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 3e8c_1_B DATA FIRST_RESID 4 DATA SEQUENCE AAAKKGXEQE SVKEFLAKAK EDFLKKWENP AQNTAHLDQF ERIKTLGTGS DATA SEQUENCE FGRVMLVKHM ETGNHYAMKI LDKQKVVKLK QIEHTLNEKR ILQAVNFPFL DATA SEQUENCE VKLEFSFKDN SNLYMVMEYV PGGEMFSHLR RIGRFSEPHA RFYAAQIVLT DATA SEQUENCE FEYLHSLDLI YRDLKPENLL IDQQGYIQVT DFGFAKRVKG RTWXLCGTPE DATA SEQUENCE YLAPEIILSK GYNKAVDWWA LGVLIYEMAA GYPPFFADQP IQIYEKIVSG DATA SEQUENCE KVRFPSHFSS DLKDLLRNLL QVDLTKRFGN LKNGVNDIKN HKWFATTDWI DATA SEQUENCE AIYQRKVEAP FIPKFKGPGD TSNFDDYEEE EIRVXINEKC GKEFSEF 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 4 A HA 0.000 nan 4.320 nan 0.000 0.244 4 A C 0.000 177.588 177.584 0.006 0.000 1.274 4 A CA 0.000 52.040 52.037 0.005 0.000 0.836 4 A CB 0.000 19.003 19.000 0.005 0.000 0.831 5 A N 0.267 123.091 122.820 0.007 0.000 2.123 5 A HA 0.553 4.876 4.320 0.005 0.000 0.214 5 A C 1.953 179.542 177.584 0.009 0.000 1.152 5 A CA 1.724 53.767 52.037 0.009 0.000 0.728 5 A CB -0.618 18.389 19.000 0.011 0.000 0.814 5 A HN 1.624 nan 8.150 nan 0.000 0.464 6 A N 0.144 122.968 122.820 0.007 0.000 2.209 6 A HA 0.018 4.341 4.320 0.005 0.000 0.212 6 A C 1.722 179.307 177.584 0.003 0.000 1.158 6 A CA 0.907 52.947 52.037 0.004 0.000 0.742 6 A CB -0.385 18.617 19.000 0.003 0.000 0.790 6 A HN 0.487 nan 8.150 nan 0.000 0.472 7 K N 0.031 120.433 120.400 0.004 0.000 2.519 7 K HA -0.078 4.245 4.320 0.005 0.000 0.196 7 K C -0.299 176.304 176.600 0.004 0.000 1.041 7 K CA 0.849 57.139 56.287 0.004 0.000 0.954 7 K CB -0.069 32.434 32.500 0.005 0.000 0.774 7 K HN 0.402 nan 8.250 nan 0.000 0.480 8 K N 0.801 121.204 120.400 0.005 0.000 2.606 8 K HA 0.281 4.604 4.320 0.005 0.000 0.196 8 K C -0.245 176.356 176.600 0.001 0.000 1.048 8 K CA -0.387 55.904 56.287 0.005 0.000 1.017 8 K CB 1.574 34.081 32.500 0.011 0.000 1.413 8 K HN 0.177 nan 8.250 nan 0.000 0.568 12 Q N 1.052 120.839 119.800 -0.022 0.000 2.364 12 Q HA -0.098 4.245 4.340 0.005 0.000 0.207 12 Q C 1.259 177.251 176.000 -0.014 0.000 0.970 12 Q CA 0.981 56.765 55.803 -0.031 0.000 0.888 12 Q CB 0.108 28.823 28.738 -0.038 0.000 0.951 12 Q HN 0.054 nan 8.270 nan 0.000 0.469 13 E N 0.133 120.331 120.200 -0.004 0.000 2.511 13 E HA -0.041 4.313 4.350 0.005 0.000 0.196 13 E C -0.327 176.286 176.600 0.021 0.000 1.066 13 E CA 0.308 56.712 56.400 0.007 0.000 0.871 13 E CB 0.482 30.186 29.700 0.008 0.000 0.863 13 E HN 0.210 nan 8.360 nan 0.000 0.520 14 S N -2.201 113.512 115.700 0.021 0.000 2.751 14 S HA 0.194 4.667 4.470 0.005 0.000 0.148 14 S C 0.483 175.099 174.600 0.025 0.000 1.057 14 S CA -0.158 58.068 58.200 0.045 0.000 1.103 14 S CB -0.854 62.370 63.200 0.040 0.000 1.709 14 S HN -0.040 nan 8.310 nan 0.000 0.484 15 V N 1.417 121.328 119.914 -0.005 0.000 0.682 15 V HA -0.512 3.611 4.120 0.005 0.000 0.092 15 V C 2.419 178.578 176.094 0.109 0.000 0.923 15 V CA 2.333 64.650 62.300 0.029 0.000 3.127 15 V CB -1.892 29.916 31.823 -0.024 0.000 0.273 15 V HN 0.724 nan 8.190 nan 0.000 0.228 16 K N -0.190 120.246 120.400 0.061 0.000 2.032 16 K HA -0.204 4.119 4.320 0.005 0.000 0.209 16 K C 2.104 178.746 176.600 0.070 0.000 1.048 16 K CA 2.174 58.494 56.287 0.056 0.000 0.927 16 K CB -0.267 32.249 32.500 0.026 0.000 0.712 16 K HN 0.771 nan 8.250 nan 0.000 0.441 17 E N -0.159 120.087 120.200 0.077 0.000 2.077 17 E HA -0.201 4.152 4.350 0.005 0.000 0.193 17 E C 1.833 178.491 176.600 0.096 0.000 0.989 17 E CA 1.099 57.542 56.400 0.072 0.000 0.800 17 E CB -0.163 29.578 29.700 0.067 0.000 0.746 17 E HN 0.251 nan 8.360 nan 0.000 0.452 18 F N 1.444 121.397 119.950 0.006 0.000 2.095 18 F HA -0.190 4.339 4.527 0.004 0.000 0.298 18 F C 1.913 177.742 175.800 0.049 0.000 1.104 18 F CA 1.354 59.365 58.000 0.019 0.000 1.232 18 F CB -0.082 38.906 39.000 -0.020 0.000 0.987 18 F HN -0.089 nan 8.300 nan 0.000 0.475 19 L N -0.203 121.123 121.223 0.170 0.000 2.201 19 L HA -0.129 4.214 4.340 0.005 0.000 0.212 19 L C 2.720 179.558 176.870 -0.054 0.000 1.105 19 L CA 0.864 55.739 54.840 0.060 0.000 0.775 19 L CB -1.014 41.118 42.059 0.122 0.000 0.913 19 L HN 0.291 nan 8.230 nan 0.000 0.440 20 A N -0.367 122.435 122.820 -0.030 0.000 1.898 20 A HA -0.148 4.175 4.320 0.005 0.000 0.216 20 A C 2.330 179.881 177.584 -0.054 0.000 1.181 20 A CA 1.183 53.200 52.037 -0.033 0.000 0.620 20 A CB -0.209 18.786 19.000 -0.009 0.000 0.819 20 A HN 0.125 nan 8.150 nan 0.000 0.442 21 K N -0.037 120.310 120.400 -0.088 0.000 2.097 21 K HA -0.023 4.300 4.320 0.005 0.000 0.205 21 K C 2.231 178.764 176.600 -0.112 0.000 1.050 21 K CA 1.258 57.487 56.287 -0.098 0.000 0.938 21 K CB -0.646 31.781 32.500 -0.121 0.000 0.718 21 K HN 0.441 nan 8.250 nan 0.000 0.442 22 A N 1.343 124.043 122.820 -0.201 0.000 1.933 22 A HA -0.185 4.139 4.320 0.005 0.000 0.218 22 A C 2.182 179.760 177.584 -0.009 0.000 1.175 22 A CA 1.752 53.726 52.037 -0.105 0.000 0.628 22 A CB -0.298 18.632 19.000 -0.117 0.000 0.814 22 A HN 0.275 nan 8.150 nan 0.000 0.444 23 K N -0.304 120.065 120.400 -0.052 0.000 2.062 23 K HA -0.126 4.198 4.320 0.005 0.000 0.205 23 K C 1.945 178.596 176.600 0.085 0.000 1.051 23 K CA 1.343 57.629 56.287 -0.002 0.000 0.941 23 K CB -0.147 32.324 32.500 -0.048 0.000 0.719 23 K HN 0.600 nan 8.250 nan 0.000 0.440 24 E N 0.574 120.798 120.200 0.040 0.000 2.058 24 E HA -0.209 4.144 4.350 0.005 0.000 0.194 24 E C 1.618 178.257 176.600 0.065 0.000 0.997 24 E CA 1.571 57.997 56.400 0.045 0.000 0.801 24 E CB -0.040 29.671 29.700 0.018 0.000 0.746 24 E HN 0.381 nan 8.360 nan 0.000 0.450 25 D N 0.133 120.576 120.400 0.072 0.000 2.117 25 D HA -0.151 4.492 4.640 0.005 0.000 0.198 25 D C 1.720 178.100 176.300 0.133 0.000 0.982 25 D CA 0.692 54.744 54.000 0.087 0.000 0.828 25 D CB -0.405 40.447 40.800 0.086 0.000 0.967 25 D HN 0.119 nan 8.370 nan 0.000 0.464 26 F N 1.462 121.434 119.950 0.037 0.000 2.102 26 F HA -0.100 4.430 4.527 0.004 0.000 0.298 26 F C 2.108 177.966 175.800 0.096 0.000 1.105 26 F CA 1.088 59.121 58.000 0.056 0.000 1.239 26 F CB -0.256 38.728 39.000 -0.027 0.000 0.991 26 F HN -0.144 nan 8.300 nan 0.000 0.474 27 L N 0.286 121.543 121.223 0.057 0.000 2.141 27 L HA -0.194 4.149 4.340 0.005 0.000 0.209 27 L C 2.473 179.348 176.870 0.010 0.000 1.094 27 L CA 1.086 55.934 54.840 0.013 0.000 0.763 27 L CB -0.658 41.460 42.059 0.097 0.000 0.908 27 L HN 0.099 nan 8.230 nan 0.000 0.437 28 K N 0.532 120.936 120.400 0.007 0.000 2.026 28 K HA -0.189 4.134 4.320 0.005 0.000 0.208 28 K C 2.063 178.647 176.600 -0.027 0.000 1.048 28 K CA 1.383 57.670 56.287 0.001 0.000 0.929 28 K CB -0.166 32.339 32.500 0.009 0.000 0.713 28 K HN 0.333 nan 8.250 nan 0.000 0.439 29 K N -0.066 120.304 120.400 -0.050 0.000 2.155 29 K HA -0.109 4.214 4.320 0.005 0.000 0.203 29 K C 1.907 178.446 176.600 -0.102 0.000 1.052 29 K CA 0.727 56.974 56.287 -0.067 0.000 0.948 29 K CB -0.084 32.390 32.500 -0.044 0.000 0.728 29 K HN 0.339 nan 8.250 nan 0.000 0.448 30 W N 2.510 123.550 121.300 -0.434 0.000 2.358 30 W HA -0.234 4.430 4.660 0.006 0.000 0.303 30 W C 1.788 178.177 176.519 -0.216 0.000 1.208 30 W CA 1.878 58.958 57.345 -0.441 0.000 1.274 30 W CB 0.196 29.226 29.460 -0.717 0.000 1.138 30 W HN 0.117 nan 8.180 nan 0.000 0.515 31 E N 1.430 121.601 120.200 -0.049 0.000 2.047 31 E HA -0.190 4.163 4.350 0.005 0.000 0.191 31 E C -0.044 176.483 176.600 -0.122 0.000 0.987 31 E CA 1.482 57.835 56.400 -0.079 0.000 0.799 31 E CB -0.681 29.016 29.700 -0.004 0.000 0.752 31 E HN 0.156 nan 8.360 nan 0.000 0.449 32 N N 2.195 120.837 118.700 -0.098 0.000 2.976 32 N HA 0.276 5.019 4.740 0.005 0.000 0.255 32 N C -2.605 172.843 175.510 -0.102 0.000 1.312 32 N CA -1.281 51.715 53.050 -0.089 0.000 0.897 32 N CB 1.420 39.876 38.487 -0.053 0.000 1.184 32 N HN 0.178 nan 8.380 nan 0.000 0.497 33 P HA 0.212 nan 4.420 nan 0.000 0.274 33 P C -0.668 176.570 177.300 -0.104 0.000 1.246 33 P CA -0.493 62.521 63.100 -0.143 0.000 0.795 33 P CB 0.863 32.436 31.700 -0.211 0.000 1.006 34 A N 1.740 124.503 122.820 -0.094 0.000 2.310 34 A HA 0.455 4.779 4.320 0.005 0.000 0.299 34 A C -0.114 177.423 177.584 -0.077 0.000 1.147 34 A CA -0.312 51.685 52.037 -0.066 0.000 0.818 34 A CB 0.296 19.266 19.000 -0.050 0.000 1.096 34 A HN 0.567 nan 8.150 nan 0.000 0.495 35 Q N 0.708 120.485 119.800 -0.038 0.000 2.421 35 Q HA 0.326 4.669 4.340 0.005 0.000 0.280 35 Q C -0.602 175.422 176.000 0.039 0.000 1.085 35 Q CA -1.032 54.760 55.803 -0.018 0.000 0.807 35 Q CB 1.678 30.409 28.738 -0.012 0.000 1.405 35 Q HN 0.901 nan 8.270 nan 0.000 0.419 36 N N 1.345 120.103 118.700 0.097 0.000 2.689 36 N HA -0.180 4.563 4.740 0.005 0.000 0.263 36 N C 0.127 175.674 175.510 0.061 0.000 0.987 36 N CA 0.853 53.968 53.050 0.110 0.000 0.782 36 N CB -0.189 38.322 38.487 0.041 0.000 0.903 36 N HN 0.754 nan 8.380 nan 0.000 0.547 37 T N -2.697 111.948 114.554 0.151 0.000 3.129 37 T HA 0.483 4.836 4.350 0.005 0.000 0.251 37 T C 0.687 175.485 174.700 0.164 0.000 1.117 37 T CA 0.584 62.792 62.100 0.180 0.000 1.034 37 T CB 0.561 69.581 68.868 0.253 0.000 0.968 37 T HN 0.537 nan 8.240 nan 0.000 0.526 38 A N -0.154 122.661 122.820 -0.007 0.000 2.493 38 A HA 0.743 5.067 4.320 0.005 0.000 0.300 38 A C -1.724 175.274 177.584 -0.976 0.000 1.152 38 A CA -1.061 50.762 52.037 -0.356 0.000 0.643 38 A CB 0.855 19.660 19.000 -0.325 0.000 1.316 38 A HN 0.452 nan 8.150 nan 0.000 0.469 39 H N -1.262 117.205 119.070 -1.006 0.000 2.865 39 H HA 0.480 5.039 4.556 0.006 0.000 0.372 39 H C 0.677 175.503 175.328 -0.836 0.000 1.173 39 H CA -0.624 54.770 56.048 -1.091 0.000 1.147 39 H CB 1.766 31.238 29.762 -0.485 0.000 1.805 39 H HN 0.540 nan 8.280 nan 0.000 0.553 40 L N 1.408 122.430 121.223 -0.334 0.000 2.083 40 L HA -0.126 4.218 4.340 0.005 0.000 0.209 40 L C 1.482 178.385 176.870 0.054 0.000 1.083 40 L CA 2.032 56.887 54.840 0.026 0.000 0.752 40 L CB -0.382 41.651 42.059 -0.042 0.000 0.899 40 L HN 0.816 nan 8.230 nan 0.000 0.433 41 D N -1.833 118.529 120.400 -0.064 0.000 2.371 41 D HA -0.204 4.439 4.640 0.005 0.000 0.221 41 D C 1.652 177.861 176.300 -0.151 0.000 0.986 41 D CA 0.783 54.727 54.000 -0.094 0.000 0.899 41 D CB -0.488 40.225 40.800 -0.144 0.000 0.902 41 D HN 0.536 nan 8.370 nan 0.000 0.530 42 Q N -1.042 118.613 119.800 -0.242 0.000 2.451 42 Q HA 0.148 4.491 4.340 0.005 0.000 0.206 42 Q C -0.432 175.198 176.000 -0.617 0.000 0.947 42 Q CA 0.257 55.774 55.803 -0.476 0.000 0.937 42 Q CB 0.187 28.524 28.738 -0.668 0.000 1.025 42 Q HN 0.292 nan 8.270 nan 0.000 0.511 43 F N 0.385 120.321 119.950 -0.022 0.000 2.520 43 F HA 0.304 4.835 4.527 0.005 0.000 0.322 43 F C 0.038 175.841 175.800 0.006 0.000 1.103 43 F CA -1.191 56.828 58.000 0.032 0.000 0.926 43 F CB 1.554 40.600 39.000 0.078 0.000 1.154 43 F HN -0.197 nan 8.300 nan 0.000 0.453 44 E N 3.383 123.685 120.200 0.170 0.000 2.146 44 E HA 0.171 4.524 4.350 0.005 0.000 0.282 44 E C -0.328 176.332 176.600 0.100 0.000 0.989 44 E CA -0.827 55.625 56.400 0.086 0.000 0.799 44 E CB 0.809 30.523 29.700 0.024 0.000 1.088 44 E HN 0.457 nan 8.360 nan 0.000 0.397 45 R N 5.803 126.351 120.500 0.081 0.000 2.267 45 R HA 0.137 4.480 4.340 0.005 0.000 0.319 45 R C 0.062 176.385 176.300 0.039 0.000 1.067 45 R CA 0.176 56.313 56.100 0.062 0.000 0.936 45 R CB 0.303 30.639 30.300 0.061 0.000 1.006 45 R HN 0.746 nan 8.270 nan 0.000 0.452 46 I N 2.499 123.085 120.570 0.025 0.000 3.136 46 I HA 0.199 4.373 4.170 0.005 0.000 0.262 46 I C 0.447 176.571 176.117 0.011 0.000 1.132 46 I CA 0.266 61.578 61.300 0.021 0.000 1.450 46 I CB 0.211 38.227 38.000 0.026 0.000 1.315 46 I HN 0.487 nan 8.210 nan 0.000 0.460 47 K N 0.035 120.429 120.400 -0.010 0.000 2.598 47 K HA 0.275 4.598 4.320 0.005 0.000 0.271 47 K C -1.263 175.320 176.600 -0.029 0.000 0.947 47 K CA -0.472 55.812 56.287 -0.004 0.000 0.854 47 K CB 1.973 34.473 32.500 0.000 0.000 1.401 47 K HN -0.190 nan 8.250 nan 0.000 0.415 48 T N 4.077 118.634 