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 2uxh_1_A DATA FIRST_RESID 5 DATA SEQUENCE TKEEAQETRA QIIEAAERAF YKRGVARTTL ADIAELAGVT RGAIYWHFNN DATA SEQUENCE KAELVQALLD SLHETHDHLA RASESEDEVD PLGCMRKLLL QVFNELVLDA DATA SEQUENCE RTRRINEILH HKCEFTDDMC EIRQQRQSAV LDCHKGITLA LANAVRRGQL DATA SEQUENCE PGELDAERAA VAMFAYVDGL IRRWLLLPDS VDLLGDVEKW VDTGLDMLRL DATA SEQUENCE SPALRK 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 5 T HA 0.000 nan 4.350 nan 0.000 0.228 5 T C 0.000 174.701 174.700 0.002 0.000 1.109 5 T CA 0.000 62.091 62.100 -0.015 0.000 1.349 5 T CB 0.000 68.867 68.868 -0.002 0.000 0.612 6 K N 0.764 121.176 120.400 0.019 0.000 2.052 6 K HA -0.166 4.159 4.320 0.008 0.000 0.215 6 K C 2.092 178.720 176.600 0.047 0.000 1.053 6 K CA 2.714 59.028 56.287 0.044 0.000 0.934 6 K CB -0.180 32.345 32.500 0.042 0.000 0.717 6 K HN 0.620 nan 8.250 nan 0.000 0.450 7 E N -0.122 120.097 120.200 0.032 0.000 2.130 7 E HA -0.269 4.086 4.350 0.008 0.000 0.196 7 E C 2.074 178.695 176.600 0.036 0.000 0.998 7 E CA 1.489 57.908 56.400 0.031 0.000 0.806 7 E CB -0.034 29.678 29.700 0.019 0.000 0.738 7 E HN 0.448 nan 8.360 nan 0.000 0.459 8 E N 0.025 120.241 120.200 0.027 0.000 2.112 8 E HA -0.072 4.283 4.350 0.008 0.000 0.190 8 E C 2.037 178.670 176.600 0.054 0.000 0.979 8 E CA 0.597 57.012 56.400 0.024 0.000 0.814 8 E CB 0.023 29.723 29.700 -0.001 0.000 0.762 8 E HN 0.197 nan 8.360 nan 0.000 0.460 9 A N 0.567 123.429 122.820 0.071 0.000 1.948 9 A HA -0.281 4.043 4.320 0.008 0.000 0.220 9 A C 2.261 179.993 177.584 0.247 0.000 1.177 9 A CA 2.434 54.580 52.037 0.183 0.000 0.636 9 A CB -1.056 18.056 19.000 0.187 0.000 0.815 9 A HN 0.406 nan 8.150 nan 0.000 0.449 10 Q N -2.027 117.863 119.800 0.150 0.000 2.319 10 Q HA 0.379 4.724 4.340 0.008 0.000 0.202 10 Q C 1.579 177.631 176.000 0.087 0.000 0.896 10 Q CA 1.456 57.339 55.803 0.133 0.000 0.942 10 Q CB -1.072 27.725 28.738 0.099 0.000 1.083 10 Q HN 0.964 nan 8.270 nan 0.000 0.510 11 E N 0.159 120.399 120.200 0.068 0.000 2.140 11 E HA -0.087 4.267 4.350 0.008 0.000 0.191 11 E C 2.192 178.802 176.600 0.017 0.000 0.973 11 E CA 1.648 58.069 56.400 0.036 0.000 0.829 11 E CB -0.624 29.091 29.700 0.024 0.000 0.781 11 E HN 0.836 nan 8.360 nan 0.000 0.466 12 T N -1.825 112.739 114.554 0.016 0.000 3.043 12 T HA -0.020 4.334 4.350 0.008 0.000 0.263 12 T C 2.112 176.715 174.700 -0.163 0.000 1.094 12 T CA 1.058 63.128 62.100 -0.051 0.000 1.127 12 T CB 0.008 68.856 68.868 -0.033 0.000 0.905 12 T HN 0.349 nan 8.240 nan 0.000 0.490 13 R N 0.978 121.394 120.500 -0.140 0.000 2.073 13 R HA 0.046 4.391 4.340 0.008 0.000 0.234 13 R C 2.684 179.002 176.300 0.030 0.000 1.134 13 R CA 1.490 57.521 56.100 -0.115 0.000 0.952 13 R CB -0.831 29.536 30.300 0.111 0.000 0.850 13 R HN 0.477 nan 8.270 nan 0.000 0.433 14 A N 0.633 123.471 122.820 0.031 0.000 1.933 14 A HA -0.209 4.116 4.320 0.008 0.000 0.218 14 A C 2.044 179.625 177.584 -0.006 0.000 1.175 14 A CA 1.496 53.548 52.037 0.025 0.000 0.628 14 A CB -0.434 18.579 19.000 0.022 0.000 0.814 14 A HN 0.523 nan 8.150 nan 0.000 0.444 15 Q N -0.716 119.070 119.800 -0.024 0.000 2.119 15 Q HA -0.061 4.284 4.340 0.008 0.000 0.201 15 Q C 1.961 177.925 176.000 -0.060 0.000 0.972 15 Q CA 1.331 57.109 55.803 -0.042 0.000 0.847 15 Q CB -0.257 28.455 28.738 -0.043 0.000 0.903 15 Q HN 0.748 nan 8.270 nan 0.000 0.433 16 I N 0.362 120.895 120.570 -0.062 0.000 2.110 16 I HA -0.287 3.887 4.170 0.008 0.000 0.236 16 I C 2.143 178.191 176.117 -0.114 0.000 1.068 16 I CA 1.106 62.364 61.300 -0.069 0.000 1.333 16 I CB -0.205 37.802 38.000 0.013 0.000 1.054 16 I HN 0.166 nan 8.210 nan 0.000 0.402 17 I N 0.524 121.054 120.570 -0.068 0.000 2.236 17 I HA -0.334 3.841 4.170 0.008 0.000 0.249 17 I C 2.437 178.483 176.117 -0.117 0.000 1.102 17 I CA 1.318 62.550 61.300 -0.114 0.000 1.365 17 I CB -0.313 37.684 38.000 -0.005 0.000 1.051 17 I HN 0.296 nan 8.210 nan 0.000 0.420 18 E N 0.438 120.588 120.200 -0.083 0.000 2.152 18 E HA -0.076 4.278 4.350 0.008 0.000 0.192 18 E C 2.244 178.780 176.600 -0.107 0.000 0.983 18 E CA 1.229 57.581 56.400 -0.080 0.000 0.818 18 E CB -0.259 29.410 29.700 -0.053 0.000 0.758 18 E HN 0.490 nan 8.360 nan 0.000 0.467 19 A N 0.786 123.531 122.820 -0.125 0.000 2.066 19 A HA 0.061 4.386 4.320 0.008 0.000 0.218 19 A C 2.278 179.722 177.584 -0.234 0.000 1.157 19 A CA 1.458 53.410 52.037 -0.143 0.000 0.670 19 A CB -0.285 18.641 19.000 -0.124 0.000 0.804 19 A HN 0.229 nan 8.150 nan 0.000 0.453 20 A N -0.064 122.559 122.820 -0.329 0.000 1.855 20 A HA -0.148 4.177 4.320 0.008 0.000 0.215 20 A C 2.019 179.258 177.584 -0.575 0.000 1.191 20 A CA 1.594 53.248 52.037 -0.639 0.000 0.613 20 A CB -0.583 18.029 19.000 -0.646 0.000 0.829 20 A HN 0.611 nan 8.150 nan 0.000 0.442 21 E N -0.170 119.885 120.200 -0.242 0.000 2.065 21 E HA -0.316 4.038 4.350 0.008 0.000 0.201 21 E C 2.445 179.048 176.600 0.006 0.000 1.016 21 E CA 2.303 58.675 56.400 -0.047 0.000 0.818 21 E CB -0.246 29.433 29.700 -0.034 0.000 0.749 21 E HN 0.523 nan 8.360 nan 0.000 0.453 22 R N 0.320 120.789 120.500 -0.052 0.000 2.096 22 R HA 0.022 4.367 4.340 0.008 0.000 0.235 22 R C 2.307 178.636 176.300 0.049 0.000 1.127 22 R CA 1.785 57.884 56.100 -0.002 0.000 0.968 22 R CB -1.340 28.935 30.300 -0.041 0.000 0.861 22 R HN 0.410 nan 8.270 nan 0.000 0.440 23 A N -0.149 122.641 122.820 -0.050 0.000 1.874 23 A HA 0.174 4.499 4.320 0.008 0.000 0.214 23 A C 2.344 180.001 177.584 0.122 0.000 1.189 23 A CA 1.149 53.172 52.037 -0.023 0.000 0.615 23 A CB -0.392 18.528 19.000 -0.135 0.000 0.830 23 A HN 0.559 nan 8.150 nan 0.000 0.443 24 F N -2.175 117.803 119.950 0.047 0.000 2.171 24 F HA -0.211 4.317 4.527 0.002 0.000 0.300 24 F C 2.321 178.162 175.800 0.067 0.000 1.090 24 F CA 1.300 59.325 58.000 0.042 0.000 1.293 24 F CB -0.317 38.704 39.000 0.034 0.000 1.013 24 F HN 0.391 nan 8.300 nan 0.000 0.486 25 Y N 1.115 121.523 120.300 0.180 0.000 2.181 25 Y HA -0.218 4.337 4.550 0.007 0.000 0.288 25 Y C 2.458 178.399 175.900 0.069 0.000 1.146 25 Y CA 1.534 59.696 58.100 0.103 0.000 1.164 25 Y CB -0.144 38.355 38.460 0.066 0.000 0.982 25 Y HN -0.253 nan 8.280 nan 0.000 0.515 26 K N 0.425 120.936 120.400 0.185 0.000 2.076 26 K HA -0.015 4.310 4.320 0.008 0.000 0.204 26 K C 2.239 178.853 176.600 0.022 0.000 1.051 26 K CA 1.690 58.032 56.287 0.092 0.000 0.949 26 K CB -0.114 32.450 32.500 0.108 0.000 0.726 26 K HN 0.337 nan 8.250 nan 0.000 0.443 27 R N 0.203 120.738 120.500 0.057 0.000 2.446 27 R HA 0.287 4.631 4.340 0.008 0.000 0.254 27 R C 0.760 177.087 176.300 0.045 0.000 0.918 27 R CA 0.952 57.080 56.100 0.046 0.000 1.069 27 R CB -0.559 29.780 30.300 0.065 0.000 1.194 27 R HN 0.411 nan 8.270 nan 0.000 0.534 28 G N -0.808 108.029 108.800 0.063 0.000 2.755 28 G HA2 -0.141 3.824 3.960 0.008 0.000 0.686 28 G HA3 -0.141 3.824 3.960 0.008 0.000 0.686 28 G C 0.944 175.856 174.900 0.019 0.000 1.427 28 G CA -0.194 44.918 45.100 0.019 0.000 0.873 28 G HN 0.673 nan 8.290 nan 0.000 0.580 29 V N 1.574 121.381 119.914 -0.178 0.000 2.343 29 V HA -0.106 4.018 4.120 0.008 0.000 0.247 29 V C 3.393 179.393 176.094 -0.158 0.000 1.051 29 V CA 3.345 65.393 62.300 -0.421 0.000 1.036 29 V CB -1.319 30.118 31.823 -0.643 0.000 0.654 29 V HN 1.769 