.151 nan 8.250 nan 0.000 0.440 331 V N 1.619 121.491 119.914 -0.070 0.000 2.223 331 V HA -0.259 3.853 4.120 -0.014 0.000 0.244 331 V C 2.655 178.688 176.094 -0.103 0.000 1.045 331 V CA 2.331 64.537 62.300 -0.157 0.000 1.000 331 V CB -0.654 31.074 31.823 -0.158 0.000 0.635 331 V HN 0.594 nan 8.190 nan 0.000 0.445 332 S N -0.539 115.190 115.700 0.048 0.000 2.380 332 S HA -0.297 4.165 4.470 -0.014 0.000 0.229 332 S C 2.010 176.503 174.600 -0.178 0.000 1.043 332 S CA 1.636 59.852 58.200 0.028 0.000 1.038 332 S CB -0.383 62.946 63.200 0.216 0.000 0.872 332 S HN 0.549 nan 8.310 nan 0.000 0.456 333 Q N -0.355 119.185 119.800 -0.434 0.000 2.137 333 Q HA 0.050 4.382 4.340 -0.014 0.000 0.198 333 Q C 1.828 177.683 176.000 -0.241 0.000 0.960 333 Q CA 1.053 56.564 55.803 -0.486 0.000 0.847 333 Q CB -0.612 27.613 28.738 -0.855 0.000 0.915 333 Q HN 0.724 nan 8.270 nan 0.000 0.448 334 Y N 1.328 121.462 120.300 -0.278 0.000 2.165 334 Y HA -0.261 4.281 4.550 -0.014 0.000 0.286 334 Y C 2.208 178.000 175.900 -0.180 0.000 1.155 334 Y CA 1.761 59.731 58.100 -0.217 0.000 1.164 334 Y CB -0.251 38.094 38.460 -0.193 0.000 0.978 334 Y HN 0.128 nan 8.280 nan 0.000 0.513 335 A N -0.119 122.734 122.820 0.054 0.000 1.908 335 A HA -0.286 4.025 4.320 -0.014 0.000 0.218 335 A C 2.230 179.844 177.584 0.050 0.000 1.181 335 A CA 2.275 54.387 52.037 0.125 0.000 0.627 335 A CB -0.851 18.166 19.000 0.029 0.000 0.818 335 A HN 0.610 nan 8.150 nan 0.000 0.445 336 M N -0.001 119.575 119.600 -0.041 0.000 2.193 336 M HA 0.010 4.482 4.480 -0.014 0.000 0.265 336 M C 1.259 177.491 176.300 -0.113 0.000 1.071 336 M CA 1.639 56.920 55.300 -0.031 0.000 1.140 336 M CB -0.544 32.038 32.600 -0.029 0.000 1.369 336 M HN 0.353 nan 8.290 nan 0.000 0.423 337 N N 0.377 118.942 118.700 -0.224 0.000 2.331 337 N HA -0.050 4.681 4.740 -0.014 0.000 0.180 337 N C 1.018 176.291 175.510 -0.395 0.000 1.019 337 N CA 1.074 53.956 53.050 -0.279 0.000 0.881 337 N CB -0.366 37.935 38.487 -0.309 0.000 0.972 337 N HN 0.535 nan 8.380 nan 0.000 0.435 338 N N -0.809 117.524 118.700 -0.612 0.000 2.407 338 N HA 0.132 4.864 4.740 -0.014 0.000 0.182 338 N C 0.398 175.369 175.510 -0.899 0.000 1.079 338 N CA 0.353 52.831 53.050 -0.953 0.000 0.882 338 N CB 0.354 37.880 38.487 -1.601 0.000 1.106 338 N HN 0.209 nan 8.380 nan 0.000 0.461 339 F N 0.115 120.040 119.950 -0.043 0.000 2.798 339 F HA 0.278 4.797 4.527 -0.014 0.000 0.328 339 F C 0.763 176.649 175.800 0.144 0.000 1.098 339 F CA -0.278 57.796 58.000 0.123 0.000 1.172 339 F CB 0.471 39.547 39.000 0.127 0.000 1.072 339 F HN -0.300 nan 8.300 nan 0.000 0.555 340 S N 1.483 117.275 115.700 0.154 0.000 3.473 340 S HA -0.224 4.237 4.470 -0.014 0.000 0.339 340 S C -0.139 174.572 174.600 0.186 0.000 1.148 340 S CA 0.167 58.441 