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 3ll7_1_A DATA FIRST_RESID 2 DATA SEQUENCE LFDEKEILAI TRWAKLYANQ SPDRILLGSN DIPPEYRAAV ATQIELWPRL DATA SEQUENCE RNKLPQWAGI SSLYIPSRLS LEQSSGAVTS SYKSRFIREG TKVVDLTGGL DATA SEQUENCE GIDFIALXSK ASQGIYIERN DETAVAARHN IPLLLNEGKD VNILTGDFKE DATA SEQUENCE YLPLIKTFHP DYIYVDPARR XXXXXRVYAI ADCEPDLIPL ATELLPFCSS DATA SEQUENCE ILAKLSPXID LWDTLQSLLH VQELHVVAAH GEVKELLVRX SLNEATIPPE DATA SEQUENCE KVPIHAINLL LEXTVIPFIF TXEEERSISI PYTDSIDKYV YEPHTALLKA DATA SEQUENCE GAFKTVAYRL GLRKLHPNSH LYTSEAYESA FPGRTFVLEE IIPFSTSVLK DATA SEQUENCE QLRKVVPQAS ISCRNFPLSP IELRQRSKXA DGGEKTLXGT TXADGKKVLL DATA SEQUENCE LLRKAE 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 L HA 0.000 nan 4.340 nan 0.000 0.249 2 L C 0.000 176.542 176.870 -0.547 0.000 1.165 2 L CA 0.000 54.534 54.840 -0.510 0.000 0.813 2 L CB 0.000 41.950 42.059 -0.182 0.000 0.961 3 F N 0.742 120.713 119.950 0.034 0.000 2.522 3 F HA 0.592 5.118 4.527 -0.001 0.000 0.324 3 F C 0.149 175.921 175.800 -0.047 0.000 1.077 3 F CA -0.813 57.182 58.000 -0.009 0.000 0.944 3 F CB 1.823 40.763 39.000 -0.101 0.000 1.175 3 F HN 0.595 nan 8.300 nan 0.000 0.468 4 D N 0.206 120.702 120.400 0.161 0.000 2.466 4 D HA 0.131 4.770 4.640 -0.002 0.000 0.262 4 D C 0.942 177.239 176.300 -0.005 0.000 1.177 4 D CA -0.447 53.589 54.000 0.060 0.000 1.035 4 D CB 0.504 41.336 40.800 0.052 0.000 1.105 4 D HN 0.538 nan 8.370 nan 0.000 0.551 5 E N 0.066 120.259 120.200 -0.010 0.000 2.058 5 E HA -0.276 4.073 4.350 -0.002 0.000 0.194 5 E C 1.777 178.323 176.600 -0.090 0.000 0.997 5 E CA 1.973 58.356 56.400 -0.029 0.000 0.801 5 E CB -0.159 29.552 29.700 0.018 0.000 0.746 5 E HN 0.529 nan 8.360 nan 0.000 0.450 6 K N 0.051 120.404 120.400 -0.080 0.000 2.063 6 K HA -0.208 4.111 4.320 -0.002 0.000 0.208 6 K C 2.039 178.500 176.600 -0.232 0.000 1.048 6 K CA 1.800 58.011 56.287 -0.127 0.000 0.928 6 K CB -0.093 32.360 32.500 -0.079 0.000 0.713 6 K HN 0.214 nan 8.250 nan 0.000 0.442 7 E N 0.260 120.332 120.200 -0.215 0.000 2.107 7 E HA -0.137 4.212 4.350 -0.002 0.000 0.191 7 E C 2.041 178.319 176.600 -0.536 0.000 0.982 7 E CA 1.121 57.294 56.400 -0.378 0.000 0.809 7 E CB -0.029 29.585 29.700 -0.143 0.000 0.756 7 E HN 0.345 nan 8.360 nan 0.000 0.459 8 I N 0.987 121.281 120.570 -0.461 0.000 2.226 8 I HA -0.280 3.889 4.170 -0.002 0.000 0.245 8 I C 2.277 178.077 176.117 -0.529 0.000 1.100 8 I CA 0.957 61.860 61.300 -0.661 0.000 1.374 8 I CB -0.193 37.338 38.000 -0.780 0.000 1.057 8 I HN 0.103 nan 8.210 nan 0.000 0.413 9 L N 0.543 121.539 121.223 -0.379 0.000 2.042 9 L HA -0.242 4.097 4.340 -0.002 0.000 0.210 9 L C 2.847 179.458 176.870 -0.433 0.000 1.076 9 L CA 1.535 56.204 54.840 -0.284 0.000 0.749 9 L CB -0.732 41.214 42.059 -0.188 0.000 0.893 9 L HN 0.258 nan 8.230 nan 0.000 0.432 10 A N 0.145 122.594 122.820 -0.619 0.000 1.877 10 A HA -0.176 4.143 4.320 -0.002 0.000 0.216 10 A C 2.210 179.182 177.584 -1.021 0.000 1.186 10 A CA 1.568 52.958 52.037 -1.079 0.000 0.620 10 A CB -0.686 17.482 19.000 -1.387 0.000 0.822 10 A HN 0.347 nan 8.150 nan 0.000 0.443 11 I N 0.416 120.632 120.570 -0.590 0.000 2.226 11 I HA -0.259 3.910 4.170 -0.002 0.000 0.245 11 I C 2.856 178.941 176.117 -0.053 0.000 1.100 11 I CA 1.900 63.109 61.300 -0.150 0.000 1.374 11 I CB -0.484 37.387 38.000 -0.215 0.000 1.057 11 I HN 0.561 nan 8.210 nan 0.000 0.413 12 T N -1.122 113.349 114.554 -0.138 0.000 2.857 12 T HA -0.207 4.142 4.350 -0.002 0.000 0.266 12 T C 1.991 176.611 174.700 -0.132 0.000 1.048 12 T CA 0.983 63.043 62.100 -0.068 0.000 1.139 12 T CB -0.426 68.432 68.868 -0.017 0.000 0.874 12 T HN 0.324 nan 8.240 nan 0.000 0.455 13 R N -0.427 119.927 120.500 -0.243 0.000 2.073 13 R HA -0.101 4.238 4.340 -0.002 0.000 0.234 13 R C 2.234 178.441 176.300 -0.154 0.000 1.134 13 R CA 1.668 57.610 56.100 -0.264 0.000 0.952 13 R CB -0.355 29.705 30.300 -0.400 0.000 0.850 13 R HN 0.461 nan 8.270 nan 0.000 0.433 14 W N 0.336 121.591 121.300 -0.075 0.000 2.388 14 W HA 0.028 4.686 4.660 -0.003 0.000 0.294 14 W C 2.359 178.901 176.519 0.039 0.000 1.212 14 W CA 0.805 58.167 57.345 0.027 0.000 1.271 14 W CB -0.932 28.598 29.460 0.117 0.000 1.126 14 W HN 0.324 nan 8.180 nan 0.000 0.535 15 A N 0.428 123.362 122.820 0.190 0.000 1.940 15 A HA -0.242 4.077 4.320 -0.002 0.000 0.219 15 A C 2.099 179.635 177.584 -0.080 0.000 1.176 15 A CA 2.258 54.321 52.037 0.043 0.000 0.631 15 A CB -0.746 18.221 19.000 -0.056 0.000 0.814 15 A HN 0.309 nan 8.150 nan 0.000 0.446 16 K N -0.869 119.454 120.400 -0.128 0.000 2.044 16 K HA -0.046 4.273 4.320 -0.002 0.000 0.204 16 K C 1.915 178.425 176.600 -0.150 0.000 1.049 16 K CA 1.223 57.407 56.287 -0.171 0.000 0.945 16 K CB -0.298 32.099 32.500 -0.172 0.000 0.724 16 K HN 0.283 nan 8.250 nan 0.000 0.440 17 L N 0.613 121.721 121.223 -0.191 0.000 2.079 17 L HA -0.147 4.192 4.340 -0.002 0.000 0.210 17 L C 0.913 177.530 176.870 -0.423 0.000 1.081 17 L CA 1.760 56.378 54.840 -0.370 0.000 0.752 17 L CB -0.276 41.444 42.059 -0.565 0.000 0.896 17 L HN 0.252 nan 8.230 nan 0.000 0.433 18 Y N -1.041 119.273 120.300 0.025 0.000 2.658 18 Y HA 0.469 5.018 4.550 -0.002 0.000 0.276 18 Y C 1.887 177.780 175.900 -0.011 0.000 1.167 18 Y CA -0.083 58.023 58.100 0.010 0.000 1.230 18 Y CB -0.958 37.511 38.460 0.015 0.000 1.144 18 Y HN 0.162 nan 8.280 nan 0.000 0.529 19 A N 1.183 124.028 122.820 0.042 0.000 2.032 19 A HA -0.281 4.038 4.320 -0.002 0.000 0.221 19 A C 2.049 179.650 177.584 0.028 0.000 1.165 19 A CA 2.186 54.219 52.037 -0.005 0.000 0.645 19 A CB -0.531 18.423 19.000 -0.077 0.000 0.807 19 A HN 0.602 nan 8.150 nan 0.000 0.453 20 N N -0.107 118.621 118.700 0.047 0.000 2.398 20 N HA -0.029 4.710 4.740 -0.002 0.000 0.188 20 N C 0.219 175.762 175.510 0.055 0.000 1.122 20 N CA 0.145 53.223 53.050 0.046 0.000 0.866 20 N CB -0.335 38.175 38.487 0.039 0.000 0.970 20 N HN 0.631 nan 8.380 nan 0.000 0.462 21 Q N 0.816 120.659 119.800 0.072 0.000 2.235 21 Q HA 0.259 4.598 4.340 -0.002 0.000 0.250 21 Q C 0.065 176.090 176.000 0.042 0.000 0.909 21 Q CA -0.611 55.223 55.803 0.052 0.000 0.910 21 Q CB 1.378 30.144 28.738 0.047 0.000 1.223 21 Q HN 0.357 nan 8.270 nan 0.000 0.432 22 S N 1.564 117.282 115.700 0.030 0.000 2.589 22 S HA 0.116 4.585 4.470 -0.002 0.000 0.265 22 S C -1.922 172.695 174.600 0.028 0.000 1.342 22 S CA -1.086 57.133 58.200 0.032 0.000 1.005 22 S CB 0.529 63.744 63.200 0.025 0.000 0.909 22 S HN 0.377 nan 8.310 nan 0.000 0.555 23 P HA -0.056 nan 4.420 nan 0.000 0.218 23 P C 0.634 177.942 177.300 0.015 0.000 1.148 23 P CA 1.147 64.267 63.100 0.033 0.000 0.822 23 P CB -0.032 31.695 31.700 0.045 0.000 0.784 24 D N -1.406 119.001 120.400 0.011 0.000 2.144 24 D HA -0.107 4.532 4.640 -0.002 0.000 0.200 24 D C 2.079 178.370 176.300 -0.015 0.000 0.978 24 D CA 0.850 54.849 54.000 -0.000 0.000 0.833 24 D CB -0.390 40.412 40.800 0.003 0.000 0.961 24 D HN 0.065 nan 8.370 nan 0.000 0.470 25 R N 0.365 120.856 120.500 -0.014 0.000 2.075 25 R HA -0.082 4.257 4.340 -0.002 0.000 0.232 25 R C 2.081 178.344 176.300 -0.062 0.000 1.126 25 R CA 0.724 56.805 56.100 -0.031 0.000 0.963 25 R CB -0.111 30.177 30.300 -0.019 0.000 0.858 25 R HN 0.053 nan 8.270 nan 0.000 0.435 26 I N 1.053 121.590 120.570 -0.056 0.000 2.151 26 I HA -0.298 3.870 4.170 -0.002 0.000 0.243 26 I C 2.131 178.183 176.117 -0.108 0.000 1.080 26 I CA 1.282 62.524 61.300 -0.096 0.000 1.339 26 I CB -0.977 36.997 38.000 -0.044 0.000 1.039 26 I HN 0.251 nan 8.210 nan 0.000 0.409 27 L N -0.116 121.070 121.223 -0.063 0.000 2.005 27 L HA -0.127 4.212 4.340 -0.002 0.000 0.207 27 L C 2.434 179.263 176.870 -0.068 0.000 1.072 27 L CA 1.817 56.623 54.840 -0.056 0.000 0.744 27 L CB -0.842 41.201 42.059 -0.026 0.000 0.895 27 L HN 0.154 nan 8.230 nan 0.000 0.433 28 L N -2.295 118.893 121.223 -0.058 0.000 2.354 28 L HA 0.191 4.530 4.340 -0.002 0.000 0.212 28 L C 1.708 178.541 176.870 -0.062 0.000 1.091 28 L CA 0.379 55.188 54.840 -0.051 0.000 0.828 28 L CB -0.819 41.219 42.059 -0.034 0.000 0.973 28 L HN 0.306 nan 8.230 nan 0.000 0.461 29 G N 0.349 109.103 108.800 -0.077 0.000 2.803 29 G HA2 0.086 4.045 3.960 -0.002 0.000 0.177 29 G HA3 0.086 4.045 3.960 -0.002 0.000 0.177 29 G C 1.085 175.922 174.900 -0.106 0.000 1.629 29 G CA 0.555 45.606 45.100 -0.082 0.000 1.077 29 G HN 0.271 nan 8.290 nan 0.000 0.556 30 S N 0.398 116.025 115.700 -0.122 0.000 2.306 30 S HA 0.110 4.579 4.470 -0.002 0.000 0.173 30 S C 0.838 175.324 174.600 -0.189 0.000 1.105 30 S CA 1.065 59.190 58.200 -0.126 0.000 1.383 30 S CB -0.893 62.248 63.200 -0.098 0.000 0.808 30 S HN 1.863 nan 8.310 nan 0.000 0.424 31 N N 0.822 119.375 118.700 -0.245 0.000 5.240 31 N HA -0.177 4.562 4.740 -0.002 0.000 0.362 31 N C -1.167 174.159 175.510 -0.308 0.000 1.162 31 N CA 1.106 53.894 53.050 -0.436 0.000 2.721 31 N CB -1.511 36.440 38.487 -0.894 0.000 0.515 31 N HN 0.506 nan 8.380 nan 0.000 0.779 32 D N -0.042 120.219 120.400 -0.230 0.000 2.358 32 D HA 0.225 4.864 4.640 -0.002 0.000 0.224 32 D C 0.058 176.150 176.300 -0.347 0.000 1.123 32 D CA 0.103 54.036 54.000 -0.112 0.000 0.833 32 D CB -0.333 40.545 40.800 0.129 0.000 0.946 32 D HN 0.504 nan 8.370 nan 0.000 0.505 33 I N 2.149 122.339 120.570 -0.632 0.000 2.396 33 I HA 0.133 4.302 4.170 -0.002 0.000 0.289 33 I C -2.090 173.716 176.117 -0.519 0.000 1.056 33 I CA -1.797 58.911 61.300 -0.988 0.000 1.365 33 I CB 0.684 38.145 38.000 -0.897 0.000 1.407 33 I HN -0.377 nan 8.210 nan 0.000 0.509 34 P HA 0.072 nan 4.420 nan 0.000 0.269 34 P C -2.011 175.195 177.300 -0.157 0.000 1.215 34 P CA -1.012 62.007 63.100 -0.135 0.000 0.780 34 P CB 0.094 31.837 31.700 0.071 0.000 0.898 35 P HA -0.235 nan 4.420 nan 0.000 0.216 35 P C 1.334 178.553 177.300 -0.135 0.000 1.154 35 P CA 1.605 64.631 63.100 -0.123 0.000 0.865 35 P CB -0.296 31.347 31.700 -0.095 0.000 0.789 36 E N -1.158 118.912 120.200 -0.215 0.000 2.409 36 E HA -0.185 4.163 4.350 -0.002 0.000 0.198 36 E C 0.801 177.218 176.600 -0.305 0.000 1.024 36 E CA 1.316 57.545 56.400 -0.286 0.000 0.861 36 E CB -0.857 28.613 29.700 -0.384 0.000 0.788 36 E HN 0.361 nan 8.360 nan 0.000 0.521 37 Y N 0.566 120.868 120.300 0.004 0.000 2.444 37 Y HA 0.342 4.891 4.550 -0.002 0.000 0.249 37 Y C 2.232 178.109 175.900 -0.037 0.000 1.134 37 Y CA -0.475 57.625 58.100 0.000 0.000 1.261 37 Y CB 0.229 38.687 38.460 -0.004 0.000 1.143 37 Y HN -0.086 nan 8.280 nan 0.000 0.523 38 R N 0.319 120.832 120.500 0.021 0.000 2.081 38 R HA -0.136 4.203 4.340 -0.002 0.000 0.235 38 R C 2.442 178.772 176.300 0.050 0.000 1.131 38 R CA 1.282 57.370 56.100 -0.019 0.000 0.960 38 R CB -0.438 29.814 30.300 -0.079 0.000 0.856 38 R HN 0.312 nan 8.270 nan 0.000 0.436 39 A N 1.337 124.205 122.820 0.079 0.000 1.883 39 A HA -0.180 4.139 4.320 -0.002 0.000 0.217 39 A C 2.388 180.074 177.584 0.171 0.000 1.186 39 A CA 1.863 53.966 52.037 0.110 0.000 0.624 39 A CB -0.763 18.303 19.000 0.111 0.000 0.822 39 A HN 0.417 nan 8.150 nan 0.000 0.444 40 A N -0.663 122.305 122.820 0.247 0.000 1.877 40 A HA -0.016 4.303 4.320 -0.002 0.000 0.216 40 A C 2.256 179.986 177.584 0.243 0.000 1.186 40 A CA 1.897 54.123 52.037 0.314 0.000 0.620 40 A CB -0.984 18.205 19.000 0.314 0.000 0.822 40 A HN 0.421 nan 8.150 nan 0.000 0.443 41 V N -0.134 119.898 119.914 0.196 0.000 2.295 41 V HA -0.239 3.880 4.120 -0.002 0.000 0.246 41 V C 3.073 179.249 176.094 0.136 0.000 1.049 41 V CA 1.923 64.331 62.300 0.181 0.000 1.024 41 V CB -1.327 30.604 31.823 0.179 0.000 0.648 41 V HN 0.620 nan 8.190 nan 0.000 0.447 42 A N -0.197 122.686 122.820 0.105 0.000 1.908 42 A HA -0.266 4.053 4.320 -0.002 0.000 0.218 42 A C 2.395 180.042 177.584 0.105 0.000 1.181 42 A CA 2.670 54.758 52.037 0.085 0.000 0.627 42 A CB -1.064 17.972 19.000 0.060 0.000 0.818 42 A HN 0.514 nan 8.150 nan 0.000 0.445 43 T N -0.109 114.519 114.554 0.124 0.000 2.708 43 T HA -0.159 4.190 4.350 -0.002 0.000 0.266 43 T C 2.113 176.894 174.700 0.134 0.000 1.037 43 T CA 1.579 63.752 62.100 0.122 0.000 1.146 43 T CB -0.249 68.700 68.868 0.135 0.000 0.865 43 T HN 0.473 nan 8.240 nan 0.000 0.435 44 Q N 0.527 120.421 119.800 0.155 0.000 2.050 44 Q HA 0.032 4.371 4.340 -0.002 0.000 0.202 44 Q C 2.474 178.627 176.000 0.255 0.000 0.980 44 Q CA 1.180 57.109 55.803 0.209 0.000 0.840 44 Q CB -0.615 28.233 28.738 0.185 0.000 0.898 44 Q HN 0.548 nan 8.270 nan 0.000 0.424 45 I N 0.978 121.640 120.570 0.152 0.000 2.179 45 I HA -0.246 3.923 4.170 -0.002 0.000 0.242 45 I C 2.553 178.776 176.117 0.178 0.000 1.088 45 I CA 1.126 62.506 61.300 0.134 0.000 1.357 45 I CB -0.335 37.713 38.000 0.080 0.000 1.051 45 I HN 0.225 nan 8.210 nan 0.000 0.409 46 E N 1.446 121.731 120.200 0.141 0.000 2.097 46 E HA -0.230 4.119 4.350 -0.002 0.000 0.196 46 E C 1.995 178.674 176.600 0.132 0.000 1.000 46 E CA 1.754 58.224 56.400 0.117 0.000 0.804 46 E CB -0.079 29.674 29.700 0.087 0.000 0.740 46 E HN 0.530 nan 8.360 nan 0.000 0.454 47 L N -2.466 118.852 121.223 0.158 0.000 2.607 47 L HA 0.197 4.536 4.340 -0.002 0.000 0.228 47 L C 2.068 179.020 176.870 0.137 0.000 1.123 47 L CA 0.275 55.183 54.840 0.114 