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 2oxv_1_A DATA FIRST_RESID 17 DATA SEQUENCE SQGVIGIFGD YAKAHDLAVG EVSKLVKKAL SNEYPQLSFR YRDSIKKTEI DATA SEQUENCE NEALKKIDPD LGGTLFVSNS SIKPDGGIVE VKDDYGEWRV VLVAEAKHQG DATA SEQUENCE KDIINIRNGL LVGKRGDQDL MTAGNAIERS HKNISEIANF MLSESHFPYV DATA SEQUENCE LFLEGSNFLT ENISITRPDG RVVNLEYNSG ILNRLDRLTA ANYGMPINSN DATA SEQUENCE LCINKFVNHK DKSIMLQAAS IYTQGDGREW DSKIMFEIMF DISTTSLRVL DATA SEQUENCE GRDLFEQLTS K 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 17 S HA 0.000 nan 4.470 nan 0.000 0.327 17 S C 0.000 174.622 174.600 0.036 0.000 1.055 17 S CA 0.000 58.225 58.200 0.041 0.000 1.107 17 S CB 0.000 63.224 63.200 0.040 0.000 0.593 18 Q N 3.117 122.943 119.800 0.044 0.000 2.962 18 Q HA 0.425 4.766 4.340 0.001 0.000 0.251 18 Q C 1.311 177.327 176.000 0.026 0.000 1.380 18 Q CA 1.344 57.170 55.803 0.039 0.000 0.926 18 Q CB -0.768 28.003 28.738 0.055 0.000 1.704 18 Q HN 0.903 nan 8.270 nan 0.000 0.563 19 G N 1.298 110.110 108.800 0.020 0.000 2.565 19 G HA2 -0.423 3.537 3.960 0.001 0.000 0.295 19 G HA3 -0.423 3.537 3.960 0.001 0.000 0.295 19 G C 0.885 175.791 174.900 0.012 0.000 1.165 19 G CA 1.236 46.343 45.100 0.011 0.000 0.977 19 G HN 0.861 nan 8.290 nan 0.000 0.546 20 V N -0.213 119.721 119.914 0.032 0.000 2.594 20 V HA 0.022 4.142 4.120 0.001 0.000 0.253 20 V C 2.809 179.018 176.094 0.191 0.000 1.069 20 V CA 2.583 64.931 62.300 0.080 0.000 1.082 20 V CB -0.791 31.161 31.823 0.215 0.000 0.680 20 V HN 0.684 nan 8.190 nan 0.000 0.469 21 I N 2.005 122.635 120.570 0.100 0.000 2.208 21 I HA -0.148 4.023 4.170 0.001 0.000 0.245 21 I C 2.793 179.004 176.117 0.157 0.000 1.097 21 I CA 1.851 63.219 61.300 0.115 0.000 1.363 21 I CB -1.039 36.929 38.000 -0.053 0.000 1.051 21 I HN 0.457 nan 8.210 nan 0.000 0.413 22 G N 1.071 109.913 108.800 0.070 0.000 2.418 22 G HA2 -0.198 3.762 3.960 0.001 0.000 0.217 22 G HA3 -0.198 3.762 3.960 0.001 0.000 0.217 22 G C 1.677 176.568 174.900 -0.014 0.000 1.158 22 G CA 0.683 45.805 45.100 0.037 0.000 0.771 22 G HN 0.324 nan 8.290 nan 0.000 0.545 23 I N -0.388 120.140 120.570 -0.069 0.000 2.163 23 I HA -0.087 4.084 4.170 0.001 0.000 0.240 23 I C 2.468 178.435 176.117 -0.251 0.000 1.081 23 I CA 0.877 62.065 61.300 -0.187 0.000 1.353 23 I CB -0.308 37.505 38.000 -0.311 0.000 1.054 23 I HN 0.058 nan 8.210 nan 0.000 0.407 24 F N 1.103 120.911 119.950 -0.238 0.000 2.126 24 F HA -0.151 4.376 4.527 0.000 0.000 0.299 24 F C 2.577 178.038 175.800 -0.565 0.000 1.096 24 F CA 1.640 59.372 58.000 -0.446 0.000 1.255 24 F CB -1.316 37.289 39.000 -0.658 0.000 0.997 24 F HN 0.037 nan 8.300 nan 0.000 0.479 25 G N -0.808 107.814 108.800 -0.296 0.000 2.442 25 G HA2 -0.342 3.618 3.960 0.001 0.000 0.219 25 G HA3 -0.342 3.618 3.960 0.001 0.000 0.219 25 G C 1.271 176.125 174.900 -0.077 0.000 1.141 25 G CA 1.342 46.340 45.100 -0.170 0.000 0.763 25 G HN 0.364 nan 8.290 nan 0.000 0.554 26 D N -1.230 119.137 120.400 -0.054 0.000 2.144 26 D HA -0.134 4.507 4.640 0.001 0.000 0.200 26 D C 1.972 178.248 176.300 -0.040 0.000 0.978 26 D CA 0.541 54.515 54.000 -0.043 0.000 0.833 26 D CB -0.230 40.543 40.800 -0.044 0.000 0.961 26 D HN 0.337 nan 8.370 nan 0.000 0.470 27 Y N 0.737 120.954 120.300 -0.139 0.000 2.181 27 Y HA -0.126 4.424 4.550 0.001 0.000 0.288 27 Y C 2.139 178.032 175.900 -0.012 0.000 1.146 27 Y CA 1.909 59.968 58.100 -0.067 0.000 1.164 27 Y CB -0.586 37.822 38.460 -0.086 0.000 0.982 27 Y HN 0.028 nan 8.280 nan 0.000 0.515 28 A N 0.312 123.120 122.820 -0.019 0.000 1.902 28 A HA -0.212 4.109 4.320 0.001 0.000 0.217 28 A C 2.320 179.847 177.584 -0.095 0.000 1.181 28 A CA 1.928 53.926 52.037 -0.065 0.000 0.623 28 A CB -0.759 18.205 19.000 -0.059 0.000 0.818 28 A HN 0.504 nan 8.150 nan 0.000 0.443 29 K N -0.375 119.973 120.400 -0.086 0.000 2.026 29 K HA -0.087 4.234 4.320 0.001 0.000 0.208 29 K C 2.134 178.638 176.600 -0.161 0.000 1.048 29 K CA 1.164 57.401 56.287 -0.083 0.000 0.929 29 K CB -0.327 32.140 32.500 -0.054 0.000 0.713 29 K HN 0.368 nan 8.250 nan 0.000 0.439 30 A N 0.540 123.205 122.820 -0.258 0.000 2.024 30 A HA -0.162 4.159 4.320 0.001 0.000 0.220 30 A C 1.235 178.445 177.584 -0.623 0.000 1.164 30 A CA 1.364 53.143 52.037 -0.430 0.000 0.643 30 A CB -0.444 18.237 19.000 -0.531 0.000 0.806 30 A HN 0.413 nan 8.150 nan 0.000 0.451 31 H N -1.897 117.000 119.070 -0.288 0.000 2.592 31 H HA 0.121 4.677 4.556 0.000 0.000 0.279 31 H C -0.172 175.059 175.328 -0.163 0.000 1.089 31 H CA 0.233 56.124 56.048 -0.262 0.000 1.150 31 H CB 0.065 29.580 29.762 -0.412 0.000 1.575 31 H HN 0.515 nan 8.280 nan 0.000 0.547 32 D N 1.348 121.709 120.400 -0.064 0.000 2.706 32 D HA -0.194 4.446 4.640 0.001 0.000 0.230 32 D C -0.210 176.083 176.300 -0.012 0.000 1.184 32 D CA 0.115 54.098 54.000 -0.029 0.000 0.628 32 D CB -1.348 39.440 40.800 -0.020 0.000 1.019 32 D HN 0.374 nan 8.370 nan 0.000 0.415 33 L N -0.295 120.918 121.223 -0.018 0.000 2.559 33 L HA 0.171 4.512 4.340 0.001 0.000 0.282 33 L C 1.486 178.343 176.870 -0.023 0.000 1.232 33 L CA 0.361 55.190 54.840 -0.019 0.000 0.885 33 L CB 0.149 42.200 42.059 -0.014 0.000 1.131 33 L HN 0.278 nan 8.230 nan 0.000 0.498 34 A N 3.116 125.923 122.820 -0.022 0.000 2.346 34 A HA 0.188 4.508 4.320 0.001 0.000 0.252 34 A C 