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 2jk4_1_A DATA FIRST_RESID 1 DATA SEQUENCE MRGSAVPPTY ADLGKSARDV FTKGYGFGLI KLDLKTKSEN GLEFTSSGSA DATA SEQUENCE NTETTKVTGS LETKYRWTEY GLTFTEKWNT DNTLGTEITV EDQLARGLKL DATA SEQUENCE TFDSSFSPNT GKKNAKIKTG YKREHINLGC DMDFDIAGPS IRGALVLGYE DATA SEQUENCE GWLAGYQMNF ETAKSRVTQS NFAVGYKTDE FQLHTNVNDG TEFGGSIYQK DATA SEQUENCE VNKKLETAVN LAWTAGNSNT RFGIAAKYQI DPDACFSAKV NNSSLIGLGY DATA SEQUENCE TQTLKPGIKL TLSALLDGKN VNAGGHKLGL GLEFQARS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.261 176.300 -0.065 0.000 1.140 1 M CA 0.000 55.258 55.300 -0.071 0.000 0.988 1 M CB 0.000 32.553 32.600 -0.079 0.000 1.302 2 R N -0.378 120.079 120.500 -0.072 0.000 4.607 2 R HA 0.549 4.898 4.340 0.016 0.000 0.088 2 R C 0.601 176.869 176.300 -0.054 0.000 0.484 2 R CA 0.297 56.364 56.100 -0.055 0.000 0.725 2 R CB 0.435 30.715 30.300 -0.034 0.000 0.692 2 R HN 1.169 nan 8.270 nan 0.000 0.356 3 G N 0.619 109.396 108.800 -0.038 0.000 2.433 3 G HA2 -0.066 3.903 3.960 0.016 0.000 0.211 3 G HA3 -0.066 3.903 3.960 0.016 0.000 0.211 3 G C -0.254 174.636 174.900 -0.016 0.000 1.214 3 G CA 0.195 45.275 45.100 -0.034 0.000 1.271 3 G HN 0.693 nan 8.290 nan 0.000 0.503 4 S N -1.596 114.100 115.700 -0.006 0.000 3.952 4 S HA 0.807 5.286 4.470 0.016 0.000 0.293 4 S C 0.111 174.739 174.600 0.048 0.000 1.090 4 S CA 0.649 58.854 58.200 0.010 0.000 1.264 4 S CB 1.340 64.541 63.200 0.002 0.000 1.393 4 S HN 2.173 nan 8.310 nan 0.000 0.757 5 A N 0.510 123.366 122.820 0.060 0.000 2.639 5 A HA 0.525 4.854 4.320 0.016 0.000 0.221 5 A C 0.319 177.984 177.584 0.135 0.000 0.879 5 A CA 0.209 52.343 52.037 0.162 0.000 1.189 5 A CB -0.643 18.452 19.000 0.158 0.000 1.231 5 A HN 0.688 nan 8.150 nan 0.000 0.457 6 V N -4.176 115.776 119.914 0.064 0.000 4.255 6 V HA 0.588 4.717 4.120 0.016 0.000 0.186 6 V C -2.277 173.829 176.094 0.021 0.000 1.068 6 V CA -0.933 61.392 62.300 0.042 0.000 1.418 6 V CB -1.628 30.208 31.823 0.022 0.000 1.876 6 V HN 0.197 nan 8.190 nan 0.000 0.469 7 P HA -0.114 nan 4.420 nan 0.000 0.223 7 P C -2.532 174.725 177.300 -0.071 0.000 1.028 7 P CA 0.749 63.800 63.100 -0.083 0.000 0.774 7 P CB -0.682 30.958 31.700 -0.099 0.000 0.541 8 P HA 0.035 nan 4.420 nan 0.000 0.338 8 P C 0.778 178.051 177.300 -0.044 0.000 1.428 8 P CA 0.995 64.086 63.100 -0.016 0.000 0.867 8 P CB 0.303 32.061 31.700 0.097 0.000 2.125 9 T N -1.857 112.713 114.554 0.027 0.000 3.042 9 T HA -0.006 4.354 4.350 0.016 0.000 0.245 9 T C 1.546 176.256 174.700 0.016 0.000 1.029 9 T CA 0.767 62.892 62.100 0.041 0.000 1.120 9 T CB -0.975 67.953 68.868 0.101 0.000 0.917 9 T HN 0.406 nan 8.240 nan 0.000 0.467 10 Y N 2.139 122.445 120.300 0.010 0.000 2.665 10 Y HA 0.574 5.134 4.550 0.016 0.000 0.320 10 Y C 1.561 177.452 175.900 -0.015 0.000 1.204 10 Y CA -0.740 57.359 58.100 -0.002 0.000 1.315 10 Y CB -1.170 37.286 38.460 -0.006 0.000 1.033 10 Y HN 0.169 nan 8.280 nan 0.000 0.509 11 A N 1.993 124.509 122.820 -0.507 0.000 3.172 11 A HA -0.360 3.970 4.320 0.016 0.000 0.192 11 A C 2.227 179.670 177.584 -0.234 0.000 0.754 11 A CA 1.888 53.645 52.037 -0.466 0.000 1.183 11 A CB -1.440 17.378 19.000 -0.304 0.000 0.751 11 A HN 0.645 nan 8.150 nan 0.000 0.513 12 D N -0.678 119.606 120.400 -0.193 0.000 2.322 12 D HA -0.157 4.492 4.640 0.016 0.000 0.210 12 D C 1.582 177.913 176.300 0.053 0.000 0.983 12 D CA 1.801 55.851 54.000 0.083 0.000 0.902 12 D CB -0.212 40.564 40.800 -0.041 0.000 0.905 12 D HN 0.244 nan 8.370 nan 0.000 0.483 13 L N 0.416 121.581 121.223 -0.096 0.000 2.141 13 L HA 0.081 4.430 4.340 0.016 0.000 0.209 13 L C 2.799 179.727 176.870 0.096 0.000 1.094 13 L CA 1.801 56.639 54.840 -0.003 0.000 0.763 13 L CB -0.764 41.320 42.059 0.041 0.000 0.908 13 L HN 0.194 nan 8.230 nan 0.000 0.437 14 G N -1.309 107.590 108.800 0.164 0.000 2.743 14 G HA2 -0.021 3.949 3.960 0.016 0.000 0.206 14 G HA3 -0.021 3.949 3.960 0.016 0.000 0.206 14 G C 1.553 176.586 174.900 0.222 0.000 1.115 14 G CA -0.157 45.075 45.100 0.219 0.000 0.782 14 G HN 0.282 nan 8.290 nan 0.000 0.524 15 K N 0.826 121.378 120.400 0.252 0.000 2.217 15 K HA 0.033 4.362 4.320 0.016 0.000 0.202 15 K C 2.422 179.340 176.600 0.529 0.000 1.051 15 K CA 1.231 57.679 56.287 0.269 0.000 0.952 15 K CB 0.047 32.519 32.500 -0.047 0.000 0.736 15 K HN 0.270 nan 8.250 nan 0.000 0.453 16 S N 0.148 116.151 115.700 0.506 0.000 2.483 16 S HA 0.137 4.616 4.470 0.016 0.000 0.221 16 S C 1.952 176.588 174.600 0.059 0.000 1.030 16 S CA 0.418 58.645 58.200 0.045 0.000 0.925 16 S CB 0.119 62.870 63.200 -0.749 0.000 0.795 16 S HN 0.293 nan 8.310 nan 0.000 0.511 17 A N 2.474 125.356 122.820 0.103 0.000 1.872 17 A HA 0.041 4.371 4.320 0.016 0.000 0.214 17 A C 2.171 179.855 177.584 0.167 0.000 1.187 17 A CA 1.390 53.493 52.037 0.110 0.000 0.614 17 A CB -0.799 18.258 19.000 0.095 0.000 0.826 17 A HN 0.602 nan 8.150 nan 0.000 0.442 18 R N 0.068 120.670 120.500 0.169 0.000 2.127 18 R HA -0.227 4.123 4.340 0.016 0.000 0.238 18 R C 1.646 178.084 176.300 0.229 0.000 1.134 18 R CA 2.123 58.344 56.100 0.201 0.000 0.975 18 R CB -0.386 30.006 30.300 0.153 0.000 0.865 18 R HN 0.566 nan 8.270 nan 0.000 0.447 19 D N -0.664 119.848 120.400 0.187 0.000 2.277 19 D HA -0.079 4.570 4.640 0.016 0.000 0.208 19 D C 1.493 177.862 176.300 0.114 0.000 0.962 19 D CA 0.690 54.782 54.000 0.153 0.000 0.865 19 D CB 0.328 41.227 40.800 0.166 0.000 0.939 19 D HN 0.147 nan 8.370 nan 0.000 0.510 20 V N -0.256 119.734 119.914 0.128 0.000 3.125 20 V HA 0.068 4.197 4.120 0.016 0.000 0.249 20 V C 1.703 177.889 176.094 0.154 0.000 1.113 20 V CA 0.655 63.022 62.300 0.111 0.000 1.106 20 V CB -0.498 31.383 31.823 0.098 0.000 0.768 20 V HN 0.227 nan 8.190 nan 0.000 0.468 21 F N 1.077 121.055 119.950 0.047 0.000 2.456 21 F HA -0.060 4.475 4.527 0.013 0.000 0.298 21 F C 2.383 178.202 175.800 0.031 0.000 1.104 21 F CA 1.541 59.559 58.000 0.029 0.000 1.435 21 F CB -0.326 38.676 39.000 0.004 0.000 1.078 21 F HN 0.124 nan 8.300 nan 0.000 0.546 22 T N 0.490 115.029 114.554 -0.024 0.000 2.848 22 T HA -0.318 4.041 4.350 0.016 0.000 0.269 22 T C 1.480 176.028 174.700 -0.254 0.000 1.081 22 T CA 1.067 63.102 62.100 -0.109 0.000 1.125 22 T CB -0.748 68.125 68.868 0.009 0.000 0.848 22 T HN 0.309 nan 8.240 nan 0.000 0.503 23 K N 1.190 121.446 120.400 -0.240 0.000 2.620 23 K HA 0.248 4.577 4.320 0.016 0.000 0.234 23 K C 0.856 177.236 176.600 -0.366 0.000 1.194 23 K CA 0.330 56.467 56.287 -0.249 0.000 1.186 23 K CB -1.297 31.147 32.500 -0.094 0.000 1.270 23 K HN 0.525 nan 8.250 nan 0.000 0.235 24 G N 1.488 110.045 108.800 -0.406 0.000 2.914 24 G HA2 -0.317 3.652 3.960 0.016 0.000 0.254 24 G HA3 -0.317 3.652 3.960 0.016 0.000 0.254 24 G C -0.807 173.871 174.900 -0.369 0.000 1.449 24 G CA -0.520 44.362 45.100 -0.365 0.000 0.925 24 G HN 0.455 nan 8.290 nan 0.000 0.555 25 Y N 2.280 122.355 120.300 -0.374 0.000 2.573 25 Y HA 0.444 5.001 4.550 0.012 0.000 0.346 25 Y C 1.495 177.251 175.900 -0.241 0.000 1.198 25 Y CA 0.503 58.447 58.100 -0.259 0.000 1.627 25 Y CB -0.178 38.239 38.460 -0.072 0.000 1.457 25 Y HN 1.912 nan 8.280 nan 0.000 0.483 26 G N 1.796 110.451 108.800 -0.242 0.000 2.785 26 G HA2 -0.279 3.690 3.960 0.016 0.000 0.685 26 G HA3 -0.279 3.690 3.960 0.016 0.000 0.685 26 G C 0.457 175.155 174.900 -0.335 0.000 1.480 26 G CA -0.329 44.520 45.100 -0.418 0.000 0.915 26 G HN 0.510 nan 8.290 nan 0.000 0.576 27 F N 0.786 120.715 119.950 -0.036 0.000 2.234 27 F HA 0.273 4.804 4.527 0.008 0.000 0.299 27 F C 2.140 177.923 175.800 -0.028 0.000 1.087 27 F CA 0.984 58.955 58.000 -0.050 0.000 1.340 27 F CB 0.117 39.100 39.000 -0.027 0.000 1.031 27 F HN 0.910 nan 8.300 nan 0.000 0.500 28 G N 1.337 110.197 108.800 0.100 0.000 3.298 28 G HA2 0.545 4.514 3.960 0.016 0.000 0.303 28 G HA3 0.545 4.514 3.960 0.016 0.000 0.303 28 G C -1.381 173.539 174.900 0.034 0.000 1.668 28 G CA -0.474 44.669 45.100 0.072 0.000 0.733 28 G HN 0.238 nan 8.290 nan 0.000 0.453 29 L N -0.348 120.885 121.223 0.016 0.000 2.765 29 L HA 0.597 4.946 4.340 0.016 0.000 0.254 29 L C -1.323 175.567 176.870 0.033 0.000 0.939 29 L CA -1.477 53.373 54.840 0.016 0.000 0.949 29 L CB 1.135 43.192 42.059 -0.003 0.000 1.521 29 L HN 0.066 nan 8.230 nan 0.000 0.434 30 I N 1.238 121.831 120.570 0.038 0.000 2.331 30 I HA 0.484 4.663 4.170 0.016 0.000 0.292 30 I C -0.289 175.873 176.117 0.075 0.000 0.998 30 I CA -0.348 60.985 61.300 0.056 0.000 1.267 30 I CB 0.962 38.986 38.000 0.039 0.000 1.386 30 I HN 0.711 nan 8.210 nan 0.000 0.476 31 K N 6.622 127.106 120.400 0.141 0.000 2.675 31 K HA 0.404 4.733 4.320 0.016 0.000 0.224 31 K C -0.804 175.926 176.600 0.217 0.000 1.003 31 K CA -0.513 55.869 56.287 0.158 0.000 1.034 31 K CB 2.136 34.718 32.500 0.137 0.000 1.218 31 K HN 0.517 nan 8.250 nan 0.000 0.507 32 L N 3.872 125.170 121.223 0.123 0.000 2.385 32 L HA 0.176 4.525 4.340 0.016 0.000 0.285 32 L C -1.002 175.939 176.870 0.117 0.000 1.125 32 L CA -0.245 54.665 54.840 0.116 0.000 0.890 32 L CB 0.122 42.215 42.059 0.057 0.000 1.251 32 L HN 0.460 nan 8.230 nan 0.000 0.445 33 D N 5.691 126.204 120.400 0.188 0.000 2.317 33 D HA 0.397 5.046 4.640 0.016 0.000 0.234 33 D C -0.641 175.758 176.300 0.166 0.000 1.112 33 D CA -0.037 54.055 54.000 0.154 0.000 0.840 33 D CB 1.631 42.534 40.800 0.172 0.000 1.078 33 D HN 0.211 nan 8.370 nan 0.000 0.486 34 L N 2.263 123.565 121.223 0.132 0.000 2.280 34 L HA 0.366 4.716 4.340 0.016 0.000 0.287 34 L C 0.445 177.421 176.870 0.177 0.000 1.023 34 L CA -0.490 54.474 54.840 0.208 0.000 0.819 34 L CB 0.911 43.041 42.059 0.119 0.000 1.212 34 L HN 0.121 nan 8.230 nan 0.000 0.420 35 K N 2.024 122.538 120.400 0.190 0.000 2.159 35 K HA 0.776 5.105 4.320 0.016 0.000 0.266 35 K C -0.590 176.108 176.600 0.164 0.000 0.975 35 K CA -0.270 56.103 56.287 0.144 0.000 0.865 35 K CB 1.118 33.681 32.500 0.105 0.000 1.087 35 K HN 0.731 nan 8.250 nan 0.000 0.446 36 T N 1.918 116.580 114.554 0.180 0.000 2.633 36 T HA 0.544 4.903 4.350 0.016 0.000 0.262 36 T C -1.175 173.682 174.700 0.262 0.000 0.920 36 T CA -0.921 61.303 62.100 0.208 0.000 1.062 36 T CB 1.361 70.344 68.868 0.191 0.000 1.390 