0.000 0.890 47 L CB -0.844 41.256 42.059 0.068 0.000 1.103 47 L HN 0.069 nan 8.230 nan 0.000 0.468 48 W N 2.073 123.391 121.300 0.031 0.000 2.358 48 W HA -0.093 4.567 4.660 -0.001 0.000 0.303 48 W C -0.636 175.904 176.519 0.035 0.000 1.208 48 W CA 1.820 59.189 57.345 0.040 0.000 1.274 48 W CB -0.873 28.617 29.460 0.049 0.000 1.138 48 W HN 0.272 nan 8.180 nan 0.000 0.515 49 P HA -0.164 nan 4.420 nan 0.000 0.215 49 P C 1.491 178.785 177.300 -0.010 0.000 1.153 49 P CA 2.157 65.306 63.100 0.081 0.000 0.853 49 P CB -0.297 31.455 31.700 0.086 0.000 0.788 50 R N -1.181 119.305 120.500 -0.024 0.000 2.115 50 R HA -0.042 4.297 4.340 -0.002 0.000 0.226 50 R C 2.198 178.420 176.300 -0.131 0.000 1.100 50 R CA 0.728 56.791 56.100 -0.062 0.000 0.980 50 R CB -1.125 29.150 30.300 -0.041 0.000 0.875 50 R HN 0.175 nan 8.270 nan 0.000 0.445 51 L N 1.242 122.339 121.223 -0.211 0.000 2.046 51 L HA -0.158 4.180 4.340 -0.002 0.000 0.208 51 L C 2.416 179.102 176.870 -0.306 0.000 1.077 51 L CA 1.729 56.366 54.840 -0.339 0.000 0.747 51 L CB -0.356 41.327 42.059 -0.627 0.000 0.896 51 L HN -0.029 nan 8.230 nan 0.000 0.432 52 R N -0.586 119.748 120.500 -0.276 0.000 2.096 52 R HA -0.221 4.118 4.340 -0.002 0.000 0.235 52 R C 2.179 178.427 176.300 -0.087 0.000 1.127 52 R CA 1.729 57.740 56.100 -0.147 0.000 0.968 52 R CB -0.349 29.925 30.300 -0.044 0.000 0.861 52 R HN 0.564 nan 8.270 nan 0.000 0.440 53 N N 0.327 118.976 118.700 -0.085 0.000 2.270 53 N HA -0.159 4.580 4.740 -0.002 0.000 0.181 53 N C 1.570 177.022 175.510 -0.096 0.000 1.016 53 N CA 1.334 54.342 53.050 -0.070 0.000 0.870 53 N CB 0.132 38.583 38.487 -0.059 0.000 0.979 53 N HN 0.170 nan 8.380 nan 0.000 0.431 54 K N -0.665 119.659 120.400 -0.128 0.000 2.141 54 K HA 0.193 4.512 4.320 -0.002 0.000 0.202 54 K C -0.202 176.302 176.600 -0.160 0.000 1.045 54 K CA 0.593 56.791 56.287 -0.150 0.000 0.971 54 K CB 0.277 32.676 32.500 -0.169 0.000 0.795 54 K HN 0.113 nan 8.250 nan 0.000 0.459 55 L N 2.451 123.559 121.223 -0.191 0.000 2.495 55 L HA 0.310 4.649 4.340 -0.002 0.000 0.248 55 L C -2.089 174.739 176.870 -0.070 0.000 1.229 55 L CA -1.526 53.195 54.840 -0.200 0.000 0.942 55 L CB 1.674 43.457 42.059 -0.459 0.000 1.242 55 L HN 0.057 nan 8.230 nan 0.000 0.484 56 P HA -0.165 nan 4.420 nan 0.000 0.218 56 P C 1.132 178.487 177.300 0.091 0.000 1.149 56 P CA 1.138 64.252 63.100 0.023 0.000 0.817 56 P CB 0.436 32.152 31.700 0.027 0.000 0.785 57 Q N -1.590 118.294 119.800 0.139 0.000 2.167 57 Q HA -0.152 4.186 4.340 -0.002 0.000 0.202 57 Q C 2.083 178.246 176.000 0.271 0.000 0.970 57 Q CA 1.318 57.238 55.803 0.194 0.000 0.855 57 Q CB -0.387 28.474 28.738 0.205 0.000 0.911 57 Q HN 0.332 nan 8.270 nan 0.000 0.438 58 W N 0.515 121.798 121.300 -0.027 0.000 2.381 58 W HA -0.008 4.651 4.660 -0.001 0.000 0.301 58 W C 2.405 178.903 176.519 -0.035 0.000 1.205 58 W CA 0.903 58.227 57.345 -0.036 0.000 1.285 58 W CB -0.824 28.583 29.460 -0.089 0.000 1.133 58 W HN 0.094 nan 8.180 nan 0.000 0.521 59 A N 0.073 122.947 122.820 0.091 0.000 2.125 59 A HA 0.003 4.322 4.320 -0.002 0.000 0.219 59 A C 2.193 180.014 177.584 0.395 0.000 1.156 59 A CA 1.741 53.773 52.037 -0.008 0.000 0.671 59 A CB -1.149 17.731 19.000 -0.200 0.000 0.794 59 A HN 0.274 nan 8.150 nan 0.000 0.459 60 G N -1.154 107.800 108.800 0.256 0.000 3.042 60 G HA2 0.369 4.327 3.960 -0.002 0.000 0.212 60 G HA3 0.369 4.327 3.960 -0.002 0.000 0.212 60 G C 0.368 175.377 174.900 0.181 0.000 1.166 60 G CA -0.161 45.069 45.100 0.217 0.000 0.767 60 G HN 0.409 nan 8.290 nan 0.000 0.546 61 I N 1.850 122.542 120.570 0.202 0.000 2.336 61 I HA 0.112 4.281 4.170 -0.002 0.000 0.292 61 I C 1.683 177.896 176.117 0.159 0.000 0.991 61 I CA -0.589 60.779 61.300 0.114 0.000 1.227 61 I CB 1.882 39.881 38.000 -0.001 0.000 1.366 61 I HN 0.158 nan 8.210 nan 0.000 0.466 62 S N 4.118 119.866 115.700 0.080 0.000 2.521 62 S HA -0.229 4.240 4.470 -0.002 0.000 0.246 62 S C 1.243 175.893 174.600 0.083 0.000 1.059 62 S CA 1.480 59.711 58.200 0.051 0.000 1.302 62 S CB -0.580 62.623 63.200 0.004 0.000 1.216 62 S HN 0.676 nan 8.310 nan 0.000 0.421 63 S N 2.086 117.834 115.700 0.081 0.000 2.768 63 S HA 0.393 4.862 4.470 -0.002 0.000 0.246 63 S C 0.188 174.988 174.600 0.333 0.000 1.006 63 S CA -0.254 58.042 58.200 0.160 0.000 1.075 63 S CB -0.791 62.495 63.200 0.142 0.000 0.786 63 S HN 0.299 nan 8.310 nan 0.000 0.468 64 L N 2.140 123.541 121.223 0.297 0.000 2.416 64 L HA 0.286 4.625 4.340 -0.002 0.000 0.272 64 L C -0.327 176.832 176.870 0.481 0.000 1.161 64 L CA -0.188 54.863 54.840 0.352 0.000 0.845 64 L CB 0.287 42.506 42.059 0.267 0.000 1.119 64 L HN 0.327 nan 8.230 nan 0.000 0.464 65 Y N 4.476 124.954 120.300 0.297 0.000 2.331 65 Y HA 0.418 4.967 4.550 -0.002 0.000 0.334 65 Y C -0.306 175.747 175.900 0.255 0.000 0.960 65 Y CA -1.009 57.226 58.100 0.224 0.000 1.130 65 Y CB 1.049 39.521 38.460 0.020 0.000 1.164 65 Y HN 0.261 nan 8.280 nan 0.000 0.458 66 I N 9.515 129.927 120.570 -0.263 0.000 2.312 66 I HA 0.203 4.372 4.170 -0.002 0.000 0.291 66 I C -1.590 174.325 176.117 -0.337 0.000 1.031 66 I CA -2.651 58.552 61.300 -0.161 0.000 1.293 66 I CB 1.172 39.136 38.000 -0.061 0.000 1.403 66 I HN 0.564 nan 8.210 nan 0.000 0.484 67 P HA -0.068 nan 4.420 nan 0.000 0.217 67 P C 0.128 177.447 177.300 0.032 0.000 1.151 67 P CA 1.012 64.143 63.100 0.052 0.000 0.828 67 P CB 0.449 32.246 31.700 0.161 0.000 0.788 68 S N -2.958 112.750 115.700 0.013 0.000 2.567 68 S HA 0.415 4.884 4.470 -0.002 0.000 0.270 68 S C 0.657 175.263 174.600 0.009 0.000 1.152 68 S CA -0.973 57.241 58.200 0.024 0.000 0.835 68 S CB 1.568 64.795 63.200 0.046 0.000 1.115 68 S HN -0.177 nan 8.310 nan 0.000 0.459 69 R N -0.168 120.340 120.500 0.014 0.000 2.091 69 R HA -0.058 4.281 4.340 -0.002 0.000 0.238 69 R C 2.007 178.309 176.300 0.003 0.000 1.136 69 R CA 1.517 57.621 56.100 0.006 0.000 0.959 69 R CB -0.714 29.595 30.300 0.015 0.000 0.856 69 R HN 0.542 nan 8.270 nan 0.000 0.437 70 L N 1.195 122.426 121.223 0.013 0.000 1.990 70 L HA -0.253 4.086 4.340 -0.002 0.000 0.213 70 L C 2.393 179.270 176.870 0.011 0.000 1.072 70 L CA 2.419 57.267 54.840 0.014 0.000 0.755 70 L CB -0.941 41.131 42.059 0.021 0.000 0.889 70 L HN 0.290 nan 8.230 nan 0.000 0.432 71 S N -1.064 114.648 115.700 0.020 0.000 2.383 71 S HA -0.233 4.236 4.470 -0.002 0.000 0.229 71 S C 2.058 176.654 174.600 -0.005 0.000 1.030 71 S CA 1.474 59.689 58.200 0.025 0.000 1.002 71 S CB -1.104 62.127 63.200 0.052 0.000 0.829 71 S HN 0.385 nan 8.310 nan 0.000 0.467 72 L N 1.930 123.138 121.223 -0.025 0.000 2.027 72 L HA 0.066 4.405 4.340 -0.002 0.000 0.206 72 L C 2.414 179.242 176.870 -0.071 0.000 1.074 72 L CA 1.939 56.738 54.840 -0.069 0.000 0.745 72 L CB -0.931 41.081 42.059 -0.077 0.000 0.898 72 L HN 0.198 nan 8.230 nan 0.000 0.433 73 E N -0.480 119.694 120.200 -0.043 0.000 2.347 73 E HA -0.163 4.186 4.350 -0.002 0.000 0.196 73 E C 2.033 178.617 176.600 -0.027 0.000 1.008 73 E CA 0.679 57.056 56.400 -0.038 0.000 0.852 73 E CB -0.034 29.652 29.700 -0.024 0.000 0.783 73 E HN 0.703 nan 8.360 nan 0.000 0.505 74 Q N 0.571 120.361 119.800 -0.017 0.000 2.398 74 Q HA 0.019 4.358 4.340 -0.002 0.000 0.204 74 Q C 0.964 176.961 176.000 -0.005 0.000 0.932 74 Q CA 0.067 55.869 55.803 -0.002 0.000 0.916 74 Q CB 0.341 29.087 28.738 0.013 0.000 1.024 74 Q HN 0.061 nan 8.270 nan 0.000 0.504 75 S N -0.190 115.490 115.700 -0.033 0.000 2.593 75 S HA 0.211 4.680 4.470 -0.002 0.000 0.269 75 S C 0.347 174.921 174.600 -0.043 0.000 1.334 75 S CA -0.819 57.354 58.200 -0.044 0.000 1.015 75 S CB 1.392 64.522 63.200 -0.117 0.000 0.912 75 S HN 0.012 nan 8.310 nan 0.000 0.541 76 S N 1.212 116.899 115.700 -0.021 0.000 2.559 76 S HA 0.393 4.862 4.470 -0.002 0.000 0.282 76 S C 1.002 175.564 174.600 -0.062 0.000 1.336 76 S CA 0.030 58.222 58.200 -0.013 0.000 1.037 76 S CB -0.156 63.055 63.200 0.018 0.000 0.853 76 S HN 1.022 nan 8.310 nan 0.000 0.523 77 G N 0.225 109.009 108.800 -0.027 0.000 2.621 77 G HA2 0.465 4.423 3.960 -0.002 0.000 0.271 77 G HA3 0.465 4.423 3.960 -0.002 0.000 0.271 77 G C 1.020 175.903 174.900 -0.029 0.000 1.236 77 G CA -0.158 44.923 45.100 -0.032 0.000 0.958 77 G HN 0.801 nan 8.290 nan 0.000 0.512 78 A N -0.901 121.908 122.820 -0.020 0.000 1.898 78 A HA 0.028 4.347 4.320 -0.002 0.000 0.216 78 A C 2.506 180.115 177.584 0.041 0.000 1.181 78 A CA 1.900 53.938 52.037 0.001 0.000 0.620 78 A CB -0.583 18.424 19.000 0.012 0.000 0.819 78 A HN 0.499 nan 8.150 nan 0.000 0.442 79 V N 0.550 120.503 119.914 0.065 0.000 2.270 79 V HA -0.226 3.893 4.120 -0.002 0.000 0.245 79 V C 3.001 179.126 176.094 0.053 0.000 1.043 79 V CA 2.476 64.800 62.300 0.039 0.000 1.014 79 V CB -1.482 30.325 31.823 -0.026 0.000 0.645 79 V HN 0.816 nan 8.190 nan 0.000 0.447 80 T N -0.976 113.611 114.554 0.056 0.000 2.857 80 T HA -0.160 4.189 4.350 -0.002 0.000 0.266 80 T C 2.078 176.846 174.700 0.112 0.000 1.048 80 T CA 1.514 63.663 62.100 0.081 0.000 1.139 80 T CB -0.593 68.311 68.868 0.059 0.000 0.874 80 T HN 0.598 nan 8.240 nan 0.000 0.455 81 S N 3.022 118.761 115.700 0.065 0.000 2.365 81 S HA -0.211 4.258 4.470 -0.002 0.000 0.225 81 S C 2.367 176.992 174.600 0.042 0.000 1.039 81 S CA 1.792 60.015 58.200 0.038 0.000 1.033 81 S CB -1.311 61.900 63.200 0.018 0.000 0.887 81 S HN 0.780 nan 8.310 nan 0.000 0.447 82 S N 0.425 116.160 115.700 0.060 0.000 2.423 82 S HA -0.101 4.368 4.470 -0.002 0.000 0.231 82 S C 1.690 176.333 174.600 0.073 0.000 1.014 82 S CA 0.842 59.072 58.200 0.049 0.000 0.965 82 S CB -1.095 62.132 63.200 0.046 0.000 0.785 82 S HN 0.639 nan 8.310 nan 0.000 0.495 83 Y N 2.884 123.187 120.300 0.005 0.000 2.207 83 Y HA -0.088 4.461 4.550 -0.002 0.000 0.287 83 Y C 2.061 177.999 175.900 0.062 0.000 1.156 83 Y CA 1.581 59.696 58.100 0.025 0.000 1.182 83 Y CB -0.422 38.069 38.460 0.052 0.000 0.979 83 Y HN 0.153 nan 8.280 nan 0.000 0.521 84 K N -0.109 120.353 120.400 0.103 0.000 2.211 84 K HA -0.191 4.128 4.320 -0.002 0.000 0.204 84 K C 2.297 178.876 176.600 -0.035 0.000 1.047 84 K CA 1.510 57.833 56.287 0.059 0.000 0.935 84 K CB -0.358 32.101 32.500 -0.069 0.000 0.728 84 K HN 0.485 nan 8.250 nan 0.000 0.452 85 S N 1.026 116.663 115.700 -0.106 0.000 2.442 85 S HA -0.147 4.322 4.470 -0.002 0.000 0.236 85 S C 1.789 176.275 174.600 -0.190 0.000 1.007 85 S CA 0.741 58.855 58.200 -0.143 0.000 0.965 85 S CB -0.222 62.910 63.200 -0.112 0.000 0.773 85 S HN 0.266 nan 8.310 nan 0.000 0.504 86 R N -0.070 120.260 120.500 -0.283 0.000 2.159 86 R HA 0.014 4.353 4.340 -0.002 0.000 0.237 86 R C 1.492 177.526 176.300 -0.444 0.000 1.131 86 R CA 1.665 57.521 56.100 -0.407 0.000 0.982 86 R CB -0.563 29.348 30.300 -0.648 0.000 0.868 86 R HN 0.519 nan 8.270 nan 0.000 0.453 87 F N 0.432 120.158 119.950 -0.373 0.000 2.661 87 F HA 0.039 4.565 4.527 -0.002 0.000 0.298 87 F C 0.675 176.187 175.800 -0.481 0.000 1.137 87 F CA 0.298 58.080 58.000 -0.363 0.000 1.454 87 F CB 0.322 39.098 39.000 -0.374 0.000 1.103 87 F HN -0.132 nan 8.300 nan 0.000 0.577 88 I N 1.127 121.500 120.570 -0.330 0.000 2.354 88 I HA 0.215 4.384 4.170 -0.002 0.000 0.286 88 I C 0.293 176.319 176.117 -0.152 0.000 1.007 88 I CA -0.835 60.165 61.300 -0.500 0.000 1.167 88 I CB 0.770 38.507 38.000 -0.438 0.000 1.320 88 I HN -0.070 nan 8.210 nan 0.000 0.458 89 R N 2.825 123.360 120.500 0.059 0.000 2.623 89 R HA 0.006 4.345 4.340 -0.002 0.000 0.271 89 R C 0.254 176.587 176.300 0.055 0.000 1.043 89 R CA -0.245 55.906 56.100 0.085 0.000 1.083 89 R CB 0.610 30.999 30.300 0.148 0.000 0.974 89 R HN 0.480 nan 8.270 nan 0.000 0.436 90 E N 0.921 121.129 120.200 0.013 0.000 2.415 90 E HA 0.023 4.372 4.350 -0.002 0.000 0.263 90 E C 0.714 177.325 176.600 0.018 0.000 0.995 90 E CA 1.375 57.776 56.400 0.002 0.000 0.915 90 E CB 0.359 30.053 29.700 -0.011 0.000 0.951 90 E HN 0.708 nan 8.360 nan 0.000 0.449 91 G N 3.077 111.886 108.800 0.017 0.000 2.136 91 G HA2 -0.278 3.681 3.960 -0.002 0.000 0.242 91 G HA3 -0.278 3.681 3.960 -0.002 0.000 0.242 91 G C 0.436 175.357 174.900 0.034 0.000 0.989 91 G CA 0.556 45.668 45.100 0.020 0.000 0.682 91 G HN 0.885 nan 8.290 nan 0.000 0.522 92 T N -2.198 112.396 114.554 0.066 0.000 2.867 92 T HA 0.706 5.055 4.350 -0.002 0.000 0.286 92 T C 0.164 174.916 174.700 0.086 0.000 1.022 92 T CA -0.364 61.785 62.100 0.082 0.000 0.933 92 T CB 1.725 70.717 68.868 0.205 0.000 1.280 92 T HN 0.321 nan 8.240 nan 0.000 0.566 93 K N 0.478 120.911 120.400 0.055 0.000 2.221 93 K HA 0.661 4.980 4.320 -0.002 0.000 0.258 93 K C -0.862 175.863 176.600 0.208 0.000 0.944 93 K CA -0.943 55.386 56.287 0.070 0.000 0.823 93 K CB 1.989 34.281 32.500 -0.347 0.000 1.113 93 K HN 0.623 nan 8.250 nan 0.000 0.431 94 V N -0.942 119.189 119.914 0.361 0.000 2.876 94 V HA 0.669 4.788 4.120 -0.002 0.000 0.312 94 V C -0.782 175.597 176.094 0.474 0.000 1.085 94 V CA -0.912 61.614 62.300 0.377 0.000 0.945 94 V CB 1.925 33.898 31.823 0.251 0.000 1.017 94 V HN 0.403 nan 8.190 nan 0.000 0.428 95 V N 2.533 122.679 119.914 0.387 0.000 2.487 95 V HA 0.530 4.649 4.120 -0.002 0.000 0.298 95 V C -0.951 175.307 176.094 0.272 0.000 