nan 8.190 nan 0.000 0.451 30 A N 0.343 123.109 122.820 -0.090 0.000 1.892 30 A HA -0.241 4.083 4.320 0.008 0.000 0.218 30 A C 2.161 179.748 177.584 0.005 0.000 1.188 30 A CA 2.039 54.054 52.037 -0.036 0.000 0.631 30 A CB -0.386 18.597 19.000 -0.029 0.000 0.822 30 A HN 0.583 nan 8.150 nan 0.000 0.447 31 R N -0.688 119.826 120.500 0.024 0.000 2.609 31 R HA 0.204 4.548 4.340 0.008 0.000 0.326 31 R C -0.864 175.482 176.300 0.077 0.000 1.090 31 R CA 0.048 56.174 56.100 0.043 0.000 1.072 31 R CB 0.468 30.785 30.300 0.029 0.000 1.330 31 R HN 0.268 nan 8.270 nan 0.000 0.572 32 T N 0.049 114.677 114.554 0.123 0.000 2.786 32 T HA 0.223 4.578 4.350 0.008 0.000 0.283 32 T C -0.198 174.616 174.700 0.190 0.000 0.992 32 T CA -0.310 61.899 62.100 0.180 0.000 0.954 32 T CB 2.130 71.205 68.868 0.346 0.000 0.934 32 T HN -0.041 nan 8.240 nan 0.000 0.440 33 T N 1.754 116.387 114.554 0.133 0.000 2.937 33 T HA 0.460 4.814 4.350 0.008 0.000 0.283 33 T C 1.287 176.053 174.700 0.109 0.000 1.012 33 T CA -0.826 61.354 62.100 0.134 0.000 0.997 33 T CB 0.592 69.529 68.868 0.115 0.000 1.136 33 T HN 0.269 nan 8.240 nan 0.000 0.551 34 L N 2.073 123.369 121.223 0.122 0.000 2.131 34 L HA 0.131 4.475 4.340 0.008 0.000 0.210 34 L C 2.905 179.771 176.870 -0.007 0.000 1.092 34 L CA 1.943 56.812 54.840 0.048 0.000 0.759 34 L CB -1.165 40.940 42.059 0.076 0.000 0.903 34 L HN 0.846 nan 8.230 nan 0.000 0.435 35 A N -0.421 122.436 122.820 0.062 0.000 1.917 35 A HA -0.325 3.999 4.320 0.008 0.000 0.219 35 A C 2.165 179.755 177.584 0.010 0.000 1.182 35 A CA 2.354 54.419 52.037 0.046 0.000 0.633 35 A CB -0.729 18.321 19.000 0.084 0.000 0.819 35 A HN 0.451 nan 8.150 nan 0.000 0.448 36 D N -0.823 119.585 120.400 0.013 0.000 2.249 36 D HA 0.018 4.663 4.640 0.008 0.000 0.205 36 D C 1.695 177.971 176.300 -0.041 0.000 0.962 36 D CA 0.680 54.678 54.000 -0.003 0.000 0.860 36 D CB -0.181 40.629 40.800 0.016 0.000 0.955 36 D HN 0.485 nan 8.370 nan 0.000 0.505 37 I N 0.307 120.835 120.570 -0.070 0.000 2.315 37 I HA -0.165 4.010 4.170 0.008 0.000 0.248 37 I C 2.423 178.478 176.117 -0.102 0.000 1.117 37 I CA 0.789 62.012 61.300 -0.128 0.000 1.404 37 I CB -0.257 37.626 38.000 -0.194 0.000 1.071 37 I HN 0.005 nan 8.210 nan 0.000 0.419 38 A N 0.902 123.672 122.820 -0.085 0.000 1.865 38 A HA -0.303 4.021 4.320 0.008 0.000 0.217 38 A C 2.233 179.787 177.584 -0.051 0.000 1.191 38 A CA 2.351 54.345 52.037 -0.073 0.000 0.623 38 A CB -0.658 18.296 19.000 -0.077 0.000 0.826 38 A HN 0.430 nan 8.150 nan 0.000 0.444 39 E N -0.044 120.134 120.200 -0.037 0.000 2.077 39 E HA -0.092 4.262 4.350 0.008 0.000 0.193 39 E C 2.064 178.645 176.600 -0.032 0.000 0.989 39 E CA 1.930 58.314 56.400 -0.026 0.000 0.800 39 E CB -0.741 28.951 29.700 -0.014 0.000 0.746 39 E HN 0.531 nan 8.360 nan 0.000 0.452 40 L N 0.649 121.847 121.223 -0.042 0.000 2.083 40 L HA 0.122 4.467 4.340 0.008 0.000 0.209 40 L C 2.668 179.508 176.870 -0.049 0.000 1.083 40 L CA 2.555 57.368 54.840 -0.045 0.000 0.752 40 L CB -2.067 39.957 42.059 -0.058 0.000 0.899 40 L HN 0.437 nan 8.230 nan 0.000 0.433 41 A N -1.627 121.157 122.820 -0.060 0.000 2.014 41 A HA 0.322 4.647 4.320 0.008 0.000 0.218 41 A C 2.539 180.097 177.584 -0.042 0.000 1.163 41 A CA 1.650 53.652 52.037 -0.058 0.000 0.652 41 A CB -0.732 18.225 19.000 -0.071 0.000 0.808 41 A HN 2.204 nan 8.150 nan 0.000 0.449 42 G N -1.560 107.218 108.800 -0.036 0.000 2.199 42 G HA2 -0.234 3.731 3.960 0.008 0.000 0.254 42 G HA3 -0.234 3.731 3.960 0.008 0.000 0.254 42 G C 0.693 175.578 174.900 -0.024 0.000 0.982 42 G CA 0.842 45.926 45.100 -0.026 0.000 0.632 42 G HN 1.643 nan 8.290 nan 0.000 0.529 43 V N -0.670 119.225 119.914 -0.031 0.000 3.697 43 V HA 0.790 4.915 4.120 0.008 0.000 0.285 43 V C 1.220 177.303 176.094 -0.020 0.000 1.041 43 V CA 0.645 62.930 62.300 -0.025 0.000 1.045 43 V CB 0.528 32.331 31.823 -0.032 0.000 1.227 43 V HN 1.340 nan 8.190 nan 0.000 0.448 44 T N -1.618 112.930 114.554 -0.010 0.000 2.862 44 T HA 0.407 4.761 4.350 0.008 0.000 0.276 44 T C 0.946 175.636 174.700 -0.018 0.000 0.974 44 T CA -0.243 61.855 62.100 -0.003 0.000 0.966 44 T CB 1.251 70.124 68.868 0.008 0.000 1.072 44 T HN 0.667 nan 8.240 nan 0.000 0.538 45 R N 0.059 120.557 120.500 -0.002 0.000 2.073 45 R HA 0.035 4.380 4.340 0.008 0.000 0.229 45 R C 2.585 178.864 176.300 -0.035 0.000 1.120 45 R CA 1.376 57.452 56.100 -0.040 0.000 0.967 45 R CB -0.932 29.427 30.300 0.099 0.000 0.862 45 R HN 0.885 nan 8.270 nan 0.000 0.436 46 G N 0.357 109.225 108.800 0.114 0.000 2.443 46 G HA2 -0.199 3.765 3.960 0.008 0.000 0.219 46 G HA3 -0.199 3.765 3.960 0.008 0.000 0.219 46 G C 1.499 176.503 174.900 0.173 0.000 1.131 46 G CA 0.687 45.906 45.100 0.198 0.000 0.775 46 G HN 0.380 nan 8.290 nan 0.000 0.547 47 A N 1.580 124.467 122.820 0.112 0.000 1.859 47 A HA -0.139 4.186 4.320 0.008 0.000 0.217 47 A C 2.375 180.176 177.584 0.363 0.000 1.198 47 A CA 1.834 54.001 52.037 0.217 0.000 0.629 47 A CB -0.522 18.548 19.000 0.118 0.000 0.830 47 A HN 0.471 nan 8.150 nan 0.000 0.446 48 I N -2.459 118.165 120.570 0.091 0.000 2.226 48 I HA -0.268 3.906 4.170 0.008 0.000 0.245 48 I C 2.352 178.554 176.117 0.142 0.000 1.100 48 I CA 1.610 62.946 61.300 0.060 0.000 1.374 48 I CB -0.735 37.122 38.000 -0.238 0.000 1.057 48 I HN 0.406 nan 8.210 nan 0.000 0.413 49 Y N -0.976 119.482 120.300 0.262 0.000 2.395 49 Y HA -0.166 4.387 4.550 0.005 0.000 0.293 49 Y C 2.415 178.429 175.900 0.191 0.000 1.123 49 Y CA 0.493 58.716 58.100 0.204 0.000 1.227 49 Y CB -0.294 38.259 38.460 0.155 0.000 1.012 49 Y HN 0.179 nan 8.280 nan 0.000 0.552 50 W N 0.717 122.099 121.300 0.136 0.000 2.378 50 W HA -0.181 4.482 4.660 0.006 0.000 0.313 50 W C 2.453 178.878 176.519 -0.157 0.000 1.197 50 W CA 1.942 59.267 57.345 -0.035 0.000 1.304 50 W CB -0.559 28.827 29.460 -0.123 0.000 1.148 50 W HN 0.086 nan 8.180 nan 0.000 0.494 51 H N -1.760 117.338 119.070 0.046 0.000 2.276 51 H HA -0.026 4.535 4.556 0.008 0.000 0.301 51 H C -0.107 174.784 175.328 -0.729 0.000 1.073 51 H CA 1.573 57.358 56.048 -0.438 0.000 1.311 51 H CB -0.733 28.786 29.762 -0.404 0.000 1.379 51 H HN -0.057 nan 8.280 nan 0.000 0.494 52 F N 0.852 120.912 119.950 0.184 0.000 2.499 52 F HA 0.272 4.805 4.527 0.009 0.000 0.333 52 F C 1.101 177.003 175.800 0.170 0.000 1.138 52 F CA -0.827 57.249 58.000 0.127 0.000 0.945 52 F CB 1.081 40.149 39.000 0.114 0.000 1.181 52 F HN -0.119 nan 8.300 nan 0.000 0.435 53 N N 2.212 121.066 118.700 0.257 0.000 2.091 53 N HA -0.187 4.557 4.740 0.008 0.000 0.193 53 N C 0.166 175.828 175.510 0.252 0.000 1.021 53 N CA 1.560 54.736 53.050 0.210 0.000 0.862 53 N CB -0.149 38.406 38.487 0.112 0.000 1.018 53 N HN 0.756 nan 8.380 nan 0.000 0.429 54 N N -1.340 117.510 118.700 0.251 0.000 3.261 54 N HA 0.048 4.792 4.740 0.008 0.000 0.248 54 N C 0.079 175.701 175.510 0.187 0.000 1.498 54 N CA -0.554 52.626 53.050 0.216 0.000 0.884 54 N CB 1.214 39.784 38.487 0.138 0.000 1.428 54 N HN -0.305 nan 8.380 nan 0.000 0.517 55 K N -0.111 120.382 120.400 0.155 0.000 2.063 55 K HA 0.015 4.340 4.320 0.008 0.000 0.208 55 K C 1.834 178.489 176.600 0.091 0.000 1.048 55 K CA 2.021 58.392 56.287 0.141 0.000 0.928 55 K CB -0.541 32.033 32.500 0.124 0.000 0.713 55 K HN 0.575 nan 8.250 nan 