1.091 178.645 177.584 -0.049 0.000 1.089 34 A CA -0.172 51.853 52.037 -0.021 0.000 0.797 34 A CB 0.876 19.874 19.000 -0.003 0.000 1.047 34 A HN 0.672 nan 8.150 nan 0.000 0.494 35 V N 2.299 122.170 119.914 -0.072 0.000 2.324 35 V HA -0.200 3.920 4.120 0.001 0.000 0.250 35 V C 2.229 178.297 176.094 -0.042 0.000 1.060 35 V CA 3.162 65.397 62.300 -0.108 0.000 1.042 35 V CB -1.056 30.695 31.823 -0.120 0.000 0.650 35 V HN 1.103 nan 8.190 nan 0.000 0.450 36 G N -1.125 107.669 108.800 -0.010 0.000 2.422 36 G HA2 -0.204 3.756 3.960 0.001 0.000 0.218 36 G HA3 -0.204 3.756 3.960 0.001 0.000 0.218 36 G C 1.452 176.287 174.900 -0.107 0.000 1.146 36 G CA 0.748 45.852 45.100 0.007 0.000 0.769 36 G HN 0.544 nan 8.290 nan 0.000 0.547 37 E N 0.348 120.497 120.200 -0.085 0.000 2.208 37 E HA -0.027 4.323 4.350 0.001 0.000 0.193 37 E C 2.812 179.379 176.600 -0.055 0.000 0.988 37 E CA 0.344 56.684 56.400 -0.100 0.000 0.828 37 E CB -0.237 29.430 29.700 -0.055 0.000 0.763 37 E HN 0.336 nan 8.360 nan 0.000 0.478 38 V N 1.117 121.020 119.914 -0.019 0.000 2.427 38 V HA -0.190 3.930 4.120 0.001 0.000 0.248 38 V C 2.307 178.447 176.094 0.077 0.000 1.051 38 V CA 1.601 63.938 62.300 0.062 0.000 1.048 38 V CB -0.455 31.387 31.823 0.031 0.000 0.666 38 V HN 0.176 nan 8.190 nan 0.000 0.456 39 S N -0.264 115.440 115.700 0.007 0.000 2.382 39 S HA -0.214 4.257 4.470 0.001 0.000 0.228 39 S C 1.966 176.546 174.600 -0.032 0.000 1.027 39 S CA 1.482 59.704 58.200 0.036 0.000 0.991 39 S CB -0.252 63.038 63.200 0.150 0.000 0.823 39 S HN 0.614 nan 8.310 nan 0.000 0.469 40 K N 0.575 120.838 120.400 -0.229 0.000 2.148 40 K HA 0.003 4.323 4.320 0.001 0.000 0.204 40 K C 1.996 178.561 176.600 -0.058 0.000 1.050 40 K CA 0.732 56.869 56.287 -0.251 0.000 0.942 40 K CB -0.244 32.038 32.500 -0.364 0.000 0.724 40 K HN 0.173 nan 8.250 nan 0.000 0.446 41 L N 0.804 122.040 121.223 0.020 0.000 2.056 41 L HA -0.121 4.220 4.340 0.001 0.000 0.207 41 L C 1.964 178.926 176.870 0.154 0.000 1.078 41 L CA 1.340 56.233 54.840 0.088 0.000 0.749 41 L CB -0.159 41.983 42.059 0.138 0.000 0.901 41 L HN -0.117 nan 8.230 nan 0.000 0.433 42 V N -0.082 119.972 119.914 0.233 0.000 2.343 42 V HA -0.313 3.807 4.120 0.001 0.000 0.247 42 V C 2.640 178.740 176.094 0.009 0.000 1.051 42 V CA 2.051 64.453 62.300 0.171 0.000 1.036 42 V CB -0.722 31.129 31.823 0.048 0.000 0.654 42 V HN 0.511 nan 8.190 nan 0.000 0.451 43 K N 0.290 120.687 120.400 -0.006 0.000 2.032 43 K HA -0.246 4.075 4.320 0.001 0.000 0.209 43 K C 2.269 178.799 176.600 -0.117 0.000 1.048 43 K CA 1.806 58.065 56.287 -0.047 0.000 0.927 43 K CB -0.145 32.404 32.500 0.082 0.000 0.712 43 K HN 0.394 nan 8.250 nan 0.000 0.441 44 K N -0.127 120.225 120.400 -0.080 0.000 2.057 44 K HA -0.121 4.199 4.320 0.001 0.000 0.207 44 K C 2.129 178.582 176.600 -0.244 0.000 1.049 44 K CA 1.255 57.487 56.287 -0.092 0.000 0.931 44 K CB -0.129 32.352 32.500 -0.033 0.000 0.714 44 K HN 0.217 nan 8.250 nan 0.000 0.440 45 A N 1.259 123.792 122.820 -0.477 0.000 1.930 45 A HA -0.106 4.214 4.320 0.001 0.000 0.217 45 A C 2.088 179.584 177.584 -0.148 0.000 1.175 45 A CA 1.123 52.747 52.037 -0.688 0.000 0.627 45 A CB -0.529 18.037 19.000 -0.723 0.000 0.815 45 A HN 0.145 nan 8.150 nan 0.000 0.443 46 L N -0.400 120.738 121.223 -0.143 0.000 2.046 46 L HA -0.158 4.182 4.340 0.001 0.000 0.208 46 L C 2.812 179.495 176.870 -0.312 0.000 1.077 46 L CA 1.488 56.123 54.840 -0.342 0.000 0.747 46 L CB -0.443 40.918 42.059 -1.164 0.000 0.896 46 L HN 0.320 nan 8.230 nan 0.000 0.432 47 S N -0.243 115.290 115.700 -0.277 0.000 2.399 47 S HA -0.180 4.291 4.470 0.001 0.000 0.231 47 S C 1.684 176.364 174.600 0.132 0.000 1.022 47 S CA 1.517 59.786 58.200 0.116 0.000 0.983 47 S CB -0.364 62.931 63.200 0.158 0.000 0.803 47 S HN 0.408 nan 8.310 nan 0.000 0.480 48 N N 1.021 119.753 118.700 0.054 0.000 2.106 48 N HA -0.064 4.676 4.740 0.001 0.000 0.188 48 N C 1.782 177.310 175.510 0.030 0.000 1.029 48 N CA 1.072 54.166 53.050 0.074 0.000 0.848 48 N CB -0.024 38.538 38.487 0.126 0.000 1.007 48 N HN 0.230 nan 8.380 nan 0.000 0.423 49 E N -0.692 119.493 120.200 -0.025 0.000 2.072 49 E HA -0.109 4.241 4.350 0.001 0.000 0.191 49 E C -0.135 176.210 176.600 -0.426 0.000 0.985 49 E CA 0.982 57.234 56.400 -0.246 0.000 0.801 49 E CB -0.012 29.490 29.700 -0.331 0.000 0.750 49 E HN 0.527 nan 8.360 nan 0.000 0.452 50 Y N -0.301 120.085 120.300 0.144 0.000 2.837 50 Y HA 0.258 4.808 4.550 0.000 0.000 0.356 50 Y C -1.830 174.195 175.900 0.208 0.000 1.035 50 Y CA -2.202 56.012 58.100 0.190 0.000 1.165 50 Y CB 1.292 39.930 38.460 0.298 0.000 1.147 50 Y HN -0.019 nan 8.280 nan 0.000 0.628 51 P HA -0.149 nan 4.420 nan 0.000 0.222 51 P C 0.782 178.164 177.300 0.136 0.000 1.147 51 P CA 1.424 64.620 63.100 0.160 0.000 0.790 51 P CB 0.366 32.120 31.700 0.090 0.000 0.780 52 Q N -1.365 118.509 119.800 0.125 0.000 2.389 52 Q HA 0.088 4.429 4.340 0.001 0.000 0.204 52 Q C 0.695 176.703 176.000 0.014 0.000 0.944 52 Q CA 0.535 56.370 55.803 0.052 0.000 0.908 52 Q CB -0.262 28.489 28.738 0.021 0.000 1.002 52 Q HN 0.278 nan 8.270 nan 0.000 0.493 53 L N -0.043 121.214 121.223 0.056 0.000 2.387 53 L HA 0.420 4.761 4.340 0.001 0.000 0.266 53 L C -0.193 176.570 176.870 -0.178 0.000 1.059 53 L CA -0.771 53.979 