36 T HN 0.527 nan 8.240 nan 0.000 0.549 37 K N -0.188 120.435 120.400 0.373 0.000 2.960 37 K HA 0.358 4.687 4.320 0.016 0.000 0.296 37 K C -2.196 174.639 176.600 0.391 0.000 1.092 37 K CA -0.442 56.065 56.287 0.367 0.000 0.847 37 K CB 1.270 33.853 32.500 0.138 0.000 1.458 37 K HN 0.703 nan 8.250 nan 0.000 0.359 38 S N 0.984 116.886 115.700 0.337 0.000 2.549 38 S HA 0.234 4.714 4.470 0.016 0.000 0.280 38 S C 0.400 175.087 174.600 0.144 0.000 1.109 38 S CA -0.602 57.767 58.200 0.282 0.000 0.905 38 S CB 1.790 65.262 63.200 0.452 0.000 1.081 38 S HN 0.657 nan 8.310 nan 0.000 0.477 39 E N 1.782 122.044 120.200 0.104 0.000 2.347 39 E HA -0.145 4.214 4.350 0.016 0.000 0.196 39 E C 1.281 177.918 176.600 0.062 0.000 1.008 39 E CA 0.616 57.055 56.400 0.064 0.000 0.852 39 E CB 0.006 29.734 29.700 0.046 0.000 0.783 39 E HN 0.521 nan 8.360 nan 0.000 0.505 40 N N 0.234 118.987 118.700 0.089 0.000 2.635 40 N HA -0.105 4.644 4.740 0.016 0.000 0.191 40 N C 0.784 176.356 175.510 0.104 0.000 1.155 40 N CA 1.300 54.403 53.050 0.088 0.000 0.927 40 N CB 0.010 38.560 38.487 0.105 0.000 0.976 40 N HN 0.330 nan 8.380 nan 0.000 0.448 41 G N -0.891 107.966 108.800 0.094 0.000 2.144 41 G HA2 -0.203 3.766 3.960 0.016 0.000 0.218 41 G HA3 -0.203 3.766 3.960 0.016 0.000 0.218 41 G C -0.402 174.592 174.900 0.157 0.000 0.988 41 G CA 0.097 45.258 45.100 0.100 0.000 0.659 41 G HN 0.265 nan 8.290 nan 0.000 0.522 42 L N 1.068 122.333 121.223 0.070 0.000 2.276 42 L HA 0.644 4.994 4.340 0.016 0.000 0.286 42 L C -0.066 176.417 176.870 -0.646 0.000 1.024 42 L CA -0.937 53.805 54.840 -0.163 0.000 0.826 42 L CB 1.291 43.309 42.059 -0.068 0.000 1.211 42 L HN 0.018 nan 8.230 nan 0.000 0.422 43 E N 2.830 122.662 120.200 -0.613 0.000 2.277 43 E HA 0.648 5.008 4.350 0.016 0.000 0.274 43 E C -1.111 174.951 176.600 -0.896 0.000 1.022 43 E CA -0.033 56.040 56.400 -0.545 0.000 0.853 43 E CB 1.292 30.862 29.700 -0.217 0.000 1.086 43 E HN 0.187 nan 8.360 nan 0.000 0.397 44 F N -0.149 119.802 119.950 0.002 0.000 2.620 44 F HA 0.671 5.207 4.527 0.015 0.000 0.320 44 F C -0.275 175.505 175.800 -0.032 0.000 1.069 44 F CA -0.912 57.067 58.000 -0.035 0.000 0.953 44 F CB 2.356 41.335 39.000 -0.035 0.000 1.322 44 F HN 0.250 nan 8.300 nan 0.000 0.479 45 T N -1.412 113.224 114.554 0.136 0.000 3.829 45 T HA 0.371 4.730 4.350 0.016 0.000 0.332 45 T C -1.016 173.697 174.700 0.021 0.000 0.845 45 T CA -0.720 61.417 62.100 0.061 0.000 1.010 45 T CB 0.916 69.791 68.868 0.013 0.000 1.051 45 T HN 0.598 nan 8.240 nan 0.000 0.465 46 S N 2.024 117.743 115.700 0.032 0.000 2.565 46 S HA 0.890 5.369 4.470 0.016 0.000 0.290 46 S C -0.420 174.184 174.600 0.007 0.000 1.150 46 S CA -0.342 57.857 58.200 -0.002 0.000 1.058 46 S CB 0.831 64.018 63.200 -0.021 0.000 1.032 46 S HN 0.814 nan 8.310 nan 0.000 0.510 47 S N 1.412 117.109 115.700 -0.005 0.000 2.556 47 S HA 0.762 5.242 4.470 0.016 0.000 0.271 47 S C -0.576 174.022 174.600 -0.003 0.000 1.135 47 S CA -0.848 57.354 58.200 0.003 0.000 0.858 47 S CB 1.849 65.046 63.200 -0.005 0.000 1.114 47 S HN 0.980 nan 8.310 nan 0.000 0.468 48 G N 1.684 110.487 108.800 0.006 0.000 2.824 48 G HA2 0.516 4.486 3.960 0.016 0.000 0.288 48 G HA3 0.516 4.486 3.960 0.016 0.000 0.288 48 G C -0.648 174.260 174.900 0.013 0.000 1.554 48 G CA -0.593 44.508 45.100 0.003 0.000 1.107 48 G HN 0.688 nan 8.290 nan 0.000 0.566 49 S N 0.486 116.189 115.700 0.004 0.000 2.585 49 S HA 0.774 5.254 4.470 0.016 0.000 0.277 49 S C 0.269 174.873 174.600 0.006 0.000 1.241 49 S CA -0.386 57.817 58.200 0.005 0.000 1.041 49 S CB 2.428 65.618 63.200 -0.017 0.000 0.987 49 S HN 1.464 nan 8.310 nan 0.000 0.512 50 A N 2.567 125.394 122.820 0.012 0.000 3.159 50 A HA 0.512 4.841 4.320 0.016 0.000 0.330 50 A C -0.232 177.357 177.584 0.008 0.000 1.032 50 A CA -0.980 51.064 52.037 0.011 0.000 0.841 50 A CB -0.583 18.427 19.000 0.016 0.000 1.093 50 A HN 0.796 nan 8.150 nan 0.000 0.478 51 N N 0.964 119.664 118.700 -0.000 0.000 2.260 51 N HA 0.294 5.044 4.740 0.016 0.000 0.230 51 N C 0.889 176.402 175.510 0.006 0.000 1.323 51 N CA 1.320 54.367 53.050 -0.004 0.000 0.897 51 N CB 0.001 38.480 38.487 -0.013 0.000 1.146 51 N HN 0.720 nan 8.380 nan 0.000 0.460 52 T N -2.544 112.016 114.554 0.010 0.000 3.852 52 T HA -0.314 4.046 4.350 0.016 0.000 0.361 52 T C 0.418 175.133 174.700 0.025 0.000 0.759 52 T CA 1.326 63.440 62.100 0.023 0.000 1.899 52 T CB -2.161 66.719 68.868 0.019 0.000 1.822 52 T HN 0.805 nan 8.240 nan 0.000 0.778 53 E N -0.194 120.022 120.200 0.026 0.000 3.989 53 E HA -0.380 3.979 4.350 0.016 0.000 0.213 53 E C 1.118 177.730 176.600 0.021 0.000 1.243 53 E CA 2.690 59.106 56.400 0.027 0.000 2.156 53 E CB -1.983 27.737 29.700 0.033 0.000 1.852 53 E HN 1.089 nan 8.360 nan 0.000 0.298 54 T N -3.103 111.463 114.554 0.020 0.000 3.209 54 T HA 0.241 4.601 4.350 0.016 0.000 0.295 54 T C 0.743 175.451 174.700 0.013 0.000 0.977 54 T CA 0.436 62.545 62.100 0.016 0.000 0.922 54 T CB 0.508 69.385 68.868 0.016 0.000 1.152 54 T HN 0.123 nan 8.240 nan 0.000 0.527 55 T N 2.208 116.771 114.554 0.014 0.000 3.252 55 T HA 0.297 4.656 4.350 0.016 0.000 0.250 55 T C 0.041 174.746 174.700 0.009 0.000 1.123 55 T CA 0.018 62.125 62.100 0.012 0.000 1.006 55 T CB -0.161 68.715 68.868 0.014 0.000 0.992 55 T HN 0.169 nan 8.240 nan 0.000 0.547 56 K N 1.104 121.509 120.400 0.007 0.000 2.663 56 K HA 0.209 4.539 4.320 0.016 0.000 0.267 56 K C -2.073 174.529 176.600 0.004 0.000 1.004 56 K CA -0.331 55.958 56.287 0.004 0.000 0.947 56 K CB 1.106 33.607 32.500 0.002 0.000 1.372 56 K HN -0.101 nan 8.250 nan 0.000 0.411 57 V N 3.377 123.293 119.914 0.003 0.000 2.384 57 V HA 0.667 4.796 4.120 0.016 0.000 0.287 57 V C 0.134 176.228 176.094 0.001 0.000 1.020 57 V CA -0.558 61.744 62.300 0.003 0.000 0.850 57 V CB 1.385 33.211 31.823 0.004 0.000 0.987 57 V HN 0.870 nan 8.190 nan 0.000 0.436 58 T N 1.096 115.649 114.554 -0.001 0.000 2.909 58 T HA 0.821 5.180 4.350 0.016 0.000 0.299 58 T C -0.222 174.477 174.700 -0.002 0.000 1.073 58 T CA -0.548 61.551 62.100 -0.003 0.000 0.999 58 T CB 2.095 70.958 68.868 -0.009 0.000 1.098 58 T HN 0.942 nan 8.240 nan 0.000 0.477 59 G N 0.640 109.441 108.800 0.001 0.000 2.609 59 G HA2 0.571 4.541 3.960 0.016 0.000 0.308 59 G HA3 0.571 4.541 3.960 0.016 0.000 0.308 59 G C -1.030 173.873 174.900 0.006 0.000 1.369 59 G CA -0.836 44.265 45.100 0.003 0.000 0.958 59 G HN 0.805 nan 8.290 nan 0.000 0.499 60 S N 1.680 117.379 115.700 -0.000 0.000 2.756 60 S HA 0.533 5.012 4.470 0.016 0.000 0.303 60 S C -0.426 174.171 174.600 -0.004 0.000 1.135 60 S CA -0.573 57.627 58.200 0.001 0.000 1.066 60 S CB 0.804 63.995 63.200 -0.016 0.000 1.008 60 S HN 0.627 nan 8.310 nan 0.000 0.482 61 L N 2.475 123.701 121.223 0.005 0.000 2.356 61 L HA 0.765 5.114 4.340 0.016 0.000 0.277 61 L C -0.172 176.652 176.870 -0.076 0.000 0.996 61 L CA -0.945 53.879 54.840 -0.026 0.000 0.822 61 L CB 1.370 43.416 42.059 -0.021 0.000 1.256 61 L HN 0.590 nan 8.230 nan 0.000 0.413 62 E N 1.195 121.321 120.200 -0.124 0.000 2.320 62 E HA 0.779 5.138 4.350 0.016 0.000 0.264 62 E C -1.140 175.284 176.600 -0.294 0.000 0.923 62 E CA -0.877 55.389 56.400 -0.224 0.000 0.796 62 E CB 2.295 31.927 29.700 -0.113 0.000 1.262 62 E HN 0.417 nan 8.360 nan 0.000 0.428 63 T N 0.775 115.077 114.554 -0.421 0.000 2.863 63 T HA 0.441 4.800 4.350 0.016 0.000 0.285 63 T C -0.947 173.659 174.700 -0.157 0.000 1.009 63 T CA -0.940 60.975 62.100 -0.308 0.000 0.989 63 T CB 1.168 69.742 68.868 -0.490 0.000 1.004 63 T HN 0.341 nan 8.240 nan 0.000 0.455 64 K N 1.873 122.180 120.400 -0.156 0.000 2.378 64 K HA 0.552 4.882 4.320 0.016 0.000 0.252 64 K C -1.718 174.876 176.600 -0.010 0.000 0.931 64 K CA -0.971 55.277 56.287 -0.066 0.000 0.794 64 K CB 2.217 34.664 32.500 -0.089 0.000 1.181 64 K HN 0.540 nan 8.250 nan 0.000 0.425 65 Y N 1.991 122.274 120.300 -0.028 0.000 2.391 65 Y HA 0.374 4.933 4.550 0.015 0.000 0.341 65 Y C -1.139 174.815 175.900 0.090 0.000 0.965 65 Y CA -1.214 56.901 58.100 0.026 0.000 1.067 65 Y CB 1.545 40.082 38.460 0.128 0.000 1.199 65 Y HN 0.455 nan 8.280 nan 0.000 0.450 66 R N 5.622 125.807 120.500 -0.525 0.000 2.343 66 R HA 0.231 4.580 4.340 0.016 0.000 0.320 66 R C -2.058 173.792 176.300 -0.749 0.000 0.956 66 R CA -0.563 55.251 56.100 -0.476 0.000 0.836 66 R CB 0.794 30.951 30.300 -0.239 0.000 1.151 66 R HN 0.885 nan 8.270 nan 0.000 0.450 67 W N 5.559 126.439 121.300 -0.699 0.000 2.361 67 W HA 0.215 4.884 4.660 0.015 0.000 0.314 67 W C -0.618 175.712 176.519 -0.316 0.000 1.041 67 W CA 0.322 57.378 57.345 -0.481 0.000 1.241 67 W CB 1.220 30.554 29.460 -0.211 0.000 1.279 67 W HN 0.712 nan 8.180 nan 0.000 0.436 68 T N 3.504 117.660 114.554 -0.664 0.000 0.541 68 T HA -0.236 4.123 4.350 0.016 0.000 0.774 68 T C 0.878 175.275 174.700 -0.504 0.000 0.992 68 T CA 0.592 62.222 62.100 -0.782 0.000 4.077 68 T CB 0.095 68.192 68.868 -1.285 0.000 2.303 68 T HN 0.660 nan 8.240 nan 0.000 0.398 69 E N 1.045 120.966 120.200 -0.465 0.000 2.153 69 E HA -0.129 4.231 4.350 0.016 0.000 0.194 69 E C 1.819 178.344 176.600 -0.126 0.000 0.988 69 E CA 2.226 58.492 56.400 -0.223 0.000 0.811 69 E CB -0.123 29.507 29.700 -0.116 0.000 0.746 69 E HN 0.993 nan 8.360 nan 0.000 0.466 70 Y N -1.331 118.962 120.300 -0.011 0.000 2.524 70 Y HA 0.465 5.024 4.550 0.016 0.000 0.270 70 Y C 1.759 177.709 175.900 0.084 0.000 1.094 70 Y CA 0.018 58.133 58.100 0.026 0.000 1.276 70 Y CB -0.959 37.516 38.460 0.025 0.000 1.130 70 Y HN -0.138 nan 8.280 nan 0.000 0.536 71 G N 2.715 111.455 108.800 -0.099 0.000 2.272 71 G HA2 0.175 4.145 3.960 0.016 0.000 0.157 71 G HA3 0.175 4.145 3.960 0.016 0.000 0.157 71 G C 0.277 175.315 174.900 0.229 0.000 1.677 71 G CA 1.695 47.004 45.100 0.348 0.000 0.982 71 G HN 0.456 nan 8.290 nan 0.000 0.382 72 L N -3.660 117.691 121.223 0.214 0.000 2.311 72 L HA 0.857 5.206 4.340 0.016 0.000 0.245 72 L C -0.908 175.888 176.870 -0.124 0.000 1.181 72 L CA -0.921 53.886 54.840 -0.054 0.000 1.167 72 L CB 1.362 43.262 42.059 -0.266 0.000 1.646 72 L HN 0.479 nan 8.230 nan 0.000 0.491 73 T N -1.359 112.989 114.554 -0.343 0.000 3.705 73 T HA 0.556 