58.200 0.123 0.000 0.969 340 S CB -1.656 61.603 63.200 0.097 0.000 0.936 340 S HN 0.295 nan 8.310 nan 0.000 0.530 341 L N 1.957 123.321 121.223 0.234 0.000 2.292 341 L HA 0.633 4.965 4.340 -0.014 0.000 0.284 341 L C 0.114 177.091 176.870 0.178 0.000 1.065 341 L CA -0.296 54.687 54.840 0.239 0.000 0.806 341 L CB 1.154 43.343 42.059 0.217 0.000 1.175 341 L HN 0.198 nan 8.230 nan 0.000 0.431 342 E N 4.051 124.380 120.200 0.214 0.000 2.052 342 E HA 0.355 4.697 4.350 -0.014 0.000 0.283 342 E C -1.524 175.252 176.600 0.294 0.000 1.071 342 E CA -0.250 56.282 56.400 0.220 0.000 0.851 342 E CB 0.643 30.465 29.700 0.204 0.000 1.066 342 E HN 0.406 nan 8.360 nan 0.000 0.396 343 V N 5.693 125.769 119.914 0.271 0.000 2.284 343 V HA 0.217 4.329 4.120 -0.014 0.000 0.274 343 V C -0.082 176.271 176.094 0.431 0.000 1.023 343 V CA -0.885 61.622 62.300 0.346 0.000 0.808 343 V CB 0.771 32.708 31.823 0.190 0.000 1.035 343 V HN 0.672 nan 8.190 nan 0.000 0.445 344 Q N 3.133 123.167 119.800 0.390 0.000 2.340 344 Q HA 0.588 4.919 4.340 -0.014 0.000 0.249 344 Q C 0.652 176.832 176.000 0.299 0.000 0.957 344 Q CA 0.599 56.602 55.803 0.333 0.000 0.882 344 Q CB 1.540 30.414 28.738 0.228 0.000 1.235 344 Q HN 0.773 nan 8.270 nan 0.000 0.439 345 G N 1.066 109.902 108.800 0.060 0.000 2.494 345 G HA2 0.508 4.460 3.960 -0.014 0.000 0.270 345 G HA3 0.508 4.460 3.960 -0.014 0.000 0.270 345 G C -0.162 174.514 174.900 -0.373 0.000 1.423 345 G CA -0.384 44.365 45.100 -0.586 0.000 1.055 345 G HN 0.764 nan 8.290 nan 0.000 0.536 346 G N -1.826 106.640 108.800 -0.558 0.000 2.522 346 G HA2 0.554 4.506 3.960 -0.014 0.000 0.304 346 G HA3 0.554 4.506 3.960 -0.014 0.000 0.304 346 G C -1.175 173.681 174.900 -0.073 0.000 1.210 346 G CA -0.576 44.344 45.100 -0.300 0.000 0.960 346 G HN 0.586 nan 8.290 nan 0.000 0.497 347 L N -0.318 120.871 121.223 -0.058 0.000 2.505 347 L HA 0.513 4.845 4.340 -0.014 0.000 0.259 347 L C 1.059 177.858 176.870 -0.118 0.000 0.952 347 L CA 0.387 55.206 54.840 -0.037 0.000 0.840 347 L CB 1.552 43.564 42.059 -0.079 0.000 1.358 347 L HN 1.175 nan 8.230 nan 0.000 0.409 348 G N 4.873 113.590 108.800 -0.139 0.000 2.660 348 G HA2 -0.323 3.629 3.960 -0.014 0.000 0.321 348 G HA3 -0.323 3.629 3.960 -0.014 0.000 0.321 348 G C -1.703 173.136 174.900 -0.101 0.000 1.246 348 G CA 0.510 45.511 45.100 -0.165 0.000 1.000 348 G HN 0.524 nan 8.290 nan 0.000 0.550 349 P HA -0.063 nan 4.420 nan 0.000 0.218 349 P C 1.774 178.937 177.300 -0.229 0.000 1.146 349 P CA 3.050 66.076 63.100 -0.124 0.000 0.820 349 P CB -0.324 31.273 31.700 -0.171 0.000 0.778 350 T N -6.519 107.833 114.554 -0.337 0.000 3.092 350 T HA 0.161 4.503 4.350 -0.014 0.000 0.258 350 T C 0.225 174.794 174.700 -0.219 0.000 1.031 350 T CA -0.546 61.322 62.100 -0.386 0.000 