54.840 -0.150 0.000 0.801 53 L CB 1.615 43.495 42.059 -0.299 0.000 1.223 53 L HN -0.121 nan 8.230 nan 0.000 0.456 54 S N 0.815 116.284 115.700 -0.385 0.000 2.449 54 S HA 0.677 5.148 4.470 0.001 0.000 0.310 54 S C -0.859 173.564 174.600 -0.295 0.000 1.096 54 S CA -0.474 57.619 58.200 -0.178 0.000 1.095 54 S CB 0.790 63.932 63.200 -0.098 0.000 1.007 54 S HN 0.215 nan 8.310 nan 0.000 0.474 55 F N 2.125 122.218 119.950 0.239 0.000 2.556 55 F HA 0.760 5.288 4.527 0.001 0.000 0.327 55 F C 0.516 176.506 175.800 0.317 0.000 1.059 55 F CA -1.039 57.141 58.000 0.299 0.000 0.953 55 F CB 1.644 40.751 39.000 0.178 0.000 1.227 55 F HN 0.506 nan 8.300 nan 0.000 0.478 56 R N 0.660 121.432 120.500 0.453 0.000 2.710 56 R HA 0.574 4.915 4.340 0.001 0.000 0.270 56 R C -2.440 173.966 176.300 0.176 0.000 1.021 56 R CA -0.960 55.249 56.100 0.182 0.000 0.889 56 R CB 1.783 31.968 30.300 -0.192 0.000 1.243 56 R HN 0.683 nan 8.270 nan 0.000 0.464 57 Y N 1.339 121.645 120.300 0.010 0.000 2.429 57 Y HA 0.644 5.194 4.550 0.000 0.000 0.342 57 Y C -1.020 174.854 175.900 -0.043 0.000 1.004 57 Y CA -0.975 57.126 58.100 0.003 0.000 1.075 57 Y CB 2.108 40.577 38.460 0.014 0.000 1.214 57 Y HN 0.822 nan 8.280 nan 0.000 0.455 58 R N 2.932 122.898 120.500 -0.891 0.000 2.651 58 R HA 0.271 4.611 4.340 0.001 0.000 0.278 58 R C -0.731 175.028 176.300 -0.903 0.000 1.010 58 R CA -0.472 55.247 56.100 -0.635 0.000 0.896 58 R CB 1.101 31.182 30.300 -0.366 0.000 1.211 58 R HN 0.846 nan 8.270 nan 0.000 0.456 59 D N 0.354 120.465 120.400 -0.481 0.000 2.360 59 D HA 0.080 4.720 4.640 0.001 0.000 0.210 59 D C -0.308 175.886 176.300 -0.176 0.000 1.047 59 D CA 0.053 53.881 54.000 -0.287 0.000 0.854 59 D CB 0.542 41.328 40.800 -0.022 0.000 0.936 59 D HN 0.343 nan 8.370 nan 0.000 0.514 60 S N -1.000 114.589 115.700 -0.185 0.000 2.588 60 S HA 0.665 5.135 4.470 0.001 0.000 0.269 60 S C -1.240 173.264 174.600 -0.160 0.000 1.157 60 S CA -1.102 57.015 58.200 -0.138 0.000 0.824 60 S CB 1.191 64.335 63.200 -0.093 0.000 1.126 60 S HN 0.092 nan 8.310 nan 0.000 0.464 61 I N 1.114 121.585 120.570 -0.166 0.000 2.534 61 I HA 0.410 4.580 4.170 0.001 0.000 0.288 61 I C -0.624 175.383 176.117 -0.183 0.000 1.077 61 I CA -0.883 60.282 61.300 -0.224 0.000 1.051 61 I CB 2.194 39.965 38.000 -0.381 0.000 1.234 61 I HN 0.460 nan 8.210 nan 0.000 0.425 62 K N 5.034 125.343 120.400 -0.152 0.000 2.237 62 K HA 0.236 4.557 4.320 0.001 0.000 0.270 62 K C 0.862 177.395 176.600 -0.111 0.000 1.015 62 K CA -0.453 55.772 56.287 -0.103 0.000 0.949 62 K CB 1.065 33.523 32.500 -0.070 0.000 0.976 62 K HN 0.418 nan 8.250 nan 0.000 0.472 63 K N 1.008 121.365 120.400 -0.071 0.000 2.280 63 K HA -0.109 4.211 4.320 0.001 0.000 0.202 63 K C 1.723 178.299 176.600 -0.039 0.000 1.047 63 K CA 1.576 57.831 56.287 -0.054 0.000 0.942 63 K CB -0.244 32.243 32.500 -0.021 0.000 0.739 63 K HN 0.791 nan 8.250 nan 0.000 0.457 64 T N -1.771 112.762 114.554 -0.035 0.000 2.821 64 T HA -0.078 4.273 4.350 0.001 0.000 0.267 64 T C 1.833 176.533 174.700 0.000 0.000 1.046 64 T CA 0.817 62.907 62.100 -0.018 0.000 1.139 64 T CB -0.023 68.836 68.868 -0.016 0.000 0.871 64 T HN 0.242 nan 8.240 nan 0.000 0.454 65 E N 0.357 120.546 120.200 -0.019 0.000 2.077 65 E HA -0.087 4.264 4.350 0.001 0.000 0.193 65 E C 2.099 178.757 176.600 0.097 0.000 0.989 65 E CA 1.038 57.455 56.400 0.028 0.000 0.800 65 E CB -0.070 29.598 29.700 -0.055 0.000 0.746 65 E HN 0.433 nan 8.360 nan 0.000 0.452 66 I N 1.644 122.201 120.570 -0.021 0.000 2.202 66 I HA -0.239 3.931 4.170 0.001 0.000 0.242 66 I C 1.940 178.135 176.117 0.129 0.000 1.091 66 I CA 1.059 62.411 61.300 0.087 0.000 1.368 66 I CB -1.426 36.561 38.000 -0.022 0.000 1.058 66 I HN 0.111 nan 8.210 nan 0.000 0.410 67 N N 0.986 119.721 118.700 0.058 0.000 2.104 67 N HA -0.227 4.514 4.740 0.001 0.000 0.190 67 N C 1.860 177.404 175.510 0.056 0.000 1.024 67 N CA 1.249 54.325 53.050 0.044 0.000 0.853 67 N CB -0.276 38.217 38.487 0.011 0.000 1.008 67 N HN 0.351 nan 8.380 nan 0.000 0.424 68 E N 0.623 120.865 120.200 0.071 0.000 2.106 68 E HA 0.041 4.392 4.350 0.001 0.000 0.192 68 E C 1.754 178.402 176.600 0.080 0.000 0.984 68 E CA 1.106 57.546 56.400 0.067 0.000 0.806 68 E CB -0.317 29.427 29.700 0.073 0.000 0.750 68 E HN 0.337 nan 8.360 nan 0.000 0.458 69 A N 0.010 122.913 122.820 0.137 0.000 1.930 69 A HA -0.112 4.209 4.320 0.001 0.000 0.217 69 A C 1.992 179.612 177.584 0.061 0.000 1.175 69 A CA 1.013 53.110 52.037 0.100 0.000 0.627 69 A CB -0.465 18.634 19.000 0.166 0.000 0.815 69 A HN 0.297 nan 8.150 nan 0.000 0.443 70 L N -0.113 121.157 121.223 0.079 0.000 2.056 70 L HA -0.066 4.274 4.340 0.001 0.000 0.207 70 L C 2.247 179.132 176.870 0.025 0.000 1.078 70 L CA 1.833 56.701 54.840 0.048 0.000 0.749 70 L CB -0.845 41.245 42.059 0.051 0.000 0.901 70 L HN 0.358 nan 8.230 nan 0.000 0.433 71 K N -0.530 119.885 120.400 0.025 0.000 2.097 71 K HA -0.184 4.136 4.320 0.001 0.000 0.206 71 K C 1.939 178.543 176.600 0.005 0.000 1.049 71 K CA 1.205 57.500 56.287 0.012 0.000 0.933 71 K CB -0.080 32.426 32.500 0.011 0.000 0.717 71 K HN 0.288 nan 8.250 nan 0.000 0.442 72 K N 0.392 120.796 120.400 0.006 0.000 2.280 72 K HA -0.088 4.232 4.320 0.001 0.000 0.202 72 K C 1.869 178.463 176.600 -0.011 0.000 1.047 