0.000 0.442 56 A N 0.806 123.665 122.820 0.066 0.000 1.978 56 A HA -0.206 4.118 4.320 0.008 0.000 0.220 56 A C 1.967 179.588 177.584 0.062 0.000 1.170 56 A CA 1.610 53.670 52.037 0.040 0.000 0.636 56 A CB -0.388 18.628 19.000 0.027 0.000 0.810 56 A HN 0.414 nan 8.150 nan 0.000 0.448 57 E N -0.953 119.310 120.200 0.104 0.000 2.158 57 E HA -0.104 4.251 4.350 0.008 0.000 0.191 57 E C 1.821 178.512 176.600 0.152 0.000 0.982 57 E CA 0.803 57.295 56.400 0.154 0.000 0.823 57 E CB -0.048 29.788 29.700 0.227 0.000 0.766 57 E HN 0.476 nan 8.360 nan 0.000 0.468 58 L N 0.455 121.696 121.223 0.030 0.000 2.068 58 L HA -0.087 4.257 4.340 0.008 0.000 0.204 58 L C 2.223 179.082 176.870 -0.019 0.000 1.076 58 L CA 1.183 55.887 54.840 -0.227 0.000 0.753 58 L CB -0.697 41.143 42.059 -0.365 0.000 0.910 58 L HN -0.080 nan 8.230 nan 0.000 0.439 59 V N -0.011 119.951 119.914 0.080 0.000 2.324 59 V HA -0.356 3.768 4.120 0.008 0.000 0.250 59 V C 2.662 178.784 176.094 0.047 0.000 1.060 59 V CA 2.040 64.381 62.300 0.069 0.000 1.042 59 V CB -0.723 31.084 31.823 -0.027 0.000 0.650 59 V HN 0.591 nan 8.190 nan 0.000 0.450 60 Q N 0.255 120.084 119.800 0.048 0.000 2.167 60 Q HA -0.095 4.250 4.340 0.008 0.000 0.202 60 Q C 2.058 178.097 176.000 0.065 0.000 0.970 60 Q CA 1.936 57.772 55.803 0.055 0.000 0.855 60 Q CB -0.518 28.259 28.738 0.065 0.000 0.911 60 Q HN 0.613 nan 8.270 nan 0.000 0.438 61 A N 0.202 123.071 122.820 0.080 0.000 1.902 61 A HA -0.116 4.208 4.320 0.008 0.000 0.217 61 A C 2.060 179.674 177.584 0.050 0.000 1.181 61 A CA 1.374 53.470 52.037 0.098 0.000 0.623 61 A CB -0.713 18.383 19.000 0.160 0.000 0.818 61 A HN 0.450 nan 8.150 nan 0.000 0.443 62 L N -0.913 120.329 121.223 0.032 0.000 1.994 62 L HA -0.172 4.173 4.340 0.008 0.000 0.208 62 L C 2.561 179.430 176.870 -0.001 0.000 1.071 62 L CA 1.376 56.233 54.840 0.027 0.000 0.745 62 L CB -0.743 41.357 42.059 0.068 0.000 0.892 62 L HN 0.494 nan 8.230 nan 0.000 0.431 63 L N 0.139 121.358 121.223 -0.006 0.000 2.129 63 L HA -0.239 4.106 4.340 0.008 0.000 0.212 63 L C 1.801 178.557 176.870 -0.190 0.000 1.087 63 L CA 1.915 56.717 54.840 -0.063 0.000 0.757 63 L CB -0.871 41.177 42.059 -0.019 0.000 0.896 63 L HN 0.183 nan 8.230 nan 0.000 0.434 64 D N -0.824 119.519 120.400 -0.095 0.000 2.149 64 D HA -0.103 4.541 4.640 0.008 0.000 0.201 64 D C 2.436 178.687 176.300 -0.082 0.000 0.972 64 D CA 1.374 55.328 54.000 -0.078 0.000 0.835 64 D CB -0.105 40.736 40.800 0.068 0.000 0.966 64 D HN 0.599 nan 8.370 nan 0.000 0.476 65 S N -0.028 115.645 115.700 -0.045 0.000 2.465 65 S HA -0.099 4.376 4.470 0.008 0.000 0.241 65 S C 1.987 176.550 174.600 -0.062 0.000 1.000 65 S CA 0.508 58.693 58.200 -0.026 0.000 0.964 65 S CB -0.529 62.667 63.200 -0.005 0.000 0.763 65 S HN 0.261 nan 8.310 nan 0.000 0.512 66 L N 0.284 121.430 121.223 -0.128 0.000 2.313 66 L HA 0.023 4.368 4.340 0.008 0.000 0.214 66 L C 2.616 179.451 176.870 -0.058 0.000 1.119 66 L CA 0.847 55.624 54.840 -0.105 0.000 0.809 66 L CB -0.543 41.454 42.059 -0.103 0.000 0.933 66 L HN 0.376 nan 8.230 nan 0.000 0.449 67 H N -0.123 118.973 119.070 0.042 0.000 2.403 67 H HA -0.034 4.527 4.556 0.008 0.000 0.298 67 H C 2.418 177.733 175.328 -0.022 0.000 1.059 67 H CA 1.341 57.422 56.048 0.054 0.000 1.363 67 H CB -0.327 29.471 29.762 0.061 0.000 1.410 67 H HN 0.395 nan 8.280 nan 0.000 0.528 68 E N 1.263 121.501 120.200 0.064 0.000 2.065 68 E HA -0.222 4.133 4.350 0.008 0.000 0.201 68 E C 2.292 178.859 176.600 -0.056 0.000 1.016 68 E CA 2.266 58.674 56.400 0.013 0.000 0.818 68 E CB -1.498 28.201 29.700 -0.003 0.000 0.749 68 E HN 0.534 nan 8.360 nan 0.000 0.453 69 T N -0.424 114.001 114.554 -0.214 0.000 2.915 69 T HA -0.083 4.272 4.350 0.008 0.000 0.269 69 T C 1.282 175.838 174.700 -0.240 0.000 1.071 69 T CA 1.159 63.082 62.100 -0.294 0.000 1.132 69 T CB -0.192 68.404 68.868 -0.453 0.000 0.878 69 T HN 0.680 nan 8.240 nan 0.000 0.479 70 H N 0.211 119.323 119.070 0.070 0.000 2.652 70 H HA 0.235 4.795 4.556 0.007 0.000 0.274 70 H C 1.834 177.191 175.328 0.048 0.000 1.021 70 H CA -0.365 55.715 56.048 0.053 0.000 1.187 70 H CB -0.084 29.705 29.762 0.045 0.000 1.505 70 H HN 0.380 nan 8.280 nan 0.000 0.530 71 D N 1.952 122.431 120.400 0.132 0.000 2.156 71 D HA -0.269 4.375 4.640 0.008 0.000 0.190 71 D C 2.025 178.375 176.300 0.085 0.000 0.998 71 D CA 1.939 55.998 54.000 0.099 0.000 0.842 71 D CB 0.007 40.858 40.800 0.086 0.000 0.974 71 D HN 0.478 nan 8.370 nan 0.000 0.447 72 H N 0.508 119.599 119.070 0.036 0.000 2.289 72 H HA -0.125 4.436 4.556 0.008 0.000 0.294 72 H C 2.426 177.770 175.328 0.026 0.000 1.095 72 H CA 2.156 58.219 56.048 0.025 0.000 1.256 72 H CB -0.783 28.992 29.762 0.022 0.000 1.359 72 H HN 0.205 nan 8.280 nan 0.000 0.487 73 L N -0.289 120.663 121.223 -0.451 0.000 2.191 73 L HA -0.099 4.245 4.340 0.008 0.000 0.212 73 L C 2.819 179.555 176.870 -0.223 0.000 1.103 73 L CA 0.900 55.478 54.840 -0.436 0.000 0.769 73 L CB -0.523 41.446 42.059 -0.150 0.000 0.908 73 L HN 0.570 nan 8.230 nan 0.000 0.438 74 A N -0.247 122.503 122.820 -0.118 0.000 1.898 74 A HA -0.170 4.155 4.320 0.008 0.000 0.214 74 A C 2.381 179.921 177.584 -0.074 0.000 1.183 74 A CA 1.139 53.134 52.037 -0.070 0.000 0.622 74 A CB -0.372 18.614 19.000 -0.024 0.000 0.824 74 A HN 0.276 nan 8.150 nan 0.000 0.444 75 R N -0.456 120.003 120.500 -0.070 0.000 2.115 75 R HA -0.005 4.339 4.340 0.008 0.000 0.230 75 R C 2.180 178.444 176.300 -0.060 0.000 1.111 75 R CA 1.201 57.271 56.100 -0.049 0.000 0.976 75 R CB -0.277 30.012 30.300 -0.018 0.000 0.870 75 R HN 0.466 nan 8.270 nan 0.000 0.445 76 A N -0.057 122.697 122.820 -0.109 0.000 1.872 76 A HA -0.150 4.175 4.320 0.008 0.000 0.214 76 A C 2.046 179.583 177.584 -0.078 0.000 1.187 76 A CA 1.591 53.569 52.037 -0.099 0.000 0.614 76 A CB -0.868 18.025 19.000 -0.178 0.000 0.826 76 A HN 0.473 nan 8.150 nan 0.000 0.442 77 S N -0.055 115.588 115.700 -0.094 0.000 2.423 77 S HA -0.256 4.219 4.470 0.008 0.000 0.238 77 S C 1.515 176.085 174.600 -0.049 0.000 1.028 77 S CA 2.044 60.205 58.200 -0.065 0.000 1.000 77 S CB -0.378 62.782 63.200 -0.067 0.000 0.797 77 S HN 0.674 nan 8.310 nan 0.000 0.487 78 E N 0.311 120.482 120.200 -0.049 0.000 2.389 78 E HA 0.226 4.580 4.350 0.008 0.000 0.199 78 E C 0.449 177.030 176.600 -0.032 0.000 0.978 78 E CA -0.055 56.321 56.400 -0.040 0.000 0.912 78 E CB 0.440 30.115 29.700 -0.043 0.000 0.907 78 E HN 0.401 nan 8.360 nan 0.000 0.494 79 S N 1.160 116.843 115.700 -0.028 0.000 2.531 79 S HA -0.033 4.441 4.470 0.008 0.000 0.279 79 S C 0.855 175.445 174.600 -0.017 0.000 1.305 79 S CA -0.118 58.071 58.200 -0.019 0.000 1.058 79 S CB 0.890 64.083 63.200 -0.012 0.000 0.899 79 S HN 0.222 nan 8.310 nan 0.000 0.493 80 E N 2.647 122.839 120.200 -0.014 0.000 2.478 80 E HA -0.101 4.254 4.350 0.008 0.000 0.198 80 E C 0.427 177.022 176.600 -0.008 0.000 1.046 80 E CA 0.534 56.927 56.400 -0.012 0.000 0.870 80 E CB 0.157 29.850 29.700 -0.011 0.000 0.818 80 E HN 0.685 nan 8.360 nan 0.000 0.527 81 D N 0.857 121.254 120.400 -0.006 0.000 2.120 81 D HA -0.120 4.525 4.640 0.008 0.000 0.202 81 D C 0.516 176.814 176.300 -0.002 0.000 0.972 81 D CA 0.548 54.546 54.000 -0.002 0.000 0.837 81 D CB -0.166 40.635 40.800 0.001 0.000 0.989 81 D HN 0.144 nan 