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 2yqh_1_A DATA FIRST_RESID 3 DATA SEQUENCE VKSQQQIIDS FKQANQDQLF QYYDSLTIDQ QQEFIDQLST IEEPAKLIST DATA SEQUENCE VEQAIQXXXX XXXXRNFTQL PNEQTASTLD LSKDILQNWT ELGLKAIGNG DATA SEQUENCE EVAVLLMAGG QGTRLGSSAP KGCFNIELPS QKSLFQIQAE KILKIEQLAQ DATA SEQUENCE QYLKSTKKPI INWYIMTSGP TRNATESFFI ENNYFGLNSH QVIFFNQGTL DATA SEQUENCE PCFNLQGNKI LLELKNSICQ SPDGNGGLYK ALKDNGILDD LNSKGIKHIH DATA SEQUENCE MYCVDNCLVK VADPIFIGFA IAKKFDLATK VVRKRDANES VGLIVLDQDN DATA SEQUENCE QKPCVIEYSE ISQELANKKD PQDSSKLFLR AANIVNHYYS VEFLNKMIPK DATA SEQUENCE WISSQKYLPF HIAKKKIPSL NXXXXEFYKP TEPNGIKLEQ FIFDVFPSVE DATA SEQUENCE LNKFGCLEVD RLDEFSPLKN ADGAKNDTPT TCRNHYLERS SKWVIQNGGV DATA SEQUENCE IDNQGLVEVD SKTSYGGEGL EFVNGKHFKN GDII 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 3 V HA 0.000 nan 4.120 nan 0.000 0.244 3 V C 0.000 176.109 176.094 0.024 0.000 1.182 3 V CA 0.000 62.316 62.300 0.026 0.000 1.235 3 V CB 0.000 31.841 31.823 0.030 0.000 1.184 4 K N 0.646 121.064 120.400 0.029 0.000 2.166 4 K HA 0.948 5.318 4.320 0.083 0.000 0.245 4 K C 0.397 177.012 176.600 0.025 0.000 0.967 4 K CA -0.168 56.133 56.287 0.025 0.000 0.863 4 K CB 1.447 33.964 32.500 0.028 0.000 1.107 4 K HN 2.372 nan 8.250 nan 0.000 0.436 5 S N -0.209 115.501 115.700 0.017 0.000 2.608 5 S HA -0.021 4.498 4.470 0.083 0.000 0.261 5 S C 1.316 175.925 174.600 0.014 0.000 1.314 5 S CA 0.440 58.650 58.200 0.016 0.000 0.992 5 S CB 0.938 64.143 63.200 0.008 0.000 0.935 5 S HN 0.786 nan 8.310 nan 0.000 0.564 6 Q N 0.073 119.885 119.800 0.020 0.000 2.045 6 Q HA -0.287 4.103 4.340 0.083 0.000 0.206 6 Q C 2.200 178.177 176.000 -0.038 0.000 0.991 6 Q CA 2.273 58.088 55.803 0.020 0.000 0.851 6 Q CB -0.386 28.387 28.738 0.057 0.000 0.911 6 Q HN 0.883 nan 8.270 nan 0.000 0.418 7 Q N 0.243 120.017 119.800 -0.043 0.000 2.084 7 Q HA -0.194 4.196 4.340 0.083 0.000 0.202 7 Q C 1.926 177.876 176.000 -0.083 0.000 0.978 7 Q CA 2.127 57.880 55.803 -0.085 0.000 0.844 7 Q CB -0.017 28.687 28.738 -0.057 0.000 0.898 7 Q HN 0.480 nan 8.270 nan 0.000 0.426 8 Q N -0.717 119.059 119.800 -0.040 0.000 2.124 8 Q HA -0.137 4.253 4.340 0.083 0.000 0.202 8 Q C 1.952 177.952 176.000 -0.000 0.000 0.977 8 Q CA 1.201 56.990 55.803 -0.024 0.000 0.850 8 Q CB -0.099 28.635 28.738 -0.007 0.000 0.901 8 Q HN 0.356 nan 8.270 nan 0.000 0.429 9 I N 0.658 121.241 120.570 0.022 0.000 2.252 9 I HA -0.241 3.979 4.170 0.083 0.000 0.245 9 I C 1.966 178.171 176.117 0.146 0.000 1.102 9 I CA 1.176 62.548 61.300 0.120 0.000 1.385 9 I CB -0.070 37.986 38.000 0.093 0.000 1.064 9 I HN 0.175 nan 8.210 nan 0.000 0.414 10 I N 0.123 120.631 120.570 -0.104 0.000 2.226 10 I HA -0.306 3.914 4.170 0.083 0.000 0.245 10 I C 1.953 177.923 176.117 -0.245 0.000 1.100 10 I CA 1.326 62.376 61.300 -0.415 0.000 1.374 10 I CB -0.617 36.935 38.000 -0.745 0.000 1.057 10 I HN 0.222 nan 8.210 nan 0.000 0.413 11 D N 0.695 121.009 120.400 -0.144 0.000 2.097 11 D HA -0.156 4.533 4.640 0.083 0.000 0.195 11 D C 2.414 178.698 176.300 -0.025 0.000 0.989 11 D CA 1.916 55.862 54.000 -0.089 0.000 0.827 11 D CB -0.357 40.400 40.800 -0.072 0.000 0.966 11 D HN 0.349 nan 8.370 nan 0.000 0.456 12 S N 0.002 115.698 115.700 -0.007 0.000 2.370 12 S HA -0.195 4.325 4.470 0.083 0.000 0.226 12 S C 2.125 176.666 174.600 -0.098 0.000 1.033 12 S CA 0.836 58.997 58.200 -0.064 0.000 1.011 12 S CB -0.964 62.174 63.200 -0.104 0.000 0.852 12 S HN 0.165 nan 8.310 nan 0.000 0.457 13 F N 1.986 121.965 119.950 0.048 0.000 2.186 13 F HA 0.175 4.752 4.527 0.083 0.000 0.299 13 F C 2.660 178.544 175.800 0.141 0.000 1.090 13 F CA 1.121 59.193 58.000 0.121 0.000 1.307 13 F CB -0.220 38.922 39.000 0.237 0.000 1.019 13 F HN 0.140 nan 8.300 nan 0.000 0.489 14 K N -0.275 120.283 120.400 0.263 0.000 2.057 14 K HA -0.160 4.210 4.320 0.083 0.000 0.206 14 K C 2.217 178.864 176.600 0.078 0.000 1.050 14 K CA 1.355 57.738 56.287 0.159 0.000 0.935 14 K CB -0.275 32.243 32.500 0.030 0.000 0.715 14 K HN 0.111 nan 8.250 nan 0.000 0.439 15 Q N -0.601 119.217 119.800 0.031 0.000 2.291 15 Q HA -0.018 4.371 4.340 0.083 0.000 0.205 15 Q C 1.703 177.706 176.000 0.005 0.000 0.970 15 Q CA 1.116 56.922 55.803 0.004 0.000 0.876 15 Q CB -0.069 28.657 28.738 -0.021 0.000 0.935 15 Q HN 0.464 nan 8.270 nan 0.000 0.455 16 A N 0.746 123.569 122.820 0.005 0.000 2.327 16 A HA 0.148 4.518 4.320 0.083 0.000 0.228 16 A C 0.406 178.025 177.584 0.059 0.000 1.275 16 A CA -0.070 51.969 52.037 0.003 0.000 0.875 16 A CB -0.291 18.669 19.000 -0.066 0.000 0.925 16 A HN 0.544 nan 8.150 nan 0.000 0.493 17 N N -0.455 118.289 118.700 0.073 0.000 2.741 17 N HA -0.133 4.657 4.740 0.083 0.000 0.250 17 N C -0.417 175.161 175.510 0.113 0.000 1.115 17 N CA 0.946 54.047 53.050 0.084 0.000 0.724 17 N CB -0.921 37.605 38.487 0.065 0.000 1.090 17 N HN 0.594 nan 8.380 nan 0.000 0.558 18 Q N 0.167 120.064 119.800 0.161 0.000 2.286 18 Q HA 0.153 4.542 4.340 0.083 0.000 0.281 18 Q C 0.380 176.485 176.000 0.175 0.000 0.897 18 Q CA -0.036 55.864 55.803 0.161 0.000 1.023 18 Q CB 0.026 28.904 28.738 0.234 0.000 1.151 18 Q HN 0.334 nan 8.270 nan 0.000 0.445 19 D N 0.943 121.454 120.400 0.186 0.000 2.265 19 D HA -0.213 4.477 4.640 0.083 0.000 0.208 19 D C 1.876 178.270 176.300 0.156 0.000 0.977 19 D CA 0.906 55.048 54.000 0.237 0.000 0.871 19 D CB 0.259 41.145 40.800 0.144 0.000 0.925 19 D HN 0.282 nan 8.370 nan 0.000 0.485 20 Q N 1.000 120.838 119.800 0.063 0.000 2.364 20 Q HA -0.124 4.265 4.340 0.083 0.000 0.207 20 Q C 1.797 177.778 176.000 -0.031 0.000 0.970 20 Q CA 0.862 56.675 55.803 0.016 0.000 0.888 20 Q CB -0.521 28.227 28.738 0.016 0.000 0.951 20 Q HN 0.392 nan 8.270 nan 0.000 0.469 21 L N -0.503 120.619 121.223 -0.169 0.000 2.275 21 L HA 0.018 4.408 4.340 0.083 0.000 0.215 21 L C 0.980 177.619 176.870 -0.386 0.000 1.119 21 L CA 0.740 55.370 54.840 -0.351 0.000 0.790 21 L CB -0.230 41.374 42.059 -0.758 0.000 0.919 21 L HN 0.074 nan 8.230 nan 0.000 0.443 22 F N -1.341 118.707 119.950 0.162 0.000 2.684 22 F HA 0.139 4.716 4.527 0.083 0.000 0.298 22 F C 2.074 177.948 175.800 0.122 0.000 1.120 22 F CA -0.226 57.886 58.000 0.187 0.000 1.332 22 F CB -0.104 38.909 39.000 0.021 0.000 0.986 22 F HN 0.000 nan 8.300 nan 0.000 0.524 23 Q N 0.243 120.098 119.800 0.093 0.000 2.096 23 Q HA -0.202 4.187 4.340 0.083 0.000 0.204 23 Q C 0.709 176.544 176.000 -0.275 0.000 0.982 23 Q CA 1.993 57.674 55.803 -0.202 0.000 0.850 23 Q CB -0.020 28.398 28.738 -0.534 0.000 0.901 23 Q HN 0.595 nan 8.270 nan 0.000 0.422 24 Y N -2.204 118.178 120.300 0.136 0.000 2.584 24 Y HA 0.084 4.684 4.550 0.083 0.000 0.254 24 Y C 1.063 177.048 175.900 0.141 0.000 1.177 24 Y CA -0.579 57.579 58.100 0.097 0.000 1.216 24 Y CB -0.256 38.215 38.460 0.019 0.000 1.172 24 Y HN 0.151 nan 8.280 nan 0.000 0.529 25 Y N 1.943 122.401 120.300 0.263 0.000 2.102 25 Y HA -0.317 4.282 4.550 0.083 0.000 0.280 25 Y C 1.579 177.583 175.900 0.174 0.000 1.178 25 Y CA 2.084 60.347 58.100 0.273 0.000 1.146 25 Y CB -0.126 38.567 38.460 0.389 0.000 0.968 25 Y HN 0.113 nan 8.280 nan 0.000 0.504 26 D N -1.126 119.423 120.400 0.248 0.000 2.310 26 D HA -0.114 4.576 4.640 0.083 0.000 0.212 26 D C 2.113 178.439 176.300 0.044 0.000 0.965 26 D CA 1.380 55.455 54.000 0.125 0.000 0.879 26 D CB -0.366 40.521 40.800 0.144 0.000 0.921 26 D HN 0.471 nan 8.370 nan 0.000 0.510 27 S N -0.718 115.017 115.700 0.057 0.000 2.575 27 S HA 0.126 4.646 4.470 0.083 0.000 0.215 27 S C 0.832 175.421 174.600 -0.018 0.000 0.966 27 S CA -0.397 57.823 58.200 0.034 0.000 0.911 27 S CB -0.060 63.187 63.200 0.078 0.000 0.780 27 S HN 0.054 nan 8.310 nan 0.000 0.514 28 L N 2.825 124.005 121.223 -0.072 0.000 2.418 28 L HA 0.379 4.769 4.340 0.083 0.000 0.265 28 L C 1.146 177.942 176.870 -0.122 0.000 1.143 28 L CA -0.718 54.049 54.840 -0.122 0.000 0.809 28 L CB 0.795 42.731 42.059 -0.206 0.000 1.124 28 L HN 0.239 nan 8.230 nan 0.000 0.456 29 T N -1.944 112.550 114.554 -0.099 0.000 2.748 29 T HA 0.184 4.584 4.350 0.083 0.000 0.304 29 T C 1.252 175.897 174.700 -0.091 0.000 1.041 29 T CA -0.402 61.652 62.100 -0.076 0.000 1.033 29 T CB 0.793 69.626 68.868 -0.058 0.000 0.995 29 T HN 0.441 nan 8.240 nan 0.000 0.536 30 I N 0.172 120.706 120.570 -0.060 0.000 2.315 30 I HA -0.100 4.120 4.170 0.083 0.000 0.248 30 I C 2.422 178.521 176.117 -0.031 0.000 1.117 30 I CA 1.633 62.905 61.300 -0.047 0.000 1.404 30 I CB -0.421 37.568 38.000 -0.017 0.000 1.071 30 I HN 0.813 nan 8.210 nan 0.000 0.419 31 D N 0.192 120.576 120.400 -0.027 0.000 2.144 31 D HA -0.201 4.488 4.640 0.083 0.000 0.200 31 D C 2.248 178.540 176.300 -0.014 0.000 0.978 31 D CA 1.139 55.131 54.000 -0.013 0.000 0.833 31 D CB 0.163 40.954 40.800 -0.015 0.000 0.961 31 D HN 0.301 nan 8.370 nan 0.000 0.470 32 Q N -0.350 119.423 119.800 -0.045 0.000 2.119 32 Q HA -0.177 4.213 4.340 0.083 0.000 0.201 32 Q C 2.277 178.263 176.000 -0.023 0.000 0.972 32 Q CA 1.045 56.813 55.803 -0.057 0.000 0.847 32 Q CB -0.019 28.655 28.738 -0.105 0.000 0.903 32 Q HN 0.460 nan 8.270 nan 0.000 0.433 33 Q N 0.450 120.205 119.800 -0.076 0.000 2.050 33 Q HA -0.206 4.184 4.340 0.083 0.000 0.202 33 Q C 2.104 178.218 176.000 0.190 0.000 0.980 33 Q CA 1.279 57.049 55.803 -0.055 0.000 0.840 33 Q CB -0.063 28.484 28.738 -0.318 0.000 0.898 33 Q HN 0.438 nan 8.270 nan 0.000 0.424 34 Q N 0.467 120.333 119.800 0.110 0.000 2.124 34 Q HA -0.218 4.172 4.340 0.083 0.000 0.202 34 Q C 1.863 177.939 176.000 0.128 0.000 0.977 34 Q CA 1.241 57.115 55.803 0.119 0.000 0.850 34 Q CB -0.002 28.777 28.738 0.069 0.000 0.901 34 Q HN 0.262 nan 8.270 nan 0.000 0.429 35 E N 0.292 120.561 120.200 0.114 0.000 2.106 35 E HA -0.123 4.277 4.350 0.083 0.000 0.192 35 E C 1.349 178.070 176.600 0.201 0.000 0.984 35 E CA 0.823 57.289 56.400 0.111 0.000 0.806 35 E CB -0.149 29.588 29.700 0.062 0.000 0.750 35 E HN 0.374 nan 8.360 nan 0.000 0.458 36 F N 0.049 120.028 119.950 0.048 0.000 2.113 36 F HA -0.219 4.358 4.527 0.083 0.000 0.297 36 F C 1.686 177.526 175.800 0.067 0.000 1.103 36 F CA 0.459 58.497 58.000 0.063 0.000 1.248 36 F CB 0.100 39.192 39.000 0.153 0.000 0.999 36 F HN 0.049 nan 8.300 nan 0.000 0.475 37 I N 0.788 121.472 120.570 0.191 0.000 2.163 37 I HA -0.323 3.897 4.170 0.083 0.000 0.243 37 I C 1.998 178.128 176.117 0.022 0.000 1.085 37 I CA 1.523 62.843 61.300 0.033 0.000 1.347 37 I CB -1.499 36.568 38.000 0.111 0.000 1.044 37 I HN 0.185 nan 8.210 nan 0.000 0.408 38 D N 0.328 120.771 120.400 0.072 0.000 2.123 38 D HA -0.252 4.438 4.640 0.083 0.000 0.196 38 D C 2.140 178.468 176.300 0.046 0.000 0.992 38 D CA 1.273 55.308 54.000 0.058 0.000 0.833 38 D CB -0.304 40.534 40.800 0.063 0.000 0.954 38 D HN 0.483 nan 8.370 nan 0.000 0.455 39 Q N 0.211 120.047 119.800 0.060 0.000 2.084 39 Q HA -0.118 4.271 4.340 0.083 0.000 0.202 39 Q C 2.284 178.276 176.000 -0.013 0.000 0.978 39 Q CA 0.871 56.704 55.803 0.050 0.000 0.844 39 Q CB -0.114 28.691 28.738 0.113 0.000 0.898 39 Q HN 0.295 nan 8.270 nan 0.000 0.426 40 L N 0.270 121.413 121.223 -0.133 0.000 2.275 40 L HA -0.089 4.301 4.340 0.083 0.000 0.215 40 L C 2.420 179.309 176.870 0.032 0.000 1.119 40 L CA 0.527 55.214 54.840 -0.256 0.000 0.790 40 L CB -0.168 41.474 42.059 -0.694 0.000 0.919 40 L HN 0.163 nan 8.230 nan 0.000 0.443 41 S N -0.583 115.144 115.700 0.045 0.000 2.402 41 S HA -0.141 4.378 4.470 0.083 0.000 0.229 41 S C 2.057 176.716 174.600 0.098 0.000 1.021 41 S CA 1.693 59.949 58.200 0.093 0.000 0.974 41 S CB -0.227 63.011 63.200 0.064 0.000 0.800 41 S HN 0.635 nan 8.310 nan 0.000 0.484 42 T N -0.054 114.549 114.554 0.082 0.000 3.113 42 T HA 0.153 4.552 4.350 0.083 0.000 0.263 42 T C 0.538 175.299 174.700 0.101 0.000 1.143 42 T CA 0.341 62.490 62.100 0.081 0.000 1.090 42 T CB -0.586 68.322 68.868 0.066 0.000 0.922 42 T HN 0.254 nan 8.240 nan 0.000 0.521 43 I N 2.447 123.102 120.570 0.142 0.000 2.281 43 I HA 0.387 4.607 4.170 0.083 0.000 0.293 43 I C 0.794 176.993 176.117 0.136 0.000 1.085 43 I CA -0.474 60.928 61.300 0.169 0.000 1.257 43 I CB 0.227 38.394 38.000 0.278 0.000 1.430 43 I HN 0.325 nan 8.210 nan 0.000 0.489 44 E N 4.822 125.083 120.200 0.102 0.000 2.299 44 E HA 0.424 4.824 4.350 0.083 0.000 0.272 44 E C 0.744 177.375 176.600 0.051 0.000 1.043 44 E CA 0.156 56.598 56.400 0.070 0.000 0.895 44 E CB 0.270 30.012 29.700 0.071 0.000 1.011 44 E HN 0.816 nan 8.360 nan 0.000 0.432 45 E N 2.456 122.661 120.200 0.008 0.000 2.393 45 E HA -0.153 4.247 4.350 0.083 0.000 0.169 45 E C -1.065 175.507 176.600 -0.047 0.000 1.591 45 E CA 0.601 56.985 56.400 -0.027 0.000 0.661 45 E CB -2.423 27.277 29.700 -0.000 0.000 1.097 45 E HN 0.605 nan 8.360 nan 0.000 0.356 46 P HA -0.169 nan 4.420 nan 0.000 0.216 46 P C 1.768 178.993 177.300 -0.125 0.000 1.153 46 P CA 1.836 64.803 63.100 -0.222 0.000 0.848 46 P CB -0.103 31.098 31.700 -0.832 0.000 0.787 47 A N 0.814 123.543 122.820 -0.151 0.000 1.865 47 A HA -0.213 4.157 4.320 0.083 0.000 0.217 47 A C 2.587 180.158 177.584 -0.021 0.000 1.191 47 A CA 3.301 55.291 52.037 -0.078 0.000 0.623 47 A CB -1.698 17.254 19.000 -0.080 0.000 0.826 47 A HN 0.286 nan 8.150 nan 0.000 0.444 48 K N -0.451 119.940 120.400 -0.015 0.000 1.969 48 K HA -0.062 4.308 4.320 0.083 0.000 0.216 48 K C 2.049 178.679 176.600 0.050 0.000 1.048 48 K CA 1.825 58.117 56.287 0.009 0.000 0.948 48 K CB -1.544 30.961 32.500 0.008 0.000 0.726 48 K HN 0.649 nan 8.250 nan 0.000 0.442 49 L N 1.173 122.452 121.223 0.093 0.000 2.010 49 L HA -0.217 4.173 4.340 0.083 0.000 0.219 49 L C 2.892 179.866 176.870 0.173 0.000 1.077 49 L CA 3.062 58.015 54.840 0.189 0.000 0.773 49 L CB -0.860 41.331 42.059 0.221 0.000 0.892 49 L HN 0.522 nan 8.230 nan 0.000 0.436 50 I N -2.062 118.603 120.570 0.158 0.000 2.286 50 I HA -0.235 3.985 4.170 0.083 0.000 0.248 50 I C 2.701 178.847 176.117 0.049 0.000 1.115 50 I CA 2.189 63.584 61.300 0.158 0.000 1.392 50 I CB -1.581 36.529 38.000 0.183 0.000 1.065 50 I HN 0.601 nan 8.210 nan 0.000 0.418 51 S N -0.349 115.374 115.700 0.038 0.000 2.345 51 S HA -0.245 4.275 4.470 0.083 0.000 0.220 51 S C 2.335 176.932 174.600 -0.004 0.000 1.031 51 S CA 2.529 60.734 58.200 0.008 0.000 0.996 51 S CB -0.779 62.420 63.200 -0.000 0.000 0.882 51 S HN 0.740 nan 8.310 nan 0.000 0.445 52 T N 2.101 116.666 114.554 0.019 0.000 2.665 52 T HA -0.102 4.298 4.350 0.083 0.000 0.268 52 T C 1.862 176.585 174.700 0.039 0.000 1.035 52 T CA 1.696 63.802 62.100 0.011 0.000 1.151 52 T CB -0.656 68.236 68.868 0.040 0.000 0.862 52 T HN 0.306 nan 8.240 nan 0.000 0.438 53 V N 1.762 121.693 119.914 0.028 0.000 2.261 53 V HA -0.162 4.008 4.120 0.083 0.000 0.246 53 V C 3.102 179.115 176.094 -0.136 0.000 1.047 53 V CA 2.437 64.656 62.300 -0.134 0.000 1.015 53 V CB -1.568 29.912 31.823 -0.572 0.000 0.642 53 V HN 0.701 nan 8.190 nan 0.000 0.446 54 E N -0.219 119.916 120.200 -0.110 0.000 2.065 54 E HA -0.362 4.038 4.350 0.083 0.000 0.201 54 E C 2.087 178.652 176.600 -0.058 0.000 1.016 54 E CA 1.977 58.334 56.400 -0.071 0.000 0.818 54 E CB -0.834 28.845 29.700 -0.036 0.000 0.749 54 E HN 0.672 nan 8.360 nan 0.000 0.453 55 Q N -0.765 119.005 119.800 -0.051 0.000 2.096 55 Q HA -0.080 4.310 4.340 0.083 0.000 0.204 55 Q C 2.545 178.507 176.000 -0.064 0.000 0.982 55 Q CA 1.656 57.427 55.803 -0.054 0.000 0.850 55 Q CB -0.512 28.189 28.738 -0.060 0.000 0.901 55 Q HN 0.646 nan 8.270 nan 0.000 0.422 56 A N 0.365 123.145 122.820 -0.066 0.000 2.172 56 A HA -0.034 4.336 4.320 0.083 0.000 0.216 56 A C 2.170 179.711 177.584 -0.073 0.000 1.154 56 A CA 1.372 53.364 52.037 -0.075 0.000 0.701 56 A CB -0.850 18.125 19.000 -0.042 0.000 0.789 56 A HN 0.353 nan 8.150 nan 0.000 0.465 57 I N -1.691 118.840 120.570 -0.066 0.000 2.494 57 I HA 0.348 4.568 4.170 0.083 0.000 0.250 57 I C 1.845 177.938 176.117 -0.039 0.000 1.112 57 I CA 1.613 62.881 61.300 -0.054 0.000 1.438 57 I CB -1.766 36.202 38.000 -0.055 0.000 1.111 57 I HN 0.688 nan 8.210 nan 0.000 0.431 68 N N 2.560 120.860 118.700 -0.668 0.000 2.469 68 N HA 0.609 5.399 4.740 0.083 0.000 0.253 68 N C -1.203 173.974 175.510 -0.555 0.000 0.970 68 N CA -0.134 52.642 53.050 -0.455 0.000 0.940 68 N CB 1.278 39.641 38.487 -0.207 0.000 1.128 68 N HN 0.498 nan 8.380 nan 0.000 0.503 69 F N -0.134 119.868 119.950 0.087 0.000 2.546 69 F HA 0.469 5.041 4.527 0.075 0.000 0.320 69 F C 1.021 176.907 175.800 0.142 0.000 1.076 69 F CA -0.701 57.346 58.000 0.078 0.000 0.928 69 F CB 2.395 41.424 39.000 0.048 0.000 1.189 69 F HN 0.160 nan 8.300 