114.554 0.005 0.000 2.779 48 T HA 0.218 4.571 4.350 0.005 0.000 0.296 48 T C 1.179 175.871 174.700 -0.013 0.000 0.938 48 T CA -0.155 61.926 62.100 -0.032 0.000 1.119 48 T CB 0.373 69.232 68.868 -0.015 0.000 0.891 48 T HN 0.434 nan 8.240 nan 0.000 0.526 49 L N 2.272 123.415 121.223 -0.133 0.000 2.354 49 L HA 0.393 4.736 4.340 0.005 0.000 0.212 49 L C 1.367 178.175 176.870 -0.104 0.000 1.091 49 L CA -0.010 54.741 54.840 -0.148 0.000 0.828 49 L CB 0.056 41.887 42.059 -0.380 0.000 0.973 49 L HN 0.741 nan 8.230 nan 0.000 0.461 50 G N -0.742 107.810 108.800 -0.413 0.000 2.601 50 G HA2 0.512 4.475 3.960 0.005 0.000 0.291 50 G HA3 0.512 4.475 3.960 0.005 0.000 0.291 50 G C -1.253 173.217 174.900 -0.716 0.000 1.456 50 G CA -0.096 44.609 45.100 -0.658 0.000 0.804 50 G HN -0.107 nan 8.290 nan 0.000 0.499 51 T N -2.296 111.867 114.554 -0.652 0.000 2.901 51 T HA 0.922 5.275 4.350 0.005 0.000 0.293 51 T C 0.129 174.696 174.700 -0.222 0.000 1.084 51 T CA -0.176 61.703 62.100 -0.369 0.000 1.008 51 T CB 2.172 70.889 68.868 -0.250 0.000 1.170 51 T HN 1.901 nan 8.240 nan 0.000 0.509 52 G N -0.370 108.304 108.800 -0.210 0.000 2.682 52 G HA2 0.496 4.459 3.960 0.005 0.000 0.290 52 G HA3 0.496 4.459 3.960 0.005 0.000 0.290 52 G C 0.604 175.393 174.900 -0.184 0.000 1.425 52 G CA -0.145 44.815 45.100 -0.232 0.000 0.807 52 G HN 1.070 nan 8.290 nan 0.000 0.482 53 S N -0.920 114.694 115.700 -0.142 0.000 2.423 53 S HA -0.017 4.456 4.470 0.005 0.000 0.231 53 S C 1.207 175.876 174.600 0.115 0.000 1.014 53 S CA 1.724 59.948 58.200 0.039 0.000 0.965 53 S CB -0.412 62.897 63.200 0.181 0.000 0.785 53 S HN 1.128 nan 8.310 nan 0.000 0.495 54 F N -0.543 119.398 119.950 -0.015 0.000 2.814 54 F HA 0.837 5.367 4.527 0.005 0.000 0.326 54 F C 0.578 176.330 175.800 -0.080 0.000 1.159 54 F CA -0.775 57.202 58.000 -0.038 0.000 1.234 54 F CB 0.377 39.363 39.000 -0.023 0.000 1.016 54 F HN 0.362 nan 8.300 nan 0.000 0.510 55 G N 1.185 109.855 108.800 -0.218 0.000 2.404 55 G HA2 0.480 4.443 3.960 0.005 0.000 0.253 55 G HA3 0.480 4.443 3.960 0.005 0.000 0.253 55 G C -1.715 173.049 174.900 -0.226 0.000 1.253 55 G CA -0.628 44.348 45.100 -0.206 0.000 0.917 55 G HN 0.556 nan 8.290 nan 0.000 0.480 56 R N -1.826 118.547 120.500 -0.213 0.000 2.716 56 R HA 0.746 5.089 4.340 0.005 0.000 0.271 56 R C -1.702 174.487 176.300 -0.185 0.000 1.028 56 R CA -0.975 54.999 56.100 -0.210 0.000 0.883 56 R CB 1.602 31.797 30.300 -0.175 0.000 1.250 56 R HN 0.650 nan 8.270 nan 0.000 0.465 57 V N 2.182 121.981 119.914 -0.192 0.000 2.459 57 V HA 0.550 4.673 4.120 0.005 0.000 0.295 57 V C -0.078 175.930 176.094 -0.143 0.000 1.029 57 V CA -0.598 61.617 62.300 -0.142 0.000 0.874 57 V CB 1.515 33.269 31.823 -0.115 0.000 0.985 57 V HN 0.631 nan 8.190 nan 0.000 0.438 58 M N 4.443 123.979 119.600 -0.107 0.000 2.530 58 M HA 0.503 4.986 4.480 0.005 0.000 0.307 58 M C -1.104 175.117 176.300 -0.132 0.000 1.161 58 M CA -0.905 54.333 55.300 -0.104 0.000 0.903 58 M CB 2.428 34.995 32.600 -0.055 0.000 1.711 58 M HN 0.476 nan 8.290 nan 0.000 0.451 59 L N 3.815 124.925 121.223 -0.188 0.000 2.367 59 L HA 0.555 4.899 4.340 0.005 0.000 0.275 59 L C -0.646 176.170 176.870 -0.090 0.000 1.129 59 L CA -0.027 54.653 54.840 -0.267 0.000 0.839 59 L CB 0.791 42.623 42.059 -0.378 0.000 1.133 59 L HN 0.553 nan 8.230 nan 0.000 0.453 60 V N 1.980 121.883 119.914 -0.020 0.000 3.130 60 V HA 0.665 4.788 4.120 0.005 0.000 0.310 60 V C -0.887 175.285 176.094 0.130 0.000 1.158 60 V CA -1.082 61.273 62.300 0.091 0.000 1.029 60 V CB 1.881 33.783 31.823 0.133 0.000 1.057 60 V HN 0.798 nan 8.190 nan 0.000 0.436 61 K N 1.403 121.884 120.400 0.135 0.000 2.502 61 K HA 0.372 4.695 4.320 0.005 0.000 0.254 61 K C -0.696 176.039 176.600 0.225 0.000 0.947 61 K CA -0.614 55.680 56.287 0.012 0.000 0.834 61 K CB 1.013 33.397 32.500 -0.192 0.000 1.112 61 K HN 1.103 nan 8.250 nan 0.000 0.427 62 H N 6.294 125.508 119.070 0.241 0.000 3.026 62 H HA 0.017 4.576 4.556 0.006 0.000 0.289 62 H C 0.816 176.106 175.328 -0.063 0.000 1.022 62 H CA 0.231 56.343 56.048 0.107 0.000 1.477 62 H CB 0.769 30.742 29.762 0.352 0.000 1.510 62 H HN 0.684 nan 8.280 nan 0.000 0.535 63 M N 3.380 122.723 119.600 -0.427 0.000 2.123 63 M HA -0.155 4.328 4.480 0.005 0.000 0.263 63 M C 2.169 178.245 176.300 -0.373 0.000 1.069 63 M CA 1.400 56.505 55.300 -0.325 0.000 1.133 63 M CB -0.102 32.340 32.600 -0.263 0.000 1.356 63 M HN 0.576 nan 8.290 nan 0.000 0.415 64 E N 0.442 120.290 120.200 -0.587 0.000 2.085 64 E HA -0.170 4.183 4.350 0.005 0.000 0.194 64 E C 1.841 178.287 176.600 -0.258 0.000 0.994 64 E CA 2.353 58.512 56.400 -0.402 0.000 0.801 64 E CB -0.185 29.258 29.700 -0.428 0.000 0.743 64 E HN 0.553 nan 8.360 nan 0.000 0.453 65 T N -4.716 109.673 114.554 -0.275 0.000 3.040 65 T HA 0.302 4.655 4.350 0.005 0.000 0.252 65 T C 1.653 176.358 174.700 0.009 0.000 1.064 65 T CA 0.746 62.851 62.100 0.007 0.000 1.110 65 T CB 0.258 69.293 68.868 0.278 0.000 0.921 65 T HN 0.345 nan 8.240 nan 0.000 0.480 66 G N 1.844 110.616 108.800 -0.045 0.000 2.199 66 G HA2 -0.239 3.725 3.960 0.005 0.000 0.254 66 G HA3 -0.239 3.725 3.960 0.005 0.000 0.254 66 G C -0.120 174.734 174.900 -0.076 0.000 0.982 66 G CA -0.134 44.929 45.100 -0.061 0.000 0.632 66 G HN 0.633 nan 8.290 nan 0.000 0.529 67 N N 1.648 120.355 118.700 0.011 0.000 2.483 67 N HA 0.263 5.007 4.740 0.005 0.000 0.264 67 N C 0.188 175.522 175.510 -0.294 0.000 1.197 67 N CA 0.208 53.191 53.050 -0.112 0.000 0.927 67 N CB 0.192 38.603 38.487 -0.127 0.000 1.065 67 N HN 0.401 nan 8.380 nan 0.000 0.461 68 H N 1.866 120.799 119.070 -0.228 0.000 2.582 68 H HA 0.218 4.777 4.556 0.005 0.000 0.345 68 H C -0.464 174.656 175.328 -0.348 0.000 1.104 68 H CA 0.507 56.457 56.048 -0.163 0.000 1.390 68 H CB 0.627 30.363 29.762 -0.044 0.000 1.461 68 H HN 0.465 nan 8.280 nan 0.000 0.551 69 Y N -0.761 119.677 120.300 0.229 0.000 2.615 69 Y HA 0.433 4.986 4.550 0.005 0.000 0.341 69 Y C -0.070 175.869 175.900 0.066 0.000 1.089 69 Y CA -1.024 57.193 58.100 0.195 0.000 1.049 69 Y CB 1.342 39.915 38.460 0.189 0.000 1.296 69 Y HN 0.690 nan 8.280 nan 0.000 0.470 70 A N 2.416 125.414 122.820 0.297 0.000 2.310 70 A HA 0.731 5.054 4.320 0.005 0.000 0.299 70 A C -0.748 176.875 177.584 0.065 0.000 1.147 70 A CA -0.565 51.553 52.037 0.135 0.000 0.818 70 A CB 0.566 19.693 19.000 0.212 0.000 1.096 70 A HN 0.774 nan 8.150 nan 0.000 0.495 71 M N 2.791 122.383 119.600 -0.012 0.000 2.106 71 M HA 0.333 4.816 4.480 0.005 0.000 0.288 71 M C -0.740 175.529 176.300 -0.051 0.000 0.941 71 M CA -0.380 54.887 55.300 -0.054 0.000 0.934 71 M CB 1.067 33.611 32.600 -0.094 0.000 1.551 71 M HN 0.735 nan 8.290 nan 0.000 0.437 72 K N 5.692 126.061 120.400 -0.053 0.000 2.312 72 K HA 0.480 4.803 4.320 0.005 0.000 0.287 72 K C -1.339 175.182 176.600 -0.131 0.000 1.062 72 K CA -0.176 56.061 56.287 -0.083 0.000 0.934 72 K CB 0.608 33.075 32.500 -0.056 0.000 1.027 72 K HN 0.719 nan 8.250 nan 0.000 0.478 73 I N 6.598 127.064 120.570 -0.173 0.000 2.362 73 I HA 0.245 4.418 4.170 0.005 0.000 0.289 73 I C -0.571 175.366 176.117 -0.300 0.000 0.994 73 I CA -0.784 60.342 61.300 -0.289 0.000 1.158 73 I CB 1.194 39.080 38.000 -0.191 0.000 1.315 73 I HN 0.403 nan 8.210 nan 0.000 0.451 74 L N 5.298 126.289 121.223 -0.387 0.000 2.305 74 L HA 0.392 4.735 4.340 0.005 0.000 0.284 74 L C -0.154 176.533 176.870 -0.304 0.000 1.013 74 L CA -0.652 54.037 54.840 -0.251 0.000 0.819 74 L CB 1.661 43.604 42.059 -0.194 0.000 1.227 74 L HN 0.553 nan 8.230 nan 0.000 0.417 75 D N 3.510 123.818 120.400 -0.153 0.000 2.339 75 D HA 0.034 4.677 4.640 0.005 0.000 0.256 75 D C 0.861 177.061 176.300 -0.166 0.000 1.214 75 D CA 0.086 53.997 54.000 -0.149 0.000 0.877 75 D CB 1.281 42.048 40.800 -0.056 0.000 1.111 75 D HN 0.475 nan 8.370 nan 0.000 0.478 76 K N 2.562 122.788 120.400 -0.290 0.000 2.063 76 K HA -0.199 4.124 4.320 0.005 0.000 0.208 76 K C 1.893 178.487 176.600 -0.011 0.000 1.048 76 K CA 1.257 57.328 56.287 -0.360 0.000 0.928 76 K CB 0.159 32.421 32.500 -0.396 0.000 0.713 76 K HN 0.558 nan 8.250 nan 0.000 0.442 77 Q N 0.537 120.336 119.800 -0.002 0.000 2.124 77 Q HA -0.148 4.195 4.340 0.005 0.000 0.202 77 Q C 1.839 177.859 176.000 0.034 0.000 0.977 77 Q CA 1.390 57.215 55.803 0.038 0.000 0.850 77 Q CB 0.040 28.790 28.738 0.021 0.000 0.901 77 Q HN 0.255 nan 8.270 nan 0.000 0.429 78 K N -0.184 120.234 120.400 0.029 0.000 2.167 78 K HA -0.038 4.285 4.320 0.005 0.000 0.203 78 K C 2.023 178.618 176.600 -0.008 0.000 1.052 78 K CA 0.736 57.056 56.287 0.055 0.000 0.956 78 K CB 0.175 32.748 32.500 0.122 0.000 0.735 78 K HN 0.003 nan 8.250 nan 0.000 0.451 79 V N 1.080 120.962 119.914 -0.053 0.000 2.343 79 V HA -0.217 3.906 4.120 0.005 0.000 0.247 79 V C 2.225 178.260 176.094 -0.098 0.000 1.051 79 V CA 1.460 63.621 62.300 -0.231 0.000 1.036 79 V CB -0.287 31.508 31.823 -0.047 0.000 0.654 79 V HN 0.059 nan 8.190 nan 0.000 0.451 80 V N -0.300 119.645 119.914 0.052 0.000 2.307 80 V HA -0.267 3.856 4.120 0.005 0.000 0.245 80 V C 2.422 178.492 176.094 -0.039 0.000 1.045 80 V CA 2.188 64.489 62.300 0.003 0.000 1.024 80 V CB -0.685 31.160 31.823 0.037 0.000 0.651 80 V HN 0.501 nan 8.190 nan 0.000 0.449 81 K N -0.073 120.315 120.400 -0.021 0.000 2.032 81 K HA -0.146 4.177 4.320 0.005 0.000 0.209 81 K C 1.809 178.391 176.600 -0.030 0.000 1.048 81 K CA 1.652 57.930 56.287 -0.015 0.000 0.927 81 K CB -0.208 32.297 32.500 0.008 0.000 0.712 81 K HN 0.385 nan 8.250 nan 0.000 0.441 82 L N 0.984 122.172 121.223 -0.058 0.000 2.612 82 L HA 0.070 4.413 4.340 0.005 0.000 0.230 82 L C -0.030 176.781 176.870 -0.098 0.000 1.140 82 L CA 0.201 55.007 54.840 -0.057 0.000 0.896 82 L CB -0.027 42.009 42.059 -0.039 0.000 1.065 82 L HN 0.167 nan 8.230 nan 0.000 0.447 83 K N 0.291 120.621 120.400 -0.117 0.000 3.125 83 K HA -0.205 4.118 4.320 0.005 0.000 0.268 83 K C 0.145 176.634 176.600 -0.185 0.000 1.078 83 K CA 0.163 56.373 56.287 -0.129 0.000 0.775 83 K CB -1.104 31.340 32.500 -0.093 0.000 1.253 83 K HN 0.324 nan 8.250 nan 0.000 0.486 84 Q N -0.477 119.185 119.800 -0.229 0.000 2.172 84 Q HA 0.245 4.588 4.340 0.005 0.000 0.217 84 Q C 1.572 177.515 176.000 -0.094 0.000 0.832 84 Q CA -0.023 55.650 55.803 -0.216 0.000 1.010 84 Q CB 0.313 28.760 28.738 -0.485 0.000 1.133 84 Q HN 0.493 nan 8.270 nan 0.000 0.489 85 I N 0.495 121.007 120.570 -0.096 0.000 2.099 85 I HA -0.304 3.869 4.170 0.005 0.000 0.239 85 I C 2.423 178.552 176.117 0.020 0.000 1.066 85 I CA 1.536 62.808 61.300 -0.048 0.000 1.324 85 I CB -0.117 37.724 38.000 -0.264 0.000 1.037 85 I HN 0.287 nan 8.210 nan 0.000 0.401 86 E N 0.512 120.689 120.200 -0.039 0.000 2.077 86 E HA -0.259 4.094 4.350 0.005 0.000 0.193 86 E C 2.146 178.866 176.600 0.200 0.000 0.989 86 E CA 1.496 57.921 56.400 0.042 0.000 0.800 86 E CB -0.107 29.586 29.700 -0.011 0.000 0.746 86 E HN 0.607 nan 8.360 nan 0.000 0.452 87 H N -0.929 118.223 119.070 0.138 0.000 2.353 87 H HA -0.080 4.479 4.556 0.004 0.000 0.300 87 H C 2.218 177.665 175.328 0.199 0.000 1.090 87 H CA 1.391 57.552 56.048 0.189 0.000 1.327 87 H CB 0.081 29.980 29.762 0.228 0.000 1.383 87 H HN 0.152 nan 8.280 nan 0.000 0.508 88 T N 0.971 115.721 114.554 0.327 0.000 2.746 88 T HA -0.124 4.229 4.350 0.005 0.000 0.267 88 T C 2.144 177.072 174.700 0.380 0.000 1.039 88 T CA 0.941 63.239 62.100 0.329 0.000 1.142 88 T CB -0.194 68.855 68.868 0.302 0.000 0.866 88 T HN 0.198 nan 8.240 nan 0.000 0.444 89 L N 0.902 122.329 121.223 0.340 0.000 2.056 89 L HA -0.075 4.268 4.340 0.005 0.000 0.207 89 L C 2.619 179.622 176.870 0.221 0.000 1.078 89 L CA 0.836 55.848 54.840 0.288 0.000 0.749 89 L CB -0.627 41.552 42.059 0.200 0.000 0.901 89 L HN 0.180 nan 8.230 nan 0.000 0.433 90 N N 0.296 119.150 118.700 0.258 0.000 2.036 90 N HA -0.263 4.481 4.740 0.005 0.000 0.195 90 N C 1.757 177.457 175.510 0.316 0.000 1.037 90 N