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 1yk0_1_B DATA FIRST_RESID 2 DATA SEQUENCE ALPPQKIEVL VLLPQDDSYL FSLTRVRPAI EYALRSVEGX XXXXXLLPPG DATA SEQUENCE TRFQVAYEDS DcGNRALFSL VDRVAAARGA KPDLILGPVc EYAAAPVARL DATA SEQUENCE ASHWDLPMLS AGALAAGFQH KDSEYSHLTR VAPAYAKMGE MMLALFRHHH DATA SEQUENCE WSRAALVYSD DKLERNcYFT LEGVHEVFQE EGLHTSIYSF DETKDLDLED DATA SEQUENCE IVRNIQASER VVIMcASSDT IRSIMLVAHR HGMTSGDYAF FNIELFNSSS DATA SEQUENCE YGDGSWKRGD KHDFEAKQAY SSLQTVTLLR TVKPEFEKFS MEVKSSVEKQ DATA SEQUENCE GLNMEDYVNM FVEGFHDAIL LYVLALHEVL RAGYSKKDGG KIIQQTWNRT DATA SEQUENCE FEGIAGQVSI DANGDRYGDF SVIAMTDVEA GTQEVIGDYF GKEGRFEMRP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.577 177.584 -0.012 0.000 1.274 2 A CA 0.000 52.032 52.037 -0.009 0.000 0.836 2 A CB 0.000 18.995 19.000 -0.008 0.000 0.831 3 L N 1.732 122.950 121.223 -0.008 0.000 2.513 3 L HA 0.490 4.832 4.340 0.004 0.000 0.261 3 L C -2.616 174.250 176.870 -0.006 0.000 0.945 3 L CA -1.617 53.217 54.840 -0.010 0.000 0.848 3 L CB 2.607 44.660 42.059 -0.010 0.000 1.334 3 L HN 0.188 nan 8.230 nan 0.000 0.407 4 P HA 0.333 nan 4.420 nan 0.000 0.276 4 P C -2.731 174.565 177.300 -0.008 0.000 1.252 4 P CA -1.700 61.394 63.100 -0.009 0.000 0.802 4 P CB 0.036 31.727 31.700 -0.015 0.000 1.035 5 P HA 0.134 nan 4.420 nan 0.000 0.258 5 P C 0.010 177.298 177.300 -0.021 0.000 1.214 5 P CA 0.338 63.436 63.100 -0.005 0.000 0.872 5 P CB -0.048 31.651 31.700 -0.001 0.000 0.890 6 Q N 3.396 123.179 119.800 -0.029 0.000 2.454 6 Q HA 0.212 4.554 4.340 0.004 0.000 0.247 6 Q C -0.180 175.764 176.000 -0.093 0.000 1.028 6 Q CA 0.654 56.422 55.803 -0.058 0.000 0.910 6 Q CB 0.526 29.227 28.738 -0.062 0.000 1.276 6 Q HN 0.107 nan 8.270 nan 0.000 0.489 7 K N 3.355 123.683 120.400 -0.119 0.000 2.637 7 K HA 0.356 4.678 4.320 0.004 0.000 0.248 7 K C -1.319 175.163 176.600 -0.197 0.000 0.971 7 K CA -0.470 55.728 56.287 -0.149 0.000 0.858 7 K CB 1.062 33.512 32.500 -0.082 0.000 1.170 7 K HN 0.515 nan 8.250 nan 0.000 0.443 8 I N 1.833 122.188 120.570 -0.359 0.000 2.315 8 I HA 0.150 4.323 4.170 0.004 0.000 0.291 8 I C 0.428 176.427 176.117 -0.198 0.000 1.006 8 I CA -0.473 60.623 61.300 -0.340 0.000 1.265 8 I CB 1.147 38.775 38.000 -0.621 0.000 1.387 8 I HN 0.343 nan 8.210 nan 0.000 0.475 9 E N 5.712 125.838 120.200 -0.123 0.000 2.130 9 E HA 0.498 4.850 4.350 0.004 0.000 0.284 9 E C -1.276 175.271 176.600 -0.088 0.000 1.018 9 E CA -0.231 56.120 56.400 -0.081 0.000 0.817 9 E CB 0.809 30.468 29.700 -0.069 0.000 1.078 9 E HN 0.361 nan 8.360 nan 0.000 0.396 10 V N 5.722 125.589 119.914 -0.079 0.000 2.555 10 V HA 0.368 4.490 4.120 0.004 0.000 0.302 10 V C -0.352 175.652 176.094 -0.151 0.000 1.038 10 V CA -0.918 61.315 62.300 -0.111 0.000 0.887 10 V CB 1.719 33.494 31.823 -0.081 0.000 0.991 10 V HN 0.669 nan 8.190 nan 0.000 0.434 11 L N 5.121 126.259 121.223 -0.142 0.000 2.298 11 L HA 0.628 4.971 4.340 0.004 0.000 0.284 11 L C -1.053 175.712 176.870 -0.176 0.000 1.013 11 L CA -0.484 54.272 54.840 -0.140 0.000 0.824 11 L CB 1.732 43.752 42.059 -0.064 0.000 1.221 11 L HN 0.449 nan 8.230 nan 0.000 0.418 12 V N 6.518 126.279 119.914 -0.255 0.000 2.370 12 V HA 0.390 4.512 4.120 0.004 0.000 0.283 12 V C -0.036 175.969 176.094 -0.150 0.000 1.023 12 V CA -0.402 61.741 62.300 -0.262 0.000 0.857 12 V CB 1.769 33.349 31.823 -0.405 0.000 0.985 12 V HN 0.571 nan 8.190 nan 0.000 0.443 13 L N 7.223 128.373 121.223 -0.122 0.000 2.366 13 L HA 0.636 4.978 4.340 0.004 0.000 0.266 13 L C -0.667 176.167 176.870 -0.060 0.000 1.010 13 L CA 0.083 54.884 54.840 -0.066 0.000 0.879 13 L CB 0.879 42.911 42.059 -0.046 0.000 1.228 13 L HN 0.459 nan 8.230 nan 0.000 0.439 14 L N 3.047 124.249 121.223 -0.035 0.000 2.397 14 L HA 0.673 5.015 4.340 0.004 0.000 0.251 14 L C -2.589 174.268 176.870 -0.022 0.000 1.064 14 L CA -2.191 52.658 54.840 0.015 0.000 0.859 14 L CB 2.728 44.804 42.059 0.028 0.000 1.468 14 L HN 0.210 nan 8.230 nan 0.000 0.411 15 P HA 0.126 nan 4.420 nan 0.000 0.280 15 P C -0.432 176.835 177.300 -0.055 0.000 1.244 15 P CA -0.301 62.707 63.100 -0.153 0.000 0.784 15 P CB 1.083 32.498 31.700 -0.475 0.000 0.913 16 Q N 2.177 121.970 119.800 -0.012 0.000 2.123 16 Q HA -0.115 4.227 4.340 0.004 0.000 0.199 16 Q C 0.291 176.305 176.000 0.023 0.000 0.966 16 Q CA 1.265 57.073 55.803 0.009 0.000 0.845 16 Q CB -0.905 27.844 28.738 0.019 0.000 0.907 16 Q HN 0.435 nan 8.270 nan 0.000 0.439 17 D N 0.354 120.791 120.400 0.062 0.000 2.450 17 D HA -0.066 4.576 4.640 0.004 0.000 0.247 17 D C -0.564 175.787 176.300 0.085 0.000 1.162 17 D CA 0.271 54.328 54.000 0.095 0.000 0.879 17 D CB 0.733 41.643 40.800 0.183 0.000 1.163 17 D HN 0.138 nan 8.370 nan 0.000 0.472 18 D N 1.622 122.034 120.400 0.019 0.000 2.336 18 D HA -0.001 4.641 4.640 0.004 0.000 0.229 18 D C 1.520 177.786 176.300 -0.057 0.000 1.061 18 D CA 0.187 54.179 54.000 -0.014 0.000 0.875 18 D CB 0.305 41.095 40.800 -0.016 0.000 0.904 18 D HN 0.202 nan 8.370 nan 0.000 0.525 19 S N -0.155 115.486 115.700 -0.099 0.000 2.423 19 S HA -0.087 4.385 4.470 0.004 0.000 0.231 19 S C 0.284 174.661 174.600 -0.372 0.000 1.014 19 S CA 0.601 58.657 58.200 -0.241 0.000 0.965 19 S CB -0.092 62.896 63.200 -0.353 0.000 0.785 19 S HN 0.329 nan 8.310 nan 0.000 0.495 20 Y N 0.496 120.631 120.300 -0.275 0.000 2.299 20 Y HA 0.296 4.848 4.550 0.004 0.000 0.326 20 Y C 1.148 176.755 175.900 -0.488 0.000 1.164 20 Y CA -0.540 57.233 58.100 -0.544 0.000 1.234 20 Y CB 0.437 38.235 38.460 -1.102 0.000 1.219 20 Y HN -0.071 nan 8.280 nan 0.000 0.497 21 L N 2.090 123.168 121.223 -0.241 0.000 2.362 21 L HA -0.140 4.202 4.340 0.004 0.000 0.219 21 L C 0.735 177.626 176.870 0.035 0.000 1.134 21 L CA 0.977 55.829 54.840 0.021 0.000 0.807 21 L CB -0.308 41.939 42.059 0.313 0.000 0.927 21 L HN 0.699 nan 8.230 nan 0.000 0.447 22 F N -1.919 117.996 119.950 -0.060 0.000 2.772 22 F HA 0.363 4.893 4.527 0.004 0.000 0.302 22 F C 1.109 176.911 175.800 0.003 0.000 1.136 22 F CA -1.276 56.695 58.000 -0.048 0.000 1.322 22 F CB -1.182 37.600 39.000 -0.363 0.000 0.967 22 F HN -0.105 nan 8.300 nan 0.000 0.513 23 S N 0.261 115.860 115.700 -0.168 0.000 2.576 23 S HA 0.142 4.615 4.470 0.004 0.000 0.272 23 S C 1.229 175.827 174.600 -0.003 0.000 1.352 23 S CA -0.603 57.541 58.200 -0.092 0.000 1.021 23 S CB 0.880 64.043 63.200 -0.062 0.000 0.887 23 S HN 0.521 nan 8.310 nan 0.000 0.542 24 L N 1.116 122.336 121.223 -0.005 0.000 2.081 24 L HA -0.153 4.189 4.340 0.004 0.000 0.212 24 L C 2.910 179.761 176.870 -0.033 0.000 1.080 24 L CA 1.806 56.651 54.840 0.008 0.000 0.754 24 L CB -1.256 40.815 42.059 0.020 0.000 0.893 24 L HN 0.827 nan 8.230 nan 0.000 0.433 25 T N -1.069 113.463 114.554 -0.038 0.000 2.821 25 T HA -0.128 4.224 4.350 0.004 0.000 0.267 25 T C 2.033 176.719 174.700 -0.023 0.000 1.046 25 T CA 1.011 63.081 62.100 -0.051 0.000 1.139 25 T CB -0.088 68.757 68.868 -0.039 0.000 0.871 25 T HN 0.287 nan 8.240 nan 0.000 0.454 26 R N 0.192 120.697 120.500 0.009 0.000 2.115 26 R HA 0.048 4.390 4.340 0.004 0.000 0.226 26 R C 2.341 178.693 176.300 0.086 0.000 1.100 26 R CA 0.808 56.934 56.100 0.043 0.000 0.980 26 R CB -0.270 30.071 30.300 0.068 0.000 0.875 26 R HN 0.260 nan 8.270 nan 0.000 0.445 27 V N 0.414 120.393 119.914 0.109 0.000 2.500 27 V HA -0.101 4.021 4.120 0.004 0.000 0.243 27 V C 2.344 178.520 176.094 0.136 0.000 1.039 27 V CA 1.010 63.414 62.300 0.172 0.000 1.053 27 V CB -0.474 31.445 31.823 0.160 0.000 0.695 27 V HN 0.253 nan 8.190 nan 0.000 0.463 28 R N 0.793 121.329 120.500 0.059 0.000 2.165 28 R HA -0.253 4.089 4.340 0.004 0.000 0.254 28 R C -0.245 176.089 176.300 0.055 0.000 1.153 28 R CA 2.564 58.672 56.100 0.013 0.000 0.971 28 R CB -1.427 28.668 30.300 -0.341 0.000 0.878 28 R HN 0.406 nan 8.270 nan 0.000 0.449 29 P HA -0.106 nan 4.420 nan 0.000 0.215 29 P C 0.880 178.280 177.300 0.166 0.000 1.157 29 P CA 2.119 65.249 63.100 0.050 0.000 0.868 29 P CB -0.124 31.562 31.700 -0.022 0.000 0.788 30 A N -0.849 122.104 122.820 0.222 0.000 1.972 30 A HA -0.180 4.142 4.320 0.004 0.000 0.219 30 A C 2.209 180.078 177.584 0.476 0.000 1.169 30 A CA 1.394 53.732 52.037 0.503 0.000 0.635 30 A CB -1.607 17.754 19.000 0.602 0.000 0.810 30 A HN 0.113 nan 8.150 nan 0.000 0.446 31 I N -0.666 120.094 120.570 0.316 0.000 2.202 31 I HA -0.241 3.931 4.170 0.004 0.000 0.242 31 I C 2.482 178.708 176.117 0.182 0.000 1.091 31 I CA 1.577 63.014 61.300 0.228 0.000 1.368 31 I CB -0.500 37.631 38.000 0.219 0.000 1.058 31 I HN 0.426 nan 8.210 nan 0.000 0.410 32 E N 0.032 120.353 120.200 0.201 0.000 2.110 32 E HA -0.276 4.076 4.350 0.004 0.000 0.193 32 E C 2.065 178.760 176.600 0.158 0.000 0.988 32 E CA 1.403 57.890 56.400 0.145 0.000 0.804 32 E CB -0.210 29.558 29.700 0.115 0.000 0.745 32 E HN 0.507 nan 8.360 nan 0.000 0.458 33 Y N 1.032 121.421 120.300 0.149 0.000 2.145 33 Y HA -0.256 4.296 4.550 0.004 0.000 0.286 33 Y C 2.297 178.276 175.900 0.132 0.000 1.145 33 Y CA 1.564 59.785 58.100 0.201 0.000 1.148 33 Y CB -0.150 38.563 38.460 0.422 0.000 0.981 33 Y HN 0.010 nan 8.280 nan 0.000 0.507 34 A N -0.358 122.657 122.820 0.324 0.000 2.019 34 A HA -0.141 4.181 4.320 0.004 0.000 0.219 34 A C 1.892 179.400 177.584 -0.126 0.000 1.164 34 A CA 1.425 53.425 52.037 -0.062 0.000 0.644 34 A CB -0.829 17.902 19.000 -0.449 0.000 0.805 34 A HN 0.469 nan 8.150 nan 0.000 0.449 35 L N -0.450 120.702 121.223 -0.118 0.000 2.376 35 L HA 0.009 4.351 4.340 0.004 0.000 0.219 35 L C 2.388 179.172 176.870 -0.143 0.000 1.133 35 L CA 1.269 55.978 54.840 -0.218 0.000 0.816 35 L CB -0.880 41.075 42.059 -0.173 0.000 0.933 35 L HN 0.391 nan 8.230 nan 0.000 0.449 36 R N -0.936 119.496 120.500 -0.114 0.000 2.052 36 R HA -0.018 4.324 4.340 0.004 0.000 0.224 36 R C 2.153 178.392 176.300 -0.103 0.000 1.149 36 R CA 1.267 57.299 56.100 -0.113 0.000 0.962 36 R CB -0.629 29.567 30.300 -0.174 0.000 0.856 36 R HN 0.406 nan 8.270 nan 0.000 0.433 37 S N 0.474 116.102 115.700 -0.120 0.000 2.571 37 S HA -0.085 4.388 4.470 0.004 0.000 0.245 37 S C 1.750 176.330 174.600 -0.035 0.000 0.976 37 S CA 0.963 59.129 58.200 -0.057 0.000 0.954 37 S CB 0.023 63.227 63.200 0.007 0.000 0.756 37 S HN 0.175 nan 8.310 nan 0.000 0.535 38 V N 0.799 120.675 119.914 -0.064 0.000 3.048 38 V HA 0.238 4.360 4.120 0.004 0.000 0.241 38 V C 1.433 177.526 176.094 -0.002 0.000 1.129 38 V CA 0.491 62.758 62.300 -0.054 0.000 1.128 38 V CB 0.085 31.821 31.823 -0.145 0.000 0.849 38 V HN 0.448 nan 8.190 nan 0.000 0.475 39 E N 0.697 120.892 120.200 -0.010 0.000 2.403 39 E HA 0.270 4.622 4.350 0.004 0.000 0.187 39 E C 0.592 177.209 176.600 0.028 0.000 1.073 39 E CA 0.315 56.745 56.400 0.050 0.000 0.888 39 E CB 0.367 30.105 29.700 0.062 0.000 1.035 39 E HN 0.672 nan 8.360 nan 0.000 0.471 48 L N 0.472 121.757 121.223 0.104 0.000 2.323 48 L HA 0.565 4.907 4.340 0.004 0.000 0.265 48 L C -2.274 174.653 176.870 0.095 0.000 1.012 48 L CA -1.790 53.130 54.840 0.133 0.000 0.820 48 L CB 1.421 43.567 42.059 0.144 0.000 1.334 48 L HN -0.227 nan 8.230 nan 0.000 0.427 49 P HA 0.046 nan 4.420 nan 0.000 0.266 49 P C -2.484 174.845 177.300 0.048 0.000 1.193 49 P CA -0.608 62.521 63.100 0.049 0.000 0.770 49 P CB -0.225 31.492 31.700 0.028 0.000 0.836 50 P HA 0.019 nan 4.420 nan 0.000 0.268 50 P C 0.790 178.110 177.300 0.034 0.000 1.204 50 P CA 0.760 63.883 63.100 0.038 0.000 0.768 50 P CB 0.607 32.325 31.700 0.029 0.000 0.842 51 G N 2.204 111.029 108.800 0.041 0.000 2.279 51 G HA2 -0.217 3.745 3.960 0.004 0.000 0.223 51 G HA3 -0.217 3.745 3.960 0.004 0.000 0.223 51 G C 0.350 175.276 174.900 0.043 0.000 1.015 51 G CA 0.011 45.132 45.100 0.036 0.000 0.621 51 G HN 0.628 nan 8.290 nan 0.000 0.506 52 T N 3.683 118.266 114.554 0.048 0.000 2.709 52 T HA 0.342 4.694 4.350 0.004 0.000 0.269 52 T C 0.507 175.261 174.700 0.090 0.000 1.008 52 T CA 0.693 62.817 62.100 0.040 0.000 1.194 52 T CB 0.236 69.147 68.868 0.071 0.000 0.986 52 T HN 0.412 nan 8.240 nan 0.000 0.508 53 R N 2.176 122.690 120.500 0.023 0.000 2.854 53 R HA 0.565 4.907 4.340 0.004 0.000 0.271 53 R C -1.053 175.248 176.300 0.000 0.000 0.996 53 R CA -1.131 55.038 56.100 0.114 0.000 0.961 53 R CB 0.966 31.314 30.300 0.081 0.000 1.182 53 R HN 0.444 nan 8.270 nan 0.000 0.479 54 F N 1.058 121.026 119.950 0.030 0.000 2.427 54 F HA 0.341 4.870 4.527 0.003 0.000 0.348 54 F C 0.092 175.896 175.800 0.006 0.000 1.125 54 F CA -0.818 57.194 58.000 0.020 0.000 0.989 54 F CB 1.672 40.687 39.000 0.026 0.000 1.165 54 F HN 0.097 nan 8.300 nan 0.000 0.442 55 Q N 2.822 122.677 119.800 0.092 0.000 2.390 55 Q HA 0.509 4.851 4.340 0.004 0.000 0.249 55 Q C -0.836 175.178 176.000 0.022 0.000 0.996 55 Q CA -0.327 55.509 55.803 0.054 0.000 0.899 55 Q CB 1.574 30.317 28.738 0.009 0.000 1.216 55 Q HN 0.402 nan 8.270 nan 0.000 0.465 56 V N 1.707 121.632 119.914 0.019 0.000 2.370 56 V HA 0.754 4.876 4.120 0.004 0.000 0.283 56 V C -0.199 175.780 176.094 -0.192 0.000 1.023 56 V CA -0.984 61.231 62.300 -0.141 0.000 0.857 56 V CB 1.347 33.032 31.823 -0.230 0.000 0.985 56 V HN 0.758 nan 8.190 nan 0.000 0.443 57 A N 4.954 127.629 122.820 -0.242 0.000 2.260 57 A HA 0.740 5.062 4.320 0.004 0.000 0.314 57 A C -1.036 176.392 177.584 -0.259 0.000 1.257 57 A CA -0.362 51.596 52.037 -0.132 0.000 0.871 57 A CB 0.179 19.142 19.000 -0.063 0.000 1.166 57 A HN 0.745 nan 8.150 nan 0.000 0.522 58 Y N 1.629 121.919 120.300 -0.017 0.000 2.504 58 Y HA 0.456 5.008 4.550 0.004 0.000 0.339 58 Y C 0.471 176.357 175.900 -0.023 0.000 0.974 58 Y CA -0.156 57.925 58.100 -0.031 0.000 1.232 58 Y CB 0.957 39.398 38.460 -0.031 0.000 1.108 58 Y HN 0.752 nan 8.280 nan 0.000 0.509 59 E N 1.764 122.001 120.200 0.061 0.000 2.195 59 E HA 0.181 4.533 4.350 0.004 0.000 0.271 59 E C -1.264 175.356 176.600 0.033 0.000 0.923 59 E CA -0.868 55.560 56.400 0.047 0.000 0.790 59 E