1.028 95 V CA -0.133 62.353 62.300 0.311 0.000 0.860 95 V CB 1.644 33.607 31.823 0.234 0.000 0.991 95 V HN 1.074 nan 8.190 nan 0.000 0.427 96 D N 3.999 124.556 120.400 0.262 0.000 2.392 96 D HA 0.358 4.996 4.640 -0.002 0.000 0.228 96 D C 0.703 176.982 176.300 -0.034 0.000 1.074 96 D CA -0.270 53.861 54.000 0.219 0.000 0.838 96 D CB 1.671 42.691 40.800 0.367 0.000 1.067 96 D HN 0.422 nan 8.370 nan 0.000 0.511 97 L N 2.458 123.615 121.223 -0.111 0.000 2.478 97 L HA 0.034 4.373 4.340 -0.002 0.000 0.223 97 L C 0.995 177.757 176.870 -0.180 0.000 1.140 97 L CA 0.714 55.415 54.840 -0.232 0.000 0.842 97 L CB -0.107 41.613 42.059 -0.566 0.000 0.953 97 L HN 0.474 nan 8.230 nan 0.000 0.452 98 T N -4.412 110.037 114.554 -0.175 0.000 3.418 98 T HA 0.318 4.667 4.350 -0.002 0.000 0.315 98 T C 1.037 175.641 174.700 -0.160 0.000 1.447 98 T CA -0.107 61.908 62.100 -0.142 0.000 1.641 98 T CB 0.878 69.686 68.868 -0.101 0.000 0.904 98 T HN 0.133 nan 8.240 nan 0.000 0.640 99 G N 1.529 110.071 108.800 -0.429 0.000 2.418 99 G HA2 0.319 4.278 3.960 -0.002 0.000 0.217 99 G HA3 0.319 4.278 3.960 -0.002 0.000 0.217 99 G C 1.232 176.150 174.900 0.031 0.000 1.158 99 G CA 0.486 45.248 45.100 -0.564 0.000 0.771 99 G HN 1.449 nan 8.290 nan 0.000 0.545 100 G N -0.131 108.705 108.800 0.059 0.000 2.566 100 G HA2 -0.250 3.709 3.960 -0.002 0.000 0.280 100 G HA3 -0.250 3.709 3.960 -0.002 0.000 0.280 100 G C 0.919 175.986 174.900 0.279 0.000 1.225 100 G CA 0.355 45.552 45.100 0.161 0.000 0.966 100 G HN 0.914 nan 8.290 nan 0.000 0.560 101 L N 1.898 123.244 121.223 0.205 0.000 2.275 101 L HA 0.346 4.684 4.340 -0.002 0.000 0.215 101 L C 2.562 179.650 176.870 0.364 0.000 1.119 101 L CA 2.918 57.894 54.840 0.226 0.000 0.790 101 L CB -0.681 41.411 42.059 0.055 0.000 0.919 101 L HN 2.512 nan 8.230 nan 0.000 0.443 102 G N -1.948 107.077 108.800 0.375 0.000 2.159 102 G HA2 -0.300 3.659 3.960 -0.002 0.000 0.227 102 G HA3 -0.300 3.659 3.960 -0.002 0.000 0.227 102 G C 1.032 176.206 174.900 0.456 0.000 0.986 102 G CA 0.396 45.785 45.100 0.482 0.000 0.651 102 G HN 0.381 nan 8.290 nan 0.000 0.523 103 I N 0.890 121.635 120.570 0.292 0.000 2.163 103 I HA -0.122 4.046 4.170 -0.002 0.000 0.243 103 I C 2.502 178.719 176.117 0.167 0.000 1.085 103 I CA 1.965 63.382 61.300 0.195 0.000 1.347 103 I CB -0.212 37.744 38.000 -0.073 0.000 1.044 103 I HN 0.096 nan 8.210 nan 0.000 0.408 104 D N 0.269 120.747 120.400 0.130 0.000 2.117 104 D HA -0.211 4.428 4.640 -0.002 0.000 0.197 104 D C 1.974 178.279 176.300 0.009 0.000 0.987 104 D CA 1.278 55.279 54.000 0.002 0.000 0.829 104 D CB -0.403 40.383 40.800 -0.023 0.000 0.961 104 D HN 0.258 nan 8.370 nan 0.000 0.460 105 F N 1.623 121.598 119.950 0.043 0.000 2.134 105 F HA -0.185 4.341 4.527 -0.002 0.000 0.299 105 F C 2.097 177.932 175.800 0.058 0.000 1.097 105 F CA 0.997 59.044 58.000 0.079 0.000 1.264 105 F CB -0.122 39.029 39.000 0.251 0.000 1.001 105 F HN -0.148 nan 8.300 nan 0.000 0.479 106 I N 0.709 121.369 120.570 0.150 0.000 2.208 106 I HA -0.283 3.886 4.170 -0.002 0.000 0.245 106 I C 2.719 178.798 176.117 -0.063 0.000 1.097 106 I CA 1.484 62.801 61.300 0.029 0.000 1.363 106 I CB -2.130 35.994 38.000 0.206 0.000 1.051 106 I HN 0.257 nan 8.210 nan 0.000 0.413 107 A N 1.084 123.882 122.820 -0.036 0.000 1.933 107 A HA -0.074 4.245 4.320 -0.002 0.000 0.218 107 A C 1.672 179.165 177.584 -0.152 0.000 1.175 107 A CA 0.620 52.613 52.037 -0.072 0.000 0.628 107 A CB -0.706 18.260 19.000 -0.058 0.000 0.814 107 A HN 0.300 nan 8.150 nan 0.000 0.444 111 K N 1.692 122.036 120.400 -0.094 0.000 2.362 111 K HA 0.578 4.897 4.320 -0.002 0.000 0.203 111 K C 1.019 177.591 176.600 -0.047 0.000 1.198 111 K CA 0.828 57.072 56.287 -0.071 0.000 0.908 111 K CB -0.060 32.385 32.500 -0.090 0.000 1.236 111 K HN 0.476 nan 8.250 nan 0.000 0.487 112 A N 1.755 124.541 122.820 -0.057 0.000 2.425 112 A HA 0.174 4.493 4.320 -0.002 0.000 0.242 112 A C 1.210 178.789 177.584 -0.009 0.000 1.077 112 A CA 0.407 52.439 52.037 -0.007 0.000 0.781 112 A CB 0.322 19.323 19.000 0.001 0.000 1.020 112 A HN 0.328 nan 8.150 nan 0.000 0.494 113 S N 0.463 116.181 115.700 0.029 0.000 2.483 113 S HA 0.147 4.616 4.470 -0.002 0.000 0.221 113 S C 0.483 175.124 174.600 0.070 0.000 1.030 113 S CA 0.224 58.444 58.200 0.033 0.000 0.925 113 S CB -0.026 63.195 63.200 0.035 0.000 0.795 113 S HN 0.745 nan 8.310 nan 0.000 0.511 114 Q N -0.038 119.840 119.800 0.129 0.000 2.347 114 Q HA 0.716 5.055 4.340 -0.002 0.000 0.271 114 Q C -0.889 175.301 176.000 0.315 0.000 1.064 114 Q CA -0.712 55.229 55.803 0.231 0.000 0.800 114 Q CB 2.369 31.315 28.738 0.347 0.000 1.304 114 Q HN 0.405 nan 8.270 nan 0.000 0.438 115 G N 1.453 110.432 108.800 0.298 0.000 2.696 115 G HA2 0.700 4.659 3.960 -0.002 0.000 0.295 115 G HA3 0.700 4.659 3.960 -0.002 0.000 0.295 115 G C -1.308 173.783 174.900 0.317 0.000 1.398 115 G CA -0.533 44.810 45.100 0.404 0.000 0.920 115 G HN 0.488 nan 8.290 nan 0.000 0.492 116 I N 1.236 121.950 120.570 0.240 0.000 2.406 116 I HA 0.335 4.504 4.170 -0.002 0.000 0.290 116 I C -1.075 175.052 176.117 0.017 0.000 0.999 116 I CA -0.930 60.368 61.300 -0.002 0.000 1.124 116 I CB 2.045 39.910 38.000 -0.224 0.000 1.289 116 I HN 0.616 nan 8.210 nan 0.000 0.441 117 Y N 7.646 127.695 120.300 -0.418 0.000 2.341 117 Y HA 0.742 5.291 4.550 -0.001 0.000 0.337 117 Y C -1.088 174.619 175.900 -0.321 0.000 1.014 117 Y CA -0.665 57.067 58.100 -0.614 0.000 1.111 117 Y CB 1.205 38.977 38.460 -1.148 0.000 1.194 117 Y HN 0.379 nan 8.280 nan 0.000 0.462 118 I N 5.633 125.867 120.570 -0.561 0.000 2.499 118 I HA 0.334 4.503 4.170 -0.002 0.000 0.288 118 I C -1.390 174.444 176.117 -0.472 0.000 1.048 118 I CA -0.779 60.311 61.300 -0.350 0.000 1.062 118 I CB 2.128 40.059 38.000 -0.116 0.000 1.238 118 I HN 0.614 nan 8.210 nan 0.000 0.426 119 E N 5.530 125.577 120.200 -0.254 0.000 2.260 119 E HA 0.412 4.761 4.350 -0.002 0.000 0.266 119 E C 0.073 176.686 176.600 0.022 0.000 0.887 119 E CA -0.581 55.728 56.400 -0.152 0.000 0.777 119 E CB 1.499 31.142 29.700 -0.096 0.000 1.205 119 E HN 0.450 nan 8.360 nan 0.000 0.414 120 R N 2.590 123.111 120.500 0.035 0.000 2.105 120 R HA -0.060 4.279 4.340 -0.002 0.000 0.239 120 R C 0.610 176.944 176.300 0.058 0.000 1.135 120 R CA 1.048 57.182 56.100 0.057 0.000 0.967 120 R CB -0.144 30.184 30.300 0.047 0.000 0.861 120 R HN 0.464 nan 8.270 nan 0.000 0.442 121 N N 1.438 120.175 118.700 0.060 0.000 2.406 121 N HA -0.075 4.664 4.740 -0.002 0.000 0.251 121 N C 0.027 175.586 175.510 0.082 0.000 1.069 121 N CA 0.010 53.098 53.050 0.063 0.000 0.947 121 N CB 1.298 39.823 38.487 0.063 0.000 1.111 121 N HN 0.023 nan 8.380 nan 0.000 0.497 122 D N 3.463 123.905 120.400 0.070 0.000 2.127 122 D HA -0.279 4.359 4.640 -0.002 0.000 0.190 122 D C 1.356 177.706 176.300 0.084 0.000 1.000 122 D CA 1.766 55.809 54.000 0.072 0.000 0.839 122 D CB 0.066 40.895 40.800 0.048 0.000 0.955 122 D HN 0.776 nan 8.370 nan 0.000 0.446 123 E N -1.150 119.095 120.200 0.075 0.000 2.049 123 E HA -0.207 4.142 4.350 -0.002 0.000 0.198 123 E C 1.931 178.616 176.600 0.141 0.000 1.007 123 E CA 2.032 58.489 56.400 0.095 0.000 0.809 123 E CB -0.162 29.586 29.700 0.079 0.000 0.749 123 E HN 0.329 nan 8.360 nan 0.000 0.450 124 T N 0.537 115.173 114.554 0.138 0.000 2.746 124 T HA -0.143 4.206 4.350 -0.002 0.000 0.267 124 T C 1.867 176.690 174.700 0.204 0.000 1.039 124 T CA 1.364 63.566 62.100 0.169 0.000 1.142 124 T CB -0.351 68.609 68.868 0.153 0.000 0.866 124 T HN 0.361 nan 8.240 nan 0.000 0.444 125 A N 0.995 123.934 122.820 0.198 0.000 1.902 125 A HA -0.044 4.275 4.320 -0.002 0.000 0.217 125 A C 2.595 180.259 177.584 0.133 0.000 1.181 125 A CA 1.281 53.451 52.037 0.221 0.000 0.623 125 A CB -1.046 18.076 19.000 0.202 0.000 0.818 125 A HN 0.351 nan 8.150 nan 0.000 0.443 126 V N -0.149 119.841 119.914 0.127 0.000 2.332 126 V HA -0.284 3.835 4.120 -0.002 0.000 0.248 126 V C 3.045 179.224 176.094 0.143 0.000 1.055 126 V CA 2.048 64.414 62.300 0.111 0.000 1.038 126 V CB -1.187 30.698 31.823 0.102 0.000 0.651 126 V HN 0.627 nan 8.190 nan 0.000 0.450 127 A N -0.214 122.728 122.820 0.204 0.000 1.898 127 A HA -0.057 4.262 4.320 -0.002 0.000 0.216 127 A C 2.409 180.115 177.584 0.203 0.000 1.181 127 A CA 1.922 54.131 52.037 0.285 0.000 0.620 127 A CB -0.723 18.488 19.000 0.352 0.000 0.819 127 A HN 0.566 nan 8.150 nan 0.000 0.442 128 A N -0.432 122.445 122.820 0.095 0.000 1.930 128 A HA -0.141 4.177 4.320 -0.002 0.000 0.217 128 A C 2.219 179.702 177.584 -0.169 0.000 1.175 128 A CA 1.628 53.608 52.037 -0.096 0.000 0.627 128 A CB -0.472 18.300 19.000 -0.380 0.000 0.815 128 A HN 0.526 nan 8.150 nan 0.000 0.443 129 R N -1.522 118.919 120.500 -0.098 0.000 2.120 129 R HA -0.214 4.125 4.340 -0.002 0.000 0.234 129 R C 2.101 178.395 176.300 -0.009 0.000 1.123 129 R CA 1.945 58.001 56.100 -0.074 0.000 0.975 129 R CB -0.351 29.940 30.300 -0.016 0.000 0.866 129 R HN 0.808 nan 8.270 nan 0.000 0.446 130 H N -0.059 118.990 119.070 -0.036 0.000 2.343 130 H HA 0.068 4.623 4.556 -0.002 0.000 0.303 130 H C 1.648 176.952 175.328 -0.040 0.000 1.068 130 H CA 1.833 57.866 56.048 -0.025 0.000 1.359 130 H CB 0.122 29.890 29.762 0.011 0.000 1.402 130 H HN 0.174 nan 8.280 nan 0.000 0.515 131 N N 0.373 119.084 118.700 0.018 0.000 2.171 131 N HA -0.091 4.648 4.740 -0.002 0.000 0.184 131 N C 2.123 177.514 175.510 -0.197 0.000 1.021 131 N CA 1.238 54.233 53.050 -0.092 0.000 0.854 131 N CB -0.163 38.319 38.487 -0.008 0.000 0.994 131 N HN 0.397 nan 8.380 nan 0.000 0.426 132 I N 1.506 121.992 120.570 -0.140 0.000 2.151 132 I HA -0.222 3.947 4.170 -0.002 0.000 0.243 132 I C -0.785 175.270 176.117 -0.103 0.000 1.080 132 I CA 1.416 62.657 61.300 -0.097 0.000 1.339 132 I CB -1.161 36.796 38.000 -0.072 0.000 1.039 132 I HN 0.104 nan 8.210 nan 0.000 0.409 133 P HA -0.115 nan 4.420 nan 0.000 0.222 133 P C 1.613 178.826 177.300 -0.146 0.000 1.147 133 P CA 1.266 64.297 63.100 -0.114 0.000 0.790 133 P CB -0.023 31.605 31.700 -0.120 0.000 0.780 134 L N -2.185 118.916 121.223 -0.204 0.000 2.478 134 L HA 0.007 4.346 4.340 -0.002 0.000 0.223 134 L C 1.849 178.599 176.870 -0.201 0.000 1.140 134 L CA 0.757 55.475 54.840 -0.204 0.000 0.842 134 L CB -0.461 41.451 42.059 -0.245 0.000 0.953 134 L HN -0.018 nan 8.230 nan 0.000 0.452 135 L N -1.028 120.067 121.223 -0.214 0.000 2.638 135 L HA 0.204 4.543 4.340 -0.002 0.000 0.232 135 L C 0.493 177.292 176.870 -0.118 0.000 1.099 135 L CA -0.120 54.588 54.840 -0.219 0.000 0.883 135 L CB 0.403 42.260 42.059 -0.337 0.000 1.136 135 L HN 0.090 nan 8.230 nan 0.000 0.492 136 L N 0.848 122.017 121.223 -0.090 0.000 2.371 136 L HA 0.201 4.540 4.340 -0.002 0.000 0.272 136 L C 0.181 177.017 176.870 -0.056 0.000 1.124 136 L CA -0.590 54.214 54.840 -0.061 0.000 0.816 136 L CB 0.408 42.442 42.059 -0.042 0.000 1.129 136 L HN 0.148 nan 8.230 nan 0.000 0.448 137 N N 1.542 120.213 118.700 -0.048 0.000 2.231 137 N HA -0.022 4.717 4.740 -0.002 0.000 0.223 137 N C -0.062 175.427 175.510 -0.034 0.000 1.329 137 N CA -0.168 52.859 53.050 -0.039 0.000 0.889 137 N CB 0.248 38.715 38.487 -0.034 0.000 1.125 137 N HN 0.550 nan 8.380 nan 0.000 0.447 138 E N -0.641 119.542 120.200 -0.029 0.000 2.383 138 E HA 0.250 4.599 4.350 -0.002 0.000 0.264 138 E C 0.407 176.996 176.600 -0.019 0.000 1.050 138 E CA 0.216 56.601 56.400 -0.024 0.000 0.896 138 E CB 0.177 29.864 29.700 -0.021 0.000 0.982 138 E HN 0.718 nan 8.360 nan 0.000 0.424 139 G N 3.023 111.814 108.800 -0.014 0.000 2.182 139 G HA2 -0.196 3.763 3.960 -0.002 0.000 0.248 139 G HA3 -0.196 3.763 3.960 -0.002 0.000 0.248 139 G C -0.362 174.537 174.900 -0.002 0.000 1.042 139 G CA -0.018 45.078 45.100 -0.007 0.000 0.775 139 G HN 0.310 nan 8.290 nan 0.000 0.501 140 K N 0.362 120.760 120.400 -0.003 0.000 2.207 140 K HA 0.561 4.880 4.320 -0.002 0.000 0.255 140 K C -1.114 175.499 176.600 0.022 0.000 0.941 140 K CA -0.845 55.445 56.287 0.004 0.000 0.825 140 K CB 1.994 34.486 32.500 -0.013 0.000 1.119 140 K HN 0.145 nan 8.250 nan 0.000 0.430 141 D N 2.330 122.757 120.400 0.045 0.000 2.440 141 D HA 0.302 4.941 4.640 -0.002 0.000 0.239 141 D C -0.977 175.377 176.300 0.090 0.000 1.084 141 D CA -0.453 53.582 54.000 0.060 0.000 0.843 141 D CB 1.072 41.917 40.800 0.075 0.000 1.097 141 D HN 0.286 nan 8.370 nan 0.000 0.531 142 V N 1.654 121.618 119.914 0.083 0.000 2.914 142 V HA 0.715 4.834 4.120 -0.002 0.000 0.314 142 V C -0.644 175.471 176.094 0.035 0.000 1.084 142 V CA -0.931 61.447 62.300 0.131 0.000 0.963 142 V CB 2.163 34.138 31.823 0.253 0.000 1.025 142 V HN 0.407 nan 8.190 nan 0.000 0.432 143 N N 2.126 120.825 118.700 -0.003 0.000 2.399 143 N HA 0.579 5.317 4.740 -0.002 0.000 0.284 143 N C -1.382 174.071 175.510 -0.094 0.000 1.025 143 N CA -0.577 52.426 53.050 -0.078 0.000 0.885 143 N CB 1.463 39.861 38.487 -0.149 0.000 1.339 143 N HN 0.850 nan 8.380 nan 0.000 0.487 144 I N 4.225 124.740 120.570 -0.091 0.000 2.359 144 I HA 0.338 4.507 4.170 -0.002 0.000 0.284 144 I C -0.386 175.721 176.117 -0.016 0.000 1.018 144 I CA -0.470 60.785 61.300 -0.074 0.000 1.173 144 