CA 1.624 54.855 53.050 0.301 0.000 0.855 90 N CB -0.266 38.413 38.487 0.320 0.000 1.033 90 N HN 0.407 nan 8.380 nan 0.000 0.423 91 E N 0.844 121.224 120.200 0.300 0.000 2.049 91 E HA -0.217 4.136 4.350 0.005 0.000 0.198 91 E C 1.905 178.648 176.600 0.237 0.000 1.007 91 E CA 1.236 57.818 56.400 0.304 0.000 0.809 91 E CB 0.077 29.939 29.700 0.271 0.000 0.749 91 E HN 0.100 nan 8.360 nan 0.000 0.450 92 K N 0.817 121.321 120.400 0.173 0.000 2.025 92 K HA -0.153 4.170 4.320 0.005 0.000 0.207 92 K C 2.321 178.914 176.600 -0.011 0.000 1.049 92 K CA 1.202 57.493 56.287 0.007 0.000 0.933 92 K CB -0.246 32.104 32.500 -0.251 0.000 0.714 92 K HN 0.060 nan 8.250 nan 0.000 0.438 93 R N 0.398 120.912 120.500 0.024 0.000 2.096 93 R HA -0.029 4.314 4.340 0.005 0.000 0.235 93 R C 2.422 178.880 176.300 0.263 0.000 1.127 93 R CA 1.155 57.248 56.100 -0.012 0.000 0.968 93 R CB -0.148 30.038 30.300 -0.190 0.000 0.861 93 R HN 0.170 nan 8.270 nan 0.000 0.440 94 I N 0.500 121.341 120.570 0.452 0.000 2.202 94 I HA -0.288 3.885 4.170 0.005 0.000 0.242 94 I C 2.210 178.543 176.117 0.360 0.000 1.091 94 I CA 1.047 62.699 61.300 0.588 0.000 1.368 94 I CB -0.182 38.159 38.000 0.570 0.000 1.058 94 I HN 0.211 nan 8.210 nan 0.000 0.410 95 L N 0.554 121.882 121.223 0.174 0.000 2.042 95 L HA -0.267 4.076 4.340 0.005 0.000 0.210 95 L C 2.648 179.533 176.870 0.025 0.000 1.076 95 L CA 1.702 56.533 54.840 -0.014 0.000 0.749 95 L CB -0.539 41.474 42.059 -0.077 0.000 0.893 95 L HN 0.422 nan 8.230 nan 0.000 0.432 96 Q N -0.664 119.159 119.800 0.038 0.000 2.436 96 Q HA -0.035 4.308 4.340 0.005 0.000 0.209 96 Q C 1.665 177.699 176.000 0.056 0.000 0.965 96 Q CA 1.330 57.138 55.803 0.007 0.000 0.910 96 Q CB -0.213 28.497 28.738 -0.048 0.000 0.980 96 Q HN 0.348 nan 8.270 nan 0.000 0.491 97 A N 0.651 123.563 122.820 0.153 0.000 2.063 97 A HA 0.322 4.645 4.320 0.005 0.000 0.211 97 A C 0.873 178.688 177.584 0.385 0.000 1.177 97 A CA 0.303 52.443 52.037 0.171 0.000 0.759 97 A CB 0.024 19.042 19.000 0.030 0.000 0.857 97 A HN 0.325 nan 8.150 nan 0.000 0.468 98 V N -1.020 119.142 119.914 0.413 0.000 2.785 98 V HA 0.477 4.600 4.120 0.005 0.000 0.300 98 V C -0.288 175.982 176.094 0.292 0.000 1.062 98 V CA -0.782 61.794 62.300 0.460 0.000 1.029 98 V CB 1.284 33.364 31.823 0.430 0.000 1.024 98 V HN 0.413 nan 8.190 nan 0.000 0.477 99 N N 1.736 120.627 118.700 0.319 0.000 2.599 99 N HA 0.476 5.219 4.740 0.005 0.000 0.283 99 N C -2.306 173.198 175.510 -0.010 0.000 1.160 99 N CA -0.316 52.813 53.050 0.132 0.000 0.869 99 N CB 1.734 40.301 38.487 0.133 0.000 1.448 99 N HN 0.741 nan 8.380 nan 0.000 0.535 100 F N 4.136 123.906 119.950 -0.301 0.000 2.650 100 F HA 0.454 4.985 4.527 0.007 0.000 0.310 100 F C -2.031 173.554 175.800 -0.359 0.000 1.112 100 F CA -1.500 56.244 58.000 -0.428 0.000 0.986 100 F CB 1.923 40.504 39.000 -0.698 0.000 1.285 100 F HN 0.282 nan 8.300 nan 0.000 0.440 101 P HA -0.137 nan 4.420 nan 0.000 0.217 101 P C 0.553 177.419 177.300 -0.725 0.000 1.148 101 P CA 1.659 64.118 63.100 -1.069 0.000 0.828 101 P CB -0.009 30.604 31.700 -1.812 0.000 0.783 102 F N -1.685 118.200 119.950 -0.108 0.000 2.668 102 F HA 0.271 4.801 4.527 0.005 0.000 0.297 102 F C 0.759 176.636 175.800 0.130 0.000 1.124 102 F CA -0.486 57.550 58.000 0.059 0.000 1.353 102 F CB -0.729 38.346 39.000 0.124 0.000 0.992 102 F HN -0.204 nan 8.300 nan 0.000 0.524 103 L N 0.853 122.198 121.223 0.203 0.000 2.334 103 L HA 0.539 4.882 4.340 0.005 0.000 0.276 103 L C -0.012 176.911 176.870 0.088 0.000 1.014 103 L CA -1.540 53.407 54.840 0.178 0.000 0.815 103 L CB 1.963 44.115 42.059 0.155 0.000 1.268 103 L HN -0.141 nan 8.230 nan 0.000 0.428 104 V N -0.027 119.941 119.914 0.091 0.000 2.655 104 V HA 0.188 4.311 4.120 0.005 0.000 0.300 104 V C 0.083 176.170 176.094 -0.012 0.000 1.044 104 V CA -0.493 61.844 62.300 0.062 0.000 1.095 104 V CB 0.132 32.014 31.823 0.099 0.000 0.952 104 V HN 0.698 nan 8.190 nan 0.000 0.485 105 K N 3.705 124.108 120.400 0.005 0.000 2.201 105 K HA 0.525 4.848 4.320 0.005 0.000 0.278 105 K C -0.634 175.943 176.600 -0.038 0.000 1.027 105 K CA -0.808 55.462 56.287 -0.028 0.000 0.909 105 K CB 1.688 34.177 32.500 -0.019 0.000 1.062 105 K HN 0.729 nan 8.250 nan 0.000 0.465 106 L N 3.846 125.024 121.223 -0.076 0.000 2.360 106 L HA 0.037 4.380 4.340 0.005 0.000 0.276 106 L C 0.898 177.665 176.870 -0.171 0.000 1.121 106 L CA 0.736 55.521 54.840 -0.092 0.000 0.845 106 L CB 0.496 42.505 42.059 -0.082 0.000 1.143 106 L HN 0.660 nan 8.230 nan 0.000 0.452 107 E N 4.561 124.601 120.200 -0.266 0.000 2.132 107 E HA 0.154 4.507 4.350 0.005 0.000 0.193 107 E C -0.454 175.599 176.600 -0.911 0.000 0.951 107 E CA 0.880 56.901 56.400 -0.632 0.000 0.843 107 E CB 0.215 29.431 29.700 -0.807 0.000 0.807 107 E HN 0.500 nan 8.360 nan 0.000 0.467 108 F N 0.008 119.898 119.950 -0.100 0.000 2.626 108 F HA 0.381 4.912 4.527 0.005 0.000 0.311 108 F C -0.212 175.608 175.800 0.033 0.000 1.088 108 F CA -1.091 56.914 58.000 0.009 0.000 0.949 108 F CB 2.013 41.084 39.000 0.118 0.000 1.322 108 F HN -0.255 nan 8.300 nan 0.000 0.461 109 S N 1.258 117.146 115.700 0.314 0.000 2.541 109 S HA 0.925 5.398 4.470 0.005 0.000 0.271 109 S C -1.308 173.528 174.600 0.394 0.000 1.133 109 S CA -0.725 57.592 58.200 0.194 0.000 0.876 109 S CB 2.143 65.319 63.200 -0.039 0.000 1.105 109 S HN 0.924 nan 8.310 nan 0.000 0.470 110 F N -1.072 119.071 119.950 0.321 0.000 2.858 110 F HA 0.831 5.361 4.527 0.005 0.000 0.319 110 F C -1.579 174.489 175.800 0.447 0.000 1.166 110 F CA -1.187 56.986 58.000 0.288 0.000 0.899 110 F CB 1.037 40.088 39.000 0.085 0.000 1.332 110 F HN 0.868 nan 8.300 nan 0.000 0.461 111 K N -0.165 120.541 120.400 0.510 0.000 2.512 111 K HA 0.761 5.084 4.320 0.005 0.000 0.263 111 K C -2.171 174.656 176.600 0.377 0.000 0.966 111 K CA -0.729 55.759 56.287 0.336 0.000 0.851 111 K CB 2.967 35.539 32.500 0.120 0.000 1.395 111 K HN 0.798 nan 8.250 nan 0.000 0.440 112 D N -0.127 120.468 120.400 0.325 0.000 2.846 112 D HA 0.229 4.872 4.640 0.005 0.000 0.273 112 D C 0.265 176.644 176.300 0.131 0.000 1.145 112 D CA -0.557 53.594 54.000 0.251 0.000 1.091 112 D CB -0.055 40.933 40.800 0.313 0.000 1.364 112 D HN 0.426 nan 8.370 nan 0.000 0.613 113 N N -0.684 118.083 118.700 0.112 0.000 2.104 113 N HA -0.079 4.664 4.740 0.005 0.000 0.190 113 N C 1.398 176.925 175.510 0.028 0.000 1.024 113 N CA 1.487 54.577 53.050 0.066 0.000 0.853 113 N CB -0.234 38.291 38.487 0.063 0.000 1.008 113 N HN 0.348 nan 8.380 nan 0.000 0.424 114 S N -0.253 115.458 115.700 0.019 0.000 2.502 114 S HA 0.202 4.675 4.470 0.005 0.000 0.228 114 S C 0.312 174.825 174.600 -0.144 0.000 1.061 114 S CA -0.114 58.064 58.200 -0.036 0.000 0.935 114 S CB 0.455 63.650 63.200 -0.008 0.000 0.809 114 S HN 0.293 nan 8.310 nan 0.000 0.510 115 N N 0.643 119.225 118.700 -0.197 0.000 2.312 115 N HA 0.512 5.255 4.740 0.005 0.000 0.296 115 N C -1.386 173.724 175.510 -0.668 0.000 1.193 115 N CA -0.463 52.296 53.050 -0.485 0.000 0.773 115 N CB 1.472 39.571 38.487 -0.647 0.000 1.435 115 N HN 0.066 nan 8.380 nan 0.000 0.484 116 L N 1.021 121.722 121.223 -0.870 0.000 2.334 116 L HA 0.530 4.873 4.340 0.005 0.000 0.275 116 L C -1.047 175.255 176.870 -0.946 0.000 1.036 116 L CA -0.763 53.525 54.840 -0.920 0.000 0.807 116 L CB 0.622 41.942 42.059 -1.231 0.000 1.231 116 L HN 0.425 nan 8.230 nan 0.000 0.438 117 Y N 1.903 121.946 120.300 -0.428 0.000 2.406 117 Y HA 0.601 5.154 4.550 0.005 0.000 0.340 117 Y C -0.248 175.470 175.900 -0.303 0.000 0.975 117 Y CA -0.671 57.124 58.100 -0.508 0.000 1.056 117 Y CB 2.090 39.861 38.460 -1.149 0.000 1.210 117 Y HN 0.400 nan 8.280 nan 0.000 0.448 118 M N 4.032 123.601 119.600 -0.053 0.000 2.197 118 M HA 0.530 5.013 4.480 0.005 0.000 0.301 118 M C -1.475 174.796 176.300 -0.049 0.000 0.987 118 M CA -0.797 54.502 55.300 -0.001 0.000 0.921 118 M CB 1.896 34.536 32.600 0.068 0.000 1.569 118 M HN 0.320 nan 8.290 nan 0.000 0.431 119 V N 5.353 125.239 119.914 -0.047 0.000 2.398 119 V HA 0.656 4.779 4.120 0.005 0.000 0.286 119 V C -0.147 175.919 176.094 -0.046 0.000 1.026 119 V CA -0.446 61.805 62.300 -0.082 0.000 0.868 119 V CB 1.390 33.110 31.823 -0.171 0.000 0.982 119 V HN 0.970 nan 8.190 nan 0.000 0.443 120 M N 1.604 121.221 119.600 0.028 0.000 2.664 120 M HA 0.662 5.145 4.480 0.005 0.000 0.279 120 M C -0.647 175.805 176.300 0.253 0.000 1.275 120 M CA -0.919 54.430 55.300 0.081 0.000 0.829 120 M CB 1.690 34.335 32.600 0.075 0.000 1.727 120 M HN 0.313 nan 8.290 nan 0.000 0.459 121 E N 1.074 121.414 120.200 0.232 0.000 2.529 121 E HA -0.029 4.324 4.350 0.005 0.000 0.259 121 E C -1.694 175.093 176.600 0.313 0.000 0.966 121 E CA 0.382 56.955 56.400 0.288 0.000 0.937 121 E CB 0.432 30.238 29.700 0.177 0.000 0.923 121 E HN 0.464 nan 8.360 nan 0.000 0.468 122 Y N 3.180 123.595 120.300 0.192 0.000 2.313 122 Y HA 0.250 4.803 4.550 0.005 0.000 0.332 122 Y C -0.582 175.416 175.900 0.165 0.000 1.071 122 Y CA -0.784 57.406 58.100 0.150 0.000 1.169 122 Y CB 0.846 39.377 38.460 0.119 0.000 1.192 122 Y HN 0.174 nan 8.280 nan 0.000 0.487 123 V N 9.968 129.659 119.914 -0.372 0.000 2.250 123 V HA 0.217 4.340 4.120 0.005 0.000 0.268 123 V C -1.740 174.108 176.094 -0.409 0.000 1.043 123 V CA -1.313 60.849 62.300 -0.230 0.000 0.814 123 V CB 0.999 32.835 31.823 0.021 0.000 1.072 123 V HN 0.749 nan 8.190 nan 0.000 0.451 124 P HA -0.099 nan 4.420 nan 0.000 0.220 124 P C 1.697 179.059 177.300 0.103 0.000 1.148 124 P CA 1.282 64.267 63.100 -0.192 0.000 0.803 124 P CB 0.320 32.024 31.700 0.007 0.000 0.782 125 G N -0.403 108.455 108.800 0.096 0.000 2.501 125 G HA2 0.087 4.050 3.960 0.005 0.000 0.220 125 G HA3 0.087 4.050 3.960 0.005 0.000 0.220 125 G C 0.934 175.947 174.900 0.189 0.000 1.114 125 G CA 0.721 45.918 45.100 0.161 0.000 0.757 125 G HN 0.667 nan 8.290 nan 0.000 0.559 126 G N -0.522 108.288 108.800 0.017 0.000 2.693 126 G HA2 -0.187 3.776 3.960 0.005 0.000 0.226 126 G HA3 -0.187 3.776 3.960 0.005 0.000 0.226 126 G C -0.378 174.479 174.900 -0.072 0.000 1.354 126 G CA -0.197 44.680 45.100 -0.371 0.000 0.873 126 G HN 0.521 nan 8.290 nan 0.000 0.562 127 E N -0.179 119.926 120.200 -0.158 0.000 2.331 127 E HA 0.348 4.701 4.350 0.005 0.000 0.272 127 E C 1.661 178.368 176.600 0.179 0.000 1.036 127 E CA -0.226 56.208 56.400 0.057 0.000 0.864 127 E CB 1.137 30.881 29.700 0.073 0.000 1.035 127 E HN 0.532 nan 8.360 nan 0.000 0.408 128 M N 3.356 123.078 119.600 0.204 0.000 2.144 128 M HA -0.222 4.261 4.480 0.005 0.000 0.260 128 M C 1.722 178.148 176.300 0.210 0.000 1.067 128 M CA 1.655 57.091 55.300 0.227 0.000 1.095 128 M CB -0.135 32.517 32.600 0.085 0.000 1.365 128 M HN 0.725 nan 8.290 nan 0.000 0.406 129 F N 1.126 121.099 119.950 0.038 0.000 2.043 129 F HA -0.372 4.158 4.527 0.005 0.000 0.297 129 F C 2.682 178.457 175.800 -0.042 0.000 1.118 129 F CA 2.702 60.699 58.000 -0.004 0.000 1.202 129 F CB -0.746 38.251 39.000 -0.004 0.000 0.965 129 F HN 0.408 nan 8.300 nan 0.000 0.482 130 S N -0.781 114.950 115.700 0.051 0.000 2.368 130 S HA -0.258 4.215 4.470 0.005 0.000 0.225 130 S C 2.028 176.483 174.600 -0.243 0.000 1.030 130 S CA 1.494 59.611 58.200 -0.138 0.000 0.999 130 S CB -1.138 61.948 63.200 -0.190 0.000 0.844 130 S HN 0.589 nan 8.310 nan 0.000 0.459 131 H N 0.820 119.869 119.070 -0.035 0.000 2.389 131 H HA 0.096 4.655 4.556 0.005 0.000 0.299 131 H C 2.228 177.508 175.328 -0.079 0.000 1.081 131 H CA 1.444 57.465 56.048 -0.045 0.000 1.345 131 H CB -0.526 29.225 29.762 -0.019 0.000 1.393 131 H HN 0.355 nan 8.280 nan 0.000 0.520 132 L N 1.288 122.478 121.223 -0.054 0.000 2.027 132 L HA -0.100 4.243 4.340 0.005 0.000 0.206 132 L C 2.364 178.996 176.870 -0.396 0.000 1.074 132 L CA 1.413 55.992 54.840 -0.436 0.000 0.745 132 L CB -0.334 41.355 42.059 -0.617 0.000 0.898 132 L HN -0.051 nan 8.230 nan 0.000 0.433 133 R N -0.409 