CB 0.934 30.648 29.700 0.025 0.000 1.155 59 E HN 0.450 nan 8.360 nan 0.000 0.402 60 D N 1.392 121.813 120.400 0.035 0.000 2.401 60 D HA 0.004 4.646 4.640 0.004 0.000 0.254 60 D C 0.632 176.934 176.300 0.004 0.000 1.192 60 D CA 0.453 54.464 54.000 0.018 0.000 0.885 60 D CB 0.846 41.663 40.800 0.027 0.000 1.147 60 D HN 0.352 nan 8.370 nan 0.000 0.478 61 S N 2.780 118.466 115.700 -0.023 0.000 2.458 61 S HA -0.041 4.431 4.470 0.004 0.000 0.223 61 S C 1.007 175.577 174.600 -0.049 0.000 1.019 61 S CA 0.614 58.791 58.200 -0.040 0.000 0.937 61 S CB -0.062 63.107 63.200 -0.051 0.000 0.788 61 S HN 0.634 nan 8.310 nan 0.000 0.511 62 D N -0.312 120.056 120.400 -0.054 0.000 3.012 62 D HA -0.245 4.397 4.640 0.004 0.000 0.222 62 D C 0.390 176.655 176.300 -0.057 0.000 1.167 62 D CA 0.766 54.746 54.000 -0.033 0.000 0.854 62 D CB -2.430 38.378 40.800 0.012 0.000 1.107 62 D HN 0.888 nan 8.370 nan 0.000 0.421 63 c N -1.931 116.592 118.600 -0.128 0.000 4.165 63 c HA 0.055 4.627 4.570 0.004 0.000 0.299 63 c C 1.135 175.227 174.090 0.004 0.000 1.445 63 c CA 1.645 57.917 56.329 -0.096 0.000 2.029 63 c CB -1.893 40.504 42.510 -0.188 0.000 1.288 63 c HN 1.061 nan 8.230 nan 0.000 0.752 64 G N -0.061 108.725 108.800 -0.024 0.000 2.604 64 G HA2 0.366 4.328 3.960 0.004 0.000 0.242 64 G HA3 0.366 4.328 3.960 0.004 0.000 0.242 64 G C 0.335 175.157 174.900 -0.130 0.000 1.208 64 G CA 0.410 45.492 45.100 -0.029 0.000 0.912 64 G HN 0.185 nan 8.290 nan 0.000 0.502 65 N N -0.204 118.363 118.700 -0.221 0.000 2.258 65 N HA -0.110 4.633 4.740 0.004 0.000 0.187 65 N C 1.983 176.989 175.510 -0.840 0.000 1.012 65 N CA 1.028 53.737 53.050 -0.567 0.000 0.870 65 N CB -0.222 37.880 38.487 -0.642 0.000 0.977 65 N HN 0.436 nan 8.380 nan 0.000 0.434 66 R N 1.029 121.306 120.500 -0.370 0.000 2.105 66 R HA -0.046 4.296 4.340 0.004 0.000 0.239 66 R C 1.988 178.224 176.300 -0.107 0.000 1.135 66 R CA 1.423 57.447 56.100 -0.127 0.000 0.967 66 R CB -0.526 29.782 30.300 0.012 0.000 0.861 66 R HN 0.224 nan 8.270 nan 0.000 0.442 67 A N 0.557 123.298 122.820 -0.130 0.000 1.873 67 A HA -0.202 4.120 4.320 0.004 0.000 0.218 67 A C 2.052 179.597 177.584 -0.065 0.000 1.193 67 A CA 1.754 53.747 52.037 -0.074 0.000 0.629 67 A CB -0.816 18.140 19.000 -0.073 0.000 0.826 67 A HN 0.408 nan 8.150 nan 0.000 0.447 68 L N -1.108 120.022 121.223 -0.154 0.000 2.027 68 L HA -0.030 4.312 4.340 0.004 0.000 0.206 68 L C 2.305 179.214 176.870 0.065 0.000 1.074 68 L CA 1.776 56.562 54.840 -0.090 0.000 0.745 68 L CB -0.714 41.244 42.059 -0.168 0.000 0.898 68 L HN 0.454 nan 8.230 nan 0.000 0.433 69 F N -0.596 119.375 119.950 0.034 0.000 2.069 69 F HA -0.272 4.257 4.527 0.003 0.000 0.298 69 F C 2.536 178.364 175.800 0.045 0.000 1.113 69 F CA 1.079 59.101 58.000 0.037 0.000 1.214 69 F CB -0.634 38.384 39.000 0.029 0.000 0.978 69 F HN 0.089 nan 8.300 nan 0.000 0.474 70 S N 0.565 116.403 115.700 0.230 0.000 2.368 70 S HA -0.153 4.319 4.470 0.004 0.000 0.225 70 S C 2.006 176.681 174.600 0.126 0.000 1.030 70 S CA 0.745 59.031 58.200 0.144 0.000 0.999 70 S CB -0.486 62.773 63.200 0.097 0.000 0.844 70 S HN 0.295 nan 8.310 nan 0.000 0.459 71 L N 1.491 122.790 121.223 0.126 0.000 2.017 71 L HA -0.109 4.233 4.340 0.004 0.000 0.208 71 L C 2.136 179.140 176.870 0.222 0.000 1.073 71 L CA 1.455 56.389 54.840 0.157 0.000 0.745 71 L CB -0.389 41.763 42.059 0.154 0.000 0.894 71 L HN 0.207 nan 8.230 nan 0.000 0.432 72 V N -0.183 119.869 119.914 0.230 0.000 2.358 72 V HA -0.257 3.865 4.120 0.004 0.000 0.246 72 V C 2.083 178.284 176.094 0.180 0.000 1.047 72 V CA 1.836 64.293 62.300 0.261 0.000 1.035 72 V CB -0.587 31.376 31.823 0.234 0.000 0.658 72 V HN 0.448 nan 8.190 nan 0.000 0.452 73 D N -0.332 120.155 120.400 0.145 0.000 2.178 73 D HA -0.137 4.505 4.640 0.004 0.000 0.202 73 D C 2.265 178.606 176.300 0.067 0.000 0.974 73 D CA 0.999 55.053 54.000 0.091 0.000 0.841 73 D CB -0.180 40.666 40.800 0.077 0.000 0.953 73 D HN 0.344 nan 8.370 nan 0.000 0.478 74 R N 0.466 121.010 120.500 0.074 0.000 2.066 74 R HA -0.072 4.270 4.340 0.004 0.000 0.232 74 R C 2.026 178.334 176.300 0.013 0.000 1.131 74 R CA 0.921 57.046 56.100 0.041 0.000 0.955 74 R CB -0.168 30.159 30.300 0.044 0.000 0.851 74 R HN -0.022 nan 8.270 nan 0.000 0.432 75 V N 0.842 120.768 119.914 0.019 0.000 2.515 75 V HA -0.136 3.986 4.120 0.004 0.000 0.250 75 V C 2.290 178.354 176.094 -0.050 0.000 1.058 75 V CA 1.760 64.018 62.300 -0.071 0.000 1.064 75 V CB -0.247 31.463 31.823 -0.189 0.000 0.675 75 V HN 0.539 nan 8.190 nan 0.000 0.461 76 A N -0.264 122.564 122.820 0.014 0.000 1.935 76 A HA 0.135 4.457 4.320 0.004 0.000 0.214 76 A C 2.377 179.962 177.584 0.001 0.000 1.178 76 A CA 1.479 53.525 52.037 0.015 0.000 0.640 76 A CB -0.552 18.476 19.000 0.047 0.000 0.825 76 A HN 0.492 nan 8.150 nan 0.000 0.447 77 A N 0.426 123.249 122.820 0.005 0.000 1.828 77 A HA 0.325 4.647 4.320 0.004 0.000 0.215 77 A C 1.705 179.281 177.584 -0.012 0.000 1.203 77 A CA 1.366 53.403 52.037 -0.001 0.000 0.614 77 A CB -1.154 17.849 19.000 0.005 0.000 0.844 77 A HN 1.199 nan 8.150 nan 0.000 0.445 78 A N 0.605 123.413 122.820 -0.020 0.000 2.671 78 A HA 0.503 4.825 4.320 0.004 0.000 0.306 78 A C 0.793 178.349 177.584 -0.045 0.000 1.473 78 A CA -0.348 51.671 52.037 -0.029 0.000 1.155 78 A CB -0.446 18.535 19.000 -0.031 0.000 1.123 78 A HN 0.504 nan 8.150 nan 0.000 0.545 79 R N 1.097 121.573 120.500 -0.040 0.000 3.815 79 R HA -0.263 4.079 4.340 0.004 0.000 0.470 79 R C 0.909 177.168 176.300 -0.068 0.000 0.241 79 R CA 1.618 57.688 56.100 -0.050 0.000 1.481 79 R CB -1.685 28.581 30.300 -0.057 0.000 0.988 79 R HN 1.378 nan 8.270 nan 0.000 0.570 80 G N -0.121 108.620 108.800 -0.098 0.000 4.100 80 G HA2 0.534 4.496 3.960 0.004 0.000 0.294 80 G HA3 0.534 4.496 3.960 0.004 0.000 0.294 80 G C -0.257 174.512 174.900 -0.218 0.000 1.040 80 G CA 0.421 45.431 45.100 -0.150 0.000 0.829 80 G HN 0.713 nan 8.290 nan 0.000 0.505 81 A N 1.661 124.379 122.820 -0.171 0.000 2.362 81 A HA 0.606 4.928 4.320 0.004 0.000 0.276 81 A C 0.298 177.755 177.584 -0.211 0.000 1.153 81 A CA -0.285 51.648 52.037 -0.173 0.000 0.813 81 A CB 0.549 19.482 19.000 -0.111 0.000 1.081 81 A HN 0.181 nan 8.150 nan 0.000 0.507 82 K N 3.854 124.104 120.400 -0.250 0.000 2.110 82 K HA 0.473 4.795 4.320 0.004 0.000 0.263 82 K C -2.668 173.864 176.600 -0.113 0.000 0.975 82 K CA -1.978 54.168 56.287 -0.236 0.000 0.895 82 K CB 0.794 33.106 32.500 -0.312 0.000 1.060 82 K HN 0.512 nan 8.250 nan 0.000 0.448 83 P HA 0.070 nan 4.420 nan 0.000 0.273 83 P C -0.195 177.078 177.300 -0.046 0.000 1.250 83 P CA -0.145 62.924 63.100 -0.051 0.000 0.793 83 P CB 0.761 32.439 31.700 -0.036 0.000 1.011 84 D N -0.725 119.637 120.400 -0.063 0.000 2.183 84 D HA 0.083 4.725 4.640 0.004 0.000 0.205 84 D C 0.569 176.816 176.300 -0.088 0.000 0.962 84 D CA 1.051 55.018 54.000 -0.055 0.000 0.849 84 D CB 0.386 41.148 40.800 -0.064 0.000 0.978 84 D HN 0.187 nan 8.370 nan 0.000 0.488 85 L N 0.716 121.845 121.223 -0.157 0.000 2.409 85 L HA 0.462 4.804 4.340 0.004 0.000 0.262 85 L C -1.514 175.278 176.870 -0.129 0.000 0.992 85 L CA -0.614 54.089 54.840 -0.229 0.000 0.817 85 L CB 2.708 44.455 42.059 -0.519 0.000 1.350 85 L HN -0.243 nan 8.230 nan 0.000 0.411 86 I N 4.245 124.767 120.570 -0.079 0.000 2.466 86 I HA 0.311 4.483 4.170 0.004 0.000 0.289 86 I C -1.226 174.874 176.117 -0.028 0.000 1.026 86 I CA -0.719 60.554 61.300 -0.045 0.000 1.078 86 I CB 2.151 40.156 38.000 0.008 0.000 1.249 86 I HN 0.290 nan 8.210 nan 0.000 0.429 87 L N 5.708 126.900 121.223 -0.052 0.000 2.298 87 L HA 0.808 5.150 4.340 0.004 0.000 0.284 87 L C 0.455 177.310 176.870 -0.025 0.000 1.013 87 L CA 0.156 54.997 54.840 0.002 0.000 0.824 87 L CB 0.663 42.648 42.059 -0.122 0.000 1.221 87 L HN 0.860 nan 8.230 nan 0.000 0.418 88 G N 4.889 113.780 108.800 0.152 0.000 2.660 88 G HA2 -0.124 3.838 3.960 0.004 0.000 0.247 88 G HA3 -0.124 3.838 3.960 0.004 0.000 0.247 88 G C -3.003 171.888 174.900 -0.014 0.000 1.328 88 G CA -1.112 44.047 45.100 0.097 0.000 0.884 88 G HN 0.395 nan 8.290 nan 0.000 0.531 89 P HA 0.411 nan 4.420 nan 0.000 0.273 89 P C 0.988 178.203 177.300 -0.142 0.000 1.250 89 P CA -0.201 62.852 63.100 -0.077 0.000 0.793 89 P CB 0.890 32.540 31.700 -0.084 0.000 1.011 90 V N -0.447 119.316 119.914 -0.253 0.000 2.581 90 V HA -0.048 4.075 4.120 0.004 0.000 0.240 90 V C 0.877 176.690 176.094 -0.469 0.000 1.054 90 V CA 0.971 62.956 62.300 -0.524 0.000 1.076 90 V CB -0.130 30.887 31.823 -1.343 0.000 0.748 90 V HN 0.578 nan 8.190 nan 0.000 0.474 91 c N 2.353 120.747 118.600 -0.344 0.000 2.596 91 c HA 0.008 4.580 4.570 0.004 0.000 0.414 91 c C 2.161 176.185 174.090 -0.109 0.000 1.396 91 c CA -0.405 55.843 56.329 -0.136 0.000 1.698 91 c CB -0.224 42.287 42.510 0.002 0.000 2.572 91 c HN 0.535 nan 8.230 nan 0.000 0.604 92 E N 2.037 122.165 120.200 -0.121 0.000 2.033 92 E HA -0.201 4.151 4.350 0.004 0.000 0.199 92 E C 1.516 178.047 176.600 -0.115 0.000 1.011 92 E CA 1.910 58.177 56.400 -0.222 0.000 0.815 92 E CB -0.383 28.876 29.700 -0.734 0.000 0.755 92 E HN 0.881 nan 8.360 nan 0.000 0.451 93 Y N 0.432 120.758 120.300 0.044 0.000 2.574 93 Y HA -0.001 4.551 4.550 0.003 0.000 0.294 93 Y C 2.216 178.135 175.900 0.031 0.000 1.142 93 Y CA 0.690 58.830 58.100 0.065 0.000 1.314 93 Y CB -0.383 38.137 38.460 0.099 0.000 0.991 93 Y HN 0.069 nan 8.280 nan 0.000 0.555 94 A N -0.824 122.074 122.820 0.129 0.000 1.997 94 A HA 0.231 4.553 4.320 0.004 0.000 0.212 94 A C 2.330 179.921 177.584 0.011 0.000 1.178 94 A CA 0.929 52.989 52.037 0.038 0.000 0.698 94 A CB -0.732 18.263 19.000 -0.008 0.000 0.842 94 A HN 0.286 nan 8.150 nan 0.000 0.458 95 A N 0.153 122.969 122.820 -0.006 0.000 1.897 95 A HA 0.290 4.612 4.320 0.004 0.000 0.215 95 A C 2.454 180.082 177.584 0.074 0.000 1.181 95 A CA 1.656 53.653 52.037 -0.067 0.000 0.620 95 A CB -1.006 17.817 19.000 -0.295 0.000 0.821 95 A HN 0.984 nan 8.150 nan 0.000 0.443 96 A N 0.574 123.572 122.820 0.296 0.000 1.884 96 A HA -0.150 4.172 4.320 0.004 0.000 0.219 96 A C 0.216 177.981 177.584 0.303 0.000 1.197 96 A CA 2.271 54.579 52.037 0.451 0.000 0.637 96 A CB -1.806 17.375 19.000 0.303 0.000 0.827 96 A HN 0.452 nan 8.150 nan 0.000 0.450 97 P HA -0.040 nan 4.420 nan 0.000 0.219 97 P C 1.538 178.845 177.300 0.012 0.000 1.150 97 P CA 1.017 64.151 63.100 0.057 0.000 0.814 97 P CB -0.010 31.694 31.700 0.007 0.000 0.787 98 V N 0.017 119.943 119.914 0.020 0.000 2.379 98 V HA -0.172 3.951 4.120 0.004 0.000 0.245 98 V C 2.414 178.519 176.094 0.019 0.000 1.044 98 V CA 2.038 64.334 62.300 -0.007 0.000 1.036 98 V CB -1.645 30.173 31.823 -0.008 0.000 0.664 98 V HN 0.073 nan 8.190 nan 0.000 0.453 99 A N 0.278 123.151 122.820 0.089 0.000 1.908 99 A HA -0.243 4.079 4.320 0.004 0.000 0.218 99 A C 2.369 180.055 177.584 0.170 0.000 1.181 99 A CA 1.950 54.089 52.037 0.170 0.000 0.627 99 A CB -0.484 18.695 19.000 0.297 0.000 0.818 99 A HN 0.507 nan 8.150 nan 0.000 0.445 100 R N -0.694 119.895 120.500 0.147 0.000 2.073 100 R HA -0.042 4.300 4.340 0.004 0.000 0.234 100 R C 2.124 178.348 176.300 -0.125 0.000 1.134 100 R CA 1.527 57.622 56.100 -0.009 0.000 0.952 100 R CB -0.534 29.737 30.300 -0.048 0.000 0.850 100 R HN 0.494 nan 8.270 nan 0.000 0.433 101 L N 0.116 121.211 121.223 -0.212 0.000 2.046 101 L HA -0.162 4.180 4.340 0.004 0.000 0.208 101 L C 2.652 179.305 176.870 -0.361 0.000 1.077 101 L CA 1.135 55.683 54.840 -0.488 0.000 0.747 101 L CB -0.521 41.140 42.059 -0.664 0.000 0.896 101 L HN 0.294 nan 8.230 nan 0.000 0.432 102 A N -0.952 121.799 122.820 -0.115 0.000 1.908 102 A HA -0.262 4.060 4.320 0.004 0.000 0.218 102 A C 2.520 180.039 177.584 -0.108 0.000 1.181 102 A CA 2.116 54.160 52.037 0.011 0.000 0.627 102 A CB -0.760 18.287 19.000 0.079 0.000 0.818 102 A HN 0.401 nan 8.150 nan 0.000 0.445 103 S N -1.440 114.187 115.700 -0.122 0.000 2.399 103 S HA -0.235 4.237 4.470 0.004 0.000 0.231 103 S C 1.956 176.397 174.600 -0.265 0.000 1.022 103 S CA 1.761 59.793 58.200 -0.281 0.000 0.983 103 S CB -0.491 62.710 63.200 0.003 0.000 0.803 103 S HN 0.808 nan 8.310 nan 0.000 0.480 104 H N -0.759 118.162 119.070 -0.248 0.000 2.363 104 H HA 0.053 4.611 4.556 0.003 0.000 0.301 104 H C 1.093 176.419 175.328 -0.004 0.000 1.074 104 H CA 1.829 57.767 56.048 -0.183 0.000 1.354 104 H CB -0.227 29.338 29.762 -0.328 0.000 1.397 104 H HN 0.464 nan 8.280 nan 0.000 0.516 105 W N 1.178 122.388 121.300 -0.151 0.000 3.353 105 W HA 0.217 4.880 4.660 0.004 0.000 0.304 105 W C 0.277 176.684 176.519 -0.187 0.000 1.273 105 W CA 0.530 57.771 57.345 -0.174 0.000 1.773 105 W CB -0.912 28.517 29.460 -0.051 0.000 1.095 105 W HN 0.360 nan 8.180 nan 0.000 0.676 106 D N 0.673 120.994 120.400 -0.131 0.000 2.708 106 D HA -0.202 4.440 4.640 0.004 0.000 0.236 106 D C -0.595 175.733 176.300 0.047 0.000 1.146 106 D CA 0.669 54.554 54.000 -0.192 0.000 0.662 106 D CB -1.166 39.644 40.800 0.017 0.000 1.059 106 D HN 0.075 nan 8.370 nan 0.000 0.428 107 L N 0.154 121.412 121.223 0.058 0.000 2.317 107 L HA 0.596 4.938 4.340 0.004 0.000 0.281 107 L C -1.865 175.145 176.870 0.232 0.000 1.024 107 L CA -2.029 52.907 54.840 0.161 0.000 0.810 107 L CB 1.779 43.938 42.059 0.167 0.000 1.240 107 L HN -0.063 nan 8.230 nan 0.000 0.427 108 P HA 0.149 nan 4.420 nan 0.000 0.281 108 P C -1.144 176.234 177.300 0.130 0.000 1.252 108 P CA -0.362 62.855 63.100 0.195 0.000 0.778 108 P CB 1.438 33.252 31.700 0.189 0.000 0.895 109 M N 4.436 124.123 119.600 0.145 0.000 2.190 109 M HA 0.412 4.894 4.480 0.004 0.000 0.312 109 M C -1.884 174.467 176.300 0.085 0.000 0.990 109 M CA -0.967 54.389 55.300 0.094 0.000 0.927 109 M CB 1.000 33.651 32.600 0.086 0.000 1.571 109 M HN 0.111 nan 8.290 nan 0.000 0.427 110 L N 3.474 124.742 121.223 0.074 0.000 2.362 110 L HA 0.693 5.036 4.340 0.004 