4.915 4.350 0.016 0.000 0.342 73 T C -1.241 173.249 174.700 -0.350 0.000 1.043 73 T CA -0.203 61.741 62.100 -0.260 0.000 1.071 73 T CB 0.565 69.338 68.868 -0.160 0.000 1.124 73 T HN 0.303 nan 8.240 nan 0.000 0.467 74 F N 1.553 121.530 119.950 0.046 0.000 2.427 74 F HA 0.567 5.103 4.527 0.015 0.000 0.346 74 F C 0.795 176.664 175.800 0.116 0.000 1.120 74 F CA -0.645 57.422 58.000 0.112 0.000 1.033 74 F CB 2.016 41.126 39.000 0.182 0.000 1.126 74 F HN 0.465 nan 8.300 nan 0.000 0.462 75 T N 2.845 117.544 114.554 0.241 0.000 2.874 75 T HA 0.251 4.611 4.350 0.016 0.000 0.321 75 T C -0.364 174.456 174.700 0.200 0.000 1.075 75 T CA -0.598 61.597 62.100 0.158 0.000 0.966 75 T CB 0.255 69.166 68.868 0.071 0.000 1.001 75 T HN 0.322 nan 8.240 nan 0.000 0.476 76 E N 2.838 123.167 120.200 0.217 0.000 1.932 76 E HA 0.152 4.511 4.350 0.016 0.000 0.259 76 E C -0.041 176.672 176.600 0.187 0.000 1.099 76 E CA -0.257 56.353 56.400 0.349 0.000 0.970 76 E CB 0.182 30.271 29.700 0.647 0.000 1.143 76 E HN 0.400 nan 8.360 nan 0.000 0.441 77 K N 2.787 123.304 120.400 0.196 0.000 2.155 77 K HA 0.076 4.405 4.320 0.016 0.000 0.240 77 K C -0.086 176.672 176.600 0.263 0.000 1.193 77 K CA -0.448 55.901 56.287 0.103 0.000 1.104 77 K CB 0.176 32.709 32.500 0.055 0.000 1.558 77 K HN 0.298 nan 8.250 nan 0.000 0.313 78 W N 1.305 122.638 121.300 0.054 0.000 1.585 78 W HA 0.138 4.806 4.660 0.014 0.000 0.446 78 W C 0.631 177.162 176.519 0.020 0.000 2.043 78 W CA -0.440 56.936 57.345 0.053 0.000 2.247 78 W CB -0.587 28.912 29.460 0.064 0.000 1.713 78 W HN 0.411 nan 8.180 nan 0.000 0.846 79 N N -2.991 115.898 118.700 0.316 0.000 3.373 79 N HA 0.261 5.010 4.740 0.016 0.000 0.275 79 N C -1.778 173.811 175.510 0.132 0.000 1.489 79 N CA -0.432 52.711 53.050 0.155 0.000 0.872 79 N CB 1.367 39.898 38.487 0.075 0.000 1.555 79 N HN 0.237 nan 8.380 nan 0.000 0.500 80 T N -1.475 113.125 114.554 0.077 0.000 3.209 80 T HA 0.603 4.962 4.350 0.016 0.000 0.366 80 T C -0.940 173.782 174.700 0.036 0.000 1.293 80 T CA -0.422 61.715 62.100 0.061 0.000 1.417 80 T CB 0.523 69.423 68.868 0.054 0.000 1.013 80 T HN 0.471 nan 8.240 nan 0.000 0.572 81 D N 1.503 121.924 120.400 0.034 0.000 1.760 81 D HA 0.022 4.672 4.640 0.016 0.000 0.112 81 D C 0.626 176.938 176.300 0.021 0.000 1.456 81 D CA 0.128 54.141 54.000 0.021 0.000 0.564 81 D CB -0.275 40.531 40.800 0.010 0.000 3.258 81 D HN 0.516 nan 8.370 nan 0.000 0.191 82 N N -1.832 116.875 118.700 0.010 0.000 2.629 82 N HA 0.018 4.768 4.740 0.016 0.000 0.371 82 N C -1.298 174.186 175.510 -0.044 0.000 0.554 82 N CA 0.786 53.832 53.050 -0.007 0.000 1.804 82 N CB 0.837 39.330 38.487 0.010 0.000 1.251 82 N HN 0.234 nan 8.380 nan 0.000 1.948 83 T N -0.231 114.285 114.554 -0.064 0.000 2.769 83 T HA 0.509 4.869 4.350 0.016 0.000 0.306 83 T C -2.275 172.305 174.700 -0.201 0.000 1.859 83 T CA -0.443 61.535 62.100 -0.205 0.000 1.001 83 T CB 0.398 69.125 68.868 -0.235 0.000 1.946 83 T HN 0.185 nan 8.240 nan 0.000 0.523 84 L N 0.401 121.328 121.223 -0.494 0.000 2.630 84 L HA 1.012 5.361 4.340 0.016 0.000 0.249 84 L C 0.591 177.331 176.870 -0.216 0.000 1.130 84 L CA 0.298 55.035 54.840 -0.172 0.000 0.987 84 L CB 1.381 43.565 42.059 0.208 0.000 1.575 84 L HN 1.343 nan 8.230 nan 0.000 0.386 85 G N -1.175 107.748 108.800 0.205 0.000 2.337 85 G HA2 0.516 4.486 3.960 0.016 0.000 0.298 85 G HA3 0.516 4.486 3.960 0.016 0.000 0.298 85 G C -1.444 173.620 174.900 0.273 0.000 1.335 85 G CA 0.106 45.371 45.100 0.275 0.000 0.875 85 G HN 0.884 nan 8.290 nan 0.000 0.579 86 T N -2.531 112.171 114.554 0.247 0.000 2.787 86 T HA 0.826 5.185 4.350 0.016 0.000 0.297 86 T C -1.253 173.578 174.700 0.220 0.000 1.221 86 T CA -0.713 61.538 62.100 0.251 0.000 1.006 86 T CB 2.667 71.701 68.868 0.277 0.000 1.328 86 T HN 0.687 nan 8.240 nan 0.000 0.509 87 E N 0.091 120.431 120.200 0.233 0.000 2.292 87 E HA 0.530 4.889 4.350 0.016 0.000 0.272 87 E C -1.172 175.510 176.600 0.136 0.000 0.881 87 E CA -0.779 55.719 56.400 0.164 0.000 0.754 87 E CB 2.494 32.243 29.700 0.081 0.000 1.201 87 E HN 0.568 nan 8.360 nan 0.000 0.425 88 I N 2.508 123.115 120.570 0.062 0.000 2.420 88 I HA 0.223 4.403 4.170 0.016 0.000 0.282 88 I C -0.395 175.609 176.117 -0.189 0.000 1.019 88 I CA -0.560 60.597 61.300 -0.237 0.000 1.130 88 I CB 1.665 39.673 38.000 0.013 0.000 1.262 88 I HN 0.325 nan 8.210 nan 0.000 0.454 89 T N 5.500 119.868 114.554 -0.311 0.000 2.817 89 T HA 0.398 4.758 4.350 0.016 0.000 0.293 89 T C 0.091 174.707 174.700 -0.140 0.000 0.964 89 T CA -0.405 61.597 62.100 -0.163 0.000 1.085 89 T CB 1.818 70.603 68.868 -0.139 0.000 0.921 89 T HN 0.199 nan 8.240 nan 0.000 0.502 90 V N 5.046 124.929 119.914 -0.051 0.000 2.384 90 V HA 0.433 4.562 4.120 0.016 0.000 0.287 90 V C -0.045 176.048 176.094 -0.001 0.000 1.020 90 V CA -0.870 61.418 62.300 -0.019 0.000 0.850 90 V CB 1.243 33.077 31.823 0.018 0.000 0.987 90 V HN 0.900 nan 8.190 nan 0.000 0.436 91 E N 2.540 122.748 120.200 0.014 0.000 2.222 91 E HA 0.411 4.771 4.350 0.016 0.000 0.267 91 E C -0.380 176.243 176.600 0.037 0.000 0.884 91 E CA -0.689 55.727 56.400 0.026 0.000 0.764 91 E CB 2.677 32.396 29.700 0.031 0.000 1.169 91 E HN 0.421 nan 8.360 nan 0.000 0.413 92 D N 0.689 121.102 120.400 0.021 0.000 2.162 92 D HA -0.023 4.626 4.640 0.016 0.000 0.205 92 D C -0.065 176.254 176.300 0.032 0.000 0.964 92 D CA 1.368 55.376 54.000 0.013 0.000 0.847 92 D CB 0.554 41.342 40.800 -0.020 0.000 0.988 92 D HN 0.337 nan 8.370 nan 0.000 0.480 93 Q N -1.401 118.423 119.800 0.041 0.000 3.052 93 Q HA 0.033 4.383 4.340 0.016 0.000 0.309 93 Q C 0.069 176.096 176.000 0.045 0.000 0.876 93 Q CA -0.366 55.467 55.803 0.050 0.000 0.796 93 Q CB -0.066 28.692 28.738 0.033 0.000 1.564 93 Q HN 0.146 nan 8.270 nan 0.000 0.469 94 L N 1.084 122.334 121.223 0.044 0.000 2.127 94 L HA -0.007 4.342 4.340 0.016 0.000 0.211 94 L C 1.144 178.032 176.870 0.031 0.000 1.089 94 L CA 2.241 57.102 54.840 0.034 0.000 0.757 94 L CB -0.167 41.910 42.059 0.029 0.000 0.899 94 L HN 0.652 nan 8.230 nan 0.000 0.434 95 A N 0.922 123.761 122.820 0.032 0.000 3.004 95 A HA 0.114 4.444 4.320 0.016 0.000 0.252 95 A C 1.258 178.871 177.584 0.048 0.000 1.802 95 A CA 0.364 52.420 52.037 0.033 0.000 1.424 95 A CB -0.944 18.074 19.000 0.029 0.000 1.005 95 A HN 0.738 nan 8.150 nan 0.000 0.631 96 R N -0.511 120.019 120.500 0.049 0.000 2.875 96 R HA -0.368 3.981 4.340 0.016 0.000 0.262 96 R C 1.468 177.823 176.300 0.091 0.000 0.863 96 R CA 1.804 57.944 56.100 0.068 0.000 0.670 96 R CB -2.439 27.904 30.300 0.072 0.000 0.590 96 R HN 1.991 nan 8.270 nan 0.000 0.337 97 G N 2.275 111.158 108.800 0.138 0.000 2.582 97 G HA2 -0.306 3.663 3.960 0.016 0.000 0.288 97 G HA3 -0.306 3.663 3.960 0.016 0.000 0.288 97 G C 0.160 175.161 174.900 0.169 0.000 1.247 97 G CA 1.115 46.310 45.100 0.159 0.000 0.972 97 G HN 1.090 nan 8.290 nan 0.000 0.557 98 L N -1.936 119.224 121.223 -0.105 0.000 2.322 98 L HA 0.890 5.239 4.340 0.016 0.000 0.279 98 L C -0.216 176.640 176.870 -0.023 0.000 1.036 98 L CA -1.043 53.722 54.840 -0.125 0.000 0.807 98 L CB 1.606 43.395 42.059 -0.449 0.000 1.226 98 L HN 0.518 nan 8.230 nan 0.000 0.433 99 K N 4.780 125.199 120.400 0.031 0.000 2.616 99 K HA 0.422 4.752 4.320 0.016 0.000 0.241 99 K C -1.158 175.456 176.600 0.023 0.000 0.961 99 K CA -0.671 55.631 56.287 0.025 0.000 0.942 99 K CB 2.242 34.764 32.500 0.036 0.000 1.153 99 K HN 0.593 nan 8.250 nan 0.000 0.452 100 L N 1.115 122.350 121.223 0.020 0.000 2.375 100 L HA 0.523 4.872 4.340 0.016 0.000 0.271 100 L C -0.703 176.191 176.870 0.040 0.000 1.107 100 L CA 0.779 55.640 54.840 0.035 0.000 0.806 100 L CB 1.584 43.682 42.059 0.064 0.000 1.146 100 L HN 0.475 nan 8.230 nan 0.000 0.447 101 T N 3.833 118.406 114.554 0.030 0.000 2.909 101 T HA 0.534 4.893 4.350 0.016 0.000 0.299 101 T C -1.074 173.651 174.700 0.042 0.000 1.073 101 T CA -0.087 62.035 62.100 0.038 0.000 0.999 101 T CB 1.004 69.865 68.868 -0.011 0.000 1.098 101 T HN 0.382 nan 8.240 nan 0.000 0.477 102 F N 1.993 121.943 119.950 -0.001 0.000 2.482 102 F HA 0.447 4.983 4.527 0.015 0.000 0.331 102 F C -0.394 175.440 175.800 0.056 0.000 1.115 102 F CA -0.712 57.313 58.000 0.042 0.000 0.955 102 F CB 1.537 40.577 39.000 0.066 0.000 1.136 102 F HN 0.428 nan 8.300 nan 0.000 0.452 103 D N 2.407 122.874 120.400 0.111 0.000 2.303 103 D HA 0.227 4.876 4.640 0.016 0.000 0.236 103 D C -0.083 176.344 176.300 0.211 0.000 1.068 103 D CA -0.240 53.834 54.000 0.124 0.000 0.830 103 D CB 1.823 42.633 40.800 0.017 0.000 1.109 103 D HN 0.309 nan 8.370 nan 0.000 0.496 104 S N 0.069 115.910 115.700 0.235 0.000 2.614 104 S HA 0.004 4.483 4.470 0.016 0.000 0.230 104 S C 0.803 175.573 174.600 0.284 0.000 0.952 104 S CA -0.483 57.871 58.200 0.257 0.000 0.949 104 S CB 0.012 63.358 63.200 0.244 0.000 0.786 104 S HN 0.478 nan 8.310 nan 0.000 0.478 105 S N 2.429 118.247 115.700 0.197 0.000 2.626 105 S HA 0.203 4.682 4.470 0.016 0.000 0.303 105 S C -0.125 174.601 174.600 0.210 0.000 1.256 105 S CA -0.187 58.094 58.200 0.135 0.000 1.069 105 S CB -0.396 62.834 63.200 0.050 0.000 0.807 105 S HN 0.420 nan 8.310 nan 0.000 0.500 106 F N 1.673 121.649 119.950 0.044 0.000 2.824 106 F HA 0.796 5.333 4.527 0.017 0.000 0.330 106 F C -0.658 175.158 175.800 0.027 0.000 1.175 106 F CA -0.740 57.282 58.000 0.036 0.000 0.974 106 F CB 1.077 40.098 39.000 0.035 0.000 1.430 106 F HN 0.461 nan 8.300 nan 0.000 0.507 107 S N 1.644 117.486 115.700 0.237 0.000 2.594 107 S HA 0.491 4.970 4.470 0.016 0.000 0.322 107 S C -2.273 172.513 174.600 0.310 0.000 1.085 107 S CA -1.294 56.952 58.200 0.076 0.000 1.116 107 S CB 1.247 64.503 63.200 0.093 0.000 0.979 107 S HN 0.633 nan 8.310 nan 0.000 0.465 108 P HA -0.113 nan 4.420 nan 0.000 0.207 108 P C -0.138 177.282 177.300 0.199 0.000 0.938 108 P CA 1.035 64.344 63.100 0.348 0.000 0.948 108 P CB -0.157 31.615 31.700 0.120 0.000 0.643 109 N N -2.991 115.770 118.700 0.103 0.000 2.404 109 N HA 0.265 5.014 4.740 0.016 0.000 0.297 109 N C -0.091 175.447 175.510 0.046 0.000 1.163 109 N CA -0.114 52.977 53.050 0.068 0.000 0.864 109 N CB 0.759 39.275 38.487 0.048 0.000 