0.925 350 T CB -0.925 67.637 68.868 -0.510 0.000 1.036 350 T HN -0.135 nan 8.240 nan 0.000 0.544 351 F N 3.273 123.080 119.950 -0.239 0.000 2.571 351 F HA 0.435 4.952 4.527 -0.017 0.000 0.384 351 F C 1.508 177.202 175.800 -0.177 0.000 1.058 351 F CA 0.692 58.566 58.000 -0.209 0.000 1.200 351 F CB -0.226 38.690 39.000 -0.140 0.000 1.077 351 F HN 0.401 nan 8.300 nan 0.000 0.558 352 G N 4.827 113.030 108.800 -0.995 0.000 2.220 352 G HA2 -0.397 3.554 3.960 -0.014 0.000 0.269 352 G HA3 -0.397 3.554 3.960 -0.014 0.000 0.269 352 G C 1.191 175.856 174.900 -0.393 0.000 0.977 352 G CA 0.823 45.506 45.100 -0.696 0.000 0.634 352 G HN 0.671 nan 8.290 nan 0.000 0.539 353 K N -0.184 120.020 120.400 -0.328 0.000 2.313 353 K HA 0.601 4.913 4.320 -0.014 0.000 0.197 353 K C 0.984 177.456 176.600 -0.214 0.000 1.061 353 K CA 0.935 57.116 56.287 -0.177 0.000 0.980 353 K CB 0.734 33.228 32.500 -0.011 0.000 0.888 353 K HN 0.736 nan 8.250 nan 0.000 0.502 354 A N 0.299 122.920 122.820 -0.331 0.000 2.556 354 A HA 0.507 4.818 4.320 -0.014 0.000 0.294 354 A C -1.512 175.854 177.584 -0.364 0.000 1.091 354 A CA -0.844 51.047 52.037 -0.244 0.000 0.704 354 A CB 0.779 19.751 19.000 -0.046 0.000 1.300 354 A HN 0.092 nan 8.150 nan 0.000 0.406 355 W N 0.441 121.705 121.300 -0.061 0.000 2.213 355 W HA 0.566 5.219 4.660 -0.013 0.000 0.356 355 W C 0.154 176.653 176.519 -0.032 0.000 1.273 355 W CA -0.303 57.022 57.345 -0.033 0.000 1.391 355 W CB 0.941 30.506 29.460 0.175 0.000 1.187 355 W HN 0.621 nan 8.180 nan 0.000 0.649 356 R N 0.853 121.503 120.500 0.249 0.000 2.476 356 R HA 0.439 4.770 4.340 -0.014 0.000 0.305 356 R C -1.090 175.274 176.300 0.107 0.000 0.965 356 R CA -0.717 55.458 56.100 0.124 0.000 0.867 356 R CB 2.003 32.340 30.300 0.061 0.000 1.176 356 R HN 0.076 nan 8.270 nan 0.000 0.447 357 V N 1.921 121.837 119.914 0.003 0.000 2.394 357 V HA 0.563 4.675 4.120 -0.014 0.000 0.282 357 V C 0.645 176.664 176.094 -0.125 0.000 1.031 357 V CA -0.825 61.373 62.300 -0.170 0.000 0.881 357 V CB 1.613 33.171 31.823 -0.442 0.000 0.982 357 V HN 0.914 nan 8.190 nan 0.000 0.451 358 G N 3.843 112.577 108.800 -0.111 0.000 2.371 358 G HA2 0.723 4.675 3.960 -0.014 0.000 0.326 358 G HA3 0.723 4.675 3.960 -0.014 0.000 0.326 358 G C -0.792 174.044 174.900 -0.107 0.000 1.127 358 G CA -0.611 44.448 45.100 -0.069 0.000 0.885 358 G HN 0.666 nan 8.290 nan 0.000 0.477 359 I N 2.128 122.647 120.570 -0.085 0.000 2.460 359 I HA 0.399 4.560 4.170 -0.014 0.000 0.277 359 I C -0.220 175.867 176.117 -0.050 0.000 1.057 359 I CA 0.061 61.312 61.300 -0.081 0.000 1.179 359 I CB 0.639 38.578 38.000 -0.101 0.000 1.329 359 I HN 0.198 nan 8.210 nan 0.000 0.478 360 M N 3.030 122.610 119.600 -0.033 0.000 2.471 360 M HA 0.516 4.987 4.480 -0.014 0.000 0.284 360 