119.823 120.500 -0.446 0.000 2.120 133 R HA -0.133 4.210 4.340 0.005 0.000 0.234 133 R C 2.373 178.541 176.300 -0.222 0.000 1.123 133 R CA 1.351 57.213 56.100 -0.396 0.000 0.975 133 R CB -0.659 29.321 30.300 -0.533 0.000 0.866 133 R HN 0.458 nan 8.270 nan 0.000 0.446 134 R N 0.511 120.909 120.500 -0.170 0.000 2.055 134 R HA 0.053 4.396 4.340 0.005 0.000 0.226 134 R C 2.304 178.564 176.300 -0.067 0.000 1.135 134 R CA 0.992 57.037 56.100 -0.091 0.000 0.959 134 R CB -0.161 30.105 30.300 -0.056 0.000 0.854 134 R HN 0.086 nan 8.270 nan 0.000 0.431 135 I N -0.224 120.311 120.570 -0.058 0.000 2.493 135 I HA -0.080 4.093 4.170 0.005 0.000 0.254 135 I C 1.706 177.787 176.117 -0.059 0.000 1.160 135 I CA 1.207 62.490 61.300 -0.028 0.000 1.445 135 I CB -0.003 38.019 38.000 0.037 0.000 1.086 135 I HN 0.693 nan 8.210 nan 0.000 0.433 136 G N 1.389 110.114 108.800 -0.124 0.000 3.211 136 G HA2 -0.242 3.721 3.960 0.005 0.000 0.206 136 G HA3 -0.242 3.721 3.960 0.005 0.000 0.206 136 G C 0.510 175.300 174.900 -0.184 0.000 1.418 136 G CA 0.110 45.135 45.100 -0.125 0.000 0.958 136 G HN 0.481 nan 8.290 nan 0.000 0.567 137 R N -0.708 119.686 120.500 -0.177 0.000 2.716 137 R HA 0.687 5.030 4.340 0.005 0.000 0.271 137 R C -1.510 174.724 176.300 -0.111 0.000 1.028 137 R CA -0.924 55.025 56.100 -0.251 0.000 0.883 137 R CB 0.573 30.797 30.300 -0.128 0.000 1.250 137 R HN 0.288 nan 8.270 nan 0.000 0.465 138 F N 1.032 120.909 119.950 -0.122 0.000 2.397 138 F HA 0.392 4.921 4.527 0.005 0.000 0.331 138 F C 1.096 176.858 175.800 -0.064 0.000 1.090 138 F CA -0.975 56.919 58.000 -0.176 0.000 1.065 138 F CB 1.748 40.539 39.000 -0.347 0.000 1.184 138 F HN 0.716 nan 8.300 nan 0.000 0.499 139 S N 0.818 116.635 115.700 0.194 0.000 2.589 139 S HA 0.085 4.559 4.470 0.005 0.000 0.265 139 S C 0.919 175.589 174.600 0.116 0.000 1.342 139 S CA -0.414 57.849 58.200 0.106 0.000 1.005 139 S CB 0.604 63.840 63.200 0.059 0.000 0.909 139 S HN 0.693 nan 8.310 nan 0.000 0.555 140 E N 1.330 121.573 120.200 0.071 0.000 2.077 140 E HA -0.076 4.277 4.350 0.005 0.000 0.193 140 E C -0.782 175.791 176.600 -0.046 0.000 0.989 140 E CA 1.275 57.738 56.400 0.105 0.000 0.800 140 E CB -1.211 28.568 29.700 0.132 0.000 0.746 140 E HN 0.616 nan 8.360 nan 0.000 0.452 141 P HA -0.171 nan 4.420 nan 0.000 0.217 141 P C 1.030 178.239 177.300 -0.152 0.000 1.150 141 P CA 1.284 64.257 63.100 -0.213 0.000 0.832 141 P CB -0.041 31.542 31.700 -0.196 0.000 0.787 142 H N -0.520 118.425 119.070 -0.207 0.000 2.293 142 H HA -0.067 4.492 4.556 0.005 0.000 0.300 142 H C 1.932 177.116 175.328 -0.242 0.000 1.082 142 H CA 1.255 57.116 56.048 -0.311 0.000 1.308 142 H CB -0.207 29.388 29.762 -0.278 0.000 1.375 142 H HN -0.021 nan 8.280 nan 0.000 0.495 143 A N 1.040 123.974 122.820 0.190 0.000 1.940 143 A HA -0.211 4.112 4.320 0.005 0.000 0.219 143 A C 2.359 180.133 177.584 0.316 0.000 1.176 143 A CA 1.650 53.888 52.037 0.336 0.000 0.631 143 A CB -0.665 18.555 19.000 0.366 0.000 0.814 143 A HN 0.487 nan 8.150 nan 0.000 0.446 144 R N -1.753 118.808 120.500 0.101 0.000 2.096 144 R HA -0.150 4.193 4.340 0.005 0.000 0.235 144 R C 1.941 178.248 176.300 0.012 0.000 1.127 144 R CA 1.687 57.702 56.100 -0.141 0.000 0.968 144 R CB -0.431 29.374 30.300 -0.825 0.000 0.861 144 R HN 0.507 nan 8.270 nan 0.000 0.440 145 F N 0.491 120.293 119.950 -0.246 0.000 2.095 145 F HA -0.256 4.274 4.527 0.006 0.000 0.298 145 F C 1.406 177.079 175.800 -0.212 0.000 1.104 145 F CA 1.552 59.350 58.000 -0.337 0.000 1.232 145 F CB -0.416 38.249 39.000 -0.558 0.000 0.987 145 F HN 0.010 nan 8.300 nan 0.000 0.475 146 Y N 0.300 120.560 120.300 -0.068 0.000 2.220 146 Y HA 0.036 4.588 4.550 0.005 0.000 0.291 146 Y C 2.657 178.525 175.900 -0.053 0.000 1.129 146 Y CA 0.601 58.616 58.100 -0.141 0.000 1.161 146 Y CB -1.673 36.831 38.460 0.073 0.000 0.997 146 Y HN 0.145 nan 8.280 nan 0.000 0.522 147 A N 0.417 123.421 122.820 0.307 0.000 1.917 147 A HA -0.196 4.127 4.320 0.005 0.000 0.219 147 A C 2.517 180.301 177.584 0.334 0.000 1.182 147 A CA 2.254 54.531 52.037 0.401 0.000 0.633 147 A CB -1.280 18.128 19.000 0.680 0.000 0.819 147 A HN 0.398 nan 8.150 nan 0.000 0.448 148 A N -0.886 122.079 122.820 0.240 0.000 1.978 148 A HA -0.224 4.099 4.320 0.005 0.000 0.220 148 A C 2.098 179.745 177.584 0.105 0.000 1.170 148 A CA 1.738 53.830 52.037 0.091 0.000 0.636 148 A CB -0.526 18.299 19.000 -0.291 0.000 0.810 148 A HN 0.692 nan 8.150 nan 0.000 0.448 149 Q N -0.753 118.944 119.800 -0.171 0.000 2.172 149 Q HA -0.048 4.295 4.340 0.005 0.000 0.200 149 Q C 1.871 177.806 176.000 -0.110 0.000 0.964 149 Q CA 1.013 56.582 55.803 -0.390 0.000 0.855 149 Q CB -0.159 28.054 28.738 -0.876 0.000 0.918 149 Q HN 0.598 nan 8.270 nan 0.000 0.444 150 I N 0.024 120.534 120.570 -0.099 0.000 2.353 150 I HA -0.175 3.998 4.170 0.005 0.000 0.248 150 I C 2.241 178.214 176.117 -0.240 0.000 1.119 150 I CA 0.959 62.104 61.300 -0.259 0.000 1.417 150 I CB -0.970 36.861 38.000 -0.282 0.000 1.078 150 I HN 0.051 nan 8.210 nan 0.000 0.421 151 V N 1.190 121.153 119.914 0.082 0.000 2.343 151 V HA -0.248 3.876 4.120 0.005 0.000 0.247 151 V C 2.610 178.833 176.094 0.216 0.000 1.051 151 V CA 1.507 63.968 62.300 0.268 0.000 1.036 151 V CB -0.509 31.449 31.823 0.226 0.000 0.654 151 V HN 0.324 nan 8.190 nan 0.000 0.451 152 L N -0.515 120.856 121.223 0.246 0.000 2.093 152 L HA -0.141 4.202 4.340 0.005 0.000 0.208 152 L C 2.589 179.605 176.870 0.243 0.000 1.085 152 L CA 1.751 56.789 54.840 0.330 0.000 0.755 152 L CB -0.891 41.540 42.059 0.620 0.000 0.904 152 L HN 0.365 nan 8.230 nan 0.000 0.435 153 T N -0.385 114.307 114.554 0.231 0.000 2.777 153 T HA -0.108 4.245 4.350 0.005 0.000 0.266 153 T C 1.679 176.361 174.700 -0.030 0.000 1.040 153 T CA 1.080 63.196 62.100 0.027 0.000 1.141 153 T CB -0.196 68.757 68.868 0.143 0.000 0.868 153 T HN 0.056 nan 8.240 nan 0.000 0.444 154 F N 1.655 121.463 119.950 -0.237 0.000 2.186 154 F HA 0.058 4.590 4.527 0.007 0.000 0.299 154 F C 2.458 177.927 175.800 -0.551 0.000 1.090 154 F CA 0.219 57.829 58.000 -0.651 0.000 1.307 154 F CB -0.949 37.406 39.000 -1.075 0.000 1.019 154 F HN 0.281 nan 8.300 nan 0.000 0.489 155 E N -0.725 119.512 120.200 0.061 0.000 2.085 155 E HA -0.296 4.057 4.350 0.005 0.000 0.194 155 E C 2.260 178.870 176.600 0.016 0.000 0.994 155 E CA 1.376 57.842 56.400 0.110 0.000 0.801 155 E CB -0.415 29.353 29.700 0.114 0.000 0.743 155 E HN 0.470 nan 8.360 nan 0.000 0.453 156 Y N 0.891 121.055 120.300 -0.225 0.000 2.133 156 Y HA -0.156 4.398 4.550 0.007 0.000 0.287 156 Y C 1.971 177.738 175.900 -0.222 0.000 1.134 156 Y CA 1.588 59.507 58.100 -0.303 0.000 1.133 156 Y CB -0.267 37.681 38.460 -0.852 0.000 0.987 156 Y HN -0.007 nan 8.280 nan 0.000 0.502 157 L N -0.541 120.584 121.223 -0.162 0.000 2.017 157 L HA -0.269 4.074 4.340 0.005 0.000 0.208 157 L C 2.454 179.239 176.870 -0.142 0.000 1.073 157 L CA 1.868 56.608 54.840 -0.166 0.000 0.745 157 L CB -0.805 41.281 42.059 0.044 0.000 0.894 157 L HN 0.391 nan 8.230 nan 0.000 0.432 158 H N -1.062 117.900 119.070 -0.180 0.000 2.423 158 H HA -0.123 4.437 4.556 0.007 0.000 0.297 158 H C 2.536 177.761 175.328 -0.172 0.000 1.075 158 H CA 1.057 57.011 56.048 -0.157 0.000 1.342 158 H CB 0.139 29.865 29.762 -0.059 0.000 1.395 158 H HN 0.421 nan 8.280 nan 0.000 0.530 159 S N 1.066 116.722 115.700 -0.073 0.000 2.419 159 S HA -0.087 4.386 4.470 0.005 0.000 0.233 159 S C 1.704 176.148 174.600 -0.260 0.000 1.016 159 S CA 0.747 58.863 58.200 -0.139 0.000 0.974 159 S CB -0.378 62.741 63.200 -0.135 0.000 0.786 159 S HN 0.339 nan 8.310 nan 0.000 0.492 160 L N 1.306 122.273 121.223 -0.426 0.000 2.629 160 L HA 0.229 4.572 4.340 0.005 0.000 0.230 160 L C -0.172 176.411 176.870 -0.477 0.000 1.151 160 L CA 0.009 54.485 54.840 -0.607 0.000 0.924 160 L CB -0.618 40.771 42.059 -1.117 0.000 1.137 160 L HN 0.170 nan 8.230 nan 0.000 0.457 161 D N 0.479 120.707 120.400 -0.287 0.000 2.945 161 D HA -0.171 4.472 4.640 0.005 0.000 0.225 161 D C -0.072 176.105 176.300 -0.206 0.000 1.158 161 D CA 0.810 54.682 54.000 -0.213 0.000 0.805 161 D CB -1.284 39.406 40.800 -0.183 0.000 1.098 161 D HN 0.312 nan 8.370 nan 0.000 0.426 162 L N 0.700 121.804 121.223 -0.198 0.000 2.309 162 L HA 0.526 4.870 4.340 0.005 0.000 0.282 162 L C 0.848 177.695 176.870 -0.038 0.000 1.036 162 L CA -0.737 54.038 54.840 -0.108 0.000 0.806 162 L CB 1.460 43.463 42.059 -0.094 0.000 1.220 162 L HN -0.113 nan 8.230 nan 0.000 0.429 163 I N 1.604 122.147 120.570 -0.046 0.000 2.412 163 I HA 0.145 4.318 4.170 0.005 0.000 0.296 163 I C 0.095 176.210 176.117 -0.004 0.000 0.987 163 I CA -0.590 60.667 61.300 -0.071 0.000 1.180 163 I CB 1.700 39.642 38.000 -0.097 0.000 1.340 163 I HN 0.592 nan 8.210 nan 0.000 0.455 164 Y N 5.801 125.988 120.300 -0.188 0.000 2.177 164 Y HA 0.063 4.616 4.550 0.004 0.000 0.291 164 Y C 1.375 177.215 175.900 -0.101 0.000 1.117 164 Y CA 0.911 58.888 58.100 -0.206 0.000 1.114 164 Y CB 0.213 38.572 38.460 -0.168 0.000 1.017 164 Y HN 0.555 nan 8.280 nan 0.000 0.505 165 R N 0.079 120.459 120.500 -0.200 0.000 3.951 165 R HA -0.224 4.119 4.340 0.005 0.000 0.352 165 R C -0.714 175.452 176.300 -0.223 0.000 1.178 165 R CA 1.017 57.013 56.100 -0.173 0.000 0.949 165 R CB -2.184 28.061 30.300 -0.092 0.000 1.452 165 R HN 0.391 nan 8.270 nan 0.000 0.540 166 D N 0.065 120.171 120.400 -0.490 0.000 3.007 166 D HA 0.141 4.784 4.640 0.005 0.000 0.363 166 D C -0.984 175.286 176.300 -0.049 0.000 1.474 166 D CA -0.437 53.388 54.000 -0.292 0.000 0.767 166 D CB 0.397 41.010 40.800 -0.311 0.000 1.227 166 D HN 0.038 nan 8.370 nan 0.000 0.471 167 L N 2.265 123.628 121.223 0.233 0.000 2.462 167 L HA 0.347 4.691 4.340 0.005 0.000 0.272 167 L C -0.098 176.687 176.870 -0.141 0.000 1.166 167 L CA 0.855 55.907 54.840 0.353 0.000 0.880 167 L CB -0.138 42.234 42.059 0.522 0.000 1.142 167 L HN 0.215 nan 8.230 nan 0.000 0.473 168 K N 2.828 123.126 120.400 -0.170 0.000 2.660 168 K HA 0.368 4.691 4.320 0.005 0.000 0.285 168 K C -2.809 173.759 176.600 -0.053 0.000 0.997 168 K CA -1.347 54.663 56.287 -0.462 0.000 0.861 168 K CB 0.424 32.560 32.500 -0.606 0.000 1.469 168 K HN 0.022 nan 8.250 nan 0.000 0.395 169 P HA -0.209 nan 4.420 nan 0.000 0.216 169 P C 0.430 177.843 177.300 0.189 0.000 1.150 169 P CA 1.505 64.709 63.100 0.174 0.000 0.843 169 P CB 0.145 32.008 31.700 0.271 0.000 0.787 170 E N -0.953 119.327 120.200 0.134 0.000 2.171 170 E HA -0.158 4.195 4.350 0.005 0.000 0.197 170 E C 1.178 177.826 176.600 0.080 0.000 0.997 170 E CA 1.067 57.488 56.400 0.035 0.000 0.810 170 E CB -0.636 28.990 29.700 -0.124 0.000 0.738 170 E HN 0.260 nan 8.360 nan 0.000 0.467 171 N N -0.314 118.447 118.700 0.101 0.000 2.235 171 N HA 0.128 4.871 4.740 0.005 0.000 0.209 171 N C -0.779 174.832 175.510 0.169 0.000 1.122 171 N CA 0.162 53.309 53.050 0.162 0.000 0.845 171 N CB 0.577 39.202 38.487 0.231 0.000 1.004 171 N HN 0.090 nan 8.380 nan 0.000 0.499 172 L N 1.478 122.777 121.223 0.125 0.000 2.318 172 L HA 0.458 4.802 4.340 0.005 0.000 0.277 172 L C -0.294 176.632 176.870 0.094 0.000 1.008 172 L CA -0.476 54.417 54.840 0.089 0.000 0.846 172 L CB 1.407 43.485 42.059 0.031 0.000 1.220 172 L HN -0.233 nan 8.230 nan 0.000 0.423 173 L N 3.897 125.191 121.223 0.118 0.000 2.375 173 L HA 0.485 4.828 4.340 0.005 0.000 0.271 173 L C -0.194 176.742 176.870 0.111 0.000 1.107 173 L CA -0.753 54.165 54.840 0.129 0.000 0.806 173 L CB 1.511 43.664 42.059 0.158 0.000 1.146 173 L HN 0.393 nan 8.230 nan 0.000 0.447 174 I N 1.754 122.400 120.570 0.127 0.000 2.339 174 I HA 0.200 4.373 4.170 0.005 0.000 0.290 174 I C -0.125 176.060 176.117 0.115 0.000 0.994 174 I CA -0.592 60.782 61.300 0.123 0.000 1.191 174 I CB 1.090 39.171 38.000 0.136 0.000 1.343 174 I HN 0.591 nan 8.210 nan 0.000 0.458 175 D N 4.901 125.377 120.400 0.127 0.000 2.478 175 D HA 0.130 4.773 4.640 