8.370 nan 0.000 0.469 82 E N 0.805 121.003 120.200 -0.003 0.000 2.708 82 E HA -0.070 4.284 4.350 0.008 0.000 0.260 82 E C 1.118 177.716 176.600 -0.005 0.000 0.937 82 E CA 0.010 56.408 56.400 -0.004 0.000 0.953 82 E CB 0.824 30.517 29.700 -0.011 0.000 0.915 82 E HN -0.010 nan 8.360 nan 0.000 0.487 83 V N 0.599 120.512 119.914 -0.002 0.000 3.590 83 V HA 0.188 4.313 4.120 0.008 0.000 0.265 83 V C 0.647 176.739 176.094 -0.003 0.000 1.239 83 V CA 0.946 63.245 62.300 -0.002 0.000 1.117 83 V CB 0.149 31.972 31.823 0.001 0.000 0.818 83 V HN 0.628 nan 8.190 nan 0.000 0.451 84 D N 0.449 120.846 120.400 -0.004 0.000 2.749 84 D HA 0.389 5.033 4.640 0.008 0.000 0.338 84 D C -1.858 174.435 176.300 -0.011 0.000 1.236 84 D CA -1.929 52.068 54.000 -0.005 0.000 0.845 84 D CB 1.258 42.057 40.800 -0.001 0.000 1.080 84 D HN 0.192 nan 8.370 nan 0.000 0.497 85 P HA -0.074 nan 4.420 nan 0.000 0.218 85 P C 1.458 178.745 177.300 -0.021 0.000 1.149 85 P CA 0.294 63.381 63.100 -0.022 0.000 0.817 85 P CB 0.404 32.090 31.700 -0.022 0.000 0.785 86 L N -0.493 120.722 121.223 -0.014 0.000 2.156 86 L HA 0.099 4.444 4.340 0.008 0.000 0.208 86 L C 2.202 179.067 176.870 -0.009 0.000 1.095 86 L CA 1.823 56.657 54.840 -0.011 0.000 0.770 86 L CB -1.419 40.636 42.059 -0.007 0.000 0.914 86 L HN -0.060 nan 8.230 nan 0.000 0.439 87 G N -1.820 106.976 108.800 -0.008 0.000 2.448 87 G HA2 -0.212 3.753 3.960 0.008 0.000 0.218 87 G HA3 -0.212 3.753 3.960 0.008 0.000 0.218 87 G C 1.541 176.435 174.900 -0.010 0.000 1.135 87 G CA 0.839 45.937 45.100 -0.004 0.000 0.784 87 G HN 0.486 nan 8.290 nan 0.000 0.543 88 C N 0.060 119.346 119.300 -0.022 0.000 2.457 88 C HA 0.131 4.596 4.460 0.008 0.000 0.278 88 C C 2.773 177.736 174.990 -0.047 0.000 1.309 88 C CA 1.098 60.091 59.018 -0.042 0.000 1.735 88 C CB -0.607 27.095 27.740 -0.063 0.000 1.992 88 C HN 0.597 nan 8.230 nan 0.000 0.493 89 M N 0.470 120.048 119.600 -0.038 0.000 2.200 89 M HA -0.103 4.381 4.480 0.008 0.000 0.265 89 M C 2.434 178.713 176.300 -0.035 0.000 1.066 89 M CA 1.550 56.826 55.300 -0.039 0.000 1.127 89 M CB -0.424 32.160 32.600 -0.027 0.000 1.379 89 M HN 0.264 nan 8.290 nan 0.000 0.420 90 R N 0.278 120.769 120.500 -0.016 0.000 2.073 90 R HA -0.153 4.192 4.340 0.008 0.000 0.234 90 R C 2.189 178.485 176.300 -0.008 0.000 1.134 90 R CA 1.749 57.848 56.100 -0.001 0.000 0.952 90 R CB -0.154 30.153 30.300 0.012 0.000 0.850 90 R HN 0.381 nan 8.270 nan 0.000 0.433 91 K N 0.396 120.790 120.400 -0.010 0.000 2.155 91 K HA -0.098 4.227 4.320 0.008 0.000 0.203 91 K C 2.155 178.743 176.600 -0.020 0.000 1.052 91 K CA 0.734 57.020 56.287 -0.001 0.000 0.948 91 K CB -0.068 32.439 32.500 0.011 0.000 0.728 91 K HN 0.157 nan 8.250 nan 0.000 0.448 92 L N 1.255 122.448 121.223 -0.050 0.000 2.013 92 L HA -0.230 4.115 4.340 0.008 0.000 0.212 92 L C 2.004 178.762 176.870 -0.186 0.000 1.073 92 L CA 1.460 56.244 54.840 -0.094 0.000 0.753 92 L CB -0.174 41.824 42.059 -0.103 0.000 0.890 92 L HN 0.172 nan 8.230 nan 0.000 0.432 93 L N -1.195 119.915 121.223 -0.188 0.000 2.093 93 L HA -0.219 4.126 4.340 0.008 0.000 0.208 93 L C 2.428 179.118 176.870 -0.300 0.000 1.085 93 L CA 0.415 55.054 54.840 -0.335 0.000 0.755 93 L CB -0.510 41.410 42.059 -0.232 0.000 0.904 93 L HN 0.301 nan 8.230 nan 0.000 0.435 94 L N -0.252 120.931 121.223 -0.066 0.000 2.046 94 L HA -0.252 4.093 4.340 0.008 0.000 0.208 94 L C 2.540 179.424 176.870 0.024 0.000 1.077 94 L CA 1.753 56.621 54.840 0.047 0.000 0.747 94 L CB -1.163 40.931 42.059 0.058 0.000 0.896 94 L HN 0.390 nan 8.230 nan 0.000 0.432 95 Q N -1.096 118.694 119.800 -0.017 0.000 2.172 95 Q HA -0.120 4.225 4.340 0.008 0.000 0.200 95 Q C 2.245 178.251 176.000 0.009 0.000 0.964 95 Q CA 0.997 56.822 55.803 0.036 0.000 0.855 95 Q CB 0.261 29.060 28.738 0.101 0.000 0.918 95 Q HN 0.305 nan 8.270 nan 0.000 0.444 96 V N 0.315 120.084 119.914 -0.241 0.000 2.343 96 V HA -0.229 3.896 4.120 0.008 0.000 0.247 96 V C 1.826 177.825 176.094 -0.159 0.000 1.051 96 V CA 1.545 63.614 62.300 -0.385 0.000 1.036 96 V CB -0.513 30.905 31.823 -0.675 0.000 0.654 96 V HN 0.346 nan 8.190 nan 0.000 0.451 97 F N 0.315 120.188 119.950 -0.128 0.000 2.206 97 F HA -0.030 4.501 4.527 0.007 0.000 0.298 97 F C 2.368 178.064 175.800 -0.173 0.000 1.090 97 F CA 0.775 58.666 58.000 -0.181 0.000 1.323 97 F CB -1.006 37.896 39.000 -0.163 0.000 1.028 97 F HN 0.184 nan 8.300 nan 0.000 0.492 98 N N 0.268 119.030 118.700 0.103 0.000 2.084 98 N HA -0.210 4.534 4.740 0.008 0.000 0.190 98 N C 2.013 177.543 175.510 0.033 0.000 1.030 98 N CA 1.286 54.363 53.050 0.045 0.000 0.849 98 N CB -0.288 38.233 38.487 0.058 0.000 1.012 98 N HN 0.387 nan 8.380 nan 0.000 0.423 99 E N 1.084 121.325 120.200 0.069 0.000 2.118 99 E HA -0.167 4.187 4.350 0.008 0.000 0.195 99 E C 2.221 178.858 176.600 0.061 0.000 0.992 99 E CA 0.594 57.042 56.400 0.080 0.000 0.804 99 E CB -0.036 29.756 29.700 0.153 0.000 0.741 99 E HN 0.264 nan 8.360 nan 0.000 0.458 100 L N 0.127 121.372 121.223 0.036 0.000 2.046 100 L HA -0.187 4.157 4.340 0.008 0.000 0.208 100 L C 2.339 179.190 176.870 -0.032 0.000 1.077 100 L CA 1.036 55.881 54.840 0.008 0.000 0.747 100 L CB 0.015 42.038 42.059 -0.059 0.000 0.896 100 L HN 0.086 nan 8.230 nan 0.000 0.432 101 V N -0.883 118.948 119.914 -0.138 0.000 2.535 101 V HA -0.188 3.936 4.120 0.008 0.000 0.246 101 V C 2.114 178.246 176.094 0.063 0.000 1.045 101 V CA 1.237 63.486 62.300 -0.085 0.000 1.058 101 V CB -0.299 31.414 31.823 -0.183 0.000 0.689 101 V HN 0.338 nan 8.190 nan 0.000 0.461 102 L N -0.559 120.688 121.223 0.039 0.000 2.168 102 L HA 0.157 4.502 4.340 0.008 0.000 0.203 102 L C 0.962 177.863 176.870 0.053 0.000 1.078 102 L CA 0.690 55.559 54.840 0.048 0.000 0.780 102 L CB -0.126 41.954 42.059 0.036 0.000 0.939 102 L HN 0.271 nan 8.230 nan 0.000 0.451 103 D N 0.585 121.018 120.400 0.054 0.000 2.411 103 D HA 0.265 4.910 4.640 0.008 0.000 0.225 103 D C 0.855 177.189 176.300 0.057 0.000 1.156 103 D CA 0.063 54.091 54.000 0.046 0.000 0.874 103 D CB 1.840 42.664 40.800 0.040 0.000 1.034 103 D HN 0.103 nan 8.370 nan 0.000 0.502 104 A N 4.620 127.463 122.820 0.039 0.000 1.972 104 A HA -0.189 4.136 4.320 0.008 0.000 0.219 104 A C 2.102 179.686 177.584 -0.000 0.000 1.169 104 A CA 1.325 53.376 52.037 0.023 0.000 0.635 104 A CB -0.180 18.814 19.000 -0.010 0.000 0.810 104 A HN 0.548 nan 8.150 nan 0.000 0.446 105 R N -0.514 119.984 120.500 -0.002 0.000 2.070 105 R HA -0.091 4.254 4.340 0.008 0.000 0.233 105 R C 2.248 178.564 176.300 0.026 0.000 1.137 105 R CA 2.398 58.494 56.100 -0.008 0.000 0.945 105 R CB -0.997 29.299 30.300 -0.007 0.000 0.845 105 R HN 0.443 nan 8.270 nan 0.000 0.430 106 T N 0.425 115.007 114.554 0.046 0.000 2.720 106 T HA -0.206 4.148 4.350 0.008 0.000 0.268 106 T C 1.739 176.509 174.700 0.116 0.000 1.037 106 T CA 1.763 63.908 62.100 0.075 0.000 1.144 106 T CB -0.320 68.597 68.868 0.081 0.000 0.864 106 T HN 0.345 nan 8.240 nan 0.000 0.444 107 R N 0.893 121.475 120.500 0.136 0.000 2.081 107 R HA -0.022 4.323 4.340 0.008 0.000 0.235 107 R C 2.545 178.958 176.300 0.187 0.000 1.131 107 R CA 1.260 57.482 56.100 0.203 0.000 0.960 107 R CB -0.091 30.360 30.300 0.252 0.000 0.856 107 R HN 0.289 nan 8.270 nan 0.000 0.436 108 R N 0.142 120.707 