1.247 109 N HN 0.211 nan 8.380 nan 0.000 0.510 110 T N -1.157 113.420 114.554 0.038 0.000 4.700 110 T HA -0.188 4.171 4.350 0.016 0.000 0.326 110 T C 0.168 174.884 174.700 0.026 0.000 0.923 110 T CA 1.361 63.478 62.100 0.027 0.000 2.025 110 T CB -1.540 67.339 68.868 0.019 0.000 2.058 110 T HN 0.726 nan 8.240 nan 0.000 0.896 111 G N -0.128 108.695 108.800 0.038 0.000 2.600 111 G HA2 0.623 4.592 3.960 0.016 0.000 0.303 111 G HA3 0.623 4.592 3.960 0.016 0.000 0.303 111 G C -1.127 173.802 174.900 0.049 0.000 1.253 111 G CA -0.956 44.164 45.100 0.033 0.000 0.974 111 G HN 0.373 nan 8.290 nan 0.000 0.483 112 K N 1.236 121.661 120.400 0.042 0.000 2.231 112 K HA 0.121 4.450 4.320 0.016 0.000 0.275 112 K C 0.131 176.777 176.600 0.076 0.000 1.105 112 K CA -0.354 55.965 56.287 0.052 0.000 0.931 112 K CB 1.090 33.613 32.500 0.038 0.000 1.296 112 K HN 0.461 nan 8.250 nan 0.000 0.446 113 K N 4.609 125.075 120.400 0.110 0.000 2.402 113 K HA -0.069 4.261 4.320 0.016 0.000 0.279 113 K C -0.607 176.073 176.600 0.135 0.000 1.082 113 K CA 0.420 56.806 56.287 0.166 0.000 1.080 113 K CB 0.049 32.647 32.500 0.163 0.000 0.899 113 K HN 0.703 nan 8.250 nan 0.000 0.469 114 N N 3.508 122.292 118.700 0.141 0.000 2.572 114 N HA 0.238 4.987 4.740 0.016 0.000 0.287 114 N C -1.214 174.369 175.510 0.122 0.000 1.136 114 N CA -0.795 52.327 53.050 0.119 0.000 0.900 114 N CB 1.783 40.320 38.487 0.083 0.000 1.484 114 N HN 0.395 nan 8.380 nan 0.000 0.526 115 A N 2.509 125.419 122.820 0.149 0.000 2.829 115 A HA 0.840 5.169 4.320 0.016 0.000 0.248 115 A C -0.155 177.479 177.584 0.083 0.000 1.654 115 A CA -0.010 52.112 52.037 0.142 0.000 0.860 115 A CB 0.483 19.603 19.000 0.201 0.000 1.696 115 A HN 0.905 nan 8.150 nan 0.000 0.576 116 K N -1.858 118.565 120.400 0.038 0.000 2.960 116 K HA 0.383 4.712 4.320 0.016 0.000 0.296 116 K C -2.041 174.363 176.600 -0.326 0.000 1.092 116 K CA -0.637 55.561 56.287 -0.148 0.000 0.847 116 K CB 0.260 32.627 32.500 -0.222 0.000 1.458 116 K HN 0.404 nan 8.250 nan 0.000 0.359 117 I N 1.815 122.072 120.570 -0.522 0.000 2.390 117 I HA 0.266 4.445 4.170 0.016 0.000 0.283 117 I C -0.744 175.132 176.117 -0.403 0.000 1.016 117 I CA -1.029 59.866 61.300 -0.674 0.000 1.151 117 I CB 1.477 39.047 38.000 -0.715 0.000 1.293 117 I HN 0.282 nan 8.210 nan 0.000 0.458 118 K N 5.613 125.844 120.400 -0.282 0.000 2.267 118 K HA 0.440 4.769 4.320 0.016 0.000 0.282 118 K C 0.050 176.588 176.600 -0.103 0.000 1.078 118 K CA -0.290 55.898 56.287 -0.165 0.000 0.903 118 K CB 1.080 33.512 32.500 -0.115 0.000 1.111 118 K HN 0.470 nan 8.250 nan 0.000 0.475 119 T N -0.287 114.223 114.554 -0.074 0.000 2.888 119 T HA 0.773 5.132 4.350 0.016 0.000 0.283 119 T C 0.228 174.938 174.700 0.018 0.000 1.013 119 T CA -0.736 61.353 62.100 -0.019 0.000 0.938 119 T CB 1.367 70.232 68.868 -0.005 0.000 1.298 119 T HN 0.643 nan 8.240 nan 0.000 0.580 120 G N 0.093 108.928 108.800 0.058 0.000 2.050 120 G HA2 0.349 4.318 3.960 0.016 0.000 0.274 120 G HA3 0.349 4.318 3.960 0.016 0.000 0.274 120 G C -1.940 173.066 174.900 0.177 0.000 1.733 120 G CA -0.892 44.268 45.100 0.100 0.000 0.905 120 G HN 0.745 nan 8.290 nan 0.000 0.728 121 Y N 2.899 123.216 120.300 0.028 0.000 2.391 121 Y HA 0.692 5.252 4.550 0.015 0.000 0.341 121 Y C -0.095 175.825 175.900 0.032 0.000 0.965 121 Y CA -1.102 57.014 58.100 0.028 0.000 1.067 121 Y CB 1.613 40.089 38.460 0.025 0.000 1.199 121 Y HN 0.670 nan 8.280 nan 0.000 0.450 122 K N 5.239 125.807 120.400 0.280 0.000 2.395 122 K HA 0.852 5.181 4.320 0.016 0.000 0.245 122 K C -1.256 175.284 176.600 -0.100 0.000 1.017 122 K CA -1.157 55.123 56.287 -0.011 0.000 0.852 122 K CB 3.277 35.816 32.500 0.066 0.000 1.311 122 K HN 0.728 nan 8.250 nan 0.000 0.452 123 R N -0.277 120.160 120.500 -0.105 0.000 3.875 123 R HA 0.063 4.412 4.340 0.016 0.000 0.255 123 R C 0.108 176.361 176.300 -0.079 0.000 0.953 123 R CA -0.748 55.300 56.100 -0.087 0.000 0.771 123 R CB 0.328 30.527 30.300 -0.168 0.000 1.781 123 R HN 0.839 nan 8.270 nan 0.000 0.393 124 E N 1.462 121.597 120.200 -0.109 0.000 1.954 124 E HA -0.178 4.181 4.350 0.016 0.000 0.240 124 E C 0.060 176.551 176.600 -0.181 0.000 0.886 124 E CA 1.207 57.483 56.400 -0.208 0.000 1.118 124 E CB -0.229 29.323 29.700 -0.246 0.000 0.804 124 E HN 0.350 nan 8.360 nan 0.000 0.604 125 H N 0.279 119.365 119.070 0.027 0.000 2.680 125 H HA 0.476 5.041 4.556 0.015 0.000 0.224 125 H C -0.130 175.223 175.328 0.041 0.000 1.866 125 H CA 0.149 56.231 56.048 0.058 0.000 1.302 125 H CB -0.736 29.096 29.762 0.116 0.000 1.709 125 H HN 0.196 nan 8.280 nan 0.000 0.537 126 I N 1.509 122.138 120.570 0.098 0.000 2.404 126 I HA 0.035 4.215 4.170 0.016 0.000 0.313 126 I C -1.567 174.544 176.117 -0.010 0.000 2.238 126 I CA -0.706 60.619 61.300 0.042 0.000 0.922 126 I CB 2.280 40.284 38.000 0.007 0.000 1.638 126 I HN 0.497 nan 8.210 nan 0.000 0.676 127 N N 4.540 123.233 118.700 -0.012 0.000 5.121 127 N HA 0.259 5.009 4.740 0.016 0.000 0.158 127 N C -2.636 172.890 175.510 0.026 0.000 1.033 127 N CA -0.739 52.302 53.050 -0.014 0.000 1.122 127 N CB 0.571 39.068 38.487 0.017 0.000 1.541 127 N HN 0.446 nan 8.380 nan 0.000 0.993 128 L N 1.257 122.497 121.223 0.028 0.000 2.365 128 L HA 0.737 5.086 4.340 0.016 0.000 0.273 128 L C 0.845 177.763 176.870 0.081 0.000 1.000 128 L CA -1.017 53.860 54.840 0.062 0.000 0.819 128 L CB 2.037 44.130 42.059 0.055 0.000 1.284 128 L HN 0.705 nan 8.230 nan 0.000 0.418 129 G N 0.308 109.156 108.800 0.079 0.000 2.389 129 G HA2 0.449 4.418 3.960 0.016 0.000 0.317 129 G HA3 0.449 4.418 3.960 0.016 0.000 0.317 129 G C 0.061 174.989 174.900 0.046 0.000 1.137 129 G CA -0.347 44.792 45.100 0.065 0.000 0.870 129 G HN 0.819 nan 8.290 nan 0.000 0.496 130 C N 1.466 120.780 119.300 0.022 0.000 2.742 130 C HA 0.225 4.694 4.460 0.016 0.000 0.283 130 C C -0.126 174.828 174.990 -0.060 0.000 1.451 130 C CA -1.404 57.610 59.018 -0.007 0.000 1.785 130 C CB -1.409 26.335 27.740 0.007 0.000 2.664 130 C HN 0.624 nan 8.230 nan 0.000 0.544 131 D N 2.440 122.804 120.400 -0.061 0.000 2.661 131 D HA 0.005 4.654 4.640 0.016 0.000 0.244 131 D C 0.050 176.234 176.300 -0.193 0.000 1.196 131 D CA 1.363 55.293 54.000 -0.117 0.000 0.881 131 D CB 0.327 41.082 40.800 -0.075 0.000 1.141 131 D HN 0.460 nan 8.370 nan 0.000 0.530 132 M N 1.895 121.290 119.600 -0.342 0.000 2.181 132 M HA 0.146 4.635 4.480 0.016 0.000 0.323 132 M C -0.329 175.503 176.300 -0.780 0.000 1.004 132 M CA -0.853 54.082 55.300 -0.609 0.000 0.941 132 M CB 1.862 33.934 32.600 -0.879 0.000 1.579 132 M HN 0.005 nan 8.290 nan 0.000 0.427 133 D N 3.644 123.706 120.400 -0.564 0.000 2.473 133 D HA 0.268 4.918 4.640 0.016 0.000 0.226 133 D C -1.149 174.971 176.300 -0.299 0.000 1.089 133 D CA -0.297 53.478 54.000 -0.375 0.000 0.883 133 D CB 0.338 41.039 40.800 -0.165 0.000 1.029 133 D HN 0.256 nan 8.370 nan 0.000 0.517 134 F N 3.386 123.326 119.950 -0.017 0.000 2.640 134 F HA 0.183 4.720 4.527 0.016 0.000 0.354 134 F C 0.772 176.583 175.800 0.018 0.000 1.213 134 F CA -1.039 56.962 58.000 0.002 0.000 1.314 134 F CB -0.608 38.394 39.000 0.003 0.000 1.679 134 F HN 0.198 nan 8.300 nan 0.000 0.622 135 D N -0.515 119.969 120.400 0.140 0.000 2.478 135 D HA 0.172 4.821 4.640 0.016 0.000 0.269 135 D C 0.537 176.894 176.300 0.096 0.000 1.232 135 D CA -0.667 53.393 54.000 0.099 0.000 1.059 135 D CB 0.720 41.552 40.800 0.054 0.000 1.104 135 D HN 0.181 nan 8.370 nan 0.000 0.566 136 I N 0.142 120.757 120.570 0.074 0.000 2.880 136 I HA 0.056 4.236 4.170 0.016 0.000 0.296 136 I C 1.544 177.694 176.117 0.055 0.000 1.220 136 I CA 1.032 62.369 61.300 0.062 0.000 1.435 136 I CB 0.203 38.235 38.000 0.052 0.000 1.339 136 I HN 0.783 nan 8.210 nan 0.000 0.583 137 A N 4.946 127.796 122.820 0.049 0.000 3.386 137 A HA -0.257 4.073 4.320 0.016 0.000 0.340 137 A C 0.965 178.579 177.584 0.051 0.000 1.797 137 A CA 1.222 53.284 52.037 0.043 0.000 0.939 137 A CB -2.175 16.847 19.000 0.036 0.000 1.453 137 A HN 1.118 nan 8.150 nan 0.000 0.623 138 G N 1.165 109.997 108.800 0.053 0.000 2.347 138 G HA2 0.590 4.559 3.960 0.016 0.000 0.314 138 G HA3 0.590 4.559 3.960 0.016 0.000 0.314 138 G C -2.223 172.725 174.900 0.080 0.000 1.126 138 G CA -0.466 44.671 45.100 0.063 0.000 0.929 138 G HN 0.653 nan 8.290 nan 0.000 0.441 139 P HA 0.245 nan 4.420 nan 0.000 0.274 139 P C -0.178 177.185 177.300 0.105 0.000 1.231 139 P CA -0.247 62.941 63.100 0.147 0.000 0.790 139 P CB 1.820 33.678 31.700 0.264 0.000 0.951 140 S N 1.656 117.389 115.700 0.055 0.000 2.501 140 S HA 0.651 5.131 4.470 0.016 0.000 0.301 140 S C -0.616 173.973 174.600 -0.017 0.000 1.096 140 S CA -0.780 57.442 58.200 0.037 0.000 1.063 140 S CB 0.144 63.352 63.200 0.013 0.000 1.042 140 S HN 0.181 nan 8.310 nan 0.000 0.494 141 I N 4.073 124.673 120.570 0.050 0.000 2.410 141 I HA 0.528 4.707 4.170 0.016 0.000 0.286 141 I C 0.388 176.547 176.117 0.070 0.000 1.009 141 I CA -0.561 60.728 61.300 -0.019 0.000 1.111 141 I CB 1.057 38.995 38.000 -0.104 0.000 1.262 141 I HN 0.666 nan 8.210 nan 0.000 0.443 142 R N 2.613 123.113 120.500 -0.000 0.000 2.674 142 R HA 0.862 5.212 4.340 0.016 0.000 0.266 142 R C -0.013 176.322 176.300 0.059 0.000 1.016 142 R CA -0.612 55.527 56.100 0.065 0.000 1.062 142 R CB 2.533 32.843 30.300 0.016 0.000 1.142 142 R HN 0.938 nan 8.270 nan 0.000 0.517 143 G N -0.804 108.069 108.800 0.123 0.000 2.682 143 G HA2 0.677 4.646 3.960 0.016 0.000 0.290 143 G HA3 0.677 4.646 3.960 0.016 0.000 0.290 143 G C -1.956 173.033 174.900 0.148 0.000 1.425 143 G CA -0.272 44.901 45.100 0.122 0.000 0.807 143 G HN 0.677 nan 8.290 nan 0.000 0.482 144 A N -0.283 122.626 122.820 0.149 0.000 2.547 144 A HA 0.562 4.891 4.320 0.016 0.000 0.300 144 A C -1.162 176.515 177.584 0.154 0.000 1.061 144 A CA -0.522 51.615 52.037 0.167 0.000 0.808 144 A CB 0.445 19.524 19.000 0.131 0.000 1.304 144 A HN 0.946 nan 8.150 nan 0.000 0.393 145 L N 3.213 124.554 121.223 0.196 0.000 2.843 145 L HA 0.296 4.645 4.340 0.016 0.000 0.234 145 L C -0.276 176.694 176.870 0.166 0.000 1.264 145 L CA -0.598 54.334 54.840 0.153 0.000 1.052 145 L CB 0.765 42.900 42.059 0.127 0.000 