0.005 0.000 0.269 175 D C 0.661 177.001 176.300 0.065 0.000 1.232 175 D CA -0.350 53.712 54.000 0.103 0.000 1.059 175 D CB 0.685 41.555 40.800 0.117 0.000 1.104 175 D HN 0.447 nan 8.370 nan 0.000 0.566 176 Q N -1.340 118.483 119.800 0.038 0.000 2.234 176 Q HA -0.193 4.150 4.340 0.005 0.000 0.206 176 Q C 1.639 177.612 176.000 -0.045 0.000 0.980 176 Q CA 1.199 56.984 55.803 -0.030 0.000 0.869 176 Q CB -0.074 28.588 28.738 -0.128 0.000 0.912 176 Q HN 0.564 nan 8.270 nan 0.000 0.436 177 Q N -1.092 118.730 119.800 0.036 0.000 2.360 177 Q HA 0.046 4.389 4.340 0.005 0.000 0.202 177 Q C 0.521 176.642 176.000 0.200 0.000 0.915 177 Q CA 0.426 56.292 55.803 0.106 0.000 0.943 177 Q CB 0.507 29.332 28.738 0.145 0.000 1.064 177 Q HN 0.512 nan 8.270 nan 0.000 0.511 178 G N 0.072 108.946 108.800 0.124 0.000 2.157 178 G HA2 -0.292 3.671 3.960 0.005 0.000 0.248 178 G HA3 -0.292 3.671 3.960 0.005 0.000 0.248 178 G C -0.396 174.673 174.900 0.281 0.000 0.979 178 G CA 0.149 45.309 45.100 0.100 0.000 0.650 178 G HN 0.321 nan 8.290 nan 0.000 0.529 179 Y N 0.158 120.594 120.300 0.226 0.000 2.354 179 Y HA 0.636 5.189 4.550 0.005 0.000 0.322 179 Y C 1.345 177.334 175.900 0.149 0.000 1.253 179 Y CA -1.114 57.115 58.100 0.214 0.000 1.272 179 Y CB 0.670 39.247 38.460 0.195 0.000 1.255 179 Y HN 0.038 nan 8.280 nan 0.000 0.500 180 I N 2.595 123.280 120.570 0.192 0.000 2.575 180 I HA 0.080 4.253 4.170 0.005 0.000 0.285 180 I C -0.352 175.900 176.117 0.225 0.000 1.085 180 I CA -0.310 61.056 61.300 0.110 0.000 1.403 180 I CB 0.836 38.818 38.000 -0.031 0.000 1.409 180 I HN 0.455 nan 8.210 nan 0.000 0.557 181 Q N 5.428 125.335 119.800 0.177 0.000 2.347 181 Q HA 0.326 4.669 4.340 0.005 0.000 0.265 181 Q C -0.851 175.255 176.000 0.176 0.000 1.024 181 Q CA -0.635 55.283 55.803 0.192 0.000 0.731 181 Q CB 2.455 31.290 28.738 0.162 0.000 1.245 181 Q HN 0.351 nan 8.270 nan 0.000 0.472 182 V N 2.418 122.448 119.914 0.194 0.000 2.572 182 V HA 0.243 4.366 4.120 0.005 0.000 0.291 182 V C 0.714 176.996 176.094 0.313 0.000 1.039 182 V CA 0.392 62.804 62.300 0.186 0.000 1.055 182 V CB 1.135 33.009 31.823 0.086 0.000 0.969 182 V HN 0.666 nan 8.190 nan 0.000 0.482 183 T N 2.191 116.946 114.554 0.335 0.000 2.773 183 T HA 0.418 4.771 4.350 0.005 0.000 0.278 183 T C -0.512 174.488 174.700 0.501 0.000 1.011 183 T CA -0.205 62.125 62.100 0.383 0.000 1.014 183 T CB 1.180 70.203 68.868 0.258 0.000 1.293 183 T HN 0.922 nan 8.240 nan 0.000 0.554 184 D N 0.566 121.209 120.400 0.406 0.000 3.357 184 D HA -0.155 4.488 4.640 0.005 0.000 0.238 184 D C -0.589 175.947 176.300 0.394 0.000 1.126 184 D CA 0.356 54.534 54.000 0.296 0.000 0.984 184 D CB -1.111 39.776 40.800 0.145 0.000 0.925 184 D HN 0.381 nan 8.370 nan 0.000 0.414 185 F N 0.558 120.609 119.950 0.168 0.000 2.777 185 F HA 0.345 4.875 4.527 0.005 0.000 0.291 185 F C 2.182 177.995 175.800 0.023 0.000 1.187 185 F CA 0.271 58.382 58.000 0.185 0.000 1.406 185 F CB 0.224 39.367 39.000 0.240 0.000 0.982 185 F HN 0.343 nan 8.300 nan 0.000 0.509 186 G N -0.371 108.397 108.800 -0.054 0.000 2.432 186 G HA2 -0.255 3.708 3.960 0.005 0.000 0.219 186 G HA3 -0.255 3.708 3.960 0.005 0.000 0.219 186 G C 1.100 175.766 174.900 -0.389 0.000 1.135 186 G CA 0.702 45.644 45.100 -0.263 0.000 0.767 186 G HN 0.297 nan 8.290 nan 0.000 0.550 187 F N 1.190 121.050 119.950 -0.150 0.000 2.639 187 F HA 0.611 5.141 4.527 0.005 0.000 0.302 187 F C 1.346 177.013 175.800 -0.222 0.000 1.097 187 F CA -1.370 56.434 58.000 -0.326 0.000 1.294 187 F CB -0.234 38.562 39.000 -0.339 0.000 1.027 187 F HN 0.138 nan 8.300 nan 0.000 0.550 188 A N 1.483 124.313 122.820 0.016 0.000 2.477 188 A HA 0.415 4.738 4.320 0.005 0.000 0.246 188 A C 0.336 178.015 177.584 0.159 0.000 1.078 188 A CA 0.060 52.145 52.037 0.080 0.000 0.770 188 A CB 0.208 19.334 19.000 0.211 0.000 1.011 188 A HN 0.330 nan 8.150 nan 0.000 0.494 189 K N 1.502 121.980 120.400 0.130 0.000 2.525 189 K HA 0.395 4.718 4.320 0.005 0.000 0.254 189 K C -0.728 175.929 176.600 0.094 0.000 0.934 189 K CA -0.675 55.702 56.287 0.149 0.000 0.802 189 K CB 1.604 34.175 32.500 0.119 0.000 1.295 189 K HN 0.769 nan 8.250 nan 0.000 0.433 190 R N 3.000 123.573 120.500 0.121 0.000 2.248 190 R HA 0.335 4.678 4.340 0.005 0.000 0.328 190 R C -1.370 174.939 176.300 0.015 0.000 1.067 190 R CA -0.248 55.855 56.100 0.005 0.000 0.924 190 R CB 0.681 30.939 30.300 -0.071 0.000 1.013 190 R HN 0.272 nan 8.270 nan 0.000 0.454 191 V N 5.822 125.708 119.914 -0.047 0.000 2.532 191 V HA 0.243 4.366 4.120 0.005 0.000 0.294 191 V C -0.754 175.295 176.094 -0.075 0.000 1.036 191 V CA -0.928 61.343 62.300 -0.049 0.000 0.876 191 V CB 1.778 33.551 31.823 -0.084 0.000 1.012 191 V HN 0.748 nan 8.190 nan 0.000 0.432 192 K N 3.708 124.080 120.400 -0.046 0.000 2.234 192 K HA 0.702 5.025 4.320 0.005 0.000 0.277 192 K C 0.851 177.430 176.600 -0.036 0.000 1.038 192 K CA 0.347 56.606 56.287 -0.047 0.000 0.888 192 K CB 1.645 34.129 32.500 -0.028 0.000 1.091 192 K HN 1.044 nan 8.250 nan 0.000 0.467 193 G N 3.208 111.976 108.800 -0.053 0.000 2.520 193 G HA2 -0.278 3.685 3.960 0.005 0.000 0.248 193 G HA3 -0.278 3.685 3.960 0.005 0.000 0.248 193 G C -0.651 174.188 174.900 -0.102 0.000 1.161 193 G CA -0.629 44.441 45.100 -0.050 0.000 0.946 193 G HN 0.589 nan 8.290 nan 0.000 0.565 194 R N -0.268 120.176 120.500 -0.094 0.000 2.720 194 R HA 0.755 5.098 4.340 0.005 0.000 0.272 194 R C -0.375 175.778 176.300 -0.246 0.000 0.991 194 R CA -0.022 55.911 56.100 -0.278 0.000 1.010 194 R CB 1.895 31.942 30.300 -0.422 0.000 1.141 194 R HN 0.646 nan 8.270 nan 0.000 0.494 195 T N -0.098 114.096 114.554 -0.600 0.000 2.864 195 T HA 0.506 4.859 4.350 0.005 0.000 0.299 195 T C -1.440 172.793 174.700 -0.779 0.000 1.166 195 T CA -0.557 61.294 62.100 -0.416 0.000 1.007 195 T CB 1.008 69.635 68.868 -0.401 0.000 1.219 195 T HN 0.402 nan 8.240 nan 0.000 0.506 199 C N 1.512 120.678 119.300 -0.223 0.000 3.285 199 C HA 1.078 5.541 4.460 0.005 0.000 0.325 199 C C 0.416 175.117 174.990 -0.482 0.000 1.304 199 C CA 0.020 58.754 59.018 -0.473 0.000 1.319 199 C CB 1.187 28.443 27.740 -0.806 0.000 1.640 199 C HN 2.478 nan 8.230 nan 0.000 0.477 200 G N 0.997 109.475 108.800 -0.538 0.000 2.373 200 G HA2 0.403 4.367 3.960 0.005 0.000 0.634 200 G HA3 0.403 4.367 3.960 0.005 0.000 0.634 200 G C -0.863 174.035 174.900 -0.004 0.000 1.267 200 G CA -0.174 44.811 45.100 -0.192 0.000 1.008 200 G HN 1.401 nan 8.290 nan 0.000 0.497 201 T N 2.685 117.300 114.554 0.101 0.000 2.794 201 T HA 0.571 4.924 4.350 0.005 0.000 0.280 201 T C -1.290 173.562 174.700 0.253 0.000 0.987 201 T CA -0.657 61.548 62.100 0.175 0.000 0.993 201 T CB 2.078 71.052 68.868 0.176 0.000 0.939 201 T HN 0.301 nan 8.240 nan 0.000 0.449 202 P HA -0.162 nan 4.420 nan 0.000 0.217 202 P C 1.263 178.762 177.300 0.331 0.000 1.158 202 P CA 1.169 64.484 63.100 0.359 0.000 0.887 202 P CB 0.259 32.093 31.700 0.225 0.000 0.792 203 E N -2.328 118.064 120.200 0.320 0.000 2.209 203 E HA -0.179 4.174 4.350 0.005 0.000 0.196 203 E C 1.328 178.078 176.600 0.251 0.000 0.993 203 E CA 1.170 57.750 56.400 0.301 0.000 0.819 203 E CB -0.648 29.247 29.700 0.325 0.000 0.745 203 E HN 0.452 nan 8.360 nan 0.000 0.477 204 Y N -0.627 119.839 120.300 0.276 0.000 2.467 204 Y HA 0.246 4.798 4.550 0.005 0.000 0.250 204 Y C 0.154 176.226 175.900 0.285 0.000 1.155 204 Y CA -0.316 57.972 58.100 0.314 0.000 1.249 204 Y CB 0.408 39.016 38.460 0.247 0.000 1.146 204 Y HN -0.122 nan 8.280 nan 0.000 0.524 205 L N 1.209 122.582 121.223 0.251 0.000 2.462 205 L HA 0.210 4.553 4.340 0.005 0.000 0.272 205 L C 0.801 177.504 176.870 -0.278 0.000 1.166 205 L CA -0.525 54.299 54.840 -0.026 0.000 0.880 205 L CB 0.245 42.243 42.059 -0.101 0.000 1.142 205 L HN 0.110 nan 8.230 nan 0.000 0.473 206 A N 6.190 128.679 122.820 -0.553 0.000 2.425 206 A HA 0.278 4.602 4.320 0.005 0.000 0.242 206 A C -1.432 175.603 177.584 -0.915 0.000 1.077 206 A CA -1.053 50.270 52.037 -1.190 0.000 0.781 206 A CB -0.025 18.513 19.000 -0.770 0.000 1.020 206 A HN 0.613 nan 8.150 nan 0.000 0.494 207 P HA -0.170 nan 4.420 nan 0.000 0.216 207 P C 0.837 177.873 177.300 -0.441 0.000 1.150 207 P CA 1.678 64.402 63.100 -0.626 0.000 0.843 207 P CB 0.090 31.454 31.700 -0.561 0.000 0.787 208 E N -0.420 119.532 120.200 -0.414 0.000 2.097 208 E HA -0.180 4.173 4.350 0.005 0.000 0.196 208 E C 2.030 178.442 176.600 -0.313 0.000 1.000 208 E CA 1.121 57.345 56.400 -0.293 0.000 0.804 208 E CB -1.072 28.491 29.700 -0.229 0.000 0.740 208 E HN 0.284 nan 8.360 nan 0.000 0.454 209 I N 0.363 120.638 120.570 -0.491 0.000 2.179 209 I HA -0.249 3.924 4.170 0.005 0.000 0.242 209 I C 2.205 178.110 176.117 -0.353 0.000 1.088 209 I CA 1.098 62.082 61.300 -0.527 0.000 1.357 209 I CB -0.296 37.274 38.000 -0.716 0.000 1.051 209 I HN 0.085 nan 8.210 nan 0.000 0.409 210 I N 0.533 120.866 120.570 -0.395 0.000 2.315 210 I HA -0.260 3.913 4.170 0.005 0.000 0.248 210 I C 2.121 178.083 176.117 -0.259 0.000 1.117 210 I CA 1.345 62.409 61.300 -0.393 0.000 1.404 210 I CB -0.199 37.541 38.000 -0.433 0.000 1.071 210 I HN 0.196 nan 8.210 nan 0.000 0.419 211 L N -0.003 121.092 121.223 -0.214 0.000 2.610 211 L HA 0.052 4.395 4.340 0.005 0.000 0.232 211 L C 0.770 177.592 176.870 -0.080 0.000 1.149 211 L CA 0.042 54.801 54.840 -0.135 0.000 0.872 211 L CB -0.359 41.622 42.059 -0.129 0.000 0.992 211 L HN 0.180 nan 8.230 nan 0.000 0.447 212 S N 0.296 115.951 115.700 -0.076 0.000 3.682 212 S HA -0.214 4.259 4.470 0.005 0.000 0.354 212 S C 1.189 175.838 174.600 0.082 0.000 1.034 212 S CA 1.310 59.521 58.200 0.018 0.000 1.084 212 S CB -1.136 62.084 63.200 0.033 0.000 0.903 212 S HN 0.770 nan 8.310 nan 0.000 0.470 213 K N 0.545 120.939 120.400 -0.010 0.000 2.391 213 K HA 0.493 4.816 4.320 0.005 0.000 0.197 213 K C 0.770 177.265 176.600 -0.175 0.000 1.087 213 K CA 0.265 56.555 56.287 0.006 0.000 1.012 213 K CB 0.686 33.163 32.500 -0.038 0.000 0.925 213 K HN 1.024 nan 8.250 nan 0.000 0.547 214 G N 1.314 109.739 108.800 -0.626 0.000 3.363 214 G HA2 -0.030 3.933 3.960 0.005 0.000 0.685 214 G HA3 -0.030 3.933 3.960 0.005 0.000 0.685 214 G C -1.039 173.456 174.900 -0.675 0.000 1.199 214 G CA -0.493 43.748 45.100 -1.433 0.000 0.946 214 G HN 0.395 nan 8.290 nan 0.000 0.558 215 Y N 0.601 120.485 120.300 -0.693 0.000 2.669 215 Y HA 0.883 5.436 4.550 0.006 0.000 0.335 215 Y C -0.101 175.608 175.900 -0.320 0.000 1.116 215 Y CA -1.001 56.857 58.100 -0.403 0.000 1.081 215 Y CB 1.216 39.480 38.460 -0.326 0.000 1.297 215 Y HN 0.955 nan 8.280 nan 0.000 0.484 216 N N -0.993 117.687 118.700 -0.034 0.000 3.439 216 N HA 0.310 5.054 4.740 0.005 0.000 0.343 216 N C 0.177 175.638 175.510 -0.081 0.000 1.597 216 N CA -0.874 52.111 53.050 -0.109 0.000 0.733 216 N CB 0.355 38.773 38.487 -0.114 0.000 1.973 216 N HN 0.465 nan 8.380 nan 0.000 0.646 217 K N -0.231 120.042 120.400 -0.211 0.000 2.173 217 K HA -0.126 4.197 4.320 0.005 0.000 0.207 217 K C 1.693 178.143 176.600 -0.250 0.000 1.046 217 K CA 1.711 57.730 56.287 -0.446 0.000 0.929 217 K CB -1.113 31.019 32.500 -0.614 0.000 0.720 217 K HN 0.671 nan 8.250 nan 0.000 0.453 218 A N 1.464 124.289 122.820 0.009 0.000 2.024 218 A HA -0.140 4.183 4.320 0.005 0.000 0.220 218 A C 2.369 180.068 177.584 0.193 0.000 1.164 218 A CA 1.809 53.981 52.037 0.224 0.000 0.643 218 A CB -0.797 18.320 19.000 0.194 0.000 0.806 218 A HN 0.216 nan 8.150 nan 0.000 0.451 219 V N -2.371 117.570 119.914 0.046 0.000 2.759 219 V HA -0.178 3.945 4.120 0.005 0.000 0.256 219 V C 1.638 177.781 176.094 0.081 0.000 1.080 219 V CA 2.361 64.672 62.300 0.018 0.000 1.101 219 V CB -0.721 30.999 31.823 -0.173 0.000 0.698 219 V HN 0.358 nan 8.190 nan 0.000 0.477 220 D N 0.021 120.365 120.400 -0.092 0.000 2.144 220 D HA -0.094 4.549 4.640 0.005 0.000 0.200 220 D C 1.792 178.110 176.300 0.030 0.000 0.978 220 D CA 1.720 