I CB 0.915 38.798 38.000 -0.195 0.000 1.326 144 I HN 0.266 nan 8.210 nan 0.000 0.462 145 L N 5.482 126.707 121.223 0.004 0.000 2.334 145 L HA 0.562 4.901 4.340 -0.002 0.000 0.276 145 L C 0.033 176.923 176.870 0.033 0.000 1.014 145 L CA -0.569 54.211 54.840 -0.101 0.000 0.815 145 L CB 2.046 43.813 42.059 -0.488 0.000 1.268 145 L HN 0.433 nan 8.230 nan 0.000 0.428 146 T N 1.546 116.161 114.554 0.102 0.000 2.837 146 T HA 0.732 5.080 4.350 -0.002 0.000 0.285 146 T C 0.245 175.097 174.700 0.253 0.000 0.984 146 T CA -0.009 62.184 62.100 0.154 0.000 1.049 146 T CB 1.578 70.522 68.868 0.126 0.000 0.947 146 T HN 0.971 nan 8.240 nan 0.000 0.472 147 G N 2.274 111.196 108.800 0.203 0.000 2.343 147 G HA2 0.052 4.010 3.960 -0.002 0.000 0.465 147 G HA3 0.052 4.010 3.960 -0.002 0.000 0.465 147 G C -1.614 173.384 174.900 0.162 0.000 1.282 147 G CA -0.978 44.226 45.100 0.172 0.000 0.996 147 G HN 0.701 nan 8.290 nan 0.000 0.521 148 D N 0.080 120.511 120.400 0.052 0.000 2.308 148 D HA 0.375 5.014 4.640 -0.002 0.000 0.251 148 D C 1.885 178.208 176.300 0.040 0.000 1.127 148 D CA -0.037 53.973 54.000 0.017 0.000 0.876 148 D CB 0.780 41.512 40.800 -0.113 0.000 1.176 148 D HN 0.436 nan 8.370 nan 0.000 0.446 149 F N 3.536 123.543 119.950 0.096 0.000 2.287 149 F HA -0.088 4.438 4.527 -0.002 0.000 0.301 149 F C 1.591 177.437 175.800 0.076 0.000 1.069 149 F CA 0.756 58.842 58.000 0.144 0.000 1.372 149 F CB -0.319 38.718 39.000 0.062 0.000 1.056 149 F HN 0.215 nan 8.300 nan 0.000 0.523 150 K N 0.278 120.154 120.400 -0.872 0.000 2.504 150 K HA -0.063 4.256 4.320 -0.002 0.000 0.195 150 K C 1.298 177.699 176.600 -0.332 0.000 1.036 150 K CA 0.711 56.603 56.287 -0.658 0.000 0.984 150 K CB -0.140 31.954 32.500 -0.676 0.000 0.788 150 K HN 0.329 nan 8.250 nan 0.000 0.488 151 E N -0.491 119.512 120.200 -0.328 0.000 2.474 151 E HA -0.013 4.336 4.350 -0.002 0.000 0.194 151 E C 0.157 176.477 176.600 -0.467 0.000 1.041 151 E CA 0.589 56.742 56.400 -0.412 0.000 0.874 151 E CB 0.362 29.747 29.700 -0.526 0.000 0.914 151 E HN 0.346 nan 8.360 nan 0.000 0.498 152 Y N -0.316 119.957 120.300 -0.045 0.000 2.696 152 Y HA 0.246 4.795 4.550 -0.002 0.000 0.260 152 Y C 1.649 177.549 175.900 0.000 0.000 1.165 152 Y CA -0.230 57.864 58.100 -0.010 0.000 1.189 152 Y CB -0.014 38.457 38.460 0.017 0.000 1.180 152 Y HN -0.092 nan 8.280 nan 0.000 0.538 153 L N 0.489 121.760 121.223 0.080 0.000 2.046 153 L HA -0.140 4.199 4.340 -0.002 0.000 0.208 153 L C -0.440 176.411 176.870 -0.032 0.000 1.077 153 L CA 1.330 56.193 54.840 0.037 0.000 0.747 153 L CB -1.464 40.590 42.059 -0.009 0.000 0.896 153 L HN 0.161 nan 8.230 nan 0.000 0.432 154 P HA -0.208 nan 4.420 nan 0.000 0.215 154 P C 1.819 179.113 177.300 -0.010 0.000 1.153 154 P CA 1.216 64.286 63.100 -0.049 0.000 0.853 154 P CB 0.052 31.739 31.700 -0.021 0.000 0.788 155 L N -0.874 120.381 121.223 0.053 0.000 2.046 155 L HA -0.140 4.199 4.340 -0.002 0.000 0.208 155 L C 2.204 179.123 176.870 0.081 0.000 1.077 155 L CA 1.747 56.628 54.840 0.069 0.000 0.747 155 L CB -1.007 41.102 42.059 0.083 0.000 0.896 155 L HN -0.151 nan 8.230 nan 0.000 0.432 156 I N -0.499 120.119 120.570 0.080 0.000 2.163 156 I HA -0.334 3.834 4.170 -0.002 0.000 0.243 156 I C 2.428 178.586 176.117 0.069 0.000 1.085 156 I CA 1.596 62.964 61.300 0.115 0.000 1.347 156 I CB -0.429 37.638 38.000 0.111 0.000 1.044 156 I HN 0.234 nan 8.210 nan 0.000 0.408 157 K N 0.148 120.468 120.400 -0.133 0.000 2.057 157 K HA -0.126 4.193 4.320 -0.002 0.000 0.207 157 K C 2.111 178.673 176.600 -0.064 0.000 1.049 157 K CA 1.863 57.900 56.287 -0.417 0.000 0.931 157 K CB -0.370 31.513 32.500 -1.028 0.000 0.714 157 K HN 0.303 nan 8.250 nan 0.000 0.440 158 T N 1.156 115.727 114.554 0.027 0.000 2.746 158 T HA -0.145 4.204 4.350 -0.002 0.000 0.267 158 T C 1.437 176.282 174.700 0.242 0.000 1.039 158 T CA 1.046 63.226 62.100 0.134 0.000 1.142 158 T CB -0.324 68.607 68.868 0.105 0.000 0.866 158 T HN 0.140 nan 8.240 nan 0.000 0.444 159 F N 1.992 121.989 119.950 0.078 0.000 2.161 159 F HA -0.118 4.408 4.527 -0.002 0.000 0.300 159 F C 1.360 177.268 175.800 0.180 0.000 1.089 159 F CA 1.069 59.130 58.000 0.102 0.000 1.282 159 F CB -0.636 38.410 39.000 0.076 0.000 1.010 159 F HN 0.348 nan 8.300 nan 0.000 0.485 160 H N 0.257 119.374 119.070 0.078 0.000 2.680 160 H HA -0.120 4.435 4.556 -0.002 0.000 0.328 160 H C -2.310 172.901 175.328 -0.195 0.000 1.139 160 H CA 0.356 56.411 56.048 0.012 0.000 1.124 160 H CB -1.296 28.483 29.762 0.030 0.000 1.584 160 H HN 0.163 nan 8.280 nan 0.000 0.410 161 P HA 0.025 nan 4.420 nan 0.000 0.272 161 P C 0.931 178.166 177.300 -0.107 0.000 1.230 161 P CA -0.179 62.814 63.100 -0.178 0.000 0.788 161 P CB 0.910 32.671 31.700 0.102 0.000 0.949 162 D N 0.019 120.306 120.400 -0.189 0.000 2.144 162 D HA -0.080 4.559 4.640 -0.002 0.000 0.200 162 D C 0.064 175.958 176.300 -0.676 0.000 0.978 162 D CA 1.927 55.653 54.000 -0.457 0.000 0.833 162 D CB 0.008 40.472 40.800 -0.561 0.000 0.961 162 D HN 0.475 nan 8.370 nan 0.000 0.470 163 Y N -0.527 119.799 120.300 0.044 0.000 2.457 163 Y HA 0.484 5.033 4.550 -0.002 0.000 0.343 163 Y C -0.143 175.810 175.900 0.089 0.000 0.994 163 Y CA -0.817 57.318 58.100 0.057 0.000 1.031 163 Y CB 1.902 40.396 38.460 0.056 0.000 1.246 163 Y HN -0.310 nan 8.280 nan 0.000 0.449 164 I N 3.426 124.126 120.570 0.217 0.000 2.389 164 I HA 0.233 4.402 4.170 -0.002 0.000 0.288 164 I C -1.259 174.944 176.117 0.143 0.000 0.999 164 I CA -0.894 60.496 61.300 0.150 0.000 1.129 164 I CB 1.236 39.268 38.000 0.053 0.000 1.288 164 I HN 0.573 nan 8.210 nan 0.000 0.444 165 Y N 7.421 127.731 120.300 0.017 0.000 2.360 165 Y HA 0.702 5.251 4.550 -0.002 0.000 0.337 165 Y C -1.098 174.755 175.900 -0.078 0.000 1.039 165 Y CA -0.692 57.391 58.100 -0.030 0.000 1.109 165 Y CB 1.552 40.015 38.460 0.004 0.000 1.201 165 Y HN 0.289 nan 8.280 nan 0.000 0.458 166 V N 5.917 125.329 119.914 -0.836 0.000 2.808 166 V HA 0.422 4.541 4.120 -0.002 0.000 0.308 166 V C -1.909 173.727 176.094 -0.764 0.000 1.099 166 V CA -0.507 61.395 62.300 -0.662 0.000 0.920 166 V CB 2.040 33.619 31.823 -0.407 0.000 1.014 166 V HN 0.852 nan 8.190 nan 0.000 0.425 167 D N 7.829 127.931 120.400 -0.495 0.000 2.404 167 D HA 0.502 5.141 4.640 -0.002 0.000 0.267 167 D C -2.654 173.571 176.300 -0.125 0.000 1.194 167 D CA -1.703 52.128 54.000 -0.281 0.000 0.910 167 D CB 1.925 42.636 40.800 -0.150 0.000 1.090 167 D HN 0.378 nan 8.370 nan 0.000 0.511 168 P HA 0.351 nan 4.420 nan 0.000 0.274 168 P C -0.663 176.673 177.300 0.058 0.000 1.237 168 P CA -0.525 62.569 63.100 -0.010 0.000 0.793 168 P CB 1.098 32.805 31.700 0.010 0.000 0.977 169 A N 1.911 124.770 122.820 0.066 0.000 2.269 169 A HA 0.538 4.857 4.320 -0.002 0.000 0.327 169 A C 0.054 177.677 177.584 0.064 0.000 1.112 169 A CA -0.823 51.255 52.037 0.068 0.000 0.865 169 A CB 0.607 19.624 19.000 0.029 0.000 1.227 169 A HN 0.541 nan 8.150 nan 0.000 0.498 170 R N 0.725 121.196 120.500 -0.048 0.000 2.221 170 R HA 0.336 4.675 4.340 -0.002 0.000 0.327 170 R C 0.342 176.526 176.300 -0.192 0.000 1.033 170 R CA -0.375 55.542 56.100 -0.305 0.000 0.887 170 R CB 0.515 30.416 30.300 -0.666 0.000 1.057 170 R HN 0.858 nan 8.270 nan 0.000 0.455 178 V N 0.998 120.947 119.914 0.059 0.000 2.775 178 V HA 0.702 4.821 4.120 -0.002 0.000 0.299 178 V C -0.069 176.112 176.094 0.145 0.000 1.062 178 V CA -0.385 61.975 62.300 0.099 0.000 1.063 178 V CB 0.656 32.534 31.823 0.091 0.000 0.994 178 V HN 0.678 nan 8.190 nan 0.000 0.483 179 Y N 4.629 124.946 120.300 0.028 0.000 2.434 179 Y HA 0.706 5.255 4.550 -0.002 0.000 0.341 179 Y C 0.272 176.186 175.900 0.024 0.000 0.965 179 Y CA -1.472 56.642 58.100 0.023 0.000 1.205 179 Y CB 0.708 39.182 38.460 0.023 0.000 1.121 179 Y HN 0.962 nan 8.280 nan 0.000 0.507 180 A N 5.325 128.379 122.820 0.390 0.000 2.320 180 A HA 0.436 4.755 4.320 -0.002 0.000 0.334 180 A C 0.867 178.553 177.584 0.170 0.000 1.147 180 A CA -0.633 51.514 52.037 0.185 0.000 0.820 180 A CB 0.751 19.822 19.000 0.118 0.000 1.218 180 A HN 0.789 nan 8.150 nan 0.000 0.482 181 I N 1.369 121.967 120.570 0.048 0.000 2.399 181 I HA -0.236 3.933 4.170 -0.002 0.000 0.254 181 I C 2.374 178.525 176.117 0.056 0.000 1.146 181 I CA 2.180 63.492 61.300 0.019 0.000 1.412 181 I CB -0.148 37.836 38.000 -0.026 0.000 1.076 181 I HN 0.699 nan 8.210 nan 0.000 0.432 182 A N -0.629 122.228 122.820 0.062 0.000 2.067 182 A HA -0.153 4.166 4.320 -0.002 0.000 0.219 182 A C 1.760 179.387 177.584 0.073 0.000 1.158 182 A CA 1.687 53.756 52.037 0.053 0.000 0.661 182 A CB -0.547 18.476 19.000 0.039 0.000 0.801 182 A HN 0.458 nan 8.150 nan 0.000 0.452 183 D N -0.819 119.656 120.400 0.125 0.000 2.340 183 D HA 0.079 4.718 4.640 -0.002 0.000 0.220 183 D C 0.112 176.493 176.300 0.135 0.000 1.039 183 D CA 0.079 54.144 54.000 0.107 0.000 0.866 183 D CB -0.442 40.406 40.800 0.080 0.000 0.913 183 D HN 0.293 nan 8.370 nan 0.000 0.523 184 C N 1.811 121.217 119.300 0.176 0.000 2.634 184 C HA 0.181 4.640 4.460 -0.002 0.000 0.418 184 C C 0.914 175.958 174.990 0.089 0.000 1.373 184 C CA -0.285 58.827 59.018 0.157 0.000 1.756 184 C CB -0.555 27.245 27.740 0.100 0.000 2.589 184 C HN 0.185 nan 8.230 nan 0.000 0.602 185 E N 5.696 125.944 120.200 0.080 0.000 2.186 185 E HA 0.426 4.775 4.350 -0.002 0.000 0.255 185 E C -2.382 174.259 176.600 0.069 0.000 0.881 185 E CA -1.591 54.848 56.400 0.064 0.000 0.752 185 E CB 1.073 30.798 29.700 0.041 0.000 1.176 185 E HN 0.429 nan 8.360 nan 0.000 0.421 186 P HA 0.117 nan 4.420 nan 0.000 0.274 186 P C -0.487 176.869 177.300 0.092 0.000 1.237 186 P CA -0.420 62.766 63.100 0.143 0.000 0.793 186 P CB 0.732 32.617 31.700 0.308 0.000 0.977 187 D N 0.980 121.435 120.400 0.091 0.000 2.371 187 D HA 0.034 4.673 4.640 -0.002 0.000 0.256 187 D C 1.203 177.537 176.300 0.057 0.000 1.193 187 D CA 0.099 54.136 54.000 0.063 0.000 0.881 187 D CB 0.252 41.084 40.800 0.053 0.000 1.143 187 D HN 0.210 nan 8.370 nan 0.000 0.473 188 L N 3.930 125.169 121.223 0.027 0.000 2.217 188 L HA -0.060 4.279 4.340 -0.002 0.000 0.211 188 L C 2.137 179.017 176.870 0.015 0.000 1.107 188 L CA 0.371 55.213 54.840 0.004 0.000 0.783 188 L CB -0.149 41.897 42.059 -0.023 0.000 0.919 188 L HN 0.535 nan 8.230 nan 0.000 0.442 189 I N 0.149 120.731 120.570 0.021 0.000 2.193 189 I HA -0.147 4.022 4.170 -0.002 0.000 0.240 189 I C -0.306 175.834 176.117 0.039 0.000 1.084 189 I CA 1.215 62.528 61.300 0.023 0.000 1.365 189 I CB -1.251 36.756 38.000 0.011 0.000 1.064 189 I HN 0.163 nan 8.210 nan 0.000 0.410 190 P HA -0.154 nan 4.420 nan 0.000 0.218 190 P C 1.967 179.316 177.300 0.082 0.000 1.149 190 P CA 1.217 64.352 63.100 0.058 0.000 0.817 190 P CB 0.049 31.781 31.700 0.055 0.000 0.785 191 L N -0.634 120.646 121.223 0.095 0.000 2.012 191 L HA -0.200 4.139 4.340 -0.002 0.000 0.210 191 L C 2.206 179.120 176.870 0.073 0.000 1.073 191 L CA 2.030 56.939 54.840 0.114 0.000 0.748 191 L CB -0.820 41.283 42.059 0.074 0.000 0.891 191 L HN -0.058 nan 8.230 nan 0.000 0.431 192 A N -0.853 121.995 122.820 0.047 0.000 1.898 192 A HA -0.190 4.129 4.320 -0.002 0.000 0.216 192 A C 2.199 179.816 177.584 0.055 0.000 1.181 192 A CA 2.129 54.191 52.037 0.042 0.000 0.620 192 A CB -1.093 17.933 19.000 0.043 0.000 0.819 192 A HN 0.529 nan 8.150 nan 0.000 0.442 193 T N -0.414 114.179 114.554 0.065 0.000 2.699 193 T HA -0.203 4.146 4.350 -0.002 0.000 0.268 193 T C 1.827 176.572 174.700 0.075 0.000 1.036 193 T CA 1.774 63.913 62.100 0.064 0.000 1.147 193 T CB -0.210 68.694 68.868 0.060 0.000 0.862 193 T HN 0.711 nan 8.240 nan 0.000 0.446 194 E N 0.079 120.337 120.200 0.097 0.000 2.122 194 E HA 0.078 4.427 4.350 -0.002 0.000 0.190 194 E C 1.894 178.615 176.600 0.200 0.000 0.977 194 E CA 0.469 56.950 56.400 0.136 0.000 0.820 194 E CB 0.046 29.820 29.700 0.123 0.000 0.770 194 E HN 0.418 nan 8.360 nan 0.000 0.462 195 L N 0.117 121.432 121.223 0.153 0.000 2.515 195 L HA 0.110 4.449 4.340 -0.002 0.000 0.223 195 L C 2.087 179.021 176.870 0.105 0.000 1.079 195 L CA -0.089 54.855 54.840 0.174 0.000 0.857 195 L CB 0.095 42.217 42.059 0.105 0.000 1.050 195 L HN 0.154 nan 8.230 nan 0.000 0.476 196 L N 0.795 122.035 121.223 0.027 0.000 2.081 196 L HA -0.185 4.154 4.340 -0.002 0.000 0.212 196 L C -0.438 176.354 176.870 -0.130 0.000 1.080 196 L CA 1.538 56.344 54.840 -0.056 0.000 0.754 196 L CB -1.437 40.563 42.059 -0.097 0.000 0.893 196 L HN 0.244 nan 8.230 nan 0.000 0.433 197 P HA -0.120 nan 4.420 nan 0.000 0.234 197 P C 0.555 177.438 177.300 -0.694 0.000 1.167 197 P CA 1.284 64.133 63.100 -0.417 0.000 0.763 197 P CB 0.026 31.415 31.700 -0.519 0.000 0.835 198 F N -1.471 118.329 119.950 -0.249 0.000 2.735 198 F HA 0.211 4.737 4.527 -0.002 0.000 0.308 198 F C 0.969 176.367 175.800 -0.670 0.000 1.112 198 F CA -0.405 57.268 58.000 -0.545 0.000 1.235 198 F CB -0.047 38.775 39.000 -0.296 0.000 1.027 198 F HN 0.025 nan 8.300 nan 0.000 0.528 199 C N -3.400 115.741 119.300 -0.266 0.000 3.291 199 C HA 0.648 5.107 4.460 -0.002 0.000 0.316 199 C C 1.443 176.365 174.990 -0.113 0.000 1.391 199 C CA -0.508 58.413 59.018 -0.162 0.000 1.394 199 C CB 1.176 28.877 27.740 -0.065 0.000 1.744 199 C HN 0.050 nan 8.230 nan 0.000 0.461 200 S N 0.569 116.185 115.700 -0.140 0.000 2.348 200 S HA 0.141 4.609 4.470 -0.002 0.000 0.219 200 S C 0.747 175.290 174.600 -0.095 0.000 1.033 200 S CA 1.118 59.230 58.200 -0.146 0.000 0.974 200 S CB -0.161 62.882 63.200 -0.261 0.000 0.868 200 S HN 0.881 nan 8.310 nan 0.000 0.459 201 S N -0.274 115.382 115.700 -0.073 0.000 2.569 201 S HA 0.602 5.071 4.470 -0.002 0.000 0.280 201 S C -0.948 173.702 174.600 0.085 0.000 1.111 201 S CA -0.659 57.571 58.200 0.050 0.000 0.887 201 S CB 1.696 65.000 63.200 0.173 0.000 1.095 201 S HN 0.180 nan 8.310 nan 0.000 0.476 202 I N 2.286 122.889 120.570 0.054 0.000 2.359 202 I HA 0.423 4.592 4.170 -0.002 0.000 0.294 202 I C -1.066 175.058 176.117 0.012 0.000 0.987 202 I CA -0.698 60.623 61.300 0.035 0.000 1.225 202 I CB 1.375 39.368 38.000 -0.011 0.000 1.366 202 I HN 0.319 nan 8.210 nan 0.000 0.466 203 L N 7.104 128.330 121.223 0.005 0.000 2.319 203 L HA 0.734 5.072 4.340 -0.002 0.000 0.281 203 L C -0.384 176.406 176.870 -0.132 0.000 1.005 203 L CA -0.173 54.619 54.840 -0.080 0.000 0.828 203 L CB 1.213 43.227 42.059 -0.076 0.000 1.227 203 L HN 0.653 nan 8.230 nan 0.000 0.415 204 A N 5.210 127.920 122.820 -0.183 0.000 2.318 204 A HA 0.587 4.906 4.320 -0.002 0.000 0.324 204 A C -0.715 176.753 177.584 -0.194 0.000 1.170 204 A CA -0.724 51.168 52.037 -0.243 0.000 0.810 204 A CB 0.749 19.644 19.000 -0.174 0.000 1.198 204 A HN 0.660 nan 8.150 nan 0.000 0.484 205 K N 3.601 123.863 120.400 -0.230 0.000 2.234 205 K HA 0.641 4.960 4.320 -0.002 0.000 0.277 205 K C -1.375 175.168 176.600 -0.095 0.000 1.038 205 K CA -0.276 55.958 56.287 -0.088 0.000 0.888 205 K CB 0.450 32.962 32.500 0.021 0.000 1.091 205 K HN 0.712 nan 8.250 nan 0.000 0.467 206 L N 2.086 123.264 121.223 -0.076 0.000 2.333 206 L HA 0.328 4.667 4.340 -0.002 0.000 0.269 206 L C 0.257 177.065 176.870 -0.104 0.000 1.010 206 L CA -1.091 53.679 54.840 -0.117 0.000 0.818 206 L CB 1.846 43.818 42.059 -0.144 0.000 1.306 206 L HN 0.641 nan 8.230 nan 0.000 0.430 207 S N 1.918 117.511 115.700 -0.179 0.000 2.558 207 S HA 0.196 4.665 4.470 -0.002 0.000 0.288 207 S C -2.132 172.413 174.600 -0.091 0.000 1.318 207 S CA -0.851 57.284 58.200 -0.108 0.000 1.056 207 S CB 0.504 63.622 63.200 -0.135 0.000 0.853 207 S HN 0.298 nan 8.310 nan 0.000 0.505 211 D N 3.168 123.578 120.400 0.017 0.000 2.390 211 D HA 0.323 4.962 4.640 -0.002 0.000 0.249 211 D C 1.020 177.365 176.300 0.074 0.000 1.144 211 D CA -0.147 53.896 54.000 0.071 0.000 0.880 211 D CB 1.207 42.067 40.800 0.099 0.000 1.182 211 D HN 0.368 nan 8.370 nan 0.000 0.451 212 L N 4.116 125.407 121.223 0.113 0.000 2.012 212 L HA -0.093 4.245 4.340 -0.002 0.000 0.210 212 L C 1.906 178.889 176.870 0.188 0.000 1.073 212 L CA 1.380 56.297 54.840 0.128 0.000 0.748 212 L CB -0.520 41.627 42.059 0.146 0.000 0.891 212 L HN 0.711 nan 8.230 nan 0.000 0.431 213 W N 0.410 121.717 121.300 0.012 0.000 2.381 213 W HA -0.242 4.416 4.660 -0.002 0.000 0.301 213 W C 2.242 178.764 176.519 0.006 0.000 1.205 213 W CA 1.478 58.829 57.345 0.010 0.000 1.285 213 W CB -0.007 29.467 29.460 0.024 0.000 1.133 213 W HN 0.320 nan 8.180 nan 0.000 0.521 214 D N -0.184 120.232 120.400 0.027 0.000 2.104 214 D HA -0.216 4.423 4.640 -0.002 0.000 0.194 214 D C 2.031 178.252 176.300 -0.131 0.000 0.994 214 D CA 2.806 56.759 54.000 -0.079 0.000 0.830 214 D CB -0.259 40.543 40.800 0.003 0.000 0.959 214 D HN -0.098 nan 8.370 nan 0.000 0.452 215 T N 0.059 114.564 114.554 -0.080 0.000 2.652 215 T HA -0.140 4.209 4.350 -0.002 0.000 0.267 215 T C 2.015 176.631 174.700 -0.140 0.000 1.039 215 T CA 1.099 63.145 62.100 -0.089 0.000 1.153 215 T CB -0.388 68.449 68.868 -0.052 0.000 0.863 215 T HN 0.172 nan 8.240 nan 0.000 0.428 216 L N 0.692 121.808 121.223 -0.178 0.000 2.201 216 L HA -0.053 4.286 4.340 -0.002 0.000 0.212 216 L C 2.786 179.413 176.870 -0.405 0.000 1.105 216 L CA 0.910 55.604 54.840 -0.243 0.000 0.775 216 L CB -0.399 41.552 42.059 -0.180 0.000 0.913 216 L HN 0.214 nan 8.230 nan 0.000 0.440 217 Q N -0.997 118.471 119.800 -0.553 0.000 2.424 217 Q HA 0.028 4.367 4.340 -0.002 0.000 0.204 217 Q C 1.992 177.825 176.000 -0.278 0.000 0.933 217 Q CA 0.654 56.149 55.803 -0.513 0.000 0.929 217 Q CB 0.558 28.902 28.738 -0.657 0.000 1.037 217 Q HN 0.421 nan 8.270 nan 0.000 0.511 218 S N -0.433 115.142 115.700 -0.210 0.000 2.514 218 S HA 0.225 4.694 4.470 -0.002 0.000 0.223 218 S C 0.757 175.296 174.600 -0.101 0.000 1.046 218 S CA -0.145 57.977 58.200 -0.130 0.000 0.914 218 S CB 0.722 63.865 63.200 -0.095 0.000 0.807 218 S HN 0.156 nan 8.310 nan 0.000 0.497 219 L N 2.365 123.524 121.223 -0.107 0.000 2.309 219 L HA 0.490 4.829 4.340 -0.002 0.000 0.282 219 L C -0.607 176.209 176.870 -0.089 0.000 1.036 219 L CA -0.492 54.303 54.840 -0.074 0.000 0.806 219 L CB 1.288 43.312 42.059 -0.058 0.000 1.220 219 L HN 0.092 nan 8.230 nan 0.000 0.429 220 L N 3.210 124.389 121.223 -0.072 0.000 2.379 220 L HA 0.360 4.699 4.340 -0.002 0.000 0.269 220 L C 0.460 177.293 176.870 -0.062 0.000 1.084 220 L CA -0.583 54.163 54.840 -0.156 0.000 0.802 220 L CB 0.514 42.460 42.059 -0.187 0.000 1.175 220 L HN 0.694 nan 8.230 nan 0.000 0.448 221 H N -0.678 118.378 119.070 -0.024 0.000 2.992 221 H HA -0.129 4.425 4.556 -0.002 0.000 0.266 221 H C -0.287 175.037 175.328 -0.007 0.000 1.200 221 H CA 0.148 56.188 56.048 -0.014 0.000 1.135 221 H CB -1.726 28.029 29.762 -0.013 0.000 1.282 221 H HN 0.244 nan 8.280 nan 0.000 0.351 222 V N 2.140 122.083 119.914 0.047 0.000 2.585 222 V HA -0.054 4.064 4.120 -0.002 0.000 0.296 222 V C 1.513 177.641 176.094 0.056 0.000 1.035 222 V CA 0.794 63.118 62.300 0.040 0.000 1.084 222 V CB 1.682 33.508 31.823 0.004 0.000 0.953 222 V HN 0.326 nan 8.190 nan 0.000 0.483 223 Q N 2.906 122.752 119.800 0.076 0.000 2.402 223 Q HA 0.203 4.542 4.340 -0.002 0.000 0.231 223 Q C 0.365 176.433 176.000 0.113 0.000 0.888 223 Q CA 0.475 56.332 55.803 0.090 0.000 0.938 223 Q CB 0.879 29.676 28.738 0.099 0.000 1.086 223 Q HN 1.012 nan 8.270 nan 0.000 0.543 224 E N -0.571 119.709 120.200 0.133 0.000 2.388 224 E HA 0.553 4.902 4.350 -0.002 0.000 0.280 224 E C -1.520 175.204 176.600 0.207 0.000 1.019 224 E CA -0.608 55.905 56.400 0.189 0.000 0.806 224 E CB 1.319 31.164 29.700 0.243 0.000 1.246 224 E HN -0.017 nan 8.360 nan 0.000 0.443 225 L N 2.063 123.425 121.223 0.232 0.000 2.409 225 L HA 0.522 4.861 4.340 -0.002 0.000 0.272 225 L C -1.388 175.667 176.870 0.309 0.000 0.980 225 L CA -0.526 54.449 54.840 0.225 0.000 0.826 225 L CB 1.630 43.757 42.059 0.113 0.000 1.268 225 L HN 0.681 nan 8.230 nan 0.000 0.407 226 H N 4.193 123.346 119.070 0.139 0.000 2.466 226 H HA 0.413 4.968 4.556 -0.002 0.000 0.338 226 H C -0.996 174.420 175.328 0.145 0.000 1.091 226 H CA -0.891 55.279 56.048 0.204 0.000 1.207 226 H CB 2.467 32.418 29.762 0.316 0.000 1.466 226 H HN 0.301 nan 8.280 nan 0.000 0.493 227 V N 5.015 125.058 119.914 0.215 0.000 2.333 227 V HA 0.109 4.228 4.120 -0.002 0.000 0.274 227 V C 0.039 176.180 176.094 0.077 0.000 1.028 227 V CA -0.601 61.780 62.300 0.134 0.000 0.851 227 V CB 1.176 33.074 31.823 0.125 0.000 1.000 227 V HN 0.437 nan 8.190 nan 0.000 0.456 228 V N 4.834 124.765 119.914 0.029 0.000 2.357 228 V HA 0.752 4.871 4.120 -0.002 0.000 0.284 228 V C 0.468 176.512 176.094 -0.082 0.000 1.018 228 V CA -0.446 61.800 62.300 -0.090 0.000 0.841 228 V CB 1.439 33.175 31.823 -0.145 0.000 0.991 228 V HN 0.917 nan 8.190 nan 0.000 0.437 229 A N 4.222 126.966 122.820 -0.126 0.000 2.312 229 A HA 1.003 5.322 4.320 -0.002 0.000 0.328 229 A C -0.023 177.471 177.584 -0.151 0.000 1.158 229 A CA -0.159 51.814 52.037 -0.108 0.000 0.821 229 A CB 1.491 20.422 19.000 -0.116 0.000 1.170 229 A HN 1.443 nan 8.150 nan 0.000 0.490 230 A N 0.956 123.714 122.820 -0.104 0.000 2.549 230 A HA 0.683 5.002 4.320 -0.002 0.000 0.297 230 A C -0.141 177.385 177.584 -0.096 0.000 1.061 230 A CA -0.490 51.432 52.037 -0.192 0.000 0.690 230 A CB 0.410 19.293 19.000 -0.196 0.000 1.287 230 A HN 1.485 nan 8.150 nan 0.000 0.402 231 H N 0.445 119.497 119.070 -0.029 0.000 2.820 231 H HA -0.234 4.321 4.556 -0.002 0.000 0.295 231 H C 1.361 176.687 175.328 -0.004 0.000 1.187 231 H CA 1.799 57.839 56.048 -0.013 0.000 1.144 231 H CB -1.473 28.283 29.762 -0.010 0.000 1.354 231 H HN 2.484 nan 8.280 nan 0.000 0.395 232 G N 0.144 108.971 108.800 0.044 0.000 2.159 232 G HA2 -0.288 3.671 3.960 -0.002 0.000 0.256 232 G HA3 -0.288 3.671 3.960 -0.002 0.000 0.256 232 G C 0.087 175.021 174.900 0.056 0.000 0.977 232 G CA 1.015 46.144 45.100 0.049 0.000 0.652 232 G HN 0.918 nan 8.290 nan 0.000 0.531 233 E N -1.091 119.139 120.200 0.051 0.000 2.390 233 E HA 0.632 4.981 4.350 -0.002 0.000 0.277 233 E C -0.536 176.088 176.600 0.039 0.000 0.939 233 E CA -1.183 55.250 56.400 0.056 0.000 0.769 233 E CB 1.835 31.574 29.700 0.065 0.000 1.251 233 E HN 0.298 nan 8.360 nan 0.000 0.450 234 V N 3.129 123.071 119.914 0.046 0.000 2.521 234 V HA 0.038 4.157 4.120 -0.002 0.000 0.286 234 V C 0.739 176.856 176.094 0.038 0.000 1.034 234 V CA -0.073 62.249 62.300 0.037 0.000 1.045 234 V CB 0.791 32.645 31.823 0.051 0.000 0.974 234 V HN 0.694 nan 8.190 nan 0.000 0.480 235 K N 3.185 123.602 120.400 0.028 0.000 2.313 235 K HA 0.220 4.539 4.320 -0.002 0.000 0.197 235 K C 0.553 177.175 176.600 0.036 0.000 1.061 235 K CA 0.561 56.871 56.287 0.037 0.000 0.980 235 K CB 0.591 33.115 32.500 0.039 0.000 0.888 235 K HN 0.968 nan 8.250 nan 0.000 0.502 236 E N -0.113 120.106 120.200 0.032 0.000 2.416 236 E HA 0.309 4.658 4.350 -0.002 0.000 0.280 236 E C -1.131 175.493 176.600 0.040 0.000 1.055 236 E CA -0.650 55.770 56.400 0.034 0.000 0.825 236 E CB 0.939 30.668 29.700 0.048 0.000 1.312 236 E HN -0.179 nan 8.360 nan 0.000 0.452 237 L N 1.420 122.659 121.223 0.027 0.000 2.331 237 L HA 0.604 4.942 4.340 -0.002 0.000 0.275 237 L C -0.476 176.414 176.870 0.032 0.000 1.022 237 L CA -1.148 53.719 54.840 0.045 0.000 0.812 237 L CB 1.190 43.260 42.059 0.018 0.000 1.257 237 L HN 0.454 nan 8.230 nan 0.000 0.435 238 L N 2.979 124.241 121.223 0.064 0.000 2.385 238 L HA 0.632 4.971 4.340 -0.002 0.000 0.273 238 L C -0.829 176.017 176.870 -0.041 0.000 0.990 238 L CA -0.709 54.108 54.840 -0.038 0.000 0.821 238 L CB 2.431 44.426 42.059 -0.106 0.000 1.279 238 L HN 0.257 nan 8.230 nan 0.000 0.412 239 V N 3.322 123.176 119.914 -0.099 0.000 2.540 239 V HA 0.548 4.667 4.120 -0.002 0.000 0.302 239 V C -0.113 175.918 176.094 -0.104 0.000 1.035 239 V CA -0.628 61.640 62.300 -0.053 0.000 0.873 239 V CB 2.154 33.954 31.823 -0.038 0.000 0.992 239 V HN 0.748 nan 8.190 nan 0.000 0.428 243 L N 3.848 124.954 121.223 -0.194 0.000 2.478 243 L HA 0.093 4.432 4.340 -0.002 0.000 0.223 243 L C 2.258 179.041 176.870 -0.145 0.000 1.140 243 L CA 0.296 54.945 54.840 -0.318 0.000 0.842 243 L CB -0.247 41.604 42.059 -0.348 0.000 0.953 243 L HN 0.658 nan 8.230 nan 0.000 0.452 244 N N 0.496 119.144 118.700 -0.087 0.000 2.396 244 N HA -0.069 4.670 4.740 -0.002 0.000 0.180 244 N C 0.142 175.638 175.510 -0.022 0.000 1.028 244 N CA 0.750 53.769 53.050 -0.052 0.000 0.893 244 N CB 0.374 38.836 38.487 -0.041 0.000 0.967 244 N HN 0.481 nan 8.380 nan 0.000 0.440 245 E N -0.863 119.336 120.200 -0.002 0.000 2.336 245 E HA 0.579 4.928 4.350 -0.002 0.000 0.267 245 E C -0.914 175.712 176.600 0.045 0.000 0.906 245 E CA -0.936 55.478 56.400 0.023 0.000 0.781 245 E CB 1.782 31.504 29.700 0.036 0.000 1.261 245 E HN 0.092 nan 8.360 nan 0.000 0.436 246 A N 1.295 124.140 122.820 0.043 0.000 2.531 246 A HA 0.127 4.446 4.320 -0.002 0.000 0.236 246 A C 0.194 177.822 177.584 0.074 0.000 1.062 246 A CA 0.043 52.112 52.037 0.053 0.000 0.760 246 A CB -0.119 18.902 19.000 0.034 0.000 0.995 246 A HN 0.525 nan 8.150 nan 0.000 0.501 247 T N 2.216 116.821 114.554 0.085 0.000 2.934 247 T HA 0.293 4.642 4.350 -0.002 0.000 0.306 247 T C 0.163 174.873 174.700 0.016 0.000 1.042 247 T CA 0.923 63.050 62.100 0.045 0.000 1.145 247 T CB -0.288 68.567 68.868 -0.021 0.000 0.982 247 T HN 0.368 nan 8.240 nan 0.000 0.544 248 I N 6.203 126.777 120.570 0.006 0.000 2.378 248 I HA 0.318 4.487 4.170 -0.002 0.000 0.291 248 I C -1.851 174.260 176.117 -0.009 0.000 0.992 248 I CA -2.641 58.663 61.300 0.008 0.000 1.154 248 I CB 1.861 39.874 38.000 0.021 0.000 1.315 248 I HN 0.425 nan 8.210 nan 0.000 0.448 249 P HA 0.148 nan 4.420 nan 0.000 0.269 249 P C -2.382 174.929 177.300 0.018 0.000 1.215 249 P CA -1.262 61.838 63.100 -0.000 0.000 0.780 249 P CB 0.205 31.917 31.700 0.020 0.000 0.898 250 P HA -0.187 nan 4.420 nan 0.000 0.216 250 P C 1.467 178.890 177.300 0.206 0.000 1.150 250 P CA 1.579 64.677 63.100 -0.004 0.000 0.837 250 P CB -0.130 31.423 31.700 -0.246 0.000 0.786 251 E N 0.514 120.891 120.200 0.294 0.000 2.338 251 E HA -0.164 4.185 4.350 -0.002 0.000 0.197 251 E C 1.132 177.792 176.600 0.101 0.000 1.007 251 E CA 1.232 57.792 56.400 0.266 0.000 0.849 251 E CB -0.527 29.293 29.700 0.199 0.000 0.774 251 E HN 0.291 nan 8.360 nan 0.000 0.506 252 K N 0.770 121.212 