1.372 145 L HN 0.500 nan 8.230 nan 0.000 0.466 146 V N 1.833 121.824 119.914 0.128 0.000 2.655 146 V HA 0.118 4.247 4.120 0.016 0.000 0.300 146 V C 0.359 176.513 176.094 0.100 0.000 1.044 146 V CA 0.199 62.567 62.300 0.114 0.000 1.095 146 V CB 1.358 33.231 31.823 0.083 0.000 0.952 146 V HN 0.389 nan 8.190 nan 0.000 0.485 147 L N 3.901 125.193 121.223 0.116 0.000 2.362 147 L HA 0.708 5.057 4.340 0.016 0.000 0.275 147 L C 0.672 177.623 176.870 0.135 0.000 0.998 147 L CA -0.288 54.614 54.840 0.102 0.000 0.820 147 L CB 1.898 44.003 42.059 0.078 0.000 1.270 147 L HN 0.788 nan 8.230 nan 0.000 0.415 148 G N 1.084 109.982 108.800 0.163 0.000 2.477 148 G HA2 0.555 4.525 3.960 0.016 0.000 0.304 148 G HA3 0.555 4.525 3.960 0.016 0.000 0.304 148 G C -1.864 173.192 174.900 0.260 0.000 1.175 148 G CA -0.024 45.214 45.100 0.230 0.000 0.907 148 G HN 0.394 nan 8.290 nan 0.000 0.509 149 Y N -1.080 119.117 120.300 -0.172 0.000 2.598 149 Y HA 0.155 4.715 4.550 0.015 0.000 0.333 149 Y C -0.376 175.325 175.900 -0.332 0.000 1.196 149 Y CA -1.392 56.577 58.100 -0.219 0.000 1.145 149 Y CB 1.055 39.568 38.460 0.088 0.000 1.349 149 Y HN 0.734 nan 8.280 nan 0.000 0.469 150 E N 2.672 122.585 120.200 -0.478 0.000 2.351 150 E HA 0.298 4.657 4.350 0.016 0.000 0.241 150 E C 1.022 177.546 176.600 -0.126 0.000 1.243 150 E CA 1.227 57.438 56.400 -0.316 0.000 0.963 150 E CB -0.412 29.108 29.700 -0.300 0.000 1.042 150 E HN 0.897 nan 8.360 nan 0.000 0.468 151 G N 2.462 111.209 108.800 -0.089 0.000 2.203 151 G HA2 -0.290 3.679 3.960 0.016 0.000 0.263 151 G HA3 -0.290 3.679 3.960 0.016 0.000 0.263 151 G C -0.539 174.328 174.900 -0.054 0.000 1.012 151 G CA 0.250 45.281 45.100 -0.115 0.000 0.749 151 G HN 0.573 nan 8.290 nan 0.000 0.512 152 W N -1.128 120.189 121.300 0.028 0.000 3.032 152 W HA 0.744 5.414 4.660 0.016 0.000 0.335 152 W C -0.516 176.157 176.519 0.257 0.000 1.154 152 W CA -0.958 56.557 57.345 0.283 0.000 1.204 152 W CB 1.442 31.116 29.460 0.357 0.000 1.416 152 W HN 0.133 nan 8.180 nan 0.000 0.521 153 L N 3.511 124.979 121.223 0.410 0.000 2.545 153 L HA 0.808 5.158 4.340 0.016 0.000 0.258 153 L C -0.784 176.216 176.870 0.217 0.000 0.942 153 L CA -1.112 53.902 54.840 0.290 0.000 0.855 153 L CB 1.968 44.108 42.059 0.135 0.000 1.374 153 L HN 0.466 nan 8.230 nan 0.000 0.411 154 A N 1.225 124.184 122.820 0.231 0.000 2.402 154 A HA 0.859 5.188 4.320 0.016 0.000 0.291 154 A C -0.424 177.218 177.584 0.097 0.000 1.051 154 A CA -0.176 51.959 52.037 0.163 0.000 0.716 154 A CB 1.665 20.846 19.000 0.302 0.000 1.223 154 A HN 0.754 nan 8.150 nan 0.000 0.425 155 G N 0.120 108.883 108.800 -0.061 0.000 2.471 155 G HA2 0.655 4.624 3.960 0.016 0.000 0.332 155 G HA3 0.655 4.624 3.960 0.016 0.000 0.332 155 G C -1.467 173.290 174.900 -0.238 0.000 1.176 155 G CA -0.559 44.528 45.100 -0.023 0.000 0.949 155 G HN 0.584 nan 8.290 nan 0.000 0.488 156 Y N -0.532 119.873 120.300 0.176 0.000 2.348 156 Y HA 0.379 4.939 4.550 0.016 0.000 0.321 156 Y C -0.584 175.588 175.900 0.454 0.000 1.163 156 Y CA -0.857 57.467 58.100 0.374 0.000 1.070 156 Y CB 2.589 40.989 38.460 -0.100 0.000 1.250 156 Y HN 0.414 nan 8.280 nan 0.000 0.425 157 Q N 3.207 123.396 119.800 0.649 0.000 2.340 157 Q HA 0.764 5.113 4.340 0.016 0.000 0.268 157 Q C -1.282 174.808 176.000 0.149 0.000 1.031 157 Q CA -0.670 55.302 55.803 0.282 0.000 0.804 157 Q CB 2.446 31.242 28.738 0.096 0.000 1.286 157 Q HN 0.555 nan 8.270 nan 0.000 0.448 158 M N 1.791 121.521 119.600 0.216 0.000 2.253 158 M HA 0.401 4.890 4.480 0.016 0.000 0.314 158 M C -0.892 175.510 176.300 0.170 0.000 1.019 158 M CA -0.299 55.096 55.300 0.159 0.000 0.932 158 M CB 1.950 34.786 32.600 0.394 0.000 1.606 158 M HN 0.453 nan 8.290 nan 0.000 0.430 159 N N 2.974 121.666 118.700 -0.014 0.000 2.479 159 N HA 0.425 5.175 4.740 0.016 0.000 0.261 159 N C -1.903 173.594 175.510 -0.022 0.000 0.979 159 N CA -0.154 52.930 53.050 0.057 0.000 0.930 159 N CB 0.901 39.383 38.487 -0.009 0.000 1.172 159 N HN 0.395 nan 8.380 nan 0.000 0.499 160 F N 1.434 121.382 119.950 -0.002 0.000 2.399 160 F HA 0.478 5.014 4.527 0.015 0.000 0.334 160 F C 0.878 176.678 175.800 0.000 0.000 1.097 160 F CA -0.412 57.591 58.000 0.006 0.000 1.076 160 F CB 1.237 40.247 39.000 0.018 0.000 1.162 160 F HN 0.193 nan 8.300 nan 0.000 0.495 161 E N 0.532 120.825 120.200 0.154 0.000 2.383 161 E HA 0.413 4.772 4.350 0.016 0.000 0.275 161 E C -0.922 175.732 176.600 0.089 0.000 0.918 161 E CA -0.570 55.887 56.400 0.095 0.000 0.764 161 E CB 2.423 32.149 29.700 0.043 0.000 1.252 161 E HN 0.651 nan 8.360 nan 0.000 0.449 162 T N 0.712 115.312 114.554 0.078 0.000 0.541 162 T HA -0.171 4.188 4.350 0.016 0.000 0.774 162 T C 0.799 175.549 174.700 0.083 0.000 0.992 162 T CA 0.657 62.798 62.100 0.068 0.000 4.077 162 T CB -0.234 68.663 68.868 0.048 0.000 2.303 162 T HN 0.711 nan 8.240 nan 0.000 0.398 163 A N 2.264 125.127 122.820 0.071 0.000 1.970 163 A HA 0.044 4.373 4.320 0.016 0.000 0.216 163 A C 2.102 179.724 177.584 0.064 0.000 1.170 163 A CA 2.044 54.123 52.037 0.071 0.000 0.645 163 A CB -0.288 18.746 19.000 0.056 0.000 0.816 163 A HN 0.818 nan 8.150 nan 0.000 0.447 164 K N 0.640 121.070 120.400 0.052 0.000 2.062 164 K HA -0.039 4.290 4.320 0.016 0.000 0.205 164 K C 0.561 177.188 176.600 0.046 0.000 1.051 164 K CA 1.099 57.412 56.287 0.043 0.000 0.941 164 K CB -0.091 32.428 32.500 0.032 0.000 0.719 164 K HN 0.535 nan 8.250 nan 0.000 0.440 165 S N 0.294 116.022 115.700 0.047 0.000 2.452 165 S HA 0.273 4.752 4.470 0.016 0.000 0.284 165 S C 0.467 175.106 174.600 0.064 0.000 1.171 165 S CA -0.877 57.346 58.200 0.040 0.000 1.064 165 S CB 1.774 64.987 63.200 0.021 0.000 0.967 165 S HN 0.199 nan 8.310 nan 0.000 0.484 166 R N 1.843 122.380 120.500 0.061 0.000 2.057 166 R HA 0.099 4.448 4.340 0.016 0.000 0.229 166 R C 0.141 176.428 176.300 -0.021 0.000 1.136 166 R CA 1.001 57.170 56.100 0.115 0.000 0.952 166 R CB -0.201 30.167 30.300 0.114 0.000 0.848 166 R HN 0.566 nan 8.270 nan 0.000 0.430 167 V N 0.069 119.893 119.914 -0.150 0.000 2.732 167 V HA 0.197 4.326 4.120 0.016 0.000 0.310 167 V C 0.483 176.464 176.094 -0.188 0.000 1.053 167 V CA -0.312 61.791 62.300 -0.327 0.000 0.957 167 V CB 1.953 33.590 31.823 -0.310 0.000 1.018 167 V HN 0.279 nan 8.190 nan 0.000 0.452 168 T N 1.060 115.488 114.554 -0.209 0.000 3.463 168 T HA 0.252 4.611 4.350 0.016 0.000 0.203 168 T C -0.301 174.326 174.700 -0.122 0.000 0.955 168 T CA -0.023 62.007 62.100 -0.117 0.000 1.230 168 T CB 0.362 69.186 68.868 -0.073 0.000 1.392 168 T HN 0.612 nan 8.240 nan 0.000 0.361 169 Q N 1.903 121.623 119.800 -0.133 0.000 2.374 169 Q HA 0.471 4.820 4.340 0.016 0.000 0.250 169 Q C -1.597 174.299 176.000 -0.174 0.000 0.918 169 Q CA -0.387 55.335 55.803 -0.135 0.000 0.778 169 Q CB 2.013 30.695 28.738 -0.094 0.000 1.328 169 Q HN 0.513 nan 8.270 nan 0.000 0.445 170 S N 2.022 117.572 115.700 -0.251 0.000 2.454 170 S HA 0.577 5.056 4.470 0.016 0.000 0.306 170 S C -0.458 173.800 174.600 -0.570 0.000 1.100 170 S CA -0.775 57.204 58.200 -0.369 0.000 1.087 170 S CB 1.484 64.449 63.200 -0.392 0.000 1.019 170 S HN 0.516 nan 8.310 nan 0.000 0.480 171 N N 1.169 119.542 118.700 -0.545 0.000 2.404 171 N HA 0.622 5.371 4.740 0.016 0.000 0.297 171 N C -1.627 173.523 175.510 -0.599 0.000 1.163 171 N CA -0.757 51.992 53.050 -0.502 0.000 0.864 171 N CB 1.474 39.828 38.487 -0.221 0.000 1.247 171 N HN 0.572 nan 8.380 nan 0.000 0.510 172 F N 0.449 120.352 119.950 -0.079 0.000 2.561 172 F HA 0.638 5.175 4.527 0.016 0.000 0.313 172 F C -0.113 175.491 175.800 -0.327 0.000 1.126 172 F CA -0.861 57.008 58.000 -0.218 0.000 0.918 172 F CB 1.972 40.890 39.000 -0.137 0.000 1.199 172 F HN 0.424 nan 8.300 nan 0.000 0.444 173 A N 2.258 124.951 122.820 -0.211 0.000 2.479 173 A HA 0.988 5.318 4.320 0.016 0.000 0.296 173 A C -1.520 175.888 177.584 -0.293 0.000 1.121 173 A CA -0.760 51.117 52.037 -0.266 0.000 0.743 173 A CB 1.924 20.790 19.000 -0.223 0.000 1.323 173 A HN 0.502 nan 8.150 nan 0.000 0.415 174 V N -0.860 118.888 119.914 -0.276 0.000 3.130 174 V HA 0.960 5.090 4.120 0.016 0.000 0.310 174 V C 0.327 176.277 176.094 -0.239 0.000 1.158 174 V CA 0.183 62.359 62.300 -0.207 0.000 1.029 174 V CB 2.020 33.757 31.823 -0.143 0.000 1.057 174 V HN 2.244 nan 8.190 nan 0.000 0.436 175 G N 0.909 109.521 108.800 -0.312 0.000 2.329 175 G HA2 0.430 4.399 3.960 0.016 0.000 0.308 175 G HA3 0.430 4.399 3.960 0.016 0.000 0.308 175 G C -1.886 172.789 174.900 -0.375 0.000 1.587 175 G CA -0.506 44.342 45.100 -0.420 0.000 0.978 175 G HN 1.512 nan 8.290 nan 0.000 0.685 176 Y N -0.414 119.653 120.300 -0.389 0.000 2.487 176 Y HA 0.875 5.434 4.550 0.016 0.000 0.337 176 Y C 0.118 175.938 175.900 -0.133 0.000 1.076 176 Y CA -2.613 55.306 58.100 -0.302 0.000 1.115 176 Y CB 1.421 39.579 38.460 -0.504 0.000 1.235 176 Y HN 0.684 nan 8.280 nan 0.000 0.468 177 K N 1.048 121.556 120.400 0.179 0.000 2.144 177 K HA 0.665 4.994 4.320 0.016 0.000 0.270 177 K C -1.079 175.549 176.600 0.045 0.000 1.005 177 K CA -0.216 56.124 56.287 0.088 0.000 0.932 177 K CB 0.704 33.219 32.500 0.026 0.000 1.021 177 K HN 0.979 nan 8.250 nan 0.000 0.462 178 T N 1.918 116.500 114.554 0.046 0.000 2.900 178 T HA 0.018 4.377 4.350 0.016 0.000 0.303 178 T C -1.387 173.269 174.700 -0.073 0.000 1.142 178 T CA -0.772 61.336 62.100 0.013 0.000 1.007 178 T CB 1.361 70.315 68.868 0.143 0.000 1.156 178 T HN 0.701 nan 8.240 nan 0.000 0.490 179 D N 2.263 122.585 120.400 -0.130 0.000 2.668 179 D HA -0.091 4.559 4.640 0.016 0.000 0.285 179 D C 0.740 176.759 176.300 -0.468 0.000 1.492 179 D CA 1.035 54.900 54.000 -0.225 0.000 1.237 179 D CB -0.525 40.164 40.800 -0.185 0.000 1.153 179 D HN 0.699 nan 8.370 nan 0.000 0.571 180 E N 0.200 120.179 120.200 -0.369 0.000 3.763 180 E HA -0.228 4.131 4.350 0.016 0.000 0.319 180 E C -0.597 175.746 176.600 -0.429 0.000 0.804 180 E CA 0.433 56.574 56.400 -0.432 0.000 1.196 180 E CB -1.121 28.288 29.700 -0.484 0.000 1.607 180 E HN 0.352 nan 8.360 nan 0.000 0.431 181 F N 0.312 120.252 119.950 -0.017 0.000 2.620 181 F HA 0.514 5.050 4.527 0.015 0.000 0.320 181 F C 0.068 175.860 