55.557 54.000 -0.273 0.000 0.833 220 D CB -0.310 39.901 40.800 -0.982 0.000 0.961 220 D HN 0.732 nan 8.370 nan 0.000 0.470 221 W N 0.417 121.893 121.300 0.293 0.000 2.418 221 W HA -0.064 4.597 4.660 0.002 0.000 0.292 221 W C 2.358 179.090 176.519 0.356 0.000 1.213 221 W CA -0.261 57.302 57.345 0.364 0.000 1.283 221 W CB -0.393 29.252 29.460 0.309 0.000 1.119 221 W HN 0.061 nan 8.180 nan 0.000 0.542 222 W N 1.609 123.132 121.300 0.372 0.000 2.333 222 W HA -0.274 4.389 4.660 0.005 0.000 0.316 222 W C 2.062 178.745 176.519 0.273 0.000 1.215 222 W CA 2.619 60.120 57.345 0.259 0.000 1.278 222 W CB -0.961 28.586 29.460 0.146 0.000 1.154 222 W HN -0.085 nan 8.180 nan 0.000 0.486 223 A N 1.010 124.170 122.820 0.566 0.000 1.940 223 A HA -0.226 4.097 4.320 0.005 0.000 0.219 223 A C 1.989 179.862 177.584 0.482 0.000 1.176 223 A CA 1.825 54.195 52.037 0.554 0.000 0.631 223 A CB -1.183 18.165 19.000 0.580 0.000 0.814 223 A HN 0.374 nan 8.150 nan 0.000 0.446 224 L N 0.268 121.787 121.223 0.492 0.000 2.042 224 L HA -0.083 4.261 4.340 0.005 0.000 0.210 224 L C 2.368 179.411 176.870 0.288 0.000 1.076 224 L CA 2.455 57.561 54.840 0.444 0.000 0.749 224 L CB -1.173 41.237 42.059 0.584 0.000 0.893 224 L HN 0.294 nan 8.230 nan 0.000 0.432 225 G N -1.107 107.796 108.800 0.172 0.000 2.440 225 G HA2 -0.216 3.747 3.960 0.005 0.000 0.218 225 G HA3 -0.216 3.747 3.960 0.005 0.000 0.218 225 G C 1.524 176.401 174.900 -0.037 0.000 1.154 225 G CA 1.159 46.260 45.100 0.002 0.000 0.767 225 G HN 0.361 nan 8.290 nan 0.000 0.552 226 V N 0.654 120.495 119.914 -0.121 0.000 2.358 226 V HA -0.122 4.002 4.120 0.005 0.000 0.246 226 V C 2.666 178.763 176.094 0.005 0.000 1.047 226 V CA 1.619 63.782 62.300 -0.228 0.000 1.035 226 V CB -0.452 31.054 31.823 -0.529 0.000 0.658 226 V HN 0.363 nan 8.190 nan 0.000 0.452 227 L N -0.020 121.388 121.223 0.308 0.000 2.017 227 L HA -0.135 4.208 4.340 0.005 0.000 0.208 227 L C 2.199 179.233 176.870 0.273 0.000 1.073 227 L CA 1.969 57.071 54.840 0.435 0.000 0.745 227 L CB -0.410 41.911 42.059 0.437 0.000 0.894 227 L HN 0.205 nan 8.230 nan 0.000 0.432 228 I N -1.680 119.015 120.570 0.208 0.000 2.286 228 I HA -0.312 3.861 4.170 0.005 0.000 0.248 228 I C 2.346 178.500 176.117 0.063 0.000 1.115 228 I CA 1.381 62.749 61.300 0.114 0.000 1.392 228 I CB -0.454 37.529 38.000 -0.029 0.000 1.065 228 I HN 0.359 nan 8.210 nan 0.000 0.418 229 Y N 1.727 122.018 120.300 -0.014 0.000 2.114 229 Y HA -0.306 4.247 4.550 0.005 0.000 0.284 229 Y C 2.582 178.517 175.900 0.057 0.000 1.143 229 Y CA 2.122 60.270 58.100 0.080 0.000 1.135 229 Y CB -0.347 38.124 38.460 0.019 0.000 0.980 229 Y HN 0.177 nan 8.280 nan 0.000 0.499 230 E N -0.442 119.949 120.200 0.318 0.000 2.110 230 E HA -0.227 4.127 4.350 0.005 0.000 0.193 230 E C 2.210 178.821 176.600 0.019 0.000 0.988 230 E CA 1.506 58.010 56.400 0.173 0.000 0.804 230 E CB -0.216 29.605 29.700 0.201 0.000 0.745 230 E HN 0.532 nan 8.360 nan 0.000 0.458 231 M N 0.008 119.635 119.600 0.046 0.000 2.117 231 M HA -0.163 4.320 4.480 0.005 0.000 0.262 231 M C 2.374 178.635 176.300 -0.066 0.000 1.065 231 M CA 1.676 56.951 55.300 -0.043 0.000 1.114 231 M CB -0.123 32.610 32.600 0.222 0.000 1.361 231 M HN 0.247 nan 8.290 nan 0.000 0.408 232 A N -0.553 122.263 122.820 -0.008 0.000 1.975 232 A HA 0.220 4.543 4.320 0.005 0.000 0.215 232 A C 2.197 179.871 177.584 0.152 0.000 1.170 232 A CA 1.334 53.363 52.037 -0.013 0.000 0.656 232 A CB -0.468 18.315 19.000 -0.361 0.000 0.821 232 A HN 0.468 nan 8.150 nan 0.000 0.449 233 A N -2.123 120.730 122.820 0.056 0.000 1.997 233 A HA 0.421 4.744 4.320 0.005 0.000 0.212 233 A C 1.954 179.362 177.584 -0.294 0.000 1.178 233 A CA 1.396 53.315 52.037 -0.196 0.000 0.698 233 A CB -0.534 17.971 19.000 -0.824 0.000 0.842 233 A HN 1.757 nan 8.150 nan 0.000 0.458 234 G N -2.409 106.257 108.800 -0.224 0.000 2.195 234 G HA2 -0.246 3.717 3.960 0.005 0.000 0.246 234 G HA3 -0.246 3.717 3.960 0.005 0.000 0.246 234 G C 0.083 174.970 174.900 -0.023 0.000 0.984 234 G CA 0.674 45.685 45.100 -0.148 0.000 0.633 234 G HN 1.557 nan 8.290 nan 0.000 0.525 235 Y N -1.595 118.728 120.300 0.037 0.000 2.597 235 Y HA 0.828 5.381 4.550 0.005 0.000 0.340 235 Y C -2.878 173.128 175.900 0.177 0.000 1.097 235 Y CA -2.886 55.225 58.100 0.019 0.000 1.037 235 Y CB 0.894 39.308 38.460 -0.077 0.000 1.305 235 Y HN 0.080 nan 8.280 nan 0.000 0.463 236 P HA 0.235 nan 4.420 nan 0.000 0.278 236 P C -2.315 174.929 177.300 -0.093 0.000 1.258 236 P CA -1.919 61.241 63.100 0.099 0.000 0.811 236 P CB 1.586 33.337 31.700 0.085 0.000 1.063 237 P HA -0.025 nan 4.420 nan 0.000 0.219 237 P C -0.201 176.407 177.300 -1.154 0.000 1.150 237 P CA 1.369 63.540 63.100 -1.548 0.000 0.814 237 P CB 0.028 30.401 31.700 -2.211 0.000 0.787 238 F N 1.110 120.942 119.950 -0.198 0.000 2.445 238 F HA 0.466 4.996 4.527 0.006 0.000 0.348 238 F C 0.061 175.869 175.800 0.012 0.000 1.125 238 F CA -1.347 56.567 58.000 -0.143 0.000 0.983 238 F CB 1.011 39.968 39.000 -0.073 0.000 1.198 238 F HN -0.194 nan 8.300 nan 0.000 0.436 239 F N 0.998 120.982 119.950 0.057 0.000 2.645 239 F HA 1.004 5.534 4.527 0.005 0.000 0.310 239 F C -0.910 174.888 175.800 -0.004 0.000 1.102 239 F CA -1.520 56.498 58.000 0.030 0.000 0.952 239 F CB 1.355 40.370 39.000 0.025 0.000 1.326 239 F HN 0.615 nan 8.300 nan 0.000 0.456 240 A N 1.387 124.335 122.820 0.212 0.000 2.467 240 A HA 0.508 4.832 4.320 0.005 0.000 0.301 240 A C -0.559 177.090 177.584 0.108 0.000 1.126 240 A CA -0.409 51.683 52.037 0.091 0.000 0.632 240 A CB 0.469 19.449 19.000 -0.033 0.000 1.331 240 A HN 0.680 nan 8.150 nan 0.000 0.482 241 D N 0.296 120.727 120.400 0.052 0.000 2.117 241 D HA 0.022 4.665 4.640 0.005 0.000 0.198 241 D C 0.195 176.502 176.300 0.012 0.000 0.982 241 D CA 1.633 55.655 54.000 0.037 0.000 0.828 241 D CB 0.178 40.989 40.800 0.020 0.000 0.967 241 D HN 0.397 nan 8.370 nan 0.000 0.464 242 Q N -0.898 118.889 119.800 -0.022 0.000 2.377 242 Q HA 0.283 4.626 4.340 0.005 0.000 0.271 242 Q C -1.953 173.962 176.000 -0.141 0.000 1.077 242 Q CA -1.972 53.798 55.803 -0.054 0.000 0.820 242 Q CB 1.482 30.193 28.738 -0.046 0.000 1.347 242 Q HN -0.133 nan 8.270 nan 0.000 0.444 243 P HA -0.221 nan 4.420 nan 0.000 0.218 243 P C 1.482 178.239 177.300 -0.905 0.000 1.154 243 P CA 1.652 64.442 63.100 -0.516 0.000 0.872 243 P CB -0.093 31.426 31.700 -0.301 0.000 0.790 244 I N -2.316 118.005 120.570 -0.415 0.000 2.264 244 I HA -0.307 3.866 4.170 0.005 0.000 0.248 244 I C 1.889 177.898 176.117 -0.181 0.000 1.111 244 I CA 1.812 62.998 61.300 -0.189 0.000 1.382 244 I CB -1.248 36.745 38.000 -0.011 0.000 1.060 244 I HN -0.011 nan 8.210 nan 0.000 0.418 245 Q N 1.232 120.924 119.800 -0.180 0.000 2.230 245 Q HA 0.032 4.375 4.340 0.005 0.000 0.202 245 Q C 2.381 178.298 176.000 -0.138 0.000 0.963 245 Q CA 1.339 57.071 55.803 -0.119 0.000 0.866 245 Q CB -0.074 28.611 28.738 -0.087 0.000 0.931 245 Q HN 0.623 nan 8.270 nan 0.000 0.452 246 I N -0.309 120.120 120.570 -0.235 0.000 2.315 246 I HA -0.248 3.925 4.170 0.005 0.000 0.248 246 I C 1.500 177.552 176.117 -0.108 0.000 1.117 246 I CA 0.996 62.195 61.300 -0.168 0.000 1.404 246 I CB -0.214 37.678 38.000 -0.180 0.000 1.071 246 I HN 0.201 nan 8.210 nan 0.000 0.419 247 Y N 1.243 121.507 120.300 -0.060 0.000 2.242 247 Y HA -0.143 4.411 4.550 0.007 0.000 0.291 247 Y C 2.470 178.289 175.900 -0.135 0.000 1.137 247 Y CA 0.456 58.488 58.100 -0.113 0.000 1.181 247 Y CB -1.050 37.355 38.460 -0.092 0.000 0.989 247 Y HN 0.222 nan 8.280 nan 0.000 0.527 248 E N 0.468 120.688 120.200 0.034 0.000 2.058 248 E HA -0.215 4.138 4.350 0.005 0.000 0.194 248 E C 2.030 178.596 176.600 -0.057 0.000 0.997 248 E CA 1.508 57.897 56.400 -0.018 0.000 0.801 248 E CB -0.163 29.523 29.700 -0.023 0.000 0.746 248 E HN 0.456 nan 8.360 nan 0.000 0.450 249 K N 0.419 120.780 120.400 -0.065 0.000 2.057 249 K HA -0.098 4.225 4.320 0.005 0.000 0.206 249 K C 2.175 178.623 176.600 -0.254 0.000 1.050 249 K CA 0.936 57.189 56.287 -0.057 0.000 0.935 249 K CB -0.095 32.438 32.500 0.055 0.000 0.715 249 K HN 0.102 nan 8.250 nan 0.000 0.439 250 I N 1.013 121.310 120.570 -0.456 0.000 2.163 250 I HA -0.271 3.903 4.170 0.005 0.000 0.243 250 I C 2.287 178.158 176.117 -0.410 0.000 1.085 250 I CA 1.285 62.124 61.300 -0.768 0.000 1.347 250 I CB -0.381 37.332 38.000 -0.478 0.000 1.044 250 I HN 0.032 nan 8.210 nan 0.000 0.408 251 V N -1.596 118.166 119.914 -0.254 0.000 2.809 251 V HA -0.123 4.000 4.120 0.005 0.000 0.256 251 V C 2.447 178.477 176.094 -0.107 0.000 1.080 251 V CA 1.502 63.691 62.300 -0.184 0.000 1.102 251 V CB -0.960 30.776 31.823 -0.144 0.000 0.705 251 V HN 0.521 nan 8.190 nan 0.000 0.475 252 S N 1.049 116.698 115.700 -0.085 0.000 2.419 252 S HA 0.112 4.585 4.470 0.005 0.000 0.233 252 S C 1.909 176.508 174.600 -0.001 0.000 1.016 252 S CA 1.160 59.339 58.200 -0.035 0.000 0.974 252 S CB -0.773 62.413 63.200 -0.023 0.000 0.786 252 S HN 1.973 nan 8.310 nan 0.000 0.492 253 G N 0.898 109.713 108.800 0.025 0.000 2.147 253 G HA2 -0.233 3.730 3.960 0.005 0.000 0.244 253 G HA3 -0.233 3.730 3.960 0.005 0.000 0.244 253 G C -0.245 174.705 174.900 0.083 0.000 1.005 253 G CA 0.243 45.389 45.100 0.078 0.000 0.713 253 G HN 0.630 nan 8.290 nan 0.000 0.515 254 K N 0.001 120.457 120.400 0.093 0.000 2.358 254 K HA 0.628 4.951 4.320 0.005 0.000 0.260 254 K C -0.511 176.133 176.600 0.074 0.000 0.956 254 K CA -0.779 55.541 56.287 0.056 0.000 0.834 254 K CB 2.883 35.396 32.500 0.022 0.000 1.102 254 K HN 0.092 nan 8.250 nan 0.000 0.431 255 V N 3.050 122.914 119.914 -0.084 0.000 2.638 255 V HA 0.452 4.575 4.120 0.005 0.000 0.306 255 V C -0.336 175.440 176.094 -0.529 0.000 1.052 255 V CA -1.043 61.043 62.300 -0.357 0.000 0.885 255 V CB 1.892 33.413 31.823 -0.503 0.000 0.999 255 V HN 0.684 nan 8.190 nan 0.000 0.424 256 R N 2.914 123.104 120.500 -0.516 0.000 2.460 256 R HA 0.667 5.010 4.340 0.005 0.000 0.303 256 R C -1.548 174.465 176.300 -0.477 0.000 0.968 256 R CA -0.427 55.427 56.100 -0.410 0.000 0.889 256 R CB 1.824 32.002 30.300 -0.203 0.000 1.123 256 R HN 0.543 nan 8.270 nan 0.000 0.455 257 F N 2.389 122.253 119.950 -0.143 0.000 2.450 257 F HA 0.395 4.924 4.527 0.004 0.000 0.332 257 F C -1.575 173.893 175.800 -0.554 0.000 1.093 257 F CA -2.736 54.998 58.000 -0.443 0.000 1.003 257 F CB 0.684 39.463 39.000 -0.368 0.000 1.151 257 F HN 0.278 nan 8.300 nan 0.000 0.474 258 P HA 0.041 nan 4.420 nan 0.000 0.267 258 P C 0.640 177.670 177.300 -0.449 0.000 1.200 258 P CA 0.022 62.749 63.100 -0.621 0.000 0.772 258 P CB 0.722 31.807 31.700 -1.025 0.000 0.855 259 S N 1.580 117.157 115.700 -0.206 0.000 2.442 259 S HA -0.225 4.248 4.470 0.005 0.000 0.236 259 S C 1.514 176.104 174.600 -0.018 0.000 1.007 259 S CA 1.395 59.552 58.200 -0.072 0.000 0.965 259 S CB -1.252 61.947 63.200 -0.001 0.000 0.773 259 S HN 0.700 nan 8.310 nan 0.000 0.504 260 H N -1.148 117.959 119.070 0.063 0.000 2.548 260 H HA 0.364 4.924 4.556 0.005 0.000 0.268 260 H C -0.013 175.433 175.328 0.196 0.000 0.975 260 H CA -0.399 55.713 56.048 0.107 0.000 1.195 260 H CB -0.726 29.091 29.762 0.092 0.000 1.397 260 H HN 0.297 nan 8.280 nan 0.000 0.572 261 F N 3.019 122.778 119.950 -0.318 0.000 2.578 261 F HA 0.080 4.610 4.527 0.005 0.000 0.376 261 F C 1.122 176.838 175.800 -0.140 0.000 1.085 261 F CA -0.467 57.392 58.000 -0.234 0.000 1.260 261 F CB 0.273 39.054 39.000 -0.365 0.000 1.095 261 F HN 0.327 nan 8.300 nan 0.000 0.573 262 S N 1.612 117.317 115.700 0.008 0.000 2.600 262 S HA 0.105 4.578 4.470 0.005 0.000 0.265 262 S C 1.213 175.781 174.600 -0.053 0.000 1.325 262 S CA -0.274 57.929 58.200 0.006 0.000 1.002 262 S CB 1.008 64.238 63.200 0.051 0.000 0.921 262 S HN 0.557 nan 8.310 nan 0.000 0.554 263 S N 1.274 116.957 115.700 -0.029 0.000 2.370 263 S HA -0.122 4.351 4.470 0.005 0.000 0.226 263 S C 1.324 175.889 174.600 -0.059 