nan 0.000 0.465 70 T N 0.177 114.898 114.554 0.277 0.000 2.669 70 T HA 0.393 4.792 4.350 0.083 0.000 0.283 70 T C -1.149 173.526 174.700 -0.043 0.000 1.019 70 T CA -0.580 61.639 62.100 0.197 0.000 1.039 70 T CB 1.440 70.436 68.868 0.213 0.000 1.374 70 T HN 0.611 nan 8.240 nan 0.000 0.523 71 Q N 0.972 120.710 119.800 -0.104 0.000 2.227 71 Q HA 0.484 4.874 4.340 0.083 0.000 0.245 71 Q C -0.755 175.231 176.000 -0.023 0.000 0.926 71 Q CA -0.960 54.757 55.803 -0.143 0.000 0.895 71 Q CB 0.995 29.630 28.738 -0.172 0.000 1.230 71 Q HN 0.345 nan 8.270 nan 0.000 0.450 72 L N 3.765 124.980 121.223 -0.013 0.000 2.514 72 L HA 0.079 4.469 4.340 0.083 0.000 0.280 72 L C -1.846 175.053 176.870 0.048 0.000 1.223 72 L CA -0.976 53.885 54.840 0.034 0.000 0.864 72 L CB -0.349 41.751 42.059 0.068 0.000 1.118 72 L HN 0.535 nan 8.230 nan 0.000 0.494 73 P HA 0.008 nan 4.420 nan 0.000 0.269 73 P C 0.174 177.518 177.300 0.073 0.000 1.215 73 P CA -0.181 62.957 63.100 0.064 0.000 0.780 73 P CB 0.506 32.244 31.700 0.063 0.000 0.898 74 N N 1.728 120.470 118.700 0.070 0.000 2.272 74 N HA -0.204 4.586 4.740 0.083 0.000 0.185 74 N C 1.819 177.389 175.510 0.100 0.000 1.014 74 N CA 1.958 55.055 53.050 0.078 0.000 0.870 74 N CB -0.404 38.123 38.487 0.067 0.000 0.975 74 N HN 0.581 nan 8.380 nan 0.000 0.433 75 E N -0.260 120.000 120.200 0.100 0.000 2.347 75 E HA -0.062 4.337 4.350 0.083 0.000 0.196 75 E C 1.507 178.204 176.600 0.161 0.000 1.008 75 E CA 0.921 57.394 56.400 0.121 0.000 0.852 75 E CB -0.492 29.269 29.700 0.101 0.000 0.783 75 E HN 0.426 nan 8.360 nan 0.000 0.505 76 Q N -0.079 119.804 119.800 0.140 0.000 2.319 76 Q HA 0.117 4.507 4.340 0.083 0.000 0.202 76 Q C 0.849 176.939 176.000 0.150 0.000 0.896 76 Q CA 0.920 56.797 55.803 0.123 0.000 0.942 76 Q CB 0.589 29.392 28.738 0.108 0.000 1.083 76 Q HN 0.656 nan 8.270 nan 0.000 0.510 77 T N -2.165 112.492 114.554 0.172 0.000 2.940 77 T HA 0.882 5.281 4.350 0.083 0.000 0.288 77 T C -0.425 174.393 174.700 0.197 0.000 1.033 77 T CA -0.582 61.612 62.100 0.157 0.000 1.033 77 T CB 2.445 71.367 68.868 0.089 0.000 1.079 77 T HN 0.080 nan 8.240 nan 0.000 0.496 78 A N 0.668 123.560 122.820 0.120 0.000 2.601 78 A HA 0.818 5.188 4.320 0.083 0.000 0.291 78 A C -0.673 176.902 177.584 -0.016 0.000 1.075 78 A CA -0.749 51.352 52.037 0.108 0.000 0.671 78 A CB 1.398 20.528 19.000 0.216 0.000 1.277 78 A HN 1.355 nan 8.150 nan 0.000 0.417 79 S N -0.684 115.014 115.700 -0.003 0.000 2.575 79 S HA 0.522 5.041 4.470 0.083 0.000 0.278 79 S C 0.852 175.429 174.600 -0.039 0.000 1.139 79 S CA 0.447 58.622 58.200 -0.041 0.000 0.954 79 S CB 1.311 64.494 63.200 -0.029 0.000 1.054 79 S HN 1.820 nan 8.310 nan 0.000 0.483 80 T N 2.823 117.346 114.554 -0.053 0.000 3.035 80 T HA 0.057 4.457 4.350 0.083 0.000 0.268 80 T C 1.584 176.256 174.700 -0.047 0.000 1.109 80 T CA 0.722 62.795 62.100 -0.045 0.000 1.119 80 T CB -0.461 68.382 68.868 -0.041 0.000 0.900 80 T HN 0.592 nan 8.240 nan 0.000 0.503 81 L N 0.436 121.633 121.223 -0.043 0.000 2.492 81 L HA 0.167 4.557 4.340 0.083 0.000 0.223 81 L C 1.654 178.501 176.870 -0.037 0.000 1.132 81 L CA 0.713 55.531 54.840 -0.037 0.000 0.850 81 L CB -0.159 41.881 42.059 -0.032 0.000 0.966 81 L HN 0.218 nan 8.230 nan 0.000 0.454 82 D N -0.688 119.688 120.400 -0.040 0.000 2.479 82 D HA 0.211 4.901 4.640 0.083 0.000 0.221 82 D C 0.760 177.025 176.300 -0.059 0.000 1.104 82 D CA 0.113 54.089 54.000 -0.039 0.000 0.849 82 D CB 0.849 41.635 40.800 -0.023 0.000 1.072 82 D HN 0.157 nan 8.370 nan 0.000 0.502 83 L N 1.920 123.092 121.223 -0.086 0.000 2.417 83 L HA 0.148 4.538 4.340 0.083 0.000 0.268 83 L C 1.084 177.866 176.870 -0.147 0.000 1.158 83 L CA -0.449 54.305 54.840 -0.142 0.000 0.819 83 L CB 0.894 42.812 42.059 -0.235 0.000 1.112 83 L HN -0.074 nan 8.230 nan 0.000 0.458 84 S N 1.065 116.669 115.700 -0.159 0.000 2.579 84 S HA 0.152 4.672 4.470 0.083 0.000 0.275 84 S C 1.123 175.626 174.600 -0.162 0.000 1.345 84 S CA -0.077 58.041 58.200 -0.137 0.000 1.031 84 S CB 1.254 64.377 63.200 -0.128 0.000 0.892 84 S HN 0.678 nan 8.310 nan 0.000 0.529 85 K N 1.078 121.404 120.400 -0.124 0.000 2.211 85 K HA -0.139 4.231 4.320 0.083 0.000 0.204 85 K C 1.474 177.988 176.600 -0.145 0.000 1.047 85 K CA 1.983 58.197 56.287 -0.122 0.000 0.935 85 K CB -1.337 31.111 32.500 -0.088 0.000 0.728 85 K HN 0.791 nan 8.250 nan 0.000 0.452 86 D N 0.154 120.468 120.400 -0.145 0.000 2.117 86 D HA -0.012 4.677 4.640 0.083 0.000 0.198 86 D C 1.864 178.031 176.300 -0.222 0.000 0.982 86 D CA 1.034 54.946 54.000 -0.147 0.000 0.828 86 D CB -0.030 40.700 40.800 -0.116 0.000 0.967 86 D HN 0.514 nan 8.370 nan 0.000 0.464 87 I N 0.507 120.890 120.570 -0.312 0.000 2.353 87 I HA -0.188 4.032 4.170 0.083 0.000 0.248 87 I C 2.310 177.985 176.117 -0.738 0.000 1.119 87 I CA 0.514 61.489 61.300 -0.542 0.000 1.417 87 I CB -0.005 37.636 38.000 -0.599 0.000 1.078 87 I HN -0.041 nan 8.210 nan 0.000 0.421 88 L N 0.036 120.959 121.223 -0.499 0.000 2.093 88 L HA -0.234 4.156 4.340 0.083 0.000 0.208 88 L C 2.639 179.405 176.870 -0.174 0.000 1.085 88 L CA 1.336 55.984 54.840 -0.320 0.000 0.755 88 L CB -0.621 41.327 42.059 -0.185 0.000 0.904 88 L HN 0.350 nan 8.230 nan 0.000 0.435 89 Q N 0.529 120.225 119.800 -0.173 0.000 2.079 89 Q HA -0.242 4.148 4.340 0.083 0.000 0.200 89 Q C 2.095 178.030 176.000 -0.109 0.000 0.974 89 Q CA 1.750 57.480 55.803 -0.123 0.000 0.840 89 Q CB -0.115 28.559 28.738 -0.107 0.000 0.898 89 Q HN 0.495 nan 8.270 nan 0.000 0.430 90 N N -0.620 118.000 118.700 -0.133 0.000 2.120 90 N HA -0.172 4.618 4.740 0.083 0.000 0.188 90 N C 1.340 176.900 175.510 0.083 0.000 1.024 90 N CA 1.342 54.358 53.050 -0.058 0.000 0.852 90 N CB -0.142 38.294 38.487 -0.086 0.000 1.003 90 N HN 0.380 nan 8.380 nan 0.000 0.424 91 W N 1.413 122.665 121.300 -0.080 0.000 2.388 91 W HA 0.021 4.732 4.660 0.084 0.000 0.294 91 W C 2.499 178.946 176.519 -0.120 0.000 1.212 91 W CA 0.691 57.987 57.345 -0.081 0.000 1.271 91 W CB -1.364 28.076 29.460 -0.033 0.000 1.126 91 W HN 0.056 nan 8.180 nan 0.000 0.535 92 T N 0.434 115.034 114.554 0.078 0.000 2.684 92 T HA -0.223 4.177 4.350 0.083 0.000 0.267 92 T C 1.536 176.117 174.700 -0.198 0.000 1.036 92 T CA 2.026 64.087 62.100 -0.066 0.000 1.148 92 T CB -0.225 68.575 68.868 -0.114 0.000 0.863 92 T HN 0.202 nan 8.240 nan 0.000 0.436 93 E N 0.503 120.551 120.200 -0.254 0.000 2.072 93 E HA -0.022 4.378 4.350 0.083 0.000 0.191 93 E C 2.230 178.688 176.600 -0.236 0.000 0.985 93 E CA 0.752 56.861 56.400 -0.485 0.000 0.801 93 E CB -0.251 29.239 29.700 -0.350 0.000 0.750 93 E HN 0.396 nan 8.360 nan 0.000 0.452 94 L N 0.061 121.240 121.223 -0.074 0.000 2.083 94 L HA -0.137 4.253 4.340 0.083 0.000 0.209 94 L C 2.473 179.295 176.870 -0.080 0.000 1.083 94 L CA 1.189 56.007 54.840 -0.037 0.000 0.752 94 L CB -0.535 41.508 42.059 -0.026 0.000 0.899 94 L HN 0.254 nan 8.230 nan 0.000 0.433 95 G N -0.159 108.580 108.800 -0.102 0.000 2.394 95 G HA2 -0.145 3.865 3.960 0.083 0.000 0.215 95 G HA3 -0.145 3.865 3.960 0.083 0.000 0.215 95 G C 1.603 176.453 174.900 -0.083 0.000 1.165 95 G CA 0.249 45.285 45.100 -0.106 0.000 0.784 95 G HN 0.216 nan 8.290 nan 0.000 0.535 96 L N 0.266 121.408 121.223 -0.135 0.000 2.141 96 L HA -0.007 4.383 4.340 0.083 0.000 0.209 96 L C 2.750 179.652 176.870 0.053 0.000 1.094 96 L CA 1.336 56.119 54.840 -0.094 0.000 0.763 96 L CB -0.257 41.658 42.059 -0.239 0.000 0.908 96 L HN 0.248 nan 8.230 nan 0.000 0.437 97 K N 0.705 121.155 120.400 0.085 0.000 2.025 97 K HA -0.155 4.215 4.320 0.083 0.000 0.207 97 K C 2.189 178.854 176.600 0.108 0.000 1.049 97 K CA 1.276 57.669 56.287 0.175 0.000 0.933 97 K CB -0.076 32.541 32.500 0.195 0.000 0.714 97 K HN 0.216 nan 8.250 nan 0.000 0.438 98 A N 1.427 124.290 122.820 0.072 0.000 1.902 98 A HA -0.121 4.248 4.320 0.083 0.000 0.217 98 A C 2.099 179.754 177.584 0.118 0.000 1.181 98 A CA 1.464 53.566 52.037 0.108 0.000 0.623 98 A CB -0.576 18.465 19.000 0.070 0.000 0.818 98 A HN 0.364 nan 8.150 nan 0.000 0.443 99 I N -0.352 120.267 120.570 0.083 0.000 2.179 99 I HA -0.207 4.013 4.170 0.083 0.000 0.242 99 I C 2.684 178.850 176.117 0.081 0.000 1.088 99 I CA 1.220 62.569 61.300 0.082 0.000 1.357 99 I CB -0.687 37.339 38.000 0.043 0.000 1.051 99 I HN 0.402 nan 8.210 nan 0.000 0.409 100 G N 0.707 109.557 108.800 0.084 0.000 2.470 100 G HA2 -0.206 3.803 3.960 0.083 0.000 0.220 100 G HA3 -0.206 3.803 3.960 0.083 0.000 0.220 100 G C 1.261 176.204 174.900 0.072 0.000 1.121 100 G CA 0.581 45.729 45.100 0.081 0.000 0.766 100 G HN 0.356 nan 8.290 nan 0.000 0.553 101 N N 0.518 119.267 118.700 0.082 0.000 2.270 101 N HA 0.095 4.885 4.740 0.083 0.000 0.198 101 N C 1.561 177.116 175.510 0.075 0.000 1.117 101 N CA 0.743 53.836 53.050 0.073 0.000 0.845 101 N CB 0.496 39.029 38.487 0.078 0.000 0.980 101 N HN 0.350 nan 8.380 nan 0.000 0.486 102 G N 1.623 110.473 108.800 0.083 0.000 2.160 102 G HA2 -0.289 3.721 3.960 0.083 0.000 0.251 102 G HA3 -0.289 3.721 3.960 0.083 0.000 0.251 102 G C 0.480 175.441 174.900 0.101 0.000 1.008 102 G CA 0.239 45.390 45.100 0.085 0.000 0.724 102 G HN 0.472 nan 8.290 nan 0.000 0.514 103 E N -1.077 119.200 120.200 0.129 0.000 2.474 103 E HA 0.300 4.699 4.350 0.083 0.000 0.195 103 E C 0.409 177.133 176.600 0.206 0.000 1.039 103 E CA 0.036 56.523 56.400 0.146 0.000 0.881 103 E CB 1.041 30.846 29.700 0.175 0.000 0.970 103 E HN 0.348 nan 8.360 nan 0.000 0.486 104 V N 1.425 121.464 119.914 0.208 0.000 2.448 104 V HA 0.624 4.794 4.120 0.083 0.000 0.295 104 V C -0.210 176.023 176.094 0.232 0.000 1.025 104 V CA -0.714 61.734 62.300 0.247 0.000 0.859 104 V CB 1.444 33.402 31.823 0.225 0.000 0.988 104 V HN 0.150 nan 8.190 nan 0.000 0.431 105 A N 4.397 127.382 122.820 0.275 0.000 2.430 105 A HA 0.958 5.328 4.320 0.083 0.000 0.300 105 A C -1.185 176.624 177.584 0.374 0.000 1.124 105 A CA -0.656 51.574 52.037 0.320 0.000 0.766 105 A CB 2.144 21.384 19.000 0.400 0.000 1.328 105 A HN 0.605 nan 8.150 nan 0.000 0.424 106 V N 1.133 121.301 119.914 0.424 0.000 2.540 106 V HA 0.451 4.621 4.120 0.083 0.000 0.302 106 V C -1.207 175.214 176.094 0.544 0.000 1.035 106 V CA -0.434 62.148 62.300 0.469 0.000 0.873 106 V CB 1.494 33.567 31.823 0.417 0.000 0.992 106 V HN 0.693 nan 8.190 nan 0.000 0.428 107 L N 5.370 126.847 121.223 0.423 0.000 2.294 107 L HA 0.558 4.948 4.340 0.083 0.000 0.283 107 L C -0.564 176.417 176.870 0.185 0.000 1.015 107 L CA -0.110 54.935 54.840 0.341 0.000 0.831 107 L CB 1.340 43.540 42.059 0.235 0.000 1.217 107 L HN 0.567 nan 8.230 nan 0.000 0.420 108 L N 4.762 126.074 121.223 0.149 0.000 2.282 108 L HA 0.553 4.943 4.340 0.083 0.000 0.288 108 L C -0.340 176.473 176.870 -0.096 0.000 1.033 108 L CA -0.104 54.664 54.840 -0.121 0.000 0.807 108 L CB 1.203 43.273 42.059 0.018 0.000 1.209 108 L HN 0.548 nan 8.230 nan 0.000 0.423 109 M N 5.720 125.231 119.600 -0.148 0.000 2.261 109 M HA 0.298 4.828 4.480 0.083 0.000 0.349 109 M C 1.077 177.335 176.300 -0.069 0.000 1.305 109 M CA -0.176 55.070 55.300 -0.090 0.000 1.240 109 M CB 1.208 33.775 32.600 -0.054 0.000 1.394 109 M HN 0.862 nan 8.290 nan 0.000 0.438 110 A N 2.836 125.634 122.820 -0.037 0.000 2.067 110 A HA 0.403 4.773 4.320 0.083 0.000 0.217 110 A C 1.352 178.932 177.584 -0.008 0.000 1.156 110 A CA 0.986 53.039 52.037 0.027 0.000 0.683 110 A CB -0.579 18.528 19.000 0.179 0.000 0.808 110 A HN 0.974 nan 8.150 nan 0.000 0.455 111 G N -1.856 106.928 108.800 -0.027 0.000 2.569 111 G HA2 0.161 4.171 3.960 0.083 0.000 0.259 111 G HA3 0.161 4.171 3.960 0.083 0.000 0.259 111 G C 0.600 175.493 174.900 -0.012 0.000 1.263 111 G CA -0.078 45.008 45.100 -0.025 0.000 0.928 111 G HN 1.459 nan 8.290 nan 0.000 0.572 112 G N -1.935 106.858 108.800 -0.012 0.000 3.135 112 G HA2 0.834 4.844 3.960 0.083 0.000 0.159 112 G HA3 0.834 4.844 3.960 0.083 0.000 0.159 112 G C 0.509 175.405 174.900 -0.006 0.000 1.244 112 G CA 1.188 46.286 45.100 -0.004 0.000 0.965 112 G HN 1.990 nan 8.290 nan 0.000 0.599 113 Q N -0.793 119.005 119.800 -0.004 0.000 2.395 113 Q HA 0.453 4.843 4.340 0.083 0.000 0.271 113 Q C 1.121 177.114 176.000 -0.012 0.000 1.026 113 Q CA 0.128 55.929 55.803 -0.004 0.000 0.900 113 Q CB 0.169 28.907 28.738 -0.000 0.000 1.266 113 Q HN 1.559 nan 8.270 nan 0.000 0.430 114 G N 0.400 109.199 108.800 -0.001 0.000 3.414 114 G HA2 0.347 4.357 3.960 0.083 0.000 0.258 114 G HA3 0.347 4.357 3.960 0.083 0.000 0.258 114 G C 1.252 176.150 174.900 -0.004 0.000 1.348 114 G CA 1.029 46.121 45.100 -0.012 0.000 1.319 114 G HN 1.265 nan 8.290 nan 0.000 0.555 115 T N 0.840 115.390 114.554 -0.006 0.000 2.620 115 T HA -0.278 4.121 4.350 0.083 0.000 0.267 115 T C 2.154 176.845 174.700 -0.016 0.000 1.044 115 T CA 1.768 63.866 62.100 -0.003 0.000 1.161 115 T CB -0.331 68.534 68.868 -0.005 0.000 0.862 115 T HN 0.407 nan 8.240 nan 0.000 0.438 116 R N 0.386 120.864 120.500 -0.037 0.000 2.159 116 R HA 0.013 4.403 4.340 0.083 0.000 0.237 116 R C 2.005 178.260 176.300 -0.075 0.000 1.131 116 R CA 1.016 57.085 56.100 -0.051 0.000 0.982 116 R CB -0.446 29.818 30.300 -0.060 0.000 0.868 116 R HN 0.606 nan 8.270 nan 0.000 0.453 117 L N -1.063 120.097 121.223 -0.106 0.000 2.591 117 L HA 0.236 4.626 4.340 0.083 0.000 0.228 117 L C 1.176 178.054 176.870 0.013 0.000 1.133 117 L CA 0.497 55.240 54.840 -0.163 0.000 0.880 117 L CB 0.321 42.106 42.059 -0.457 0.000 1.033 117 L HN 0.510 nan 8.230 nan 0.000 0.450 118 G N 0.483 109.306 108.800 0.037 0.000 2.134 118 G HA2 -0.233 3.777 3.960 0.083 0.000 0.209 118 G HA3 -0.233 3.777 3.960 0.083 0.000 0.209 118 G C 0.150 175.106 174.900 0.094 0.000 0.993 118 G CA 0.141 45.281 45.100 0.066 0.000 0.669 118 G HN 0.443 nan 8.290 nan 0.000 0.519 119 S N -1.219 114.547 115.700 0.110 0.000 2.526 119 S HA 0.793 5.313 4.470 0.083 0.000 0.293 119 S C 0.786 175.413 174.600 0.045 0.000 1.092 119 S CA 0.396 58.650 58.200 0.090 0.000 0.980 119 S CB 2.231 65.527 63.200 0.160 0.000 1.048 119 S HN 0.402 nan 8.310 nan 0.000 0.483 120 S N 0.996 116.708 115.700 0.020 0.000 2.478 120 S HA 0.317 4.837 4.470 0.083 0.000 0.222 120 S C 1.204 175.805 174.600 0.002 0.000 1.008 120 S CA 0.330 58.534 58.200 0.007 0.000 0.928 120 S CB -0.359 62.840 63.200 -0.000 0.000 0.781 120 S HN 1.048 nan 8.310 nan 0.000 0.518 121 A N 2.607 125.425 122.820 -0.005 0.000 2.386 121 A HA 0.421 4.791 4.320 0.083 0.000 0.246 121 A C -2.559 175.015 177.584 -0.016 0.000 1.089 121 A CA -1.142 50.880 52.037 -0.026 0.000 0.790 121 A CB -0.498 18.459 19.000 -0.070 0.000 1.042 121 A HN 0.103 nan 8.150 nan 0.000 0.497 122 P HA 0.066 nan 4.420 nan 0.000 0.268 122 P C 0.590 177.858 177.300 -0.052 0.000 1.205 122 P CA -0.082 63.022 63.100 0.006 0.000 0.771 122 P CB 0.558 32.325 31.700 0.112 0.000 0.858 123 K N 2.808 123.167 120.400 -0.069 0.000 2.160 123 K HA -0.173 4.197 4.320 0.083 0.000 0.206 123 K C 1.957 178.418 176.600 -0.232 0.000 1.047 123 K CA 2.047 58.272 56.287 -0.103 0.000 0.930 123 K CB -0.872 31.558 32.500 -0.117 0.000 0.720 123 K HN 0.661 nan 8.250 nan 0.000 0.450 124 G N 0.007 108.477 108.800 -0.549 0.000 2.471 124 G HA2 -0.211 3.799 3.960 0.083 0.000 0.219 124 G HA3 -0.211 3.799 3.960 0.083 0.000 0.219 124 G C 1.330 175.810 174.900 -0.700 0.000 1.125 124 G CA 0.817 45.176 45.100 -1.235 0.000 0.775 124 G HN 0.424 nan 8.290 nan 0.000 0.548 125 C N -0.358 118.715 119.300 -0.379 0.000 2.539 125 C HA 0.334 4.843 4.460 0.083 0.000 0.268 125 C C 1.132 175.994 174.990 -0.215 0.000 1.395 125 C CA -1.438 57.318 59.018 -0.436 0.000 1.757 125 C CB -1.559 25.773 27.740 -0.681 0.000 1.851 125 C HN 0.332 nan 8.230 nan 0.000 0.545 126 F N 2.906 122.721 119.950 -0.225 0.000 2.602 126 F HA 0.130 4.707 4.527 0.083 0.000 0.367 126 F C 0.515 176.248 175.800 -0.112 0.000 1.126 126 F CA 0.628 58.538 58.000 -0.149 0.000 1.321 126 F CB 0.275 39.190 39.000 -0.143 0.000 1.094 126 F HN 0.156 nan 8.300 nan 0.000 0.594 127 N N 6.257 124.606 118.700 -0.585 0.000 2.479 127 N HA 0.168 4.957 4.740 0.083 0.000 0.261 127 N C 0.259 175.656 175.510 -0.189 0.000 0.979 127 N CA -0.643 52.229 53.050 -0.297 0.000 0.930 127 N CB 0.502 38.803 38.487 -0.310 0.000 1.172 127 N HN 0.621 nan 8.380 nan 0.000 0.499 128 I N -0.582 119.996 120.570 0.014 0.000 3.680 128 I HA 0.244 4.463 4.170 0.083 0.000 0.306 128 I C -0.387 175.709 176.117 -0.035 0.000 1.260 128 I CA 0.181 61.521 61.300 0.067 0.000 1.201 128 I CB -0.234 37.774 38.000 0.013 0.000 1.009 128 I HN 0.341 nan 8.210 nan 0.000 0.467 