0.000 0.275 110 L C -0.571 176.354 176.870 0.091 0.000 0.998 110 L CA -0.044 54.842 54.840 0.077 0.000 0.820 110 L CB 2.155 44.280 42.059 0.109 0.000 1.270 110 L HN 0.734 nan 8.230 nan 0.000 0.415 111 S N 1.108 116.797 115.700 -0.019 0.000 2.569 111 S HA 0.806 5.279 4.470 0.004 0.000 0.280 111 S C 0.225 174.631 174.600 -0.323 0.000 1.111 111 S CA 0.093 58.251 58.200 -0.071 0.000 0.887 111 S CB 1.815 64.937 63.200 -0.130 0.000 1.095 111 S HN 0.677 nan 8.310 nan 0.000 0.476 112 A N 2.284 124.721 122.820 -0.639 0.000 2.345 112 A HA 0.615 4.937 4.320 0.004 0.000 0.225 112 A C 0.932 178.331 177.584 -0.309 0.000 1.243 112 A CA 0.628 52.300 52.037 -0.609 0.000 0.875 112 A CB -0.704 17.717 19.000 -0.965 0.000 0.929 112 A HN 0.988 nan 8.150 nan 0.000 0.502 113 G N -2.519 106.103 108.800 -0.296 0.000 3.340 113 G HA2 0.514 4.476 3.960 0.004 0.000 0.176 113 G HA3 0.514 4.476 3.960 0.004 0.000 0.176 113 G C 0.559 175.232 174.900 -0.378 0.000 1.103 113 G CA 0.058 44.983 45.100 -0.292 0.000 0.779 113 G HN 1.432 nan 8.290 nan 0.000 0.673 114 A N -1.164 121.396 122.820 -0.434 0.000 2.560 114 A HA -0.115 4.207 4.320 0.004 0.000 0.299 114 A C 1.247 178.579 177.584 -0.419 0.000 1.484 114 A CA 0.986 52.649 52.037 -0.623 0.000 0.749 114 A CB -1.465 16.864 19.000 -1.117 0.000 1.072 114 A HN 0.830 nan 8.150 nan 0.000 0.426 115 L N -0.732 120.283 121.223 -0.347 0.000 2.478 115 L HA 0.271 4.613 4.340 0.004 0.000 0.223 115 L C 1.974 178.689 176.870 -0.259 0.000 1.140 115 L CA 1.384 55.951 54.840 -0.456 0.000 0.842 115 L CB -1.384 40.080 42.059 -0.992 0.000 0.953 115 L HN 0.848 nan 8.230 nan 0.000 0.452 116 A N -0.583 122.194 122.820 -0.072 0.000 2.475 116 A HA 0.312 4.635 4.320 0.004 0.000 0.239 116 A C 1.707 179.299 177.584 0.014 0.000 1.087 116 A CA 0.626 52.650 52.037 -0.020 0.000 0.779 116 A CB 0.094 18.781 19.000 -0.522 0.000 1.036 116 A HN 0.340 nan 8.150 nan 0.000 0.506 117 A N 0.766 123.611 122.820 0.042 0.000 2.015 117 A HA 0.177 4.499 4.320 0.004 0.000 0.219 117 A C 2.097 179.685 177.584 0.008 0.000 1.163 117 A CA 1.857 53.910 52.037 0.027 0.000 0.646 117 A CB -0.988 18.043 19.000 0.052 0.000 0.806 117 A HN 1.427 nan 8.150 nan 0.000 0.448 118 G N -1.519 107.218 108.800 -0.105 0.000 2.484 118 G HA2 -0.076 3.886 3.960 0.004 0.000 0.218 118 G HA3 -0.076 3.886 3.960 0.004 0.000 0.218 118 G C 1.105 175.914 174.900 -0.152 0.000 1.130 118 G CA 0.601 45.639 45.100 -0.103 0.000 0.784 118 G HN 0.514 nan 8.290 nan 0.000 0.543 119 F N 0.288 120.109 119.950 -0.214 0.000 2.802 119 F HA 0.121 4.651 4.527 0.004 0.000 0.300 119 F C 2.598 178.306 175.800 -0.153 0.000 1.168 119 F CA 0.466 58.233 58.000 -0.389 0.000 1.433 119 F CB 0.224 38.927 39.000 -0.495 0.000 1.115 119 F HN 0.184 nan 8.300 nan 0.000 0.582 120 Q N 0.226 120.023 119.800 -0.005 0.000 2.119 120 Q HA -0.155 4.187 4.340 0.004 0.000 0.201 120 Q C -0.081 175.769 176.000 -0.251 0.000 0.972 120 Q CA 1.070 56.754 55.803 -0.199 0.000 0.847 120 Q CB -0.033 28.497 28.738 -0.346 0.000 0.903 120 Q HN 0.409 nan 8.270 nan 0.000 0.433 121 H N 0.444 119.586 119.070 0.121 0.000 2.911 121 H HA 0.156 4.715 4.556 0.005 0.000 0.273 121 H C -0.335 175.133 175.328 0.233 0.000 1.157 121 H CA 0.088 56.222 56.048 0.144 0.000 1.402 121 H CB 0.657 30.491 29.762 0.120 0.000 1.463 121 H HN 0.074 nan 8.280 nan 0.000 0.475 122 K N 2.135 122.685 120.400 0.251 0.000 2.455 122 K HA 0.034 4.357 4.320 0.004 0.000 0.206 122 K C 0.266 177.025 176.600 0.265 0.000 1.027 122 K CA -0.063 56.410 56.287 0.310 0.000 1.113 122 K CB 0.753 33.462 32.500 0.348 0.000 0.850 122 K HN 0.519 nan 8.250 nan 0.000 0.503 123 D N 0.752 121.273 120.400 0.202 0.000 2.178 123 D HA -0.109 4.533 4.640 0.004 0.000 0.202 123 D C 1.466 177.835 176.300 0.114 0.000 0.974 123 D CA 1.295 55.385 54.000 0.149 0.000 0.841 123 D CB 0.486 41.359 40.800 0.121 0.000 0.953 123 D HN 0.096 nan 8.370 nan 0.000 0.478 124 S N -0.680 115.074 115.700 0.090 0.000 3.517 124 S HA -0.024 4.448 4.470 0.004 0.000 0.173 124 S C 1.577 176.178 174.600 0.002 0.000 0.785 124 S CA 0.259 58.483 58.200 0.040 0.000 0.932 124 S CB -0.105 63.093 63.200 -0.003 0.000 1.213 124 S HN 0.158 nan 8.310 nan 0.000 0.772 125 E N 0.230 120.343 120.200 -0.144 0.000 2.085 125 E HA -0.195 4.157 4.350 0.004 0.000 0.194 125 E C 0.677 177.152 176.600 -0.210 0.000 0.994 125 E CA 1.594 57.818 56.400 -0.293 0.000 0.801 125 E CB -0.550 28.794 29.700 -0.594 0.000 0.743 125 E HN 0.785 nan 8.360 nan 0.000 0.453 126 Y N 1.856 122.260 120.300 0.175 0.000 2.645 126 Y HA 0.187 4.740 4.550 0.004 0.000 0.307 126 Y C 2.104 178.159 175.900 0.257 0.000 1.151 126 Y CA -0.201 58.031 58.100 0.220 0.000 1.291 126 Y CB 0.394 39.018 38.460 0.273 0.000 1.135 126 Y HN 0.163 nan 8.280 nan 0.000 0.523 127 S N -1.103 114.811 115.700 0.357 0.000 2.399 127 S HA -0.232 4.240 4.470 0.004 0.000 0.231 127 S C 0.822 175.621 174.600 0.331 0.000 1.022 127 S CA 1.322 59.738 58.200 0.360 0.000 0.983 127 S CB -0.425 62.949 63.200 0.290 0.000 0.803 127 S HN 0.509 nan 8.310 nan 0.000 0.480 128 H N 0.631 119.810 119.070 0.181 0.000 2.568 128 H HA 0.587 5.145 4.556 0.003 0.000 0.302 128 H C -0.536 174.904 175.328 0.186 0.000 1.065 128 H CA -0.557 55.575 56.048 0.141 0.000 1.140 128 H CB -0.089 29.728 29.762 0.091 0.000 1.474 128 H HN 0.315 nan 8.280 nan 0.000 0.545 129 L N 1.505 122.933 121.223 0.341 0.000 2.313 129 L HA 0.472 4.814 4.340 0.004 0.000 0.283 129 L C -0.123 176.885 176.870 0.230 0.000 1.013 129 L CA -0.508 54.461 54.840 0.215 0.000 0.816 129 L CB 1.362 43.486 42.059 0.108 0.000 1.236 129 L HN 0.147 nan 8.230 nan 0.000 0.419 130 T N 2.296 116.946 114.554 0.161 0.000 2.840 130 T HA 0.600 4.952 4.350 0.004 0.000 0.287 130 T C -0.220 174.458 174.700 -0.036 0.000 0.991 130 T CA -0.786 61.380 62.100 0.110 0.000 0.964 130 T CB 0.911 69.944 68.868 0.274 0.000 0.954 130 T HN 0.680 nan 8.240 nan 0.000 0.438 131 R N 2.731 123.148 120.500 -0.139 0.000 2.207 131 R HA 0.420 4.762 4.340 0.004 0.000 0.334 131 R C 1.419 177.630 176.300 -0.148 0.000 1.013 131 R CA -0.628 55.363 56.100 -0.181 0.000 0.858 131 R CB 1.465 31.622 30.300 -0.239 0.000 1.094 131 R HN 0.714 nan 8.270 nan 0.000 0.457 132 V N -0.235 119.598 119.914 -0.135 0.000 3.541 132 V HA 0.283 4.406 4.120 0.004 0.000 0.267 132 V C 0.645 176.658 176.094 -0.135 0.000 1.213 132 V CA 0.391 62.640 62.300 -0.086 0.000 1.149 132 V CB -0.005 31.793 31.823 -0.042 0.000 0.822 132 V HN 0.614 nan 8.190 nan 0.000 0.462 133 A N 0.547 123.250 122.820 -0.195 0.000 2.330 133 A HA 0.877 5.199 4.320 0.004 0.000 0.329 133 A C -2.928 174.559 177.584 -0.162 0.000 1.135 133 A CA -2.199 49.715 52.037 -0.205 0.000 0.817 133 A CB 0.816 19.644 19.000 -0.287 0.000 1.269 133 A HN 0.269 nan 8.150 nan 0.000 0.469 134 P HA 0.297 nan 4.420 nan 0.000 0.267 134 P C -0.233 177.045 177.300 -0.037 0.000 1.209 134 P CA 0.394 63.463 63.100 -0.051 0.000 0.763 134 P CB 0.760 32.428 31.700 -0.054 0.000 0.816 135 A N 3.403 126.188 122.820 -0.058 0.000 2.332 135 A HA 0.158 4.480 4.320 0.004 0.000 0.258 135 A C 0.698 178.292 177.584 0.015 0.000 1.087 135 A CA -0.192 51.771 52.037 -0.124 0.000 0.802 135 A CB -0.274 18.655 19.000 -0.118 0.000 1.042 135 A HN 0.642 nan 8.150 nan 0.000 0.489 136 Y N 0.788 121.119 120.300 0.051 0.000 2.384 136 Y HA -0.219 4.333 4.550 0.003 0.000 0.289 136 Y C 2.478 178.349 175.900 -0.047 0.000 1.152 136 Y CA 0.834 58.943 58.100 0.015 0.000 1.258 136 Y CB -0.138 38.324 38.460 0.003 0.000 0.979 136 Y HN 0.721 nan 8.280 nan 0.000 0.549 137 A N 0.288 123.168 122.820 0.100 0.000 1.929 137 A HA -0.122 4.200 4.320 0.004 0.000 0.216 137 A C 2.133 179.725 177.584 0.014 0.000 1.176 137 A CA 0.992 53.041 52.037 0.021 0.000 0.628 137 A CB -0.199 18.799 19.000 -0.004 0.000 0.816 137 A HN 0.125 nan 8.150 nan 0.000 0.444 138 K N -0.464 119.981 120.400 0.075 0.000 2.147 138 K HA -0.081 4.241 4.320 0.004 0.000 0.205 138 K C 1.893 178.515 176.600 0.036 0.000 1.049 138 K CA 1.153 57.538 56.287 0.165 0.000 0.936 138 K CB -0.528 32.151 32.500 0.298 0.000 0.722 138 K HN 0.531 nan 8.250 nan 0.000 0.446 139 M N 0.406 119.943 119.600 -0.106 0.000 2.254 139 M HA -0.061 4.421 4.480 0.004 0.000 0.265 139 M C 1.888 177.882 176.300 -0.510 0.000 1.066 139 M CA 1.457 56.346 55.300 -0.685 0.000 1.123 139 M CB -0.695 31.703 32.600 -0.337 0.000 1.388 139 M HN 0.144 nan 8.290 nan 0.000 0.425 140 G N 0.073 108.710 108.800 -0.271 0.000 2.402 140 G HA2 -0.209 3.753 3.960 0.004 0.000 0.216 140 G HA3 -0.209 3.753 3.960 0.004 0.000 0.216 140 G C 1.283 176.068 174.900 -0.192 0.000 1.162 140 G CA 0.620 45.573 45.100 -0.246 0.000 0.777 140 G HN 0.589 nan 8.290 nan 0.000 0.539 141 E N -0.428 119.678 120.200 -0.157 0.000 2.204 141 E HA -0.080 4.272 4.350 0.004 0.000 0.195 141 E C 2.319 178.676 176.600 -0.405 0.000 0.990 141 E CA 0.504 56.822 56.400 -0.137 0.000 0.821 141 E CB -0.125 29.585 29.700 0.015 0.000 0.750 141 E HN 0.341 nan 8.360 nan 0.000 0.477 142 M N 0.318 119.557 119.600 -0.600 0.000 2.123 142 M HA -0.123 4.359 4.480 0.004 0.000 0.263 142 M C 1.906 177.857 176.300 -0.582 0.000 1.069 142 M CA 1.453 56.170 55.300 -0.972 0.000 1.133 142 M CB -0.123 31.978 32.600 -0.832 0.000 1.356 142 M HN 0.136 nan 8.290 nan 0.000 0.415 143 M N 0.279 119.644 119.600 -0.390 0.000 2.086 143 M HA -0.197 4.285 4.480 0.004 0.000 0.261 143 M C 2.343 178.586 176.300 -0.095 0.000 1.067 143 M CA 1.359 56.527 55.300 -0.219 0.000 1.116 143 M CB -1.716 30.725 32.600 -0.265 0.000 1.348 143 M HN 0.365 nan 8.290 nan 0.000 0.407 144 L N 0.177 121.352 121.223 -0.080 0.000 1.997 144 L HA -0.274 4.068 4.340 0.004 0.000 0.216 144 L C 2.492 179.288 176.870 -0.123 0.000 1.074 144 L CA 2.034 56.772 54.840 -0.169 0.000 0.763 144 L CB -0.505 41.472 42.059 -0.137 0.000 0.890 144 L HN 0.316 nan 8.230 nan 0.000 0.434 145 A N -0.671 122.042 122.820 -0.177 0.000 1.933 145 A HA -0.239 4.083 4.320 0.004 0.000 0.218 145 A C 2.077 179.526 177.584 -0.225 0.000 1.175 145 A CA 1.611 53.586 52.037 -0.103 0.000 0.628 145 A CB -0.713 18.293 19.000 0.011 0.000 0.814 145 A HN 0.465 nan 8.150 nan 0.000 0.444 146 L N -1.662 119.329 121.223 -0.387 0.000 2.083 146 L HA -0.077 4.265 4.340 0.004 0.000 0.209 146 L C 2.069 178.836 176.870 -0.172 0.000 1.083 146 L CA 1.807 56.306 54.840 -0.567 0.000 0.752 146 L CB -0.816 41.020 42.059 -0.371 0.000 0.899 146 L HN 0.346 nan 8.230 nan 0.000 0.433 147 F N -0.275 119.545 119.950 -0.216 0.000 2.163 147 F HA -0.071 4.458 4.527 0.004 0.000 0.297 147 F C 2.515 178.212 175.800 -0.172 0.000 1.094 147 F CA 0.967 58.907 58.000 -0.100 0.000 1.290 147 F CB -0.488 38.482 39.000 -0.051 0.000 1.017 147 F HN 0.028 nan 8.300 nan 0.000 0.483 148 R N -0.526 119.984 120.500 0.016 0.000 2.081 148 R HA -0.195 4.147 4.340 0.004 0.000 0.235 148 R C 2.254 178.462 176.300 -0.154 0.000 1.131 148 R CA 1.451 57.535 56.100 -0.026 0.000 0.960 148 R CB -1.624 28.675 30.300 -0.001 0.000 0.856 148 R HN 0.405 nan 8.270 nan 0.000 0.436 149 H N 0.741 119.620 119.070 -0.318 0.000 2.319 149 H HA -0.148 4.410 4.556 0.003 0.000 0.297 149 H C 0.893 175.695 175.328 -0.877 0.000 1.097 149 H CA 1.896 57.652 56.048 -0.486 0.000 1.285 149 H CB 0.046 29.530 29.762 -0.463 0.000 1.368 149 H HN 0.324 nan 8.280 nan 0.000 0.495 150 H N -1.191 117.453 119.070 -0.709 0.000 2.539 150 H HA 0.124 4.683 4.556 0.003 0.000 0.269 150 H C 0.039 174.830 175.328 -0.896 0.000 0.980 150 H CA 0.726 56.146 56.048 -1.045 0.000 1.152 150 H CB 0.070 28.701 29.762 -1.885 0.000 1.407 150 H HN 0.613 nan 8.280 nan 0.000 0.564 151 H N -3.589 115.299 119.070 -0.303 0.000 3.109 151 H HA -0.170 4.388 4.556 0.003 0.000 0.245 151 H C -0.409 174.926 175.328 0.011 0.000 1.187 151 H CA 0.044 56.017 56.048 -0.124 0.000 1.136 151 H CB -1.512 28.194 29.762 -0.093 0.000 1.243 151 H HN 0.326 nan 8.280 nan 0.000 0.328 152 W N 1.105 122.373 121.300 -0.052 0.000 2.126 152 W HA 0.372 5.034 4.660 0.003 0.000 0.346 152 W C 1.292 177.839 176.519 0.047 0.000 1.279 152 W CA 0.258 57.511 57.345 -0.153 0.000 1.259 152 W CB 0.472 29.512 29.460 -0.701 0.000 1.133 152 W HN 0.232 nan 8.180 nan 0.000 0.592 153 S N -0.243 115.652 115.700 0.325 0.000 2.800 153 S HA 0.336 4.808 4.470 0.004 0.000 0.266 153 S C 0.043 174.777 174.600 0.224 0.000 1.029 153 S CA -0.576 57.763 58.200 0.232 0.000 1.302 153 S CB 0.610 63.884 63.200 0.124 0.000 1.212 153 S HN 0.477 nan 8.310 nan 0.000 0.683 154 R N 0.572 121.240 120.500 0.279 0.000 2.673 154 R HA 0.873 5.215 4.340 0.004 0.000 0.281 154 R C -1.217 175.279 176.300 0.327 0.000 0.991 154 R CA -0.333 55.929 56.100 0.270 0.000 0.896 154 R CB 2.207 32.593 30.300 0.143 0.000 1.201 154 R HN 0.290 nan 8.270 nan 0.000 0.457 155 A N 1.016 124.039 122.820 0.338 0.000 2.569 155 A HA 0.885 5.207 4.320 0.004 0.000 0.290 155 A C -1.633 176.058 177.584 0.179 0.000 1.136 155 A CA -0.698 51.503 52.037 0.275 0.000 0.710 155 A CB 2.029 21.253 19.000 0.373 0.000 1.303 155 A HN 0.706 nan 8.150 nan 0.000 0.413 156 A N 0.549 123.440 122.820 0.118 0.000 2.318 156 A HA 0.690 5.013 4.320 0.004 0.000 0.317 156 A C -0.976 176.667 177.584 0.098 0.000 1.159 156 A CA -0.359 51.743 52.037 0.110 0.000 0.799 156 A CB 0.391 19.443 19.000 0.087 0.000 1.194 156 A HN 0.776 nan 8.150 nan 0.000 0.479 157 L N 3.367 124.658 121.223 0.113 0.000 2.276 157 L HA 0.488 4.830 4.340 0.004 0.000 0.286 157 L C -0.904 176.103 176.870 0.229 0.000 1.024 157 L CA -0.751 54.164 54.840 0.124 0.000 0.826 157 L CB 1.375 43.481 42.059 0.079 0.000 1.211 157 L HN 0.406 nan 8.230 nan 0.000 0.422 158 V N 4.475 124.534 119.914 0.241 0.000 2.378 158 V HA 0.485 4.607 4.120 0.004 0.000 0.288 158 V C -0.718 175.540 176.094 0.273 0.000 1.016 158 V CA -0.627 61.838 62.300 0.275 0.000 0.840 158 V CB 1.008 33.019 31.823 0.313 0.000 0.994 158 V HN 0.631 nan 8.190 nan 0.000 0.431 159 Y N 1.839 