175.800 -0.014 0.000 1.069 181 F CA -0.640 57.372 58.000 0.020 0.000 0.953 181 F CB 1.471 40.508 39.000 0.062 0.000 1.322 181 F HN -0.212 nan 8.300 nan 0.000 0.479 182 Q N 2.351 122.307 119.800 0.260 0.000 2.263 182 Q HA 0.690 5.039 4.340 0.016 0.000 0.262 182 Q C -2.031 174.137 176.000 0.281 0.000 0.984 182 Q CA -0.838 55.055 55.803 0.149 0.000 0.813 182 Q CB 2.768 31.379 28.738 -0.212 0.000 1.299 182 Q HN 0.407 nan 8.270 nan 0.000 0.428 183 L N 1.827 123.150 121.223 0.167 0.000 2.406 183 L HA 0.668 5.018 4.340 0.016 0.000 0.272 183 L C -0.461 176.422 176.870 0.022 0.000 0.980 183 L CA -0.554 54.335 54.840 0.081 0.000 0.831 183 L CB 1.207 43.254 42.059 -0.020 0.000 1.253 183 L HN 0.813 nan 8.230 nan 0.000 0.406 184 H N -0.194 118.818 119.070 -0.097 0.000 2.942 184 H HA 0.963 5.528 4.556 0.015 0.000 0.316 184 H C -1.228 174.007 175.328 -0.155 0.000 1.323 184 H CA -0.559 55.398 56.048 -0.152 0.000 1.144 184 H CB 2.367 32.072 29.762 -0.094 0.000 1.866 184 H HN 0.556 nan 8.280 nan 0.000 0.545 185 T N -0.173 113.925 114.554 -0.760 0.000 3.109 185 T HA 0.260 4.620 4.350 0.016 0.000 0.311 185 T C -1.127 173.028 174.700 -0.909 0.000 1.011 185 T CA -1.009 60.646 62.100 -0.742 0.000 1.026 185 T CB 0.941 69.527 68.868 -0.470 0.000 1.047 185 T HN 0.755 nan 8.240 nan 0.000 0.448 186 N N 2.293 120.530 118.700 -0.771 0.000 2.438 186 N HA 0.488 5.237 4.740 0.016 0.000 0.282 186 N C -0.820 174.462 175.510 -0.380 0.000 1.037 186 N CA -0.740 52.030 53.050 -0.467 0.000 0.942 186 N CB 1.151 39.512 38.487 -0.209 0.000 1.136 186 N HN 0.478 nan 8.380 nan 0.000 0.481 187 V N 3.556 123.296 119.914 -0.290 0.000 2.225 187 V HA 0.170 4.299 4.120 0.016 0.000 0.264 187 V C -0.131 175.878 176.094 -0.141 0.000 1.067 187 V CA -0.814 61.347 62.300 -0.232 0.000 0.903 187 V CB -0.251 31.456 31.823 -0.193 0.000 1.136 187 V HN 0.736 nan 8.190 nan 0.000 0.456 188 N N 2.056 120.687 118.700 -0.116 0.000 2.329 188 N HA -0.002 4.747 4.740 0.016 0.000 0.237 188 N C -0.001 175.453 175.510 -0.093 0.000 1.258 188 N CA 0.254 53.247 53.050 -0.094 0.000 0.866 188 N CB 0.502 38.953 38.487 -0.059 0.000 1.102 188 N HN 0.536 nan 8.380 nan 0.000 0.440 189 D N -0.551 119.777 120.400 -0.119 0.000 2.344 189 D HA 0.294 4.943 4.640 0.016 0.000 0.244 189 D C 1.022 177.284 176.300 -0.063 0.000 1.134 189 D CA 0.853 54.781 54.000 -0.119 0.000 0.930 189 D CB 0.631 41.332 40.800 -0.165 0.000 1.175 189 D HN 0.678 nan 8.370 nan 0.000 0.437 190 G N 0.732 109.505 108.800 -0.045 0.000 2.141 190 G HA2 -0.242 3.728 3.960 0.016 0.000 0.242 190 G HA3 -0.242 3.728 3.960 0.016 0.000 0.242 190 G C 0.256 175.160 174.900 0.007 0.000 0.982 190 G CA 0.338 45.426 45.100 -0.021 0.000 0.662 190 G HN 1.110 nan 8.290 nan 0.000 0.527 191 T N -0.391 114.174 114.554 0.019 0.000 3.386 191 T HA -0.015 4.345 4.350 0.016 0.000 0.422 191 T C -0.547 174.204 174.700 0.085 0.000 0.767 191 T CA 1.366 63.501 62.100 0.058 0.000 2.225 191 T CB -0.685 68.219 68.868 0.059 0.000 1.714 191 T HN 0.874 nan 8.240 nan 0.000 0.727 192 E N 0.862 121.116 120.200 0.090 0.000 2.308 192 E HA 0.640 4.999 4.350 0.016 0.000 0.275 192 E C -0.910 175.784 176.600 0.157 0.000 0.890 192 E CA -0.704 55.766 56.400 0.116 0.000 0.754 192 E CB 2.089 31.814 29.700 0.042 0.000 1.207 192 E HN 0.365 nan 8.360 nan 0.000 0.426 193 F N 0.605 120.601 119.950 0.076 0.000 2.495 193 F HA 0.731 5.267 4.527 0.015 0.000 0.327 193 F C 0.313 176.140 175.800 0.045 0.000 1.103 193 F CA 0.094 58.127 58.000 0.055 0.000 0.949 193 F CB 1.978 41.025 39.000 0.079 0.000 1.142 193 F HN 0.515 nan 8.300 nan 0.000 0.457 194 G N 1.727 110.374 108.800 -0.255 0.000 2.387 194 G HA2 0.538 4.508 3.960 0.016 0.000 0.294 194 G HA3 0.538 4.508 3.960 0.016 0.000 0.294 194 G C -1.597 173.132 174.900 -0.285 0.000 1.509 194 G CA -0.129 44.890 45.100 -0.136 0.000 0.806 194 G HN 1.080 nan 8.290 nan 0.000 0.546 195 G N -1.147 107.558 108.800 -0.158 0.000 2.608 195 G HA2 0.834 4.803 3.960 0.016 0.000 0.291 195 G HA3 0.834 4.803 3.960 0.016 0.000 0.291 195 G C -1.059 173.832 174.900 -0.014 0.000 1.425 195 G CA 0.275 45.273 45.100 -0.170 0.000 0.787 195 G HN 1.423 nan 8.290 nan 0.000 0.484 196 S N -1.348 114.409 115.700 0.094 0.000 2.579 196 S HA 0.766 5.245 4.470 0.016 0.000 0.272 196 S C -1.525 173.109 174.600 0.056 0.000 1.141 196 S CA -0.546 57.691 58.200 0.061 0.000 0.843 196 S CB 1.787 65.005 63.200 0.029 0.000 1.122 196 S HN 0.773 nan 8.310 nan 0.000 0.468 197 I N 1.385 121.940 120.570 -0.025 0.000 2.571 197 I HA 0.369 4.548 4.170 0.016 0.000 0.286 197 I C -1.631 174.497 176.117 0.018 0.000 1.134 197 I CA -0.439 60.879 61.300 0.030 0.000 1.052 197 I CB 0.824 38.836 38.000 0.020 0.000 1.237 197 I HN 0.542 nan 8.210 nan 0.000 0.435 198 Y N 4.019 124.348 120.300 0.047 0.000 2.308 198 Y HA 0.631 5.191 4.550 0.016 0.000 0.329 198 Y C 0.430 176.391 175.900 0.101 0.000 1.111 198 Y CA -0.261 57.887 58.100 0.080 0.000 1.179 198 Y CB 1.263 39.785 38.460 0.103 0.000 1.201 198 Y HN 0.510 nan 8.280 nan 0.000 0.483 199 Q N 3.782 123.740 119.800 0.263 0.000 2.294 199 Q HA 0.251 4.600 4.340 0.016 0.000 0.264 199 Q C -1.410 174.787 176.000 0.327 0.000 0.992 199 Q CA -0.831 55.068 55.803 0.161 0.000 0.747 199 Q CB 1.243 29.942 28.738 -0.065 0.000 1.262 199 Q HN 0.700 nan 8.270 nan 0.000 0.452 200 K N 4.575 125.361 120.400 0.644 0.000 2.478 200 K HA 0.280 4.609 4.320 0.016 0.000 0.236 200 K C -0.395 176.513 176.600 0.512 0.000 1.021 200 K CA -0.190 56.361 56.287 0.439 0.000 1.010 200 K CB 0.886 33.533 32.500 0.246 0.000 1.331 200 K HN 0.496 nan 8.250 nan 0.000 0.470 201 V N 2.344 122.462 119.914 0.341 0.000 3.506 201 V HA 0.026 4.155 4.120 0.016 0.000 0.263 201 V C -0.451 175.734 176.094 0.152 0.000 1.203 201 V CA 0.206 62.665 62.300 0.265 0.000 1.133 201 V CB -0.752 31.176 31.823 0.175 0.000 0.802 201 V HN 0.727 nan 8.190 nan 0.000 0.459 202 N N -1.561 117.218 118.700 0.131 0.000 2.591 202 N HA 0.365 5.115 4.740 0.016 0.000 0.263 202 N C -0.076 175.481 175.510 0.079 0.000 1.308 202 N CA -0.806 52.290 53.050 0.077 0.000 0.837 202 N CB 1.298 39.813 38.487 0.047 0.000 1.548 202 N HN -0.251 nan 8.380 nan 0.000 0.493 203 K N 0.163 120.594 120.400 0.052 0.000 2.305 203 K HA 0.035 4.365 4.320 0.016 0.000 0.199 203 K C 1.187 177.828 176.600 0.068 0.000 1.047 203 K CA 0.622 56.942 56.287 0.055 0.000 0.976 203 K CB 0.252 32.772 32.500 0.034 0.000 0.765 203 K HN 0.490 nan 8.250 nan 0.000 0.474 204 K N 0.701 121.130 120.400 0.049 0.000 2.314 204 K HA 0.018 4.347 4.320 0.016 0.000 0.198 204 K C -0.457 176.181 176.600 0.064 0.000 1.045 204 K CA 0.367 56.679 56.287 0.043 0.000 0.988 204 K CB 0.395 32.889 32.500 -0.010 0.000 0.783 204 K HN -0.095 nan 8.250 nan 0.000 0.484 205 L N 1.857 123.125 121.223 0.074 0.000 2.356 205 L HA 0.438 4.788 4.340 0.016 0.000 0.277 205 L C -1.201 175.813 176.870 0.241 0.000 0.996 205 L CA -0.385 54.551 54.840 0.159 0.000 0.822 205 L CB 1.949 44.013 42.059 0.009 0.000 1.256 205 L HN 0.013 nan 8.230 nan 0.000 0.413 206 E N 0.777 121.175 120.200 0.329 0.000 2.340 206 E HA 0.800 5.160 4.350 0.016 0.000 0.273 206 E C -0.852 175.865 176.600 0.195 0.000 0.891 206 E CA -0.860 55.680 56.400 0.234 0.000 0.757 206 E CB 2.857 32.677 29.700 0.200 0.000 1.231 206 E HN 0.645 nan 8.360 nan 0.000 0.439 207 T N -1.343 113.313 114.554 0.169 0.000 2.816 207 T HA 0.905 5.264 4.350 0.016 0.000 0.299 207 T C -1.323 173.432 174.700 0.092 0.000 1.230 207 T CA -0.580 61.586 62.100 0.111 0.000 1.007 207 T CB 1.919 70.848 68.868 0.101 0.000 1.289 207 T HN 0.721 nan 8.240 nan 0.000 0.508 208 A N 0.456 123.294 122.820 0.030 0.000 2.590 208 A HA 0.687 5.016 4.320 0.016 0.000 0.294 208 A C -1.750 175.809 177.584 -0.042 0.000 1.046 208 A CA -0.705 51.308 52.037 -0.040 0.000 0.684 208 A CB 1.289 20.206 19.000 -0.139 0.000 1.279 208 A HN 1.479 nan 8.150 nan 0.000 0.415 209 V N 2.798 122.676 119.914 -0.059 0.000 2.711 209 V HA 0.498 4.628 4.120 0.016 0.000 0.304 209 V C -1.091 174.986 176.094 -0.029 0.000 1.097 209 V CA -0.987 61.304 62.300 -0.016 0.000 0.906 209 V CB 2.105 33.946 31.823 0.030 0.000 1.015 209 V HN 0.945 nan 8.190 nan 0.000 0.427 210 N N 4.369 123.062 118.700 -0.012 0.000 2.432 210 N HA 0.902 5.652 4.740 0.016 0.000 0.292 210 N C -0.972 174.531 175.510 -0.013 0.000 1.193 210 N CA -0.661 52.378 53.050 -0.020 0.000 0.878 210 N CB 3.003 41.474 38.487 -0.026 0.000 1.252 210 N HN 0.677 nan 8.380 nan 0.000 0.520 211 L N -0.875 120.324 121.223 -0.040 0.000 3.189 211 L HA 0.495 4.845 4.340 0.016 0.000 0.244 211 L C -1.991 174.842 176.870 -0.062 0.000 0.980 211 L CA -0.451 54.329 54.840 -0.100 0.000 1.035 211 L CB 1.277 43.219 42.059 -0.195 0.000 1.625 211 L HN 0.836 nan 8.230 nan 0.000 0.447 212 A N 2.541 125.323 122.820 -0.063 0.000 2.455 212 A HA 0.674 5.004 4.320 0.016 0.000 0.300 212 A C -2.320 175.304 177.584 0.067 0.000 1.040 212 A CA -0.304 51.745 52.037 0.021 0.000 0.697 212 A CB 1.418 20.416 19.000 -0.003 0.000 1.265 212 A HN 0.694 nan 8.150 nan 0.000 0.407 213 W N 2.089 123.412 121.300 0.039 0.000 2.429 213 W HA 0.534 5.204 4.660 0.017 0.000 0.314 213 W C -0.373 176.176 176.519 0.051 0.000 1.062 213 W CA 0.144 57.504 57.345 0.026 0.000 1.211 213 W CB 1.907 31.381 29.460 0.024 0.000 1.305 213 W HN 0.610 nan 8.180 nan 0.000 0.476 214 T N 5.815 120.335 114.554 -0.057 0.000 2.728 214 T HA 0.474 4.833 4.350 0.016 0.000 0.296 214 T C 0.627 175.433 174.700 0.177 0.000 0.940 214 T CA -0.443 61.669 62.100 0.019 0.000 1.013 214 T CB 0.706 69.491 68.868 -0.137 0.000 0.912 214 T HN 0.608 nan 8.240 nan 0.000 0.484 215 A N 2.842 125.887 122.820 0.375 0.000 2.552 215 A HA 0.505 4.834 4.320 0.016 0.000 0.241 215 A C 1.612 179.363 177.584 0.279 0.000 1.103 215 A CA 0.606 52.889 52.037 0.410 0.000 0.789 215 A CB -0.757 18.375 19.000 0.219 0.000 1.050 215 A HN 1.546 nan 8.150 nan 0.000 0.515 216 G N -0.324 108.632 108.800 0.260 0.000 3.211 216 G HA2 -0.265 3.704 3.960 0.016 0.000 0.206 216 G HA3 -0.265 3.704 3.960 0.016 0.000 0.206 216 G C 0.478 175.495 174.900 0.196 0.000 1.418 216 G CA 1.033 46.226 45.100 0.155 0.000 0.958 216 G HN 1.838 nan 8.290 nan 0.000 0.567 217 N