120.400 0.070 0.000 2.358 252 K HA 0.197 4.516 4.320 -0.002 0.000 0.197 252 K C 0.107 176.713 176.600 0.010 0.000 1.025 252 K CA -0.143 56.159 56.287 0.025 0.000 1.104 252 K CB 1.198 33.712 32.500 0.024 0.000 0.855 252 K HN -0.086 nan 8.250 nan 0.000 0.531 253 V N 4.314 124.240 119.914 0.022 0.000 2.540 253 V HA 0.010 4.129 4.120 -0.002 0.000 0.297 253 V C -2.264 173.817 176.094 -0.022 0.000 1.024 253 V CA -1.210 61.099 62.300 0.016 0.000 1.105 253 V CB 0.210 32.049 31.823 0.026 0.000 0.938 253 V HN 0.055 nan 8.190 nan 0.000 0.482 254 P HA 0.225 nan 4.420 nan 0.000 0.266 254 P C -0.475 176.846 177.300 0.036 0.000 1.215 254 P CA 0.229 63.326 63.100 -0.005 0.000 0.763 254 P CB 0.275 32.041 31.700 0.110 0.000 0.806 255 I N 4.507 124.984 120.570 -0.155 0.000 2.336 255 I HA 0.234 4.403 4.170 -0.002 0.000 0.292 255 I C 0.295 176.432 176.117 0.033 0.000 0.991 255 I CA -0.681 60.557 61.300 -0.103 0.000 1.227 255 I CB 0.768 38.496 38.000 -0.453 0.000 1.366 255 I HN 0.334 nan 8.210 nan 0.000 0.466 256 H N 4.934 123.935 119.070 -0.115 0.000 2.504 256 H HA 0.627 5.182 4.556 -0.002 0.000 0.322 256 H C -0.256 175.099 175.328 0.046 0.000 1.055 256 H CA -0.647 55.330 56.048 -0.119 0.000 1.231 256 H CB 1.530 30.933 29.762 -0.597 0.000 1.417 256 H HN 0.652 nan 8.280 nan 0.000 0.472 257 A N 4.490 127.466 122.820 0.260 0.000 2.271 257 A HA 0.601 4.919 4.320 -0.002 0.000 0.317 257 A C -0.557 177.146 177.584 0.199 0.000 1.245 257 A CA -0.557 51.619 52.037 0.232 0.000 0.857 257 A CB 0.139 19.267 19.000 0.213 0.000 1.175 257 A HN 0.742 nan 8.150 nan 0.000 0.512 258 I N 2.208 122.829 120.570 0.085 0.000 2.619 258 I HA 0.411 4.580 4.170 -0.002 0.000 0.292 258 I C -1.173 174.797 176.117 -0.245 0.000 1.100 258 I CA -0.690 60.585 61.300 -0.040 0.000 1.043 258 I CB 2.239 40.207 38.000 -0.054 0.000 1.239 258 I HN 0.637 nan 8.210 nan 0.000 0.420 259 N N 7.531 125.996 118.700 -0.393 0.000 2.564 259 N HA 0.423 5.162 4.740 -0.002 0.000 0.248 259 N C -1.471 173.868 175.510 -0.284 0.000 0.986 259 N CA -0.412 52.336 53.050 -0.503 0.000 0.921 259 N CB 0.820 38.734 38.487 -0.954 0.000 1.136 259 N HN 0.483 nan 8.380 nan 0.000 0.509 260 L N 3.459 124.537 121.223 -0.242 0.000 2.410 260 L HA 0.351 4.690 4.340 -0.002 0.000 0.273 260 L C 0.097 176.866 176.870 -0.168 0.000 1.152 260 L CA -0.075 54.657 54.840 -0.181 0.000 0.855 260 L CB 0.351 42.300 42.059 -0.182 0.000 1.129 260 L HN 0.335 nan 8.230 nan 0.000 0.463 261 L N 3.026 124.180 121.223 -0.115 0.000 2.277 261 L HA 0.525 4.864 4.340 -0.002 0.000 0.254 261 L C 0.235 177.066 176.870 -0.065 0.000 1.044 261 L CA -1.017 53.767 54.840 -0.094 0.000 0.842 261 L CB 1.613 43.635 42.059 -0.063 0.000 1.422 261 L HN 0.427 nan 8.230 nan 0.000 0.422 262 L N 1.699 122.894 121.223 -0.046 0.000 2.400 262 L HA 0.443 4.782 4.340 -0.002 0.000 0.262 262 L C 0.146 177.009 176.870 -0.011 0.000 1.309 262 L CA 0.574 55.399 54.840 -0.024 0.000 1.186 262 L CB -1.911 40.142 42.059 -0.010 0.000 1.375 262 L HN 0.784 nan 8.230 nan 0.000 0.433 266 V N 3.257 123.186 119.914 0.026 0.000 3.147 266 V HA 0.758 4.877 4.120 -0.002 0.000 0.306 266 V C -1.208 174.910 176.094 0.040 0.000 1.209 266 V CA -1.034 61.279 62.300 0.022 0.000 1.023 266 V CB 2.067 33.892 31.823 0.003 0.000 1.059 266 V HN 0.853 nan 8.190 nan 0.000 0.435 267 I N 4.429 125.018 120.570 0.032 0.000 2.354 267 I HA 0.470 4.639 4.170 -0.002 0.000 0.292 267 I C -2.106 174.041 176.117 0.051 0.000 0.989 267 I CA -2.514 58.805 61.300 0.031 0.000 1.188 267 I CB 1.441 39.443 38.000 0.002 0.000 1.342 267 I HN 0.474 nan 8.210 nan 0.000 0.457 268 P HA 0.207 nan 4.420 nan 0.000 0.274 268 P C -0.859 176.467 177.300 0.044 0.000 1.231 268 P CA -0.314 62.837 63.100 0.086 0.000 0.790 268 P CB 0.843 32.608 31.700 0.109 0.000 0.951 269 F N 2.519 122.444 119.950 -0.042 0.000 2.413 269 F HA 0.387 4.913 4.527 -0.002 0.000 0.359 269 F C -0.011 175.756 175.800 -0.054 0.000 1.122 269 F CA -0.415 57.536 58.000 -0.082 0.000 1.160 269 F CB 0.107 39.028 39.000 -0.132 0.000 1.146 269 F HN 0.092 nan 8.300 nan 0.000 0.514 270 I N 8.318 128.682 120.570 -0.344 0.000 2.404 270 I HA 0.447 4.616 4.170 -0.002 0.000 0.293 270 I C -0.595 175.472 176.117 -0.085 0.000 0.992 270 I CA -0.709 60.428 61.300 -0.271 0.000 1.149 270 I CB 1.238 38.927 38.000 -0.519 0.000 1.315 270 I HN 0.613 nan 8.210 nan 0.000 0.446 271 F N 2.927 122.784 119.950 -0.155 0.000 2.923 271 F HA 0.833 5.359 4.527 -0.002 0.000 0.323 271 F C -0.644 175.143 175.800 -0.022 0.000 1.189 271 F CA -0.678 57.278 58.000 -0.073 0.000 0.930 271 F CB 1.620 40.662 39.000 0.070 0.000 1.414 271 F HN 0.442 nan 8.300 nan 0.000 0.496 275 E N 1.271 121.484 120.200 0.021 0.000 2.031 275 E HA -0.267 4.082 4.350 -0.002 0.000 0.193 275 E C 1.736 178.358 176.600 0.036 0.000 0.994 275 E CA 1.752 58.170 56.400 0.030 0.000 0.800 275 E CB -0.003 29.748 29.700 0.085 0.000 0.752 275 E HN 0.152 nan 8.360 nan 0.000 0.447 276 E N 0.779 121.057 120.200 0.130 0.000 2.097 276 E HA -0.218 4.131 4.350 -0.002 0.000 0.196 276 E C 2.090 178.704 176.600 0.024 0.000 1.000 276 E CA 1.756 58.217 56.400 0.102 0.000 0.804 276 E CB -0.082 29.732 29.700 0.190 0.000 0.740 276 E HN 0.195 nan 8.360 nan 0.000 0.454 277 R N -0.705 119.791 120.500 -0.007 0.000 2.115 277 R HA 0.092 4.431 4.340 -0.002 0.000 0.226 277 R C 2.418 178.696 176.300 -0.036 0.000 1.100 277 R CA 1.268 57.349 56.100 -0.032 0.000 0.980 277 R CB 0.039 30.298 30.300 -0.069 0.000 0.875 277 R HN 0.076 nan 8.270 nan 0.000 0.445 278 S N 0.384 116.054 115.700 -0.050 0.000 2.425 278 S HA 0.108 4.577 4.470 -0.002 0.000 0.225 278 S C 0.904 175.439 174.600 -0.109 0.000 1.024 278 S CA 0.184 58.344 58.200 -0.066 0.000 0.951 278 S CB 0.115 63.276 63.200 -0.066 0.000 0.796 278 S HN 0.119 nan 8.310 nan 0.000 0.498 279 I N 2.225 122.698 120.570 -0.162 0.000 2.813 279 I HA 0.028 4.197 4.170 -0.002 0.000 0.287 279 I C -0.062 175.980 176.117 -0.125 0.000 1.196 279 I CA 0.280 61.421 61.300 -0.266 0.000 1.421 279 I CB 0.661 38.454 38.000 -0.344 0.000 1.365 279 I HN 0.097 nan 8.210 nan 0.000 0.591 280 S N 6.073 121.709 115.700 -0.107 0.000 2.536 280 S HA 0.710 5.179 4.470 -0.002 0.000 0.287 280 S C -0.569 174.031 174.600 0.001 0.000 1.101 280 S CA -0.653 57.540 58.200 -0.013 0.000 0.950 280 S CB 2.069 65.279 63.200 0.016 0.000 1.056 280 S HN 0.513 nan 8.310 nan 0.000 0.481 281 I N -0.530 120.026 120.570 -0.023 0.000 2.689 281 I HA 0.609 4.778 4.170 -0.002 0.000 0.299 281 I C -2.383 173.633 176.117 -0.169 0.000 1.059 281 I CA -2.782 58.455 61.300 -0.106 0.000 1.055 281 I CB 2.494 40.377 38.000 -0.194 0.000 1.243 281 I HN 0.324 nan 8.210 nan 0.000 0.425 282 P HA 0.083 nan 4.420 nan 0.000 0.224 282 P C -0.639 176.759 177.300 0.162 0.000 1.157 282 P CA 0.694 63.818 63.100 0.039 0.000 0.799 282 P CB -0.022 31.706 31.700 0.046 0.000 0.809 283 Y N -2.752 117.577 120.300 0.048 0.000 2.503 283 Y HA -0.163 4.386 4.550 -0.002 0.000 0.021 283 Y C 0.467 176.391 175.900 0.040 0.000 1.699 283 Y CA 0.656 58.778 58.100 0.038 0.000 1.421 283 Y CB -1.997 36.460 38.460 -0.005 0.000 2.066 283 Y HN -0.054 nan 8.280 nan 0.000 0.253 284 T N 0.082 114.761 114.554 0.209 0.000 2.952 284 T HA 0.425 4.774 4.350 -0.002 0.000 0.305 284 T C -0.090 174.676 174.700 0.109 0.000 1.064 284 T CA -0.518 61.659 62.100 0.128 0.000 1.008 284 T CB 1.105 70.034 68.868 0.102 0.000 1.078 284 T HN 0.542 nan 8.240 nan 0.000 0.459 285 D N 1.936 122.385 120.400 0.082 0.000 2.323 285 D HA 0.117 4.756 4.640 -0.002 0.000 0.209 285 D C 0.846 177.178 176.300 0.053 0.000 0.973 285 D CA 0.656 54.694 54.000 0.065 0.000 0.874 285 D CB 0.364 41.195 40.800 0.051 0.000 0.930 285 D HN 0.607 nan 8.370 nan 0.000 0.521 286 S N -0.381 115.351 115.700 0.053 0.000 2.568 286 S HA 0.562 5.031 4.470 -0.002 0.000 0.293 286 S C -0.527 174.098 174.600 0.042 0.000 1.089 286 S CA -0.967 57.257 58.200 0.040 0.000 0.945 286 S CB 2.380 65.600 63.200 0.034 0.000 1.077 286 S HN -0.084 nan 8.310 nan 0.000 0.485 287 I N 1.743 122.329 120.570 0.027 0.000 2.499 287 I HA 0.500 4.669 4.170 -0.002 0.000 0.296 287 I C -0.373 175.757 176.117 0.022 0.000 0.992 287 I CA -0.089 61.225 61.300 0.023 0.000 1.297 287 I CB 1.016 39.015 38.000 -0.003 0.000 1.410 287 I HN 0.742 nan 8.210 nan 0.000 0.507 288 D N 4.271 124.692 120.400 0.036 0.000 2.588 288 D HA 0.226 4.864 4.640 -0.002 0.000 0.268 288 D C 0.605 176.894 176.300 -0.019 0.000 1.176 288 D CA -0.480 53.540 54.000 0.034 0.000 1.080 288 D CB 1.050 41.905 40.800 0.092 0.000 1.186 288 D HN 0.422 nan 8.370 nan 0.000 0.619 289 K N -0.689 119.675 120.400 -0.060 0.000 2.057 289 K HA -0.105 4.213 4.320 -0.002 0.000 0.207 289 K C -0.071 176.281 176.600 -0.413 0.000 1.049 289 K CA 1.255 57.381 56.287 -0.267 0.000 0.931 289 K CB 0.032 32.300 32.500 -0.387 0.000 0.714 289 K HN 0.275 nan 8.250 nan 0.000 0.440 290 Y N -0.018 120.284 120.300 0.003 0.000 2.361 290 Y HA 0.356 4.905 4.550 -0.002 0.000 0.332 290 Y C -0.421 175.335 175.900 -0.240 0.000 1.101 290 Y CA -1.007 57.011 58.100 -0.137 0.000 1.137 290 Y CB 1.873 40.264 38.460 -0.115 0.000 1.207 290 Y HN -0.319 nan 8.280 nan 0.000 0.463 291 V N 3.863 123.648 119.914 -0.214 0.000 2.540 291 V HA 0.418 4.537 4.120 -0.002 0.000 0.302 291 V C -1.294 174.621 176.094 -0.297 0.000 1.035 291 V CA -1.296 60.917 62.300 -0.145 0.000 0.873 291 V CB 1.389 33.194 31.823 -0.030 0.000 0.992 291 V HN 0.570 nan 8.190 nan 0.000 0.428 292 Y N 1.993 122.281 120.300 -0.019 0.000 2.361 292 Y HA 0.555 5.103 4.550 -0.002 0.000 0.337 292 Y C 0.093 175.939 175.900 -0.091 0.000 0.965 292 Y CA -0.617 57.261 58.100 -0.370 0.000 1.091 292 Y CB 1.900 39.567 38.460 -1.322 0.000 1.182 292 Y HN 0.624 nan 8.280 nan 0.000 0.450 293 E N 6.221 126.611 120.200 0.317 0.000 2.155 293 E HA 0.372 4.721 4.350 -0.002 0.000 0.264 293 E C -2.805 174.196 176.600 0.668 0.000 0.886 293 E CA -2.644 54.041 56.400 0.474 0.000 0.752 293 E CB 1.573 31.536 29.700 0.438 0.000 1.133 293 E HN 0.245 nan 8.360 nan 0.000 0.414 294 P HA 0.061 nan 4.420 nan 0.000 0.275 294 P C -0.709 176.670 177.300 0.130 0.000 1.228 294 P CA -0.139 63.128 63.100 0.278 0.000 0.786 294 P CB 0.596 32.395 31.700 0.165 0.000 0.927 295 H N -0.820 118.282 119.070 0.053 0.000 2.660 295 H HA 0.137 4.692 4.556 -0.002 0.000 0.374 295 H C 1.389 176.734 175.328 0.028 0.000 1.291 295 H CA 0.133 56.206 56.048 0.041 0.000 1.437 295 H CB -1.049 28.711 29.762 -0.003 0.000 1.509 295 H HN 0.396 nan 8.280 nan 0.000 0.614 296 T N -2.881 111.842 114.554 0.282 0.000 2.915 296 T HA -0.104 4.245 4.350 -0.002 0.000 0.269 296 T C 2.064 176.872 174.700 0.181 0.000 1.071 296 T CA 0.915 63.126 62.100 0.184 0.000 1.132 296 T CB -0.749 68.194 68.868 0.126 0.000 0.878 296 T HN 0.710 nan 8.240 nan 0.000 0.479 297 A N 1.435 124.429 122.820 0.290 0.000 1.929 297 A HA 0.259 4.578 4.320 -0.002 0.000 0.216 297 A C 2.402 180.058 177.584 0.120 0.000 1.176 297 A CA 0.926 53.078 52.037 0.192 0.000 0.628 297 A CB -0.837 18.245 19.000 0.137 0.000 0.816 297 A HN 0.508 nan 8.150 nan 0.000 0.444 298 L N -0.518 120.716 121.223 0.019 0.000 2.012 298 L HA -0.206 4.133 4.340 -0.002 0.000 0.210 298 L C 2.595 179.299 176.870 -0.276 0.000 1.073 298 L CA 1.215 55.864 54.840 -0.319 0.000 0.748 298 L CB -0.490 41.160 42.059 -0.682 0.000 0.891 298 L HN 0.397 nan 8.230 nan 0.000 0.431 299 L N -0.340 120.822 121.223 -0.102 0.000 2.012 299 L HA -0.256 4.082 4.340 -0.002 0.000 0.210 299 L C 2.676 179.538 176.870 -0.013 0.000 1.073 299 L CA 1.314 56.162 54.840 0.014 0.000 0.748 299 L CB -0.487 41.675 42.059 0.171 0.000 0.891 299 L HN 0.202 nan 8.230 nan 0.000 0.431 300 K N 0.649 121.068 120.400 0.031 0.000 2.097 300 K HA -0.111 4.208 4.320 -0.002 0.000 0.206 300 K C 1.948 178.556 176.600 0.013 0.000 1.049 300 K CA 1.552 57.871 56.287 0.053 0.000 0.933 300 K CB -0.310 32.234 32.500 0.074 0.000 0.717 300 K HN 0.222 nan 8.250 nan 0.000 0.442 301 A N -0.337 122.479 122.820 -0.008 0.000 2.015 301 A HA 0.161 4.480 4.320 -0.002 0.000 0.219 301 A C 1.546 179.144 177.584 0.023 0.000 1.163 301 A CA 1.214 53.305 52.037 0.090 0.000 0.646 301 A CB -0.814 18.329 19.000 0.238 0.000 0.806 301 A HN 0.643 nan 8.150 nan 0.000 0.448 302 G N -2.141 106.407 108.800 -0.419 0.000 2.149 302 G HA2 0.071 4.030 3.960 -0.002 0.000 0.235 302 G HA3 0.071 4.030 3.960 -0.002 0.000 0.235 302 G C 0.503 174.780 174.900 -1.038 0.000 1.018 302 G CA 0.319 44.809 45.100 -1.016 0.000 0.728 302 G HN 1.554 nan 8.290 nan 0.000 0.508 303 A N -0.185 122.020 122.820 -1.025 0.000 2.916 303 A HA 0.655 4.974 4.320 -0.002 0.000 0.254 303 A C 1.404 178.601 177.584 -0.645 0.000 1.544 303 A CA 0.486 51.847 52.037 -1.126 0.000 1.224 303 A CB -0.620 17.389 19.000 -1.652 0.000 1.012 303 A HN 0.468 nan 8.150 nan 0.000 0.636 304 F N 0.219 120.026 119.950 -0.239 0.000 2.075 304 F HA -0.121 4.405 4.527 -0.002 0.000 0.297 304 F C 2.146 177.983 175.800 0.062 0.000 1.113 304 F CA 1.975 59.916 58.000 -0.099 0.000 1.218 304 F CB -0.378 38.551 39.000 -0.118 0.000 0.984 304 F HN 0.251 nan 8.300 nan 0.000 0.472 305 K N -0.634 119.887 120.400 0.201 0.000 2.137 305 K HA -0.021 