72 K CA 0.780 57.063 56.287 -0.006 0.000 0.942 72 K CB 0.015 32.508 32.500 -0.013 0.000 0.739 72 K HN 0.103 nan 8.250 nan 0.000 0.457 73 I N 0.692 121.259 120.570 -0.006 0.000 2.277 73 I HA -0.071 4.099 4.170 0.001 0.000 0.243 73 I C 0.685 176.798 176.117 -0.005 0.000 1.094 73 I CA 1.139 62.434 61.300 -0.007 0.000 1.393 73 I CB -0.478 37.519 38.000 -0.004 0.000 1.078 73 I HN 0.144 nan 8.210 nan 0.000 0.417 74 D N 0.198 120.596 120.400 -0.002 0.000 2.871 74 D HA 0.120 4.760 4.640 0.001 0.000 0.209 74 D C -2.240 174.059 176.300 -0.001 0.000 1.292 74 D CA -1.261 52.738 54.000 -0.002 0.000 0.869 74 D CB 2.408 43.207 40.800 -0.002 0.000 1.663 74 D HN -0.171 nan 8.370 nan 0.000 0.557 75 P HA -0.134 nan 4.420 nan 0.000 0.218 75 P C 0.402 177.701 177.300 -0.003 0.000 1.146 75 P CA 1.021 64.119 63.100 -0.003 0.000 0.820 75 P CB 0.524 32.221 31.700 -0.004 0.000 0.778 76 D N -1.164 119.234 120.400 -0.002 0.000 2.355 76 D HA 0.062 4.702 4.640 0.001 0.000 0.218 76 D C 0.755 177.055 176.300 -0.000 0.000 1.004 76 D CA 0.375 54.374 54.000 -0.002 0.000 0.880 76 D CB -0.191 40.608 40.800 -0.001 0.000 0.911 76 D HN 0.142 nan 8.370 nan 0.000 0.528 77 L N -0.487 120.737 121.223 0.002 0.000 2.399 77 L HA 0.451 4.791 4.340 0.001 0.000 0.265 77 L C 1.593 178.467 176.870 0.007 0.000 1.089 77 L CA -0.039 54.805 54.840 0.006 0.000 0.802 77 L CB 0.610 42.674 42.059 0.009 0.000 1.180 77 L HN 0.201 nan 8.230 nan 0.000 0.454 78 G N 1.460 110.267 108.800 0.010 0.000 2.249 78 G HA2 -0.237 3.723 3.960 0.001 0.000 0.273 78 G HA3 -0.237 3.723 3.960 0.001 0.000 0.273 78 G C 0.831 175.723 174.900 -0.012 0.000 1.036 78 G CA 0.538 45.643 45.100 0.008 0.000 0.824 78 G HN 1.101 nan 8.290 nan 0.000 0.504 79 G N -0.881 107.906 108.800 -0.021 0.000 2.838 79 G HA2 0.406 4.366 3.960 0.001 0.000 0.210 79 G HA3 0.406 4.366 3.960 0.001 0.000 0.210 79 G C 0.864 175.709 174.900 -0.092 0.000 1.153 79 G CA 1.339 46.412 45.100 -0.045 0.000 0.778 79 G HN 1.368 nan 8.290 nan 0.000 0.539 80 T N -1.483 113.012 114.554 -0.097 0.000 2.867 80 T HA 0.671 5.022 4.350 0.001 0.000 0.282 80 T C -0.939 173.613 174.700 -0.246 0.000 1.000 80 T CA -0.793 61.173 62.100 -0.223 0.000 1.042 80 T CB 2.540 71.346 68.868 -0.102 0.000 0.973 80 T HN 0.158 nan 8.240 nan 0.000 0.465 81 L N 2.714 123.652 121.223 -0.475 0.000 2.845 81 L HA 0.413 4.753 4.340 0.001 0.000 0.253 81 L C -0.764 175.847 176.870 -0.431 0.000 0.959 81 L CA -0.525 54.141 54.840 -0.290 0.000 1.001 81 L CB 0.715 42.682 42.059 -0.153 0.000 1.374 81 L HN 0.739 nan 8.230 nan 0.000 0.469 82 F N 2.768 122.716 119.950 -0.003 0.000 2.262 82 F HA 0.278 4.806 4.527 0.001 0.000 0.292 82 F C 0.996 176.794 175.800 -0.003 0.000 1.081 82 F CA 0.329 58.328 58.000 -0.002 0.000 1.355 82 F CB 0.222 39.221 39.000 -0.002 0.000 1.069 82 F HN 0.123 nan 8.300 nan 0.000 0.506 83 V N 0.542 120.550 119.914 0.157 0.000 2.328 83 V HA 0.141 4.261 4.120 0.001 0.000 0.278 83 V C 0.774 176.890 176.094 0.036 0.000 1.021 83 V CA -0.339 62.011 62.300 0.083 0.000 0.838 83 V CB 1.024 32.893 31.823 0.077 0.000 0.999 83 V HN 0.170 nan 8.190 nan 0.000 0.447 84 S N 3.743 119.452 115.700 0.014 0.000 2.374 84 S HA -0.207 4.264 4.470 0.001 0.000 0.227 84 S C 1.544 176.140 174.600 -0.005 0.000 1.037 84 S CA 2.129 60.326 58.200 -0.005 0.000 1.024 84 S CB -0.224 62.971 63.200 -0.008 0.000 0.861 84 S HN 0.838 nan 8.310 nan 0.000 0.456 85 N N 1.598 120.298 118.700 0.001 0.000 2.346 85 N HA 0.106 4.846 4.740 0.001 0.000 0.225 85 N C -0.311 175.197 175.510 -0.003 0.000 1.144 85 N CA -0.203 52.844 53.050 -0.004 0.000 0.837 85 N CB -0.011 38.474 38.487 -0.003 0.000 1.069 85 N HN 0.352 nan 8.380 nan 0.000 0.487 86 S N -0.837 114.865 115.700 0.004 0.000 2.585 86 S HA 0.563 5.034 4.470 0.001 0.000 0.273 86 S C 0.308 174.900 174.600 -0.013 0.000 1.339 86 S CA -0.490 57.714 58.200 0.007 0.000 1.028 86 S CB 1.299 64.516 63.200 0.028 0.000 0.906 86 S HN 0.323 nan 8.310 nan 0.000 0.528 87 S N 0.302 115.992 115.700 -0.016 0.000 2.661 87 S HA 0.706 5.176 4.470 0.001 0.000 0.268 87 S C -1.073 173.508 174.600 -0.032 0.000 1.162 87 S CA -0.920 57.257 58.200 -0.039 0.000 0.817 87 S CB 0.188 63.360 63.200 -0.047 0.000 1.141 87 S HN 1.516 nan 8.310 nan 0.000 0.477 88 I N -1.891 118.648 120.570 -0.051 0.000 2.689 88 I HA 0.781 4.952 4.170 0.001 0.000 0.299 88 I C -1.105 174.987 176.117 -0.041 0.000 1.059 88 I CA -0.823 60.457 61.300 -0.033 0.000 1.055 88 I CB 2.125 40.109 38.000 -0.027 0.000 1.243 88 I HN 0.694 nan 8.210 nan 0.000 0.425 89 K N 4.398 124.788 120.400 -0.017 0.000 2.827 89 K HA 0.424 4.744 4.320 0.001 0.000 0.186 89 K C -2.680 173.920 176.600 -0.001 0.000 1.093 89 K CA -1.371 54.904 56.287 -0.020 0.000 0.993 89 K CB 0.907 33.401 32.500 -0.009 0.000 1.199 89 K HN 0.404 nan 8.250 nan 0.000 0.598 90 P HA -0.089 nan 4.420 nan 0.000 0.264 90 P C 0.303 177.606 177.300 0.006 0.000 1.193 90 P CA 0.129 63.229 63.100 -0.000 0.000 0.763 90 P CB 0.573 32.245 31.700 -0.047 0.000 0.810 91 D N 2.346 122.761 120.400 0.025 0.000 2.309 91 D HA -0.104 4.536 4.640 0.001 0.000 0.212 91 D C 1.480 177.811 176.300 0.053 0.000 0.968 91 D CA 1.296 55.322 54.000 0.043 0.000 0.882 91 D CB -0.746 40.087 40.800 0.055 0.000 0.918 91 D HN 0.493 nan 8.370 nan 0.000 0.503 92 G N -0.874 