0.000 1.033 263 S CA 1.539 59.707 58.200 -0.053 0.000 1.011 263 S CB -0.683 62.505 63.200 -0.020 0.000 0.852 263 S HN 0.808 nan 8.310 nan 0.000 0.457 264 D N 1.142 121.552 120.400 0.016 0.000 2.117 264 D HA -0.050 4.593 4.640 0.005 0.000 0.197 264 D C 1.888 178.152 176.300 -0.059 0.000 0.987 264 D CA 0.533 54.602 54.000 0.115 0.000 0.829 264 D CB -0.473 40.484 40.800 0.262 0.000 0.961 264 D HN 0.201 nan 8.370 nan 0.000 0.460 265 L N 1.400 122.443 121.223 -0.300 0.000 2.017 265 L HA -0.135 4.209 4.340 0.005 0.000 0.208 265 L C 1.823 178.283 176.870 -0.683 0.000 1.073 265 L CA 1.792 56.116 54.840 -0.860 0.000 0.745 265 L CB -0.444 41.080 42.059 -0.892 0.000 0.894 265 L HN -0.118 nan 8.230 nan 0.000 0.432 266 K N -0.610 119.449 120.400 -0.569 0.000 2.103 266 K HA -0.236 4.087 4.320 0.005 0.000 0.207 266 K C 1.854 178.112 176.600 -0.569 0.000 1.048 266 K CA 1.809 57.576 56.287 -0.868 0.000 0.930 266 K CB -0.304 31.732 32.500 -0.774 0.000 0.716 266 K HN 0.479 nan 8.250 nan 0.000 0.444 267 D N 0.779 120.994 120.400 -0.308 0.000 2.097 267 D HA -0.153 4.490 4.640 0.005 0.000 0.197 267 D C 1.888 178.045 176.300 -0.239 0.000 0.984 267 D CA 0.523 54.435 54.000 -0.147 0.000 0.826 267 D CB 0.067 40.899 40.800 0.053 0.000 0.973 267 D HN -0.017 nan 8.370 nan 0.000 0.460 268 L N 0.371 121.329 121.223 -0.442 0.000 2.012 268 L HA -0.123 4.220 4.340 0.005 0.000 0.210 268 L C 2.016 178.633 176.870 -0.421 0.000 1.073 268 L CA 1.643 56.056 54.840 -0.711 0.000 0.748 268 L CB -0.559 40.971 42.059 -0.881 0.000 0.891 268 L HN 0.224 nan 8.230 nan 0.000 0.431 269 L N -1.137 119.876 121.223 -0.351 0.000 2.093 269 L HA -0.156 4.188 4.340 0.005 0.000 0.208 269 L C 2.752 179.610 176.870 -0.019 0.000 1.085 269 L CA 1.024 55.785 54.840 -0.132 0.000 0.755 269 L CB -0.512 41.579 42.059 0.053 0.000 0.904 269 L HN 0.236 nan 8.230 nan 0.000 0.435 270 R N 0.253 120.743 120.500 -0.017 0.000 2.096 270 R HA -0.158 4.185 4.340 0.005 0.000 0.235 270 R C 1.918 178.167 176.300 -0.085 0.000 1.127 270 R CA 1.810 57.931 56.100 0.035 0.000 0.968 270 R CB -0.322 29.996 30.300 0.030 0.000 0.861 270 R HN 0.483 nan 8.270 nan 0.000 0.440 271 N N -0.126 118.417 118.700 -0.261 0.000 2.300 271 N HA -0.036 4.707 4.740 0.005 0.000 0.179 271 N C 1.576 176.977 175.510 -0.182 0.000 1.016 271 N CA 0.577 53.371 53.050 -0.427 0.000 0.876 271 N CB 0.155 37.886 38.487 -1.260 0.000 0.979 271 N HN 0.099 nan 8.380 nan 0.000 0.432 272 L N 0.152 121.310 121.223 -0.108 0.000 2.127 272 L HA 0.050 4.393 4.340 0.005 0.000 0.203 272 L C 0.717 177.579 176.870 -0.012 0.000 1.080 272 L CA 0.628 55.495 54.840 0.044 0.000 0.768 272 L CB -0.062 42.029 42.059 0.054 0.000 0.924 272 L HN 0.147 nan 8.230 nan 0.000 0.444 273 L N 0.864 121.980 121.223 -0.179 0.000 2.955 273 L HA 0.101 4.444 4.340 0.005 0.000 0.238 273 L C 0.098 176.989 176.870 0.035 0.000 1.359 273 L CA -0.286 54.267 54.840 -0.478 0.000 1.214 273 L CB -0.351 41.413 42.059 -0.491 0.000 1.600 273 L HN 0.149 nan 8.230 nan 0.000 0.442 274 Q N -0.078 119.872 119.800 0.249 0.000 2.349 274 Q HA 0.153 4.496 4.340 0.005 0.000 0.254 274 Q C 0.707 176.951 176.000 0.405 0.000 0.980 274 Q CA -0.021 55.947 55.803 0.274 0.000 0.924 274 Q CB 1.605 30.447 28.738 0.173 0.000 1.209 274 Q HN 0.191 nan 8.270 nan 0.000 0.445 275 V N 2.598 122.713 119.914 0.335 0.000 2.332 275 V HA -0.161 3.962 4.120 0.005 0.000 0.248 275 V C 0.757 176.888 176.094 0.063 0.000 1.055 275 V CA 1.836 64.231 62.300 0.159 0.000 1.038 275 V CB -0.441 31.427 31.823 0.075 0.000 0.651 275 V HN 0.797 nan 8.190 nan 0.000 0.450 276 D N 0.205 120.654 120.400 0.082 0.000 2.358 276 D HA 0.035 4.678 4.640 0.005 0.000 0.258 276 D C 0.708 177.056 176.300 0.080 0.000 1.223 276 D CA -0.109 53.924 54.000 0.056 0.000 0.886 276 D CB 1.391 42.224 40.800 0.055 0.000 1.120 276 D HN 0.037 nan 8.370 nan 0.000 0.482 277 L N 4.171 125.426 121.223 0.054 0.000 2.201 277 L HA -0.109 4.234 4.340 0.005 0.000 0.212 277 L C 2.369 179.289 176.870 0.083 0.000 1.105 277 L CA 1.892 56.775 54.840 0.071 0.000 0.775 277 L CB -0.799 41.277 42.059 0.028 0.000 0.913 277 L HN 0.666 nan 8.230 nan 0.000 0.440 278 T N -4.644 109.948 114.554 0.064 0.000 3.113 278 T HA -0.082 4.271 4.350 0.005 0.000 0.263 278 T C 1.458 176.209 174.700 0.084 0.000 1.143 278 T CA 0.935 63.073 62.100 0.063 0.000 1.090 278 T CB -0.213 68.682 68.868 0.045 0.000 0.922 278 T HN 0.356 nan 8.240 nan 0.000 0.521 279 K N -0.110 120.354 120.400 0.106 0.000 2.402 279 K HA 0.282 4.605 4.320 0.005 0.000 0.204 279 K C 0.673 177.384 176.600 0.184 0.000 1.056 279 K CA -0.436 55.930 56.287 0.131 0.000 1.069 279 K CB 0.796 33.358 32.500 0.103 0.000 0.888 279 K HN 0.174 nan 8.250 nan 0.000 0.546 280 R N 1.284 121.901 120.500 0.194 0.000 2.340 280 R HA 0.129 4.472 4.340 0.005 0.000 0.300 280 R C -0.700 175.786 176.300 0.309 0.000 1.069 280 R CA -0.477 55.770 56.100 0.246 0.000 0.984 280 R CB 0.316 30.777 30.300 0.268 0.000 1.003 280 R HN -0.192 nan 8.270 nan 0.000 0.459 281 F N 2.794 122.764 119.950 0.033 0.000 2.607 281 F HA 0.132 4.661 4.527 0.005 0.000 0.374 281 F C 1.713 177.376 175.800 -0.229 0.000 1.104 281 F CA 1.474 59.434 58.000 -0.067 0.000 1.296 281 F CB 0.960 39.930 39.000 -0.050 0.000 1.085 281 F HN 0.897 nan 8.300 nan 0.000 0.584 282 G N 2.963 111.538 108.800 -0.375 0.000 2.258 282 G HA2 -0.372 3.591 3.960 0.005 0.000 0.233 282 G HA3 -0.372 3.591 3.960 0.005 0.000 0.233 282 G C 0.901 175.643 174.900 -0.264 0.000 1.006 282 G CA 0.438 45.024 45.100 -0.858 0.000 0.620 282 G HN 0.666 nan 8.290 nan 0.000 0.511 283 N N -0.061 118.616 118.700 -0.039 0.000 2.177 283 N HA 0.419 5.162 4.740 0.005 0.000 0.218 283 N C 0.907 176.435 175.510 0.031 0.000 1.182 283 N CA -0.119 52.974 53.050 0.070 0.000 0.882 283 N CB 0.110 38.686 38.487 0.148 0.000 1.052 283 N HN 0.503 nan 8.380 nan 0.000 0.519 284 L N 0.441 121.652 121.223 -0.020 0.000 2.569 284 L HA 0.307 4.651 4.340 0.005 0.000 0.247 284 L C 1.833 178.673 176.870 -0.050 0.000 1.135 284 L CA -0.788 54.038 54.840 -0.022 0.000 0.812 284 L CB 0.383 42.421 42.059 -0.035 0.000 1.431 284 L HN 0.077 nan 8.230 nan 0.000 0.499 285 K N 0.269 120.644 120.400 -0.042 0.000 2.148 285 K HA -0.140 4.183 4.320 0.005 0.000 0.204 285 K C 0.974 177.536 176.600 -0.063 0.000 1.050 285 K CA 1.785 58.048 56.287 -0.040 0.000 0.942 285 K CB -0.676 31.809 32.500 -0.025 0.000 0.724 285 K HN 0.558 nan 8.250 nan 0.000 0.446 286 N N 0.736 119.376 118.700 -0.100 0.000 2.463 286 N HA 0.053 4.796 4.740 0.005 0.000 0.181 286 N C 0.983 176.399 175.510 -0.158 0.000 1.078 286 N CA 0.630 53.604 53.050 -0.125 0.000 0.902 286 N CB 0.398 38.794 38.487 -0.152 0.000 0.970 286 N HN 0.526 nan 8.380 nan 0.000 0.451 287 G N 0.689 109.389 108.800 -0.166 0.000 2.556 287 G HA2 -0.388 3.575 3.960 0.005 0.000 0.283 287 G HA3 -0.388 3.575 3.960 0.005 0.000 0.283 287 G C 0.849 175.566 174.900 -0.305 0.000 1.177 287 G CA 0.207 45.204 45.100 -0.171 0.000 0.978 287 G HN 0.196 nan 8.290 nan 0.000 0.554 288 V N 1.881 121.634 119.914 -0.268 0.000 2.594 288 V HA -0.102 4.021 4.120 0.005 0.000 0.253 288 V C 2.536 178.408 176.094 -0.371 0.000 1.069 288 V CA 2.823 64.888 62.300 -0.391 0.000 1.082 288 V CB -0.672 31.038 31.823 -0.189 0.000 0.680 288 V HN 0.629 nan 8.190 nan 0.000 0.469 289 N N 0.521 119.047 118.700 -0.290 0.000 2.364 289 N HA -0.139 4.604 4.740 0.005 0.000 0.183 289 N C 1.397 176.759 175.510 -0.246 0.000 1.022 289 N CA 1.532 54.429 53.050 -0.255 0.000 0.883 289 N CB -0.375 38.001 38.487 -0.186 0.000 0.965 289 N HN 0.546 nan 8.380 nan 0.000 0.438 290 D N 0.914 121.093 120.400 -0.368 0.000 2.144 290 D HA -0.058 4.585 4.640 0.005 0.000 0.199 290 D C 2.056 178.160 176.300 -0.327 0.000 0.984 290 D CA 0.576 54.239 54.000 -0.562 0.000 0.834 290 D CB -0.038 40.065 40.800 -1.162 0.000 0.955 290 D HN 0.335 nan 8.370 nan 0.000 0.465 291 I N 0.571 121.007 120.570 -0.224 0.000 2.235 291 I HA -0.181 3.992 4.170 0.005 0.000 0.241 291 I C 2.262 178.507 176.117 0.214 0.000 1.085 291 I CA 0.831 62.186 61.300 0.093 0.000 1.378 291 I CB -0.106 37.843 38.000 -0.085 0.000 1.076 291 I HN -0.131 nan 8.210 nan 0.000 0.415 292 K N 0.820 121.158 120.400 -0.103 0.000 2.103 292 K HA -0.136 4.187 4.320 0.005 0.000 0.207 292 K C 1.419 178.180 176.600 0.267 0.000 1.048 292 K CA 1.295 57.508 56.287 -0.124 0.000 0.930 292 K CB -0.220 31.874 32.500 -0.676 0.000 0.716 292 K HN 0.304 nan 8.250 nan 0.000 0.444 293 N N 0.231 119.029 118.700 0.163 0.000 2.398 293 N HA -0.077 4.666 4.740 0.005 0.000 0.188 293 N C 0.178 175.851 175.510 0.271 0.000 1.122 293 N CA 0.265 53.429 53.050 0.190 0.000 0.866 293 N CB -0.042 38.483 38.487 0.063 0.000 0.970 293 N HN 0.255 nan 8.380 nan 0.000 0.462 294 H N 1.524 120.791 119.070 0.329 0.000 2.790 294 H HA 0.055 4.614 4.556 0.005 0.000 0.358 294 H C 0.734 176.256 175.328 0.323 0.000 1.103 294 H CA 0.594 56.856 56.048 0.356 0.000 1.426 294 H CB 1.258 31.301 29.762 0.469 0.000 1.424 294 H HN -0.162 nan 8.280 nan 0.000 0.599 295 K N 2.950 123.302 120.400 -0.079 0.000 2.113 295 K HA -0.207 4.116 4.320 0.005 0.000 0.208 295 K C 1.894 178.631 176.600 0.229 0.000 1.047 295 K CA 1.781 58.100 56.287 0.053 0.000 0.928 295 K CB -0.231 32.225 32.500 -0.072 0.000 0.716 295 K HN 0.596 nan 8.250 nan 0.000 0.446 296 W N -0.165 121.269 121.300 0.222 0.000 2.350 296 W HA -0.136 4.527 4.660 0.005 0.000 0.289 296 W C 0.691 177.107 176.519 -0.171 0.000 1.215 296 W CA 1.264 58.583 57.345 -0.043 0.000 1.236 296 W CB -0.039 29.296 29.460 -0.209 0.000 1.130 296 W HN -0.035 nan 8.180 nan 0.000 0.541 297 F N -0.072 120.037 119.950 0.265 0.000 2.645 297 F HA 0.291 4.822 4.527 0.005 0.000 0.300 297 F C 1.994 177.806 175.800 0.020 0.000 1.115 297 F CA 0.344 58.391 58.000 0.077 0.000 1.355 297 F CB -1.036 38.180 39.000 0.361 0.000 1.026 297 F HN -0.080 nan 8.300 nan 0.000 0.536 298 A N -0.030 122.876 122.820 0.144 0.000 1.978 298 A HA -0.207 4.116 4.320 0.005 0.000 0.220 298 A C 2.301 179.889 177.584 0.007 0.000 1.170 298 A CA 2.289 54.378 52.037 0.087 0.000 0.636 298 A CB -1.102 17.925 19.000 0.045 0.000 0.810 298 A HN 0.375 nan 8.150 nan 0.000 0.448 299 T N -3.615 110.895 114.554 -0.073 0.000 3.129 299 T HA 0.108 4.461 4.350 0.005 0.000 0.251 299 T C 0.600 175.206 174.700 -0.156 0.000 1.117 299 T CA 0.723 62.755 62.100 -0.114 0.000 1.034 299 T CB -0.531 68.243 68.868 -0.156 0.000 0.968 299 T HN 0.180 nan 8.240 nan 0.000 0.526 300 T N 3.593 118.025 114.554 -0.204 0.000 2.779 300 T HA 0.177 4.530 4.350 0.005 0.000 0.296 300 T C -0.389 174.049 174.700 -0.437 0.000 0.938 300 T CA -0.324 61.529 62.100 -0.411 0.000 1.119 300 T CB 0.725 69.157 68.868 -0.726 0.000 0.891 300 T HN 0.208 nan 8.240 nan 0.000 0.526 301 D N 2.597 122.821 120.400 -0.293 0.000 2.422 301 D HA 0.120 4.763 4.640 0.005 0.000 0.227 301 D C 0.352 176.575 176.300 -0.128 0.000 1.190 301 D CA -0.608 53.306 54.000 -0.145 0.000 0.905 301 D CB 0.334 41.105 40.800 -0.048 0.000 1.034 301 D HN 0.614 nan 8.370 nan 0.000 0.507 302 W N 2.774 124.093 121.300 0.032 0.000 2.363 302 W HA -0.123 4.541 4.660 0.008 0.000 0.296 302 W C 1.974 178.534 176.519 0.068 0.000 1.212 302 W CA -0.055 57.309 57.345 0.032 0.000 1.260 302 W CB -0.142 29.314 29.460 -0.007 0.000 1.131 302 W HN 0.431 nan 8.180 nan 0.000 0.530 303 I N 0.311 121.035 120.570 0.257 0.000 2.353 303 I HA -0.189 3.984 4.170 0.005 0.000 0.248 303 I C 2.536 178.762 176.117 0.183 0.000 1.119 303 I CA 1.623 63.031 61.300 0.180 0.000 1.417 303 I CB -1.266 36.795 38.000 0.101 0.000 1.078 303 I HN -0.043 nan 8.210 nan 0.000 0.421 304 A N 0.368 123.266 122.820 0.131 0.000 1.933 304 A HA -0.134 4.189 4.320 0.005 0.000 0.218 304 A C 2.364 180.042 177.584 0.156 0.000 1.175 304 A CA 1.451 53.553 52.037 0.108 0.000 0.628 304 A CB -0.825 18.214 19.000 0.066 0.000 0.814 304 A HN 0.381 nan 8.150 nan 0.000 0.444 305 I N -2.078 118.603 