M C 0.534 176.828 176.300 -0.010 0.000 1.203 360 M CA -0.413 54.874 55.300 -0.023 0.000 0.915 360 M CB 2.328 34.918 32.600 -0.016 0.000 1.734 360 M HN 0.634 nan 8.290 nan 0.000 0.485 361 G N 1.282 110.076 108.800 -0.011 0.000 2.611 361 G HA2 -0.231 3.721 3.960 -0.014 0.000 0.301 361 G HA3 -0.231 3.721 3.960 -0.014 0.000 0.301 361 G C 0.355 175.256 174.900 0.001 0.000 1.233 361 G CA 0.456 45.555 45.100 -0.002 0.000 0.993 361 G HN 0.749 nan 8.290 nan 0.000 0.553 362 E N -0.302 119.904 120.200 0.009 0.000 2.502 362 E HA 0.088 4.430 4.350 -0.014 0.000 0.194 362 E C 1.669 178.275 176.600 0.010 0.000 1.062 362 E CA 0.756 57.161 56.400 0.008 0.000 0.867 362 E CB -0.116 29.591 29.700 0.011 0.000 0.888 362 E HN 0.422 nan 8.360 nan 0.000 0.510 363 C N 0.973 120.281 119.300 0.013 0.000 2.668 363 C HA 0.217 4.669 4.460 -0.014 0.000 0.301 363 C C 1.183 176.174 174.990 0.002 0.000 1.351 363 C CA -0.239 58.791 59.018 0.020 0.000 1.757 363 C CB -0.971 26.794 27.740 0.042 0.000 2.179 363 C HN 0.066 nan 8.230 nan 0.000 0.586 364 S N 1.672 117.367 115.700 -0.009 0.000 2.849 364 S HA 0.132 4.594 4.470 -0.014 0.000 0.244 364 S C 0.637 175.226 174.600 -0.019 0.000 1.297 364 S CA -0.011 58.176 58.200 -0.022 0.000 1.241 364 S CB -0.385 62.800 63.200 -0.025 0.000 0.958 364 S HN 0.826 nan 8.310 nan 0.000 0.489 365 T N -3.183 111.365 114.554 -0.010 0.000 2.907 365 T HA 0.482 4.824 4.350 -0.014 0.000 0.292 365 T C 1.260 175.957 174.700 -0.004 0.000 1.043 365 T CA -0.786 61.310 62.100 -0.007 0.000 1.003 365 T CB 1.258 70.124 68.868 -0.002 0.000 1.084 365 T HN -0.124 nan 8.240 nan 0.000 0.483 366 V N 1.912 121.822 119.914 -0.007 0.000 2.324 366 V HA -0.231 3.881 4.120 -0.014 0.000 0.250 366 V C 2.804 178.909 176.094 0.018 0.000 1.060 366 V CA 2.164 64.462 62.300 -0.003 0.000 1.042 366 V CB -1.017 30.802 31.823 -0.007 0.000 0.650 366 V HN 0.906 nan 8.190 nan 0.000 0.450 367 Q N -0.725 119.087 119.800 0.020 0.000 2.119 367 Q HA -0.135 4.196 4.340 -0.014 0.000 0.201 367 Q C 2.366 178.414 176.000 0.081 0.000 0.972 367 Q CA 1.101 56.925 55.803 0.036 0.000 0.847 367 Q CB -0.230 28.514 28.738 0.011 0.000 0.903 367 Q HN 0.383 nan 8.270 nan 0.000 0.433 368 K N 0.301 120.744 120.400 0.072 0.000 2.062 368 K HA -0.058 4.253 4.320 -0.014 0.000 0.205 368 K C 1.926 178.632 176.600 0.177 0.000 1.051 368 K CA 0.890 57.251 56.287 0.123 0.000 0.941 368 K CB -0.248 32.296 32.500 0.075 0.000 0.719 368 K HN 0.163 nan 8.250 nan 0.000 0.440 369 I N 2.068 122.694 120.570 0.094 0.000 2.286 369 I HA -0.256 3.906 4.170 -0.014 0.000 0.248 369 I C 2.414 178.602 176.117 0.118 0.000 1.115 369 I CA 1.292 62.637 61.300 0.074 0.000 1.392 369 I CB -0.347 37.644 38.000 -0.014 0.000 1.065 369 I HN 0.160 nan 8.210 nan 0.000 0.418 370 Q N -0.760 119.102 