107.944 108.800 0.030 0.000 3.088 92 G HA2 0.423 4.383 3.960 0.001 0.000 0.217 92 G HA3 0.423 4.383 3.960 0.001 0.000 0.217 92 G C 0.945 175.933 174.900 0.146 0.000 1.159 92 G CA 0.246 45.380 45.100 0.057 0.000 0.760 92 G HN 0.698 nan 8.290 nan 0.000 0.550 93 G N -0.244 108.600 108.800 0.074 0.000 2.645 93 G HA2 -0.077 3.883 3.960 0.001 0.000 0.239 93 G HA3 -0.077 3.883 3.960 0.001 0.000 0.239 93 G C -0.722 174.104 174.900 -0.123 0.000 1.331 93 G CA -0.005 45.067 45.100 -0.048 0.000 0.890 93 G HN 0.662 nan 8.290 nan 0.000 0.572 94 I N -0.895 119.494 120.570 -0.302 0.000 2.686 94 I HA 0.592 4.762 4.170 0.001 0.000 0.295 94 I C 0.083 176.144 176.117 -0.093 0.000 1.114 94 I CA -0.798 60.410 61.300 -0.154 0.000 1.038 94 I CB 2.180 40.098 38.000 -0.136 0.000 1.238 94 I HN 0.540 nan 8.210 nan 0.000 0.420 95 V N 4.543 124.491 119.914 0.056 0.000 2.495 95 V HA 0.604 4.725 4.120 0.001 0.000 0.298 95 V C -0.325 175.880 176.094 0.185 0.000 1.031 95 V CA -0.585 61.807 62.300 0.153 0.000 0.871 95 V CB 1.841 33.771 31.823 0.178 0.000 0.988 95 V HN 0.740 nan 8.190 nan 0.000 0.432 96 E N 1.824 122.181 120.200 0.262 0.000 2.392 96 E HA 0.756 5.107 4.350 0.001 0.000 0.269 96 E C -1.610 175.259 176.600 0.449 0.000 0.924 96 E CA -0.719 55.888 56.400 0.344 0.000 0.784 96 E CB 3.051 32.982 29.700 0.384 0.000 1.292 96 E HN 0.421 nan 8.360 nan 0.000 0.447 97 V N 1.190 121.267 119.914 0.270 0.000 2.823 97 V HA 0.391 4.512 4.120 0.001 0.000 0.312 97 V C -1.226 174.665 176.094 -0.338 0.000 1.072 97 V CA -0.684 61.546 62.300 -0.116 0.000 0.937 97 V CB 1.919 33.531 31.823 -0.352 0.000 1.013 97 V HN 0.565 nan 8.190 nan 0.000 0.430 98 K N 3.742 123.665 120.400 -0.794 0.000 2.258 98 K HA 0.371 4.692 4.320 0.001 0.000 0.284 98 K C -0.413 175.855 176.600 -0.552 0.000 1.051 98 K CA -0.502 55.169 56.287 -1.025 0.000 0.923 98 K CB 0.714 32.430 32.500 -1.305 0.000 1.046 98 K HN 0.916 nan 8.250 nan 0.000 0.474 99 D N 2.207 122.374 120.400 -0.388 0.000 2.451 99 D HA 0.044 4.684 4.640 0.001 0.000 0.259 99 D C 0.287 176.436 176.300 -0.253 0.000 1.201 99 D CA -0.343 53.515 54.000 -0.237 0.000 1.028 99 D CB 0.557 41.317 40.800 -0.066 0.000 1.095 99 D HN 0.404 nan 8.370 nan 0.000 0.539 100 D N -1.238 118.984 120.400 -0.297 0.000 2.309 100 D HA -0.145 4.495 4.640 0.001 0.000 0.212 100 D C 0.994 177.044 176.300 -0.418 0.000 0.968 100 D CA 1.052 54.815 54.000 -0.395 0.000 0.882 100 D CB -0.218 40.286 40.800 -0.493 0.000 0.918 100 D HN 0.434 nan 8.370 nan 0.000 0.503 101 Y N -0.505 119.729 120.300 -0.110 0.000 2.466 101 Y HA 0.281 4.831 4.550 0.000 0.000 0.272 101 Y C 2.045 177.880 175.900 -0.109 0.000 1.169 101 Y CA 0.300 58.347 58.100 -0.088 0.000 1.285 101 Y CB 0.388 38.806 38.460 -0.070 0.000 1.078 101 Y HN 0.019 nan 8.280 nan 0.000 0.523 102 G N -0.445 108.318 108.800 -0.062 0.000 2.176 102 G HA2 -0.230 3.730 3.960 0.001 0.000 0.253 102 G HA3 -0.230 3.730 3.960 0.001 0.000 0.253 102 G C -0.009 174.777 174.900 -0.191 0.000 0.979 102 G CA -0.164 44.852 45.100 -0.141 0.000 0.641 102 G HN 0.209 nan 8.290 nan 0.000 0.530 103 E N -0.451 119.675 120.200 -0.124 0.000 2.301 103 E HA 0.427 4.777 4.350 0.001 0.000 0.275 103 E C -0.232 176.240 176.600 -0.213 0.000 1.030 103 E CA -0.631 55.721 56.400 -0.080 0.000 0.852 103 E CB 0.615 30.319 29.700 0.007 0.000 1.060 103 E HN 0.347 nan 8.360 nan 0.000 0.401 104 W N 2.679 123.988 121.300 0.015 0.000 2.322 104 W HA 0.213 4.874 4.660 0.001 0.000 0.307 104 W C 0.587 177.108 176.519 0.004 0.000 1.220 104 W CA -0.452 56.899 57.345 0.011 0.000 1.210 104 W CB 0.763 30.243 29.460 0.033 0.000 1.223 104 W HN -0.028 nan 8.180 nan 0.000 0.511 105 R N 2.816 123.426 120.500 0.182 0.000 2.494 105 R HA 0.430 4.770 4.340 0.001 0.000 0.305 105 R C -0.923 175.492 176.300 0.192 0.000 0.959 105 R CA -1.236 54.943 56.100 0.131 0.000 0.864 105 R CB 0.909 31.258 30.300 0.082 0.000 1.159 105 R HN 0.237 nan 8.270 nan 0.000 0.446 106 V N 3.486 123.504 119.914 0.173 0.000 2.529 106 V HA -0.015 4.106 4.120 0.001 0.000 0.292 106 V C 1.590 177.838 176.094 0.257 0.000 1.028 106 V CA 0.095 62.513 62.300 0.195 0.000 1.074 106 V CB 0.982 32.898 31.823 0.155 0.000 0.958 106 V HN 0.730 nan 8.190 nan 0.000 0.481 107 V N 2.890 122.922 119.914 0.196 0.000 3.645 107 V HA 0.546 4.666 4.120 0.001 0.000 0.275 107 V C 0.016 176.158 176.094 0.080 0.000 1.356 107 V CA 0.214 62.606 62.300 0.155 0.000 1.051 107 V CB 0.573 32.467 31.823 0.118 0.000 0.828 107 V HN 0.584 nan 8.190 nan 0.000 0.441 108 L N 0.395 121.650 121.223 0.053 0.000 2.643 108 L HA 0.743 5.083 4.340 0.001 0.000 0.257 108 L C -1.651 175.178 176.870 -0.069 0.000 0.922 108 L CA -0.226 54.598 54.840 -0.028 0.000 0.909 108 L CB 2.210 44.251 42.059 -0.031 0.000 1.424 108 L HN -0.103 nan 8.230 nan 0.000 0.422 109 V N 3.723 123.519 119.914 -0.196 0.000 2.525 109 V HA 0.959 5.080 4.120 0.001 0.000 0.299 109 V C -0.158 175.637 176.094 -0.497 0.000 1.034 109 V CA 0.009 62.124 62.300 -0.308 0.000 0.863 109 V CB 1.441 33.049 31.823 -0.359 0.000 0.999 109 V HN 1.015 nan 8.190 nan 0.000 0.423 110 A N 3.887 126.509 122.820 -0.331 0.000 2.374 110 A HA 0.981 5.301 4.320 0.001 0.000 0.317 110 A C -0.803 176.645 177.584 -0.226 0.000 1.094 110 A CA -0.611 51.263 52.037 -0.273 0.000 0.765 110 A CB 1.941 