129 E N 0.824 120.976 120.200 -0.081 0.000 2.596 129 E HA -0.151 4.248 4.350 0.083 0.000 0.272 129 E C -0.098 176.451 176.600 -0.086 0.000 1.039 129 E CA 0.373 56.727 56.400 -0.078 0.000 0.804 129 E CB -2.146 27.522 29.700 -0.054 0.000 1.373 129 E HN 0.615 nan 8.360 nan 0.000 0.404 130 L N -0.140 121.007 121.223 -0.126 0.000 2.474 130 L HA 0.038 4.427 4.340 0.083 0.000 0.259 130 L C -0.702 176.120 176.870 -0.079 0.000 1.232 130 L CA -1.242 53.514 54.840 -0.138 0.000 0.821 130 L CB -0.065 41.843 42.059 -0.252 0.000 1.108 130 L HN -0.155 nan 8.230 nan 0.000 0.495 131 P HA -0.161 nan 4.420 nan 0.000 0.218 131 P C 1.417 178.706 177.300 -0.018 0.000 1.148 131 P CA 1.304 64.391 63.100 -0.022 0.000 0.822 131 P CB 0.162 31.861 31.700 -0.002 0.000 0.784 132 S N -1.900 113.785 115.700 -0.025 0.000 2.522 132 S HA -0.093 4.427 4.470 0.083 0.000 0.227 132 S C 0.972 175.559 174.600 -0.022 0.000 0.986 132 S CA 0.310 58.503 58.200 -0.011 0.000 0.929 132 S CB -0.826 62.374 63.200 -0.001 0.000 0.769 132 S HN 0.063 nan 8.310 nan 0.000 0.529 133 Q N -0.207 119.565 119.800 -0.048 0.000 2.481 133 Q HA -0.154 4.236 4.340 0.083 0.000 0.258 133 Q C -0.845 175.133 176.000 -0.036 0.000 0.961 133 Q CA 1.075 56.849 55.803 -0.048 0.000 1.121 133 Q CB -2.135 26.587 28.738 -0.027 0.000 1.503 133 Q HN 0.737 nan 8.270 nan 0.000 0.544 134 K N 1.404 121.772 120.400 -0.052 0.000 2.276 134 K HA 0.325 4.694 4.320 0.083 0.000 0.283 134 K C 0.841 177.413 176.600 -0.047 0.000 1.044 134 K CA 0.237 56.502 56.287 -0.036 0.000 0.944 134 K CB 0.726 33.194 32.500 -0.053 0.000 1.012 134 K HN 0.286 nan 8.250 nan 0.000 0.472 135 S N 2.344 118.056 115.700 0.020 0.000 2.596 135 S HA 0.032 4.551 4.470 0.083 0.000 0.260 135 S C 1.245 175.845 174.600 0.001 0.000 1.336 135 S CA -0.672 57.550 58.200 0.037 0.000 0.993 135 S CB 0.447 63.767 63.200 0.200 0.000 0.923 135 S HN 0.422 nan 8.310 nan 0.000 0.567 136 L N 0.189 121.407 121.223 -0.007 0.000 2.012 136 L HA 0.019 4.409 4.340 0.083 0.000 0.210 136 L C 2.276 179.214 176.870 0.112 0.000 1.073 136 L CA 1.539 56.381 54.840 0.004 0.000 0.748 136 L CB -1.715 40.303 42.059 -0.068 0.000 0.891 136 L HN 0.749 nan 8.230 nan 0.000 0.431 137 F N -0.070 119.958 119.950 0.130 0.000 2.120 137 F HA -0.275 4.302 4.527 0.082 0.000 0.300 137 F C 2.760 178.498 175.800 -0.104 0.000 1.095 137 F CA 1.698 59.822 58.000 0.207 0.000 1.249 137 F CB -0.829 38.307 39.000 0.227 0.000 0.995 137 F HN 0.287 nan 8.300 nan 0.000 0.480 138 Q N 0.314 119.894 119.800 -0.367 0.000 2.123 138 Q HA -0.131 4.259 4.340 0.083 0.000 0.199 138 Q C 2.219 178.084 176.000 -0.225 0.000 0.966 138 Q CA 1.411 56.701 55.803 -0.855 0.000 0.845 138 Q CB -0.166 28.046 28.738 -0.877 0.000 0.907 138 Q HN 0.441 nan 8.270 nan 0.000 0.439 139 I N 0.549 121.084 120.570 -0.057 0.000 2.179 139 I HA -0.313 3.907 4.170 0.083 0.000 0.242 139 I C 2.357 178.523 176.117 0.082 0.000 1.088 139 I CA 1.432 62.757 61.300 0.042 0.000 1.357 139 I CB -0.293 37.748 38.000 0.069 0.000 1.051 139 I HN 0.331 nan 8.210 nan 0.000 0.409 140 Q N 0.594 120.491 119.800 0.162 0.000 2.119 140 Q HA -0.135 4.255 4.340 0.083 0.000 0.201 140 Q C 2.449 178.414 176.000 -0.060 0.000 0.972 140 Q CA 1.628 57.518 55.803 0.144 0.000 0.847 140 Q CB -0.253 28.763 28.738 0.465 0.000 0.903 140 Q HN 0.571 nan 8.270 nan 0.000 0.433 141 A N 1.211 124.081 122.820 0.084 0.000 1.898 141 A HA -0.221 4.149 4.320 0.083 0.000 0.216 141 A C 1.777 179.408 177.584 0.080 0.000 1.181 141 A CA 1.460 53.551 52.037 0.090 0.000 0.620 141 A CB -0.306 18.989 19.000 0.491 0.000 0.819 141 A HN 0.321 nan 8.150 nan 0.000 0.442 142 E N -0.702 119.548 120.200 0.084 0.000 2.152 142 E HA -0.159 4.241 4.350 0.083 0.000 0.192 142 E C 1.985 178.641 176.600 0.094 0.000 0.983 142 E CA 1.122 57.583 56.400 0.102 0.000 0.818 142 E CB -0.054 29.705 29.700 0.098 0.000 0.758 142 E HN 0.504 nan 8.360 nan 0.000 0.467 143 K N 1.452 121.888 120.400 0.059 0.000 2.057 143 K HA -0.114 4.256 4.320 0.083 0.000 0.207 143 K C 1.750 178.441 176.600 0.152 0.000 1.049 143 K CA 1.118 57.450 56.287 0.074 0.000 0.931 143 K CB -0.163 32.317 32.500 -0.033 0.000 0.714 143 K HN 0.070 nan 8.250 nan 0.000 0.440 144 I N -0.019 120.558 120.570 0.011 0.000 2.202 144 I HA -0.220 4.000 4.170 0.083 0.000 0.242 144 I C 2.030 178.177 176.117 0.049 0.000 1.091 144 I CA 0.523 61.814 61.300 -0.014 0.000 1.368 144 I CB -0.226 37.650 38.000 -0.207 0.000 1.058 144 I HN 0.139 nan 8.210 nan 0.000 0.410 145 L N 1.219 122.483 121.223 0.069 0.000 2.012 145 L HA -0.251 4.139 4.340 0.083 0.000 0.210 145 L C 2.461 179.383 176.870 0.087 0.000 1.073 145 L CA 1.950 56.842 54.840 0.087 0.000 0.748 145 L CB -0.661 41.464 42.059 0.111 0.000 0.891 145 L HN 0.073 nan 8.230 nan 0.000 0.431 146 K N -0.247 120.225 120.400 0.120 0.000 2.009 146 K HA -0.214 4.156 4.320 0.083 0.000 0.210 146 K C 2.020 178.662 176.600 0.069 0.000 1.049 146 K CA 2.055 58.421 56.287 0.131 0.000 0.929 146 K CB -0.839 31.794 32.500 0.223 0.000 0.714 146 K HN 0.276 nan 8.250 nan 0.000 0.440 147 I N 1.515 122.114 120.570 0.047 0.000 2.361 147 I HA -0.195 4.025 4.170 0.083 0.000 0.251 147 I C 1.677 177.750 176.117 -0.073 0.000 1.133 147 I CA 1.473 62.671 61.300 -0.170 0.000 1.413 147 I CB -0.208 37.619 38.000 -0.288 0.000 1.073 147 I HN 0.317 nan 8.210 nan 0.000 0.424 148 E N -0.430 119.768 120.200 -0.003 0.000 2.110 148 E HA -0.285 4.115 4.350 0.083 0.000 0.193 148 E C 2.158 178.768 176.600 0.016 0.000 0.988 148 E CA 1.302 57.712 56.400 0.016 0.000 0.804 148 E CB -0.139 29.582 29.700 0.036 0.000 0.745 148 E HN 0.623 nan 8.360 nan 0.000 0.458 149 Q N 0.282 120.093 119.800 0.018 0.000 2.079 149 Q HA -0.084 4.305 4.340 0.083 0.000 0.200 149 Q C 2.300 178.306 176.000 0.010 0.000 0.974 149 Q CA 0.838 56.652 55.803 0.020 0.000 0.840 149 Q CB 0.047 28.802 28.738 0.027 0.000 0.898 149 Q HN 0.282 nan 8.270 nan 0.000 0.430 150 L N -0.071 121.142 121.223 -0.016 0.000 2.083 150 L HA -0.177 4.213 4.340 0.083 0.000 0.209 150 L C 2.432 179.308 176.870 0.009 0.000 1.083 150 L CA 0.921 55.744 54.840 -0.028 0.000 0.752 150 L CB -0.550 41.445 42.059 -0.107 0.000 0.899 150 L HN 0.235 nan 8.230 nan 0.000 0.433 151 A N -0.539 122.283 122.820 0.002 0.000 1.898 151 A HA -0.262 4.108 4.320 0.083 0.000 0.216 151 A C 2.277 179.919 177.584 0.098 0.000 1.181 151 A CA 1.640 53.714 52.037 0.061 0.000 0.620 151 A CB -0.538 18.483 19.000 0.035 0.000 0.819 151 A HN 0.475 nan 8.150 nan 0.000 0.442 152 Q N -0.678 119.155 119.800 0.055 0.000 2.084 152 Q HA -0.273 4.116 4.340 0.083 0.000 0.202 152 Q C 2.275 178.298 176.000 0.037 0.000 0.978 152 Q CA 1.916 57.744 55.803 0.041 0.000 0.844 152 Q CB -0.175 28.579 28.738 0.028 0.000 0.898 152 Q HN 0.821 nan 8.270 nan 0.000 0.426 153 Q N -0.757 119.072 119.800 0.047 0.000 2.046 153 Q HA -0.225 4.165 4.340 0.083 0.000 0.200 153 Q C 1.957 177.994 176.000 0.061 0.000 0.975 153 Q CA 1.529 57.357 55.803 0.041 0.000 0.836 153 Q CB -0.291 28.471 28.738 0.041 0.000 0.896 153 Q HN 0.521 nan 8.270 nan 0.000 0.428 154 Y N 0.940 121.226 120.300 -0.023 0.000 2.128 154 Y HA -0.215 4.385 4.550 0.084 0.000 0.284 154 Y C 1.654 177.546 175.900 -0.014 0.000 1.154 154 Y CA 1.698 59.785 58.100 -0.021 0.000 1.149 154 Y CB -0.205 38.239 38.460 -0.027 0.000 0.976 154 Y HN 0.126 nan 8.280 nan 0.000 0.505 155 L N 0.051 121.196 121.223 -0.131 0.000 2.492 155 L HA -0.018 4.372 4.340 0.083 0.000 0.223 155 L C 0.689 177.477 176.870 -0.137 0.000 1.132 155 L CA 0.712 55.427 54.840 -0.207 0.000 0.850 155 L CB -0.345 41.682 42.059 -0.054 0.000 0.966 155 L HN 0.116 nan 8.230 nan 0.000 0.454 156 K N 0.380 120.730 120.400 -0.084 0.000 3.162 156 K HA -0.117 4.253 4.320 0.083 0.000 0.268 156 K C -0.028 176.551 176.600 -0.036 0.000 1.062 156 K CA 0.003 56.257 56.287 -0.055 0.000 0.769 156 K CB -1.736 30.721 32.500 -0.072 0.000 1.274 156 K HN 0.195 nan 8.250 nan 0.000 0.478 157 S N -0.408 115.280 115.700 -0.019 0.000 2.632 157 S HA 0.394 4.914 4.470 0.083 0.000 0.267 157 S C 1.950 176.548 174.600 -0.004 0.000 1.276 157 S CA 0.012 58.207 58.200 -0.009 0.000 0.998 157 S CB 1.390 64.592 63.200 0.003 0.000 0.953 157 S HN 0.488 nan 8.310 nan 0.000 0.547 158 T N 0.572 115.125 114.554 -0.002 0.000 2.942 158 T HA 0.034 4.434 4.350 0.083 0.000 0.265 158 T C 0.596 175.299 174.700 0.004 0.000 1.062 158 T CA 0.960 63.060 62.100 0.000 0.000 1.139 158 T CB -0.351 68.517 68.868 -0.000 0.000 0.883 158 T HN 0.608 nan 8.240 nan 0.000 0.468 159 K N 0.938 121.343 120.400 0.008 0.000 2.443 159 K HA 0.539 4.909 4.320 0.083 0.000 0.251 159 K C -0.969 175.641 176.600 0.017 0.000 0.972 159 K CA -1.150 55.144 56.287 0.012 0.000 0.833 159 K CB 1.761 34.267 32.500 0.011 0.000 1.317 159 K HN 0.202 nan 8.250 nan 0.000 0.441 160 K N 1.247 121.659 120.400 0.020 0.000 2.295 160 K HA 0.256 4.626 4.320 0.083 0.000 0.270 160 K C -2.119 174.499 176.600 0.030 0.000 1.011 160 K CA -1.289 55.014 56.287 0.026 0.000 0.953 160 K CB 0.232 32.750 32.500 0.030 0.000 0.956 160 K HN 0.409 nan 8.250 nan 0.000 0.477 161 P HA 0.145 nan 4.420 nan 0.000 0.274 161 P C -0.498 176.828 177.300 0.045 0.000 1.256 161 P CA -0.432 62.694 63.100 0.042 0.000 0.795 161 P CB 0.523 32.253 31.700 0.050 0.000 1.038 162 I N 1.362 121.962 120.570 0.050 0.000 2.404 162 I HA 0.368 4.588 4.170 0.083 0.000 0.293 162 I C 0.453 176.610 176.117 0.067 0.000 0.992 162 I CA -0.795 60.536 61.300 0.052 0.000 1.149 162 I CB 1.035 39.062 38.000 0.045 0.000 1.315 162 I HN 0.263 nan 8.210 nan 0.000 0.446 163 I N 5.863 126.475 120.570 0.069 0.000 2.405 163 I HA 0.222 4.442 4.170 0.083 0.000 0.280 163 I C -0.008 176.161 176.117 0.086 0.000 1.027 163 I CA -0.525 60.828 61.300 0.090 0.000 1.161 163 I CB 0.708 38.758 38.000 0.083 0.000 1.300 163 I HN 0.496 nan 8.210 nan 0.000 0.463 164 N N 5.182 123.924 118.700 0.070 0.000 2.454 164 N HA -0.012 4.778 4.740 0.083 0.000 0.260 164 N C -0.970 174.555 175.510 0.026 0.000 1.218 164 N CA 0.173 53.191 53.050 -0.052 0.000 0.904 164 N CB 0.539 38.917 38.487 -0.181 0.000 1.065 164 N HN 0.452 nan 8.380 nan 0.000 0.462 165 W N 5.013 126.156 121.300 -0.262 0.000 2.322 165 W HA 0.325 5.034 4.660 0.082 0.000 0.321 165 W C -1.478 174.885 176.519 -0.260 0.000 0.991 165 W CA -1.369 55.904 57.345 -0.119 0.000 1.448 165 W CB -0.276 29.175 29.460 -0.015 0.000 1.239 165 W HN 0.472 nan 8.180 nan 0.000 0.399 166 Y N 6.207 126.633 120.300 0.210 0.000 2.383 166 Y HA 0.366 4.966 4.550 0.083 0.000 0.344 166 Y C 0.606 176.553 175.900 0.079 0.000 0.986 166 Y CA -0.425 57.720 58.100 0.075 0.000 1.175 166 Y CB 0.597 39.102 38.460 0.075 0.000 1.152 166 Y HN 0.050 nan 8.280 nan 0.000 0.511 167 I N 5.216 125.758 120.570 -0.046 0.000 2.330 167 I HA 0.270 4.490 4.170 0.083 0.000 0.289 167 I C -0.233 175.791 176.117 -0.154 0.000 1.001 167 I CA -0.593 60.594 61.300 -0.189 0.000 1.193 167 I CB 1.227 38.889 38.000 -0.564 0.000 1.345 167 I HN 0.575 nan 8.210 nan 0.000 0.461 168 M N 7.917 127.299 119.600 -0.363 0.000 2.077 168 M HA 0.276 4.806 4.480 0.083 0.000 0.348 168 M C 0.001 176.077 176.300 -0.374 0.000 1.252 168 M CA -0.132 54.636 55.300 -0.887 0.000 1.096 168 M CB 0.522 32.558 32.600 -0.939 0.000 1.568 168 M HN 0.721 nan 8.290 nan 0.000 0.456 169 T N 1.494 115.884 114.554 -0.273 0.000 2.952 169 T HA 0.647 5.047 4.350 0.083 0.000 0.286 169 T C 0.188 174.826 174.700 -0.103 0.000 1.024 169 T CA -0.801 61.243 62.100 -0.093 0.000 1.029 169 T CB 1.434 70.300 68.868 -0.003 0.000 1.094 169 T HN 0.708 nan 8.240 nan 0.000 0.515 170 S N 0.225 115.896 115.700 -0.049 0.000 2.617 170 S HA 0.465 4.985 4.470 0.083 0.000 0.269 170 S C 1.754 176.339 174.600 -0.025 0.000 1.292 170 S CA -0.329 57.849 58.200 -0.038 0.000 1.010 170 S CB 0.532 63.721 63.200 -0.019 0.000 0.944 170 S HN 1.138 nan 8.310 nan 0.000 0.536 171 G N 1.644 110.436 108.800 -0.015 0.000 2.469 171 G HA2 -0.126 3.883 3.960 0.083 0.000 0.219 171 G HA3 -0.126 3.883 3.960 0.083 0.000 0.219 171 G C -0.393 174.502 174.900 -0.008 0.000 1.150 171 G CA 0.805 45.902 45.100 -0.006 0.000 0.763 171 G HN 0.752 nan 8.290 nan 0.000 0.561 172 P HA -0.009 nan 4.420 nan 0.000 0.225 172 P C 1.416 178.710 177.300 -0.010 0.000 1.156 172 P CA 1.729 64.823 63.100 -0.009 0.000 0.787 172 P CB -0.016 31.681 31.700 -0.006 0.000 0.802 173 T N -4.179 110.371 114.554 -0.007 0.000 3.069 173 T HA 0.177 4.577 4.350 0.083 0.000 0.252 173 T C 1.811 176.502 174.700 -0.014 0.000 1.053 173 T CA -0.261 61.840 62.100 0.001 0.000 0.964 173 T CB -0.100 68.782 68.868 0.023 0.000 1.005 173 T HN -0.119 nan 8.240 nan 0.000 0.532 174 R N 2.983 123.462 120.500 -0.034 0.000 2.080 174 R HA -0.058 4.332 4.340 0.083 0.000 0.236 174 R C 1.874 178.092 176.300 -0.136 0.000 1.137 174 R CA 1.925 57.979 56.100 -0.076 0.000 0.943 174 R CB -1.148 29.122 30.300 -0.049 0.000 0.846 174 R HN 0.361 nan 8.270 nan 0.000 0.431 175 N N 0.453 119.098 118.700 -0.091 0.000 2.084 175 N HA -0.115 4.675 4.740 0.083 0.000 0.190 175 N C 1.602 177.060 175.510 -0.088 0.000 1.030 175 N CA 1.836 54.827 53.050 -0.099 0.000 0.849 175 N CB -0.628 37.825 38.487 -0.056 0.000 1.012 175 N HN 0.401 nan 8.380 nan 0.000 0.423 176 A N 0.335 123.130 122.820 -0.042 0.000 2.019 176 A HA -0.088 4.281 4.320 0.083 0.000 0.219 176 A C 2.315 179.921 177.584 0.036 0.000 1.164 176 A CA 1.723 53.761 52.037 0.002 0.000 0.644 176 A CB -0.774 18.231 19.000 0.009 0.000 0.805 176 A HN 0.302 nan 8.150 nan 0.000 0.449 177 T N -0.864 113.681 114.554 -0.015 0.000 2.809 177 T HA -0.078 4.322 4.350 0.083 0.000 0.260 177 T C 1.874 176.508 174.700 -0.110 0.000 1.039 177 T CA 1.370 63.489 62.100 0.031 0.000 1.141 177 T CB -0.131 68.746 68.868 0.014 0.000 0.869 177 T HN 0.708 nan 8.240 nan 0.000 0.437 178 E N 0.842 120.737 120.200 -0.509 0.000 2.106 178 E HA -0.102 4.297 4.350 0.083 0.000 0.192 178 E C 2.264 178.727 176.600 -0.229 0.000 0.984 178 E CA 1.085 57.050 56.400 -0.724 0.000 0.806 178 E CB -0.017 29.191 29.700 -0.821 0.000 0.750 178 E HN 0.291 nan 8.360 nan 0.000 0.458 179 S N 0.135 115.766 115.700 -0.115 0.000 2.368 179 S HA -0.140 4.380 4.470 0.083 0.000 0.225 179 S C 1.485 176.077 174.600 -0.013 0.000 1.030 179 S CA 0.962 59.130 58.200 -0.053 0.000 0.999 179 S CB -0.432 62.757 63.200 -0.018 0.000 0.844 179 S HN 0.366 nan 8.310 nan 0.000 0.459 180 F N 1.664 121.567 119.950 -0.079 0.000 2.095 180 F HA -0.142 4.434 4.527 0.083 0.000 0.298 180 F C 1.752 177.424 175.800 -0.214 0.000 1.104 180 F CA 1.283 59.238 58.000 -0.074 0.000 1.232 180 F CB -0.538 38.486 39.000 0.041 0.000 0.987 180 F HN 0.128 nan 8.300 nan 0.000 0.475 181 F N 0.226 120.034 119.950 -0.237 0.000 2.134 181 F HA -0.186 4.391 4.527 0.083 0.000 0.299 181 F C 2.358 177.618 175.800 -0.900 0.000 1.097 181 F CA 1.642 59.316 58.000 -0.544 0.000 1.264 181 F CB -0.775 38.057 39.000 -0.279 0.000 1.001 181 F HN -0.059 nan 8.300 nan 0.000 0.479 182 I N -0.262 120.002 120.570 -0.511 0.000 2.179 182 I HA -0.271 3.948 4.170 0.083 0.000 0.242 182 I C 2.472 178.371 176.117 -0.363 0.000 1.088 182 I CA 1.573 62.595 61.300 -0.464 0.000 1.357 182 I CB -0.402 37.483 38.000 -0.192 0.000 1.051 182 I HN 0.053 nan 8.210 nan 0.000 0.409 183 E N 1.448 121.454 120.200 -0.324 0.000 2.160 183 E HA -0.230 4.170 4.350 0.083 0.000 0.195 183 E C 1.459 177.820 176.600 -0.398 0.000 0.991 183 E CA 1.540 57.767 56.400 -0.289 0.000 0.810 183 E CB -0.196 29.359 29.700 -0.242 0.000 0.742 183 E HN 0.396 nan 8.360 nan 0.000 0.466 184 N N 0.582 118.890 118.700 -0.653 0.000 2.268 184 N HA -0.022 4.768 4.740 0.083 0.000 0.204 184 N C -0.205 174.921 175.510 -0.639 0.000 1.124 184 N CA 0.433 53.017 53.050 -0.777 0.000 0.838 184 N CB 0.122 37.750 38.487 -1.432 0.000 0.994 184 N HN 0.152 nan 8.380 nan 0.000 0.489 185 N N 0.786 119.224 118.700 -0.436 0.000 2.721 185 N HA -0.277 4.513 4.740 0.083 0.000 0.249 185 N C -0.857 174.641 175.510 -0.019 0.000 1.072 185 N CA 0.507 53.462 53.050 -0.160 0.000 0.710 185 N CB -1.885 36.562 38.487 -0.067 0.000 0.993 185 N HN 0.381 nan 8.380 nan 0.000 0.547 186 Y N -2.938 117.230 120.300 -0.221 0.000 4.604 186 Y HA -0.377 4.222 4.550 0.083 0.000 0.230 186 Y C 0.906 176.869 175.900 0.106 0.000 1.066 186 Y CA 1.180 59.302 58.100 0.037 0.000 1.990 186 Y CB -2.564 36.027 38.460 0.219 0.000 1.619 186 Y HN 0.304 nan 8.280 nan 0.000 0.649 187 F N -1.552 118.471 119.950 0.120 0.000 3.093 187 F HA -0.207 4.370 4.527 0.083 0.000 0.287 187 F C 1.538 177.427 175.800 0.148 0.000 0.882 187 F CA 1.650 59.709 58.000 0.098 0.000 