4.298 4.320 -0.002 0.000 0.202 305 K C 1.956 178.599 176.600 0.071 0.000 1.052 305 K CA 1.466 57.840 56.287 0.145 0.000 0.961 305 K CB -0.571 31.996 32.500 0.111 0.000 0.741 305 K HN 0.092 nan 8.250 nan 0.000 0.452 306 T N 1.160 115.703 114.554 -0.019 0.000 2.759 306 T HA -0.125 4.224 4.350 -0.002 0.000 0.269 306 T C 1.977 176.712 174.700 0.058 0.000 1.042 306 T CA 1.216 63.336 62.100 0.034 0.000 1.140 306 T CB -0.240 68.621 68.868 -0.011 0.000 0.864 306 T HN -0.069 nan 8.240 nan 0.000 0.455 307 V N 1.677 121.471 119.914 -0.200 0.000 2.332 307 V HA -0.196 3.923 4.120 -0.002 0.000 0.248 307 V C 2.882 178.812 176.094 -0.274 0.000 1.055 307 V CA 1.762 63.838 62.300 -0.373 0.000 1.038 307 V CB -1.206 30.151 31.823 -0.777 0.000 0.651 307 V HN 0.547 nan 8.190 nan 0.000 0.450 308 A N -1.163 121.541 122.820 -0.194 0.000 1.898 308 A HA -0.247 4.072 4.320 -0.002 0.000 0.216 308 A C 2.165 179.738 177.584 -0.019 0.000 1.181 308 A CA 1.987 53.965 52.037 -0.098 0.000 0.620 308 A CB -0.730 18.352 19.000 0.136 0.000 0.819 308 A HN 0.613 nan 8.150 nan 0.000 0.442 309 Y N 0.476 120.738 120.300 -0.064 0.000 2.163 309 Y HA -0.149 4.400 4.550 -0.002 0.000 0.288 309 Y C 2.550 178.420 175.900 -0.049 0.000 1.136 309 Y CA 1.806 59.879 58.100 -0.046 0.000 1.147 309 Y CB -0.105 38.341 38.460 -0.024 0.000 0.987 309 Y HN 0.164 nan 8.280 nan 0.000 0.509 310 R N -0.013 120.507 120.500 0.034 0.000 2.096 310 R HA -0.093 4.246 4.340 -0.002 0.000 0.235 310 R C 1.814 178.030 176.300 -0.139 0.000 1.127 310 R CA 1.543 57.609 56.100 -0.055 0.000 0.968 310 R CB -0.622 29.689 30.300 0.018 0.000 0.861 310 R HN 0.413 nan 8.270 nan 0.000 0.440 311 L N -0.624 120.519 121.223 -0.135 0.000 2.693 311 L HA 0.255 4.594 4.340 -0.002 0.000 0.235 311 L C 0.679 177.440 176.870 -0.181 0.000 1.127 311 L CA 0.184 54.927 54.840 -0.162 0.000 0.914 311 L CB 0.355 42.312 42.059 -0.171 0.000 1.193 311 L HN 0.318 nan 8.230 nan 0.000 0.502 312 G N 1.614 110.306 108.800 -0.179 0.000 2.272 312 G HA2 -0.253 3.706 3.960 -0.002 0.000 0.280 312 G HA3 -0.253 3.706 3.960 -0.002 0.000 0.280 312 G C -0.182 174.655 174.900 -0.105 0.000 1.067 312 G CA 0.105 45.116 45.100 -0.149 0.000 0.902 312 G HN 0.245 nan 8.290 nan 0.000 0.500 313 L N -1.502 119.661 121.223 -0.101 0.000 2.313 313 L HA 0.766 5.105 4.340 -0.002 0.000 0.268 313 L C 0.842 177.742 176.870 0.050 0.000 1.010 313 L CA -1.336 53.476 54.840 -0.046 0.000 0.814 313 L CB 1.530 43.497 42.059 -0.154 0.000 1.304 313 L HN 0.100 nan 8.230 nan 0.000 0.441 314 R N 0.766 121.334 120.500 0.114 0.000 2.407 314 R HA 0.433 4.772 4.340 -0.002 0.000 0.303 314 R C -0.784 175.622 176.300 0.178 0.000 0.981 314 R CA -0.728 55.433 56.100 0.101 0.000 0.905 314 R CB 1.950 32.303 30.300 0.088 0.000 1.099 314 R HN 0.395 nan 8.270 nan 0.000 0.459 315 K N 2.176 122.627 120.400 0.086 0.000 2.110 315 K HA 0.153 4.472 4.320 -0.002 0.000 0.263 315 K C 0.482 177.186 176.600 0.174 0.000 0.975 315 K CA -0.557 55.774 56.287 0.074 0.000 0.895 315 K CB 0.988 33.496 32.500 0.015 0.000 1.060 315 K HN 0.294 nan 8.250 nan 0.000 0.448 316 L N 1.996 123.292 121.223 0.122 0.000 2.056 316 L HA 0.010 4.349 4.340 -0.002 0.000 0.207 316 L C 0.776 177.807 176.870 0.269 0.000 1.078 316 L CA 1.421 56.356 54.840 0.158 0.000 0.749 316 L CB -0.577 41.517 42.059 0.058 0.000 0.901 316 L HN 0.653 nan 8.230 nan 0.000 0.433 317 H N -2.934 116.221 119.070 0.142 0.000 3.060 317 H HA 0.132 4.686 4.556 -0.002 0.000 0.330 317 H C -2.362 172.880 175.328 -0.143 0.000 1.305 317 H CA -0.998 54.988 56.048 -0.103 0.000 1.209 317 H CB 1.898 31.582 29.762 -0.131 0.000 1.913 317 H HN -0.312 nan 8.280 nan 0.000 0.534 318 P HA -0.094 nan 4.420 nan 0.000 0.218 318 P C 0.681 177.973 177.300 -0.012 0.000 1.148 318 P CA 1.338 64.302 63.100 -0.226 0.000 0.822 318 P CB 0.398 31.852 31.700 -0.410 0.000 0.784 319 N N -1.863 116.921 118.700 0.140 0.000 2.280 319 N HA 0.053 4.791 4.740 -0.002 0.000 0.192 319 N C -0.176 175.028 175.510 -0.510 0.000 1.109 319 N CA 0.416 53.338 53.050 -0.212 0.000 0.855 319 N CB 0.070 38.485 38.487 -0.121 0.000 0.974 319 N HN 0.014 nan 8.380 nan 0.000 0.482 320 S N 1.510 117.052 115.700 -0.263 0.000 2.404 320 S HA 0.185 4.654 4.470 -0.002 0.000 0.309 320 S C -0.299 174.166 174.600 -0.224 0.000 1.076 320 S CA -0.527 57.507 58.200 -0.276 0.000 1.095 320 S CB 0.227 63.356 63.200 -0.118 0.000 0.972 320 S HN 0.188 nan 8.310 nan 0.000 0.484 321 H N 3.844 122.836 119.070 -0.130 0.000 2.799 321 H HA 0.433 4.988 4.556 -0.002 0.000 0.225 321 H C -0.296 174.925 175.328 -0.178 0.000 1.904 321 H CA -0.167 55.794 56.048 -0.145 0.000 1.344 321 H CB -0.712 29.048 29.762 -0.003 0.000 1.744 321 H HN 0.412 nan 8.280 nan 0.000 0.542 322 L N 1.171 122.231 121.223 -0.272 0.000 2.424 322 L HA 0.445 4.784 4.340 -0.002 0.000 0.258 322 L C -0.974 175.590 176.870 -0.510 0.000 0.995 322 L CA -1.089 53.605 54.840 -0.244 0.000 0.821 322 L CB 2.128 44.139 42.059 -0.079 0.000 1.383 322 L HN 0.147 nan 8.230 nan 0.000 0.410 323 Y N -0.731 119.647 120.300 0.130 0.000 2.602 323 Y HA 0.742 5.291 4.550 -0.002 0.000 0.342 323 Y C 0.115 176.133 175.900 0.197 0.000 1.029 323 Y CA -0.788 57.388 58.100 0.126 0.000 1.080 323 Y CB 2.460 40.948 38.460 0.047 0.000 1.284 323 Y HN 0.409 nan 8.280 nan 0.000 0.485 324 T N 0.826 115.600 114.554 0.368 0.000 2.894 324 T HA 0.724 5.073 4.350 -0.002 0.000 0.309 324 T C -1.491 173.402 174.700 0.323 0.000 1.208 324 T CA -0.509 61.790 62.100 0.331 0.000 1.016 324 T CB 1.052 70.022 68.868 0.170 0.000 1.192 324 T HN 0.927 nan 8.240 nan 0.000 0.491 325 S N 1.972 117.895 115.700 0.372 0.000 2.567 325 S HA 0.483 4.952 4.470 -0.002 0.000 0.270 325 S C 0.183 174.973 174.600 0.317 0.000 1.152 325 S CA -0.611 57.764 58.200 0.292 0.000 0.835 325 S CB 1.721 65.079 63.200 0.264 0.000 1.115 325 S HN 0.633 nan 8.310 nan 0.000 0.459 326 E N 1.106 121.444 120.200 0.231 0.000 2.170 326 E HA 0.365 4.713 4.350 -0.002 0.000 0.191 326 E C 0.718 177.529 176.600 0.353 0.000 0.981 326 E CA 1.162 57.696 56.400 0.223 0.000 0.830 326 E CB -0.041 29.736 29.700 0.128 0.000 0.775 326 E HN 0.916 nan 8.360 nan 0.000 0.470 327 A N -0.190 122.805 122.820 0.292 0.000 2.303 327 A HA 0.343 4.662 4.320 -0.002 0.000 0.317 327 A C -1.060 176.618 177.584 0.156 0.000 1.149 327 A CA -0.517 51.666 52.037 0.244 0.000 0.822 327 A CB 0.104 19.174 19.000 0.117 0.000 1.131 327 A HN 0.268 nan 8.150 nan 0.000 0.493 328 Y N 1.999 122.152 120.300 -0.244 0.000 2.496 328 Y HA 0.276 4.825 4.550 -0.002 0.000 0.334 328 Y C 0.070 175.840 175.900 -0.217 0.000 1.080 328 Y CA 0.260 57.972 58.100 -0.645 0.000 1.355 328 Y CB 0.407 38.429 38.460 -0.729 0.000 1.193 328 Y HN 0.620 nan 8.280 nan 0.000 0.523 329 E N 2.951 122.851 120.200 -0.501 0.000 2.207 329 E HA 0.254 4.603 4.350 -0.002 0.000 0.270 329 E C -0.009 176.262 176.600 -0.549 0.000 0.927 329 E CA -0.074 56.065 56.400 -0.434 0.000 0.799 329 E CB 1.863 31.358 29.700 -0.340 0.000 1.172 329 E HN 0.700 nan 8.360 nan 0.000 0.404 330 S N -0.341 115.137 115.700 -0.370 0.000 2.549 330 S HA 0.152 4.621 4.470 -0.002 0.000 0.225 330 S C 1.401 175.944 174.600 -0.095 0.000 1.039 330 S CA 0.187 58.237 58.200 -0.250 0.000 0.942 330 S CB 0.401 63.474 63.200 -0.212 0.000 0.881 330 S HN 0.420 nan 8.310 nan 0.000 0.503 331 A N 1.015 123.777 122.820 -0.096 0.000 2.252 331 A HA 0.380 4.699 4.320 -0.002 0.000 0.207 331 A C 0.286 177.834 177.584 -0.059 0.000 1.194 331 A CA -0.259 51.739 52.037 -0.065 0.000 0.809 331 A CB -0.840 18.112 19.000 -0.079 0.000 0.814 331 A HN 0.542 nan 8.150 nan 0.000 0.482 332 F N 2.098 121.954 119.950 -0.157 0.000 2.506 332 F HA 0.335 4.861 4.527 -0.002 0.000 0.371 332 F C -2.144 173.619 175.800 -0.063 0.000 1.078 332 F CA -2.324 55.579 58.000 -0.161 0.000 1.195 332 F CB 0.997 39.899 39.000 -0.164 0.000 1.099 332 F HN 0.019 nan 8.300 nan 0.000 0.548 333 P HA 0.417 nan 4.420 nan 0.000 0.273 333 P C -0.125 176.994 177.300 -0.302 0.000 1.531 333 P CA 0.136 63.009 63.100 -0.379 0.000 1.027 333 P CB 0.935 32.382 31.700 -0.421 0.000 1.387 334 G N 3.186 112.085 108.800 0.164 0.000 2.491 334 G HA2 0.074 4.033 3.960 -0.002 0.000 0.183 334 G HA3 0.074 4.033 3.960 -0.002 0.000 0.183 334 G C -1.382 173.698 174.900 0.301 0.000 1.221 334 G CA -0.776 44.505 45.100 0.301 0.000 0.996 334 G HN 0.361 nan 8.290 nan 0.000 0.474 335 R N 0.093 120.759 120.500 0.277 0.000 2.532 335 R HA 0.682 5.021 4.340 -0.002 0.000 0.295 335 R C -1.010 175.213 176.300 -0.128 0.000 0.968 335 R CA -0.430 55.653 56.100 -0.029 0.000 0.916 335 R CB 1.826 32.024 30.300 -0.170 0.000 1.124 335 R HN 0.458 nan 8.270 nan 0.000 0.463 336 T N 2.974 117.338 114.554 -0.316 0.000 2.829 336 T HA 0.565 4.914 4.350 -0.002 0.000 0.280 336 T C -0.857 173.558 174.700 -0.474 0.000 0.999 336 T CA -0.432 61.484 62.100 -0.307 0.000 0.983 336 T CB 0.697 69.533 68.868 -0.052 0.000 0.968 336 T HN 0.253 nan 8.240 nan 0.000 0.446 337 F N 0.616 120.495 119.950 -0.120 0.000 2.593 337 F HA 0.648 5.174 4.527 -0.002 0.000 0.320 337 F C -0.228 175.545 175.800 -0.045 0.000 1.060 337 F CA -1.245 56.719 58.000 -0.059 0.000 0.940 337 F CB 1.547 40.497 39.000 -0.083 0.000 1.268 337 F HN 0.174 nan 8.300 nan 0.000 0.475 338 V N 2.978 122.985 119.914 0.156 0.000 2.427 338 V HA 0.282 4.401 4.120 -0.002 0.000 0.286 338 V C -0.355 175.708 176.094 -0.051 0.000 1.034 338 V CA -0.773 61.502 62.300 -0.042 0.000 0.893 338 V CB 1.540 33.312 31.823 -0.085 0.000 0.982 338 V HN 0.562 nan 8.190 nan 0.000 0.452 339 L N 4.648 125.795 121.223 -0.127 0.000 2.410 339 L HA 0.241 4.580 4.340 -0.002 0.000 0.273 339 L C 1.078 177.890 176.870 -0.097 0.000 1.144 339 L CA 0.983 55.759 54.840 -0.106 0.000 0.863 339 L CB 0.396 42.389 42.059 -0.109 0.000 1.140 339 L HN 0.765 nan 8.230 nan 0.000 0.463 340 E N 2.829 122.983 120.200 -0.076 0.000 2.175 340 E HA 0.167 4.516 4.350 -0.002 0.000 0.195 340 E C -0.293 176.274 176.600 -0.055 0.000 0.934 340 E CA 0.184 56.547 56.400 -0.062 0.000 0.870 340 E CB 0.561 30.233 29.700 -0.047 0.000 0.838 340 E HN 0.579 nan 8.360 nan 0.000 0.474 341 E N 0.340 120.506 120.200 -0.057 0.000 2.383 341 E HA 0.424 4.773 4.350 -0.002 0.000 0.275 341 E C -1.155 175.415 176.600 -0.050 0.000 0.918 341 E CA -0.588 55.784 56.400 -0.046 0.000 0.764 341 E CB 2.904 32.582 29.700 -0.036 0.000 1.252 341 E HN 0.019 nan 8.360 nan 0.000 0.449 342 I N 2.162 122.711 120.570 -0.034 0.000 2.466 342 I HA 0.454 4.623 4.170 -0.002 0.000 0.289 342 I C -1.309 174.805 176.117 -0.005 0.000 1.026 342 I CA -0.726 60.558 61.300 -0.027 0.000 1.078 342 I CB 0.760 38.747 38.000 -0.022 0.000 1.249 342 I HN 0.439 nan 8.210 nan 0.000 0.429 343 I N 9.043 129.619 120.570 0.010 0.000 2.410 343 I HA 0.416 4.585 4.170 -0.002 0.000 0.286 343 I C -2.363 173.802 176.117 0.081 0.000 1.009 343 I CA -2.129 59.194 61.300 0.037 0.000 1.111 343 I CB 1.736 39.762 38.000 0.043 0.000 1.262 343 I HN 0.368 nan 8.210 nan 0.000 0.443 344 P HA -0.015 nan 4.420 nan 0.000 0.267 344 P C -0.746 176.638 177.300 0.140 0.000 1.205 344 P CA 0.072 63.227 63.100 0.091 0.000 0.765 344 P CB 0.246 31.970 31.700 0.039 0.000 0.828 345 F N 4.064 124.048 119.950 0.057 0.000 2.396 345 F HA 0.486 5.012 4.527 -0.002 0.000 0.343 345 F C 0.204 176.022 175.800 0.029 0.000 1.104 345 F CA 0.351 58.401 58.000 0.083 0.000 1.161 345 F CB 0.618 39.739 39.000 0.202 0.000 1.146 345 F HN 0.383 nan 8.300 nan 0.000 0.522 346 S N 2.212 117.308 115.700 -1.008 0.000 2.596 346 S HA 0.302 4.771 4.470 -0.002 0.000 0.270 346 S C 0.283 174.227 174.600 -1.093 0.000 1.155 346 S CA -0.357 57.265 58.200 -0.964 0.000 0.827 346 S CB 1.333 64.296 63.200 -0.396 0.000 1.130 346 S HN 0.544 nan 8.310 nan 0.000 0.467 347 T N 2.251 116.411 114.554 -0.658 0.000 2.699 347 T HA -0.164 4.184 4.350 -0.002 0.000 0.268 347 T C 2.140 176.706 174.700 -0.224 0.000 1.036 347 T CA 2.382 64.278 62.100 -0.340 0.000 1.147 347 T CB -0.871 67.904 68.868 -0.155 0.000 0.862 347 T HN 0.976 nan 8.240 nan 0.000 0.446 348 S N 1.876 117.453 115.700 -0.206 0.000 2.419 348 S HA -0.109 4.360 4.470 -0.002 0.000 0.233 348 S C 2.264 176.805 174.600 -0.099 0.000 1.016 348 S CA 1.157 59.284 58.200 -0.121 0.000 0.974 348 S CB -0.973 62.166 63.200 -0.103 0.000 0.786 348 S HN 0.551 nan 8.310 nan 0.000 0.492 349 V N -0.123 119.706 119.914 -0.142 0.000 2.809 349 V HA 0.078 4.197 4.120 -0.002 0.000 0.256 349 V C 2.171 178.279 176.094 0.023 0.000 1.080 349 V CA 1.038 63.308 62.300 -0.050 0.000 1.102 349 V CB -1.133 30.678 31.823 -0.021 0.000 0.705 349 V HN 0.473 nan 8.190 nan 0.000 0.475 350 L N -0.189 121.063 121.223 0.048 0.000 1.990 350 L HA -0.156 4.183 4.340 -0.002 0.000 0.213 350 L C 2.809 179.716 176.870 0.061 0.000 1.072 350 L CA 2.000 56.909 54.840 0.114 0.000 0.755 350 L CB -0.703 41.440 42.059 0.139 0.000 0.889 350 L HN 0.249 nan 8.230 nan 0.000 0.432 351 K N -0.018 120.400 120.400 0.030 0.000 2.504 351 K HA -0.084 4.235 4.320 -0.002 0.000 0.195 351 K C 1.815 178.423 176.600 0.014 0.000 1.036 351 K CA 0.802 57.101 56.287 0.019 0.000 0.984 351 K CB -0.014 32.491 32.500 0.009 0.000 0.788 351 K HN 0.535 nan 8.250 nan 