120.500 0.108 0.000 2.066 108 R HA -0.071 4.273 4.340 0.008 0.000 0.232 108 R C 2.397 178.832 176.300 0.224 0.000 1.131 108 R CA 1.819 57.986 56.100 0.112 0.000 0.955 108 R CB -0.393 29.806 30.300 -0.168 0.000 0.851 108 R HN 0.286 nan 8.270 nan 0.000 0.432 109 I N 1.135 121.792 120.570 0.146 0.000 2.163 109 I HA -0.309 3.866 4.170 0.008 0.000 0.243 109 I C 1.561 177.772 176.117 0.157 0.000 1.085 109 I CA 1.571 62.957 61.300 0.143 0.000 1.347 109 I CB -0.335 37.719 38.000 0.090 0.000 1.044 109 I HN 0.209 nan 8.210 nan 0.000 0.408 110 N N 0.198 119.002 118.700 0.174 0.000 2.223 110 N HA -0.238 4.506 4.740 0.008 0.000 0.185 110 N C 1.756 177.412 175.510 0.243 0.000 1.016 110 N CA 1.054 54.238 53.050 0.223 0.000 0.863 110 N CB -0.071 38.552 38.487 0.226 0.000 0.983 110 N HN 0.321 nan 8.380 nan 0.000 0.429 111 E N 0.758 121.097 120.200 0.231 0.000 2.208 111 E HA -0.025 4.330 4.350 0.008 0.000 0.193 111 E C 1.537 178.228 176.600 0.153 0.000 0.988 111 E CA 0.732 57.262 56.400 0.217 0.000 0.828 111 E CB -0.049 29.821 29.700 0.282 0.000 0.763 111 E HN 0.364 nan 8.360 nan 0.000 0.478 112 I N 0.239 120.911 120.570 0.171 0.000 2.163 112 I HA -0.235 3.939 4.170 0.008 0.000 0.240 112 I C 2.263 178.389 176.117 0.016 0.000 1.081 112 I CA 0.694 62.056 61.300 0.104 0.000 1.353 112 I CB -0.325 37.782 38.000 0.178 0.000 1.054 112 I HN 0.200 nan 8.210 nan 0.000 0.407 113 L N 0.281 121.515 121.223 0.017 0.000 2.013 113 L HA -0.297 4.047 4.340 0.008 0.000 0.212 113 L C 2.735 179.477 176.870 -0.213 0.000 1.073 113 L CA 2.017 56.806 54.840 -0.084 0.000 0.753 113 L CB -1.239 40.771 42.059 -0.082 0.000 0.890 113 L HN 0.459 nan 8.230 nan 0.000 0.432 114 H N -1.783 117.191 119.070 -0.160 0.000 2.384 114 H HA 0.010 4.570 4.556 0.007 0.000 0.300 114 H C 1.265 176.335 175.328 -0.430 0.000 1.057 114 H CA 1.082 56.913 56.048 -0.361 0.000 1.370 114 H CB 0.455 29.883 29.762 -0.557 0.000 1.417 114 H HN 0.434 nan 8.280 nan 0.000 0.527 115 H N -0.712 118.380 119.070 0.037 0.000 2.923 115 H HA 0.282 4.843 4.556 0.007 0.000 0.268 115 H C 0.367 175.644 175.328 -0.086 0.000 1.148 115 H CA 0.047 56.073 56.048 -0.037 0.000 1.146 115 H CB 1.137 30.872 29.762 -0.045 0.000 1.607 115 H HN 0.184 nan 8.280 nan 0.000 0.566 116 K N 0.385 120.780 120.400 -0.008 0.000 2.761 116 K HA 0.233 4.558 4.320 0.008 0.000 0.196 116 K C -0.839 175.698 176.600 -0.106 0.000 1.134 116 K CA 0.034 56.287 56.287 -0.057 0.000 1.082 116 K CB 1.166 33.632 32.500 -0.056 0.000 0.768 116 K HN -0.008 nan 8.250 nan 0.000 0.475 117 C N 1.890 121.110 119.300 -0.133 0.000 2.789 117 C HA 0.305 4.769 4.460 0.008 0.000 0.324 117 C C -0.585 174.298 174.990 -0.178 0.000 1.042 117 C CA -0.560 58.365 59.018 -0.155 0.000 1.396 117 C CB -0.126 27.531 27.740 -0.139 0.000 1.870 117 C HN 0.437 nan 8.230 nan 0.000 0.470 118 E N 3.402 123.527 120.200 -0.124 0.000 2.366 118 E HA 0.249 4.603 4.350 0.008 0.000 0.266 118 E C -0.776 175.872 176.600 0.080 0.000 1.051 118 E CA 0.006 56.338 56.400 -0.114 0.000 0.884 118 E CB 0.981 30.649 29.700 -0.054 0.000 1.006 118 E HN 0.656 nan 8.360 nan 0.000 0.417 119 F N 2.219 122.141 119.950 -0.046 0.000 2.350 119 F HA 0.175 4.707 4.527 0.007 0.000 0.365 119 F C 0.764 176.546 175.800 -0.030 0.000 1.122 119 F CA -0.721 57.255 58.000 -0.040 0.000 1.139 119 F CB 0.858 39.839 39.000 -0.033 0.000 1.220 119 F HN 0.340 nan 8.300 nan 0.000 0.499 120 T N -1.708 112.935 114.554 0.148 0.000 2.908 120 T HA 0.206 4.561 4.350 0.008 0.000 0.290 120 T C 0.567 175.292 174.700 0.041 0.000 1.034 120 T CA -0.916 61.229 62.100 0.075 0.000 1.010 120 T CB 1.968 70.863 68.868 0.044 0.000 1.068 120 T HN 0.303 nan 8.240 nan 0.000 0.481 121 D N 0.866 121.282 120.400 0.027 0.000 2.271 121 D HA -0.127 4.518 4.640 0.008 0.000 0.207 121 D C 1.494 177.798 176.300 0.007 0.000 0.983 121 D CA 1.116 55.122 54.000 0.010 0.000 0.878 121 D CB -0.010 40.795 40.800 0.008 0.000 0.920 121 D HN 0.631 nan 8.370 nan 0.000 0.479 122 D N -0.223 120.185 120.400 0.013 0.000 2.092 122 D HA -0.114 4.531 4.640 0.008 0.000 0.193 122 D C 0.718 177.024 176.300 0.010 0.000 0.994 122 D CA 0.916 54.923 54.000 0.012 0.000 0.828 122 D CB 0.072 40.881 40.800 0.015 0.000 0.963 122 D HN 0.314 nan 8.370 nan 0.000 0.450 123 M N 0.763 120.369 119.600 0.010 0.000 2.325 123 M HA 0.223 4.708 4.480 0.008 0.000 0.305 123 M C 0.369 176.660 176.300 -0.015 0.000 1.047 123 M CA -0.456 54.846 55.300 0.003 0.000 0.981 123 M CB 1.609 34.213 32.600 0.006 0.000 1.307 123 M HN -0.115 nan 8.290 nan 0.000 0.418 124 C N 0.640 119.923 119.300 -0.028 0.000 2.430 124 C HA -0.078 4.386 4.460 0.008 0.000 0.288 124 C C 2.260 177.195 174.990 -0.092 0.000 1.448 124 C CA 0.877 59.858 59.018 -0.061 0.000 1.784 124 C CB -0.844 26.866 27.740 -0.051 0.000 1.776 124 C HN 0.781 nan 8.230 nan 0.000 0.547 125 E N 0.515 120.678 120.200 -0.062 0.000 2.152 125 E HA -0.091 4.263 4.350 0.008 0.000 0.192 125 E C 1.920 178.469 176.600 -0.087 0.000 0.983 125 E CA 0.894 57.258 56.400 -0.060 0.000 0.818 125 E CB -0.047 29.639 29.700 -0.023 0.000 0.758 125 E HN 0.683 nan 8.360 nan 0.000 0.467 126 I N 0.647 121.164 120.570 -0.088 0.000 2.179 126 I HA -0.282 3.892 4.170 0.008 0.000 0.242 126 I C 2.769 178.722 176.117 -0.274 0.000 1.088 126 I CA 1.031 62.275 61.300 -0.093 0.000 1.357 126 I CB -0.217 37.785 38.000 0.002 0.000 1.051 126 I HN 0.014 nan 8.210 nan 0.000 0.409 127 R N 0.593 120.782 120.500 -0.519 0.000 2.070 127 R HA -0.208 4.136 4.340 0.008 0.000 0.232 127 R C 2.375 178.395 176.300 -0.467 0.000 1.138 127 R CA 1.852 57.398 56.100 -0.923 0.000 0.936 127 R CB -0.313 29.500 30.300 -0.811 0.000 0.839 127 R HN 0.428 nan 8.270 nan 0.000 0.429 128 Q N 0.114 119.748 119.800 -0.275 0.000 2.047 128 Q HA -0.318 4.027 4.340 0.008 0.000 0.211 128 Q C 2.229 178.151 176.000 -0.129 0.000 1.005 128 Q CA 2.322 58.027 55.803 -0.164 0.000 0.866 128 Q CB -0.210 28.462 28.738 -0.109 0.000 0.938 128 Q HN 0.341 nan 8.270 nan 0.000 0.414 129 Q N 0.288 120.022 119.800 -0.110 0.000 2.029 129 Q HA -0.274 4.071 4.340 0.008 0.000 0.209 129 Q C 2.054 178.022 176.000 -0.052 0.000 0.999 129 Q CA 2.164 57.931 55.803 -0.059 0.000 0.857 129 Q CB -0.130 28.583 28.738 -0.042 0.000 0.926 129 Q HN 0.107 nan 8.270 nan 0.000 0.415 130 R N 0.024 120.472 120.500 -0.086 0.000 2.091 130 R HA -0.168 4.177 4.340 0.008 0.000 0.238 130 R C 2.139 178.409 176.300 -0.049 0.000 1.136 130 R CA 2.119 58.194 56.100 -0.042 0.000 0.959 130 R CB -0.219 30.065 30.300 -0.027 0.000 0.856 130 R HN 0.430 nan 8.270 nan 0.000 0.437 131 Q N -0.839 118.898 119.800 -0.105 0.000 2.096 131 Q HA -0.138 4.207 4.340 0.008 0.000 0.204 131 Q C 2.197 178.154 176.000 -0.071 0.000 0.982 131 Q CA 1.900 57.648 55.803 -0.092 0.000 0.850 131 Q CB -0.089 28.583 28.738 -0.110 0.000 0.901 131 Q HN 0.286 nan 8.270 nan 0.000 0.422 132 S N 0.760 116.427 115.700 -0.055 0.000 2.348 132 S HA -0.198 4.277 4.470 0.008 0.000 0.221 132 S C 2.115 176.706 174.600 -0.014 0.000 1.033 132 S CA 1.117 59.298 58.200 -0.032 0.000 1.010 132 S CB -0.410 62.779 63.200 -0.019 0.000 0.891 132 S HN 0.536 nan 8.310 nan 0.000 0.442 133 A N 0.945 123.772 122.820 0.013 0.000 1.917 133 A HA -0.101 4.224 4.320 0.008 0.000 0.219 133 A C 2.303 179.901 177.584 0.022 0.000 1.182 133 A