1.063 187 F CB -1.453 37.612 39.000 0.109 0.000 1.097 187 F HN 0.584 nan 8.300 nan 0.000 0.604 188 G N -1.093 107.852 108.800 0.242 0.000 2.213 188 G HA2 -0.305 3.705 3.960 0.083 0.000 0.236 188 G HA3 -0.305 3.705 3.960 0.083 0.000 0.236 188 G C 0.254 175.274 174.900 0.200 0.000 0.991 188 G CA -0.005 45.212 45.100 0.195 0.000 0.629 188 G HN 0.461 nan 8.290 nan 0.000 0.517 189 L N 0.378 121.772 121.223 0.285 0.000 2.456 189 L HA 0.437 4.827 4.340 0.083 0.000 0.257 189 L C 0.793 177.742 176.870 0.131 0.000 1.162 189 L CA -0.982 54.001 54.840 0.237 0.000 0.808 189 L CB 0.395 42.672 42.059 0.364 0.000 1.136 189 L HN 0.084 nan 8.230 nan 0.000 0.466 190 N N -0.441 118.281 118.700 0.037 0.000 2.513 190 N HA -0.003 4.786 4.740 0.083 0.000 0.268 190 N C 0.961 176.322 175.510 -0.247 0.000 1.180 190 N CA 0.193 53.191 53.050 -0.088 0.000 0.948 190 N CB 1.084 39.523 38.487 -0.079 0.000 1.083 190 N HN 0.610 nan 8.380 nan 0.000 0.455 191 S N 1.543 116.964 115.700 -0.464 0.000 2.419 191 S HA -0.185 4.335 4.470 0.083 0.000 0.233 191 S C 1.075 175.453 174.600 -0.369 0.000 1.016 191 S CA 1.073 58.705 58.200 -0.947 0.000 0.974 191 S CB -0.482 62.302 63.200 -0.692 0.000 0.786 191 S HN 0.678 nan 8.310 nan 0.000 0.492 192 H N 1.331 120.235 119.070 -0.277 0.000 2.548 192 H HA 0.096 4.702 4.556 0.083 0.000 0.268 192 H C 2.230 177.459 175.328 -0.165 0.000 0.975 192 H CA 0.892 56.837 56.048 -0.172 0.000 1.195 192 H CB 0.072 29.773 29.762 -0.101 0.000 1.397 192 H HN 0.736 nan 8.280 nan 0.000 0.572 193 Q N 0.954 120.729 119.800 -0.041 0.000 2.360 193 Q HA 0.089 4.479 4.340 0.083 0.000 0.202 193 Q C -0.373 175.570 176.000 -0.095 0.000 0.915 193 Q CA 0.119 55.889 55.803 -0.057 0.000 0.943 193 Q CB 0.703 29.450 28.738 0.015 0.000 1.064 193 Q HN 0.067 nan 8.270 nan 0.000 0.511 194 V N 2.491 122.309 119.914 -0.162 0.000 2.334 194 V HA 0.409 4.578 4.120 0.083 0.000 0.281 194 V C -0.428 175.330 176.094 -0.561 0.000 1.016 194 V CA -0.512 61.586 62.300 -0.336 0.000 0.832 194 V CB 1.208 32.902 31.823 -0.216 0.000 0.999 194 V HN 0.260 nan 8.190 nan 0.000 0.439 195 I N 5.515 125.701 120.570 -0.640 0.000 2.382 195 I HA 0.475 4.695 4.170 0.083 0.000 0.286 195 I C -0.777 175.114 176.117 -0.376 0.000 1.002 195 I CA -0.263 60.788 61.300 -0.415 0.000 1.135 195 I CB 1.478 39.321 38.000 -0.261 0.000 1.288 195 I HN 0.394 nan 8.210 nan 0.000 0.448 196 F N 7.059 127.034 119.950 0.042 0.000 2.404 196 F HA 0.578 5.156 4.527 0.084 0.000 0.339 196 F C -0.023 175.932 175.800 0.257 0.000 1.105 196 F CA -0.705 57.340 58.000 0.075 0.000 1.087 196 F CB 1.025 39.994 39.000 -0.051 0.000 1.143 196 F HN 0.266 nan 8.300 nan 0.000 0.491 197 F N -0.278 119.759 119.950 0.144 0.000 2.608 197 F HA 0.527 5.103 4.527 0.082 0.000 0.309 197 F C -1.383 174.464 175.800 0.079 0.000 1.103 197 F CA -1.289 56.770 58.000 0.097 0.000 0.954 197 F CB 1.117 40.158 39.000 0.068 0.000 1.267 197 F HN 0.381 nan 8.300 nan 0.000 0.444 198 N N 2.743 121.471 118.700 0.048 0.000 2.499 198 N HA 0.150 4.940 4.740 0.083 0.000 0.281 198 N C -1.040 174.425 175.510 -0.075 0.000 1.098 198 N CA -0.827 52.189 53.050 -0.057 0.000 0.979 198 N CB 1.405 39.902 38.487 0.018 0.000 1.121 198 N HN 0.728 nan 8.380 nan 0.000 0.466 199 Q N 1.255 120.976 119.800 -0.131 0.000 2.354 199 Q HA 0.286 4.675 4.340 0.083 0.000 0.244 199 Q C 0.240 176.240 176.000 -0.001 0.000 0.969 199 Q CA -0.767 54.991 55.803 -0.075 0.000 0.885 199 Q CB 0.809 29.488 28.738 -0.099 0.000 1.241 199 Q HN 0.676 nan 8.270 nan 0.000 0.461 200 G N 0.721 109.541 108.800 0.034 0.000 2.588 200 G HA2 0.439 4.449 3.960 0.083 0.000 0.278 200 G HA3 0.439 4.449 3.960 0.083 0.000 0.278 200 G C -0.602 174.323 174.900 0.042 0.000 1.307 200 G CA 0.191 45.322 45.100 0.052 0.000 1.016 200 G HN 0.778 nan 8.290 nan 0.000 0.503 201 T N -2.938 111.645 114.554 0.048 0.000 2.865 201 T HA 0.721 5.121 4.350 0.083 0.000 0.294 201 T C -0.778 173.947 174.700 0.042 0.000 1.119 201 T CA -0.861 61.261 62.100 0.037 0.000 1.007 201 T CB 1.700 70.586 68.868 0.029 0.000 1.225 201 T HN 0.398 nan 8.240 nan 0.000 0.515 202 L N 0.911 122.147 121.223 0.021 0.000 2.422 202 L HA 0.565 4.955 4.340 0.083 0.000 0.264 202 L C -2.690 174.191 176.870 0.018 0.000 0.984 202 L CA -2.670 52.177 54.840 0.013 0.000 0.819 202 L CB 2.951 44.965 42.059 -0.075 0.000 1.330 202 L HN 0.496 nan 8.230 nan 0.000 0.410 203 P HA 0.071 nan 4.420 nan 0.000 0.269 203 P C -0.990 176.281 177.300 -0.048 0.000 1.215 203 P CA -0.413 62.639 63.100 -0.081 0.000 0.780 203 P CB 0.504 32.067 31.700 -0.230 0.000 0.898 204 C N 2.277 121.517 119.300 -0.100 0.000 2.370 204 C HA 0.567 5.077 4.460 0.083 0.000 0.354 204 C C 0.067 175.001 174.990 -0.094 0.000 1.218 204 C CA 0.026 59.056 59.018 0.020 0.000 2.154 204 C CB -0.824 26.921 27.740 0.008 0.000 2.391 204 C HN 0.434 nan 8.230 nan 0.000 0.540 205 F N 1.913 121.852 119.950 -0.018 0.000 2.575 205 F HA 0.436 5.013 4.527 0.083 0.000 0.330 205 F C 0.636 176.439 175.800 0.004 0.000 1.056 205 F CA -0.855 57.144 58.000 -0.003 0.000 0.964 205 F CB 0.769 39.762 39.000 -0.011 0.000 1.258 205 F HN 0.587 nan 8.300 nan 0.000 0.484 206 N N 0.818 119.644 118.700 0.209 0.000 2.354 206 N HA 0.053 4.843 4.740 0.083 0.000 0.246 206 N C 0.715 176.297 175.510 0.120 0.000 1.285 206 N CA -0.247 52.879 53.050 0.127 0.000 0.925 206 N CB 0.245 38.793 38.487 0.102 0.000 1.174 206 N HN 0.685 nan 8.380 nan 0.000 0.478 207 L N -1.444 119.826 121.223 0.079 0.000 2.189 207 L HA -0.201 4.189 4.340 0.083 0.000 0.214 207 L C 2.359 179.256 176.870 0.046 0.000 1.097 207 L CA 1.490 56.363 54.840 0.056 0.000 0.764 207 L CB -0.497 41.589 42.059 0.044 0.000 0.900 207 L HN 0.698 nan 8.230 nan 0.000 0.436 208 Q N 0.269 120.101 119.800 0.054 0.000 2.425 208 Q HA 0.027 4.417 4.340 0.083 0.000 0.204 208 Q C 1.308 177.326 176.000 0.030 0.000 0.933 208 Q CA 0.543 56.369 55.803 0.038 0.000 0.939 208 Q CB 0.297 29.060 28.738 0.042 0.000 1.044 208 Q HN 0.473 nan 8.270 nan 0.000 0.513 209 G N 1.788 110.621 108.800 0.056 0.000 2.225 209 G HA2 -0.319 3.691 3.960 0.083 0.000 0.267 209 G HA3 -0.319 3.691 3.960 0.083 0.000 0.267 209 G C 0.262 175.179 174.900 0.029 0.000 1.024 209 G CA 0.699 45.794 45.100 -0.009 0.000 0.784 209 G HN 0.645 nan 8.290 nan 0.000 0.507 210 N N -1.308 117.488 118.700 0.161 0.000 2.273 210 N HA 0.097 4.887 4.740 0.083 0.000 0.192 210 N C 0.285 175.956 175.510 0.268 0.000 1.132 210 N CA 0.249 53.405 53.050 0.176 0.000 0.887 210 N CB 0.490 39.034 38.487 0.095 0.000 1.048 210 N HN 0.303 nan 8.380 nan 0.000 0.490 211 K N 1.213 121.782 120.400 0.283 0.000 2.376 211 K HA 0.407 4.776 4.320 0.083 0.000 0.257 211 K C -0.349 176.269 176.600 0.030 0.000 0.939 211 K CA -0.606 55.777 56.287 0.160 0.000 0.809 211 K CB 2.636 35.191 32.500 0.091 0.000 1.121 211 K HN 0.019 nan 8.250 nan 0.000 0.425 212 I N 3.553 124.004 120.570 -0.198 0.000 2.634 212 I HA 0.066 4.286 4.170 0.083 0.000 0.284 212 I C 0.525 176.518 176.117 -0.207 0.000 1.124 212 I CA -0.299 60.707 61.300 -0.490 0.000 1.417 212 I CB 0.392 38.113 38.000 -0.465 0.000 1.396 212 I HN 0.264 nan 8.210 nan 0.000 0.571 213 L N 6.552 127.668 121.223 -0.178 0.000 2.350 213 L HA 0.380 4.769 4.340 0.083 0.000 0.275 213 L C -0.231 176.616 176.870 -0.038 0.000 1.099 213 L CA -0.591 54.213 54.840 -0.059 0.000 0.808 213 L CB 0.864 42.909 42.059 -0.022 0.000 1.149 213 L HN 0.419 nan 8.230 nan 0.000 0.442 214 L N 2.505 123.731 121.223 0.005 0.000 2.276 214 L HA 0.168 4.558 4.340 0.083 0.000 0.286 214 L C 1.194 178.083 176.870 0.032 0.000 1.061 214 L CA 0.075 54.921 54.840 0.010 0.000 0.807 214 L CB 1.649 43.726 42.059 0.029 0.000 1.177 214 L HN 0.733 nan 8.230 nan 0.000 0.429 215 E N 3.890 124.105 120.200 0.026 0.000 2.086 215 E HA 0.082 4.482 4.350 0.083 0.000 0.190 215 E C 0.074 176.744 176.600 0.117 0.000 0.975 215 E CA 0.666 57.126 56.400 0.100 0.000 0.813 215 E CB 0.522 30.263 29.700 0.069 0.000 0.768 215 E HN 0.496 nan 8.360 nan 0.000 0.457 216 L N -0.384 120.819 121.223 -0.033 0.000 2.277 216 L HA 0.343 4.733 4.340 0.083 0.000 0.254 216 L C 0.768 177.501 176.870 -0.228 0.000 1.044 216 L CA -0.875 53.894 54.840 -0.118 0.000 0.842 216 L CB 1.475 43.431 42.059 -0.173 0.000 1.422 216 L HN -0.180 nan 8.230 nan 0.000 0.422 217 K N 0.804 121.019 120.400 -0.308 0.000 2.360 217 K HA -0.085 4.284 4.320 0.083 0.000 0.201 217 K C 0.680 177.019 176.600 -0.435 0.000 1.046 217 K CA 1.135 57.195 56.287 -0.378 0.000 0.945 217 K CB -0.066 32.146 32.500 -0.479 0.000 0.750 217 K HN 0.542 nan 8.250 nan 0.000 0.464 218 N N -0.561 117.810 118.700 -0.549 0.000 2.365 218 N HA 0.007 4.797 4.740 0.083 0.000 0.257 218 N C -1.161 173.778 175.510 -0.952 0.000 1.287 218 N CA -0.159 52.332 53.050 -0.933 0.000 0.882 218 N CB 1.125 39.335 38.487 -0.461 0.000 1.250 218 N HN -0.158 nan 8.380 nan 0.000 0.507 219 S N 0.832 116.130 115.700 -0.670 0.000 2.566 219 S HA 0.525 5.044 4.470 0.083 0.000 0.273 219 S C -0.554 174.008 174.600 -0.064 0.000 1.157 219 S CA -0.885 57.182 58.200 -0.223 0.000 0.938 219 S CB 0.722 63.845 63.200 -0.129 0.000 1.087 219 S HN 0.313 nan 8.310 nan 0.000 0.474 220 I N 1.158 121.783 120.570 0.091 0.000 2.677 220 I HA 0.626 4.846 4.170 0.083 0.000 0.305 220 I C 0.062 176.182 176.117 0.004 0.000 0.988 220 I CA -0.818 60.505 61.300 0.039 0.000 1.260 220 I CB 0.835 38.842 38.000 0.012 0.000 1.410 220 I HN 0.450 nan 8.210 nan 0.000 0.523 221 C N 3.680 122.970 119.300 -0.017 0.000 2.637 221 C HA 0.358 4.868 4.460 0.083 0.000 0.418 221 C C 0.293 175.269 174.990 -0.023 0.000 1.319 221 C CA 0.063 59.075 59.018 -0.009 0.000 1.949 221 C CB -0.415 27.318 27.740 -0.012 0.000 2.639 221 C HN 0.761 nan 8.230 nan 0.000 0.594 222 Q N 1.419 121.217 119.800 -0.003 0.000 2.456 222 Q HA 0.690 5.080 4.340 0.083 0.000 0.284 222 Q C -0.949 175.055 176.000 0.008 0.000 1.061 222 Q CA -0.423 55.380 55.803 -0.000 0.000 0.799 222 Q CB 2.475 31.218 28.738 0.008 0.000 1.445 222 Q HN 0.863 nan 8.270 nan 0.000 0.411 223 S N -0.595 115.111 115.700 0.010 0.000 2.550 223 S HA 0.617 5.137 4.470 0.083 0.000 0.270 223 S C -3.047 171.561 174.600 0.014 0.000 1.145 223 S CA -1.544 56.663 58.200 0.012 0.000 0.852 223 S CB 1.586 64.795 63.200 0.014 0.000 1.119 223 S HN 0.246 nan 8.310 nan 0.000 0.465 224 P HA 0.071 nan 4.420 nan 0.000 0.261 224 P C -0.026 177.288 177.300 0.024 0.000 1.173 224 P CA 0.307 63.415 63.100 0.014 0.000 0.760 224 P CB 0.178 31.883 31.700 0.008 0.000 0.783 225 D N 2.396 122.815 120.400 0.032 0.000 2.346 225 D HA 0.173 4.863 4.640 0.083 0.000 0.248 225 D C 0.849 177.193 176.300 0.073 0.000 1.173 225 D CA 0.043 54.071 54.000 0.047 0.000 0.878 225 D CB -0.833 40.012 40.800 0.074 0.000 0.919 225 D HN 0.541 nan 8.370 nan 0.000 0.513 226 G N 1.229 110.069 108.800 0.067 0.000 2.712 226 G HA2 -0.253 3.757 3.960 0.083 0.000 0.686 226 G HA3 -0.253 3.757 3.960 0.083 0.000 0.686 226 G C 0.499 175.434 174.900 0.057 0.000 1.321 226 G CA -0.249 44.909 45.100 0.097 0.000 0.813 226 G HN 0.311 nan 8.290 nan 0.000 0.599 227 N N -0.181 118.542 118.700 0.038 0.000 2.443 227 N HA 0.045 4.835 4.740 0.083 0.000 0.184 227 N C 2.170 177.647 175.510 -0.055 0.000 1.037 227 N CA 2.339 55.378 53.050 -0.018 0.000 0.896 227 N CB -0.447 38.029 38.487 -0.019 0.000 0.959 227 N HN 1.356 nan 8.380 nan 0.000 0.442 228 G N -0.432 108.371 108.800 0.006 0.000 2.559 228 G HA2 -0.045 3.965 3.960 0.083 0.000 0.216 228 G HA3 -0.045 3.965 3.960 0.083 0.000 0.216 228 G C 1.265 176.203 174.900 0.063 0.000 1.126 228 G CA 0.454 45.572 45.100 0.030 0.000 0.778 228 G HN 0.511 nan 8.290 nan 0.000 0.543 229 G N 0.233 109.063 108.800 0.049 0.000 2.920 229 G HA2 0.083 4.093 3.960 0.083 0.000 0.208 229 G HA3 0.083 4.093 3.960 0.083 0.000 0.208 229 G C 1.428 176.347 174.900 0.032 0.000 1.159 229 G CA 0.155 45.304 45.100 0.082 0.000 0.784 229 G HN 0.431 nan 8.290 nan 0.000 0.535 230 L N -0.923 120.236 121.223 -0.106 0.000 2.093 230 L HA -0.049 4.341 4.340 0.083 0.000 0.208 230 L C 2.441 179.262 176.870 -0.081 0.000 1.085 230 L CA 1.288 56.051 54.840 -0.129 0.000 0.755 230 L CB -0.195 41.691 42.059 -0.288 0.000 0.904 230 L HN 0.354 nan 8.230 nan 0.000 0.435 231 Y N 0.319 120.685 120.300 0.109 0.000 2.145 231 Y HA -0.313 4.286 4.550 0.082 0.000 0.286 231 Y C 2.768 178.730 175.900 0.104 0.000 1.145 231 Y CA 1.940 60.110 58.100 0.117 0.000 1.148 231 Y CB -0.397 38.176 38.460 0.188 0.000 0.981 231 Y HN 0.156 nan 8.280 nan 0.000 0.507 232 K N 0.628 121.183 120.400 0.258 0.000 2.097 232 K HA -0.129 4.241 4.320 0.083 0.000 0.205 232 K C 2.253 178.941 176.600 0.147 0.000 1.050 232 K CA 1.031 57.424 56.287 0.177 0.000 0.938 232 K CB -0.291 32.307 32.500 0.163 0.000 0.718 232 K HN 0.253 nan 8.250 nan 0.000 0.442 233 A N 1.338 124.261 122.820 0.172 0.000 1.930 233 A HA -0.095 4.274 4.320 0.083 0.000 0.217 233 A C 2.077 179.795 177.584 0.223 0.000 1.175 233 A CA 1.104 53.280 52.037 0.233 0.000 0.627 233 A CB -0.538 18.630 19.000 0.280 0.000 0.815 233 A HN 0.315 nan 8.150 nan 0.000 0.443 234 L N -0.690 120.615 121.223 0.138 0.000 1.989 234 L HA -0.235 4.155 4.340 0.083 0.000 0.211 234 L C 2.682 179.493 176.870 -0.098 0.000 1.071 234 L CA 2.165 56.943 54.840 -0.103 0.000 0.749 234 L CB -0.463 41.545 42.059 -0.085 0.000 0.890 234 L HN 0.499 nan 8.230 nan 0.000 0.431 235 K N 0.172 120.568 120.400 -0.007 0.000 1.985 235 K HA -0.209 4.161 4.320 0.083 0.000 0.210 235 K C 1.712 178.308 176.600 -0.007 0.000 1.047 235 K CA 1.999 58.277 56.287 -0.015 0.000 0.932 235 K CB -0.044 32.465 32.500 0.016 0.000 0.716 235 K HN 0.171 nan 8.250 nan 0.000 0.439 236 D N 0.605 121.025 120.400 0.034 0.000 2.182 236 D HA -0.137 4.553 4.640 0.083 0.000 0.201 236 D C 0.975 177.298 176.300 0.038 0.000 0.986 236 D CA 0.940 54.966 54.000 0.044 0.000 0.847 236 D CB -0.195 40.649 40.800 0.074 0.000 0.942 236 D HN 0.277 nan 8.370 nan 0.000 0.467 237 N N -0.214 118.506 118.700 0.033 0.000 2.276 237 N HA 0.113 4.903 4.740 0.083 0.000 0.212 237 N C 0.926 176.406 175.510 -0.050 0.000 1.127 237 N CA 0.512 53.579 53.050 0.028 0.000 0.834 237 N CB 1.091 39.646 38.487 0.113 0.000 1.014 237 N HN 0.146 nan 8.380 nan 0.000 0.491 238 G N 1.403 110.163 108.800 -0.067 0.000 2.203 238 G HA2 -0.253 3.757 3.960 0.083 0.000 0.263 238 G HA3 -0.253 3.757 3.960 0.083 0.000 0.263 238 G C 0.985 175.791 174.900 -0.157 0.000 1.012 238 G CA 0.036 45.084 45.100 -0.085 0.000 0.749 238 G HN 0.282 nan 8.290 nan 0.000 0.512 239 I N -0.478 119.923 120.570 -0.281 0.000 2.286 239 I HA -0.014 4.205 4.170 0.083 0.000 0.245 239 I C 2.683 178.562 176.117 -0.396 0.000 1.104 239 I CA 1.431 62.447 61.300 -0.474 0.000 1.397 239 I CB -1.140 36.351 38.000 -0.849 0.000 1.072 239 I HN 0.337 nan 8.210 nan 0.000 0.417 240 L N 1.296 122.354 121.223 -0.276 0.000 2.083 240 L HA -0.193 4.197 4.340 0.083 0.000 0.209 240 L C 2.005 178.788 176.870 -0.145 0.000 1.083 240 L CA 1.925 56.647 54.840 -0.198 0.000 0.752 240 L CB -0.825 41.153 42.059 -0.135 0.000 0.899 240 L HN 0.134 nan 8.230 nan 0.000 0.433 241 D N -0.283 120.045 120.400 -0.121 0.000 2.104 241 D HA -0.229 4.461 4.640 0.083 0.000 0.194 241 D C 1.844 178.105 176.300 -0.065 0.000 0.994 241 D CA 1.628 55.581 54.000 -0.078 0.000 0.830 241 D CB -0.234 40.529 40.800 -0.061 0.000 0.959 241 D HN 0.455 nan 8.370 nan 0.000 0.452 242 D N -0.144 120.210 120.400 -0.077 0.000 2.144 242 D HA -0.088 4.601 4.640 0.083 0.000 0.199 242 D C 2.248 178.546 176.300 -0.003 0.000 0.984 242 D CA 0.508 54.497 54.000 -0.017 0.000 0.834 242 D CB -0.136 40.687 40.800 0.038 0.000 0.955 242 D HN 0.143 nan 8.370 nan 0.000 0.465 243 L N 0.171 121.347 121.223 -0.079 0.000 2.042 243 L HA -0.173 4.216 4.340 0.083 0.000 0.210 243 L C 2.124 178.982 176.870 -0.020 0.000 1.076 243 L CA 0.953 55.764 54.840 -0.048 0.000 0.749 243 L CB -0.536 41.454 42.059 -0.116 0.000 0.893 243 L HN 0.104 nan 8.230 nan 0.000 0.432 244 N N -0.498 118.180 118.700 -0.037 0.000 2.171 244 N HA -0.110 4.680 4.740 0.083 0.000 0.184 244 N C 2.041 177.546 175.510 -0.010 0.000 1.021 244 N CA 1.340 54.374 53.050 -0.027 0.000 0.854 244 N CB -0.232 38.233 38.487 -0.038 0.000 0.994 244 N HN 0.148 nan 8.380 nan 0.000 0.426 245 S N 0.852 116.548 115.700 -0.005 0.000 2.399 245 S HA -0.008 4.511 4.470 0.083 0.000 0.231 245 S C 1.520 176.132 174.600 0.019 0.000 1.022 245 S CA 1.038 59.241 58.200 0.005 0.000 0.983 245 S CB 0.042 63.245 63.200 0.005 0.000 0.803 245 S HN 0.354 nan 8.310 nan 0.000 0.480 246 K N 0.283 120.703 120.400 0.034 0.000 