122.186 120.300 0.078 0.000 2.597 159 Y HA 0.795 5.347 4.550 0.003 0.000 0.340 159 Y C -0.256 175.328 175.900 -0.527 0.000 1.097 159 Y CA -1.262 56.767 58.100 -0.117 0.000 1.037 159 Y CB 1.738 40.123 38.460 -0.124 0.000 1.305 159 Y HN 0.408 nan 8.280 nan 0.000 0.463 160 S N 1.311 116.739 115.700 -0.454 0.000 2.525 160 S HA 0.364 4.836 4.470 0.004 0.000 0.278 160 S C -1.269 173.202 174.600 -0.215 0.000 1.234 160 S CA -0.370 57.380 58.200 -0.749 0.000 1.058 160 S CB 0.496 63.421 63.200 -0.459 0.000 0.983 160 S HN 0.742 nan 8.310 nan 0.000 0.495 161 D N 2.634 122.873 120.400 -0.267 0.000 2.440 161 D HA 0.268 4.910 4.640 0.004 0.000 0.252 161 D C 0.121 176.353 176.300 -0.115 0.000 1.180 161 D CA -0.665 53.288 54.000 -0.079 0.000 0.894 161 D CB 1.231 42.010 40.800 -0.035 0.000 1.111 161 D HN 0.648 nan 8.370 nan 0.000 0.544 162 D N 2.302 122.666 120.400 -0.059 0.000 2.355 162 D HA -0.056 4.586 4.640 0.004 0.000 0.218 162 D C 0.325 176.602 176.300 -0.039 0.000 1.004 162 D CA -0.000 53.978 54.000 -0.035 0.000 0.880 162 D CB 0.091 40.898 40.800 0.012 0.000 0.911 162 D HN 0.163 nan 8.370 nan 0.000 0.528 163 K N -0.838 119.520 120.400 -0.070 0.000 3.160 163 K HA -0.167 4.156 4.320 0.004 0.000 0.280 163 K C 0.110 176.681 176.600 -0.048 0.000 1.154 163 K CA 0.578 56.811 56.287 -0.090 0.000 0.822 163 K CB -1.879 30.566 32.500 -0.092 0.000 1.239 163 K HN 0.406 nan 8.250 nan 0.000 0.489 164 L N -1.105 120.132 121.223 0.023 0.000 3.794 164 L HA 0.138 4.480 4.340 0.004 0.000 0.185 164 L C 1.883 178.887 176.870 0.224 0.000 1.179 164 L CA -0.444 54.436 54.840 0.067 0.000 0.903 164 L CB -0.176 41.925 42.059 0.069 0.000 1.582 164 L HN -0.015 nan 8.230 nan 0.000 0.677 165 E N 0.534 120.890 120.200 0.260 0.000 2.230 165 E HA 0.016 4.368 4.350 0.004 0.000 0.192 165 E C -0.176 176.686 176.600 0.437 0.000 0.987 165 E CA 0.024 56.654 56.400 0.383 0.000 0.841 165 E CB 0.272 30.173 29.700 0.335 0.000 0.783 165 E HN 0.202 nan 8.360 nan 0.000 0.481 166 R N 0.733 121.395 120.500 0.269 0.000 3.516 166 R HA -0.217 4.126 4.340 0.004 0.000 0.271 166 R C 0.304 176.757 176.300 0.255 0.000 1.098 166 R CA 0.415 56.600 56.100 0.142 0.000 0.732 166 R CB -2.312 27.920 30.300 -0.113 0.000 1.152 166 R HN 0.293 nan 8.270 nan 0.000 0.455 167 N N 0.493 119.383 118.700 0.317 0.000 2.069 167 N HA -0.154 4.588 4.740 0.004 0.000 0.191 167 N C 1.632 177.234 175.510 0.154 0.000 1.031 167 N CA 1.860 55.123 53.050 0.354 0.000 0.852 167 N CB -0.275 38.423 38.487 0.353 0.000 1.018 167 N HN 0.411 nan 8.380 nan 0.000 0.423 168 c N 0.392 119.042 118.600 0.083 0.000 2.435 168 c HA -0.091 4.482 4.570 0.004 0.000 0.279 168 c C 2.618 176.585 174.090 -0.206 0.000 1.321 168 c CA -0.067 56.243 56.329 -0.032 0.000 1.752 168 c CB -1.313 41.230 42.510 0.054 0.000 1.959 168 c HN 0.499 nan 8.230 nan 0.000 0.500 169 Y N 0.557 120.641 120.300 -0.360 0.000 2.114 169 Y HA -0.164 4.387 4.550 0.003 0.000 0.284 169 Y C 1.994 177.501 175.900 -0.655 0.000 1.143 169 Y CA 1.743 59.380 58.100 -0.771 0.000 1.135 169 Y CB -0.774 37.330 38.460 -0.594 0.000 0.980 169 Y HN 0.266 nan 8.280 nan 0.000 0.499 170 F N 0.690 120.509 119.950 -0.219 0.000 2.202 170 F HA -0.199 4.330 4.527 0.003 0.000 0.301 170 F C 2.483 177.961 175.800 -0.537 0.000 1.082 170 F CA 1.857 59.685 58.000 -0.288 0.000 1.313 170 F CB -1.267 37.792 39.000 0.098 0.000 1.024 170 F HN 0.052 nan 8.300 nan 0.000 0.495 171 T N 0.475 114.631 114.554 -0.664 0.000 2.643 171 T HA -0.163 4.189 4.350 0.004 0.000 0.264 171 T C 2.182 176.528 174.700 -0.590 0.000 1.045 171 T CA 1.263 62.739 62.100 -1.041 0.000 1.155 171 T CB -0.569 67.838 68.868 -0.767 0.000 0.863 171 T HN 0.177 nan 8.240 nan 0.000 0.420 172 L N 0.903 121.791 121.223 -0.558 0.000 2.465 172 L HA 0.032 4.375 4.340 0.004 0.000 0.224 172 L C 2.648 179.218 176.870 -0.499 0.000 1.145 172 L CA 0.883 55.426 54.840 -0.495 0.000 0.834 172 L CB -0.481 41.295 42.059 -0.471 0.000 0.944 172 L HN 0.421 nan 8.230 nan 0.000 0.451 173 E N 0.694 120.539 120.200 -0.591 0.000 2.204 173 E HA -0.152 4.200 4.350 0.004 0.000 0.194 173 E C 2.127 178.594 176.600 -0.222 0.000 0.989 173 E CA 0.971 57.084 56.400 -0.478 0.000 0.824 173 E CB 0.042 29.392 29.700 -0.585 0.000 0.756 173 E HN 0.437 nan 8.360 nan 0.000 0.477 174 G N 0.448 109.131 108.800 -0.195 0.000 2.408 174 G HA2 -0.184 3.778 3.960 0.004 0.000 0.217 174 G HA3 -0.184 3.778 3.960 0.004 0.000 0.217 174 G C 1.596 176.389 174.900 -0.178 0.000 1.150 174 G CA 0.686 45.729 45.100 -0.095 0.000 0.776 174 G HN 0.216 nan 8.290 nan 0.000 0.542 175 V N 0.155 119.883 119.914 -0.309 0.000 2.453 175 V HA -0.101 4.021 4.120 0.004 0.000 0.247 175 V C 2.331 178.126 176.094 -0.499 0.000 1.048 175 V CA 2.059 64.049 62.300 -0.516 0.000 1.049 175 V CB -0.444 30.949 31.823 -0.716 0.000 0.672 175 V HN 0.569 nan 8.190 nan 0.000 0.457 176 H N 0.715 119.535 119.070 -0.415 0.000 2.267 176 H HA -0.162 4.395 4.556 0.003 0.000 0.297 176 H C 2.350 177.601 175.328 -0.129 0.000 1.080 176 H CA 2.194 58.079 56.048 -0.272 0.000 1.278 176 H CB 0.054 29.669 29.762 -0.244 0.000 1.365 176 H HN 0.320 nan 8.280 nan 0.000 0.489 177 E N 0.034 120.221 120.200 -0.023 0.000 2.065 177 E HA -0.174 4.179 4.350 0.004 0.000 0.201 177 E C 2.579 179.150 176.600 -0.048 0.000 1.016 177 E CA 1.461 57.848 56.400 -0.022 0.000 0.818 177 E CB -0.699 29.011 29.700 0.017 0.000 0.749 177 E HN 0.395 nan 8.360 nan 0.000 0.453 178 V N 0.697 120.596 119.914 -0.026 0.000 2.358 178 V HA -0.206 3.916 4.120 0.004 0.000 0.246 178 V C 2.243 178.397 176.094 0.100 0.000 1.047 178 V CA 1.577 63.897 62.300 0.033 0.000 1.035 178 V CB -0.663 31.189 31.823 0.049 0.000 0.658 178 V HN 0.173 nan 8.190 nan 0.000 0.452 179 F N -0.420 119.383 119.950 -0.246 0.000 2.134 179 F HA -0.201 4.328 4.527 0.003 0.000 0.299 179 F C 2.829 178.483 175.800 -0.243 0.000 1.097 179 F CA 1.014 58.857 58.000 -0.261 0.000 1.264 179 F CB -0.158 38.654 39.000 -0.313 0.000 1.001 179 F HN 0.139 nan 8.300 nan 0.000 0.479 180 Q N 0.346 120.064 119.800 -0.136 0.000 2.084 180 Q HA -0.242 4.100 4.340 0.004 0.000 0.202 180 Q C 1.944 177.889 176.000 -0.092 0.000 0.978 180 Q CA 1.382 57.072 55.803 -0.189 0.000 0.844 180 Q CB -0.600 27.942 28.738 -0.327 0.000 0.898 180 Q HN 0.523 nan 8.270 nan 0.000 0.426 181 E N 0.096 120.257 120.200 -0.064 0.000 2.347 181 E HA -0.166 4.186 4.350 0.004 0.000 0.196 181 E C 1.280 177.857 176.600 -0.038 0.000 1.008 181 E CA 0.511 56.891 56.400 -0.035 0.000 0.852 181 E CB 0.334 30.025 29.700 -0.016 0.000 0.783 181 E HN 0.111 nan 8.360 nan 0.000 0.505 182 E N -1.352 118.812 120.200 -0.060 0.000 2.276 182 E HA 0.062 4.414 4.350 0.004 0.000 0.193 182 E C 0.990 177.544 176.600 -0.077 0.000 0.983 182 E CA 0.980 57.334 56.400 -0.076 0.000 0.861 182 E CB 0.725 30.348 29.700 -0.128 0.000 0.817 182 E HN 0.307 nan 8.360 nan 0.000 0.485 183 G N -0.369 108.385 108.800 -0.077 0.000 2.336 183 G HA2 -0.183 3.779 3.960 0.004 0.000 0.194 183 G HA3 -0.183 3.779 3.960 0.004 0.000 0.194 183 G C -0.050 174.825 174.900 -0.042 0.000 0.999 183 G CA 0.009 45.079 45.100 -0.049 0.000 0.669 183 G HN 0.131 nan 8.290 nan 0.000 0.482 184 L N 2.928 124.089 121.223 -0.103 0.000 2.455 184 L HA 0.374 4.716 4.340 0.004 0.000 0.272 184 L C 1.175 178.072 176.870 0.046 0.000 1.174 184 L CA -0.828 53.970 54.840 -0.070 0.000 0.869 184 L CB 0.360 42.222 42.059 -0.328 0.000 1.130 184 L HN 0.279 nan 8.230 nan 0.000 0.474 185 H N 3.431 122.518 119.070 0.028 0.000 2.607 185 H HA 0.315 4.873 4.556 0.004 0.000 0.367 185 H C -0.706 174.684 175.328 0.104 0.000 1.181 185 H CA 0.088 56.168 56.048 0.054 0.000 1.402 185 H CB 1.500 31.290 29.762 0.047 0.000 1.474 185 H HN 0.739 nan 8.280 nan 0.000 0.596 186 T N 1.017 115.291 114.554 -0.466 0.000 3.172 186 T HA 0.342 4.694 4.350 0.004 0.000 0.320 186 T C -0.897 173.719 174.700 -0.141 0.000 1.085 186 T CA -1.035 61.013 62.100 -0.086 0.000 1.052 186 T CB 0.772 69.651 68.868 0.018 0.000 1.107 186 T HN 0.442 nan 8.240 nan 0.000 0.458 187 S N 3.541 119.320 115.700 0.131 0.000 2.537 187 S HA 0.576 5.048 4.470 0.004 0.000 0.275 187 S C 0.119 174.799 174.600 0.134 0.000 1.272 187 S CA -0.870 57.428 58.200 0.163 0.000 1.050 187 S CB 0.223 63.543 63.200 0.199 0.000 0.961 187 S HN 0.632 nan 8.310 nan 0.000 0.496 188 I N 3.104 123.754 120.570 0.134 0.000 2.460 188 I HA 0.441 4.613 4.170 0.004 0.000 0.298 188 I C -0.760 175.479 176.117 0.204 0.000 0.989 188 I CA -0.635 60.757 61.300 0.155 0.000 1.173 188 I CB 1.386 39.453 38.000 0.111 0.000 1.338 188 I HN 0.692 nan 8.210 nan 0.000 0.456 189 Y N 4.680 124.984 120.300 0.007 0.000 2.399 189 Y HA 0.469 5.021 4.550 0.003 0.000 0.327 189 Y C -0.640 175.128 175.900 -0.219 0.000 1.111 189 Y CA -0.781 57.292 58.100 -0.045 0.000 1.047 189 Y CB 1.689 40.154 38.460 0.009 0.000 1.259 189 Y HN 0.638 nan 8.280 nan 0.000 0.434 190 S N 5.083 120.249 115.700 -0.890 0.000 2.599 190 S HA 0.939 5.411 4.470 0.004 0.000 0.287 190 S C -1.272 172.941 174.600 -0.645 0.000 1.105 190 S CA -0.624 57.004 58.200 -0.952 0.000 0.899 190 S CB 2.358 64.904 63.200 -1.089 0.000 1.100 190 S HN 0.796 nan 8.310 nan 0.000 0.482 191 F N -1.401 118.219 119.950 -0.549 0.000 2.711 191 F HA 0.710 5.239 4.527 0.004 0.000 0.313 191 F C -1.490 174.200 175.800 -0.183 0.000 1.141 191 F CA -1.127 56.678 58.000 -0.325 0.000 0.941 191 F CB 0.728 39.590 39.000 -0.230 0.000 1.349 191 F HN 0.517 nan 8.300 nan 0.000 0.464 192 D N 1.678 122.045 120.400 -0.055 0.000 2.443 192 D HA 0.122 4.765 4.640 0.004 0.000 0.221 192 D C 0.688 177.022 176.300 0.056 0.000 1.097 192 D CA -0.075 53.875 54.000 -0.083 0.000 0.865 192 D CB 1.071 41.849 40.800 -0.036 0.000 1.034 192 D HN 0.856 nan 8.370 nan 0.000 0.511 193 E N 1.344 121.554 120.200 0.018 0.000 2.510 193 E HA -0.114 4.238 4.350 0.004 0.000 0.202 193 E C 0.372 177.031 176.600 0.098 0.000 1.072 193 E CA 0.663 57.165 56.400 0.170 0.000 0.883 193 E CB 0.038 29.833 29.700 0.159 0.000 0.818 193 E HN 0.153 nan 8.360 nan 0.000 0.548 194 T N 0.093 114.679 114.554 0.054 0.000 3.081 194 T HA 0.048 4.400 4.350 0.004 0.000 0.255 194 T C 0.369 175.095 174.700 0.044 0.000 1.113 194 T CA 0.279 62.403 62.100 0.041 0.000 1.082 194 T CB 0.245 69.126 68.868 0.022 0.000 0.939 194 T HN 0.053 nan 8.240 nan 0.000 0.506 195 K N 1.279 121.713 120.400 0.057 0.000 2.380 195 K HA 0.403 4.725 4.320 0.004 0.000 0.243 195 K C -0.717 175.918 176.600 0.059 0.000 1.071 195 K CA -0.888 55.429 56.287 0.050 0.000 0.942 195 K CB 0.156 32.683 32.500 0.044 0.000 1.324 195 K HN -0.133 nan 8.250 nan 0.000 0.517 196 D N 1.668 122.095 120.400 0.045 0.000 2.401 196 D HA 0.099 4.741 4.640 0.004 0.000 0.254 196 D C -0.095 176.229 176.300 0.040 0.000 1.192 196 D CA 0.151 54.173 54.000 0.037 0.000 0.885 196 D CB 0.110 40.925 40.800 0.026 0.000 1.147 196 D HN 0.180 nan 8.370 nan 0.000 0.478 197 L N 2.887 124.130 121.223 0.034 0.000 2.485 197 L HA 0.029 4.371 4.340 0.004 0.000 0.279 197 L C 1.184 178.033 176.870 -0.035 0.000 1.124 197 L CA 0.049 54.890 54.840 0.002 0.000 0.888 197 L CB 0.318 42.372 42.059 -0.007 0.000 1.217 197 L HN 0.303 nan 8.230 nan 0.000 0.464 198 D N 4.910 125.282 120.400 -0.046 0.000 2.845 198 D HA 0.033 4.675 4.640 0.004 0.000 0.235 198 D C 1.248 177.489 176.300 -0.098 0.000 1.158 198 D CA -0.163 53.810 54.000 -0.045 0.000 0.990 198 D CB 0.417 41.208 40.800 -0.014 0.000 1.094 198 D HN 0.561 nan 8.370 nan 0.000 0.486 199 L N 0.994 122.149 121.223 -0.113 0.000 2.757 199 L HA -0.151 4.191 4.340 0.004 0.000 0.243 199 L C 1.850 178.650 176.870 -0.117 0.000 1.182 199 L CA 0.489 55.241 54.840 -0.147 0.000 0.851 199 L CB -0.081 41.915 42.059 -0.106 0.000 0.989 199 L HN 0.141 nan 8.230 nan 0.000 0.457 200 E N -0.221 119.925 120.200 -0.089 0.000 2.132 200 E HA -0.135 4.217 4.350 0.004 0.000 0.193 200 E C 1.684 178.202 176.600 -0.137 0.000 0.951 200 E CA 0.531 56.886 56.400 -0.076 0.000 0.843 200 E CB 0.104 29.792 29.700 -0.021 0.000 0.807 200 E HN 0.201 nan 8.360 nan 0.000 0.467 201 D N 0.066 120.398 120.400 -0.114 0.000 2.178 201 D HA -0.108 4.534 4.640 0.004 0.000 0.201 201 D C 1.846 177.980 176.300 -0.278 0.000 0.980 201 D CA 0.872 54.788 54.000 -0.139 0.000 0.842 201 D CB -0.043 40.730 40.800 -0.047 0.000 0.948 201 D HN 0.226 nan 8.370 nan 0.000 0.472 202 I N -0.187 120.222 120.570 -0.268 0.000 2.090 202 I HA -0.269 3.903 4.170 0.004 0.000 0.236 202 I C 2.470 178.367 176.117 -0.366 0.000 1.064 202 I CA 0.798 61.865 61.300 -0.388 0.000 1.324 202 I CB -0.478 37.353 38.000 -0.282 0.000 1.044 202 I HN -0.084 nan 8.210 nan 0.000 0.399 203 V N 0.720 120.460 119.914 -0.289 0.000 2.568 203 V HA -0.257 3.865 4.120 0.004 0.000 0.253 203 V C 2.468 178.333 176.094 -0.382 0.000 1.072 203 V CA 1.772 63.884 62.300 -0.313 0.000 1.084 203 V CB -0.919 30.706 31.823 -0.330 0.000 0.676 203 V HN 0.372 nan 8.190 nan 0.000 0.469 204 R N -0.341 119.946 120.500 -0.354 0.000 2.140 204 R HA 0.018 4.360 4.340 0.004 0.000 0.213 204 R C 2.204 178.354 176.300 -0.250 0.000 1.059 204 R CA 0.752 56.674 56.100 -0.297 0.000 1.000 204 R CB -0.232 29.933 30.300 -0.226 0.000 0.910 204 R HN 0.511 nan 8.270 nan 0.000 0.455 205 N N 0.905 119.411 118.700 -0.322 0.000 2.188 205 N HA -0.102 4.640 4.740 0.004 0.000 0.184 205 N C 1.761 177.120 175.510 -0.252 0.000 1.018 205 N CA 0.954 53.804 53.050 -0.332 0.000 0.858 205 N CB 0.034 38.137 38.487 -0.641 0.000 0.989 205 N HN 0.112 nan 8.380 nan 0.000 0.426 206 I N 1.645 122.056 120.570 -0.266 0.000 2.099 206 I HA -0.254 3.918 4.170 0.004 0.000 0.239 206 I C 2.323 178.376 176.117 -0.107 0.000 1.066 206 I CA 1.181 62.385 61.300 -0.161 0.000 1.324 206 I CB -1.358 36.546 38.000 -0.159 0.000 1.037 206 I HN 0.258 nan 8.210 nan 0.000 0.401 207 Q N 0.421 120.111 119.800 -0.182 0.000 2.449 207 Q HA -0.181 4.161 4.340 0.004 0.000 0.214 207 Q C 1.950 177.963 176.000 