CA 1.827 53.898 52.037 0.057 0.000 0.633 133 A CB -0.866 18.197 19.000 0.106 0.000 0.819 133 A HN 0.377 nan 8.150 nan 0.000 0.448 134 V N -0.288 119.600 119.914 -0.044 0.000 2.488 134 V HA -0.177 3.947 4.120 0.008 0.000 0.246 134 V C 2.494 178.462 176.094 -0.210 0.000 1.046 134 V CA 1.575 63.750 62.300 -0.208 0.000 1.053 134 V CB -0.757 30.906 31.823 -0.265 0.000 0.679 134 V HN 0.540 nan 8.190 nan 0.000 0.458 135 L N -0.086 121.066 121.223 -0.119 0.000 2.017 135 L HA -0.201 4.144 4.340 0.008 0.000 0.208 135 L C 2.389 179.257 176.870 -0.004 0.000 1.073 135 L CA 1.737 56.541 54.840 -0.061 0.000 0.745 135 L CB -0.772 41.253 42.059 -0.057 0.000 0.894 135 L HN 0.302 nan 8.230 nan 0.000 0.432 136 D N -0.657 119.734 120.400 -0.014 0.000 2.103 136 D HA -0.246 4.399 4.640 0.008 0.000 0.190 136 D C 2.225 178.518 176.300 -0.012 0.000 0.997 136 D CA 1.571 55.563 54.000 -0.013 0.000 0.833 136 D CB -0.731 40.059 40.800 -0.017 0.000 0.961 136 D HN 0.347 nan 8.370 nan 0.000 0.447 137 C N 0.357 119.658 119.300 0.002 0.000 2.403 137 C HA -0.213 4.252 4.460 0.008 0.000 0.277 137 C C 2.633 177.628 174.990 0.009 0.000 1.248 137 C CA 1.363 60.399 59.018 0.031 0.000 1.762 137 C CB -1.256 26.557 27.740 0.122 0.000 2.014 137 C HN 0.421 nan 8.230 nan 0.000 0.486 138 H N 0.913 119.900 119.070 -0.140 0.000 2.321 138 H HA -0.018 4.543 4.556 0.008 0.000 0.300 138 H C 2.301 177.593 175.328 -0.060 0.000 1.087 138 H CA 3.055 59.030 56.048 -0.122 0.000 1.319 138 H CB -0.157 29.505 29.762 -0.167 0.000 1.379 138 H HN 0.446 nan 8.280 nan 0.000 0.501 139 K N 0.342 120.712 120.400 -0.050 0.000 2.063 139 K HA -0.041 4.284 4.320 0.008 0.000 0.208 139 K C 2.588 179.122 176.600 -0.110 0.000 1.048 139 K CA 1.450 57.688 56.287 -0.081 0.000 0.928 139 K CB -1.632 30.856 32.500 -0.021 0.000 0.713 139 K HN 0.597 nan 8.250 nan 0.000 0.442 140 G N 0.952 109.703 108.800 -0.082 0.000 2.434 140 G HA2 -0.120 3.844 3.960 0.008 0.000 0.214 140 G HA3 -0.120 3.844 3.960 0.008 0.000 0.214 140 G C 1.826 176.679 174.900 -0.079 0.000 1.202 140 G CA 1.058 46.117 45.100 -0.069 0.000 0.788 140 G HN 0.508 nan 8.290 nan 0.000 0.539 141 I N 0.954 121.477 120.570 -0.078 0.000 2.194 141 I HA -0.207 3.968 4.170 0.008 0.000 0.246 141 I C 2.982 179.035 176.117 -0.108 0.000 1.093 141 I CA 1.517 62.778 61.300 -0.066 0.000 1.355 141 I CB -0.583 37.407 38.000 -0.017 0.000 1.046 141 I HN 0.100 nan 8.210 nan 0.000 0.413 142 T N 1.191 115.625 114.554 -0.200 0.000 2.595 142 T HA -0.156 4.198 4.350 0.008 0.000 0.264 142 T C 1.974 176.611 174.700 -0.106 0.000 1.058 142 T CA 1.419 63.404 62.100 -0.193 0.000 1.166 142 T CB -0.432 68.251 68.868 -0.308 0.000 0.863 142 T HN 0.227 nan 8.240 nan 0.000 0.415 143 L N 0.687 121.854 121.223 -0.093 0.000 2.021 143 L HA -0.234 4.111 4.340 0.008 0.000 0.215 143 L C 3.005 179.846 176.870 -0.049 0.000 1.074 143 L CA 1.561 56.365 54.840 -0.060 0.000 0.760 143 L CB -0.701 41.326 42.059 -0.053 0.000 0.889 143 L HN 0.288 nan 8.230 nan 0.000 0.433 144 A N -0.225 122.565 122.820 -0.051 0.000 1.902 144 A HA -0.183 4.141 4.320 0.008 0.000 0.217 144 A C 2.226 179.790 177.584 -0.034 0.000 1.181 144 A CA 1.521 53.534 52.037 -0.040 0.000 0.623 144 A CB -0.650 18.325 19.000 -0.040 0.000 0.818 144 A HN 0.384 nan 8.150 nan 0.000 0.443 145 L N -0.956 120.244 121.223 -0.037 0.000 2.056 145 L HA -0.167 4.177 4.340 0.008 0.000 0.207 145 L C 3.143 179.999 176.870 -0.024 0.000 1.078 145 L CA 0.963 55.787 54.840 -0.028 0.000 0.749 145 L CB -0.619 41.422 42.059 -0.029 0.000 0.901 145 L HN 0.441 nan 8.230 nan 0.000 0.433 146 A N 0.556 123.358 122.820 -0.030 0.000 1.892 146 A HA -0.269 4.056 4.320 0.008 0.000 0.218 146 A C 2.008 179.581 177.584 -0.019 0.000 1.188 146 A CA 2.248 54.271 52.037 -0.023 0.000 0.631 146 A CB -0.727 18.257 19.000 -0.026 0.000 0.822 146 A HN 0.451 nan 8.150 nan 0.000 0.447 147 N N 0.405 119.092 118.700 -0.021 0.000 2.137 147 N HA -0.134 4.610 4.740 0.008 0.000 0.190 147 N C 1.667 177.168 175.510 -0.015 0.000 1.017 147 N CA 1.661 54.700 53.050 -0.018 0.000 0.859 147 N CB -0.561 37.913 38.487 -0.021 0.000 1.002 147 N HN 0.519 nan 8.380 nan 0.000 0.428 148 A N 0.032 122.843 122.820 -0.015 0.000 2.067 148 A HA 0.040 4.364 4.320 0.008 0.000 0.217 148 A C 2.288 179.866 177.584 -0.009 0.000 1.156 148 A CA 0.655 52.685 52.037 -0.012 0.000 0.683 148 A CB -0.205 18.788 19.000 -0.011 0.000 0.808 148 A HN 0.109 nan 8.150 nan 0.000 0.455 149 V N -0.341 119.567 119.914 -0.010 0.000 2.346 149 V HA -0.167 3.958 4.120 0.008 0.000 0.244 149 V C 2.512 178.602 176.094 -0.007 0.000 1.037 149 V CA 1.841 64.136 62.300 -0.008 0.000 1.029 149 V CB -0.785 31.033 31.823 -0.008 0.000 0.663 149 V HN 0.489 nan 8.190 nan 0.000 0.454 150 R N 0.117 120.613 120.500 -0.008 0.000 2.073 150 R HA -0.144 4.201 4.340 0.008 0.000 0.234 150 R C 2.378 178.674 176.300 -0.006 0.000 1.134 150 R CA 1.490 57.586 56.100 -0.007 0.000 0.952 150 R CB -0.280 30.015 30.300 -0.008 0.000 0.850 150 R HN 0.213 nan 8.270 nan 0.000 0.433 151 R N 0.181 120.677 120.500 -0.007 0.000 2.346 151 R HA -0.012 4.333 4.340 0.008 0.000 0.199 151 R C 0.616 176.913 176.300 -0.005 0.000 1.015 151 R CA 0.822 56.919 56.100 -0.006 0.000 1.058 151 R CB -0.555 29.741 30.300 -0.007 0.000 0.921 151 R HN 0.455 nan 8.270 nan 0.000 0.475 152 G N 0.119 108.916 108.800 -0.005 0.000 2.212 152 G HA2 -0.385 3.580 3.960 0.008 0.000 0.267 152 G HA3 -0.385 3.580 3.960 0.008 0.000 0.267 152 G C 0.714 175.611 174.900 -0.005 0.000 1.002 152 G CA 0.871 45.968 45.100 -0.004 0.000 0.729 152 G HN 0.510 nan 8.290 nan 0.000 0.517 153 Q N -1.232 118.565 119.800 -0.005 0.000 2.172 153 Q HA 0.183 4.528 4.340 0.008 0.000 0.200 153 Q C 1.236 177.232 176.000 -0.005 0.000 0.964 153 Q CA 0.848 56.648 55.803 -0.005 0.000 0.855 153 Q CB 0.210 28.944 28.738 -0.006 0.000 0.918 153 Q HN 0.646 nan 8.270 nan 0.000 0.444 154 L N 0.661 121.880 121.223 -0.005 0.000 2.354 154 L HA 0.421 4.766 4.340 0.008 0.000 0.264 154 L C -2.343 174.524 176.870 -0.004 0.000 1.008 154 L CA -2.594 52.243 54.840 -0.005 0.000 0.819 154 L CB 1.517 43.573 42.059 -0.005 0.000 1.339 154 L HN -0.172 nan 8.230 nan 0.000 0.420 155 P HA -0.107 nan 4.420 nan 0.000 0.262 155 P C 0.695 177.993 177.300 -0.003 0.000 1.151 155 P CA 0.500 63.598 63.100 -0.003 0.000 0.757 155 P CB 0.475 32.174 31.700 -0.002 0.000 0.754 156 G N 2.820 111.619 108.800 -0.002 0.000 2.559 156 G HA2 -0.179 3.786 3.960 0.008 0.000 0.216 156 G HA3 -0.179 3.786 3.960 0.008 0.000 0.216 156 G C 0.789 175.688 174.900 -0.002 0.000 1.126 156 G CA 0.164 45.263 45.100 -0.002 0.000 0.778 156 G HN 0.689 nan 8.290 nan 0.000 0.543 157 E N -0.282 119.918 120.200 -0.000 0.000 2.498 157 E HA 0.217 4.571 4.350 0.008 0.000 0.203 157 E C 0.535 177.136 176.600 0.002 0.000 1.013 157 E CA -0.788 55.612 56.400 0.001 0.000 0.927 157 E CB 0.075 29.776 29.700 0.001 0.000 1.012 157 E HN 0.229 nan 8.360 nan 0.000 0.482 158 L N 2.920 124.144 121.223 0.002 0.000 2.559 158 L HA -0.001 4.343 4.340 0.008 0.000 0.282 158 L C 0.033 176.906 176.870 0.006 0.000 1.232 158 L CA 0.576 55.418 54.840 0.004 0.000 0.885 158 L CB 0.519 42.579 42.059 0.002 0.000 1.131 158 L HN -0.029 nan 8.230 nan 0.000 0.498 159 D N 3.868 124.274 120.400 0.011 0.000 2.344 159 D HA 