2.404 246 K HA 0.212 4.582 4.320 0.083 0.000 0.194 246 K C 0.972 177.598 176.600 0.043 0.000 1.023 246 K CA 0.327 56.644 56.287 0.049 0.000 1.094 246 K CB 0.285 32.835 32.500 0.083 0.000 0.841 246 K HN 0.352 nan 8.250 nan 0.000 0.523 247 G N 2.279 111.095 108.800 0.026 0.000 2.273 247 G HA2 -0.226 3.783 3.960 0.083 0.000 0.280 247 G HA3 -0.226 3.783 3.960 0.083 0.000 0.280 247 G C 0.049 174.962 174.900 0.021 0.000 1.047 247 G CA -0.199 44.911 45.100 0.017 0.000 0.869 247 G HN 0.146 nan 8.290 nan 0.000 0.502 248 I N -0.487 120.100 120.570 0.029 0.000 2.529 248 I HA 0.225 4.445 4.170 0.083 0.000 0.284 248 I C 1.255 177.355 176.117 -0.028 0.000 1.082 248 I CA 0.306 61.629 61.300 0.038 0.000 1.406 248 I CB 1.254 39.301 38.000 0.078 0.000 1.405 248 I HN 0.195 nan 8.210 nan 0.000 0.548 249 K N 4.003 124.345 120.400 -0.096 0.000 2.399 249 K HA 0.173 4.542 4.320 0.083 0.000 0.196 249 K C -0.155 176.172 176.600 -0.455 0.000 1.117 249 K CA 0.139 56.240 56.287 -0.309 0.000 0.965 249 K CB 0.547 32.764 32.500 -0.472 0.000 0.983 249 K HN 0.536 nan 8.250 nan 0.000 0.531 250 H N 0.493 119.634 119.070 0.119 0.000 2.529 250 H HA 0.342 4.946 4.556 0.081 0.000 0.348 250 H C -0.755 174.647 175.328 0.124 0.000 1.079 250 H CA -0.685 55.446 56.048 0.138 0.000 1.198 250 H CB 1.898 31.826 29.762 0.277 0.000 1.521 250 H HN -0.118 nan 8.280 nan 0.000 0.514 251 I N 2.555 123.207 120.570 0.138 0.000 2.465 251 I HA 0.140 4.360 4.170 0.083 0.000 0.291 251 I C 0.247 176.586 176.117 0.369 0.000 1.014 251 I CA -0.284 61.156 61.300 0.232 0.000 1.093 251 I CB 1.576 39.685 38.000 0.183 0.000 1.267 251 I HN 0.622 nan 8.210 nan 0.000 0.431 252 H N 7.429 126.718 119.070 0.366 0.000 2.481 252 H HA 0.551 5.156 4.556 0.083 0.000 0.333 252 H C -1.322 174.320 175.328 0.523 0.000 1.066 252 H CA -0.704 55.628 56.048 0.474 0.000 1.209 252 H CB 1.936 31.977 29.762 0.466 0.000 1.445 252 H HN 0.595 nan 8.280 nan 0.000 0.488 253 M N 7.001 126.927 119.600 0.542 0.000 2.321 253 M HA 0.298 4.828 4.480 0.083 0.000 0.315 253 M C -1.982 174.487 176.300 0.282 0.000 1.052 253 M CA -0.792 54.727 55.300 0.365 0.000 0.936 253 M CB 1.542 34.443 32.600 0.503 0.000 1.639 253 M HN 0.746 nan 8.290 nan 0.000 0.433 254 Y N 1.813 122.132 120.300 0.032 0.000 2.705 254 Y HA 0.705 5.303 4.550 0.081 0.000 0.332 254 Y C -1.717 174.240 175.900 0.094 0.000 1.221 254 Y CA -1.380 56.734 58.100 0.024 0.000 1.059 254 Y CB 0.820 39.251 38.460 -0.048 0.000 1.298 254 Y HN 0.737 nan 8.280 nan 0.000 0.459 255 C N 1.720 121.090 119.300 0.117 0.000 2.341 255 C HA 0.430 4.940 4.460 0.083 0.000 0.338 255 C C 1.708 176.780 174.990 0.137 0.000 1.257 255 C CA -0.107 58.937 59.018 0.043 0.000 1.883 255 C CB 0.888 28.690 27.740 0.103 0.000 2.334 255 C HN 0.935 nan 8.230 nan 0.000 0.524 256 V N 4.147 124.079 119.914 0.029 0.000 2.720 256 V HA -0.121 4.049 4.120 0.083 0.000 0.256 256 V C 1.911 178.057 176.094 0.087 0.000 1.082 256 V CA 2.799 65.156 62.300 0.096 0.000 1.101 256 V CB -0.484 31.309 31.823 -0.050 0.000 0.693 256 V HN 1.045 nan 8.190 nan 0.000 0.479 257 D N -0.565 119.867 120.400 0.053 0.000 2.363 257 D HA -0.083 4.607 4.640 0.083 0.000 0.220 257 D C 0.893 177.211 176.300 0.030 0.000 0.994 257 D CA 0.172 54.176 54.000 0.006 0.000 0.890 257 D CB -0.725 40.054 40.800 -0.035 0.000 0.906 257 D HN 0.473 nan 8.370 nan 0.000 0.530 258 N N 0.601 119.374 118.700 0.122 0.000 2.439 258 N HA 0.005 4.794 4.740 0.083 0.000 0.243 258 N C 1.030 176.598 175.510 0.095 0.000 1.088 258 N CA -0.430 52.684 53.050 0.107 0.000 0.940 258 N CB 0.601 39.223 38.487 0.226 0.000 1.180 258 N HN 0.316 nan 8.380 nan 0.000 0.505 259 C N 2.819 122.150 119.300 0.051 0.000 2.472 259 C HA 0.156 4.666 4.460 0.083 0.000 0.278 259 C C 1.612 176.709 174.990 0.178 0.000 1.447 259 C CA -0.137 58.946 59.018 0.108 0.000 1.773 259 C CB -1.286 26.501 27.740 0.078 0.000 1.793 259 C HN 0.711 nan 8.230 nan 0.000 0.544 260 L N 0.644 121.916 121.223 0.081 0.000 2.640 260 L HA 0.245 4.635 4.340 0.083 0.000 0.230 260 L C 1.221 178.075 176.870 -0.025 0.000 1.123 260 L CA -0.149 54.691 54.840 -0.001 0.000 0.900 260 L CB -0.201 41.832 42.059 -0.043 0.000 1.146 260 L HN 0.182 nan 8.230 nan 0.000 0.484 261 V N 2.457 122.371 119.914 -0.001 0.000 2.539 261 V HA -0.117 4.052 4.120 0.083 0.000 0.300 261 V C 0.664 176.672 176.094 -0.143 0.000 1.019 261 V CA 0.343 62.601 62.300 -0.070 0.000 1.160 261 V CB 0.228 31.958 31.823 -0.156 0.000 0.901 261 V HN 0.282 nan 8.190 nan 0.000 0.481 262 K N 6.336 126.680 120.400 -0.094 0.000 2.171 262 K HA 0.266 4.636 4.320 0.083 0.000 0.274 262 K C -0.447 176.203 176.600 0.084 0.000 1.110 262 K CA -0.361 55.884 56.287 -0.069 0.000 0.952 262 K CB 0.699 33.227 32.500 0.046 0.000 1.309 262 K HN 0.624 nan 8.250 nan 0.000 0.414 263 V N 2.268 122.185 119.914 0.005 0.000 2.572 263 V HA 0.024 4.194 4.120 0.083 0.000 0.291 263 V C 1.042 177.330 176.094 0.323 0.000 1.039 263 V CA 0.399 62.735 62.300 0.060 0.000 1.055 263 V CB 0.637 32.391 31.823 -0.114 0.000 0.969 263 V HN 0.967 nan 8.190 nan 0.000 0.482 264 A N 3.750 126.898 122.820 0.546 0.000 2.832 264 A HA -0.197 4.173 4.320 0.083 0.000 0.280 264 A C 0.608 178.301 177.584 0.182 0.000 1.464 264 A CA 0.838 53.087 52.037 0.353 0.000 0.804 264 A CB -1.904 17.231 19.000 0.225 0.000 1.020 264 A HN 1.113 nan 8.150 nan 0.000 0.563 265 D N -0.003 120.496 120.400 0.164 0.000 2.570 265 D HA 0.135 4.825 4.640 0.083 0.000 0.243 265 D C -0.023 176.311 176.300 0.057 0.000 1.171 265 D CA -0.570 53.512 54.000 0.138 0.000 0.879 265 D CB 0.709 41.571 40.800 0.103 0.000 1.143 265 D HN 0.359 nan 8.370 nan 0.000 0.511 266 P HA -0.134 nan 4.420 nan 0.000 0.218 266 P C 1.860 179.168 177.300 0.013 0.000 1.149 266 P CA 0.784 63.858 63.100 -0.043 0.000 0.817 266 P CB 0.302 31.928 31.700 -0.122 0.000 0.785 267 I N -1.413 119.200 120.570 0.071 0.000 2.226 267 I HA -0.239 3.981 4.170 0.083 0.000 0.245 267 I C 2.468 178.695 176.117 0.184 0.000 1.100 267 I CA 1.297 62.697 61.300 0.167 0.000 1.374 267 I CB -0.702 37.398 38.000 0.165 0.000 1.057 267 I HN -0.163 nan 8.210 nan 0.000 0.413 268 F N 1.450 121.369 119.950 -0.052 0.000 2.186 268 F HA -0.139 4.434 4.527 0.077 0.000 0.299 268 F C 2.184 177.905 175.800 -0.131 0.000 1.090 268 F CA 1.391 59.341 58.000 -0.082 0.000 1.307 268 F CB -0.313 38.611 39.000 -0.126 0.000 1.019 268 F HN -0.064 nan 8.300 nan 0.000 0.489 269 I N -0.750 119.743 120.570 -0.130 0.000 2.406 269 I HA -0.112 4.108 4.170 0.083 0.000 0.249 269 I C 2.699 178.552 176.117 -0.440 0.000 1.122 269 I CA 1.133 62.226 61.300 -0.346 0.000 1.431 269 I CB -1.142 36.756 38.000 -0.170 0.000 1.087 269 I HN 0.166 nan 8.210 nan 0.000 0.424 270 G N 0.873 109.516 108.800 -0.262 0.000 2.422 270 G HA2 -0.313 3.696 3.960 0.083 0.000 0.218 270 G HA3 -0.313 3.696 3.960 0.083 0.000 0.218 270 G C 1.599 176.124 174.900 -0.625 0.000 1.146 270 G CA 0.457 45.391 45.100 -0.276 0.000 0.769 270 G HN 0.329 nan 8.290 nan 0.000 0.547 271 F N 2.628 121.995 119.950 -0.971 0.000 2.095 271 F HA -0.011 4.561 4.527 0.076 0.000 0.298 271 F C 2.691 177.858 175.800 -1.055 0.000 1.104 271 F CA 1.439 58.547 58.000 -1.487 0.000 1.232 271 F CB -0.513 37.889 39.000 -0.996 0.000 0.987 271 F HN 0.220 nan 8.300 nan 0.000 0.475 272 A N 0.608 122.809 122.820 -1.032 0.000 1.930 272 A HA -0.078 4.291 4.320 0.083 0.000 0.217 272 A C 2.370 179.408 177.584 -0.911 0.000 1.175 272 A CA 1.747 53.089 52.037 -1.159 0.000 0.627 272 A CB -1.125 16.789 19.000 -1.811 0.000 0.815 272 A HN 0.518 nan 8.150 nan 0.000 0.443 273 I N -0.344 119.787 120.570 -0.732 0.000 2.202 273 I HA -0.240 3.980 4.170 0.083 0.000 0.242 273 I C 3.004 178.856 176.117 -0.441 0.000 1.091 273 I CA 0.997 62.019 61.300 -0.463 0.000 1.368 273 I CB -0.433 37.346 38.000 -0.368 0.000 1.058 273 I HN 0.344 nan 8.210 nan 0.000 0.410 274 A N 0.776 123.289 122.820 -0.510 0.000 1.917 274 A HA -0.199 4.171 4.320 0.083 0.000 0.219 274 A C 2.110 179.411 177.584 -0.472 0.000 1.182 274 A CA 1.646 53.455 52.037 -0.379 0.000 0.633 274 A CB -0.301 18.511 19.000 -0.313 0.000 0.819 274 A HN 0.286 nan 8.150 nan 0.000 0.448 275 K N -0.738 119.155 120.400 -0.845 0.000 2.374 275 K HA 0.114 4.484 4.320 0.083 0.000 0.196 275 K C -0.307 175.743 176.600 -0.916 0.000 1.023 275 K CA 0.220 55.872 56.287 -1.058 0.000 1.103 275 K CB 0.207 31.438 32.500 -2.115 0.000 0.848 275 K HN 0.556 nan 8.250 nan 0.000 0.528 276 K N 0.847 120.865 120.400 -0.636 0.000 3.148 276 K HA -0.164 4.206 4.320 0.083 0.000 0.267 276 K C -0.611 175.842 176.600 -0.245 0.000 0.996 276 K CA 0.397 56.479 56.287 -0.341 0.000 0.737 276 K CB -1.929 30.452 32.500 -0.199 0.000 1.308 276 K HN 0.142 nan 8.250 nan 0.000 0.470 277 F N 0.024 119.771 119.950 -0.337 0.000 2.389 277 F HA 0.057 4.623 4.527 0.066 0.000 0.337 277 F C 1.775 177.482 175.800 -0.154 0.000 1.112 277 F CA -0.998 56.811 58.000 -0.318 0.000 1.192 277 F CB 0.834 39.525 39.000 -0.516 0.000 1.185 277 F HN 0.024 nan 8.300 nan 0.000 0.552 278 D N 1.280 121.660 120.400 -0.033 0.000 2.240 278 D HA 0.075 4.765 4.640 0.083 0.000 0.206 278 D C -0.162 175.987 176.300 -0.251 0.000 0.963 278 D CA 0.992 54.848 54.000 -0.239 0.000 0.863 278 D CB 0.458 40.715 40.800 -0.905 0.000 0.973 278 D HN 0.130 nan 8.370 nan 0.000 0.501 279 L N -0.513 120.546 121.223 -0.274 0.000 2.472 279 L HA 0.651 5.040 4.340 0.083 0.000 0.260 279 L C -1.912 174.697 176.870 -0.435 0.000 0.963 279 L CA -0.642 54.029 54.840 -0.281 0.000 0.829 279 L CB 2.112 43.967 42.059 -0.341 0.000 1.348 279 L HN -0.093 nan 8.230 nan 0.000 0.408 280 A N 1.887 124.484 122.820 -0.370 0.000 2.609 280 A HA 0.880 5.250 4.320 0.083 0.000 0.291 280 A C -1.109 176.432 177.584 -0.072 0.000 1.096 280 A CA -0.189 51.553 52.037 -0.492 0.000 0.684 280 A CB 1.947 20.762 19.000 -0.308 0.000 1.282 280 A HN 0.723 nan 8.150 nan 0.000 0.412 281 T N -0.099 114.499 114.554 0.073 0.000 2.868 281 T HA 0.547 4.947 4.350 0.083 0.000 0.306 281 T C -1.331 173.503 174.700 0.223 0.000 1.224 281 T CA -0.496 61.849 62.100 0.409 0.000 1.012 281 T CB 1.237 70.348 68.868 0.406 0.000 1.221 281 T HN 0.627 nan 8.240 nan 0.000 0.499 282 K N 1.740 122.150 120.400 0.017 0.000 2.138 282 K HA 0.756 5.125 4.320 0.083 0.000 0.263 282 K C -0.629 175.889 176.600 -0.137 0.000 0.965 282 K CA -0.762 55.393 56.287 -0.221 0.000 0.868 282 K CB 1.692 33.912 32.500 -0.466 0.000 1.083 282 K HN 0.505 nan 8.250 nan 0.000 0.443 283 V N -0.909 118.914 119.914 -0.153 0.000 3.159 283 V HA 0.778 4.948 4.120 0.083 0.000 0.308 283 V C -0.722 175.274 176.094 -0.163 0.000 1.190 283 V CA -0.964 61.244 62.300 -0.152 0.000 1.037 283 V CB 1.690 33.461 31.823 -0.087 0.000 1.060 283 V HN 0.549 nan 8.190 nan 0.000 0.437 284 V N -1.098 118.715 119.914 -0.169 0.000 3.078 284 V HA 0.673 4.843 4.120 0.083 0.000 0.311 284 V C -0.038 176.005 176.094 -0.084 0.000 1.138 284 V CA -1.106 61.126 62.300 -0.114 0.000 1.007 284 V CB 1.885 33.654 31.823 -0.090 0.000 1.045 284 V HN 1.274 nan 8.190 nan 0.000 0.432 285 R N 1.899 122.367 120.500 -0.052 0.000 2.538 285 R HA 0.124 4.514 4.340 0.083 0.000 0.282 285 R C 0.236 176.518 176.300 -0.029 0.000 1.009 285 R CA -0.089 55.988 56.100 -0.038 0.000 1.063 285 R CB 0.351 30.636 30.300 -0.025 0.000 0.945 285 R HN 0.923 nan 8.270 nan 0.000 0.414 286 K N 3.446 123.828 120.400 -0.031 0.000 2.489 286 K HA -0.132 4.237 4.320 0.083 0.000 0.278 286 K C 1.301 177.901 176.600 -0.000 0.000 1.000 286 K CA 0.268 56.544 56.287 -0.019 0.000 1.012 286 K CB 0.595 33.083 32.500 -0.021 0.000 0.903 286 K HN 0.588 nan 8.250 nan 0.000 0.485 287 R N 1.979 122.487 120.500 0.014 0.000 2.075 287 R HA -0.149 4.241 4.340 0.083 0.000 0.230 287 R C -0.175 176.129 176.300 0.008 0.000 1.140 287 R CA 2.430 58.538 56.100 0.015 0.000 0.928 287 R CB 0.100 30.416 30.300 0.026 0.000 0.834 287 R HN 0.885 nan 8.270 nan 0.000 0.429 288 D N -3.542 116.862 120.400 0.007 0.000 2.615 288 D HA 0.271 4.961 4.640 0.083 0.000 0.267 288 D C 0.022 176.328 176.300 0.010 0.000 1.236 288 D CA -0.086 53.919 54.000 0.008 0.000 0.839 288 D CB 0.796 41.599 40.800 0.006 0.000 1.380 288 D HN 0.068 nan 8.370 nan 0.000 0.433 289 A N 0.360 123.190 122.820 0.017 0.000 1.958 289 A HA -0.195 4.175 4.320 0.083 0.000 0.221 289 A C 1.982 179.580 177.584 0.023 0.000 1.178 289 A CA 2.764 54.816 52.037 0.024 0.000 0.642 289 A CB -1.830 17.188 19.000 0.030 0.000 0.816 289 A HN 0.855 nan 8.150 nan 0.000 0.453 290 N N -0.298 118.411 118.700 0.015 0.000 2.398 290 N HA 0.127 4.917 4.740 0.083 0.000 0.188 290 N C 0.660 176.164 175.510 -0.010 0.000 1.122 290 N CA 0.646 53.704 53.050 0.013 0.000 0.866 290 N CB -0.297 38.197 38.487 0.011 0.000 0.970 290 N HN 0.787 nan 8.380 nan 0.000 0.462 291 E N 0.646 120.835 120.200 -0.018 0.000 2.465 291 E HA 0.054 4.454 4.350 0.083 0.000 0.260 291 E C -0.599 175.937 176.600 -0.106 0.000 0.980 291 E CA -0.098 56.272 56.400 -0.050 0.000 0.927 291 E CB 0.244 29.931 29.700 -0.021 0.000 0.934 291 E HN 0.332 nan 8.360 nan 0.000 0.459 292 S N 3.872 119.423 115.700 -0.248 0.000 3.517 292 S HA 0.192 4.712 4.470 0.083 0.000 0.284 292 S C -0.661 173.553 174.600 -0.643 0.000 1.260 292 S CA -0.398 57.406 58.200 -0.659 0.000 0.975 292 S CB 0.222 62.843 63.200 -0.965 0.000 1.540 292 S HN 0.343 nan 8.310 nan 0.000 0.506 293 V N 2.433 122.224 119.914 -0.204 0.000 2.808 293 V HA 0.706 4.876 4.120 0.083 0.000 0.308 293 V C 0.504 176.643 176.094 0.076 0.000 1.099 293 V CA -0.624 61.651 62.300 -0.041 0.000 0.920 293 V CB 2.052 33.848 31.823 -0.045 0.000 1.014 293 V HN 0.688 nan 8.190 nan 0.000 0.425 294 G N 4.816 113.650 108.800 0.057 0.000 2.569 294 G HA2 0.525 4.535 3.960 0.083 0.000 0.249 294 G HA3 0.525 4.535 3.960 0.083 0.000 0.249 294 G C -0.933 173.868 174.900 -0.164 0.000 1.216 294 G CA -0.367 44.676 45.100 -0.096 0.000 0.845 294 G HN 0.692 nan 8.290 nan 0.000 0.568 295 L N 0.839 121.926 121.223 -0.227 0.000 2.356 295 L HA 0.338 4.727 4.340 0.083 0.000 0.277 295 L C -0.736 175.989 176.870 -0.242 0.000 0.996 295 L CA -0.942 53.776 54.840 -0.203 0.000 0.822 295 L CB 2.070 44.021 42.059 -0.179 0.000 1.256 295 L HN 0.267 nan 8.230 nan 0.000 0.413 296 I N 4.436 124.913 120.570 -0.154 0.000 2.396 296 I HA 0.284 4.503 4.170 0.083 0.000 0.289 296 I C 0.370 176.424 176.117 -0.104 0.000 1.056 296 I CA 0.169 61.419 61.300 -0.084 0.000 1.365 296 I CB 1.084 39.125 38.000 0.068 0.000 1.407 296 I HN 0.316 nan 8.210 nan 0.000 0.509 297 V N 4.487 124.321 119.914 -0.133 0.000 3.105 297 V HA 0.679 4.848 4.120 0.083 0.000 0.311 297 V C -1.130 174.943 176.094 -0.035 0.000 1.287 297 V CA -1.160 61.075 62.300 -0.108 0.000 1.066 297 V CB 1.967 33.688 31.823 -0.170 0.000 1.105 297 V HN 0.452 nan 8.190 nan 0.000 0.462 298 L N 1.696 122.939 121.223 0.034 0.000 2.305 298 L HA 0.650 5.040 4.340 0.083 0.000 0.284 298 L C -0.504 176.476 176.870 0.183 0.000 1.013 298 L CA 0.046 54.924 54.840 0.063 0.000 0.819 298 L CB 1.210 43.299 42.059 0.049 0.000 1.227 298 L HN 0.899 nan 8.230 nan 0.000 0.417 299 D N 3.520 124.033 120.400 0.188 0.000 2.338 299 D HA 0.075 4.764 4.640 0.083 0.000 0.255 299 D C 0.700 177.050 176.300 0.084 0.000 1.237 299 D CA 0.260 54.397 54.000 0.229 0.000 0.883 299 D CB 1.191 42.112 40.800 0.201 0.000 1.087 299 D HN 0.700 nan 8.370 nan 0.000 0.485 300 Q N 2.250 122.075 119.800 0.042 0.000 2.226 300 Q HA -0.148 4.242 4.340 0.083 0.000 0.204 300 Q C 0.800 176.796 176.000 -0.006 0.000 0.975 300 Q CA 1.052 56.866 55.803 0.018 0.000 0.866 300 Q CB 0.290 29.034 28.738 0.010 0.000 0.915 300 Q HN 0.525 nan 8.270 nan 0.000 0.440 301 D N 0.987 121.364 120.400 -0.038 0.000 2.097 301 D HA -0.143 4.547 4.640 0.083 0.000 0.195 301 D C 1.282 177.579 176.300 -0.005 0.000 0.989 301 D CA 1.441 55.421 54.000 -0.034 0.000 0.827 301 D CB -0.234 40.530 40.800 -0.060 0.000 0.966 301 D HN 0.423 nan 8.370 nan 0.000 0.456 302 N N -0.457 118.250 118.700 0.012 0.000 2.184 302 N HA -0.046 4.744 4.740 0.083 0.000 0.206 302 N C -0.239 175.288 175.510 0.029 0.000 1.151 302 N CA 0.058 53.122 53.050 0.023 0.000 0.878 302 N CB 0.184 38.691 38.487 0.034 0.000 1.014 302 N HN -0.200 nan 8.380 nan 0.000 0.512 303 Q N -0.309 119.508 119.800 0.029 0.000 2.453 303 Q HA -0.165 4.224 4.340 0.083 0.000 0.294 303 Q C -0.926 175.085 176.000 0.019 0.000 1.295 303 Q CA 1.043 56.863 55.803 0.028 0.000 0.853 303 Q CB -1.335 27.419 28.738 0.027 0.000 1.193 303 Q HN 0.507 nan 8.270 nan 0.000 0.461 304 K N 0.500 120.911 120.400 0.018 0.000 2.318 304 K HA 0.576 4.946 