20.915 19.000 -0.043 0.000 1.268 110 A HN 0.836 nan 8.150 nan 0.000 0.438 111 E N 0.092 120.188 120.200 -0.173 0.000 2.321 111 E HA 0.656 5.006 4.350 0.001 0.000 0.278 111 E C -1.048 175.572 176.600 0.033 0.000 0.902 111 E CA -0.277 56.087 56.400 -0.059 0.000 0.758 111 E CB 2.028 31.704 29.700 -0.041 0.000 1.213 111 E HN 1.119 nan 8.360 nan 0.000 0.426 112 A N 4.094 126.937 122.820 0.039 0.000 2.343 112 A HA 0.780 5.100 4.320 0.001 0.000 0.308 112 A C -1.125 176.456 177.584 -0.004 0.000 1.092 112 A CA -0.841 51.202 52.037 0.010 0.000 0.751 112 A CB 1.038 20.019 19.000 -0.031 0.000 1.203 112 A HN 0.340 nan 8.150 nan 0.000 0.452 113 K N 1.264 121.610 120.400 -0.091 0.000 2.340 113 K HA 0.652 4.973 4.320 0.001 0.000 0.244 113 K C -1.371 175.143 176.600 -0.144 0.000 0.973 113 K CA -0.538 55.739 56.287 -0.016 0.000 0.828 113 K CB 1.700 34.192 32.500 -0.014 0.000 1.226 113 K HN 0.863 nan 8.250 nan 0.000 0.437 114 H N 0.035 119.218 119.070 0.189 0.000 2.768 114 H HA 0.512 5.068 4.556 0.001 0.000 0.371 114 H C -0.926 174.595 175.328 0.322 0.000 1.151 114 H CA -0.637 55.573 56.048 0.270 0.000 1.165 114 H CB 2.279 32.151 29.762 0.183 0.000 1.722 114 H HN 0.344 nan 8.280 nan 0.000 0.543 115 Q N 1.099 121.185 119.800 0.477 0.000 2.518 115 Q HA 0.473 4.813 4.340 0.001 0.000 0.254 115 Q C -1.479 174.548 176.000 0.045 0.000 0.962 115 Q CA -0.195 55.752 55.803 0.239 0.000 0.982 115 Q CB 1.884 30.758 28.738 0.226 0.000 1.516 115 Q HN 1.160 nan 8.270 nan 0.000 0.426 116 G N 2.993 111.803 108.800 0.017 0.000 3.380 116 G HA2 -0.119 3.841 3.960 0.001 0.000 0.685 116 G HA3 -0.119 3.841 3.960 0.001 0.000 0.685 116 G C -0.467 174.448 174.900 0.025 0.000 1.136 116 G CA -0.281 44.803 45.100 -0.026 0.000 1.011 116 G HN 0.565 nan 8.290 nan 0.000 0.471 117 K N 0.992 121.403 120.400 0.019 0.000 2.373 117 K HA 0.117 4.437 4.320 0.001 0.000 0.202 117 K C 1.272 177.882 176.600 0.016 0.000 1.025 117 K CA -0.031 56.272 56.287 0.026 0.000 1.115 117 K CB 0.588 33.102 32.500 0.024 0.000 0.858 117 K HN 0.520 nan 8.250 nan 0.000 0.525 118 D N 1.877 122.281 120.400 0.006 0.000 2.106 118 D HA -0.208 4.432 4.640 0.001 0.000 0.191 118 D C 1.773 178.078 176.300 0.008 0.000 0.997 118 D CA 1.369 55.371 54.000 0.003 0.000 0.834 118 D CB -0.088 40.709 40.800 -0.005 0.000 0.956 118 D HN 0.216 nan 8.370 nan 0.000 0.448 119 I N 1.079 121.657 120.570 0.013 0.000 2.335 119 I HA -0.239 3.931 4.170 0.001 0.000 0.251 119 I C 2.250 178.376 176.117 0.015 0.000 1.129 119 I CA 0.595 61.904 61.300 0.015 0.000 1.402 119 I CB -0.084 37.929 38.000 0.021 0.000 1.069 119 I HN 0.022 nan 8.210 nan 0.000 0.424 120 I N 0.306 120.887 120.570 0.018 0.000 2.480 120 I HA -0.158 4.012 4.170 0.001 0.000 0.251 120 I C 2.010 178.133 176.117 0.011 0.000 1.124 120 I CA 1.477 62.786 61.300 0.015 0.000 1.444 120 I CB -1.487 36.524 38.000 0.019 0.000 1.098 120 I HN 0.325 nan 8.210 nan 0.000 0.428 121 N N 1.056 119.762 118.700 0.010 0.000 2.188 121 N HA -0.096 4.644 4.740 0.001 0.000 0.184 121 N C 1.999 177.512 175.510 0.005 0.000 1.018 121 N CA 0.929 53.982 53.050 0.006 0.000 0.858 121 N CB 0.063 38.553 38.487 0.005 0.000 0.989 121 N HN 0.250 nan 8.380 nan 0.000 0.426 122 I N 1.041 121.614 120.570 0.005 0.000 2.163 122 I HA -0.195 3.975 4.170 0.001 0.000 0.240 122 I C 2.254 178.373 176.117 0.004 0.000 1.081 122 I CA 0.846 62.149 61.300 0.004 0.000 1.353 122 I CB -0.170 37.832 38.000 0.005 0.000 1.054 122 I HN 0.079 nan 8.210 nan 0.000 0.407 123 R N 0.959 121.462 120.500 0.005 0.000 2.170 123 R HA -0.159 4.181 4.340 0.001 0.000 0.242 123 R C 1.254 177.556 176.300 0.004 0.000 1.145 123 R CA 1.338 57.441 56.100 0.005 0.000 0.984 123 R CB -0.983 29.320 30.300 0.006 0.000 0.869 123 R HN 0.583 nan 8.270 nan 0.000 0.455 124 N N -0.571 118.131 118.700 0.004 0.000 2.280 124 N HA 0.043 4.783 4.740 0.001 0.000 0.192 124 N C 0.448 175.960 175.510 0.003 0.000 1.109 124 N CA 0.250 53.302 53.050 0.003 0.000 0.855 124 N CB 0.695 39.184 38.487 0.004 0.000 0.974 124 N HN 0.220 nan 8.380 nan 0.000 0.482 125 G N 1.817 110.619 108.800 0.003 0.000 2.321 125 G HA2 -0.273 3.688 3.960 0.001 0.000 0.287 125 G HA3 -0.273 3.688 3.960 0.001 0.000 0.287 125 G C -0.227 174.674 174.900 0.002 0.000 1.018 125 G CA 0.192 45.293 45.100 0.002 0.000 0.855 125 G HN 0.275 nan 8.290 nan 0.000 0.507 126 L N 1.373 122.597 121.223 0.002 0.000 2.259 126 L HA 0.591 4.931 4.340 0.001 0.000 0.288 126 L C 0.355 177.226 176.870 0.002 0.000 1.051 126 L CA -1.188 53.654 54.840 0.002 0.000 0.824 126 L CB 0.535 42.596 42.059 0.003 0.000 1.206 126 L HN 0.041 nan 8.230 nan 0.000 0.429 127 L N 5.679 126.903 121.223 0.001 0.000 2.452 127 L HA 0.446 4.787 4.340 0.001 0.000 0.267 127 L C 0.489 177.360 176.870 0.001 0.000 1.188 127 L CA -0.071 54.769 54.840 0.001 0.000 0.821 127 L CB 1.049 43.108 42.059 0.000 0.000 1.102 127 L HN 0.581 nan 8.230 nan 0.000 0.470 128 V N -1.814 118.100 119.914 -0.000 0.000 3.156 128 V HA 1.082 5.203 4.120 0.001 0.000 0.311 128 V C -0.013 176.081 176.094 -0.001 0.000 1.208 128 V CA -0.156 62.144 62.300 0.000 0.000 1.063 128 V CB 1.298 33.121 31.823 0.000 0.000 1.098 128 V HN 1.138 nan 8.190 nan 0.000 0.452 129 G N 0.804 109.604 108.800 -0.000 0.000 2.555 129 G HA2 -0.047 3.913 3.960 0.001 0.000 0.686 