119.800 0.103 0.000 2.050 370 Q HA -0.225 4.107 4.340 -0.014 0.000 0.202 370 Q C 2.397 178.478 176.000 0.136 0.000 0.980 370 Q CA 1.700 57.560 55.803 0.096 0.000 0.840 370 Q CB -0.724 28.055 28.738 0.068 0.000 0.898 370 Q HN 0.469 nan 8.270 nan 0.000 0.424 371 F N 0.690 120.667 119.950 0.045 0.000 2.126 371 F HA -0.276 4.243 4.527 -0.014 0.000 0.299 371 F C 2.282 178.125 175.800 0.072 0.000 1.096 371 F CA 1.290 59.318 58.000 0.047 0.000 1.255 371 F CB -0.495 38.521 39.000 0.027 0.000 0.997 371 F HN 0.064 nan 8.300 nan 0.000 0.479 372 Y N 0.533 120.841 120.300 0.013 0.000 2.097 372 Y HA -0.285 4.257 4.550 -0.015 0.000 0.282 372 Y C 2.210 178.025 175.900 -0.142 0.000 1.152 372 Y CA 2.242 60.300 58.100 -0.069 0.000 1.136 372 Y CB -0.624 37.835 38.460 -0.001 0.000 0.975 372 Y HN 0.071 nan 8.280 nan 0.000 0.498 373 L N -1.170 120.110 121.223 0.095 0.000 2.013 373 L HA -0.294 4.037 4.340 -0.014 0.000 0.212 373 L C 2.379 179.178 176.870 -0.118 0.000 1.073 373 L CA 1.991 56.842 54.840 0.019 0.000 0.753 373 L CB -1.005 41.083 42.059 0.048 0.000 0.890 373 L HN 0.366 nan 8.230 nan 0.000 0.432 374 Y N 0.706 120.824 120.300 -0.304 0.000 2.097 374 Y HA -0.221 4.321 4.550 -0.014 0.000 0.282 374 Y C 2.323 177.822 175.900 -0.670 0.000 1.152 374 Y CA 1.815 59.656 58.100 -0.431 0.000 1.136 374 Y CB -0.739 37.461 38.460 -0.434 0.000 0.975 374 Y HN 0.061 nan 8.280 nan 0.000 0.498 375 G N -0.769 107.401 108.800 -1.051 0.000 2.402 375 G HA2 -0.300 3.651 3.960 -0.014 0.000 0.216 375 G HA3 -0.300 3.651 3.960 -0.014 0.000 0.216 375 G C 1.657 176.058 174.900 -0.832 0.000 1.162 375 G CA 0.690 44.907 45.100 -1.471 0.000 0.777 375 G HN 0.516 nan 8.290 nan 0.000 0.539 376 F N 1.665 121.127 119.950 -0.814 0.000 2.043 376 F HA -0.115 4.404 4.527 -0.015 0.000 0.297 376 F C 2.678 178.190 175.800 -0.480 0.000 1.121 376 F CA 2.372 59.978 58.000 -0.657 0.000 1.199 376 F CB -0.141 38.455 39.000 -0.673 0.000 0.968 376 F HN 0.158 nan 8.300 nan 0.000 0.478 377 K N 0.146 120.394 120.400 -0.254 0.000 2.009 377 K HA -0.228 4.083 4.320 -0.014 0.000 0.210 377 K C 1.978 178.336 176.600 -0.402 0.000 1.049 377 K CA 1.926 58.043 56.287 -0.284 0.000 0.929 377 K CB -0.306 31.992 32.500 -0.337 0.000 0.714 377 K HN 0.155 nan 8.250 nan 0.000 0.440 378 E N 0.474 120.349 120.200 -0.541 0.000 2.219 378 E HA -0.152 4.190 4.350 -0.014 0.000 0.198 378 E C 2.116 178.578 176.600 -0.231 0.000 0.998 378 E CA 1.017 57.184 56.400 -0.388 0.000 0.818 378 E CB -0.189 29.221 29.700 -0.483 0.000 0.741 378 E HN 0.281 nan 8.360 nan 0.000 0.477 379 S N 0.410 115.943 115.700 -0.279 0.000 2.371 379 S HA 0.059 4.521 4.470 -0.014 0.000 0.221 379 S C 1.899 176.178 174.600 -0.535 0.000 1.036 379 S CA 0.054 58.084 58.200 -0.284 0.000 0.965 379 S CB -0.056 63.034 63.200 -0.183 0.000 0.845 379 S HN 0.200 nan 8.310 nan 0.000 0.475 380 L N 1.502 122.364 121.223 -0.602 0.000 2.042 380 L HA -0.171 4.160 4.340 -0.014 0.000 0.210 380 L C 2.496 179.222 176.870 -0.240 0.000 1.076 380 L CA 1.579 56.106 54.840 -0.521 0.000 0.749 380 L CB -0.331 41.431 42.059 -0.495 0.000 0.893 380 L HN 0.305 nan 8.230 nan 0.000 0.432 381 K N -0.324 120.027 120.400 -0.082 0.000 2.001 381 K HA -0.167 4.145 4.320 -0.014 0.000 0.208 381 K C 1.866 178.410 176.600 -0.094 0.000 1.048 381 K CA 1.389 57.712 56.287 0.059 0.000 0.932 381 K CB -0.120 32.395 32.500 0.025 0.000 0.715 381 K HN 0.357 nan 8.250 nan 0.000 0.437 382 A N -0.263 122.382 122.820 -0.293 0.000 2.168 382 A HA -0.071 4.240 4.320 -0.014 0.000 0.215 382 A C 1.865 179.231 177.584 -0.363 0.000 1.152 382 A CA 1.708 53.523 52.037 -0.371 0.000 0.716 382 A CB -0.238 18.361 19.000 -0.669 0.000 0.794 382 A HN 0.402 nan 8.150 nan 0.000 0.465 383 T N -1.943 112.412 114.554 -0.332 0.000 2.978 383 T HA 0.155 4.497 4.350 -0.014 0.000 0.248 383 T C -0.283 174.507 174.700 0.149 0.000 1.018 383 T CA 0.244 62.220 62.100 -0.206 0.000 1.026 383 T CB 0.009 68.657 68.868 -0.367 0.000 1.032 383 T HN 0.483 nan 8.240 nan 0.000 0.485 384 H N 0.586 119.600 119.070 -0.095 0.000 2.488 384 H HA 0.350 4.897 4.556 -0.015 0.000 0.237 384 H C -2.330 173.009 175.328 0.019 0.000 1.395 384 H CA -2.643 53.392 56.048 -0.022 0.000 1.491 384 H CB 0.935 30.707 29.762 0.018 0.000 1.567 384 H HN 0.118 nan 8.280 nan 0.000 0.508 385 P HA -0.085 nan 4.420 nan 0.000 0.225 385 P C 0.655 178.003 177.300 0.081 0.000 1.148 385 P CA 1.059 64.207 63.100 0.080 0.000 0.779 385 P CB 0.543 32.268 31.700 0.042 0.000 0.780 386 D N -2.909 117.536 120.400 0.075 0.000 2.339 386 D HA -0.014 4.617 4.640 -0.014 0.000 0.217 386 D C 0.384 176.696 176.300 0.019 0.000 1.050 386 D CA -0.078 53.943 54.000 0.036 0.000 0.856 386 D CB -0.433 40.375 40.800 0.012 0.000 0.922 386 D HN 0.210 nan 8.370 nan 0.000 0.518 387 Y N 2.324 122.592 120.300 -0.054 0.000 2.610 387 Y HA 0.093 4.633 4.550 -0.016 0.000 0.332 387 Y C 0.395 176.117 175.900 -0.297 0.000 1.201 387 Y CA -0.438 57.551 58.100 -0.185 0.000 1.465 387 Y CB 0.318 38.621 38.460 -0.262 0.000 1.283 387 Y HN -0.106 nan 8.280 nan 0.000 0.563 388 I N 4.120 124.007 120.570 -1.138 0.000 2.378 388 I HA 0.473 4.635 4.170 -0.014 0.000 0.291 388 I C -1.319 174.279 176.117 -0.865 0.000 0.992 388 I CA -0.707 60.164 61.300 -0.716 0.000 1.154 388 I CB 1.053 38.844 38.000 -0.349 0.000 1.315 388 I HN 0.375 nan 8.210 nan 0.000 0.448 389 F N 0.000 119.858 119.950 -0.153 0.000 2.286 389 F HA 0.000 4.519 4.527 -0.013 0.000 0.279 389 F CA 0.000 58.009 58.000 0.015 0.000 1.383 389 F CB 0.000 39.064 39.000 0.107 0.000 1.145 389 F HN 0.000 nan 8.300 nan 0.000 0.574