120.570 0.185 0.000 2.202 305 I HA -0.249 3.924 4.170 0.005 0.000 0.242 305 I C 2.454 178.806 176.117 0.393 0.000 1.091 305 I CA 1.742 63.200 61.300 0.264 0.000 1.368 305 I CB -0.417 37.652 38.000 0.114 0.000 1.058 305 I HN 0.558 nan 8.210 nan 0.000 0.410 306 Y N 1.763 122.209 120.300 0.244 0.000 2.165 306 Y HA -0.305 4.248 4.550 0.006 0.000 0.286 306 Y C 2.460 178.312 175.900 -0.080 0.000 1.155 306 Y CA 1.731 59.899 58.100 0.114 0.000 1.164 306 Y CB -0.217 38.235 38.460 -0.014 0.000 0.978 306 Y HN 0.187 nan 8.280 nan 0.000 0.513 307 Q N 0.229 120.018 119.800 -0.018 0.000 2.472 307 Q HA -0.007 4.337 4.340 0.005 0.000 0.208 307 Q C 0.063 175.942 176.000 -0.202 0.000 0.958 307 Q CA 0.592 56.311 55.803 -0.141 0.000 0.932 307 Q CB 0.085 28.832 28.738 0.015 0.000 1.007 307 Q HN 0.435 nan 8.270 nan 0.000 0.508 308 R N -0.529 119.864 120.500 -0.177 0.000 3.531 308 R HA -0.206 4.137 4.340 0.005 0.000 0.280 308 R C 0.177 176.408 176.300 -0.114 0.000 1.130 308 R CA 0.665 56.542 56.100 -0.371 0.000 0.757 308 R CB -1.432 28.464 30.300 -0.674 0.000 1.218 308 R HN 0.189 nan 8.270 nan 0.000 0.454 309 K N 0.079 120.502 120.400 0.039 0.000 2.353 309 K HA 0.145 4.468 4.320 0.005 0.000 0.195 309 K C 0.443 177.106 176.600 0.106 0.000 1.031 309 K CA 0.195 56.512 56.287 0.049 0.000 1.079 309 K CB 0.891 33.405 32.500 0.024 0.000 0.857 309 K HN -0.056 nan 8.250 nan 0.000 0.535 310 V N 4.243 124.292 119.914 0.224 0.000 2.530 310 V HA -0.013 4.111 4.120 0.005 0.000 0.282 310 V C 0.381 176.566 176.094 0.153 0.000 1.048 310 V CA -0.687 61.723 62.300 0.183 0.000 0.997 310 V CB 1.061 33.032 31.823 0.247 0.000 0.987 310 V HN 0.270 nan 8.190 nan 0.000 0.477 311 E N 4.598 124.771 120.200 -0.045 0.000 2.366 311 E HA 0.304 4.658 4.350 0.005 0.000 0.266 311 E C 0.049 176.383 176.600 -0.442 0.000 1.015 311 E CA -0.294 56.016 56.400 -0.151 0.000 0.906 311 E CB 1.071 30.676 29.700 -0.160 0.000 0.979 311 E HN 0.632 nan 8.360 nan 0.000 0.443 312 A N 5.421 127.957 122.820 -0.474 0.000 2.425 312 A HA 0.260 4.583 4.320 0.005 0.000 0.249 312 A C -1.171 175.939 177.584 -0.790 0.000 1.084 312 A CA -1.072 50.406 52.037 -0.932 0.000 0.781 312 A CB 0.076 18.791 19.000 -0.475 0.000 1.019 312 A HN 0.662 nan 8.150 nan 0.000 0.490 313 P HA 0.045 nan 4.420 nan 0.000 0.231 313 P C -0.186 176.808 177.300 -0.510 0.000 1.168 313 P CA 0.963 63.590 63.100 -0.788 0.000 0.779 313 P CB 0.067 31.083 31.700 -1.140 0.000 0.844 314 F N 0.357 119.962 119.950 -0.574 0.000 2.607 314 F HA 0.506 5.036 4.527 0.005 0.000 0.322 314 F C -1.624 174.067 175.800 -0.181 0.000 1.176 314 F CA -1.341 56.474 58.000 -0.309 0.000 0.977 314 F CB 1.253 40.129 39.000 -0.206 0.000 1.242 314 F HN -0.432 nan 8.300 nan 0.000 0.465 315 I N 8.210 128.266 120.570 -0.857 0.000 2.382 315 I HA 0.407 4.580 4.170 0.005 0.000 0.286 315 I C -2.060 173.430 176.117 -1.045 0.000 1.002 315 I CA -2.293 58.546 61.300 -0.769 0.000 1.135 315 I CB 1.258 39.046 38.000 -0.353 0.000 1.288 315 I HN 0.370 nan 8.210 nan 0.000 0.448 316 P HA 0.055 nan 4.420 nan 0.000 0.269 316 P C -0.556 176.667 177.300 -0.127 0.000 1.215 316 P CA -0.611 62.188 63.100 -0.500 0.000 0.780 316 P CB 0.685 32.288 31.700 -0.162 0.000 0.898 317 K N 2.048 122.467 120.400 0.033 0.000 2.402 317 K HA 0.108 4.431 4.320 0.005 0.000 0.285 317 K C -0.516 176.162 176.600 0.130 0.000 1.054 317 K CA -0.209 56.127 56.287 0.081 0.000 1.001 317 K CB -0.452 32.106 32.500 0.095 0.000 0.946 317 K HN 0.329 nan 8.250 nan 0.000 0.473 318 F N 4.604 124.548 119.950 -0.010 0.000 2.445 318 F HA 0.133 4.663 4.527 0.005 0.000 0.359 318 F C 0.348 176.160 175.800 0.020 0.000 1.101 318 F CA 0.162 58.164 58.000 0.004 0.000 1.177 318 F CB 0.569 39.562 39.000 -0.011 0.000 1.110 318 F HN 0.511 nan 8.300 nan 0.000 0.522 319 K N 4.841 124.909 120.400 -0.553 0.000 2.646 319 K HA 0.421 4.744 4.320 0.005 0.000 0.206 319 K C -0.055 176.199 176.600 -0.576 0.000 1.069 319 K CA -0.014 56.032 56.287 -0.402 0.000 1.067 319 K CB 0.715 33.112 32.500 -0.172 0.000 0.807 319 K HN 0.903 nan 8.250 nan 0.000 0.482 320 G N 2.026 110.070 108.800 -1.260 0.000 2.570 320 G HA2 -0.141 3.822 3.960 0.005 0.000 0.686 320 G HA3 -0.141 3.822 3.960 0.005 0.000 0.686 320 G C -2.565 171.984 174.900 -0.585 0.000 1.257 320 G CA -0.969 43.661 45.100 -0.782 0.000 0.846 320 G HN -0.086 nan 8.290 nan 0.000 0.627 321 P HA 0.104 nan 4.420 nan 0.000 0.229 321 P C 1.341 178.514 177.300 -0.211 0.000 1.160 321 P CA 1.763 64.877 63.100 0.024 0.000 0.777 321 P CB 0.202 31.991 31.700 0.148 0.000 0.814 322 G N -0.341 108.156 108.800 -0.505 0.000 3.575 322 G HA2 0.058 4.021 3.960 0.005 0.000 0.273 322 G HA3 0.058 4.021 3.960 0.005 0.000 0.273 322 G C -0.345 174.435 174.900 -0.199 0.000 1.053 322 G CA -0.088 44.583 45.100 -0.715 0.000 0.803 322 G HN 0.222 nan 8.290 nan 0.000 0.528 323 D N 0.158 120.516 120.400 -0.070 0.000 2.345 323 D HA 0.367 5.010 4.640 0.005 0.000 0.247 323 D C 1.207 177.622 176.300 0.191 0.000 1.108 323 D CA 0.203 54.209 54.000 0.010 0.000 0.894 323 D CB 1.101 41.859 40.800 -0.069 0.000 1.203 323 D HN 0.007 nan 8.370 nan 0.000 0.430 324 T N -0.739 113.928 114.554 0.189 0.000 3.442 324 T HA 0.134 4.487 4.350 0.005 0.000 0.295 324 T C 1.164 176.052 174.700 0.313 0.000 1.007 324 T CA 0.081 62.379 62.100 0.331 0.000 0.962 324 T CB -0.375 68.612 68.868 0.198 0.000 1.187 324 T HN 0.271 nan 8.240 nan 0.000 0.490 325 S N 1.479 117.306 115.700 0.212 0.000 2.453 325 S HA -0.022 4.451 4.470 0.005 0.000 0.231 325 S C 1.586 176.261 174.600 0.125 0.000 1.005 325 S CA 0.193 58.477 58.200 0.142 0.000 0.949 325 S CB -0.488 62.765 63.200 0.089 0.000 0.774 325 S HN 0.471 nan 8.310 nan 0.000 0.510 326 N N 0.697 119.477 118.700 0.133 0.000 2.461 326 N HA 0.249 4.992 4.740 0.005 0.000 0.188 326 N C -0.925 174.437 175.510 -0.247 0.000 1.134 326 N CA 0.329 53.340 53.050 -0.065 0.000 0.878 326 N CB -0.071 38.350 38.487 -0.110 0.000 0.972 326 N HN 0.431 nan 8.380 nan 0.000 0.456 327 F N 0.641 120.660 119.950 0.114 0.000 2.508 327 F HA 0.278 4.808 4.527 0.005 0.000 0.325 327 F C 0.726 176.599 175.800 0.122 0.000 1.090 327 F CA -1.214 56.875 58.000 0.148 0.000 0.945 327 F CB 1.159 40.285 39.000 0.209 0.000 1.156 327 F HN -0.261 nan 8.300 nan 0.000 0.463 328 D N 1.157 121.725 120.400 0.280 0.000 2.362 328 D HA 0.043 4.686 4.640 0.005 0.000 0.238 328 D C -0.526 175.805 176.300 0.052 0.000 1.212 328 D CA 0.267 54.310 54.000 0.072 0.000 0.902 328 D CB 0.605 41.338 40.800 -0.111 0.000 1.180 328 D HN 0.373 nan 8.370 nan 0.000 0.445 329 D N -0.017 120.308 120.400 -0.126 0.000 2.175 329 D HA 0.267 4.910 4.640 0.005 0.000 0.248 329 D C -0.593 175.523 176.300 -0.307 0.000 1.047 329 D CA -0.052 53.908 54.000 -0.067 0.000 0.883 329 D CB 0.755 41.538 40.800 -0.028 0.000 1.180 329 D HN 0.206 nan 8.370 nan 0.000 0.438 330 Y N 0.007 120.333 120.300 0.042 0.000 2.499 330 Y HA 0.161 4.714 4.550 0.005 0.000 0.347 330 Y C 0.645 176.558 175.900 0.021 0.000 0.987 330 Y CA -1.142 56.976 58.100 0.029 0.000 1.044 330 Y CB 1.325 39.800 38.460 0.024 0.000 1.245 330 Y HN 0.275 nan 8.280 nan 0.000 0.461 331 E N 2.047 122.344 120.200 0.162 0.000 2.354 331 E HA 0.173 4.526 4.350 0.005 0.000 0.269 331 E C -1.029 175.626 176.600 0.093 0.000 1.036 331 E CA -0.584 55.874 56.400 0.097 0.000 0.876 331 E CB 0.776 30.515 29.700 0.065 0.000 1.009 331 E HN 0.455 nan 8.360 nan 0.000 0.416 332 E N 3.403 123.642 120.200 0.065 0.000 2.081 332 E HA 0.185 4.538 4.350 0.005 0.000 0.276 332 E C -0.966 175.657 176.600 0.038 0.000 0.950 332 E CA -0.312 56.119 56.400 0.051 0.000 0.776 332 E CB 1.338 31.066 29.700 0.045 0.000 1.094 332 E HN 0.521 nan 8.360 nan 0.000 0.402 333 E N 1.978 122.197 120.200 0.031 0.000 2.204 333 E HA 0.148 4.501 4.350 0.005 0.000 0.276 333 E C -0.370 176.243 176.600 0.022 0.000 0.974 333 E CA -0.683 55.732 56.400 0.025 0.000 0.815 333 E CB 1.376 31.088 29.700 0.021 0.000 1.119 333 E HN 0.212 nan 8.360 nan 0.000 0.393 334 E N 2.036 122.250 120.200 0.024 0.000 2.392 334 E HA 0.035 4.388 4.350 0.005 0.000 0.264 334 E C -0.002 176.616 176.600 0.030 0.000 1.024 334 E CA 0.035 56.451 56.400 0.028 0.000 0.903 334 E CB 0.644 30.360 29.700 0.026 0.000 0.963 334 E HN 0.352 nan 8.360 nan 0.000 0.432 335 I N 3.991 124.586 120.570 0.042 0.000 2.308 335 I HA 0.024 4.197 4.170 0.005 0.000 0.293 335 I C 0.955 177.107 176.117 0.059 0.000 1.078 335 I CA 0.005 61.338 61.300 0.055 0.000 1.292 335 I CB -0.293 37.763 38.000 0.093 0.000 1.423 335 I HN 0.257 nan 8.210 nan 0.000 0.493 336 R N 6.441 126.967 120.500 0.044 0.000 2.207 336 R HA 0.659 5.002 4.340 0.005 0.000 0.334 336 R C -1.041 175.289 176.300 0.050 0.000 1.013 336 R CA -0.485 55.640 56.100 0.042 0.000 0.858 336 R CB 1.126 31.443 30.300 0.029 0.000 1.094 336 R HN 0.229 nan 8.270 nan 0.000 0.457 340 N N 2.946 121.664 118.700 0.029 0.000 2.405 340 N HA 0.233 4.976 4.740 0.005 0.000 0.299 340 N C -0.576 174.954 175.510 0.035 0.000 1.075 340 N CA -0.306 52.762 53.050 0.030 0.000 0.884 340 N CB 1.881 40.383 38.487 0.025 0.000 1.194 340 N HN 0.160 nan 8.380 nan 0.000 0.491 341 E N 1.474 121.698 120.200 0.039 0.000 2.366 341 E HA 0.002 4.355 4.350 0.005 0.000 0.266 341 E C -0.852 175.774 176.600 0.043 0.000 1.015 341 E CA 0.005 56.432 56.400 0.046 0.000 0.906 341 E CB 0.436 30.167 29.700 0.052 0.000 0.979 341 E HN 0.139 nan 8.360 nan 0.000 0.443 342 K N 2.677 123.103 120.400 0.043 0.000 2.159 342 K HA 0.255 4.578 4.320 0.005 0.000 0.266 342 K C -0.553 176.100 176.600 0.088 0.000 0.975 342 K CA -0.351 55.965 56.287 0.049 0.000 0.865 342 K CB 1.187 33.704 32.500 0.029 0.000 1.087 342 K HN 0.670 nan 8.250 nan 0.000 0.446 343 C N 2.376 121.738 119.300 0.103 0.000 4.235 343 C HA -0.135 4.328 4.460 0.005 0.000 0.301 343 C C 1.813 176.911 174.990 0.180 0.000 1.409 343 C CA 0.540 59.653 59.018 0.159 0.000 2.024 343 C CB -2.381 25.558 27.740 0.332 0.000 1.286 343 C HN 1.094 nan 8.230 nan 0.000 0.746 344 G N 1.577 110.440 108.800 0.106 0.000 2.446 344 G HA2 -0.240 3.723 3.960 0.005 0.000 0.217 344 G HA3 -0.240 3.723 3.960 0.005 0.000 0.217 344 G C 1.557 176.502 174.900 0.074 0.000 1.168 344 G CA 1.141 46.300 45.100 0.097 0.000 0.771 344 G HN 0.783 nan 8.290 nan 0.000 0.551 345 K N 0.673 121.088 120.400 0.025 0.000 2.103 345 K HA 0.014 4.337 4.320 0.005 0.000 0.204 345 K C 2.037 178.591 176.600 -0.075 0.000 1.052 345 K CA 1.426 57.704 56.287 -0.015 0.000 0.945 345 K CB -0.328 32.155 32.500 -0.028 0.000 0.722 345 K HN 0.241 nan 8.250 nan 0.000 0.443 346 E N 0.588 120.691 120.200 -0.161 0.000 2.110 346 E HA -0.077 4.276 4.350 0.005 0.000 0.193 346 E C 0.634 176.891 176.600 -0.573 0.000 0.988 346 E CA 1.218 57.352 56.400 -0.442 0.000 0.804 346 E CB -0.171 29.108 29.700 -0.702 0.000 0.745 346 E HN 0.358 nan 8.360 nan 0.000 0.458 347 F N -0.455 119.496 119.950 0.000 0.000 2.850 347 F HA 0.295 4.825 4.527 0.005 0.000 0.306 347 F C 1.671 177.518 175.800 0.078 0.000 1.162 347 F CA -0.302 57.716 58.000 0.029 0.000 1.327 347 F CB 0.313 39.282 39.000 -0.052 0.000 0.953 347 F HN -0.109 nan 8.300 nan 0.000 0.507 348 S N 0.463 116.245 115.700 0.137 0.000 2.382 348 S HA -0.149 4.324 4.470 0.005 0.000 0.228 348 S C 1.867 176.539 174.600 0.120 0.000 1.027 348 S CA 1.585 59.851 58.200 0.111 0.000 0.991 348 S CB -0.005 63.222 63.200 0.045 0.000 0.823 348 S HN 0.442 nan 8.310 nan 0.000 0.469 349 E N -0.428 119.840 120.200 0.113 0.000 2.478 349 E HA 0.099 4.452 4.350 0.005 0.000 0.194 349 E C 0.334 177.000 176.600 0.110 0.000 1.045 349 E CA -0.244 56.199 56.400 0.072 0.000 0.868 349 E CB -0.001 29.708 29.700 0.016 0.000 0.885 349 E HN 0.554 nan 8.360 nan 0.000 0.505 350 F N 0.000 119.995 119.950 0.076 0.000 2.286 350 F HA 0.000 4.530 4.527 0.005 0.000 0.279 350 F CA 0.000 58.050 58.000 0.083 0.000 1.383 350 F CB 0.000 39.082 39.000 0.137 0.000 1.145 350 F HN 0.000 nan 8.300 nan 0.000 0.574