129 G HA3 -0.047 3.913 3.960 0.001 0.000 0.686 129 G C -0.040 174.860 174.900 -0.000 0.000 1.275 129 G CA -0.056 45.044 45.100 -0.001 0.000 0.871 129 G HN 1.555 nan 8.290 nan 0.000 0.603 130 K N -0.674 119.726 120.400 -0.000 0.000 2.360 130 K HA -0.032 4.288 4.320 0.001 0.000 0.201 130 K C 1.776 178.376 176.600 -0.000 0.000 1.046 130 K CA 1.498 57.785 56.287 -0.000 0.000 0.945 130 K CB 0.100 32.600 32.500 -0.000 0.000 0.750 130 K HN 0.298 nan 8.250 nan 0.000 0.464 131 R N 0.020 120.520 120.500 -0.001 0.000 2.437 131 R HA 0.163 4.503 4.340 0.001 0.000 0.257 131 R C 0.468 176.768 176.300 -0.000 0.000 0.927 131 R CA 0.478 56.577 56.100 -0.001 0.000 1.078 131 R CB 0.899 31.198 30.300 -0.001 0.000 1.161 131 R HN 0.385 nan 8.270 nan 0.000 0.529 132 G N 2.303 111.103 108.800 -0.000 0.000 2.356 132 G HA2 -0.285 3.675 3.960 0.001 0.000 0.296 132 G HA3 -0.285 3.675 3.960 0.001 0.000 0.296 132 G C -0.224 174.676 174.900 -0.000 0.000 1.022 132 G CA 0.900 46.000 45.100 -0.000 0.000 0.961 132 G HN 0.535 nan 8.290 nan 0.000 0.510 133 D N -1.571 118.828 120.400 -0.001 0.000 2.582 133 D HA 0.141 4.781 4.640 0.001 0.000 0.246 133 D C 0.553 176.852 176.300 -0.002 0.000 1.334 133 D CA -0.103 53.896 54.000 -0.001 0.000 0.805 133 D CB -0.034 40.765 40.800 -0.001 0.000 1.087 133 D HN 0.575 nan 8.370 nan 0.000 0.499 134 Q N 0.290 120.088 119.800 -0.002 0.000 2.274 134 Q HA 0.326 4.667 4.340 0.001 0.000 0.260 134 Q C -0.131 175.867 176.000 -0.002 0.000 0.974 134 Q CA -0.757 55.044 55.803 -0.003 0.000 0.876 134 Q CB 2.291 31.027 28.738 -0.004 0.000 1.297 134 Q HN -0.206 nan 8.270 nan 0.000 0.446 135 D N 0.814 121.213 120.400 -0.003 0.000 2.137 135 D HA 0.038 4.678 4.640 0.001 0.000 0.202 135 D C 0.189 176.487 176.300 -0.003 0.000 0.970 135 D CA 1.163 55.162 54.000 -0.002 0.000 0.837 135 D CB 0.392 41.191 40.800 -0.002 0.000 0.981 135 D HN 0.362 nan 8.370 nan 0.000 0.475 136 L N 0.278 121.498 121.223 -0.005 0.000 2.330 136 L HA 0.424 4.764 4.340 0.001 0.000 0.271 136 L C -0.184 176.680 176.870 -0.009 0.000 1.013 136 L CA -1.032 53.803 54.840 -0.008 0.000 0.816 136 L CB 1.762 43.814 42.059 -0.011 0.000 1.287 136 L HN -0.138 nan 8.230 nan 0.000 0.435 137 M N 1.449 121.042 119.600 -0.011 0.000 2.113 137 M HA 0.290 4.771 4.480 0.001 0.000 0.352 137 M C -0.241 176.048 176.300 -0.017 0.000 1.170 137 M CA 0.061 55.354 55.300 -0.011 0.000 1.053 137 M CB 1.120 33.715 32.600 -0.008 0.000 1.601 137 M HN 0.475 nan 8.290 nan 0.000 0.459 138 T N 5.029 119.574 114.554 -0.015 0.000 2.831 138 T HA 0.370 4.720 4.350 0.001 0.000 0.291 138 T C 0.219 174.906 174.700 -0.022 0.000 0.981 138 T CA 0.249 62.338 62.100 -0.018 0.000 1.174 138 T CB -0.327 68.534 68.868 -0.013 0.000 0.929 138 T HN 0.834 nan 8.240 nan 0.000 0.532 139 A N 4.001 126.800 122.820 -0.035 0.000 2.511 139 A HA 0.533 4.853 4.320 0.001 0.000 0.242 139 A C 1.139 178.709 177.584 -0.024 0.000 1.069 139 A CA -0.085 51.925 52.037 -0.045 0.000 0.763 139 A CB 0.022 18.970 19.000 -0.086 0.000 1.001 139 A HN 0.948 nan 8.150 nan 0.000 0.498 140 G N 0.527 109.320 108.800 -0.012 0.000 2.494 140 G HA2 0.380 4.341 3.960 0.001 0.000 0.270 140 G HA3 0.380 4.341 3.960 0.001 0.000 0.270 140 G C 0.375 175.291 174.900 0.027 0.000 1.423 140 G CA 0.208 45.314 45.100 0.011 0.000 1.055 140 G HN 1.029 nan 8.290 nan 0.000 0.536 141 N N -2.019 116.708 118.700 0.046 0.000 2.184 141 N HA 0.210 4.950 4.740 0.001 0.000 0.234 141 N C 1.257 176.821 175.510 0.089 0.000 1.282 141 N CA 0.565 53.656 53.050 0.068 0.000 0.877 141 N CB 0.245 38.763 38.487 0.051 0.000 1.184 141 N HN 0.431 nan 8.380 nan 0.000 0.510 142 A N 0.910 123.784 122.820 0.089 0.000 2.024 142 A HA -0.076 4.244 4.320 0.001 0.000 0.220 142 A C 1.965 179.622 177.584 0.121 0.000 1.164 142 A CA 1.078 53.172 52.037 0.095 0.000 0.643 142 A CB -0.618 18.436 19.000 0.090 0.000 0.806 142 A HN 0.287 nan 8.150 nan 0.000 0.451 143 I N 0.468 121.137 120.570 0.165 0.000 2.530 143 I HA -0.238 3.933 4.170 0.001 0.000 0.257 143 I C 1.887 178.086 176.117 0.136 0.000 1.179 143 I CA 1.680 63.090 61.300 0.184 0.000 1.440 143 I CB -0.338 37.868 38.000 0.343 0.000 1.087 143 I HN 0.465 nan 8.210 nan 0.000 0.440 144 E N 0.029 120.323 120.200 0.157 0.000 2.267 144 E HA -0.233 4.117 4.350 0.001 0.000 0.197 144 E C 2.101 178.819 176.600 0.196 0.000 0.998 144 E CA 0.736 57.265 56.400 0.214 0.000 0.830 144 E CB -0.170 29.622 29.700 0.154 0.000 0.751 144 E HN 0.534 nan 8.360 nan 0.000 0.491 145 R N 0.253 120.821 120.500 0.114 0.000 2.241 145 R HA -0.054 4.286 4.340 0.001 0.000 0.224 145 R C 2.222 178.557 176.300 0.059 0.000 1.101 145 R CA 0.783 56.934 56.100 0.085 0.000 0.995 145 R CB -0.092 30.248 30.300 0.067 0.000 0.870 145 R HN 0.028 nan 8.270 nan 0.000 0.463 146 S N 0.047 115.754 115.700 0.012 0.000 2.400 146 S HA -0.127 4.343 4.470 0.001 0.000 0.232 146 S C 1.470 175.984 174.600 -0.143 0.000 1.025 146 S CA 0.875 59.031 58.200 -0.074 0.000 0.993 146 S CB -0.281 62.824 63.200 -0.158 0.000 0.808 146 S HN 0.461 nan 8.310 nan 0.000 0.478 147 H N 0.989 120.036 119.070 -0.038 0.000 2.489 147 H HA 0.013 4.569 4.556 0.000 0.000 0.293 147 H C 2.274 177.561 175.328 -0.069 0.000 1.066 147 H CA 0.963 56.966 56.048 -0.074 0.000 1.305 147 H CB -0.041 29.682 29.762 -0.064 0.000 1.386 