N -1.218 117.639 118.700 0.262 0.000 2.565 217 N HA -0.015 4.734 4.740 0.016 0.000 0.236 217 N C 0.321 175.852 175.510 0.035 0.000 1.542 217 N CA 0.819 54.055 53.050 0.309 0.000 2.933 217 N CB -0.539 38.037 38.487 0.149 0.000 1.489 217 N HN 0.583 nan 8.380 nan 0.000 1.057 218 S N 0.455 116.015 115.700 -0.234 0.000 2.540 218 S HA -0.102 4.378 4.470 0.016 0.000 0.272 218 S C 0.736 174.956 174.600 -0.634 0.000 1.357 218 S CA 0.254 58.204 58.200 -0.417 0.000 1.011 218 S CB 0.453 63.395 63.200 -0.431 0.000 0.852 218 S HN 0.396 nan 8.310 nan 0.000 0.535 219 N N 0.203 118.654 118.700 -0.414 0.000 2.097 219 N HA 0.059 4.809 4.740 0.016 0.000 0.235 219 N C -0.639 174.552 175.510 -0.533 0.000 1.252 219 N CA 0.601 53.450 53.050 -0.334 0.000 0.944 219 N CB 0.207 38.590 38.487 -0.173 0.000 1.005 219 N HN 0.635 nan 8.380 nan 0.000 0.399 220 T N -0.118 114.244 114.554 -0.320 0.000 3.393 220 T HA 0.214 4.573 4.350 0.016 0.000 0.359 220 T C -1.592 173.009 174.700 -0.166 0.000 1.380 220 T CA -0.750 61.153 62.100 -0.329 0.000 1.132 220 T CB 1.362 70.078 68.868 -0.254 0.000 1.284 220 T HN 0.490 nan 8.240 nan 0.000 0.477 221 R N 2.442 122.823 120.500 -0.198 0.000 2.514 221 R HA 0.736 5.085 4.340 0.016 0.000 0.301 221 R C -1.397 174.822 176.300 -0.135 0.000 0.962 221 R CA -0.609 55.445 56.100 -0.076 0.000 0.882 221 R CB 1.008 31.268 30.300 -0.066 0.000 1.143 221 R HN 0.410 nan 8.270 nan 0.000 0.452 222 F N 0.314 120.251 119.950 -0.023 0.000 2.452 222 F HA 0.712 5.248 4.527 0.014 0.000 0.353 222 F C 0.852 176.643 175.800 -0.016 0.000 1.089 222 F CA -0.259 57.736 58.000 -0.009 0.000 1.080 222 F CB 1.976 40.972 39.000 -0.006 0.000 1.399 222 F HN 0.780 nan 8.300 nan 0.000 0.492 223 G N 1.096 110.035 108.800 0.232 0.000 2.269 223 G HA2 0.521 4.491 3.960 0.016 0.000 0.297 223 G HA3 0.521 4.491 3.960 0.016 0.000 0.297 223 G C -1.822 173.131 174.900 0.088 0.000 1.340 223 G CA -0.521 44.642 45.100 0.106 0.000 1.240 223 G HN 0.469 nan 8.290 nan 0.000 0.596 224 I N 2.092 122.698 120.570 0.059 0.000 2.382 224 I HA 0.686 4.866 4.170 0.016 0.000 0.286 224 I C 0.444 176.567 176.117 0.009 0.000 1.002 224 I CA -0.781 60.540 61.300 0.034 0.000 1.135 224 I CB 1.888 39.902 38.000 0.024 0.000 1.288 224 I HN 0.580 nan 8.210 nan 0.000 0.448 225 A N 5.155 127.975 122.820 0.000 0.000 2.386 225 A HA 1.037 5.366 4.320 0.016 0.000 0.308 225 A C -0.732 176.845 177.584 -0.012 0.000 1.128 225 A CA -0.583 51.449 52.037 -0.008 0.000 0.789 225 A CB 1.920 20.915 19.000 -0.009 0.000 1.325 225 A HN 0.959 nan 8.150 nan 0.000 0.437 226 A N 0.746 123.550 122.820 -0.026 0.000 2.585 226 A HA 0.641 4.970 4.320 0.016 0.000 0.299 226 A C -1.062 176.469 177.584 -0.087 0.000 1.047 226 A CA -0.380 51.628 52.037 -0.047 0.000 0.723 226 A CB 0.941 19.884 19.000 -0.094 0.000 1.275 226 A HN 1.056 nan 8.150 nan 0.000 0.408 227 K N 1.783 122.161 120.400 -0.036 0.000 2.482 227 K HA 0.594 4.923 4.320 0.016 0.000 0.251 227 K C -1.945 174.742 176.600 0.144 0.000 0.936 227 K CA -0.475 55.816 56.287 0.005 0.000 0.791 227 K CB 1.456 34.003 32.500 0.078 0.000 1.213 227 K HN 0.741 nan 8.250 nan 0.000 0.428 228 Y N 3.029 123.399 120.300 0.116 0.000 2.504 228 Y HA 0.106 4.666 4.550 0.017 0.000 0.339 228 Y C 0.401 176.362 175.900 0.103 0.000 0.974 228 Y CA -0.923 57.234 58.100 0.096 0.000 1.232 228 Y CB 1.598 40.104 38.460 0.076 0.000 1.108 228 Y HN 0.567 nan 8.280 nan 0.000 0.509 229 Q N 4.844 124.792 119.800 0.247 0.000 2.828 229 Q HA 0.029 4.379 4.340 0.016 0.000 0.234 229 Q C -0.115 175.969 176.000 0.140 0.000 1.348 229 Q CA -0.371 55.532 55.803 0.166 0.000 0.878 229 Q CB -0.300 28.513 28.738 0.124 0.000 1.721 229 Q HN 0.472 nan 8.270 nan 0.000 0.550 230 I N 1.926 122.596 120.570 0.167 0.000 2.880 230 I HA -0.179 4.000 4.170 0.016 0.000 0.296 230 I C 1.098 177.267 176.117 0.086 0.000 1.220 230 I CA 0.307 61.681 61.300 0.123 0.000 1.435 230 I CB 0.092 38.180 38.000 0.147 0.000 1.339 230 I HN 0.570 nan 8.210 nan 0.000 0.583 231 D N 5.446 125.879 120.400 0.055 0.000 2.126 231 D HA -0.097 4.553 4.640 0.016 0.000 0.190 231 D C -1.083 175.245 176.300 0.046 0.000 1.001 231 D CA 1.329 55.353 54.000 0.041 0.000 0.841 231 D CB -1.474 39.340 40.800 0.023 0.000 0.949 231 D HN 0.534 nan 8.370 nan 0.000 0.446 232 P HA 0.075 nan 4.420 nan 0.000 0.272 232 P C -0.469 176.870 177.300 0.066 0.000 1.230 232 P CA -0.124 63.007 63.100 0.051 0.000 0.788 232 P CB 0.494 32.225 31.700 0.051 0.000 0.949 233 D N 0.765 121.197 120.400 0.054 0.000 2.669 233 D HA 0.328 4.978 4.640 0.016 0.000 0.229 233 D C 0.037 176.379 176.300 0.070 0.000 1.092 233 D CA 0.949 54.981 54.000 0.052 0.000 1.175 233 D CB -1.207 39.612 40.800 0.033 0.000 1.133 233 D HN 0.453 nan 8.370 nan 0.000 0.471 234 A N 0.931 123.815 122.820 0.108 0.000 2.411 234 A HA 0.395 4.724 4.320 0.016 0.000 0.303 234 A C -0.504 177.245 177.584 0.276 0.000 1.038 234 A CA -0.881 51.257 52.037 0.169 0.000 1.011 234 A CB -0.171 18.966 19.000 0.229 0.000 1.505 234 A HN 0.361 nan 8.150 nan 0.000 0.380 235 C N 1.326 120.760 119.300 0.223 0.000 2.486 235 C HA 0.993 5.462 4.460 0.016 0.000 0.348 235 C C 0.254 175.460 174.990 0.360 0.000 1.203 235 C CA -0.594 58.611 59.018 0.312 0.000 1.911 235 C CB 0.725 28.570 27.740 0.176 0.000 2.340 235 C HN 0.735 nan 8.230 nan 0.000 0.511 236 F N 0.167 120.165 119.950 0.081 0.000 2.990 236 F HA 0.723 5.260 4.527 0.016 0.000 0.357 236 F C 0.565 176.384 175.800 0.032 0.000 1.395 236 F CA -0.687 57.367 58.000 0.089 0.000 1.087 236 F CB 0.324 39.399 39.000 0.124 0.000 1.655 236 F HN 0.548 nan 8.300 nan 0.000 0.456 237 S N -1.193 114.660 115.700 0.254 0.000 2.550 237 S HA 0.672 5.152 4.470 0.016 0.000 0.270 237 S C -1.017 173.617 174.600 0.058 0.000 1.145 237 S CA -0.379 57.868 58.200 0.079 0.000 0.852 237 S CB 1.683 64.888 63.200 0.010 0.000 1.119 237 S HN 0.686 nan 8.310 nan 0.000 0.465 238 A N 1.129 123.939 122.820 -0.016 0.000 2.911 238 A HA 0.455 4.784 4.320 0.016 0.000 0.304 238 A C -0.266 177.313 177.584 -0.007 0.000 1.144 238 A CA -0.512 51.511 52.037 -0.025 0.000 0.988 238 A CB -0.349 18.598 19.000 -0.088 0.000 1.141 238 A HN 0.440 nan 8.150 nan 0.000 0.552 239 K N 0.783 121.186 120.400 0.005 0.000 2.256 239 K HA 0.184 4.514 4.320 0.016 0.000 0.213 239 K C -0.406 176.191 176.600 -0.005 0.000 1.182 239 K CA 0.399 56.685 56.287 -0.003 0.000 1.224 239 K CB -0.958 31.534 32.500 -0.012 0.000 1.197 239 K HN 0.280 nan 8.250 nan 0.000 0.223 240 V N 1.822 121.734 119.914 -0.003 0.000 2.357 240 V HA 0.246 4.375 4.120 0.016 0.000 0.284 240 V C 0.180 176.273 176.094 -0.001 0.000 1.018 240 V CA -1.157 61.141 62.300 -0.005 0.000 0.841 240 V CB 1.343 33.162 31.823 -0.006 0.000 0.991 240 V HN 0.437 nan 8.190 nan 0.000 0.437 241 N N 3.501 122.199 118.700 -0.003 0.000 2.473 241 N HA 0.307 5.057 4.740 0.016 0.000 0.291 241 N C 0.519 176.041 175.510 0.019 0.000 1.083 241 N CA -0.218 52.845 53.050 0.020 0.000 0.951 241 N CB 1.750 40.240 38.487 0.006 0.000 1.164 241 N HN 0.678 nan 8.380 nan 0.000 0.480 242 N N -0.060 118.675 118.700 0.058 0.000 2.412 242 N HA -0.071 4.678 4.740 0.016 0.000 0.184 242 N C 1.368 176.922 175.510 0.073 0.000 1.101 242 N CA 0.090 53.128 53.050 -0.020 0.000 0.881 242 N CB 0.376 38.685 38.487 -0.297 0.000 0.969 242 N HN 0.556 nan 8.380 nan 0.000 0.459 243 S N 0.211 115.987 115.700 0.126 0.000 2.357 243 S HA -0.061 4.418 4.470 0.016 0.000 0.221 243 S C 1.305 175.922 174.600 0.029 0.000 1.031 243 S CA 1.253 59.510 58.200 0.095 0.000 0.982 243 S CB 0.022 63.256 63.200 0.057 0.000 0.853 243 S HN 0.278 nan 8.310 nan 0.000 0.458 244 S N -1.060 114.643 115.700 0.005 0.000 4.487 244 S HA 0.196 4.675 4.470 0.016 0.000 0.061 244 S C -0.981 173.601 174.600 -0.029 0.000 0.856 244 S CA -0.657 57.535 58.200 -0.015 0.000 0.965 244 S CB -1.382 61.806 63.200 -0.021 0.000 0.573 244 S HN 0.225 nan 8.310 nan 0.000 0.780 245 L N 3.350 124.554 121.223 -0.031 0.000 2.298 245 L HA 0.666 5.016 4.340 0.016 0.000 0.284 245 L C -0.408 176.441 176.870 -0.035 0.000 1.013 245 L CA -0.467 54.340 54.840 -0.054 0.000 0.824 245 L CB 1.328 43.336 42.059 -0.086 0.000 1.221 245 L HN 0.386 nan 8.230 nan 0.000 0.418 246 I N 2.902 123.459 120.570 -0.022 0.000 2.595 246 I HA 0.622 4.801 4.170 0.016 0.000 0.275 246 I C 0.484 176.613 176.117 0.020 0.000 1.092 246 I CA -0.174 61.127 61.300 0.003 0.000 1.145 246 I CB 0.708 38.720 38.000 0.020 0.000 1.276 246 I HN 0.608 nan 8.210 nan 0.000 0.497 247 G N 4.759 113.560 108.800 0.003 0.000 2.658 247 G HA2 0.838 4.808 3.960 0.016 0.000 0.292 247 G HA3 0.838 4.808 3.960 0.016 0.000 0.292 247 G C -1.632 173.289 174.900 0.036 0.000 1.320 247 G CA -0.501 44.610 45.100 0.019 0.000 0.933 247 G HN 0.191 nan 8.290 nan 0.000 0.476 248 L N -0.214 121.045 121.223 0.059 0.000 2.445 248 L HA 0.693 5.042 4.340 0.016 0.000 0.262 248 L C 0.493 177.202 176.870 -0.268 0.000 0.974 248 L CA -0.423 54.475 54.840 0.098 0.000 0.822 248 L CB 2.394 44.687 42.059 0.389 0.000 1.339 248 L HN 0.781 nan 8.230 nan 0.000 0.409 249 G N 1.047 109.706 108.800 -0.234 0.000 2.343 249 G HA2 0.572 4.541 3.960 0.016 0.000 0.319 249 G HA3 0.572 4.541 3.960 0.016 0.000 0.319 249 G C -1.427 173.260 174.900 -0.354 0.000 1.126 249 G CA -0.208 44.600 45.100 -0.487 0.000 0.889 249 G HN 0.491 nan 8.290 nan 0.000 0.457 250 Y N 1.048 121.145 120.300 -0.339 0.000 2.526 250 Y HA 0.381 4.939 4.550 0.014 0.000 0.328 250 Y C 0.480 175.860 175.900 -0.866 0.000 0.995 250 Y CA -1.154 56.350 58.100 -0.993 0.000 1.304 250 Y CB 1.422 39.403 38.460 -0.799 0.000 1.096 250 Y HN 0.313 nan 8.280 nan 0.000 0.499 251 T N 3.651 117.811 114.554 -0.657 0.000 2.817 251 T HA 0.409 4.768 4.350 0.016 0.000 0.293 251 T C -0.267 174.255 174.700 -0.297 0.000 0.964 251 T CA -0.562 61.320 62.100 -0.362 0.000 1.085 251 T CB 0.833 69.590 68.868 -0.185 0.000 0.921 251 T HN 0.491 nan 8.240 nan 0.000 0.502 252 Q N 1.544 121.230 119.800 -0.191 0.000 2.372 252 Q HA 0.577 4.927 4.340 0.016 0.000 0.273 252 Q C -0.810 175.158 176.000 -0.054 0.000 1.078 252 Q CA -0.672 55.082 55.803 -0.082 0.000 0.806 252 Q CB 2.144 30.846 28.738 -0.060 0.000 1.332 252 Q HN 0.569 nan 8.270 