0.021 0.000 0.986 207 Q CA 1.501 57.247 55.803 -0.094 0.000 0.893 207 Q CB 0.172 28.808 28.738 -0.171 0.000 0.940 207 Q HN 0.556 nan 8.270 nan 0.000 0.477 208 A N -0.202 122.600 122.820 -0.030 0.000 1.909 208 A HA -0.027 4.295 4.320 0.004 0.000 0.209 208 A C 1.935 179.523 177.584 0.006 0.000 1.247 208 A CA 0.753 52.780 52.037 -0.017 0.000 0.660 208 A CB -0.506 18.463 19.000 -0.050 0.000 0.910 208 A HN 0.519 nan 8.150 nan 0.000 0.465 209 S N 0.196 115.900 115.700 0.006 0.000 2.227 209 S HA 0.039 4.511 4.470 0.004 0.000 0.173 209 S C 0.511 175.131 174.600 0.034 0.000 1.372 209 S CA 0.460 58.679 58.200 0.032 0.000 2.325 209 S CB -0.484 62.746 63.200 0.049 0.000 0.475 209 S HN 0.420 nan 8.310 nan 0.000 0.351 210 E N -0.042 120.186 120.200 0.047 0.000 2.243 210 E HA 0.464 4.816 4.350 0.004 0.000 0.260 210 E C 1.219 177.794 176.600 -0.041 0.000 0.985 210 E CA -0.870 55.528 56.400 -0.003 0.000 0.858 210 E CB 0.697 30.408 29.700 0.018 0.000 1.210 210 E HN 0.296 nan 8.360 nan 0.000 0.411 211 R N -0.247 120.119 120.500 -0.223 0.000 2.153 211 R HA 0.119 4.461 4.340 0.004 0.000 0.218 211 R C 0.369 176.418 176.300 -0.418 0.000 1.072 211 R CA 0.337 56.155 56.100 -0.471 0.000 0.990 211 R CB 0.020 30.007 30.300 -0.522 0.000 0.889 211 R HN 0.158 nan 8.270 nan 0.000 0.452 212 V N 1.770 121.452 119.914 -0.386 0.000 2.435 212 V HA 0.282 4.405 4.120 0.004 0.000 0.290 212 V C -0.193 175.806 176.094 -0.158 0.000 1.030 212 V CA -0.689 61.354 62.300 -0.427 0.000 0.881 212 V CB 2.208 33.591 31.823 -0.732 0.000 0.983 212 V HN -0.219 nan 8.190 nan 0.000 0.445 213 V N 5.769 125.607 119.914 -0.127 0.000 2.444 213 V HA 0.489 4.612 4.120 0.004 0.000 0.294 213 V C -0.368 175.826 176.094 0.167 0.000 1.022 213 V CA -0.594 61.708 62.300 0.004 0.000 0.850 213 V CB 1.828 33.611 31.823 -0.066 0.000 0.992 213 V HN 0.583 nan 8.190 nan 0.000 0.426 214 I N 6.040 126.687 120.570 0.129 0.000 2.304 214 I HA 0.508 4.680 4.170 0.004 0.000 0.291 214 I C -0.008 176.186 176.117 0.129 0.000 1.018 214 I CA 0.033 61.396 61.300 0.105 0.000 1.260 214 I CB 1.036 38.990 38.000 -0.077 0.000 1.390 214 I HN 0.588 nan 8.210 nan 0.000 0.475 215 M N 5.587 125.289 119.600 0.171 0.000 2.716 215 M HA 0.608 5.090 4.480 0.004 0.000 0.307 215 M C -0.716 175.664 176.300 0.133 0.000 1.223 215 M CA -0.627 54.778 55.300 0.176 0.000 0.871 215 M CB 2.866 35.591 32.600 0.208 0.000 1.739 215 M HN 0.541 nan 8.290 nan 0.000 0.475 216 c N 1.828 120.516 118.600 0.146 0.000 2.924 216 c HA 0.913 5.485 4.570 0.004 0.000 0.400 216 c C -1.243 172.920 174.090 0.121 0.000 1.032 216 c CA 0.080 56.471 56.329 0.104 0.000 1.236 216 c CB 0.007 42.536 42.510 0.032 0.000 1.660 216 c HN 1.100 nan 8.230 nan 0.000 0.510 217 A N 3.622 126.516 122.820 0.124 0.000 2.467 217 A HA 0.884 5.206 4.320 0.004 0.000 0.301 217 A C -0.198 177.463 177.584 0.128 0.000 1.126 217 A CA 0.247 52.355 52.037 0.119 0.000 0.632 217 A CB 0.352 19.465 19.000 0.187 0.000 1.331 217 A HN 2.143 nan 8.150 nan 0.000 0.482 218 S N 0.138 115.911 115.700 0.123 0.000 2.569 218 S HA 0.262 4.734 4.470 0.004 0.000 0.274 218 S C 1.217 175.892 174.600 0.125 0.000 1.353 218 S CA 0.563 58.835 58.200 0.119 0.000 1.023 218 S CB 0.995 64.257 63.200 0.102 0.000 0.876 218 S HN 1.596 nan 8.310 nan 0.000 0.540 219 S N 1.042 116.815 115.700 0.122 0.000 2.365 219 S HA -0.168 4.304 4.470 0.004 0.000 0.225 219 S C 1.412 176.087 174.600 0.125 0.000 1.039 219 S CA 1.718 59.995 58.200 0.129 0.000 1.033 219 S CB -0.875 62.395 63.200 0.116 0.000 0.887 219 S HN 0.804 nan 8.310 nan 0.000 0.447 220 D N 0.331 120.792 120.400 0.101 0.000 2.144 220 D HA -0.060 4.582 4.640 0.004 0.000 0.199 220 D C 2.019 178.373 176.300 0.090 0.000 0.984 220 D CA 1.362 55.416 54.000 0.089 0.000 0.834 220 D CB -0.771 40.070 40.800 0.069 0.000 0.955 220 D HN 0.409 nan 8.370 nan 0.000 0.465 221 T N 1.184 115.801 114.554 0.104 0.000 2.708 221 T HA -0.124 4.228 4.350 0.004 0.000 0.266 221 T C 2.046 176.805 174.700 0.097 0.000 1.037 221 T CA 0.509 62.678 62.100 0.114 0.000 1.146 221 T CB -0.157 68.817 68.868 0.176 0.000 0.865 221 T HN 0.023 nan 8.240 nan 0.000 0.435 222 I N 0.970 121.604 120.570 0.107 0.000 2.361 222 I HA -0.085 4.087 4.170 0.004 0.000 0.251 222 I C 2.497 178.631 176.117 0.029 0.000 1.133 222 I CA 1.076 62.413 61.300 0.060 0.000 1.413 222 I CB -0.498 37.539 38.000 0.062 0.000 1.073 222 I HN 0.112 nan 8.210 nan 0.000 0.424 223 R N 0.128 120.705 120.500 0.128 0.000 2.073 223 R HA -0.152 4.190 4.340 0.004 0.000 0.234 223 R C 2.357 178.699 176.300 0.071 0.000 1.134 223 R CA 1.961 58.193 56.100 0.219 0.000 0.952 223 R CB -0.196 30.223 30.300 0.199 0.000 0.850 223 R HN 0.318 nan 8.270 nan 0.000 0.433 224 S N 1.137 116.846 115.700 0.016 0.000 2.351 224 S HA -0.151 4.321 4.470 0.004 0.000 0.220 224 S C 2.045 176.605 174.600 -0.067 0.000 1.035 224 S CA 1.535 59.708 58.200 -0.046 0.000 1.031 224 S CB -0.359 62.822 63.200 -0.033 0.000 0.928 224 S HN 0.299 nan 8.310 nan 0.000 0.433 225 I N 1.629 122.158 120.570 -0.068 0.000 2.113 225 I HA -0.262 3.910 4.170 0.004 0.000 0.242 225 I C 2.379 178.388 176.117 -0.180 0.000 1.064 225 I CA 1.213 62.444 61.300 -0.116 0.000 1.320 225 I CB -0.404 37.539 38.000 -0.094 0.000 1.028 225 I HN 0.289 nan 8.210 nan 0.000 0.406 226 M N -0.107 119.362 119.600 -0.219 0.000 2.346 226 M HA -0.167 4.315 4.480 0.004 0.000 0.263 226 M C 2.246 178.444 176.300 -0.171 0.000 1.064 226 M CA 1.643 56.742 55.300 -0.335 0.000 1.083 226 M CB -0.956 31.420 32.600 -0.374 0.000 1.399 226 M HN 0.311 nan 8.290 nan 0.000 0.435 227 L N -1.318 119.855 121.223 -0.083 0.000 2.034 227 L HA -0.119 4.223 4.340 0.004 0.000 0.203 227 L C 2.452 179.332 176.870 0.016 0.000 1.074 227 L CA 0.549 55.371 54.840 -0.031 0.000 0.748 227 L CB -0.748 41.257 42.059 -0.090 0.000 0.905 227 L HN -0.024 nan 8.230 nan 0.000 0.439 228 V N 0.497 120.402 119.914 -0.015 0.000 2.282 228 V HA -0.375 3.747 4.120 0.004 0.000 0.249 228 V C 2.785 178.956 176.094 0.129 0.000 1.057 228 V CA 1.994 64.324 62.300 0.050 0.000 1.032 228 V CB -1.135 30.704 31.823 0.026 0.000 0.645 228 V HN 0.521 nan 8.190 nan 0.000 0.447 229 A N -0.557 122.259 122.820 -0.007 0.000 1.908 229 A HA -0.339 3.983 4.320 0.004 0.000 0.218 229 A C 2.107 179.709 177.584 0.030 0.000 1.181 229 A CA 2.502 54.512 52.037 -0.045 0.000 0.627 229 A CB -0.900 17.920 19.000 -0.300 0.000 0.818 229 A HN 0.755 nan 8.150 nan 0.000 0.445 230 H N -0.212 118.805 119.070 -0.089 0.000 2.319 230 H HA -0.126 4.432 4.556 0.003 0.000 0.299 230 H C 2.109 177.413 175.328 -0.040 0.000 1.092 230 H CA 2.102 58.112 56.048 -0.062 0.000 1.302 230 H CB -0.219 29.500 29.762 -0.072 0.000 1.373 230 H HN 0.447 nan 8.280 nan 0.000 0.497 231 R N -0.673 119.795 120.500 -0.054 0.000 2.303 231 R HA -0.118 4.224 4.340 0.004 0.000 0.225 231 R C 0.649 176.755 176.300 -0.324 0.000 1.114 231 R CA 1.237 57.223 56.100 -0.191 0.000 1.007 231 R CB -0.125 30.079 30.300 -0.159 0.000 0.861 231 R HN 0.572 nan 8.270 nan 0.000 0.471 232 H N -1.400 117.603 119.070 -0.112 0.000 2.528 232 H HA 0.147 4.705 4.556 0.004 0.000 0.282 232 H C 0.773 176.048 175.328 -0.088 0.000 1.097 232 H CA 0.515 56.507 56.048 -0.093 0.000 1.121 232 H CB 1.124 30.829 29.762 -0.094 0.000 1.590 232 H HN 0.456 nan 8.280 nan 0.000 0.553 233 G N 1.880 110.645 108.800 -0.059 0.000 2.269 233 G HA2 -0.347 3.615 3.960 0.004 0.000 0.277 233 G HA3 -0.347 3.615 3.960 0.004 0.000 0.277 233 G C 1.151 176.079 174.900 0.047 0.000 1.008 233 G CA 0.771 45.841 45.100 -0.049 0.000 0.774 233 G HN 0.400 nan 8.290 nan 0.000 0.511 234 M N 0.239 119.876 119.600 0.062 0.000 2.619 234 M HA 0.080 4.562 4.480 0.004 0.000 0.251 234 M C 1.968 178.424 176.300 0.261 0.000 1.106 234 M CA 1.300 56.660 55.300 0.099 0.000 1.086 234 M CB -0.108 32.442 32.600 -0.084 0.000 1.465 234 M HN 0.504 nan 8.290 nan 0.000 0.506 235 T N -1.182 113.485 114.554 0.190 0.000 2.867 235 T HA 0.317 4.669 4.350 0.004 0.000 0.286 235 T C 0.671 175.475 174.700 0.172 0.000 1.022 235 T CA 0.042 62.275 62.100 0.222 0.000 0.933 235 T CB 1.069 70.029 68.868 0.153 0.000 1.280 235 T HN 0.460 nan 8.240 nan 0.000 0.566 236 S N -1.523 114.257 115.700 0.134 0.000 3.866 236 S HA 0.048 4.520 4.470 0.004 0.000 0.427 236 S C 1.374 176.025 174.600 0.085 0.000 0.891 236 S CA 0.772 59.026 58.200 0.090 0.000 1.275 236 S CB -2.352 60.889 63.200 0.068 0.000 0.872 236 S HN 2.836 nan 8.310 nan 0.000 0.562 237 G N 1.017 109.867 108.800 0.084 0.000 2.347 237 G HA2 -0.366 3.597 3.960 0.004 0.000 0.247 237 G HA3 -0.366 3.597 3.960 0.004 0.000 0.247 237 G C 0.533 175.452 174.900 0.030 0.000 1.037 237 G CA 1.009 46.142 45.100 0.055 0.000 0.622 237 G HN 0.763 nan 8.290 nan 0.000 0.521 238 D N -0.412 120.035 120.400 0.079 0.000 2.084 238 D HA 0.161 4.803 4.640 0.004 0.000 0.194 238 D C 0.697 176.885 176.300 -0.186 0.000 0.990 238 D CA 1.411 55.424 54.000 0.023 0.000 0.826 238 D CB -0.029 40.922 40.800 0.252 0.000 0.971 238 D HN 0.524 nan 8.370 nan 0.000 0.453 239 Y N -1.110 119.127 120.300 -0.106 0.000 2.524 239 Y HA 0.650 5.202 4.550 0.003 0.000 0.344 239 Y C -0.246 175.426 175.900 -0.381 0.000 1.012 239 Y CA -1.850 56.046 58.100 -0.339 0.000 1.068 239 Y CB 1.871 39.979 38.460 -0.587 0.000 1.249 239 Y HN -0.212 nan 8.280 nan 0.000 0.468 240 A N 3.051 125.644 122.820 -0.379 0.000 2.256 240 A HA 0.715 5.037 4.320 0.004 0.000 0.317 240 A C -1.517 175.835 177.584 -0.387 0.000 1.318 240 A CA -0.423 51.423 52.037 -0.318 0.000 0.894 240 A CB -0.461 18.322 19.000 -0.361 0.000 1.165 240 A HN 0.557 nan 8.150 nan 0.000 0.525 241 F N 1.794 121.655 119.950 -0.148 0.000 2.420 241 F HA 0.660 5.189 4.527 0.004 0.000 0.342 241 F C -0.324 175.346 175.800 -0.217 0.000 1.113 241 F CA -0.282 57.666 58.000 -0.087 0.000 1.059 241 F CB 1.426 40.359 39.000 -0.113 0.000 1.128 241 F HN 0.462 nan 8.300 nan 0.000 0.475 242 F N 2.617 122.647 119.950 0.135 0.000 2.532 242 F HA 0.452 4.982 4.527 0.004 0.000 0.321 242 F C -0.242 175.608 175.800 0.084 0.000 1.089 242 F CA -1.009 57.049 58.000 0.096 0.000 0.926 242 F CB 1.872 40.921 39.000 0.083 0.000 1.168 242 F HN 0.461 nan 8.300 nan 0.000 0.459 243 N N 2.013 120.857 118.700 0.240 0.000 2.242 243 N HA 0.518 5.260 4.740 0.004 0.000 0.292 243 N C -1.786 173.810 175.510 0.143 0.000 1.125 243 N CA -0.499 52.647 53.050 0.161 0.000 0.783 243 N CB 2.222 40.772 38.487 0.106 0.000 1.558 243 N HN 0.379 nan 8.380 nan 0.000 0.472 244 I N 0.979 121.606 120.570 0.095 0.000 2.336 244 I HA 0.279 4.451 4.170 0.004 0.000 0.292 244 I C -0.182 175.971 176.117 0.059 0.000 0.991 244 I CA -0.060 61.272 61.300 0.053 0.000 1.227 244 I CB 1.087 39.076 38.000 -0.018 0.000 1.366 244 I HN 0.398 nan 8.210 nan 0.000 0.466 245 E N 7.154 127.385 120.200 0.052 0.000 2.761 245 E HA 0.259 4.611 4.350 0.004 0.000 0.266 245 E C 0.287 176.854 176.600 -0.054 0.000 1.097 245 E CA -0.059 56.394 56.400 0.087 0.000 0.773 245 E CB 1.248 31.084 29.700 0.226 0.000 1.453 245 E HN 0.545 nan 8.360 nan 0.000 0.388 246 L N 0.322 121.357 121.223 -0.312 0.000 2.270 246 L HA 0.076 4.418 4.340 0.004 0.000 0.210 246 L C 1.157 177.673 176.870 -0.591 0.000 1.104 246 L CA 0.985 55.433 54.840 -0.654 0.000 0.804 246 L CB -0.067 41.295 42.059 -1.161 0.000 0.937 246 L HN 0.266 nan 8.230 nan 0.000 0.450 247 F N -2.492 117.607 119.950 0.249 0.000 2.577 247 F HA 0.186 4.715 4.527 0.003 0.000 0.276 247 F C 1.190 177.268 175.800 0.463 0.000 1.032 247 F CA -0.748 57.438 58.000 0.309 0.000 1.297 247 F CB -0.433 38.785 39.000 0.364 0.000 1.061 247 F HN -0.138 nan 8.300 nan 0.000 0.680 248 N N 1.756 120.815 118.700 0.599 0.000 2.402 248 N HA -0.019 4.723 4.740 0.004 0.000 0.259 248 N C 1.246 176.877 175.510 0.201 0.000 1.167 248 N CA 0.607 53.897 53.050 0.401 0.000 0.949 248 N CB 0.914 39.579 38.487 0.297 0.000 1.212 248 N HN 0.227 nan 8.380 nan 0.000 0.493 249 S N 1.988 117.718 115.700 0.049 0.000 2.402 249 S HA -0.174 4.298 4.470 0.004 0.000 0.233 249 S C 1.781 176.029 174.600 -0.588 0.000 1.030 249 S CA 1.258 59.060 58.200 -0.664 0.000 1.003 249 S CB -0.186 62.917 63.200 -0.160 0.000 0.813 249 S HN 0.477 nan 8.310 nan 0.000 0.477 250 S N 2.023 117.595 115.700 -0.213 0.000 2.382 250 S HA -0.046 4.426 4.470 0.004 0.000 0.228 250 S C 2.084 176.611 174.600 -0.122 0.000 1.027 250 S CA 1.405 59.517 58.200 -0.146 0.000 0.991 250 S CB -0.522 62.651 63.200 -0.047 0.000 0.823 250 S HN 0.671 nan 8.310 nan 0.000 0.469 251 S N 0.617 116.288 115.700 -0.048 0.000 2.496 251 S HA 0.037 4.509 4.470 0.004 0.000 0.224 251 S C 1.115 175.785 174.600 0.117 0.000 0.996 251 S CA 0.320 58.555 58.200 0.058 0.000 0.927 251 S CB -0.155 63.134 63.200 0.148 0.000 0.774 251 S HN 0.846 nan 8.310 nan 0.000 0.524 252 Y N 0.076 120.425 120.300 0.082 0.000 2.660 252 Y HA 0.684 5.236 4.550 0.004 0.000 0.254 252 Y C 0.505 176.438 175.900 0.055 0.000 1.176 252 Y CA -1.347 56.801 58.100 0.080 0.000 1.195 252 Y CB -0.551 37.962 38.460 0.088 0.000 1.190 252 Y HN -0.022 nan 8.280 nan 0.000 0.535 253 G N 0.693 109.408 108.800 -0.140 0.000 2.400 253 G HA2 0.230 4.192 3.960 0.004 0.000 0.301 253 G HA3 0.230 4.192 3.960 0.004 0.000 0.301 253 G C -1.099 173.765 174.900 -0.060 0.000 1.154 253 G CA -0.542 44.483 45.100 -0.125 0.000 0.852 253 G HN 0.367 nan 8.290 nan 0.000 0.511 254 D N 0.075 120.455 120.400 -0.032 0.000 2.622 254 D HA 0.270 4.912 4.640 0.004 0.000 0.227 254 D C 1.507 177.703 176.300 -0.173 0.000 1.159 254 D CA 2.076 56.053 54.000 -0.037 0.000 0.865 254 D CB 0.284 41.073 40.800 -0.018 0.000 1.207 254 D HN 1.167 nan 8.370 nan 0.000 0.492 255 G N 2.180 110.828 108.800 -0.253 0.000 2.198 255 G HA2 -0.302 3.660 3.960 0.004 0.000 0.257 255 G HA3 -0.302 3.660 3.960 0.004 0.000 0.257 255 G C 0.997 175.410 174.900 -0.811 0.000 1.042 255 G CA 0.998 45.604 45.100 -0.823 0.000 0.791 255 G HN 0.868 nan 8.290 