0.157 4.802 4.640 0.008 0.000 0.253 159 D C 0.781 177.090 176.300 0.015 0.000 1.255 159 D CA 0.662 54.671 54.000 0.015 0.000 0.894 159 D CB 1.487 42.300 40.800 0.022 0.000 1.067 159 D HN 0.767 nan 8.370 nan 0.000 0.492 160 A N 4.229 127.053 122.820 0.006 0.000 1.902 160 A HA -0.198 4.126 4.320 0.008 0.000 0.217 160 A C 1.963 179.545 177.584 -0.003 0.000 1.181 160 A CA 1.442 53.474 52.037 -0.007 0.000 0.623 160 A CB -0.247 18.740 19.000 -0.022 0.000 0.818 160 A HN 0.598 nan 8.150 nan 0.000 0.443 161 E N -0.066 120.147 120.200 0.022 0.000 2.017 161 E HA -0.156 4.198 4.350 0.008 0.000 0.193 161 E C 2.268 178.943 176.600 0.125 0.000 0.997 161 E CA 1.541 57.989 56.400 0.080 0.000 0.804 161 E CB -0.169 29.592 29.700 0.102 0.000 0.757 161 E HN 0.545 nan 8.360 nan 0.000 0.448 162 R N -0.250 120.302 120.500 0.085 0.000 2.120 162 R HA -0.043 4.302 4.340 0.008 0.000 0.234 162 R C 2.311 178.662 176.300 0.085 0.000 1.123 162 R CA 0.903 57.054 56.100 0.084 0.000 0.975 162 R CB -0.308 30.026 30.300 0.056 0.000 0.866 162 R HN 0.204 nan 8.270 nan 0.000 0.446 163 A N 1.365 124.223 122.820 0.063 0.000 1.933 163 A HA -0.103 4.222 4.320 0.008 0.000 0.218 163 A C 2.372 180.004 177.584 0.080 0.000 1.175 163 A CA 1.636 53.708 52.037 0.057 0.000 0.628 163 A CB -0.502 18.516 19.000 0.031 0.000 0.814 163 A HN 0.378 nan 8.150 nan 0.000 0.444 164 A N -0.590 122.274 122.820 0.074 0.000 1.930 164 A HA 0.036 4.361 4.320 0.008 0.000 0.217 164 A C 2.215 179.926 177.584 0.212 0.000 1.175 164 A CA 1.724 53.810 52.037 0.081 0.000 0.627 164 A CB -0.803 18.137 19.000 -0.100 0.000 0.815 164 A HN 0.367 nan 8.150 nan 0.000 0.443 165 V N -0.149 119.909 119.914 0.240 0.000 2.307 165 V HA -0.218 3.907 4.120 0.008 0.000 0.245 165 V C 3.067 179.298 176.094 0.229 0.000 1.045 165 V CA 1.840 64.282 62.300 0.236 0.000 1.024 165 V CB -1.318 30.597 31.823 0.153 0.000 0.651 165 V HN 0.603 nan 8.190 nan 0.000 0.449 166 A N -0.206 122.717 122.820 0.172 0.000 1.883 166 A HA -0.320 4.005 4.320 0.008 0.000 0.217 166 A C 2.209 179.913 177.584 0.201 0.000 1.186 166 A CA 2.721 54.852 52.037 0.157 0.000 0.624 166 A CB -0.567 18.494 19.000 0.102 0.000 0.822 166 A HN 0.513 nan 8.150 nan 0.000 0.444 167 M N -1.633 118.084 119.600 0.194 0.000 2.077 167 M HA -0.028 4.457 4.480 0.008 0.000 0.261 167 M C 1.914 178.369 176.300 0.258 0.000 1.070 167 M CA 2.103 57.532 55.300 0.216 0.000 1.125 167 M CB -0.626 32.066 32.600 0.154 0.000 1.339 167 M HN 0.400 nan 8.290 nan 0.000 0.409 168 F N 0.728 120.756 119.950 0.131 0.000 2.120 168 F HA -0.205 4.326 4.527 0.007 0.000 0.300 168 F C 2.064 177.938 175.800 0.123 0.000 1.095 168 F CA 2.078 60.148 58.000 0.115 0.000 1.249 168 F CB -0.718 38.353 39.000 0.118 0.000 0.995 168 F HN 0.263 nan 8.300 nan 0.000 0.480 169 A N -0.427 122.577 122.820 0.308 0.000 1.877 169 A HA -0.264 4.060 4.320 0.008 0.000 0.216 169 A C 2.096 179.740 177.584 0.100 0.000 1.186 169 A CA 1.734 53.892 52.037 0.202 0.000 0.620 169 A CB -1.747 17.388 19.000 0.224 0.000 0.822 169 A HN 0.645 nan 8.150 nan 0.000 0.443 170 Y N 0.751 121.080 120.300 0.048 0.000 2.097 170 Y HA -0.220 4.335 4.550 0.008 0.000 0.282 170 Y C 2.347 178.260 175.900 0.020 0.000 1.152 170 Y CA 2.120 60.247 58.100 0.046 0.000 1.136 170 Y CB -0.554 37.954 38.460 0.081 0.000 0.975 170 Y HN 0.057 nan 8.280 nan 0.000 0.498 171 V N 0.682 120.514 119.914 -0.137 0.000 2.295 171 V HA -0.312 3.813 4.120 0.008 0.000 0.246 171 V C 2.151 178.087 176.094 -0.263 0.000 1.049 171 V CA 2.309 64.489 62.300 -0.200 0.000 1.024 171 V CB -0.908 30.842 31.823 -0.121 0.000 0.648 171 V HN 0.472 nan 8.190 nan 0.000 0.447 172 D N 0.425 120.598 120.400 -0.378 0.000 2.116 172 D HA -0.151 4.493 4.640 0.008 0.000 0.193 172 D C 2.153 178.338 176.300 -0.191 0.000 0.998 172 D CA 1.729 55.536 54.000 -0.322 0.000 0.836 172 D CB -0.495 40.020 40.800 -0.474 0.000 0.951 172 D HN 0.364 nan 8.370 nan 0.000 0.449 173 G N -0.221 108.477 108.800 -0.170 0.000 2.408 173 G HA2 -0.200 3.765 3.960 0.008 0.000 0.217 173 G HA3 -0.200 3.765 3.960 0.008 0.000 0.217 173 G C 1.541 176.318 174.900 -0.206 0.000 1.150 173 G CA 0.730 45.749 45.100 -0.134 0.000 0.776 173 G HN 0.317 nan 8.290 nan 0.000 0.542 174 L N 0.651 121.679 121.223 -0.324 0.000 2.005 174 L HA 0.134 4.479 4.340 0.008 0.000 0.207 174 L C 2.771 179.466 176.870 -0.290 0.000 1.072 174 L CA 1.211 55.804 54.840 -0.412 0.000 0.744 174 L CB -0.415 41.263 42.059 -0.635 0.000 0.895 174 L HN 0.228 nan 8.230 nan 0.000 0.433 175 I N -0.840 119.617 120.570 -0.188 0.000 2.118 175 I HA -0.401 3.774 4.170 0.008 0.000 0.241 175 I C 2.730 178.763 176.117 -0.140 0.000 1.070 175 I CA 1.637 62.877 61.300 -0.101 0.000 1.327 175 I CB -0.371 37.573 38.000 -0.093 0.000 1.034 175 I HN 0.263 nan 8.210 nan 0.000 0.405 176 R N 0.279 120.602 120.500 -0.295 0.000 2.091 176 R HA -0.191 4.154 4.340 0.008 0.000 0.238 176 R C 2.582 178.851 176.300 -0.051 0.000 1.136 176 R CA 1.276 57.215 56.100 -0.268 0.000 0.959 176 R CB -0.161 29.991 30.300 -0.246 0.000 0.856 176 R HN 0.160 nan 8.270 nan 0.000 0.437 177 R N -0.198 120.256 120.500 -0.077 0.000 2.083 177 R HA -0.209 4.136 4.340 0.008 0.000 0.237 177 R C 1.823 178.096 176.300 -0.046 0.000 1.137 177 R CA 1.937 57.996 56.100 -0.068 0.000 0.951 177 R CB -0.824 29.400 30.300 -0.126 0.000 0.851 177 R HN 0.420 nan 8.270 nan 0.000 0.434 178 W N 0.961 122.130 121.300 -0.218 0.000 2.418 178 W HA -0.055 4.610 4.660 0.009 0.000 0.292 178 W C 1.861 178.313 176.519 -0.112 0.000 1.213 178 W CA 0.879 58.106 57.345 -0.197 0.000 1.283 178 W CB -0.355 28.941 29.460 -0.274 0.000 1.119 178 W HN 0.010 nan 8.180 nan 0.000 0.542 179 L N 0.396 121.624 121.223 0.008 0.000 2.081 179 L HA -0.254 4.091 4.340 0.008 0.000 0.212 179 L C 2.377 179.137 176.870 -0.184 0.000 1.080 179 L CA 1.259 56.034 54.840 -0.108 0.000 0.754 179 L CB -1.034 41.083 42.059 0.096 0.000 0.893 179 L HN 0.171 nan 8.230 nan 0.000 0.433 180 L N -0.882 120.262 121.223 -0.132 0.000 2.084 180 L HA 0.053 4.397 4.340 0.008 0.000 0.202 180 L C 0.835 177.562 176.870 -0.238 0.000 1.074 180 L CA 1.574 56.289 54.840 -0.208 0.000 0.757 180 L CB 0.220 42.186 42.059 -0.155 0.000 0.918 180 L HN 0.050 nan 8.230 nan 0.000 0.444 181 L N 0.336 121.420 121.223 -0.232 0.000 2.495 181 L HA 0.291 4.635 4.340 0.008 0.000 0.248 181 L C -1.850 174.848 176.870 -0.286 0.000 1.229 181 L CA -1.172 53.540 54.840 -0.214 0.000 0.942 181 L CB 0.993 42.976 42.059 -0.127 0.000 1.242 181 L HN 0.004 nan 8.230 nan 0.000 0.484 182 P HA -0.108 nan 4.420 nan 0.000 0.214 182 P C 0.732 177.898 177.300 -0.223 0.000 1.162 182 P CA 0.995 63.639 63.100 -0.761 0.000 0.874 182 P CB 0.287 31.428 31.700 -0.932 0.000 0.784 183 D N -0.746 119.565 120.400 -0.148 0.000 2.407 183 D HA -0.070 4.575 4.640 0.008 0.000 0.234 183 D C 1.719 178.018 176.300 -0.002 0.000 1.029 183 D CA 0.826 54.805 54.000 -0.035 0.000 0.937 183 D CB 0.045 40.819 40.800 -0.044 0.000 0.882 183 D HN 0.293 nan 8.370 nan 0.000 0.531 184 S N -0.972 114.723 115.700 -0.008 0.000 2.370 184 S HA -0.007 4.468 4.470 0.008 0.000 0.214 184 S C 0.948 175.598 174.600 0.085 0.000 1.033 184 S CA -0.055 58.160 58.200 0.025 0.000 0.941 184 S CB 0.170 63.368 63.200 -0.003 0.000 0.886 184 S HN -0.073 nan 8.310 nan 0.000 0.521 