0.000 0.488 352 Q N 0.030 119.838 119.800 0.014 0.000 2.408 352 Q HA 0.147 4.486 4.340 -0.002 0.000 0.205 352 Q C 1.811 177.820 176.000 0.014 0.000 0.919 352 Q CA 0.041 55.849 55.803 0.009 0.000 0.932 352 Q CB 0.203 28.942 28.738 0.002 0.000 1.058 352 Q HN 0.230 nan 8.270 nan 0.000 0.517 353 L N 0.114 121.352 121.223 0.025 0.000 2.191 353 L HA -0.149 4.189 4.340 -0.002 0.000 0.212 353 L C 2.104 178.979 176.870 0.010 0.000 1.103 353 L CA 1.020 55.872 54.840 0.021 0.000 0.769 353 L CB -0.272 41.806 42.059 0.031 0.000 0.908 353 L HN 0.160 nan 8.230 nan 0.000 0.438 354 R N 0.199 120.705 120.500 0.010 0.000 2.241 354 R HA -0.130 4.209 4.340 -0.002 0.000 0.224 354 R C 2.107 178.409 176.300 0.002 0.000 1.101 354 R CA 0.831 56.934 56.100 0.005 0.000 0.995 354 R CB -0.096 30.208 30.300 0.006 0.000 0.870 354 R HN 0.380 nan 8.270 nan 0.000 0.463 355 K N -0.177 120.224 120.400 0.002 0.000 2.217 355 K HA -0.053 4.266 4.320 -0.002 0.000 0.202 355 K C 1.791 178.389 176.600 -0.003 0.000 1.051 355 K CA 0.839 57.126 56.287 -0.001 0.000 0.952 355 K CB 0.086 32.586 32.500 -0.001 0.000 0.736 355 K HN 0.030 nan 8.250 nan 0.000 0.453 356 V N 0.569 120.481 119.914 -0.004 0.000 3.354 356 V HA 0.064 4.183 4.120 -0.002 0.000 0.258 356 V C 0.050 176.138 176.094 -0.011 0.000 1.159 356 V CA 0.344 62.639 62.300 -0.008 0.000 1.125 356 V CB 0.862 32.680 31.823 -0.009 0.000 0.774 356 V HN 0.031 nan 8.190 nan 0.000 0.464 357 V N -0.023 119.885 119.914 -0.009 0.000 3.023 357 V HA 0.430 4.549 4.120 -0.002 0.000 0.294 357 V C -2.028 174.063 176.094 -0.005 0.000 1.324 357 V CA -0.851 61.444 62.300 -0.009 0.000 0.979 357 V CB 2.462 34.276 31.823 -0.015 0.000 1.093 357 V HN 0.131 nan 8.190 nan 0.000 0.434 358 P HA 0.028 nan 4.420 nan 0.000 0.222 358 P C -0.229 177.071 177.300 0.000 0.000 1.153 358 P CA 0.804 63.904 63.100 -0.001 0.000 0.798 358 P CB 0.186 31.887 31.700 0.001 0.000 0.796 359 Q N -1.972 117.828 119.800 -0.001 0.000 2.647 359 Q HA 0.730 5.069 4.340 -0.002 0.000 0.283 359 Q C -2.069 173.930 176.000 -0.002 0.000 0.943 359 Q CA -1.205 54.598 55.803 0.000 0.000 0.813 359 Q CB 1.469 30.209 28.738 0.004 0.000 1.477 359 Q HN -0.037 nan 8.270 nan 0.000 0.393 360 A N 0.816 123.634 122.820 -0.004 0.000 2.599 360 A HA 0.696 5.015 4.320 -0.002 0.000 0.294 360 A C -1.112 176.469 177.584 -0.006 0.000 1.055 360 A CA -0.626 51.407 52.037 -0.007 0.000 0.683 360 A CB 1.828 20.813 19.000 -0.026 0.000 1.278 360 A HN 0.590 nan 8.150 nan 0.000 0.412 361 S N 0.012 115.712 115.700 0.001 0.000 2.592 361 S HA 0.611 5.080 4.470 -0.002 0.000 0.271 361 S C -0.154 174.427 174.600 -0.032 0.000 1.326 361 S CA 0.049 58.251 58.200 0.002 0.000 1.024 361 S CB 0.230 63.450 63.200 0.033 0.000 0.921 361 S HN 0.462 nan 8.310 nan 0.000 0.527 362 I N 1.719 122.266 120.570 -0.039 0.000 2.498 362 I HA 0.386 4.555 4.170 -0.002 0.000 0.290 362 I C -0.212 175.857 176.117 -0.081 0.000 1.032 362 I CA -0.193 61.058 61.300 -0.081 0.000 1.073 362 I CB 2.114 40.068 38.000 -0.076 0.000 1.251 362 I HN 0.464 nan 8.210 nan 0.000 0.426 363 S N 3.539 119.159 115.700 -0.133 0.000 2.599 363 S HA 0.674 5.143 4.470 -0.002 0.000 0.287 363 S C -1.276 173.210 174.600 -0.190 0.000 1.105 363 S CA -0.522 57.609 58.200 -0.115 0.000 0.899 363 S CB 2.122 65.272 63.200 -0.084 0.000 1.100 363 S HN 0.611 nan 8.310 nan 0.000 0.482 364 C N 2.065 121.282 119.300 -0.138 0.000 2.609 364 C HA 0.695 5.154 4.460 -0.002 0.000 0.313 364 C C -0.736 174.200 174.990 -0.091 0.000 1.175 364 C CA -0.918 58.001 59.018 -0.166 0.000 1.434 364 C CB 1.216 28.902 27.740 -0.089 0.000 2.005 364 C HN 0.727 nan 8.230 nan 0.000 0.471 365 R N 3.063 123.499 120.500 -0.107 0.000 2.576 365 R HA 0.290 4.629 4.340 -0.002 0.000 0.283 365 R C -0.656 175.576 176.300 -0.113 0.000 1.493 365 R CA -0.300 55.745 56.100 -0.092 0.000 1.170 365 R CB 0.827 31.077 30.300 -0.083 0.000 1.189 365 R HN 0.936 nan 8.270 nan 0.000 0.542 366 N N 1.883 120.521 118.700 -0.104 0.000 2.556 366 N HA -0.237 4.502 4.740 -0.002 0.000 0.276 366 N C -1.846 173.661 175.510 -0.004 0.000 1.259 366 N CA 0.586 53.561 53.050 -0.126 0.000 0.654 366 N CB -0.813 37.523 38.487 -0.251 0.000 0.889 366 N HN 0.542 nan 8.380 nan 0.000 0.547 367 F N 3.503 123.333 119.950 -0.200 0.000 2.665 367 F HA 0.553 5.079 4.527 -0.002 0.000 0.308 367 F C -1.809 173.883 175.800 -0.180 0.000 1.112 367 F CA -1.321 56.547 58.000 -0.219 0.000 0.972 367 F CB 1.343 40.191 39.000 -0.253 0.000 1.295 367 F HN 0.078 nan 8.300 nan 0.000 0.440 368 P HA 0.100 nan 4.420 nan 0.000 0.236 368 P C -0.306 176.849 177.300 -0.242 0.000 1.177 368 P CA 0.905 63.766 63.100 -0.398 0.000 0.773 368 P CB 0.809 32.265 31.700 -0.407 0.000 0.878 369 L N 0.016 121.119 121.223 -0.200 0.000 2.330 369 L HA 0.337 4.676 4.340 -0.002 0.000 0.271 369 L C 0.933 177.868 176.870 0.108 0.000 1.013 369 L CA -1.001 53.851 54.840 0.020 0.000 0.816 369 L CB 1.735 43.851 42.059 0.095 0.000 1.287 369 L HN -0.114 nan 8.230 nan 0.000 0.435 370 S N 0.668 116.402 115.700 0.057 0.000 2.645 370 S HA 0.323 4.792 4.470 -0.002 0.000 0.266 370 S C -2.053 172.568 174.600 0.035 0.000 1.258 370 S CA -1.071 57.155 58.200 0.043 0.000 0.990 370 S CB 1.093 64.308 63.200 0.025 0.000 0.967 370 S HN 0.391 nan 8.310 nan 0.000 0.556 371 P HA -0.064 nan 4.420 nan 0.000 0.216 371 P C 1.472 178.771 177.300 -0.002 0.000 1.150 371 P CA 0.506 63.595 63.100 -0.018 0.000 0.837 371 P CB -0.059 31.628 31.700 -0.022 0.000 0.786 372 I N -0.067 120.509 120.570 0.010 0.000 2.315 372 I HA -0.181 3.987 4.170 -0.002 0.000 0.248 372 I C 1.880 178.010 176.117 0.021 0.000 1.117 372 I CA 1.557 62.865 61.300 0.014 0.000 1.404 372 I CB -0.778 37.231 38.000 0.015 0.000 1.071 372 I HN -0.085 nan 8.210 nan 0.000 0.419 373 E N -0.290 119.927 120.200 0.029 0.000 2.051 373 E HA -0.243 4.106 4.350 -0.002 0.000 0.192 373 E C 2.088 178.721 176.600 0.055 0.000 0.991 373 E CA 1.307 57.731 56.400 0.040 0.000 0.799 373 E CB -0.352 29.374 29.700 0.044 0.000 0.748 373 E HN 0.345 nan 8.360 nan 0.000 0.449 374 L N 1.562 122.819 121.223 0.057 0.000 2.012 374 L HA -0.223 4.116 4.340 -0.002 0.000 0.210 374 L C 2.354 179.246 176.870 0.037 0.000 1.073 374 L CA 1.837 56.713 54.840 0.059 0.000 0.748 374 L CB -0.453 41.606 42.059 0.001 0.000 0.891 374 L HN -0.036 nan 8.230 nan 0.000 0.431 375 R N -1.075 119.435 120.500 0.016 0.000 2.070 375 R HA -0.189 4.150 4.340 -0.002 0.000 0.233 375 R C 2.291 178.605 176.300 0.022 0.000 1.137 375 R CA 2.001 58.108 56.100 0.013 0.000 0.945 375 R CB -0.242 30.061 30.300 0.006 0.000 0.845 375 R HN 0.552 nan 8.270 nan 0.000 0.430 376 Q N -0.439 119.377 119.800 0.026 0.000 2.119 376 Q HA -0.121 4.218 4.340 -0.002 0.000 0.201 376 Q C 2.180 178.200 176.000 0.032 0.000 0.972 376 Q CA 1.364 57.182 55.803 0.026 0.000 0.847 376 Q CB 0.057 28.809 28.738 0.023 0.000 0.903 376 Q HN 0.362 nan 8.270 nan 0.000 0.433 377 R N 0.241 120.768 120.500 0.046 0.000 2.148 377 R HA -0.036 4.303 4.340 -0.002 0.000 0.223 377 R C 2.353 178.686 176.300 0.055 0.000 1.088 377 R CA 1.386 57.518 56.100 0.055 0.000 0.985 377 R CB 0.027 30.375 30.300 0.079 0.000 0.880 377 R HN 0.195 nan 8.270 nan 0.000 0.451 378 S N 0.009 115.742 115.700 0.056 0.000 2.524 378 S HA 0.108 4.577 4.470 -0.002 0.000 0.216 378 S C 0.075 174.692 174.600 0.029 0.000 0.987 378 S CA -0.379 57.849 58.200 0.047 0.000 0.909 378 S CB 0.120 63.350 63.200 0.051 0.000 0.781 378 S HN 0.154 nan 8.310 nan 0.000 0.521 382 D N 0.157 120.561 120.400 0.007 0.000 2.411 382 D HA 0.645 5.284 4.640 -0.002 0.000 0.251 382 D C 0.902 177.208 176.300 0.010 0.000 1.201 382 D CA 1.624 55.628 54.000 0.008 0.000 0.996 382 D CB 1.370 42.176 40.800 0.010 0.000 1.101 382 D HN 2.010 nan 8.370 nan 0.000 0.504 383 G N -1.198 107.610 108.800 0.014 0.000 2.685 383 G HA2 0.453 4.412 3.960 -0.002 0.000 0.387 383 G HA3 0.453 4.412 3.960 -0.002 0.000 0.387 383 G C 0.322 175.232 174.900 0.017 0.000 1.324 383 G CA -0.176 44.934 45.100 0.016 0.000 0.878 383 G HN 1.488 nan 8.290 nan 0.000 0.527 384 G N -1.645 107.166 108.800 0.018 0.000 2.725 384 G HA2 0.228 4.187 3.960 -0.002 0.000 0.220 384 G HA3 0.228 4.187 3.960 -0.002 0.000 0.220 384 G C 0.338 175.254 174.900 0.028 0.000 1.357 384 G CA 0.884 45.995 45.100 0.019 0.000 0.866 384 G HN 1.472 nan 8.290 nan 0.000 0.548 385 E N 0.090 120.307 120.200 0.030 0.000 2.489 385 E HA 0.111 4.460 4.350 -0.002 0.000 0.204 385 E C 0.917 177.553 176.600 0.061 0.000 1.006 385 E CA 0.425 56.851 56.400 0.043 0.000 0.936 385 E CB 0.353 30.073 29.700 0.034 0.000 1.002 385 E HN 0.399 nan 8.360 nan 0.000 0.488 386 K N 0.991 121.417 120.400 0.044 0.000 2.095 386 K HA 0.447 4.766 4.320 -0.002 0.000 0.252 386 K C 0.066 176.683 176.600 0.028 0.000 0.977 386 K CA -0.273 56.038 56.287 0.039 0.000 0.900 386 K CB 1.275 33.779 32.500 0.006 0.000 1.060 386 K HN -0.221 nan 8.250 nan 0.000 0.449 387 T N 1.370 115.916 114.554 -0.013 0.000 2.861 387 T HA 0.486 4.835 4.350 -0.002 0.000 0.287 387 T C 0.145 174.744 174.700 -0.168 0.000 1.003 387 T CA -0.628 61.419 62.100 -0.088 0.000 0.977 387 T CB 1.278 70.060 68.868 -0.144 0.000 0.996 387 T HN 0.253 nan 8.240 nan 0.000 0.448 391 T N -0.385 113.989 114.554 -0.301 0.000 2.665 391 T HA 0.846 5.195 4.350 -0.002 0.000 0.303 391 T C -0.480 174.251 174.700 0.052 0.000 1.334 391 T CA 0.201 62.264 62.100 -0.061 0.000 1.011 391 T CB 1.644 70.435 68.868 -0.127 0.000 1.573 391 T HN 0.774 nan 8.240 nan 0.000 0.492 395 D N 0.057 120.504 120.400 0.079 0.000 2.328 395 D HA 0.376 5.015 4.640 -0.002 0.000 0.226 395 D C 1.264 177.599 176.300 0.058 0.000 1.066 395 D CA 1.154 55.186 54.000 0.052 0.000 0.861 395 D CB -0.144 40.678 40.800 0.037 0.000 0.912 395 D HN 1.477 nan 8.370 nan 0.000 0.521 396 G N 0.184 109.037 108.800 0.089 0.000 2.175 396 G HA2 -0.304 3.655 3.960 -0.002 0.000 0.244 396 G HA3 -0.304 3.655 3.960 -0.002 0.000 0.244 396 G C 0.126 175.026 174.900 -0.000 0.000 0.982 396 G CA -0.041 45.078 45.100 0.032 0.000 0.641 396 G HN 0.439 nan 8.290 nan 0.000 0.527 397 K N 1.215 121.630 120.400 0.024 0.000 2.379 397 K HA 0.328 4.647 4.320 -0.002 0.000 0.284 397 K C 0.312 176.941 176.600 0.048 0.000 1.044 397 K CA -0.131 56.176 56.287 0.034 0.000 0.974 397 K CB 0.599 33.123 32.500 0.041 0.000 0.962 397 K HN 0.002 nan 8.250 nan 0.000 0.474 398 K N 2.453 122.903 120.400 0.082 0.000 2.249 398 K HA 0.279 4.598 4.320 -0.002 0.000 0.280 398 K C -0.006 176.745 176.600 0.251 0.000 1.033 398 K CA -0.424 55.957 56.287 0.156 0.000 0.946 398 K CB 1.241 33.825 32.500 0.141 0.000 1.005 398 K HN 0.478 nan 8.250 nan 0.000 0.469 399 V N -0.399 119.662 119.914 0.244 0.000 3.114 399 V HA 0.591 4.710 4.120 -0.002 0.000 0.308 399 V C -0.790 175.339 176.094 0.059 0.000 1.168 399 V CA -1.272 61.130 62.300 0.169 0.000 1.015 399 V CB 1.967 33.827 31.823 0.062 0.000 1.050 399 V HN 0.570 nan 8.190 nan 0.000 0.433 400 L N 2.686 123.922 121.223 0.022 0.000 2.322 400 L HA 0.639 4.978 4.340 -0.002 0.000 0.281 400 L C -0.776 176.026 176.870 -0.113 0.000 1.014 400 L CA -0.536 54.223 54.840 -0.134 0.000 0.815 400 L CB 1.762 43.784 42.059 -0.062 0.000 1.247 400 L HN 0.536 nan 8.230 nan 0.000 0.421 401 L N 4.169 125.283 121.223 -0.181 0.000 2.307 401 L HA 0.468 4.807 4.340 -0.002 0.000 0.284 401 L C -0.606 176.158 176.870 -0.177 0.000 1.023 401 L CA -0.725 54.018 54.840 -0.162 0.000 0.810 401 L CB 1.898 43.842 42.059 -0.192 0.000 1.231 401 L HN 0.379 nan 8.230 nan 0.000 0.423 402 L N 4.986 126.131 121.223 -0.130 0.000 2.257 402 L HA 0.541 4.880 4.340 -0.002 0.000 0.290 402 L C -0.783 176.014 176.870 -0.122 0.000 1.044 402 L CA 0.216 54.986 54.840 -0.117 0.000 0.810 402 L CB 0.703 42.718 42.059 -0.073 0.000 1.193 402 L HN 0.436 nan 8.230 nan 0.000 0.425 403 L N 5.541 126.676 121.223 -0.145 0.000 2.370 403 L HA 0.693 5.032 4.340 -0.002 0.000 0.266 403 L C -0.370 176.519 176.870 0.032 0.000 1.002 403 L CA -0.932 53.839 54.840 -0.115 0.000 0.818 403 L CB 2.052 43.855 42.059 -0.426 0.000 1.325 403 L HN 0.648 nan 8.230 nan 0.000 0.418 404 R N 0.664 121.237 120.500 0.123 0.000 2.832 404 R HA 0.593 4.932 4.340 -0.002 0.000 0.271 404 R C -1.059 175.391 176.300 0.249 0.000 0.996 404 R CA -1.082 55.114 56.100 0.161 0.000 0.977 404 R CB 1.539 31.879 30.300 0.066 0.000 1.168 404 R HN 0.360 nan 8.270 nan 0.000 0.482 405 K N 0.762 121.256 120.400 0.156 0.000 2.485 405 K HA 0.034 4.353 4.320 -0.002 0.000 0.277 405 K C 0.881 177.482 176.600 0.002 0.000 0.990 405 K CA 0.531 56.814 56.287 -0.006 0.000 0.994 405 K CB 0.774 33.250 32.500 -0.041 0.000 0.906 405 K HN 0.763 nan 8.250 nan 0.000 0.488 406 A N 2.251 125.055 122.820 -0.026 0.000 2.014 406 A HA -0.018 4.301 4.320 -0.002 0.000 0.218 406 A C 1.055 178.635 177.584 -0.007 0.000 1.163 406 A CA 1.705 53.768 52.037 0.042 0.000 0.652 406 A CB -0.338 18.761 19.000 0.166 0.000 0.808 406 A HN 0.804 nan 8.150 nan 0.000 0.449 407 E N 0.000 120.198 120.200 -0.003 0.000 2.725 407 E HA 0.000 4.349 4.350 -0.002 0.000 0.291 407 E CA 0.000 56.397 56.400 -0.005 0.000 0.976 407 E CB 0.000 29.717 29.700 0.028 0.000 0.812 407 E HN 0.000 nan 8.360 nan 0.000 0.440