nan 0.000 0.502 256 S N -0.869 114.615 115.700 -0.360 0.000 2.440 256 S HA -0.133 4.339 4.470 0.004 0.000 0.238 256 S C 2.028 176.468 174.600 -0.266 0.000 1.010 256 S CA 1.644 59.752 58.200 -0.152 0.000 0.972 256 S CB -0.661 62.628 63.200 0.148 0.000 0.774 256 S HN 1.094 nan 8.310 nan 0.000 0.501 257 W N 1.738 122.767 121.300 -0.451 0.000 2.443 257 W HA 0.312 4.974 4.660 0.003 0.000 0.296 257 W C 0.808 177.077 176.519 -0.416 0.000 1.202 257 W CA -0.138 56.671 57.345 -0.894 0.000 1.312 257 W CB -0.909 27.970 29.460 -0.968 0.000 1.120 257 W HN 0.179 nan 8.180 nan 0.000 0.536 258 K N 2.122 122.088 120.400 -0.724 0.000 2.447 258 K HA -0.038 4.284 4.320 0.004 0.000 0.281 258 K C 0.588 177.029 176.600 -0.265 0.000 1.031 258 K CA 0.322 56.302 56.287 -0.510 0.000 1.019 258 K CB 0.515 32.441 32.500 -0.958 0.000 0.918 258 K HN -0.121 nan 8.250 nan 0.000 0.476 259 R N 2.499 122.937 120.500 -0.103 0.000 2.569 259 R HA 0.094 4.437 4.340 0.004 0.000 0.422 259 R C 0.085 176.368 176.300 -0.029 0.000 0.980 259 R CA 0.374 56.440 56.100 -0.057 0.000 1.164 259 R CB 0.855 31.154 30.300 -0.002 0.000 1.520 259 R HN 1.019 nan 8.270 nan 0.000 0.567 260 G N 2.434 111.213 108.800 -0.035 0.000 2.393 260 G HA2 -0.294 3.668 3.960 0.004 0.000 0.299 260 G HA3 -0.294 3.668 3.960 0.004 0.000 0.299 260 G C -0.327 174.577 174.900 0.006 0.000 0.990 260 G CA 1.250 46.341 45.100 -0.015 0.000 1.118 260 G HN 0.394 nan 8.290 nan 0.000 0.513 261 D N -1.466 118.951 120.400 0.028 0.000 2.744 261 D HA 0.402 5.044 4.640 0.004 0.000 0.304 261 D C 1.682 177.988 176.300 0.010 0.000 1.179 261 D CA -0.283 53.730 54.000 0.022 0.000 1.024 261 D CB 0.490 41.324 40.800 0.055 0.000 1.453 261 D HN 0.122 nan 8.370 nan 0.000 0.529 262 K N -0.164 120.193 120.400 -0.071 0.000 2.148 262 K HA -0.099 4.223 4.320 0.004 0.000 0.204 262 K C 1.318 177.855 176.600 -0.105 0.000 1.050 262 K CA 1.106 57.314 56.287 -0.132 0.000 0.942 262 K CB -0.267 32.081 32.500 -0.254 0.000 0.724 262 K HN 0.376 nan 8.250 nan 0.000 0.446 263 H N 1.591 120.700 119.070 0.065 0.000 2.495 263 H HA -0.017 4.542 4.556 0.004 0.000 0.287 263 H C 1.044 176.416 175.328 0.074 0.000 1.033 263 H CA 1.076 57.163 56.048 0.065 0.000 1.307 263 H CB -0.122 29.665 29.762 0.042 0.000 1.401 263 H HN 0.335 nan 8.280 nan 0.000 0.555 264 D N 0.758 121.278 120.400 0.201 0.000 2.248 264 D HA -0.225 4.417 4.640 0.004 0.000 0.191 264 D C 1.911 178.319 176.300 0.179 0.000 1.013 264 D CA 1.112 55.249 54.000 0.229 0.000 0.883 264 D CB -0.704 40.241 40.800 0.242 0.000 0.915 264 D HN 0.303 nan 8.370 nan 0.000 0.448 265 F N 1.037 121.010 119.950 0.039 0.000 2.113 265 F HA -0.079 4.450 4.527 0.004 0.000 0.297 265 F C 2.316 178.054 175.800 -0.104 0.000 1.103 265 F CA 1.578 59.554 58.000 -0.040 0.000 1.248 265 F CB -0.128 38.859 39.000 -0.021 0.000 0.999 265 F HN -0.082 nan 8.300 nan 0.000 0.475 266 E N 0.143 120.289 120.200 -0.090 0.000 2.047 266 E HA -0.152 4.200 4.350 0.004 0.000 0.191 266 E C 2.330 178.691 176.600 -0.399 0.000 0.987 266 E CA 0.997 57.251 56.400 -0.244 0.000 0.799 266 E CB -0.374 29.354 29.700 0.046 0.000 0.752 266 E HN 0.403 nan 8.360 nan 0.000 0.449 267 A N 2.091 124.808 122.820 -0.172 0.000 1.892 267 A HA -0.296 4.027 4.320 0.004 0.000 0.218 267 A C 2.167 179.585 177.584 -0.276 0.000 1.188 267 A CA 2.140 54.094 52.037 -0.138 0.000 0.631 267 A CB -0.761 18.219 19.000 -0.034 0.000 0.822 267 A HN 0.311 nan 8.150 nan 0.000 0.447 268 K N -0.499 119.639 120.400 -0.437 0.000 2.113 268 K HA -0.243 4.079 4.320 0.004 0.000 0.208 268 K C 2.065 178.226 176.600 -0.732 0.000 1.047 268 K CA 1.893 57.612 56.287 -0.947 0.000 0.928 268 K CB -0.224 31.482 32.500 -1.324 0.000 0.716 268 K HN 0.681 nan 8.250 nan 0.000 0.446 269 Q N -0.514 118.909 119.800 -0.629 0.000 2.187 269 Q HA -0.023 4.319 4.340 0.004 0.000 0.199 269 Q C 2.085 177.902 176.000 -0.305 0.000 0.957 269 Q CA 0.950 56.459 55.803 -0.489 0.000 0.857 269 Q CB 0.067 28.480 28.738 -0.542 0.000 0.929 269 Q HN 0.433 nan 8.270 nan 0.000 0.453 270 A N 0.296 122.926 122.820 -0.316 0.000 1.873 270 A HA -0.169 4.153 4.320 0.004 0.000 0.215 270 A C 1.463 179.041 177.584 -0.011 0.000 1.186 270 A CA 1.030 52.995 52.037 -0.120 0.000 0.616 270 A CB -0.796 18.139 19.000 -0.108 0.000 0.823 270 A HN 0.344 nan 8.150 nan 0.000 0.442 271 Y N 2.036 122.224 120.300 -0.188 0.000 2.651 271 Y HA -0.157 4.395 4.550 0.004 0.000 0.293 271 Y C 2.773 178.622 175.900 -0.085 0.000 1.151 271 Y CA 0.694 58.736 58.100 -0.096 0.000 1.362 271 Y CB -0.843 37.617 38.460 0.001 0.000 0.973 271 Y HN 0.481 nan 8.280 nan 0.000 0.561 272 S N -1.526 114.178 115.700 0.008 0.000 2.442 272 S HA -0.156 4.316 4.470 0.004 0.000 0.236 272 S C 1.897 176.506 174.600 0.016 0.000 1.007 272 S CA 1.031 59.224 58.200 -0.012 0.000 0.965 272 S CB -0.610 62.559 63.200 -0.052 0.000 0.773 272 S HN 0.486 nan 8.310 nan 0.000 0.504 273 S N 0.081 115.798 115.700 0.028 0.000 2.511 273 S HA 0.366 4.838 4.470 0.004 0.000 0.214 273 S C 0.396 175.018 174.600 0.037 0.000 0.997 273 S CA -0.617 57.625 58.200 0.071 0.000 0.908 273 S CB -0.374 62.941 63.200 0.191 0.000 0.803 273 S HN 0.489 nan 8.310 nan 0.000 0.504 274 L N 1.983 123.181 121.223 -0.041 0.000 2.350 274 L HA 0.434 4.777 4.340 0.004 0.000 0.275 274 L C -0.652 176.137 176.870 -0.134 0.000 1.099 274 L CA -0.246 54.519 54.840 -0.124 0.000 0.808 274 L CB 1.309 43.179 42.059 -0.315 0.000 1.149 274 L HN 0.333 nan 8.230 nan 0.000 0.442 275 Q N 2.597 122.246 119.800 -0.252 0.000 2.356 275 Q HA 0.405 4.747 4.340 0.004 0.000 0.270 275 Q C -1.267 174.710 176.000 -0.037 0.000 1.058 275 Q CA -0.666 55.010 55.803 -0.212 0.000 0.802 275 Q CB 2.681 31.102 28.738 -0.529 0.000 1.303 275 Q HN 0.524 nan 8.270 nan 0.000 0.444 276 T N 1.459 116.067 114.554 0.090 0.000 2.797 276 T HA 0.442 4.794 4.350 0.004 0.000 0.279 276 T C -0.537 174.269 174.700 0.177 0.000 0.991 276 T CA -0.442 61.748 62.100 0.150 0.000 0.979 276 T CB 1.207 70.174 68.868 0.166 0.000 0.943 276 T HN 0.226 nan 8.240 nan 0.000 0.444 277 V N 3.171 123.190 119.914 0.176 0.000 2.472 277 V HA 0.775 4.897 4.120 0.004 0.000 0.290 277 V C 0.472 176.606 176.094 0.066 0.000 1.037 277 V CA -0.277 62.110 62.300 0.145 0.000 0.908 277 V CB 1.724 33.617 31.823 0.116 0.000 0.985 277 V HN 1.003 nan 8.190 nan 0.000 0.454 278 T N 4.068 118.648 114.554 0.044 0.000 2.731 278 T HA 0.578 4.930 4.350 0.004 0.000 0.300 278 T C -1.177 173.470 174.700 -0.088 0.000 1.283 278 T CA -0.582 61.435 62.100 -0.139 0.000 1.005 278 T CB 1.237 69.813 68.868 -0.487 0.000 1.420 278 T HN 0.389 nan 8.240 nan 0.000 0.503 279 L N 2.275 123.324 121.223 -0.290 0.000 2.371 279 L HA 0.474 4.816 4.340 0.004 0.000 0.272 279 L C -0.171 176.520 176.870 -0.299 0.000 1.124 279 L CA -0.852 53.769 54.840 -0.365 0.000 0.816 279 L CB 0.774 42.621 42.059 -0.354 0.000 1.129 279 L HN 0.455 nan 8.230 nan 0.000 0.448 280 L N 4.819 125.850 121.223 -0.320 0.000 2.295 280 L HA 0.299 4.642 4.340 0.004 0.000 0.288 280 L C -0.154 176.587 176.870 -0.216 0.000 1.079 280 L CA 0.070 54.767 54.840 -0.238 0.000 0.830 280 L CB -0.092 41.794 42.059 -0.288 0.000 1.200 280 L HN 0.419 nan 8.230 nan 0.000 0.438 281 R N 3.022 123.427 120.500 -0.158 0.000 2.428 281 R HA 0.639 4.981 4.340 0.004 0.000 0.294 281 R C -0.162 176.036 176.300 -0.171 0.000 1.000 281 R CA -0.333 55.667 56.100 -0.167 0.000 0.960 281 R CB 1.269 31.504 30.300 -0.108 0.000 1.076 281 R HN 0.757 nan 8.270 nan 0.000 0.475 282 T N -2.041 112.370 114.554 -0.239 0.000 2.893 282 T HA 0.678 5.031 4.350 0.004 0.000 0.291 282 T C 0.125 174.599 174.700 -0.377 0.000 1.028 282 T CA -0.781 61.185 62.100 -0.223 0.000 0.995 282 T CB 1.648 70.418 68.868 -0.164 0.000 1.051 282 T HN 0.395 nan 8.240 nan 0.000 0.470 283 V N -0.564 119.166 119.914 -0.306 0.000 3.141 283 V HA 0.980 5.102 4.120 0.004 0.000 0.312 283 V C -1.054 174.958 176.094 -0.136 0.000 1.157 283 V CA -1.356 60.712 62.300 -0.386 0.000 1.041 283 V CB 1.796 33.434 31.823 -0.309 0.000 1.071 283 V HN 1.444 nan 8.190 nan 0.000 0.441 284 K N 0.345 120.735 120.400 -0.016 0.000 2.522 284 K HA 0.679 5.001 4.320 0.004 0.000 0.275 284 K C -2.775 173.894 176.600 0.116 0.000 1.006 284 K CA -1.562 54.748 56.287 0.038 0.000 0.890 284 K CB 1.374 33.885 32.500 0.018 0.000 1.475 284 K HN 0.269 nan 8.250 nan 0.000 0.441 285 P HA -0.236 nan 4.420 nan 0.000 0.215 285 P C 0.990 178.364 177.300 0.124 0.000 1.157 285 P CA 1.518 64.677 63.100 0.099 0.000 0.874 285 P CB 0.149 31.891 31.700 0.070 0.000 0.790 286 E N -1.551 118.720 120.200 0.118 0.000 2.160 286 E HA -0.226 4.126 4.350 0.004 0.000 0.195 286 E C 1.721 178.398 176.600 0.129 0.000 0.991 286 E CA 0.703 57.180 56.400 0.127 0.000 0.810 286 E CB -0.553 29.216 29.700 0.115 0.000 0.742 286 E HN 0.143 nan 8.360 nan 0.000 0.466 287 F N 1.619 121.564 119.950 -0.008 0.000 2.333 287 F HA -0.138 4.391 4.527 0.003 0.000 0.300 287 F C 1.955 177.796 175.800 0.068 0.000 1.083 287 F CA 1.098 59.086 58.000 -0.021 0.000 1.395 287 F CB 0.202 39.175 39.000 -0.045 0.000 1.056 287 F HN 0.007 nan 8.300 nan 0.000 0.529 288 E N 0.743 121.031 120.200 0.146 0.000 2.047 288 E HA -0.183 4.169 4.350 0.004 0.000 0.191 288 E C 2.122 178.724 176.600 0.003 0.000 0.987 288 E CA 1.200 57.649 56.400 0.081 0.000 0.799 288 E CB -0.400 29.369 29.700 0.114 0.000 0.752 288 E HN 0.483 nan 8.360 nan 0.000 0.449 289 K N 0.353 120.783 120.400 0.050 0.000 2.009 289 K HA -0.154 4.168 4.320 0.004 0.000 0.210 289 K C 2.131 178.745 176.600 0.022 0.000 1.049 289 K CA 1.289 57.626 56.287 0.084 0.000 0.929 289 K CB -0.453 32.163 32.500 0.194 0.000 0.714 289 K HN 0.016 nan 8.250 nan 0.000 0.440 290 F N 2.476 122.253 119.950 -0.289 0.000 2.043 290 F HA -0.327 4.202 4.527 0.004 0.000 0.297 290 F C 2.178 177.704 175.800 -0.457 0.000 1.118 290 F CA 2.004 59.608 58.000 -0.659 0.000 1.202 290 F CB -0.558 37.838 39.000 -1.006 0.000 0.965 290 F HN -0.077 nan 8.300 nan 0.000 0.482 291 S N 0.629 115.988 115.700 -0.568 0.000 2.400 291 S HA -0.226 4.247 4.470 0.004 0.000 0.232 291 S C 2.069 176.492 174.600 -0.294 0.000 1.025 291 S CA 1.499 59.406 58.200 -0.490 0.000 0.993 291 S CB -0.358 62.671 63.200 -0.285 0.000 0.808 291 S HN 0.374 nan 8.310 nan 0.000 0.478 292 M N 1.427 120.917 119.600 -0.184 0.000 2.064 292 M HA -0.076 4.406 4.480 0.004 0.000 0.260 292 M C 2.237 178.474 176.300 -0.105 0.000 1.073 292 M CA 1.494 56.737 55.300 -0.094 0.000 1.124 292 M CB -1.100 31.481 32.600 -0.031 0.000 1.326 292 M HN 0.373 nan 8.290 nan 0.000 0.410 293 E N -0.176 119.966 120.200 -0.097 0.000 2.077 293 E HA -0.156 4.196 4.350 0.004 0.000 0.193 293 E C 2.084 178.605 176.600 -0.131 0.000 0.989 293 E CA 1.235 57.603 56.400 -0.053 0.000 0.800 293 E CB -0.107 29.648 29.700 0.092 0.000 0.746 293 E HN 0.249 nan 8.360 nan 0.000 0.452 294 V N 1.692 121.419 119.914 -0.313 0.000 2.295 294 V HA -0.292 3.830 4.120 0.004 0.000 0.246 294 V C 2.424 178.407 176.094 -0.185 0.000 1.049 294 V CA 2.037 64.138 62.300 -0.331 0.000 1.024 294 V CB -0.462 30.979 31.823 -0.638 0.000 0.648 294 V HN 0.230 nan 8.190 nan 0.000 0.447 295 K N -0.118 120.182 120.400 -0.166 0.000 2.063 295 K HA -0.221 4.101 4.320 0.004 0.000 0.208 295 K C 2.474 179.038 176.600 -0.060 0.000 1.048 295 K CA 1.882 58.118 56.287 -0.084 0.000 0.928 295 K CB -0.364 32.100 32.500 -0.059 0.000 0.713 295 K HN 0.377 nan 8.250 nan 0.000 0.442 296 S N -0.034 115.629 115.700 -0.061 0.000 2.353 296 S HA -0.149 4.324 4.470 0.004 0.000 0.222 296 S C 1.971 176.549 174.600 -0.037 0.000 1.035 296 S CA 1.928 60.104 58.200 -0.039 0.000 1.025 296 S CB -0.358 62.824 63.200 -0.031 0.000 0.902 296 S HN 0.456 nan 8.310 nan 0.000 0.440 297 S N 0.635 116.307 115.700 -0.046 0.000 2.348 297 S HA -0.089 4.384 4.470 0.004 0.000 0.221 297 S C 1.956 176.531 174.600 -0.041 0.000 1.033 297 S CA 1.498 59.673 58.200 -0.042 0.000 1.010 297 S CB -0.623 62.550 63.200 -0.045 0.000 0.891 297 S HN 0.432 nan 8.310 nan 0.000 0.442 298 V N 2.007 121.894 119.914 -0.046 0.000 2.392 298 V HA -0.225 3.897 4.120 0.004 0.000 0.249 298 V C 2.297 178.375 176.094 -0.026 0.000 1.059 298 V CA 1.816 64.096 62.300 -0.034 0.000 1.051 298 V CB -0.756 31.050 31.823 -0.029 0.000 0.658 298 V HN 0.499 nan 8.190 nan 0.000 0.455 299 E N 0.065 120.250 120.200 -0.025 0.000 2.072 299 E HA -0.218 4.135 4.350 0.004 0.000 0.190 299 E C 2.259 178.848 176.600 -0.019 0.000 0.982 299 E CA 1.065 57.454 56.400 -0.019 0.000 0.803 299 E CB -0.175 29.515 29.700 -0.017 0.000 0.755 299 E HN 0.567 nan 8.360 nan 0.000 0.453 300 K N 1.094 121.481 120.400 -0.022 0.000 2.360 300 K HA -0.200 4.123 4.320 0.004 0.000 0.201 300 K C 1.744 178.331 176.600 -0.022 0.000 1.046 300 K CA 0.984 57.259 56.287 -0.020 0.000 0.945 300 K CB 0.139 32.627 32.500 -0.021 0.000 0.750 300 K HN -0.093 nan 8.250 nan 0.000 0.464 301 Q N -0.300 119.485 119.800 -0.025 0.000 2.247 301 Q HA 0.141 4.483 4.340 0.004 0.000 0.205 301 Q C 0.670 176.657 176.000 -0.021 0.000 0.896 301 Q CA 0.733 56.520 55.803 -0.027 0.000 0.950 301 Q CB 0.133 28.850 28.738 -0.035 0.000 1.054 301 Q HN 0.510 nan 8.270 nan 0.000 0.482 302 G N 0.364 109.153 108.800 -0.017 0.000 2.228 302 G HA2 -0.346 3.616 3.960 0.004 0.000 0.270 302 G HA3 -0.346 3.616 3.960 0.004 0.000 0.270 302 G C 0.108 175.001 174.900 -0.012 0.000 0.976 302 G CA 0.543 45.635 45.100 -0.014 0.000 0.636 302 G HN 0.468 nan 8.290 nan 0.000 0.542 303 L N 2.291 123.506 121.223 -0.013 0.000 2.433 303 L HA 0.287 4.629 4.340 0.004 0.000 0.275 303 L C 0.769 177.634 176.870 -0.007 0.000 1.128 303 L CA -0.703 54.131 54.840 -0.010 0.000 0.875 303 L CB 0.218 42.271 42.059 -0.010 0.000 1.171 303 L HN 0.408 nan 8.230 nan 0.000 0.463 304 N N 6.290 124.987 118.700 -0.005 0.000 2.396 304 N HA -0.092 4.650 4.740 0.004 0.000 0.287 304 N C 0.071 175.582 175.510 0.002 0.000 1.316 304 N CA -0.121 52.926 