nan 0.000 0.435 253 T N 2.048 116.597 114.554 -0.009 0.000 2.841 253 T HA 0.594 4.954 4.350 0.016 0.000 0.283 253 T C -0.287 174.413 174.700 0.001 0.000 1.000 253 T CA -0.705 61.391 62.100 -0.007 0.000 0.977 253 T CB 0.541 69.414 68.868 0.008 0.000 0.979 253 T HN 0.432 nan 8.240 nan 0.000 0.446 254 L N 2.428 123.646 121.223 -0.008 0.000 2.892 254 L HA 0.464 4.813 4.340 0.016 0.000 0.251 254 L C 0.028 176.891 176.870 -0.011 0.000 1.339 254 L CA -0.996 53.840 54.840 -0.006 0.000 0.900 254 L CB -0.008 42.045 42.059 -0.010 0.000 1.246 254 L HN 0.628 nan 8.230 nan 0.000 0.524 255 K N 1.723 122.119 120.400 -0.006 0.000 1.230 255 K HA -0.246 4.083 4.320 0.016 0.000 0.741 255 K C -1.980 174.606 176.600 -0.023 0.000 1.952 255 K CA 1.351 57.632 56.287 -0.011 0.000 1.413 255 K CB -0.859 31.635 32.500 -0.009 0.000 2.455 255 K HN 0.327 nan 8.250 nan 0.000 0.451 256 P HA -0.290 nan 4.420 nan 0.000 0.285 256 P C 0.761 178.036 177.300 -0.042 0.000 0.840 256 P CA 2.678 65.755 63.100 -0.037 0.000 0.947 256 P CB -1.324 30.343 31.700 -0.055 0.000 0.941 257 G N -1.765 106.992 108.800 -0.071 0.000 3.228 257 G HA2 0.508 4.478 3.960 0.016 0.000 0.245 257 G HA3 0.508 4.478 3.960 0.016 0.000 0.245 257 G C 0.408 175.261 174.900 -0.079 0.000 1.051 257 G CA 0.021 45.077 45.100 -0.073 0.000 0.809 257 G HN 0.340 nan 8.290 nan 0.000 0.531 258 I N 1.433 121.954 120.570 -0.081 0.000 2.359 258 I HA 0.435 4.614 4.170 0.016 0.000 0.294 258 I C -0.257 175.842 176.117 -0.030 0.000 0.987 258 I CA -0.766 60.498 61.300 -0.059 0.000 1.225 258 I CB 1.982 39.937 38.000 -0.075 0.000 1.366 258 I HN -0.090 nan 8.210 nan 0.000 0.466 259 K N 6.949 127.336 120.400 -0.023 0.000 2.501 259 K HA 0.570 4.900 4.320 0.016 0.000 0.252 259 K C -2.230 174.323 176.600 -0.078 0.000 0.934 259 K CA -0.778 55.484 56.287 -0.042 0.000 0.797 259 K CB 2.780 35.257 32.500 -0.038 0.000 1.270 259 K HN 0.511 nan 8.250 nan 0.000 0.431 260 L N 2.403 123.573 121.223 -0.088 0.000 2.325 260 L HA 0.505 4.855 4.340 0.016 0.000 0.281 260 L C -1.398 175.371 176.870 -0.169 0.000 1.004 260 L CA 0.283 55.052 54.840 -0.119 0.000 0.823 260 L CB 1.954 43.975 42.059 -0.063 0.000 1.236 260 L HN 0.722 nan 8.230 nan 0.000 0.415 261 T N 6.582 120.973 114.554 -0.271 0.000 2.792 261 T HA 0.664 5.023 4.350 0.016 0.000 0.280 261 T C -0.590 173.961 174.700 -0.248 0.000 0.990 261 T CA -0.335 61.584 62.100 -0.302 0.000 0.960 261 T CB 0.950 69.557 68.868 -0.435 0.000 0.939 261 T HN 0.465 nan 8.240 nan 0.000 0.439 262 L N 2.473 123.588 121.223 -0.180 0.000 2.408 262 L HA 0.811 5.161 4.340 0.016 0.000 0.268 262 L C -0.109 176.664 176.870 -0.161 0.000 0.986 262 L CA -0.770 54.014 54.840 -0.095 0.000 0.820 262 L CB 2.162 44.238 42.059 0.028 0.000 1.303 262 L HN 0.673 nan 8.230 nan 0.000 0.411 263 S N 2.028 117.562 115.700 -0.276 0.000 2.651 263 S HA 0.983 5.463 4.470 0.016 0.000 0.279 263 S C -1.512 172.897 174.600 -0.319 0.000 1.148 263 S CA 0.015 57.786 58.200 -0.714 0.000 0.837 263 S CB 2.370 65.217 63.200 -0.589 0.000 1.138 263 S HN 0.894 nan 8.310 nan 0.000 0.478 264 A N 0.736 123.357 122.820 -0.332 0.000 2.610 264 A HA 0.784 5.113 4.320 0.016 0.000 0.291 264 A C -2.113 175.493 177.584 0.036 0.000 1.086 264 A CA -0.568 51.472 52.037 0.005 0.000 0.677 264 A CB 1.342 20.442 19.000 0.167 0.000 1.278 264 A HN 1.252 nan 8.150 nan 0.000 0.414 265 L N 0.511 121.784 121.223 0.083 0.000 2.386 265 L HA 0.855 5.205 4.340 0.016 0.000 0.271 265 L C -1.878 175.092 176.870 0.167 0.000 0.993 265 L CA -0.489 54.390 54.840 0.065 0.000 0.819 265 L CB 1.664 43.708 42.059 -0.025 0.000 1.294 265 L HN 0.530 nan 8.230 nan 0.000 0.414 266 L N 4.447 125.786 121.223 0.193 0.000 2.372 266 L HA 0.464 4.813 4.340 0.016 0.000 0.273 266 L C -0.474 176.535 176.870 0.232 0.000 0.989 266 L CA -0.207 54.904 54.840 0.453 0.000 0.841 266 L CB 1.491 43.671 42.059 0.202 0.000 1.225 266 L HN 0.458 nan 8.230 nan 0.000 0.414 267 D N 2.345 122.784 120.400 0.066 0.000 3.058 267 D HA 0.495 5.144 4.640 0.016 0.000 0.272 267 D C 1.049 177.329 176.300 -0.032 0.000 1.350 267 D CA 0.936 54.926 54.000 -0.016 0.000 0.863 267 D CB 0.315 41.069 40.800 -0.077 0.000 1.064 267 D HN 0.708 nan 8.370 nan 0.000 0.488 268 G N 1.516 110.377 108.800 0.102 0.000 2.588 268 G HA2 -0.278 3.691 3.960 0.016 0.000 0.273 268 G HA3 -0.278 3.691 3.960 0.016 0.000 0.273 268 G C 0.100 175.036 174.900 0.059 0.000 1.211 268 G CA 0.124 45.276 45.100 0.087 0.000 0.958 268 G HN 0.366 nan 8.290 nan 0.000 0.543 269 K N 1.122 121.507 120.400 -0.025 0.000 3.461 269 K HA 0.200 4.529 4.320 0.016 0.000 0.173 269 K C -0.282 176.281 176.600 -0.060 0.000 1.017 269 K CA -0.299 55.965 56.287 -0.040 0.000 0.848 269 K CB 0.217 32.742 32.500 0.042 0.000 0.733 269 K HN 0.518 nan 8.250 nan 0.000 0.475 270 N N 0.603 119.246 118.700 -0.095 0.000 2.482 270 N HA 0.005 4.754 4.740 0.016 0.000 0.260 270 N C 0.618 176.090 175.510 -0.063 0.000 1.236 270 N CA -0.144 52.865 53.050 -0.069 0.000 0.938 270 N CB 2.074 40.518 38.487 -0.073 0.000 1.128 270 N HN -0.045 nan 8.380 nan 0.000 0.448 271 V N 1.990 121.879 119.914 -0.041 0.000 2.627 271 V HA 0.024 4.154 4.120 0.016 0.000 0.239 271 V C 1.062 177.138 176.094 -0.030 0.000 1.077 271 V CA 1.166 63.447 62.300 -0.032 0.000 1.103 271 V CB -0.086 31.724 31.823 -0.020 0.000 0.802 271 V HN 0.639 nan 8.190 nan 0.000 0.482 272 N N -0.677 118.007 118.700 -0.027 0.000 2.236 272 N HA 0.274 5.023 4.740 0.016 0.000 0.196 272 N C 1.198 176.691 175.510 -0.028 0.000 1.114 272 N CA 0.700 53.736 53.050 -0.024 0.000 0.859 272 N CB 0.822 39.298 38.487 -0.018 0.000 0.982 272 N HN 0.575 nan 8.380 nan 0.000 0.493 273 A N 0.453 123.251 122.820 -0.037 0.000 1.969 273 A HA 0.563 4.892 4.320 0.016 0.000 0.205 273 A C 0.908 178.461 177.584 -0.052 0.000 1.364 273 A CA 0.702 52.714 52.037 -0.041 0.000 0.756 273 A CB 0.298 19.273 19.000 -0.043 0.000 0.988 273 A HN 0.235 nan 8.150 nan 0.000 0.490 274 G N -3.368 105.390 108.800 -0.070 0.000 2.356 274 G HA2 0.559 4.529 3.960 0.016 0.000 0.294 274 G HA3 0.559 4.529 3.960 0.016 0.000 0.294 274 G C -0.306 174.504 174.900 -0.150 0.000 1.423 274 G CA 0.245 45.290 45.100 -0.091 0.000 0.806 274 G HN 1.091 nan 8.290 nan 0.000 0.527 275 G N -1.714 106.973 108.800 -0.187 0.000 3.187 275 G HA2 0.611 4.580 3.960 0.016 0.000 0.175 275 G HA3 0.611 4.580 3.960 0.016 0.000 0.175 275 G C -1.430 173.199 174.900 -0.451 0.000 1.112 275 G CA -0.490 44.405 45.100 -0.342 0.000 0.821 275 G HN 0.696 nan 8.290 nan 0.000 0.636 276 H N 0.871 119.949 119.070 0.013 0.000 2.708 276 H HA 0.603 5.167 4.556 0.013 0.000 0.320 276 H C -0.859 174.487 175.328 0.031 0.000 0.991 276 H CA -0.414 55.647 56.048 0.021 0.000 1.243 276 H CB 1.679 31.457 29.762 0.025 0.000 1.446 276 H HN 0.124 nan 8.280 nan 0.000 0.502 277 K N 2.314 122.797 120.400 0.139 0.000 2.371 277 K HA 0.452 4.782 4.320 0.016 0.000 0.251 277 K C -0.671 175.996 176.600 0.111 0.000 0.934 277 K CA -0.586 55.765 56.287 0.107 0.000 0.798 277 K CB 2.855 35.404 32.500 0.083 0.000 1.204 277 K HN 0.384 nan 8.250 nan 0.000 0.427 278 L N 0.642 121.922 121.223 0.094 0.000 2.334 278 L HA 0.837 5.186 4.340 0.016 0.000 0.270 278 L C -0.280 176.626 176.870 0.059 0.000 1.018 278 L CA -0.476 54.413 54.840 0.082 0.000 0.811 278 L CB 1.728 43.840 42.059 0.087 0.000 1.271 278 L HN 0.713 nan 8.230 nan 0.000 0.443 279 G N 3.371 112.189 108.800 0.030 0.000 2.448 279 G HA2 0.637 4.606 3.960 0.016 0.000 0.324 279 G HA3 0.637 4.606 3.960 0.016 0.000 0.324 279 G C -1.530 173.361 174.900 -0.015 0.000 1.203 279 G CA -0.632 44.470 45.100 0.004 0.000 0.954 279 G HN 0.529 nan 8.290 nan 0.000 0.480 280 L N 0.904 122.128 121.223 0.001 0.000 2.362 280 L HA 0.811 5.160 4.340 0.016 0.000 0.271 280 L C 0.328 177.195 176.870 -0.006 0.000 1.002 280 L CA -0.980 53.851 54.840 -0.014 0.000 0.818 280 L CB 2.585 44.647 42.059 0.005 0.000 1.298 280 L HN 0.685 nan 8.230 nan 0.000 0.420 281 G N 2.631 111.355 108.800 -0.127 0.000 2.707 281 G HA2 0.702 4.672 3.960 0.016 0.000 0.299 281 G HA3 0.702 4.672 3.960 0.016 0.000 0.299 281 G C -1.516 173.204 174.900 -0.299 0.000 1.442 281 G CA -0.306 44.602 45.100 -0.320 0.000 1.009 281 G HN 0.216 nan 8.290 nan 0.000 0.515 282 L N 1.116 122.260 121.223 -0.132 0.000 2.370 282 L HA 0.719 5.069 4.340 0.016 0.000 0.266 282 L C -0.178 176.712 176.870 0.034 0.000 1.002 282 L CA -1.002 53.812 54.840 -0.043 0.000 0.818 282 L CB 2.404 44.483 42.059 0.034 0.000 1.325 282 L HN 0.429 nan 8.230 nan 0.000 0.418 283 E N 2.225 122.454 120.200 0.047 0.000 2.343 283 E HA 0.230 4.590 4.350 0.016 0.000 0.260 283 E C -2.011 174.678 176.600 0.150 0.000 0.908 283 E CA -0.316 56.153 56.400 0.114 0.000 0.814 283 E CB 1.516 31.259 29.700 0.072 0.000 1.302 283 E HN 0.489 nan 8.360 nan 0.000 0.408 284 F N 4.073 124.042 119.950 0.032 0.000 2.385 284 F HA 0.384 4.921 4.527 0.016 0.000 0.360 284 F C 0.142 175.960 175.800 0.029 0.000 1.122 284 F CA -0.286 57.728 58.000 0.023 0.000 1.090 284 F CB 1.093 40.105 39.000 0.020 0.000 1.150 284 F HN 0.421 nan 8.300 nan 0.000 0.472 285 Q N 4.871 124.554 119.800 -0.195 0.000 2.823 285 Q HA 0.910 5.259 4.340 0.016 0.000 0.230 285 Q C -1.355 174.517 176.000 -0.213 0.000 1.026 285 Q CA -0.696 55.058 55.803 -0.081 0.000 0.940 285 Q CB 2.121 30.832 28.738 -0.046 0.000 1.382 285 Q HN 0.897 nan 8.270 nan 0.000 0.502 286 A N -0.669 122.112 122.820 -0.066 0.000 2.573 286 A HA 0.494 4.824 4.320 0.016 0.000 0.310 286 A C -0.857 176.727 177.584 -0.001 0.000 1.142 286 A CA -0.076 51.934 52.037 -0.045 0.000 0.620 286 A CB 0.795 19.826 19.000 0.051 0.000 1.382 286 A HN 0.762 nan 8.150 nan 0.000 0.545 287 R N -0.998 119.512 120.500 0.016 0.000 3.901 287 R HA 0.507 4.857 4.340 0.016 0.000 0.145 287 R C 0.289 176.620 176.300 0.052 0.000 1.166 287 R CA 1.179 57.296 56.100 0.027 0.000 1.031 287 R CB -0.230 30.075 30.300 0.009 0.000 1.380 287 R HN 1.307 nan 8.270 nan 0.000 0.464 288 S N 0.000 115.725 115.700 0.042 0.000 2.498 288 S HA 0.000 4.479 4.470 0.016 0.000 0.327 288 S CA 0.000 58.229 58.200 0.048 0.000 1.107 288 S CB 0.000 63.230 63.200 0.049 0.000 0.593 288 S HN 0.000 nan 8.310 nan 0.000 0.517