185 V N 3.406 123.384 119.914 0.108 0.000 2.348 185 V HA 0.340 4.465 4.120 0.008 0.000 0.270 185 V C -0.680 175.534 176.094 0.200 0.000 1.037 185 V CA -0.563 61.820 62.300 0.139 0.000 0.872 185 V CB 0.746 32.524 31.823 -0.074 0.000 1.002 185 V HN 0.498 nan 8.190 nan 0.000 0.464 186 D N 4.414 124.941 120.400 0.211 0.000 2.398 186 D HA 0.043 4.687 4.640 0.008 0.000 0.250 186 D C 0.716 177.086 176.300 0.118 0.000 1.287 186 D CA -0.108 53.994 54.000 0.171 0.000 0.992 186 D CB 0.938 41.828 40.800 0.150 0.000 1.071 186 D HN 0.365 nan 8.370 nan 0.000 0.514 187 L N 4.042 125.192 121.223 -0.121 0.000 2.313 187 L HA 0.095 4.439 4.340 0.008 0.000 0.214 187 L C 1.622 178.383 176.870 -0.183 0.000 1.119 187 L CA 0.897 55.515 54.840 -0.370 0.000 0.809 187 L CB -0.209 41.266 42.059 -0.974 0.000 0.933 187 L HN 0.488 nan 8.230 nan 0.000 0.449 188 L N -1.736 119.431 121.223 -0.094 0.000 2.477 188 L HA 0.320 4.665 4.340 0.008 0.000 0.220 188 L C 1.913 178.795 176.870 0.020 0.000 1.106 188 L CA 1.185 56.005 54.840 -0.035 0.000 0.851 188 L CB -0.205 41.842 42.059 -0.022 0.000 0.994 188 L HN 0.152 nan 8.230 nan 0.000 0.462 189 G N -1.666 107.160 108.800 0.044 0.000 2.559 189 G HA2 -0.069 3.896 3.960 0.008 0.000 0.209 189 G HA3 -0.069 3.896 3.960 0.008 0.000 0.209 189 G C 0.920 175.844 174.900 0.040 0.000 1.151 189 G CA 0.304 45.430 45.100 0.043 0.000 0.824 189 G HN 0.345 nan 8.290 nan 0.000 0.543 190 D N 0.706 121.147 120.400 0.068 0.000 2.342 190 D HA 0.059 4.704 4.640 0.008 0.000 0.221 190 D C 2.226 178.551 176.300 0.041 0.000 1.101 190 D CA -0.124 53.875 54.000 -0.001 0.000 0.837 190 D CB 1.202 41.943 40.800 -0.098 0.000 0.938 190 D HN 0.104 nan 8.370 nan 0.000 0.508 191 V N 1.687 121.673 119.914 0.120 0.000 2.439 191 V HA -0.316 3.809 4.120 0.008 0.000 0.253 191 V C 1.975 178.173 176.094 0.173 0.000 1.074 191 V CA 2.013 64.410 62.300 0.162 0.000 1.076 191 V CB -0.132 31.754 31.823 0.105 0.000 0.664 191 V HN 0.222 nan 8.190 nan 0.000 0.461 192 E N -0.452 119.799 120.200 0.085 0.000 2.106 192 E HA -0.231 4.123 4.350 0.008 0.000 0.192 192 E C 2.204 178.816 176.600 0.019 0.000 0.984 192 E CA 1.286 57.722 56.400 0.060 0.000 0.806 192 E CB -0.247 29.467 29.700 0.023 0.000 0.750 192 E HN 0.622 nan 8.360 nan 0.000 0.458 193 K N 0.210 120.555 120.400 -0.092 0.000 2.148 193 K HA -0.113 4.211 4.320 0.008 0.000 0.204 193 K C 1.831 178.310 176.600 -0.201 0.000 1.050 193 K CA 1.150 57.300 56.287 -0.229 0.000 0.942 193 K CB -0.093 32.144 32.500 -0.439 0.000 0.724 193 K HN 0.218 nan 8.250 nan 0.000 0.446 194 W N 0.338 121.661 121.300 0.038 0.000 2.409 194 W HA -0.120 4.546 4.660 0.009 0.000 0.299 194 W C 2.051 178.730 176.519 0.266 0.000 1.203 194 W CA 0.053 57.452 57.345 0.090 0.000 1.298 194 W CB -0.358 29.010 29.460 -0.154 0.000 1.127 194 W HN -0.223 nan 8.180 nan 0.000 0.528 195 V N 0.878 121.076 119.914 0.473 0.000 2.358 195 V HA -0.287 3.838 4.120 0.008 0.000 0.246 195 V C 2.041 178.279 176.094 0.238 0.000 1.047 195 V CA 2.561 65.110 62.300 0.415 0.000 1.035 195 V CB -1.591 30.411 31.823 0.299 0.000 0.658 195 V HN 0.419 nan 8.190 nan 0.000 0.452 196 D N -1.060 119.423 120.400 0.139 0.000 2.149 196 D HA -0.201 4.443 4.640 0.008 0.000 0.201 196 D C 2.148 178.450 176.300 0.003 0.000 0.972 196 D CA 1.785 55.814 54.000 0.048 0.000 0.835 196 D CB -0.826 39.979 40.800 0.009 0.000 0.966 196 D HN 0.495 nan 8.370 nan 0.000 0.476 197 T N -0.168 114.385 114.554 -0.002 0.000 2.699 197 T HA 0.006 4.360 4.350 0.008 0.000 0.268 197 T C 2.358 176.923 174.700 -0.226 0.000 1.036 197 T CA 1.555 63.605 62.100 -0.085 0.000 1.147 197 T CB -0.527 68.322 68.868 -0.031 0.000 0.862 197 T HN 0.513 nan 8.240 nan 0.000 0.446 198 G N 1.008 109.653 108.800 -0.259 0.000 2.394 198 G HA2 -0.046 3.919 3.960 0.008 0.000 0.214 198 G HA3 -0.046 3.919 3.960 0.008 0.000 0.214 198 G C 1.508 176.318 174.900 -0.150 0.000 1.176 198 G CA 0.221 45.048 45.100 -0.455 0.000 0.786 198 G HN 0.428 nan 8.290 nan 0.000 0.533 199 L N 0.646 121.849 121.223 -0.032 0.000 2.079 199 L HA -0.100 4.245 4.340 0.008 0.000 0.210 199 L C 2.557 179.408 176.870 -0.032 0.000 1.081 199 L CA 1.198 56.032 54.840 -0.010 0.000 0.752 199 L CB -0.445 41.623 42.059 0.015 0.000 0.896 199 L HN 0.122 nan 8.230 nan 0.000 0.433 200 D N -0.200 120.171 120.400 -0.048 0.000 2.133 200 D HA -0.285 4.359 4.640 0.008 0.000 0.195 200 D C 2.114 178.382 176.300 -0.054 0.000 0.997 200 D CA 1.425 55.396 54.000 -0.049 0.000 0.840 200 D CB -0.206 40.559 40.800 -0.059 0.000 0.947 200 D HN 0.300 nan 8.370 nan 0.000 0.452 201 M N 0.112 119.662 119.600 -0.083 0.000 2.149 201 M HA -0.168 4.316 4.480 0.008 0.000 0.261 201 M C 1.779 178.057 176.300 -0.036 0.000 1.064 201 M CA 1.275 56.533 55.300 -0.071 0.000 1.102 201 M CB 0.044 32.576 32.600 -0.113 0.000 1.369 201 M HN 0.009 nan 8.290 nan 0.000 0.408 202 L N -0.350 120.856 121.223 -0.029 0.000 2.131 202 L HA -0.134 4.210 4.340 0.008 0.000 0.206 202 L C 2.452 179.317 176.870 -0.008 0.000 1.087 202 L CA 1.051 55.886 54.840 -0.009 0.000 0.767 202 L CB -0.649 41.410 42.059 -0.000 0.000 0.917 202 L HN 0.401 nan 8.230 nan 0.000 0.441 203 R N -0.046 120.446 120.500 -0.013 0.000 2.210 203 R HA 0.077 4.422 4.340 0.008 0.000 0.203 203 R C 1.762 178.055 176.300 -0.011 0.000 1.010 203 R CA 0.577 56.671 56.100 -0.011 0.000 1.008 203 R CB -0.082 30.212 30.300 -0.011 0.000 0.923 203 R HN 0.300 nan 8.270 nan 0.000 0.469 204 L N 0.168 121.381 121.223 -0.015 0.000 2.537 204 L HA 0.197 4.541 4.340 0.008 0.000 0.224 204 L C 0.789 177.653 176.870 -0.011 0.000 1.065 204 L CA -0.224 54.608 54.840 -0.014 0.000 0.860 204 L CB 0.459 42.507 42.059 -0.019 0.000 1.086 204 L HN 0.017 nan 8.230 nan 0.000 0.482 205 S N 1.056 116.750 115.700 -0.010 0.000 2.509 205 S HA 0.088 4.562 4.470 0.008 0.000 0.287 205 S C -1.472 173.128 174.600 0.000 0.000 1.248 205 S CA -1.166 57.031 58.200 -0.005 0.000 1.089 205 S CB 0.804 64.002 63.200 -0.003 0.000 0.900 205 S HN -0.035 nan 8.310 nan 0.000 0.496 206 P HA 0.031 nan 4.420 nan 0.000 0.219 206 P C 1.265 178.569 177.300 0.006 0.000 1.150 206 P CA 0.887 63.989 63.100 0.003 0.000 0.814 206 P CB 0.015 31.717 31.700 0.003 0.000 0.787 207 A N -0.336 122.489 122.820 0.008 0.000 2.024 207 A HA -0.146 4.178 4.320 0.008 0.000 0.220 207 A C 2.003 179.596 177.584 0.016 0.000 1.164 207 A CA 1.324 53.368 52.037 0.013 0.000 0.643 207 A CB -1.613 17.396 19.000 0.015 0.000 0.806 207 A HN 0.178 nan 8.150 nan 0.000 0.451 208 L N -1.234 119.997 121.223 0.014 0.000 2.591 208 L HA 0.103 4.447 4.340 0.008 0.000 0.228 208 L C 0.934 177.812 176.870 0.014 0.000 1.133 208 L CA -0.125 54.725 54.840 0.018 0.000 0.880 208 L CB -0.099 41.970 42.059 0.018 0.000 1.033 208 L HN 0.255 nan 8.230 nan 0.000 0.450 209 R N 0.069 120.576 120.500 0.011 0.000 2.536 209 R HA 0.492 4.837 4.340 0.008 0.000 0.279 209 R C -0.506 175.799 176.300 0.009 0.000 1.001 209 R CA -0.584 55.521 56.100 0.008 0.000 1.027 209 R CB 0.988 31.291 30.300 0.005 0.000 1.096 209 R HN -0.189 nan 8.270 nan 0.000 0.502 210 K N 0.000 120.404 120.400 0.007 0.000 2.780 210 K HA 0.000 4.325 4.320 0.008 0.000 0.191 210 K CA 0.000 56.291 56.287 0.007 0.000 0.838 210 K CB 0.000 32.504 32.500 0.007 0.000 1.064 210 K HN 0.000 nan 8.250 nan 0.000 0.543