53.050 -0.003 0.000 0.972 304 N CB 0.571 39.056 38.487 -0.004 0.000 1.341 304 N HN 0.654 nan 8.380 nan 0.000 0.487 305 M N 1.639 121.241 119.600 0.003 0.000 2.301 305 M HA -0.139 4.343 4.480 0.004 0.000 0.404 305 M C 1.331 177.646 176.300 0.025 0.000 1.497 305 M CA 0.558 55.866 55.300 0.012 0.000 0.867 305 M CB -0.002 32.603 32.600 0.008 0.000 2.037 305 M HN 0.687 nan 8.290 nan 0.000 0.496 306 E N 3.817 124.044 120.200 0.046 0.000 1.995 306 E HA -0.179 4.173 4.350 0.004 0.000 0.207 306 E C 0.784 177.419 176.600 0.059 0.000 1.016 306 E CA 2.695 59.133 56.400 0.063 0.000 0.865 306 E CB 0.268 30.033 29.700 0.108 0.000 0.797 306 E HN 0.813 nan 8.360 nan 0.000 0.491 307 D N -3.809 116.658 120.400 0.112 0.000 1.852 307 D HA 0.090 4.732 4.640 0.004 0.000 0.559 307 D C -0.299 176.117 176.300 0.193 0.000 0.873 307 D CA 0.628 54.666 54.000 0.064 0.000 1.045 307 D CB 0.878 41.648 40.800 -0.051 0.000 1.579 307 D HN 0.396 nan 8.370 nan 0.000 0.509 308 Y N -1.586 118.737 120.300 0.039 0.000 2.831 308 Y HA 0.314 4.866 4.550 0.004 0.000 0.368 308 Y C -1.450 174.498 175.900 0.080 0.000 1.455 308 Y CA -1.360 56.769 58.100 0.048 0.000 1.099 308 Y CB 0.746 39.257 38.460 0.085 0.000 3.286 308 Y HN -0.252 nan 8.280 nan 0.000 0.324 309 V N 2.722 122.498 119.914 -0.230 0.000 2.385 309 V HA 0.458 4.581 4.120 0.004 0.000 0.269 309 V C -0.482 175.372 176.094 -0.399 0.000 1.043 309 V CA -0.303 61.867 62.300 -0.217 0.000 0.906 309 V CB -0.024 31.778 31.823 -0.035 0.000 0.995 309 V HN 0.776 nan 8.190 nan 0.000 0.467 310 N N 4.328 122.972 118.700 -0.094 0.000 2.418 310 N HA 0.318 5.060 4.740 0.004 0.000 0.283 310 N C 0.722 176.233 175.510 0.002 0.000 1.267 310 N CA -0.627 52.425 53.050 0.004 0.000 0.975 310 N CB 0.291 38.922 38.487 0.240 0.000 1.167 310 N HN 0.566 nan 8.380 nan 0.000 0.581 311 M N -0.872 118.684 119.600 -0.075 0.000 2.279 311 M HA 0.137 4.620 4.480 0.004 0.000 0.264 311 M C 0.743 176.843 176.300 -0.334 0.000 1.062 311 M CA 1.442 56.602 55.300 -0.234 0.000 1.099 311 M CB -0.763 31.671 32.600 -0.276 0.000 1.394 311 M HN 0.615 nan 8.290 nan 0.000 0.426 312 F N -1.732 118.209 119.950 -0.015 0.000 2.098 312 F HA -0.123 4.406 4.527 0.003 0.000 0.294 312 F C 2.244 178.128 175.800 0.140 0.000 1.107 312 F CA 1.127 59.113 58.000 -0.022 0.000 1.234 312 F CB -1.097 37.977 39.000 0.124 0.000 1.002 312 F HN -0.151 nan 8.300 nan 0.000 0.472 313 V N 0.268 120.417 119.914 0.393 0.000 2.287 313 V HA -0.320 3.802 4.120 0.004 0.000 0.248 313 V C 2.360 178.673 176.094 0.364 0.000 1.053 313 V CA 2.300 64.834 62.300 0.391 0.000 1.027 313 V CB -0.586 31.410 31.823 0.289 0.000 0.646 313 V HN 0.389 nan 8.190 nan 0.000 0.447 314 E N 0.148 120.481 120.200 0.222 0.000 2.051 314 E HA -0.178 4.174 4.350 0.004 0.000 0.192 314 E C 2.306 178.936 176.600 0.050 0.000 0.991 314 E CA 1.361 57.815 56.400 0.090 0.000 0.799 314 E CB -0.465 29.267 29.700 0.054 0.000 0.748 314 E HN 0.576 nan 8.360 nan 0.000 0.449 315 G N 0.007 108.795 108.800 -0.021 0.000 2.442 315 G HA2 -0.254 3.708 3.960 0.004 0.000 0.219 315 G HA3 -0.254 3.708 3.960 0.004 0.000 0.219 315 G C 1.338 176.198 174.900 -0.067 0.000 1.141 315 G CA 0.577 45.611 45.100 -0.110 0.000 0.763 315 G HN 0.270 nan 8.290 nan 0.000 0.554 316 F N -0.095 119.944 119.950 0.149 0.000 2.259 316 F HA -0.007 4.522 4.527 0.003 0.000 0.298 316 F C 2.600 178.492 175.800 0.155 0.000 1.088 316 F CA 1.071 59.158 58.000 0.145 0.000 1.358 316 F CB -0.033 39.064 39.000 0.162 0.000 1.040 316 F HN 0.207 nan 8.300 nan 0.000 0.505 317 H N 0.562 119.778 119.070 0.243 0.000 2.321 317 H HA -0.149 4.409 4.556 0.004 0.000 0.300 317 H C 1.235 176.630 175.328 0.111 0.000 1.087 317 H CA 2.059 58.192 56.048 0.141 0.000 1.319 317 H CB -0.387 29.334 29.762 -0.068 0.000 1.379 317 H HN 0.137 nan 8.280 nan 0.000 0.501 318 D N 0.485 121.111 120.400 0.376 0.000 2.312 318 D HA 0.029 4.672 4.640 0.004 0.000 0.211 318 D C 2.156 178.635 176.300 0.298 0.000 0.964 318 D CA 0.911 55.152 54.000 0.401 0.000 0.877 318 D CB -0.259 40.746 40.800 0.342 0.000 0.924 318 D HN 0.502 nan 8.370 nan 0.000 0.515 319 A N 0.482 123.422 122.820 0.200 0.000 1.898 319 A HA -0.101 4.222 4.320 0.004 0.000 0.216 319 A C 2.255 179.921 177.584 0.136 0.000 1.181 319 A CA 0.686 52.820 52.037 0.161 0.000 0.620 319 A CB -0.550 18.570 19.000 0.200 0.000 0.819 319 A HN 0.178 nan 8.150 nan 0.000 0.442 320 I N -0.052 120.580 120.570 0.103 0.000 2.179 320 I HA -0.243 3.929 4.170 0.004 0.000 0.242 320 I C 2.228 178.364 176.117 0.032 0.000 1.088 320 I CA 1.111 62.447 61.300 0.061 0.000 1.357 320 I CB -0.254 37.707 38.000 -0.064 0.000 1.051 320 I HN 0.297 nan 8.210 nan 0.000 0.409 321 L N -0.225 120.981 121.223 -0.028 0.000 2.201 321 L HA -0.193 4.149 4.340 0.004 0.000 0.212 321 L C 2.503 179.273 176.870 -0.166 0.000 1.105 321 L CA 0.701 55.517 54.840 -0.040 0.000 0.775 321 L CB -0.568 41.539 42.059 0.081 0.000 0.913 321 L HN 0.312 nan 8.230 nan 0.000 0.440 322 L N -0.858 120.215 121.223 -0.249 0.000 2.156 322 L HA -0.204 4.138 4.340 0.004 0.000 0.208 322 L C 2.420 179.185 176.870 -0.175 0.000 1.095 322 L CA 1.583 56.129 54.840 -0.490 0.000 0.770 322 L CB -0.675 41.119 42.059 -0.442 0.000 0.914 322 L HN 0.172 nan 8.230 nan 0.000 0.439 323 Y N -0.991 119.252 120.300 -0.095 0.000 2.220 323 Y HA -0.118 4.434 4.550 0.003 0.000 0.291 323 Y C 2.189 178.102 175.900 0.022 0.000 1.129 323 Y CA 1.859 59.954 58.100 -0.007 0.000 1.161 323 Y CB -0.462 38.037 38.460 0.066 0.000 0.997 323 Y HN -0.013 nan 8.280 nan 0.000 0.522 324 V N -0.010 119.817 119.914 -0.144 0.000 2.307 324 V HA -0.279 3.843 4.120 0.004 0.000 0.245 324 V C 2.327 178.326 176.094 -0.158 0.000 1.045 324 V CA 1.649 63.862 62.300 -0.144 0.000 1.024 324 V CB -0.866 30.968 31.823 0.018 0.000 0.651 324 V HN 0.329 nan 8.190 nan 0.000 0.449 325 L N 0.309 121.437 121.223 -0.159 0.000 2.263 325 L HA -0.150 4.193 4.340 0.004 0.000 0.216 325 L C 2.329 179.134 176.870 -0.109 0.000 1.111 325 L CA 2.181 56.938 54.840 -0.137 0.000 0.773 325 L CB -1.045 40.890 42.059 -0.206 0.000 0.906 325 L HN 0.343 nan 8.230 nan 0.000 0.439 326 A N -1.937 120.775 122.820 -0.180 0.000 2.014 326 A HA 0.029 4.351 4.320 0.004 0.000 0.210 326 A C 2.076 179.543 177.584 -0.195 0.000 1.188 326 A CA 0.449 52.386 52.037 -0.166 0.000 0.731 326 A CB -0.447 18.455 19.000 -0.164 0.000 0.858 326 A HN 0.259 nan 8.150 nan 0.000 0.464 327 L N -0.208 120.817 121.223 -0.330 0.000 2.017 327 L HA -0.160 4.182 4.340 0.004 0.000 0.208 327 L C 2.252 179.055 176.870 -0.111 0.000 1.073 327 L CA 2.878 57.538 54.840 -0.300 0.000 0.745 327 L CB -1.057 40.727 42.059 -0.460 0.000 0.894 327 L HN 0.620 nan 8.230 nan 0.000 0.432 328 H N 0.049 119.030 119.070 -0.148 0.000 2.289 328 H HA -0.225 4.334 4.556 0.004 0.000 0.294 328 H C 2.029 177.322 175.328 -0.058 0.000 1.095 328 H CA 2.571 58.571 56.048 -0.079 0.000 1.256 328 H CB -0.042 29.681 29.762 -0.064 0.000 1.359 328 H HN 0.569 nan 8.280 nan 0.000 0.487 329 E N -0.778 119.403 120.200 -0.031 0.000 2.347 329 E HA -0.075 4.278 4.350 0.004 0.000 0.196 329 E C 2.231 178.785 176.600 -0.075 0.000 1.008 329 E CA 0.765 57.124 56.400 -0.068 0.000 0.852 329 E CB 0.188 29.879 29.700 -0.015 0.000 0.783 329 E HN 0.340 nan 8.360 nan 0.000 0.505 330 V N 0.508 120.375 119.914 -0.079 0.000 2.599 330 V HA -0.105 4.017 4.120 0.004 0.000 0.245 330 V C 1.715 177.836 176.094 0.046 0.000 1.046 330 V CA 0.803 63.078 62.300 -0.042 0.000 1.065 330 V CB 0.098 31.868 31.823 -0.088 0.000 0.703 330 V HN 0.176 nan 8.190 nan 0.000 0.464 331 L N 0.076 121.276 121.223 -0.037 0.000 2.456 331 L HA 0.028 4.370 4.340 0.004 0.000 0.224 331 L C 2.405 179.230 176.870 -0.076 0.000 1.148 331 L CA 1.601 56.413 54.840 -0.047 0.000 0.825 331 L CB -0.739 41.270 42.059 -0.083 0.000 0.937 331 L HN 0.249 nan 8.230 nan 0.000 0.450 332 R N -1.265 119.175 120.500 -0.101 0.000 2.048 332 R HA 0.111 4.454 4.340 0.004 0.000 0.224 332 R C 2.001 178.288 176.300 -0.022 0.000 1.163 332 R CA 0.937 56.975 56.100 -0.102 0.000 0.956 332 R CB -0.540 29.674 30.300 -0.142 0.000 0.849 332 R HN 0.254 nan 8.270 nan 0.000 0.435 333 A N 0.638 123.489 122.820 0.052 0.000 2.272 333 A HA 0.058 4.380 4.320 0.004 0.000 0.213 333 A C 0.871 178.494 177.584 0.064 0.000 1.183 333 A CA 1.095 53.208 52.037 0.127 0.000 0.719 333 A CB -0.785 18.362 19.000 0.245 0.000 0.771 333 A HN 0.587 nan 8.150 nan 0.000 0.484 334 G N -2.194 106.593 108.800 -0.023 0.000 2.545 334 G HA2 -0.173 3.789 3.960 0.004 0.000 0.279 334 G HA3 -0.173 3.789 3.960 0.004 0.000 0.279 334 G C -0.463 174.122 174.900 -0.525 0.000 1.131 334 G CA 0.117 45.077 45.100 -0.234 0.000 1.100 334 G HN 0.529 nan 8.290 nan 0.000 0.525 335 Y N -0.651 119.617 120.300 -0.054 0.000 2.677 335 Y HA 0.769 5.321 4.550 0.004 0.000 0.334 335 Y C 0.637 176.510 175.900 -0.046 0.000 1.154 335 Y CA -0.317 57.755 58.100 -0.047 0.000 1.070 335 Y CB 1.729 40.159 38.460 -0.049 0.000 1.294 335 Y HN 0.661 nan 8.280 nan 0.000 0.475 336 S N -0.490 115.294 115.700 0.140 0.000 2.759 336 S HA 0.362 4.834 4.470 0.004 0.000 0.310 336 S C 0.266 174.903 174.600 0.063 0.000 1.123 336 S CA -0.848 57.389 58.200 0.061 0.000 0.959 336 S CB 1.549 64.767 63.200 0.030 0.000 1.172 336 S HN 0.745 nan 8.310 nan 0.000 0.539 337 K N -0.245 120.179 120.400 0.040 0.000 2.574 337 K HA 0.108 4.430 4.320 0.004 0.000 0.193 337 K C 0.669 177.311 176.600 0.071 0.000 1.035 337 K CA 0.477 56.802 56.287 0.063 0.000 0.982 337 K CB -0.130 32.400 32.500 0.050 0.000 0.795 337 K HN 0.208 nan 8.250 nan 0.000 0.491 338 K N 1.252 121.684 120.400 0.054 0.000 2.374 338 K HA 0.043 4.365 4.320 0.004 0.000 0.196 338 K C -0.517 176.123 176.600 0.067 0.000 1.023 338 K CA 0.410 56.725 56.287 0.048 0.000 1.103 338 K CB 0.481 32.993 32.500 0.021 0.000 0.848 338 K HN 0.270 nan 8.250 nan 0.000 0.528 339 D N 0.611 121.057 120.400 0.076 0.000 3.057 339 D HA 0.087 4.729 4.640 0.004 0.000 0.246 339 D C 1.337 177.662 176.300 0.041 0.000 1.238 339 D CA -0.081 53.956 54.000 0.062 0.000 0.949 339 D CB 0.363 41.196 40.800 0.055 0.000 1.086 339 D HN 0.117 nan 8.370 nan 0.000 0.487 340 G N 0.978 109.844 108.800 0.110 0.000 2.624 340 G HA2 -0.378 3.584 3.960 0.004 0.000 0.221 340 G HA3 -0.378 3.584 3.960 0.004 0.000 0.221 340 G C 1.762 176.680 174.900 0.030 0.000 1.169 340 G CA 0.950 46.148 45.100 0.162 0.000 0.771 340 G HN 0.502 nan 8.290 nan 0.000 0.598 341 G N 0.709 109.535 108.800 0.044 0.000 2.505 341 G HA2 -0.254 3.708 3.960 0.004 0.000 0.220 341 G HA3 -0.254 3.708 3.960 0.004 0.000 0.220 341 G C 1.905 176.584 174.900 -0.367 0.000 1.145 341 G CA 1.490 46.368 45.100 -0.370 0.000 0.761 341 G HN 0.395 nan 8.290 nan 0.000 0.571 342 K N 0.349 120.594 120.400 -0.259 0.000 2.025 342 K HA 0.045 4.367 4.320 0.004 0.000 0.207 342 K C 2.514 178.941 176.600 -0.289 0.000 1.049 342 K CA 0.535 56.623 56.287 -0.332 0.000 0.933 342 K CB -0.657 31.574 32.500 -0.449 0.000 0.714 342 K HN 0.310 nan 8.250 nan 0.000 0.438 343 I N 1.763 122.219 120.570 -0.191 0.000 2.069 343 I HA -0.309 3.863 4.170 0.004 0.000 0.237 343 I C 2.352 178.365 176.117 -0.174 0.000 1.053 343 I CA 1.324 62.545 61.300 -0.132 0.000 1.311 343 I CB -0.906 37.100 38.000 0.010 0.000 1.030 343 I HN 0.040 nan 8.210 nan 0.000 0.398 344 I N 0.605 121.051 120.570 -0.207 0.000 2.300 344 I HA -0.311 3.861 4.170 0.004 0.000 0.252 344 I C 2.539 178.266 176.117 -0.650 0.000 1.119 344 I CA 1.649 62.765 61.300 -0.308 0.000 1.384 344 I CB -1.237 36.530 38.000 -0.388 0.000 1.062 344 I HN 0.389 nan 8.210 nan 0.000 0.426 345 Q N 0.225 119.630 119.800 -0.659 0.000 2.297 345 Q HA -0.115 4.227 4.340 0.004 0.000 0.204 345 Q C 1.957 177.751 176.000 -0.343 0.000 0.962 345 Q CA 1.029 56.409 55.803 -0.705 0.000 0.879 345 Q CB -0.005 28.419 28.738 -0.524 0.000 0.947 345 Q HN 0.400 nan 8.270 nan 0.000 0.462 346 Q N -1.140 118.517 119.800 -0.239 0.000 2.444 346 Q HA 0.014 4.356 4.340 0.004 0.000 0.206 346 Q C 1.343 177.315 176.000 -0.048 0.000 0.948 346 Q CA 1.295 57.026 55.803 -0.121 0.000 0.946 346 Q CB 0.452 29.112 28.738 -0.130 0.000 1.027 346 Q HN 0.578 nan 8.270 nan 0.000 0.513 347 T N -4.101 110.450 114.554 -0.004 0.000 3.037 347 T HA 0.042 4.394 4.350 0.004 0.000 0.252 347 T C 0.469 175.354 174.700 0.309 0.000 1.073 347 T CA -0.371 61.797 62.100 0.112 0.000 1.091 347 T CB 0.052 69.014 68.868 0.158 0.000 0.935 347 T HN -0.034 nan 8.240 nan 0.000 0.488 348 W N 2.450 123.729 121.300 -0.035 0.000 2.086 348 W HA 0.525 5.186 4.660 0.003 0.000 0.355 348 W C 0.863 177.384 176.519 0.004 0.000 1.313 348 W CA -1.690 55.643 57.345 -0.021 0.000 1.358 348 W CB -0.699 28.741 29.460 -0.034 0.000 1.166 348 W HN 0.233 nan 8.180 nan 0.000 0.630 349 N N 1.731 120.572 118.700 0.235 0.000 2.666 349 N HA -0.281 4.461 4.740 0.004 0.000 0.274 349 N C -0.645 174.960 175.510 0.158 0.000 1.043 349 N CA 1.348 54.501 53.050 0.172 0.000 0.782 349 N CB -0.463 38.122 38.487 0.163 0.000 0.912 349 N HN 0.569 nan 8.380 nan 0.000 0.556 350 R N -2.025 118.579 120.500 0.173 0.000 2.728 350 R HA 0.606 4.948 4.340 0.004 0.000 0.274 350 R C -1.580 174.852 176.300 0.220 0.000 1.032 350 R CA -1.034 55.166 56.100 0.168 0.000 0.866 350 R CB 0.579 30.962 30.300 0.139 0.000 1.263 350 R HN 0.024 nan 8.270 nan 0.000 0.475 351 T N 1.846 116.523 114.554 0.205 0.000 2.841 351 T HA 0.710 5.062 4.350 0.004 0.000 0.283 351 T C -0.941 173.932 174.700 0.289 0.000 1.000 351 T CA -0.565 61.658 62.100 0.205 0.000 0.977 351 T CB 0.856 69.776 68.868 0.087 0.000 0.979 351 T HN 0.472 nan 8.240 nan 0.000 0.446 352 F N -0.305 119.660 119.950 0.026 0.000 2.726 352 F HA 0.882 5.411 4.527 0.003 0.000 0.324 352 F C -0.768 175.040 175.800 0.014 0.000 1.140 352 F CA -1.758 56.254 58.000 0.020 0.000 0.964 352 F CB 1.051 40.066 39.000 0.025 0.000 1.399 352 F HN 0.350 nan 8.300 nan 0.000 0.491 353 E N 