4.320 0.083 0.000 0.249 304 K C -2.295 174.267 176.600 -0.063 0.000 0.942 304 K CA -2.014 54.264 56.287 -0.015 0.000 0.808 304 K CB 1.931 34.445 32.500 0.024 0.000 1.189 304 K HN -0.109 nan 8.250 nan 0.000 0.428 305 P HA 0.267 nan 4.420 nan 0.000 0.274 305 P C -0.273 176.920 177.300 -0.178 0.000 1.237 305 P CA -0.338 62.553 63.100 -0.349 0.000 0.793 305 P CB 0.747 31.812 31.700 -1.060 0.000 0.977 306 C N -1.048 118.201 119.300 -0.086 0.000 3.259 306 C HA 0.660 5.170 4.460 0.083 0.000 0.344 306 C C -1.140 173.784 174.990 -0.111 0.000 1.401 306 C CA -0.718 58.301 59.018 0.002 0.000 1.219 306 C CB 0.881 28.648 27.740 0.045 0.000 1.521 306 C HN 0.348 nan 8.230 nan 0.000 0.455 307 V N 1.539 121.296 119.914 -0.263 0.000 2.540 307 V HA 0.544 4.714 4.120 0.083 0.000 0.302 307 V C -0.319 175.466 176.094 -0.516 0.000 1.035 307 V CA -0.279 61.682 62.300 -0.566 0.000 0.873 307 V CB 1.672 32.720 31.823 -1.291 0.000 0.992 307 V HN 0.755 nan 8.190 nan 0.000 0.428 308 I N 3.240 123.528 120.570 -0.470 0.000 2.307 308 I HA 0.398 4.618 4.170 0.083 0.000 0.289 308 I C 0.304 176.277 176.117 -0.241 0.000 1.021 308 I CA -0.500 60.603 61.300 -0.328 0.000 1.224 308 I CB 1.282 39.016 38.000 -0.442 0.000 1.376 308 I HN 0.558 nan 8.210 nan 0.000 0.470 309 E N 4.739 124.870 120.200 -0.115 0.000 2.422 309 E HA -0.067 4.333 4.350 0.083 0.000 0.260 309 E C 0.466 177.006 176.600 -0.100 0.000 1.108 309 E CA 0.243 56.569 56.400 -0.123 0.000 0.943 309 E CB 0.463 30.110 29.700 -0.087 0.000 0.961 309 E HN 0.478 nan 8.360 nan 0.000 0.443 310 Y N 0.453 120.730 120.300 -0.039 0.000 2.421 310 Y HA 0.011 4.610 4.550 0.081 0.000 0.292 310 Y C 1.518 177.433 175.900 0.026 0.000 1.136 310 Y CA 0.761 58.852 58.100 -0.015 0.000 1.255 310 Y CB -0.420 38.029 38.460 -0.019 0.000 0.991 310 Y HN 0.303 nan 8.280 nan 0.000 0.552 311 S N -0.680 114.784 115.700 -0.394 0.000 2.605 311 S HA 0.157 4.677 4.470 0.083 0.000 0.217 311 S C 0.665 175.249 174.600 -0.026 0.000 0.958 311 S CA 0.162 58.256 58.200 -0.178 0.000 0.919 311 S CB -0.224 62.788 63.200 -0.313 0.000 0.780 311 S HN 0.680 nan 8.310 nan 0.000 0.507 312 E N 0.053 120.256 120.200 0.004 0.000 2.712 312 E HA 0.372 4.772 4.350 0.083 0.000 0.221 312 E C -0.298 176.350 176.600 0.080 0.000 0.943 312 E CA -0.208 56.233 56.400 0.069 0.000 1.259 312 E CB 0.752 30.526 29.700 0.123 0.000 1.167 312 E HN 0.495 nan 8.360 nan 0.000 0.569 313 I N 1.420 122.028 120.570 0.062 0.000 2.532 313 I HA 0.286 4.505 4.170 0.083 0.000 0.292 313 I C 0.370 176.540 176.117 0.089 0.000 1.014 313 I CA -0.113 61.231 61.300 0.073 0.000 1.340 313 I CB 0.949 38.974 38.000 0.041 0.000 1.422 313 I HN 0.050 nan 8.210 nan 0.000 0.528 314 S N 4.183 119.948 115.700 0.109 0.000 2.572 314 S HA 0.283 4.803 4.470 0.083 0.000 0.279 314 S C 0.974 175.624 174.600 0.083 0.000 1.341 314 S CA 0.320 58.576 58.200 0.095 0.000 1.043 314 S CB 0.901 64.163 63.200 0.103 0.000 0.887 314 S HN 0.816 nan 8.310 nan 0.000 0.516 315 Q N 0.439 120.281 119.800 0.070 0.000 2.364 315 Q HA 0.156 4.545 4.340 0.083 0.000 0.207 315 Q C 1.942 177.979 176.000 0.062 0.000 0.970 315 Q CA 1.977 57.817 55.803 0.063 0.000 0.888 315 Q CB -1.496 27.273 28.738 0.053 0.000 0.951 315 Q HN 1.148 nan 8.270 nan 0.000 0.469 316 E N -0.061 120.178 120.200 0.066 0.000 2.122 316 E HA 0.167 4.567 4.350 0.083 0.000 0.190 316 E C 1.973 178.622 176.600 0.082 0.000 0.977 316 E CA 1.103 57.541 56.400 0.063 0.000 0.820 316 E CB -0.290 29.444 29.700 0.057 0.000 0.770 316 E HN 0.501 nan 8.360 nan 0.000 0.462 317 L N 0.114 121.400 121.223 0.105 0.000 2.131 317 L HA 0.278 4.668 4.340 0.083 0.000 0.206 317 L C 2.800 179.745 176.870 0.124 0.000 1.087 317 L CA 1.571 56.497 54.840 0.143 0.000 0.767 317 L CB -0.338 41.830 42.059 0.182 0.000 0.917 317 L HN 0.364 nan 8.230 nan 0.000 0.441 318 A N -0.659 122.216 122.820 0.092 0.000 1.933 318 A HA -0.178 4.192 4.320 0.083 0.000 0.218 318 A C 1.899 179.525 177.584 0.071 0.000 1.175 318 A CA 1.853 53.934 52.037 0.073 0.000 0.628 318 A CB -0.508 18.531 19.000 0.065 0.000 0.814 318 A HN 0.590 nan 8.150 nan 0.000 0.444 319 N N -0.702 118.040 118.700 0.071 0.000 2.280 319 N HA 0.017 4.807 4.740 0.083 0.000 0.192 319 N C 0.289 175.841 175.510 0.070 0.000 1.109 319 N CA -0.015 53.072 53.050 0.061 0.000 0.855 319 N CB 0.237 38.752 38.487 0.048 0.000 0.974 319 N HN 0.504 nan 8.380 nan 0.000 0.482 320 K N 2.592 123.049 120.400 0.094 0.000 2.472 320 K HA 0.058 4.427 4.320 0.083 0.000 0.280 320 K C 0.264 176.933 176.600 0.114 0.000 1.028 320 K CA 0.171 56.515 56.287 0.094 0.000 1.045 320 K CB 0.337 32.914 32.500 0.129 0.000 0.902 320 K HN -0.026 nan 8.250 nan 0.000 0.478 321 K N 3.586 124.023 120.400 0.062 0.000 2.126 321 K HA 0.044 4.414 4.320 0.083 0.000 0.257 321 K C -0.243 176.398 176.600 0.068 0.000 1.007 321 K CA -0.298 56.031 56.287 0.068 0.000 0.928 321 K CB 0.500 33.020 32.500 0.032 0.000 1.013 321 K HN 0.853 nan 8.250 nan 0.000 0.473 322 D N 1.928 122.404 120.400 0.127 0.000 2.343 322 D HA 0.117 4.807 4.640 0.083 0.000 0.255 322 D C -1.553 174.769 176.300 0.036 0.000 1.187 322 D CA -1.703 52.402 54.000 0.175 0.000 0.875 322 D CB 1.407 42.349 40.800 0.236 0.000 1.136 322 D HN 0.181 nan 8.370 nan 0.000 0.469 323 P HA -0.152 nan 4.420 nan 0.000 0.216 323 P C 1.050 178.348 177.300 -0.004 0.000 1.154 323 P CA 1.018 64.072 63.100 -0.076 0.000 0.865 323 P CB 0.293 31.905 31.700 -0.147 0.000 0.789 324 Q N -1.704 118.121 119.800 0.042 0.000 2.444 324 Q HA 0.071 4.460 4.340 0.083 0.000 0.206 324 Q C 0.183 176.208 176.000 0.043 0.000 0.948 324 Q CA 0.529 56.359 55.803 0.045 0.000 0.946 324 Q CB -0.540 28.237 28.738 0.064 0.000 1.027 324 Q HN 0.303 nan 8.270 nan 0.000 0.513 325 D N -2.323 118.105 120.400 0.046 0.000 2.484 325 D HA 0.300 4.990 4.640 0.083 0.000 0.206 325 D C 0.364 176.687 176.300 0.039 0.000 1.322 325 D CA 0.563 54.587 54.000 0.040 0.000 0.913 325 D CB 0.814 41.641 40.800 0.046 0.000 1.559 325 D HN 0.066 nan 8.370 nan 0.000 0.565 326 S N 1.220 116.935 115.700 0.025 0.000 2.474 326 S HA -0.107 4.413 4.470 0.083 0.000 0.235 326 S C 1.672 176.288 174.600 0.026 0.000 0.997 326 S CA 1.724 59.937 58.200 0.022 0.000 0.949 326 S CB -0.103 63.104 63.200 0.012 0.000 0.766 326 S HN 0.434 nan 8.310 nan 0.000 0.517 327 S N 0.194 115.910 115.700 0.026 0.000 2.461 327 S HA 0.126 4.646 4.470 0.083 0.000 0.228 327 S C 0.703 175.322 174.600 0.031 0.000 1.005 327 S CA 0.064 58.279 58.200 0.024 0.000 0.942 327 S CB -0.023 63.188 63.200 0.019 0.000 0.776 327 S HN 0.546 nan 8.310 nan 0.000 0.514 328 K N 0.685 121.110 120.400 0.043 0.000 2.118 328 K HA 0.536 4.906 4.320 0.083 0.000 0.254 328 K C -0.817 175.828 176.600 0.075 0.000 0.961 328 K CA -0.690 55.628 56.287 0.051 0.000 0.876 328 K CB 1.345 33.878 32.500 0.054 0.000 1.077 328 K HN 0.152 nan 8.250 nan 0.000 0.440 329 L N 2.676 123.942 121.223 0.071 0.000 2.349 329 L HA 0.101 4.491 4.340 0.083 0.000 0.275 329 L C 1.245 178.204 176.870 0.148 0.000 1.115 329 L CA -0.241 54.657 54.840 0.097 0.000 0.820 329 L CB 0.255 42.350 42.059 0.060 0.000 1.135 329 L HN 0.672 nan 8.230 nan 0.000 0.445 330 F N 3.859 123.820 119.950 0.019 0.000 2.095 330 F HA -0.093 4.486 4.527 0.087 0.000 0.298 330 F C 0.921 176.734 175.800 0.022 0.000 1.104 330 F CA 1.196 59.210 58.000 0.024 0.000 1.232 330 F CB 0.073 39.093 39.000 0.034 0.000 0.987 330 F HN 0.198 nan 8.300 nan 0.000 0.475 331 L N 2.470 123.640 121.223 -0.089 0.000 2.272 331 L HA 0.326 4.715 4.340 0.083 0.000 0.284 331 L C 0.676 177.486 176.870 -0.099 0.000 1.045 331 L CA -0.213 54.503 54.840 -0.207 0.000 0.842 331 L CB 0.715 42.693 42.059 -0.136 0.000 1.224 331 L HN 0.196 nan 8.230 nan 0.000 0.430 332 R N 1.620 122.056 120.500 -0.107 0.000 2.572 332 R HA 0.390 4.779 4.340 0.083 0.000 0.370 332 R C 0.159 176.415 176.300 -0.074 0.000 1.005 332 R CA -0.303 55.759 56.100 -0.065 0.000 1.146 332 R CB 0.599 30.879 30.300 -0.034 0.000 1.390 332 R HN 0.411 nan 8.270 nan 0.000 0.553 333 A N 1.830 124.594 122.820 -0.093 0.000 2.798 333 A HA 0.637 5.007 4.320 0.083 0.000 0.316 333 A C 0.368 177.893 177.584 -0.098 0.000 1.506 333 A CA -0.423 51.564 52.037 -0.084 0.000 1.162 333 A CB -0.124 18.835 19.000 -0.068 0.000 1.138 333 A HN 0.470 nan 8.150 nan 0.000 0.532 334 A N 2.773 125.528 122.820 -0.110 0.000 2.450 334 A HA 0.382 4.751 4.320 0.083 0.000 0.255 334 A C 0.511 177.981 177.584 -0.189 0.000 1.096 334 A CA -0.398 51.555 52.037 -0.140 0.000 0.778 334 A CB -0.192 18.727 19.000 -0.135 0.000 1.031 334 A HN 0.822 nan 8.150 nan 0.000 0.494 335 N N 1.809 120.407 118.700 -0.169 0.000 2.452 335 N HA 0.203 4.993 4.740 0.083 0.000 0.266 335 N C 0.196 175.546 175.510 -0.266 0.000 1.175 335 N CA -0.125 52.841 53.050 -0.139 0.000 0.945 335 N CB 0.218 38.648 38.487 -0.095 0.000 1.063 335 N HN 0.579 nan 8.380 nan 0.000 0.472 336 I N 0.806 121.176 120.570 -0.333 0.000 3.736 336 I HA 0.279 4.499 4.170 0.083 0.000 0.338 336 I C -0.289 175.725 176.117 -0.172 0.000 1.558 336 I CA -0.799 60.184 61.300 -0.530 0.000 1.147 336 I CB 0.062 37.547 38.000 -0.858 0.000 1.275 336 I HN 0.150 nan 8.210 nan 0.000 0.454 337 V N 1.070 120.939 119.914 -0.075 0.000 5.726 337 V HA -0.302 3.868 4.120 0.083 0.000 0.260 337 V C -0.001 175.931 176.094 -0.271 0.000 0.657 337 V CA 1.285 63.523 62.300 -0.105 0.000 0.584 337 V CB -2.274 29.593 31.823 0.073 0.000 0.241 337 V HN 0.948 nan 8.190 nan 0.000 0.652 338 N N 1.775 120.213 118.700 -0.437 0.000 2.609 338 N HA 0.318 5.108 4.740 0.083 0.000 0.268 338 N C -0.751 174.809 175.510 0.084 0.000 1.106 338 N CA -0.405 52.591 53.050 -0.090 0.000 0.823 338 N CB 1.089 39.547 38.487 -0.049 0.000 1.263 338 N HN 0.616 nan 8.380 nan 0.000 0.533 339 H N 1.722 121.182 119.070 0.651 0.000 2.621 339 H HA 0.287 4.892 4.556 0.082 0.000 0.360 339 H C -1.071 174.663 175.328 0.677 0.000 1.163 339 H CA -0.346 56.076 56.048 0.625 0.000 1.194 339 H CB 1.775 31.817 29.762 0.466 0.000 1.649 339 H HN 0.482 nan 8.280 nan 0.000 0.532 340 Y N 1.750 122.205 120.300 0.259 0.000 2.409 340 Y HA 0.450 5.048 4.550 0.080 0.000 0.343 340 Y C -1.877 173.981 175.900 -0.070 0.000 0.973 340 Y CA -0.791 57.311 58.100 0.003 0.000 1.064 340 Y CB 1.032 39.127 38.460 -0.608 0.000 1.207 340 Y HN 0.453 nan 8.280 nan 0.000 0.452 341 Y N 2.805 122.642 120.300 -0.772 0.000 2.492 341 Y HA 0.445 5.050 4.550 0.092 0.000 0.346 341 Y C -0.194 175.270 175.900 -0.725 0.000 0.997 341 Y CA -1.120 56.723 58.100 -0.428 0.000 1.025 341 Y CB 2.181 40.693 38.460 0.086 0.000 1.263 341 Y HN 0.664 nan 8.280 nan 0.000 0.454 342 S N 0.243 115.871 115.700 -0.119 0.000 2.586 342 S HA 0.318 4.838 4.470 0.083 0.000 0.274 342 S C 0.589 175.248 174.600 0.099 0.000 1.281 342 S CA -0.690 57.522 58.200 0.018 0.000 1.035 342 S CB 1.368 64.684 63.200 0.194 0.000 0.962 342 S HN 0.502 nan 8.310 nan 0.000 0.512 343 V N 2.206 122.129 119.914 0.015 0.000 2.626 343 V HA -0.123 4.047 4.120 0.083 0.000 0.252 343 V C 2.689 178.795 176.094 0.020 0.000 1.067 343 V CA 2.131 64.437 62.300 0.010 0.000 1.081 343 V CB -1.155 30.647 31.823 -0.036 0.000 0.686 343 V HN 1.065 nan 8.190 nan 0.000 0.468 344 E N -0.151 120.074 120.200 0.040 0.000 2.072 344 E HA -0.252 4.148 4.350 0.083 0.000 0.191 344 E C 2.122 178.771 176.600 0.083 0.000 0.985 344 E CA 1.383 57.808 56.400 0.041 0.000 0.801 344 E CB -0.161 29.570 29.700 0.052 0.000 0.750 344 E HN 0.534 nan 8.360 nan 0.000 0.452 345 F N 1.422 121.366 119.950 -0.010 0.000 2.134 345 F HA -0.119 4.468 4.527 0.101 0.000 0.299 345 F C 1.981 177.723 175.800 -0.096 0.000 1.097 345 F CA 1.196 59.188 58.000 -0.013 0.000 1.264 345 F CB -0.242 38.818 39.000 0.099 0.000 1.001 345 F HN 0.006 nan 8.300 nan 0.000 0.479 346 L N -0.064 121.157 121.223 -0.004 0.000 2.046 346 L HA -0.275 4.115 4.340 0.083 0.000 0.208 346 L C 2.348 179.054 176.870 -0.273 0.000 1.077 346 L CA 1.317 56.064 54.840 -0.155 0.000 0.747 346 L CB -0.872 41.183 42.059 -0.007 0.000 0.896 346 L HN 0.167 nan 8.230 nan 0.000 0.432 347 N N 0.283 118.875 118.700 -0.180 0.000 2.104 347 N HA -0.230 4.559 4.740 0.083 0.000 0.190 347 N C 1.821 177.177 175.510 -0.256 0.000 1.024 347 N CA 1.376 54.319 53.050 -0.180 0.000 0.853 347 N CB -0.115 38.304 38.487 -0.113 0.000 1.008 347 N HN 0.367 nan 8.380 nan 0.000 0.424 348 K N 0.036 120.252 120.400 -0.306 0.000 2.062 348 K HA 0.019 4.389 4.320 0.083 0.000 0.205 348 K C 1.608 177.865 176.600 -0.572 0.000 1.051 348 K CA 0.822 56.896 56.287 -0.355 0.000 0.941 348 K CB 0.152 32.483 32.500 -0.281 0.000 0.719 348 K HN -0.018 nan 8.250 nan 0.000 0.440 349 M N 0.467 119.500 119.600 -0.944 0.000 2.486 349 M HA 0.071 4.600 4.480 0.083 0.000 0.264 349 M C 2.048 177.415 176.300 -1.554 0.000 1.125 349 M CA 0.743 55.118 55.300 -1.542 0.000 1.144 349 M CB -0.392 30.705 32.600 -2.506 0.000 1.353 349 M HN 0.128 nan 8.290 nan 0.000 0.466 350 I N 0.971 120.955 120.570 -0.976 0.000 2.208 350 I HA -0.240 3.980 4.170 0.083 0.000 0.245 350 I C -0.534 175.410 176.117 -0.288 0.000 1.097 350 I CA 1.681 62.709 61.300 -0.454 0.000 1.363 350 I CB -1.683 36.223 38.000 -0.156 0.000 1.051 350 I HN 0.147 nan 8.210 nan 0.000 0.413 351 P HA -0.167 nan 4.420 nan 0.000 0.218 351 P C 1.280 178.482 177.300 -0.163 0.000 1.148 351 P CA 1.478 64.476 63.100 -0.170 0.000 0.822 351 P CB -0.006 31.596 31.700 -0.164 0.000 0.784 352 K N -1.509 118.699 120.400 -0.319 0.000 2.007 352 K HA -0.117 4.253 4.320 0.083 0.000 0.206 352 K C 2.078 178.590 176.600 -0.147 0.000 1.047 352 K CA 1.271 57.399 56.287 -0.266 0.000 0.937 352 K CB -0.603 31.592 32.500 -0.508 0.000 0.718 352 K HN 0.162 nan 8.250 nan 0.000 0.438 353 W N 1.933 122.972 121.300 -0.436 0.000 2.342 353 W HA -0.109 4.596 4.660 0.074 0.000 0.297 353 W C 2.038 178.538 176.519 -0.032 0.000 1.213 353 W CA 0.719 57.859 57.345 -0.341 0.000 1.251 353 W CB -0.675 28.485 29.460 -0.501 0.000 1.136 353 W HN 0.139 nan 8.180 nan 0.000 0.526 354 I N -0.795 119.892 120.570 0.194 0.000 3.251 354 I HA -0.027 4.192 4.170 0.083 0.000 0.277 354 I C 2.012 178.200 176.117 0.118 0.000 1.268 354 I CA 1.444 62.842 61.300 0.164 0.000 1.449 354 I CB -0.673 37.412 38.000 0.142 0.000 1.083 354 I HN -0.144 nan 8.210 nan 0.000 0.464 355 S N 0.691 116.459 115.700 0.113 0.000 2.456 355 S HA 0.298 4.817 4.470 0.083 0.000 0.224 355 S C 1.178 175.821 174.600 0.071 0.000 1.035 355 S CA 0.282 58.529 58.200 0.078 0.000 0.940 355 S CB -0.456 62.778 63.200 0.056 0.000 0.799 355 S HN 0.587 nan 8.310 nan 0.000 0.508 356 S N 0.916 116.692 115.700 0.127 0.000 2.503 356 S HA 0.599 5.119 4.470 0.083 0.000 0.301 356 S C 0.460 175.044 174.600 -0.026 0.000 1.087 356 S CA -0.920 57.297 58.200 0.027 0.000 1.042 356 S CB 0.988 64.180 63.200 -0.013 0.000 1.043 356 S HN 0.064 nan 8.310 nan 0.000 0.489 357 Q N 1.168 120.884 119.800 -0.141 0.000 2.515 357 Q HA -0.018 4.372 4.340 0.083 0.000 0.212 357 Q C 2.209 178.075 176.000 -0.222 0.000 0.970 357 Q CA 1.051 56.717 55.803 -0.228 0.000 0.941 357 Q CB -0.819 27.730 28.738 -0.315 0.000 0.998 357 Q HN 0.928 nan 8.270 nan 0.000 0.518 358 K N 0.288 120.520 120.400 -0.280 0.000 2.147 358 K HA -0.138 4.232 4.320 0.083 0.000 0.205 358 K C 1.509 177.900 176.600 -0.348 0.000 1.049 358 K CA 1.373 57.424 56.287 -0.393 0.000 0.936 358 K CB -0.729 31.398 32.500 -0.621 0.000 0.722 358 K HN 0.406 nan 8.250 nan 0.000 0.446 359 Y N -1.154 119.137 120.300 -0.015 0.000 2.509 359 Y HA 0.392 4.990 4.550 0.080 0.000 0.270 359 Y C 1.073 176.922 175.900 -0.085 0.000 1.103 359 Y CA -0.164 57.923 58.100 -0.022 0.000 1.278 359 Y CB 0.582 39.073 38.460 0.052 0.000 1.087 359 Y HN -0.027 nan 8.280 nan 0.000 0.542 360 L N 2.838 124.095 121.223 0.057 0.000 2.678 360 L HA 0.339 4.729 4.340 0.083 0.000 0.250 360 L C -2.630 174.143 176.870 -0.162 0.000 1.455 360 L CA -1.783 53.049 54.840 -0.012 0.000 0.823 360 L CB 0.786 42.875 42.059 0.050 0.000 1.107 360 L HN -0.159 nan 8.230 nan 0.000 0.514 361 P HA -0.002 nan 4.420 nan 0.000 0.269 361 P C -0.304 176.776 177.300 -0.367 0.000 1.215 361 P CA 0.178 63.067 63.100 -0.352 0.000 0.780 361 P CB 0.674 32.183 31.700 -0.319 0.000 0.898 362 F N 0.719 120.472 119.950 -0.328 0.000 2.418 362 F HA 0.187 4.764 4.527 0.083 0.000 0.341 362 F C 1.625 177.090 175.800 -0.558 0.000 1.120 362 F CA -0.314 57.489 58.000 -0.329 0.000 1.232 362 F CB 0.531 39.401 39.000 -0.216 0.000 1.175 362 F HN 0.253 nan 8.300 nan 0.000 0.569 363 H N 3.433 122.411 119.070 -0.153 0.000 2.489 363 H HA 0.369 4.974 4.556 0.082 0.000 0.343 363 H C -0.743 174.497 175.328 -0.146 0.000 1.086 363 H CA -0.696 55.182 56.048 -0.283 0.000 1.198 363 H CB 2.124 31.440 29.762 -0.744 0.000 1.490 363 H HN 0.350 nan 8.280 nan 0.000 0.504 364 I N 2.210 122.776 120.570 -0.007 0.000 2.331 364 I HA 0.321 4.541 4.170 0.083 0.000 0.292 364 I C 0.236 176.373 176.117 0.034 0.000 0.998 364 I CA -0.081 61.214 61.300 -0.008 0.000 1.267 364 I CB 1.349 39.332 38.000 -0.029 0.000 1.386 364 I HN 0.581 nan 8.210 nan 0.000 0.476 365 A N 6.574 129.415 122.820 0.034 0.000 2.375 365 A HA 0.554 4.924 4.320 0.083 0.000 0.291 365 A C -0.378 177.229 177.584 0.038 0.000 1.160 365 A CA -0.880 51.187 52.037 0.049 0.000 0.747 365 A CB 0.451 19.492 19.000 0.068 0.000 1.170 365 A HN 0.626 nan 8.150 nan 0.000 0.458 366 K N 2.410 122.831 120.400 0.036 0.000 2.451 366 K HA 0.287 4.656 4.320 0.083 0.000 0.280 366 K C -0.287 176.330 176.600 0.028 0.000 1.020 366 K CA 0.242 56.547 56.287 0.031 0.000 1.008 366 K CB 0.503 33.020 32.500 0.029 0.000 0.917 366 K HN 0.473 nan 8.250 nan 0.000 0.478 367 K N 1.311 121.724 120.400 0.021 0.000 2.482 367 K HA 0.244 4.613 4.320 0.083 0.000 0.257 367 K C -0.903 175.689 176.600 -0.013 0.000 0.969 367 K CA -0.906 55.385 56.287 0.008 0.000 0.842 367 K CB 1.980 34.486 32.500 0.011 0.000 1.359 367 K HN 0.060 nan 8.250 nan 0.000 0.441 368 K N 1.711 122.091 120.400 -0.032 0.000 2.250 368 K HA 0.438 4.808 4.320 0.083 0.000 0.280 368 K C 0.034 176.573 176.600 -0.100 0.000 1.098 368 K CA -0.284 55.959 56.287 -0.073 0.000 0.916 368 K CB -0.452 32.002 32.500 -0.075 0.000 1.209 368 K HN 0.403 nan 8.250 nan 0.000 0.461 369 I N 5.013 125.507 120.570 -0.127 0.000 2.382 369 I HA 0.281 4.500 4.170 0.083 0.000 0.285 369 I C -2.405 173.560 176.117 -0.253 0.000 1.007 369 I CA -2.826 58.396 61.300 -0.130 0.000 1.142 369 I CB 2.058 40.023 38.000 -0.058 0.000 1.289 369 I HN 0.326 nan 8.210 nan 0.000 0.453 370 P HA 0.092 nan 4.420 nan 0.000 0.266 370 P C -0.584 176.437 177.300 -0.464 0.000 1.215 370 P CA 0.293 63.060 63.100 -0.556 0.000 0.763 370 P CB 0.592 32.124 31.700 -0.279 0.000 0.806 371 S N 2.230 117.567 115.700 -0.605 0.000 2.683 371 S HA 0.368 4.887 4.470 0.083 0.000 0.269 371 S C -0.716 173.914 174.600 0.051 0.000 1.165 371 S CA -1.093 57.037 58.200 -0.117 0.000 0.840 371 S CB 0.265 63.473 63.200 0.014 0.000 1.169 371 S HN 0.143 nan 8.310 nan 0.000 0.490 372 L N 2.054 123.359 121.223 0.138 0.000 2.506 372 L HA 0.279 4.669 4.340 0.083 0.000 0.281 372 L C 1.600 178.500 176.870 0.050 0.000 1.228 372 L CA 0.553 55.454 54.840 0.102 0.000 0.850 372 L CB -0.478 41.617 42.059 0.059 0.000 1.110 372 L HN 1.064 nan 8.230 nan 0.000 0.496 379 F N 1.672 121.622 119.950 -0.001 0.000 2.640 379 F HA 0.515 5.092 4.527 0.083 0.000 0.329 379 F C 0.564 176.493 175.800 0.214 0.000 1.224 379 F CA 1.954 60.002 58.000 0.079 0.000 1.373 379 F CB 0.255 39.266 39.000 0.019 0.000 1.129 379 F HN 0.989 nan 8.300 nan 0.000 0.610 380 Y N -0.773 119.086 120.300 -0.736 0.000 2.469 380 Y HA 0.428 5.028 4.550 0.083 0.000 0.335 380 Y C -1.555 173.997 175.900 -0.579 0.000 1.313 380 Y CA -1.235 56.601 58.100 -0.440 0.000 1.324 380 Y CB -0.480 37.849 38.460 -0.220 0.000 1.321 380 Y HN 0.685 nan 8.280 nan 0.000 0.477 381 K N 5.267 125.330 120.400 -0.561 0.000 2.266 381 K HA 0.594 4.964 4.320 0.083 0.000 0.274 381 K C -2.766 173.507 176.600 -0.546 0.000 1.090 381 K CA -1.582 54.373 56.287 -0.552 0.000 0.925 381 K CB -0.125 32.239 32.500 -0.227 0.000 1.225 381 K HN 0.641 nan 8.250 nan 0.000 0.458 382 P HA 0.108 nan 4.420 nan 0.000 0.270 382 P C 0.197 177.389 177.300 -0.180 0.000 1.227 382 P CA 0.045 62.867 63.100 -0.464 0.000 0.788 382 P CB 1.135 32.552 31.700 -0.472 0.000 0.926 383 T N -1.234 113.282 114.554 -0.063 0.000 2.980 383 T HA 0.106 4.506 4.350 0.083 0.000 0.239 383 T C 0.947 175.633 174.700 -0.023 0.000 1.011 383 T CA 1.258 63.339 62.100 -0.032 0.000 1.171 383 T CB -0.458 68.411 68.868 0.001 0.000 0.873 383 T HN 0.706 nan 8.240 nan 0.000 0.431 384 E N 2.186 122.384 120.200 -0.003 0.000 2.280 384 E HA 0.507 4.906 4.350 0.083 0.000 0.264 384 E C -2.867 173.731 176.600 -0.003 0.000 1.064 384 E CA -2.498 53.904 56.400 0.003 0.000 0.900 384 E CB -0.771 28.940 29.700 0.017 0.000 1.123 384 E HN 0.153 nan 8.360 nan 0.000 0.418 385 P HA 0.045 nan 4.420 nan 0.000 0.264 385 P C -0.170 177.138 177.300 0.015 0.000 1.183 385 P CA 0.393 63.495 63.100 0.002 0.000 0.763 385 P CB 0.528 32.236 31.700 0.013 0.000 0.807 386 N N 1.467 120.173 118.700 0.011 0.000 2.143 386 N HA 0.167 4.957 4.740 0.083 0.000 0.222 386 N C 0.349 175.887 175.510 0.047 0.000 1.264 386 N CA -0.021 53.054 53.050 0.042 0.000 0.897 386 N CB 0.839 39.367 38.487 0.068 0.000 1.092 386 N HN 0.449 nan 8.380 nan 0.000 0.516 387 G N 0.120 108.941 108.800 0.035 0.000 2.606 387 G HA2 0.624 4.634 3.960 0.083 0.000 0.300 387 G HA3 0.624 4.634 3.960 0.083 0.000 0.300 387 G C -1.914 173.019 174.900 0.055 0.000 1.360 387 G CA -0.714 44.419 45.100 0.054 0.000 0.783 387 G HN 0.052 nan 8.290 nan 0.000 0.484 388 I N 0.305 120.925 120.570 0.084 0.000 2.545 388 I HA 0.403 4.622 4.170 0.083 0.000 0.292 388 I C -0.408 175.761 176.117 0.086 0.000 1.040 388 I CA -0.777 60.566 61.300 0.073 0.000 1.068 388 I CB 2.567 40.601 38.000 0.056 0.000 1.251 388 I HN 0.196 nan 8.210 nan 0.000 0.424 389 K N 6.007 126.436 120.400 0.048 0.000 2.164 389 K HA 0.675 5.045 4.320 0.083 0.000 0.258 389 K C -1.185 175.412 176.600 -0.005 0.000 0.951 389 K CA -0.713 55.596 56.287 0.036 0.000 0.844 389 K CB 2.162 34.682 32.500 0.032 0.000 1.099 389 K HN 0.409 nan 8.250 nan 0.000 0.435 390 L N 2.114 123.304 121.223 -0.056 0.000 2.322 390 L HA 0.444 4.834 4.340 0.083 0.000 0.279 390 L C -0.185 176.625 176.870 -0.099 0.000 1.036 390 L CA -0.479 54.258 54.840 -0.173 0.000 0.807 390 L CB 1.385 43.166 42.059 -0.463 0.000 1.226 390 L HN 0.572 nan 8.230 nan 0.000 0.433 391 E N 2.018 122.192 120.200 -0.044 0.000 2.321 391 E HA 0.334 4.734 4.350 0.083 0.000 0.278 391 E C -1.541 175.088 176.600 0.049 0.000 0.902 391 E CA -0.767 55.660 56.400 0.045 0.000 0.758 391 E CB 2.815 32.602 29.700 0.144 0.000 1.213 391 E HN 0.509 nan 8.360 nan 0.000 0.426 392 Q N 1.698 121.577 119.800 0.131 0.000 2.245 392 Q HA 0.427 4.817 4.340 0.083 0.000 0.256 392 Q C -1.051 175.040 176.000 0.151 0.000 0.942 392 Q CA -0.683 55.195 55.803 0.125 0.000 0.896 392 Q CB 1.356 30.203 28.738 0.181 0.000 1.272 392 Q HN 0.281 nan 8.270 nan 0.000 0.442 393 F N 1.662 121.545 119.950 -0.111 0.000 2.420 393 F HA 0.235 4.810 4.527 0.081 0.000 0.342 393 F C 1.108 176.589 175.800 -0.530 0.000 1.113 393 F CA -1.585 56.096 58.000 -0.533 0.000 1.059 393 F CB 0.603 38.953 39.000 -1.083 0.000 1.128 393 F HN 0.594 nan 8.300 nan 0.000 0.475 394 I N 3.349 123.751 120.570 -0.280 0.000 2.194 394 I HA -0.323 3.897 4.170 0.083 0.000 0.246 394 I C 1.989 178.007 176.117 -0.165 0.000 1.093 394 I CA 1.901 63.133 61.300 -0.113 0.000 1.355 394 I CB -0.350 37.644 38.000 -0.010 0.000 1.046 394 I HN 0.525 nan 8.210 nan 0.000 0.413 395 F N -1.028 118.746 119.950 -0.292 0.000 2.811 395 F HA 0.167 4.744 4.527 0.084 0.000 0.301 395 F C 1.655 177.076 175.800 -0.632 0.000 1.151 395 F CA -0.072 57.331 58.000 -0.994 0.000 1.412 395 F CB -1.620 36.616 39.000 -1.273 0.000 1.113 395 F HN -0.001 nan 8.300 nan 0.000 0.579 396 D N 1.319 121.641 120.400 -0.130 0.000 2.351 396 D HA -0.108 4.582 4.640 0.083 0.000 0.216 396 D C 2.452 178.751 176.300 -0.001 0.000 0.968 396 D CA 1.456 55.487 54.000 0.050 0.000 0.899 396 D CB 0.021 40.863 40.800 0.070 0.000 0.907 396 D HN 0.439 nan 8.370 nan 0.000 0.514 397 V N -2.428 117.387 119.914 -0.165 0.000 3.406 397 V HA -0.028 4.141 4.120 0.083 0.000 0.263 397 V C 1.966 178.152 176.094 0.152 0.000 1.172 397 V CA 0.289 62.401 62.300 -0.314 0.000 1.140 397 V CB -0.809 30.144 31.823 -1.449 0.000 0.784 397 V HN -0.145 nan 8.190 nan 0.000 0.467 398 F N 2.240 122.197 119.950 0.012 0.000 2.120 398 F HA 0.020 4.606 4.527 0.098 0.000 0.300 398 F C 0.282 176.080 175.800 -0.004 0.000 1.095 398 F CA 1.279 59.290 58.000 0.017 0.000 1.249 398 F CB -2.481 36.483 39.000 -0.060 0.000 0.995 398 F HN 0.338 nan 8.300 nan 0.000 0.480 399 P HA -0.070 nan 4.420 nan 0.000 0.234 399 P C 1.382 178.811 177.300 0.215 0.000 1.167 399 P CA 1.489 64.679 63.100 0.150 0.000 0.763 399 P CB -0.334 31.450 31.700 0.141 0.000 0.835 400 S N -1.636 114.263 115.700 0.331 0.000 2.562 400 S HA 0.039 4.559 4.470 0.083 0.000 0.221 400 S C 0.864 175.705 174.600 0.402 0.000 0.975 400 S CA -0.259 58.184 58.200 0.405 0.000 0.918 400 S CB -0.931 62.597 63.200 0.548 0.000 0.772 400 S HN 0.004 nan 8.310 nan 0.000 0.531 401 V N 2.081 122.215 119.914 0.367 0.000 2.904 401 V HA 0.336 4.506 4.120 0.083 0.000 0.305 401 V C -0.310 175.871 176.094 0.146 0.000 1.067 401 V CA -0.741 61.743 62.300 0.307 0.000 1.044 401 V CB 1.363 33.267 31.823 0.135 0.000 1.050 401 V HN 0.354 nan 8.190 nan 0.000 0.475 402 E N 3.707 123.971 120.200 0.108 0.000 2.259 402 E HA 0.086 4.485 4.350 0.083 0.000 0.281 402 E C 0.690 177.311 176.600 0.035 0.000 1.037 402 E CA -0.222 56.221 56.400 0.072 0.000 0.854 402 E CB 1.395 31.138 29.700 0.072 0.000 1.051 402 E HN 0.660 nan 8.360 nan 0.000 0.409 403 L N 4.697 125.935 121.223 0.024 0.000 2.034 403 L HA -0.307 4.082 4.340 0.083 0.000 0.217 403 L C 1.428 178.324 176.870 0.043 0.000 1.077 403 L CA 2.277 57.125 54.840 0.014 0.000 0.769 403 L CB -0.587 41.481 42.059 0.016 0.000 0.890 403 L HN 0.543 nan 8.230 nan 0.000 0.435 404 N N -1.672 117.060 118.700 0.053 0.000 2.521 404 N HA -0.112 4.678 4.740 0.083 0.000 0.188 404 N C 0.893 176.470 175.510 0.112 0.000 1.146 404 N CA 0.681 53.781 53.050 0.082 0.000 0.893 404 N CB -0.346 38.188 38.487 0.078 0.000 0.975 404 N HN 0.361 nan 8.380 nan 0.000 0.451 405 K N -0.421 120.009 120.400 0.049 0.000 2.358 405 K HA 0.161 4.530 4.320 0.083 0.000 0.200 405 K C -0.609 175.878 176.600 -0.188 0.000 1.030 405 K CA -0.343 55.973 56.287 0.048 0.000 1.097 405 K CB 0.122 32.606 32.500 -0.027 0.000 0.862 405 K HN 0.215 nan 8.250 nan 0.000 0.534 406 F N 1.140 120.778 119.950 -0.520 0.000 2.420 406 F HA 0.567 5.099 4.527 0.010 0.000 0.342 406 F C 0.235 175.268 175.800 -1.278 0.000 1.113 406 F CA -0.763 56.787 58.000 -0.750 0.000 1.059 406 F CB 1.446 40.185 39.000 -0.436 0.000 1.128 406 F HN -0.011 nan 8.300 nan 0.000 0.475 407 G N 3.818 111.359 108.800 -2.099 0.000 2.495 407 G HA2 0.496 4.505 3.960 0.083 0.000 0.318 407 G HA3 0.496 4.505 3.960 0.083 0.000 0.318 407 G C -2.089 172.296 174.900 -0.858 0.000 1.257 407 G CA -0.649 43.505 45.100 -1.576 0.000 0.962 407 G HN 0.863 nan 8.290 nan 0.000 0.483 408 C N 3.962 123.131 119.300 -0.218 0.000 2.356 408 C HA 0.645 5.155 4.460 0.083 0.000 0.324 408 C C -0.505 174.489 174.990 0.007 0.000 1.167 408 C CA -0.852 58.117 59.018 -0.083 0.000 1.420 408 C CB -0.410 27.335 27.740 0.009 0.000 2.036 408 C HN 0.704 nan 8.230 nan 0.000 0.435 409 L N 5.653 126.836 121.223 -0.067 0.000 2.265 409 L HA 0.511 4.901 4.340 0.083 0.000 0.289 409 L C 0.223 176.975 176.870 -0.198 0.000 1.033 409 L CA 0.486 55.148 54.840 -0.297 0.000 0.814 409 L CB 0.833 42.597 42.059 -0.491 0.000 1.203 409 L HN 0.782 nan 8.230 nan 0.000 0.423 410 E N 4.537 124.646 120.200 -0.151 0.000 2.283 410 E HA 0.538 4.938 4.350 0.083 0.000 0.278 410 E C -1.043 175.484 176.600 -0.122 0.000 1.027 410 E CA -0.627 55.703 56.400 -0.117 0.000 0.843 410 E CB 1.197 30.852 29.700 -0.074 0.000 1.062 410 E HN 0.553 nan 8.360 nan 0.000 0.401 411 V N 0.786 120.628 119.914 -0.119 0.000 3.158 411 V HA 0.436 4.605 4.120 0.083 0.000 0.311 411 V C -0.497 175.557 176.094 -0.065 0.000 1.181 411 V CA -1.170 61.071 62.300 -0.098 0.000 1.054 411 V CB 1.757 33.505 31.823 -0.125 0.000 1.085 411 V HN 0.681 nan 8.190 nan 0.000 0.446 412 D N 0.710 121.083 120.400 -0.044 0.000 2.325 412 D HA 0.240 4.930 4.640 0.083 0.000 0.251 412 D C 1.115 177.402 176.300 -0.022 0.000 1.196 412 D CA 0.023 54.004 54.000 -0.032 0.000 0.866 412 D CB 1.369 42.156 40.800 -0.022 0.000 1.101 412 D HN 0.733 nan 8.370 nan 0.000 0.476 413 R N 3.921 124.412 120.500 -0.015 0.000 2.117 413 R HA -0.139 4.250 4.340 0.083 0.000 0.243 413 R C 1.738 178.006 176.300 -0.053 0.000 1.143 413 R CA 1.107 57.219 56.100 0.021 0.000 0.968 413 R CB -0.069 30.249 30.300 0.030 0.000 0.863 413 R HN 0.556 nan 8.270 nan 0.000 0.444 414 L N 0.314 121.476 121.223 -0.101 0.000 2.127 414 L HA -0.181 4.209 4.340 0.083 0.000 0.211 414 L C 1.409 178.199 176.870 -0.134 0.000 1.089 414 L CA 1.205 55.949 54.840 -0.160 0.000 0.757 414 L CB -0.310 41.668 42.059 -0.135 0.000 0.899 414 L HN 0.256 nan 8.230 nan 0.000 0.434 415 D N -1.028 119.333 120.400 -0.065 0.000 2.389 415 D HA -0.008 4.682 4.640 0.083 0.000 0.206 415 D C 1.459 177.746 176.300 -0.022 0.000 1.055 415 D CA 0.549 54.530 54.000 -0.032 0.000 0.856 415 D CB 0.610 41.450 40.800 0.067 0.000 0.957 415 D HN 0.442 nan 8.370 nan 0.000 0.509 416 E N -0.781 119.417 120.200 -0.003 0.000 2.571 416 E HA 0.091 4.491 4.350 0.083 0.000 0.222 416 E C -0.428 176.254 176.600 0.138 0.000 0.904 416 E CA -0.198 56.221 56.400 0.031 0.000 1.157 416 E CB 1.620 31.324 29.700 0.007 0.000 1.158 416 E HN -0.023 nan 8.360 nan 0.000 0.540 417 F N 1.348 121.259 119.950 -0.065 0.000 2.617 417 F HA 0.441 5.021 4.527 0.088 0.000 0.325 417 F C -1.368 174.425 175.800 -0.012 0.000 1.179 417 F CA -0.881 57.096 58.000 -0.038 0.000 0.965 417 F CB 2.120 41.091 39.000 -0.049 0.000 1.232 417 F HN -0.268 nan 8.300 nan 0.000 0.461 418 S N 8.400 123.801 115.700 -0.498 0.000 2.387 418 S HA 0.445 4.965 4.470 0.083 0.000 0.211 418 S C -3.195 171.172 174.600 -0.388 0.000 1.055 418 S CA -0.876 57.083 58.200 -0.401 0.000 1.133 418 S CB 1.034 64.240 63.200 0.011 0.000 1.235 418 S HN 0.429 nan 8.310 nan 0.000 0.425 419 P HA 0.352 nan 4.420 nan 0.000 0.282 419 P C -0.873 176.298 177.300 -0.216 0.000 1.249 419 P CA -0.798 62.121 63.100 -0.301 0.000 0.806 419 P CB 1.023 32.566 31.700 -0.261 0.000 0.984 420 L N 3.700 124.820 121.223 -0.172 0.000 2.272 420 L HA 0.279 4.669 4.340 0.083 0.000 0.284 420 L C 0.829 177.578 176.870 -0.202 0.000 1.045 420 L CA 0.440 55.151 54.840 -0.215 0.000 0.842 420 L CB 0.090 41.995 42.059 -0.256 0.000 1.224 420 L HN 0.220 nan 8.230 nan 0.000 0.430 421 K N 2.338 122.628 120.400 -0.184 0.000 2.403 421 K HA 0.354 4.723 4.320 0.083 0.000 0.199 421 K C -0.143 176.368 176.600 -0.150 0.000 1.199 421 K CA 0.214 56.414 56.287 -0.145 0.000 0.924 421 K CB 0.458 32.891 32.500 -0.112 0.000 1.137 421 K HN 0.515 nan 8.250 nan 0.000 0.510 422 N N 0.712 119.316 118.700 -0.160 0.000 2.335 422 N HA 0.367 5.156 4.740 0.083 0.000 0.304 422 N C -0.737 174.676 175.510 -0.161 0.000 1.135 422 N CA -0.409 52.559 53.050 -0.137 0.000 0.817 422 N CB 1.851 40.276 38.487 -0.103 0.000 1.294 422 N HN -0.023 nan 8.380 nan 0.000 0.497 423 A N 0.358 123.103 122.820 -0.124 0.000 2.406 423 A HA 0.086 4.456 4.320 0.083 0.000 0.243 423 A C 0.112 177.649 177.584 -0.078 0.000 1.082 423 A CA -0.095 51.880 52.037 -0.102 0.000 0.786 423 A CB -0.020 18.946 19.000 -0.058 0.000 1.029 423 A HN 0.566 nan 8.150 nan 0.000 0.495 424 D N -0.173 120.196 120.400 -0.051 0.000 2.506 424 D HA 0.358 5.048 4.640 0.083 0.000 0.234 424 D C 1.231 177.509 176.300 -0.036 0.000 1.143 424 D CA 2.167 56.143 54.000 -0.040 0.000 0.871 424 D CB 0.973 41.766 40.800 -0.011 0.000 1.190 424 D HN 0.945 nan 8.370 nan 0.000 0.459 425 G N 0.972 109.747 108.800 -0.041 0.000 2.796 425 G HA2 -0.094 3.916 3.960 0.083 0.000 0.198 425 G HA3 -0.094 3.916 3.960 0.083 0.000 0.198 425 G C 0.411 175.288 174.900 -0.039 0.000 1.062 425 G CA 0.242 45.322 45.100 -0.034 0.000 0.752 425 G HN 0.834 nan 8.290 nan 0.000 0.487 426 A N 0.800 123.590 122.820 -0.049 0.000 2.386 426 A HA 0.648 5.018 4.320 0.083 0.000 0.246 426 A C 1.404 178.955 177.584 -0.054 0.000 1.089 426 A CA 1.341 53.348 52.037 -0.051 0.000 0.790 426 A CB 0.509 19.473 19.000 -0.061 0.000 1.042 426 A HN 0.554 nan 8.150 nan 0.000 0.497 427 K N 0.075 120.446 120.400 -0.048 0.000 2.062 427 K HA -0.061 4.309 4.320 0.083 0.000 0.205 427 K C 0.067 176.632 176.600 -0.059 0.000 1.051 427 K CA 1.023 57.283 56.287 -0.046 0.000 0.941 427 K CB -0.085 32.395 32.500 -0.034 0.000 0.719 427 K HN 0.768 nan 8.250 nan 0.000 0.440 428 N N 1.091 119.752 118.700 -0.065 0.000 2.402 428 N HA 0.060 4.850 4.740 0.083 0.000 0.294 428 N C -1.233 174.214 175.510 -0.106 0.000 1.203 428 N CA -0.310 52.693 53.050 -0.077 0.000 0.838 428 N CB 1.474 