0.929 121.159 120.200 0.050 0.000 2.055 353 E HA 0.546 4.898 4.350 0.004 0.000 0.274 353 E C -0.002 176.546 176.600 -0.087 0.000 0.949 353 E CA -0.284 56.067 56.400 -0.081 0.000 0.775 353 E CB 0.741 30.456 29.700 0.026 0.000 1.097 353 E HN 0.990 nan 8.360 nan 0.000 0.404 354 G N 3.273 111.897 108.800 -0.294 0.000 2.543 354 G HA2 0.235 4.198 3.960 0.004 0.000 0.290 354 G HA3 0.235 4.198 3.960 0.004 0.000 0.290 354 G C 1.016 175.856 174.900 -0.100 0.000 1.310 354 G CA -0.425 44.583 45.100 -0.155 0.000 1.025 354 G HN 0.680 nan 8.290 nan 0.000 0.502 355 I N -1.879 118.564 120.570 -0.212 0.000 2.614 355 I HA 0.070 4.242 4.170 0.004 0.000 0.258 355 I C 2.057 178.159 176.117 -0.025 0.000 1.189 355 I CA 1.469 62.588 61.300 -0.302 0.000 1.462 355 I CB -0.141 37.267 38.000 -0.986 0.000 1.092 355 I HN 0.303 nan 8.210 nan 0.000 0.442 356 A N 0.643 123.406 122.820 -0.094 0.000 2.431 356 A HA 0.681 5.003 4.320 0.004 0.000 0.239 356 A C 0.893 178.344 177.584 -0.223 0.000 1.230 356 A CA 0.326 52.227 52.037 -0.227 0.000 0.928 356 A CB -0.027 18.677 19.000 -0.493 0.000 1.006 356 A HN 0.604 nan 8.150 nan 0.000 0.520 357 G N -1.058 107.636 108.800 -0.177 0.000 2.353 357 G HA2 0.193 4.155 3.960 0.004 0.000 0.424 357 G HA3 0.193 4.155 3.960 0.004 0.000 0.424 357 G C -1.378 173.398 174.900 -0.207 0.000 1.320 357 G CA -1.061 43.941 45.100 -0.164 0.000 0.995 357 G HN 0.146 nan 8.290 nan 0.000 0.580 358 Q N -0.730 118.966 119.800 -0.173 0.000 2.304 358 Q HA 0.285 4.627 4.340 0.004 0.000 0.315 358 Q C 0.251 176.093 176.000 -0.263 0.000 1.075 358 Q CA 0.505 56.190 55.803 -0.197 0.000 0.988 358 Q CB 1.075 29.738 28.738 -0.123 0.000 1.146 358 Q HN 0.746 nan 8.270 nan 0.000 0.383 359 V N 2.216 121.887 119.914 -0.404 0.000 2.531 359 V HA 0.366 4.489 4.120 0.004 0.000 0.301 359 V C -0.362 175.633 176.094 -0.165 0.000 1.034 359 V CA -0.599 61.455 62.300 -0.410 0.000 0.865 359 V CB 2.232 33.526 31.823 -0.881 0.000 0.995 359 V HN 0.695 nan 8.190 nan 0.000 0.424 360 S N 5.293 121.007 115.700 0.024 0.000 2.605 360 S HA 0.701 5.173 4.470 0.004 0.000 0.308 360 S C -0.682 174.070 174.600 0.255 0.000 1.113 360 S CA -0.382 57.934 58.200 0.193 0.000 1.049 360 S CB 1.350 64.678 63.200 0.213 0.000 1.001 360 S HN 0.473 nan 8.310 nan 0.000 0.480 361 I N 4.118 124.810 120.570 0.203 0.000 2.359 361 I HA 0.286 4.458 4.170 0.004 0.000 0.294 361 I C 0.385 176.481 176.117 -0.035 0.000 0.987 361 I CA -0.727 60.593 61.300 0.033 0.000 1.225 361 I CB 1.106 39.145 38.000 0.065 0.000 1.366 361 I HN 0.608 nan 8.210 nan 0.000 0.466 362 D N 5.168 125.346 120.400 -0.369 0.000 2.414 362 D HA 0.208 4.850 4.640 0.004 0.000 0.251 362 D C 1.163 177.348 176.300 -0.191 0.000 1.252 362 D CA -0.254 53.530 54.000 -0.360 0.000 0.999 362 D CB 0.433 40.725 40.800 -0.846 0.000 1.093 362 D HN 0.487 nan 8.370 nan 0.000 0.515 363 A N -0.232 122.538 122.820 -0.084 0.000 2.024 363 A HA -0.241 4.081 4.320 0.004 0.000 0.220 363 A C 1.811 179.336 177.584 -0.099 0.000 1.164 363 A CA 1.805 53.847 52.037 0.009 0.000 0.643 363 A CB -0.977 18.054 19.000 0.052 0.000 0.806 363 A HN 0.612 nan 8.150 nan 0.000 0.451 364 N N -1.141 117.337 118.700 -0.370 0.000 2.322 364 N HA 0.216 4.958 4.740 0.004 0.000 0.194 364 N C 0.888 175.536 175.510 -1.437 0.000 1.126 364 N CA 1.038 53.694 53.050 -0.656 0.000 0.845 364 N CB 0.039 38.281 38.487 -0.409 0.000 0.976 364 N HN 0.550 nan 8.380 nan 0.000 0.475 365 G N 0.002 107.890 108.800 -1.520 0.000 2.136 365 G HA2 -0.207 3.755 3.960 0.004 0.000 0.242 365 G HA3 -0.207 3.755 3.960 0.004 0.000 0.242 365 G C -0.936 173.500 174.900 -0.775 0.000 0.989 365 G CA 0.103 44.107 45.100 -1.827 0.000 0.682 365 G HN 0.404 nan 8.290 nan 0.000 0.522 366 D N -0.264 119.784 120.400 -0.587 0.000 2.278 366 D HA 0.505 5.147 4.640 0.004 0.000 0.245 366 D C 0.584 176.670 176.300 -0.357 0.000 1.052 366 D CA -0.707 53.053 54.000 -0.400 0.000 0.834 366 D CB 1.444 42.025 40.800 -0.365 0.000 1.194 366 D HN 0.319 nan 8.370 nan 0.000 0.481 367 R N 2.119 122.483 120.500 -0.227 0.000 2.484 367 R HA 0.025 4.367 4.340 0.004 0.000 0.293 367 R C -1.008 175.217 176.300 -0.127 0.000 1.023 367 R CA 0.122 56.140 56.100 -0.137 0.000 1.037 367 R CB -0.392 29.855 30.300 -0.088 0.000 0.951 367 R HN 0.336 nan 8.270 nan 0.000 0.418 368 Y N 2.173 122.448 120.300 -0.041 0.000 2.497 368 Y HA 0.304 4.857 4.550 0.004 0.000 0.334 368 Y C 1.409 177.286 175.900 -0.038 0.000 1.199 368 Y CA 1.104 59.196 58.100 -0.013 0.000 1.425 368 Y CB 1.226 39.682 38.460 -0.006 0.000 1.291 368 Y HN 0.804 nan 8.280 nan 0.000 0.562 369 G N 2.241 111.158 108.800 0.195 0.000 2.452 369 G HA2 0.449 4.411 3.960 0.004 0.000 0.324 369 G HA3 0.449 4.411 3.960 0.004 0.000 0.324 369 G C -1.639 173.220 174.900 -0.068 0.000 1.214 369 G CA -0.770 44.311 45.100 -0.032 0.000 0.947 369 G HN 0.494 nan 8.290 nan 0.000 0.478 370 D N 0.545 120.715 120.400 -0.383 0.000 2.375 370 D HA 0.555 5.197 4.640 0.004 0.000 0.247 370 D C -0.701 175.252 176.300 -0.578 0.000 1.061 370 D CA 0.108 53.909 54.000 -0.332 0.000 0.834 370 D CB 2.021 42.620 40.800 -0.337 0.000 1.247 370 D HN 0.169 nan 8.370 nan 0.000 0.489 371 F N 0.013 119.909 119.950 -0.090 0.000 2.618 371 F HA 0.560 5.090 4.527 0.004 0.000 0.332 371 F C 0.693 176.438 175.800 -0.093 0.000 1.061 371 F CA -0.679 57.284 58.000 -0.062 0.000 0.974 371 F CB 1.831 40.850 39.000 0.032 0.000 1.310 371 F HN 0.016 nan 8.300 nan 0.000 0.491 372 S N 0.199 115.987 115.700 0.147 0.000 2.570 372 S HA 0.760 5.232 4.470 0.004 0.000 0.286 372 S C -1.377 173.319 174.600 0.160 0.000 1.099 372 S CA -0.745 57.504 58.200 0.081 0.000 0.913 372 S CB 2.261 65.457 63.200 -0.007 0.000 1.085 372 S HN 0.289 nan 8.310 nan 0.000 0.480 373 V N 2.745 122.768 119.914 0.180 0.000 2.448 373 V HA 0.522 4.645 4.120 0.004 0.000 0.295 373 V C -0.646 175.544 176.094 0.161 0.000 1.025 373 V CA -0.510 61.924 62.300 0.223 0.000 0.859 373 V CB 1.307 33.328 31.823 0.331 0.000 0.988 373 V HN 0.757 nan 8.190 nan 0.000 0.431 374 I N 4.290 124.949 120.570 0.149 0.000 2.330 374 I HA 0.746 4.918 4.170 0.004 0.000 0.289 374 I C 0.320 176.509 176.117 0.120 0.000 1.001 374 I CA -0.135 61.246 61.300 0.134 0.000 1.193 374 I CB 1.511 39.604 38.000 0.154 0.000 1.345 374 I HN 0.767 nan 8.210 nan 0.000 0.461 375 A N 6.949 129.835 122.820 0.110 0.000 2.469 375 A HA 0.695 5.018 4.320 0.004 0.000 0.299 375 A C -0.684 176.965 177.584 0.107 0.000 1.098 375 A CA -0.772 51.320 52.037 0.090 0.000 0.737 375 A CB 1.815 20.854 19.000 0.066 0.000 1.312 375 A HN 0.745 nan 8.150 nan 0.000 0.414 376 M N 2.340 122.002 119.600 0.104 0.000 2.156 376 M HA 0.227 4.709 4.480 0.004 0.000 0.345 376 M C 0.735 177.078 176.300 0.071 0.000 1.398 376 M CA 0.323 55.686 55.300 0.104 0.000 1.148 376 M CB 0.366 33.017 32.600 0.086 0.000 1.663 376 M HN 0.769 nan 8.290 nan 0.000 0.464 377 T N -0.147 114.452 114.554 0.074 0.000 3.163 377 T HA 0.206 4.558 4.350 0.004 0.000 0.252 377 T C -0.063 174.665 174.700 0.047 0.000 1.056 377 T CA -0.349 61.786 62.100 0.059 0.000 0.947 377 T CB -0.217 68.688 68.868 0.062 0.000 1.016 377 T HN 0.713 nan 8.240 nan 0.000 0.554 378 D N 0.618 121.042 120.400 0.040 0.000 2.474 378 D HA 0.110 4.752 4.640 0.004 0.000 0.234 378 D C 0.887 177.183 176.300 -0.008 0.000 1.323 378 D CA -0.223 53.792 54.000 0.025 0.000 0.915 378 D CB 1.360 42.184 40.800 0.041 0.000 1.487 378 D HN -0.034 nan 8.370 nan 0.000 0.524 379 V N 2.506 122.400 119.914 -0.034 0.000 2.392 379 V HA -0.203 3.919 4.120 0.004 0.000 0.249 379 V C 2.429 178.447 176.094 -0.126 0.000 1.059 379 V CA 1.976 64.218 62.300 -0.097 0.000 1.051 379 V CB -0.303 31.471 31.823 -0.082 0.000 0.658 379 V HN 0.595 nan 8.190 nan 0.000 0.455 380 E N 0.628 120.791 120.200 -0.061 0.000 2.023 380 E HA -0.266 4.086 4.350 0.004 0.000 0.196 380 E C 2.232 178.806 176.600 -0.043 0.000 1.003 380 E CA 1.912 58.286 56.400 -0.043 0.000 0.809 380 E CB -0.172 29.526 29.700 -0.003 0.000 0.755 380 E HN 0.533 nan 8.360 nan 0.000 0.449 381 A N -0.168 122.652 122.820 -0.000 0.000 1.854 381 A HA 0.121 4.443 4.320 0.004 0.000 0.214 381 A C 1.940 179.588 177.584 0.107 0.000 1.192 381 A CA 1.990 54.061 52.037 0.058 0.000 0.611 381 A CB -0.445 18.602 19.000 0.078 0.000 0.832 381 A HN 0.613 nan 8.150 nan 0.000 0.442 382 G N -2.336 106.514 108.800 0.083 0.000 2.148 382 G HA2 -0.115 3.847 3.960 0.004 0.000 0.157 382 G HA3 -0.115 3.847 3.960 0.004 0.000 0.157 382 G C 0.170 175.286 174.900 0.360 0.000 1.012 382 G CA 0.126 45.357 45.100 0.217 0.000 0.677 382 G HN 0.584 nan 8.290 nan 0.000 0.506 383 T N 1.928 116.598 114.554 0.194 0.000 2.761 383 T HA 0.393 4.745 4.350 0.004 0.000 0.287 383 T C 0.391 175.181 174.700 0.151 0.000 0.931 383 T CA 0.661 62.854 62.100 0.155 0.000 1.164 383 T CB 0.687 69.615 68.868 0.100 0.000 0.876 383 T HN 0.444 nan 8.240 nan 0.000 0.534 384 Q N 3.185 123.083 119.800 0.165 0.000 2.307 384 Q HA 0.458 4.801 4.340 0.004 0.000 0.262 384 Q C -0.030 176.040 176.000 0.117 0.000 0.961 384 Q CA -0.710 55.186 55.803 0.154 0.000 0.882 384 Q CB 1.665 30.518 28.738 0.191 0.000 1.264 384 Q HN 0.745 nan 8.270 nan 0.000 0.446 385 E N 0.054 120.317 120.200 0.105 0.000 2.383 385 E HA 0.402 4.754 4.350 0.004 0.000 0.275 385 E C -1.025 175.627 176.600 0.087 0.000 0.918 385 E CA -1.041 55.412 56.400 0.089 0.000 0.764 385 E CB 1.194 30.937 29.700 0.072 0.000 1.252 385 E HN 0.186 nan 8.360 nan 0.000 0.449 386 V N 3.089 123.049 119.914 0.077 0.000 2.509 386 V HA -0.088 4.035 4.120 0.004 0.000 0.297 386 V C 1.015 177.145 176.094 0.061 0.000 1.014 386 V CA 0.335 62.676 62.300 0.069 0.000 1.127 386 V CB -0.084 31.765 31.823 0.044 0.000 0.925 386 V HN 0.691 nan 8.190 nan 0.000 0.480 387 I N 3.480 124.098 120.570 0.080 0.000 2.731 387 I HA 0.284 4.456 4.170 0.004 0.000 0.260 387 I C 1.172 177.312 176.117 0.039 0.000 1.138 387 I CA 1.092 62.440 61.300 0.080 0.000 1.461 387 I CB -0.594 37.481 38.000 0.125 0.000 1.128 387 I HN 0.717 nan 8.210 nan 0.000 0.438 388 G N 0.392 109.210 108.800 0.029 0.000 2.690 388 G HA2 0.543 4.505 3.960 0.004 0.000 0.293 388 G HA3 0.543 4.505 3.960 0.004 0.000 0.293 388 G C -1.773 172.991 174.900 -0.226 0.000 1.399 388 G CA -0.365 44.613 45.100 -0.204 0.000 0.890 388 G HN -0.071 nan 8.290 nan 0.000 0.485 389 D N -0.553 119.590 120.400 -0.429 0.000 2.619 389 D HA 0.410 5.052 4.640 0.004 0.000 0.241 389 D C -1.587 174.506 176.300 -0.345 0.000 1.087 389 D CA -0.195 53.605 54.000 -0.334 0.000 0.851 389 D CB 2.867 43.448 40.800 -0.364 0.000 1.474 389 D HN 0.305 nan 8.370 nan 0.000 0.478 390 Y N 1.120 121.234 120.300 -0.309 0.000 2.376 390 Y HA 0.467 5.019 4.550 0.003 0.000 0.340 390 Y C -1.500 174.233 175.900 -0.278 0.000 0.965 390 Y CA -1.045 57.031 58.100 -0.041 0.000 1.078 390 Y CB 0.890 39.520 38.460 0.283 0.000 1.193 390 Y HN 0.166 nan 8.280 nan 0.000 0.452 391 F N 5.109 124.733 119.950 -0.543 0.000 2.325 391 F HA 0.377 4.906 4.527 0.003 0.000 0.369 391 F C 1.258 176.725 175.800 -0.555 0.000 1.095 391 F CA -0.429 57.338 58.000 -0.389 0.000 1.082 391 F CB 1.395 40.223 39.000 -0.285 0.000 1.289 391 F HN 0.797 nan 8.300 nan 0.000 0.462 392 G N 2.784 111.513 108.800 -0.118 0.000 2.505 392 G HA2 -0.314 3.648 3.960 0.004 0.000 0.220 392 G HA3 -0.314 3.648 3.960 0.004 0.000 0.220 392 G C 1.746 176.642 174.900 -0.007 0.000 1.145 392 G CA 1.011 46.178 45.100 0.112 0.000 0.761 392 G HN 0.562 nan 8.290 nan 0.000 0.571 393 K N 0.313 120.563 120.400 -0.251 0.000 1.985 393 K HA -0.087 4.236 4.320 0.004 0.000 0.210 393 K C 2.518 178.917 176.600 -0.336 0.000 1.047 393 K CA 1.593 57.470 56.287 -0.685 0.000 0.932 393 K CB -0.185 31.892 32.500 -0.705 0.000 0.716 393 K HN 0.401 nan 8.250 nan 0.000 0.439 394 E N -0.970 119.095 120.200 -0.225 0.000 2.150 394 E HA -0.075 4.278 4.350 0.004 0.000 0.193 394 E C 0.832 177.363 176.600 -0.115 0.000 0.985 394 E CA 0.703 57.005 56.400 -0.162 0.000 0.814 394 E CB -0.026 29.572 29.700 -0.169 0.000 0.752 394 E HN 0.636 nan 8.360 nan 0.000 0.466 395 G N 1.838 110.530 108.800 -0.179 0.000 2.198 395 G HA2 -0.315 3.648 3.960 0.004 0.000 0.257 395 G HA3 -0.315 3.648 3.960 0.004 0.000 0.257 395 G C -0.220 174.652 174.900 -0.046 0.000 1.042 395 G CA 0.224 45.261 45.100 -0.105 0.000 0.791 395 G HN 0.118 nan 8.290 nan 0.000 0.502 396 R N -0.913 119.479 120.500 -0.180 0.000 2.494 396 R HA 0.622 4.964 4.340 0.004 0.000 0.305 396 R C -0.775 175.637 176.300 0.188 0.000 0.959 396 R CA -0.863 55.277 56.100 0.067 0.000 0.864 396 R CB 1.561 31.880 30.300 0.032 0.000 1.159 396 R HN 0.196 nan 8.270 nan 0.000 0.446 397 F N 2.933 123.062 119.950 0.299 0.000 2.421 397 F HA 0.310 4.839 4.527 0.004 0.000 0.337 397 F C -0.529 175.386 175.800 0.192 0.000 1.105 397 F CA -0.434 57.774 58.000 0.347 0.000 1.049 397 F CB 1.235 40.440 39.000 0.343 0.000 1.139 397 F HN 0.534 nan 8.300 nan 0.000 0.479 398 E N 6.581 126.350 120.200 -0.720 0.000 2.311 398 E HA 0.281 4.633 4.350 0.004 0.000 0.281 398 E C -1.204 175.076 176.600 -0.534 0.000 0.905 398 E CA -1.133 55.029 56.400 -0.398 0.000 0.778 398 E CB 1.478 31.120 29.700 -0.096 0.000 1.240 398 E HN 0.408 nan 8.360 nan 0.000 0.410 399 M N 1.714 121.138 119.600 -0.295 0.000 2.131 399 M HA 0.241 4.724 4.480 0.004 0.000 0.283 399 M C 0.510 176.760 176.300 -0.084 0.000 1.225 399 M CA 0.413 55.624 55.300 -0.149 0.000 1.153 399 M CB -0.301 32.308 32.600 0.015 0.000 1.380 399 M HN 0.604 nan 8.290 nan 0.000 0.458 400 R N -0.030 120.451 120.500 -0.032 0.000 2.668 400 R HA 0.564 4.906 4.340 0.004 0.000 0.279 400 R C -1.942 174.364 176.300 0.011 0.000 0.976 400 R CA -1.450 54.644 56.100 -0.010 0.000 0.978 400 R CB 0.384 30.684 30.300 -0.000 0.000 1.133 400 R HN 0.480 nan 8.270 nan 0.000 0.484 401 P HA 0.000 nan 4.420 nan 0.000 0.216 401 P CA 0.000 63.109 63.100 0.015 0.000 0.800 401 P CB 0.000 31.706 31.700 0.009 0.000 0.726