39.925 38.487 -0.060 0.000 1.306 428 N HN 0.074 nan 8.380 nan 0.000 0.510 429 D N 0.082 120.405 120.400 -0.129 0.000 2.697 429 D HA -0.146 4.543 4.640 0.083 0.000 0.235 429 D C 0.125 176.323 176.300 -0.170 0.000 1.167 429 D CA 0.939 54.842 54.000 -0.162 0.000 0.656 429 D CB -1.544 39.165 40.800 -0.152 0.000 1.025 429 D HN 0.643 nan 8.370 nan 0.000 0.419 430 T N -4.778 109.672 114.554 -0.173 0.000 2.905 430 T HA 0.579 4.978 4.350 0.083 0.000 0.283 430 T C -2.080 172.516 174.700 -0.175 0.000 1.031 430 T CA -1.763 60.235 62.100 -0.169 0.000 1.002 430 T CB 2.527 71.318 68.868 -0.128 0.000 1.200 430 T HN -0.344 nan 8.240 nan 0.000 0.560 431 P HA -0.016 nan 4.420 nan 0.000 0.218 431 P C 1.479 178.734 177.300 -0.075 0.000 1.149 431 P CA 1.127 64.187 63.100 -0.067 0.000 0.817 431 P CB -0.208 31.543 31.700 0.085 0.000 0.785 432 T N -1.085 113.414 114.554 -0.092 0.000 2.737 432 T HA -0.131 4.269 4.350 0.083 0.000 0.265 432 T C 1.858 176.446 174.700 -0.186 0.000 1.038 432 T CA 2.218 64.253 62.100 -0.108 0.000 1.144 432 T CB -1.307 67.508 68.868 -0.089 0.000 0.866 432 T HN 0.308 nan 8.240 nan 0.000 0.434 433 T N 0.439 114.844 114.554 -0.248 0.000 2.746 433 T HA -0.150 4.250 4.350 0.083 0.000 0.267 433 T C 2.265 176.632 174.700 -0.555 0.000 1.039 433 T CA 1.333 63.153 62.100 -0.467 0.000 1.142 433 T CB -1.322 67.288 68.868 -0.429 0.000 0.866 433 T HN 0.410 nan 8.240 nan 0.000 0.444 434 C N 1.250 120.371 119.300 -0.298 0.000 2.432 434 C HA 0.049 4.558 4.460 0.083 0.000 0.277 434 C C 3.042 177.973 174.990 -0.098 0.000 1.249 434 C CA 0.922 59.840 59.018 -0.167 0.000 1.725 434 C CB -1.179 26.492 27.740 -0.115 0.000 2.028 434 C HN 0.646 nan 8.230 nan 0.000 0.477 435 R N 1.198 121.631 120.500 -0.113 0.000 2.080 435 R HA -0.141 4.249 4.340 0.083 0.000 0.236 435 R C 2.012 178.284 176.300 -0.046 0.000 1.137 435 R CA 1.964 58.015 56.100 -0.081 0.000 0.943 435 R CB -0.330 29.922 30.300 -0.081 0.000 0.846 435 R HN 0.536 nan 8.270 nan 0.000 0.431 436 N N -0.004 118.634 118.700 -0.104 0.000 2.084 436 N HA -0.158 4.632 4.740 0.083 0.000 0.190 436 N C 1.669 177.184 175.510 0.010 0.000 1.030 436 N CA 1.600 54.609 53.050 -0.069 0.000 0.849 436 N CB -0.597 37.827 38.487 -0.105 0.000 1.012 436 N HN 0.527 nan 8.380 nan 0.000 0.423 437 H N -1.217 117.822 119.070 -0.051 0.000 2.352 437 H HA -0.142 4.464 4.556 0.084 0.000 0.299 437 H C 1.724 176.997 175.328 -0.092 0.000 1.097 437 H CA 1.153 57.151 56.048 -0.082 0.000 1.311 437 H CB -0.089 29.616 29.762 -0.095 0.000 1.377 437 H HN 0.261 nan 8.280 nan 0.000 0.504 438 Y N 1.366 121.635 120.300 -0.051 0.000 2.145 438 Y HA -0.242 4.357 4.550 0.083 0.000 0.286 438 Y C 2.286 178.071 175.900 -0.192 0.000 1.145 438 Y CA 1.316 59.333 58.100 -0.137 0.000 1.148 438 Y CB -0.175 38.219 38.460 -0.111 0.000 0.981 438 Y HN 0.054 nan 8.280 nan 0.000 0.507 439 L N -0.270 121.016 121.223 0.104 0.000 2.093 439 L HA -0.201 4.189 4.340 0.083 0.000 0.208 439 L C 2.239 179.042 176.870 -0.113 0.000 1.085 439 L CA 1.577 56.417 54.840 -0.001 0.000 0.755 439 L CB -0.573 41.490 42.059 0.006 0.000 0.904 439 L HN 0.280 nan 8.230 nan 0.000 0.435 440 E N -0.110 120.031 120.200 -0.098 0.000 2.110 440 E HA -0.248 4.152 4.350 0.083 0.000 0.193 440 E C 2.273 178.721 176.600 -0.252 0.000 0.988 440 E CA 0.934 57.258 56.400 -0.127 0.000 0.804 440 E CB -0.065 29.597 29.700 -0.063 0.000 0.745 440 E HN 0.324 nan 8.360 nan 0.000 0.458 441 R N 0.597 120.869 120.500 -0.380 0.000 2.066 441 R HA -0.102 4.287 4.340 0.083 0.000 0.232 441 R C 2.387 178.086 176.300 -1.002 0.000 1.131 441 R CA 1.570 57.263 56.100 -0.679 0.000 0.955 441 R CB -0.102 29.727 30.300 -0.786 0.000 0.851 441 R HN -0.012 nan 8.270 nan 0.000 0.432 442 S N 0.292 115.491 115.700 -0.835 0.000 2.365 442 S HA -0.143 4.377 4.470 0.083 0.000 0.225 442 S C 1.951 176.360 174.600 -0.317 0.000 1.039 442 S CA 1.815 59.649 58.200 -0.610 0.000 1.033 442 S CB -0.164 62.847 63.200 -0.315 0.000 0.887 442 S HN 0.414 nan 8.310 nan 0.000 0.447 443 S N 0.983 116.533 115.700 -0.250 0.000 2.383 443 S HA -0.085 4.435 4.470 0.083 0.000 0.227 443 S C 1.837 176.369 174.600 -0.113 0.000 1.026 443 S CA 1.089 59.198 58.200 -0.151 0.000 0.981 443 S CB -0.229 62.904 63.200 -0.112 0.000 0.818 443 S HN 0.517 nan 8.310 nan 0.000 0.472 444 K N 0.058 120.365 120.400 -0.154 0.000 2.057 444 K HA -0.156 4.214 4.320 0.083 0.000 0.207 444 K C 1.803 178.443 176.600 0.066 0.000 1.049 444 K CA 1.432 57.678 56.287 -0.069 0.000 0.931 444 K CB -0.196 32.240 32.500 -0.107 0.000 0.714 444 K HN 0.331 nan 8.250 nan 0.000 0.440 445 W N 0.949 122.190 121.300 -0.097 0.000 2.335 445 W HA -0.160 4.549 4.660 0.081 0.000 0.311 445 W C 2.183 178.637 176.519 -0.110 0.000 1.213 445 W CA 0.456 57.743 57.345 -0.097 0.000 1.274 445 W CB -1.179 28.217 29.460 -0.105 0.000 1.148 445 W HN -0.068 nan 8.180 nan 0.000 0.498 446 V N 0.748 120.723 119.914 0.102 0.000 2.237 446 V HA -0.316 3.854 4.120 0.083 0.000 0.245 446 V C 2.233 178.318 176.094 -0.015 0.000 1.046 446 V CA 2.019 64.295 62.300 -0.039 0.000 1.007 446 V CB -1.121 30.593 31.823 -0.182 0.000 0.638 446 V HN 0.037 nan 8.190 nan 0.000 0.445 447 I N 0.079 120.644 120.570 -0.009 0.000 2.248 447 I HA -0.354 3.866 4.170 0.083 0.000 0.248 447 I C 2.671 178.790 176.117 0.004 0.000 1.107 447 I CA 2.121 63.419 61.300 -0.004 0.000 1.373 447 I CB -0.416 37.578 38.000 -0.010 0.000 1.055 447 I HN 0.481 nan 8.210 nan 0.000 0.418 448 Q N 0.959 120.773 119.800 0.023 0.000 2.291 448 Q HA -0.159 4.230 4.340 0.083 0.000 0.205 448 Q C 0.995 176.998 176.000 0.005 0.000 0.970 448 Q CA 1.166 56.983 55.803 0.023 0.000 0.876 448 Q CB 0.016 28.788 28.738 0.056 0.000 0.935 448 Q HN 0.534 nan 8.270 nan 0.000 0.455 449 N N -0.620 118.077 118.700 -0.004 0.000 2.320 449 N HA 0.106 4.895 4.740 0.083 0.000 0.237 449 N C 0.181 175.675 175.510 -0.027 0.000 1.129 449 N CA 0.668 53.703 53.050 -0.025 0.000 0.854 449 N CB 1.238 39.694 38.487 -0.052 0.000 1.083 449 N HN 0.466 nan 8.380 nan 0.000 0.504 450 G N 0.245 109.035 108.800 -0.016 0.000 2.225 450 G HA2 -0.255 3.754 3.960 0.083 0.000 0.254 450 G HA3 -0.255 3.754 3.960 0.083 0.000 0.254 450 G C 0.564 175.453 174.900 -0.018 0.000 0.988 450 G CA 0.012 45.101 45.100 -0.017 0.000 0.625 450 G HN 0.521 nan 8.290 nan 0.000 0.527 451 G N -0.716 108.088 108.800 0.008 0.000 2.554 451 G HA2 0.531 4.540 3.960 0.083 0.000 0.238 451 G HA3 0.531 4.540 3.960 0.083 0.000 0.238 451 G C -0.154 174.757 174.900 0.018 0.000 1.259 451 G CA 0.517 45.672 45.100 0.092 0.000 0.843 451 G HN 1.097 nan 8.290 nan 0.000 0.582 452 V N 3.027 122.904 119.914 -0.062 0.000 2.407 452 V HA 0.336 4.505 4.120 0.083 0.000 0.291 452 V C 0.086 176.134 176.094 -0.075 0.000 1.018 452 V CA -0.494 61.671 62.300 -0.225 0.000 0.842 452 V CB 1.296 32.682 31.823 -0.727 0.000 0.996 452 V HN 0.583 nan 8.190 nan 0.000 0.426 453 I N 3.434 124.022 120.570 0.031 0.000 2.359 453 I HA 0.368 4.588 4.170 0.083 0.000 0.294 453 I C -0.264 175.896 176.117 0.073 0.000 0.987 453 I CA -0.643 60.720 61.300 0.105 0.000 1.225 453 I CB 1.479 39.519 38.000 0.067 0.000 1.366 453 I HN 0.485 nan 8.210 nan 0.000 0.466 454 D N 5.889 126.355 120.400 0.111 0.000 2.346 454 D HA 0.007 4.696 4.640 0.083 0.000 0.260 454 D C 0.299 176.637 176.300 0.063 0.000 1.252 454 D CA 0.185 54.245 54.000 0.100 0.000 0.895 454 D CB 0.233 41.099 40.800 0.111 0.000 1.097 454 D HN 0.535 nan 8.370 nan 0.000 0.489 455 N N 2.563 121.293 118.700 0.049 0.000 1.903 455 N HA -0.311 4.479 4.740 0.083 0.000 0.309 455 N C 0.322 175.848 175.510 0.027 0.000 1.241 455 N CA 0.687 53.756 53.050 0.031 0.000 0.802 455 N CB 0.409 38.913 38.487 0.027 0.000 1.026 455 N HN 0.209 nan 8.380 nan 0.000 0.492 456 Q N -1.197 118.614 119.800 0.018 0.000 2.342 456 Q HA -0.127 4.262 4.340 0.083 0.000 0.196 456 Q C -0.016 175.992 176.000 0.014 0.000 0.629 456 Q CA 1.709 57.520 55.803 0.013 0.000 1.365 456 Q CB -1.859 26.887 28.738 0.013 0.000 1.406 456 Q HN 0.824 nan 8.270 nan 0.000 0.840 457 G N -0.198 108.615 108.800 0.022 0.000 2.389 457 G HA2 0.675 4.684 3.960 0.083 0.000 0.317 457 G HA3 0.675 4.684 3.960 0.083 0.000 0.317 457 G C -0.769 174.137 174.900 0.011 0.000 1.137 457 G CA -0.522 44.593 45.100 0.026 0.000 0.870 457 G HN 0.039 nan 8.290 nan 0.000 0.496 458 L N 0.962 122.187 121.223 0.003 0.000 2.401 458 L HA 0.591 4.981 4.340 0.083 0.000 0.266 458 L C 0.079 176.935 176.870 -0.023 0.000 0.991 458 L CA -1.165 53.663 54.840 -0.020 0.000 0.818 458 L CB 2.352 44.396 42.059 -0.024 0.000 1.321 458 L HN 0.522 nan 8.230 nan 0.000 0.413 459 V N -0.973 118.907 119.914 -0.057 0.000 3.096 459 V HA 0.641 4.810 4.120 0.083 0.000 0.319 459 V C -0.662 175.396 176.094 -0.060 0.000 1.103 459 V CA -0.705 61.551 62.300 -0.073 0.000 1.016 459 V CB 1.971 33.688 31.823 -0.177 0.000 1.090 459 V HN 0.869 nan 8.190 nan 0.000 0.449 460 E N 0.544 120.725 120.200 -0.032 0.000 2.210 460 E HA 0.624 5.024 4.350 0.083 0.000 0.266 460 E C -1.794 174.824 176.600 0.029 0.000 0.883 460 E CA -0.726 55.694 56.400 0.032 0.000 0.761 460 E CB 2.289 32.029 29.700 0.067 0.000 1.156 460 E HN 0.661 nan 8.360 nan 0.000 0.412 461 V N 4.127 124.073 119.914 0.054 0.000 2.394 461 V HA 0.122 4.292 4.120 0.083 0.000 0.282 461 V C -0.030 176.164 176.094 0.168 0.000 1.031 461 V CA -0.698 61.670 62.300 0.112 0.000 0.881 461 V CB 1.516 33.473 31.823 0.223 0.000 0.982 461 V HN 0.731 nan 8.190 nan 0.000 0.451 462 D N 3.068 123.561 120.400 0.154 0.000 2.350 462 D HA 0.131 4.820 4.640 0.083 0.000 0.249 462 D C 1.215 177.610 176.300 0.159 0.000 1.119 462 D CA 0.321 54.410 54.000 0.149 0.000 0.886 462 D CB 1.869 42.742 40.800 0.121 0.000 1.195 462 D HN 0.463 nan 8.370 nan 0.000 0.437 463 S N 2.974 118.765 115.700 0.152 0.000 2.400 463 S HA -0.172 4.347 4.470 0.083 0.000 0.232 463 S C 1.680 176.359 174.600 0.131 0.000 1.025 463 S CA 0.826 59.109 58.200 0.139 0.000 0.993 463 S CB -0.029 63.241 63.200 0.116 0.000 0.808 463 S HN 0.535 nan 8.310 nan 0.000 0.478 464 K N 0.347 120.817 120.400 0.117 0.000 2.160 464 K HA -0.130 4.240 4.320 0.083 0.000 0.206 464 K C 1.795 178.449 176.600 0.090 0.000 1.047 464 K CA 1.607 57.952 56.287 0.098 0.000 0.930 464 K CB -0.192 32.360 32.500 0.086 0.000 0.720 464 K HN 0.339 nan 8.250 nan 0.000 0.450 465 T N -0.842 113.778 114.554 0.110 0.000 2.852 465 T HA -0.013 4.386 4.350 0.083 0.000 0.256 465 T C 0.673 175.445 174.700 0.121 0.000 1.038 465 T CA 0.621 62.794 62.100 0.121 0.000 1.141 465 T CB 0.187 69.165 68.868 0.185 0.000 0.869 465 T HN 0.055 nan 8.240 nan 0.000 0.439 466 S N -0.819 114.954 115.700 0.122 0.000 2.614 466 S HA 0.419 4.939 4.470 0.083 0.000 0.275 466 S C -0.199 174.439 174.600 0.063 0.000 1.161 466 S CA -0.855 57.375 58.200 0.050 0.000 0.969 466 S CB 1.086 64.260 63.200 -0.043 0.000 1.059 466 S HN 0.331 nan 8.310 nan 0.000 0.482 467 Y N 4.378 124.625 120.300 -0.088 0.000 2.153 467 Y HA 0.282 4.881 4.550 0.081 0.000 0.289 467 Y C 1.550 177.391 175.900 -0.099 0.000 1.127 467 Y CA 2.169 60.238 58.100 -0.052 0.000 1.131 467 Y CB 0.024 38.448 38.460 -0.061 0.000 0.995 467 Y HN 0.717 nan 8.280 nan 0.000 0.505 468 G N -1.998 106.692 108.800 -0.184 0.000 4.773 468 G HA2 0.417 4.427 3.960 0.083 0.000 0.269 468 G HA3 0.417 4.427 3.960 0.083 0.000 0.269 468 G C 0.557 174.672 174.900 -1.309 0.000 0.992 468 G CA 0.023 44.825 45.100 -0.497 0.000 0.775 468 G HN 0.874 nan 8.290 nan 0.000 0.471 469 G N 0.393 108.096 108.800 -1.829 0.000 2.201 469 G HA2 -0.204 3.806 3.960 0.083 0.000 0.212 469 G HA3 -0.204 3.806 3.960 0.083 0.000 0.212 469 G C 0.396 174.902 174.900 -0.656 0.000 0.994 469 G CA 0.234 44.314 45.100 -1.699 0.000 0.644 469 G HN 0.845 nan 8.290 nan 0.000 0.508 470 E N 1.218 121.170 120.200 -0.413 0.000 2.342 470 E HA 0.488 4.888 4.350 0.083 0.000 0.257 470 E C 1.234 177.776 176.600 -0.096 0.000 1.150 470 E CA 0.259 56.541 56.400 -0.196 0.000 0.926 470 E CB 0.395 30.015 29.700 -0.133 0.000 1.074 470 E HN 1.668 nan 8.360 nan 0.000 0.449 471 G N 0.993 109.780 108.800 -0.022 0.000 2.203 471 G HA2 -0.267 3.743 3.960 0.083 0.000 0.263 471 G HA3 -0.267 3.743 3.960 0.083 0.000 0.263 471 G C 0.506 175.525 174.900 0.198 0.000 1.012 471 G CA 0.706 45.847 45.100 0.068 0.000 0.749 471 G HN 0.445 nan 8.290 nan 0.000 0.512 472 L N -0.797 120.492 121.223 0.109 0.000 2.640 472 L HA 0.237 4.627 4.340 0.083 0.000 0.230 472 L C 2.219 179.068 176.870 -0.035 0.000 1.123 472 L CA 0.352 55.238 54.840 0.076 0.000 0.900 472 L CB 0.120 42.150 42.059 -0.050 0.000 1.146 472 L HN 0.177 nan 8.230 nan 0.000 0.484 473 E N 0.779 121.021 120.200 0.069 0.000 2.147 473 E HA -0.287 4.113 4.350 0.083 0.000 0.199 473 E C 1.777 178.406 176.600 0.049 0.000 1.005 473 E CA 1.829 58.254 56.400 0.042 0.000 0.810 473 E CB -0.399 29.342 29.700 0.067 0.000 0.736 473 E HN 0.623 nan 8.360 nan 0.000 0.460 474 F N -0.010 119.965 119.950 0.042 0.000 2.411 474 F HA -0.136 4.440 4.527 0.082 0.000 0.299 474 F C 1.737 177.593 175.800 0.092 0.000 1.077 474 F CA 0.830 58.865 58.000 0.058 0.000 1.439 474 F CB -0.790 38.245 39.000 0.057 0.000 1.085 474 F HN 0.000 nan 8.300 nan 0.000 0.564 475 V N -1.222 118.341 119.914 -0.585 0.000 3.623 475 V HA 0.082 4.252 4.120 0.083 0.000 0.271 475 V C 0.813 176.860 176.094 -0.078 0.000 1.248 475 V CA 0.215 62.307 62.300 -0.347 0.000 1.156 475 V CB -1.739 29.883 31.823 -0.336 0.000 0.870 475 V HN 0.369 nan 8.190 nan 0.000 0.453 476 N N 1.761 120.426 118.700 -0.059 0.000 2.359 476 N HA 0.325 5.115 4.740 0.083 0.000 0.261 476 N C 1.419 176.921 175.510 -0.012 0.000 1.267 476 N CA 1.823 54.861 53.050 -0.020 0.000 0.864 476 N CB 0.490 38.976 38.487 -0.002 0.000 1.063 476 N HN 0.653 nan 8.380 nan 0.000 0.474 477 G N 1.045 109.833 108.800 -0.021 0.000 2.377 477 G HA2 -0.336 3.674 3.960 0.083 0.000 0.250 477 G HA3 -0.336 3.674 3.960 0.083 0.000 0.250 477 G C 0.265 175.141 174.900 -0.041 0.000 1.039 477 G CA 0.737 45.828 45.100 -0.016 0.000 0.625 477 G HN 0.729 nan 8.290 nan 0.000 0.526 478 K N 1.150 121.495 120.400 -0.092 0.000 2.319 478 K HA 0.465 4.834 4.320 0.083 0.000 0.265 478 K C 0.351 176.672 176.600 -0.464 0.000 1.000 478 K CA -0.196 55.943 56.287 -0.247 0.000 0.943 478 K CB 0.602 32.893 32.500 -0.349 0.000 0.950 478 K HN 0.541 nan 8.250 nan 0.000 0.485 479 H N -0.011 118.718 119.070 -0.569 0.000 2.533 479 H HA 0.551 5.157 4.556 0.083 0.000 0.343 479 H C -0.727 174.132 175.328 -0.782 0.000 1.160 479 H CA -0.379 55.398 56.048 -0.452 0.000 1.218 479 H CB 1.108 30.744 29.762 -0.210 0.000 1.566 479 H HN 0.371 nan 8.280 nan 0.000 0.522 480 F N -0.257 119.732 119.950 0.066 0.000 2.613 480 F HA 0.469 5.046 4.527 0.083 0.000 0.310 480 F C 0.430 176.262 175.800 0.052 0.000 1.085 480 F CA -0.826 57.203 58.000 0.048 0.000 0.945 480 F CB 1.201 40.206 39.000 0.009 0.000 1.298 480 F HN 0.448 nan 8.300 nan 0.000 0.455 481 K N 0.312 120.855 120.400 0.240 0.000 2.221 481 K HA 0.595 4.965 4.320 0.083 0.000 0.243 481 K C -0.570 176.100 176.600 0.117 0.000 0.968 481 K CA -1.129 55.243 56.287 0.142 0.000 0.846 481 K CB 0.918 33.478 32.500 0.100 0.000 1.141 481 K HN 0.716 nan 8.250 nan 0.000 0.434 482 N N 0.292 119.038 118.700 0.077 0.000 2.294 482 N HA 0.208 4.998 4.740 0.083 0.000 0.263 482 N C 1.234 176.771 175.510 0.045 0.000 1.281 482 N CA 2.379 55.459 53.050 0.050 0.000 0.846 482 N CB 0.112 38.619 38.487 0.034 0.000 1.061 482 N HN 1.338 nan 8.380 nan 0.000 0.478 483 G N 1.957 110.776 108.800 0.033 0.000 2.176 483 G HA2 -0.249 3.761 3.960 0.083 0.000 0.253 483 G HA3 -0.249 3.761 3.960 0.083 0.000 0.253 483 G C -0.324 174.601 174.900 0.042 0.000 0.979 483 G CA 0.156 45.273 45.100 0.028 0.000 0.641 483 G HN 0.680 nan 8.290 nan 0.000 0.530 484 D N 0.119 120.556 120.400 0.063 0.000 2.372 484 D HA 0.499 5.189 4.640 0.083 0.000 0.243 484 D C 0.871 177.198 176.300 0.044 0.000 1.121 484 D CA 0.253 54.306 54.000 0.087 0.000 0.898 484 D CB 0.884 41.790 40.800 0.176 0.000 1.202 484 D HN 0.324 nan 8.370 nan 0.000 0.428 485 I N 2.366 122.973 120.570 0.061 0.000 2.378 485 I HA 0.330 4.550 4.170 0.083 0.000 0.291 485 I C 0.240 176.397 176.117 0.067 0.000 0.992 485 I CA -0.498 60.832 61.300 0.051 0.000 1.154 485 I CB 1.055 39.092 38.000 0.061 0.000 1.315 485 I HN 0.099 nan 8.210 nan 0.000 0.448 486 I N 0.000 120.593 120.570 0.038 0.000 2.984 486 I HA 0.000 4.220 4.170 0.083 0.000 0.288 486 I CA 0.000 61.345 61.300 0.074 0.000 1.566 486 I CB 0.000 37.937 38.000 -0.105 0.000 1.214 486 I HN 0.000 nan 8.210 nan 0.000 0.494