147 H HN 0.268 nan 8.280 nan 0.000 0.551 148 K N 1.321 121.759 120.400 0.065 0.000 2.001 148 K HA -0.119 4.202 4.320 0.001 0.000 0.208 148 K C 1.544 178.153 176.600 0.015 0.000 1.048 148 K CA 0.958 57.268 56.287 0.037 0.000 0.932 148 K CB 0.042 32.566 32.500 0.040 0.000 0.715 148 K HN 0.183 nan 8.250 nan 0.000 0.437 149 N N 1.182 119.892 118.700 0.017 0.000 2.309 149 N HA -0.070 4.670 4.740 0.001 0.000 0.182 149 N C 1.909 177.398 175.510 -0.036 0.000 1.018 149 N CA 0.740 53.818 53.050 0.048 0.000 0.876 149 N CB -0.142 38.426 38.487 0.135 0.000 0.972 149 N HN 0.271 nan 8.380 nan 0.000 0.434 150 I N -0.388 120.030 120.570 -0.254 0.000 2.252 150 I HA -0.216 3.955 4.170 0.001 0.000 0.245 150 I C 2.330 178.410 176.117 -0.062 0.000 1.102 150 I CA 0.813 61.828 61.300 -0.474 0.000 1.385 150 I CB -0.225 37.491 38.000 -0.473 0.000 1.064 150 I HN 0.083 nan 8.210 nan 0.000 0.414 151 S N 0.272 115.946 115.700 -0.043 0.000 2.382 151 S HA -0.185 4.286 4.470 0.001 0.000 0.228 151 S C 1.980 176.599 174.600 0.031 0.000 1.027 151 S CA 1.306 59.497 58.200 -0.016 0.000 0.991 151 S CB -0.171 63.022 63.200 -0.011 0.000 0.823 151 S HN 0.335 nan 8.310 nan 0.000 0.469 152 E N 0.908 121.139 120.200 0.051 0.000 2.051 152 E HA -0.080 4.271 4.350 0.001 0.000 0.192 152 E C 2.113 178.803 176.600 0.150 0.000 0.991 152 E CA 0.960 57.404 56.400 0.073 0.000 0.799 152 E CB -0.316 29.411 29.700 0.045 0.000 0.748 152 E HN 0.489 nan 8.360 nan 0.000 0.449 153 I N 1.005 121.708 120.570 0.222 0.000 2.353 153 I HA -0.143 4.027 4.170 0.001 0.000 0.248 153 I C 2.421 178.821 176.117 0.471 0.000 1.119 153 I CA 0.740 62.273 61.300 0.389 0.000 1.417 153 I CB -1.393 36.886 38.000 0.465 0.000 1.078 153 I HN -0.074 nan 8.210 nan 0.000 0.421 154 A N 1.297 124.319 122.820 0.337 0.000 1.902 154 A HA -0.216 4.104 4.320 0.001 0.000 0.217 154 A C 2.092 179.683 177.584 0.012 0.000 1.181 154 A CA 1.829 53.836 52.037 -0.049 0.000 0.623 154 A CB -0.649 18.120 19.000 -0.385 0.000 0.818 154 A HN 0.392 nan 8.150 nan 0.000 0.443 155 N N -0.906 117.835 118.700 0.069 0.000 2.120 155 N HA -0.122 4.618 4.740 0.001 0.000 0.188 155 N C 1.358 176.965 175.510 0.162 0.000 1.024 155 N CA 1.365 54.462 53.050 0.079 0.000 0.852 155 N CB -0.635 37.897 38.487 0.075 0.000 1.003 155 N HN 0.478 nan 8.380 nan 0.000 0.424 156 F N 1.070 121.046 119.950 0.043 0.000 2.216 156 F HA 0.053 4.581 4.527 0.001 0.000 0.300 156 F C 1.559 177.387 175.800 0.046 0.000 1.085 156 F CA 1.063 59.092 58.000 0.048 0.000 1.326 156 F CB -0.104 38.937 39.000 0.067 0.000 1.027 156 F HN -0.028 nan 8.300 nan 0.000 0.497 157 M N -0.516 119.127 119.600 0.072 0.000 2.560 157 M HA 0.077 4.558 4.480 0.001 0.000 0.297 157 M C 1.320 177.582 176.300 -0.063 0.000 1.201 157 M CA -0.311 54.951 55.300 -0.063 0.000 0.973 157 M CB 0.246 32.873 32.600 0.045 0.000 1.401 157 M HN 0.063 nan 8.290 nan 0.000 0.497 158 L N 0.799 121.995 121.223 -0.046 0.000 2.187 158 L HA -0.173 4.168 4.340 0.001 0.000 0.213 158 L C 2.463 179.307 176.870 -0.044 0.000 1.100 158 L CA 2.110 56.918 54.840 -0.053 0.000 0.765 158 L CB -0.394 41.646 42.059 -0.031 0.000 0.904 158 L HN 0.420 nan 8.230 nan 0.000 0.437 159 S N -2.376 113.294 115.700 -0.050 0.000 2.527 159 S HA 0.061 4.531 4.470 0.001 0.000 0.222 159 S C 0.777 175.374 174.600 -0.006 0.000 0.985 159 S CA -0.292 57.890 58.200 -0.029 0.000 0.921 159 S CB -0.336 62.836 63.200 -0.048 0.000 0.772 159 S HN 0.354 nan 8.310 nan 0.000 0.529 160 E N 1.584 121.768 120.200 -0.027 0.000 2.349 160 E HA 0.349 4.699 4.350 0.001 0.000 0.262 160 E C -0.046 176.598 176.600 0.074 0.000 1.088 160 E CA -0.196 56.211 56.400 0.013 0.000 0.899 160 E CB 1.220 30.832 29.700 -0.146 0.000 1.044 160 E HN 0.213 nan 8.360 nan 0.000 0.420 161 S N 0.446 116.266 115.700 0.199 0.000 2.557 161 S HA 0.019 4.490 4.470 0.001 0.000 0.223 161 S C 0.185 174.942 174.600 0.261 0.000 0.969 161 S CA -0.215 58.127 58.200 0.236 0.000 0.927 161 S CB -0.071 63.280 63.200 0.252 0.000 0.806 161 S HN 0.439 nan 8.310 nan 0.000 0.489 162 H N -1.205 117.932 119.070 0.112 0.000 2.865 162 H HA 0.622 5.178 4.556 0.001 0.000 0.372 162 H C -1.800 173.667 175.328 0.231 0.000 1.173 162 H CA -1.310 54.818 56.048 0.135 0.000 1.147 162 H CB 1.128 30.945 29.762 0.092 0.000 1.805 162 H HN 0.064 nan 8.280 nan 0.000 0.553 163 F N 3.717 123.663 119.950 -0.006 0.000 3.094 163 F HA 0.312 4.839 4.527 0.000 0.000 0.385 163 F C -2.694 173.154 175.800 0.080 0.000 1.231 163 F CA -2.540 55.443 58.000 -0.030 0.000 1.207 163 F CB 1.913 40.913 39.000 0.001 0.000 1.703 163 F HN 0.280 nan 8.300 nan 0.000 0.610 164 P HA 0.032 nan 4.420 nan 0.000 0.226 164 P C -0.981 176.160 177.300 -0.265 0.000 1.758 164 P CA 0.168 63.210 63.100 -0.098 0.000 0.896 164 P CB -0.664 31.063 31.700 0.045 0.000 1.784 165 Y N 1.154 121.068 120.300 -0.644 0.000 2.350 165 Y HA 0.324 4.874 4.550 0.000 0.000 0.340 165 Y C -0.373 175.318 175.900 -0.349 0.000 1.006 165 Y CA -0.457 57.287 58.100 -0.594 0.000 1.166 165 Y CB 0.947 38.808 38.460 -0.998 0.000 1.168 165 Y HN -0.177 nan 8.280 nan 0.000 0.502 166 V N 7.842 127.522 119.914 -0.389 0.000 2.495 166 V HA 0.374 4.494 4.120 0.001 0.000 0.298 166 V C -1.025 174.828 176.094 -0.403 0.000 1.031 166 V CA -0.949 61.155 62.300 -0.326 0.000 0.871 166 V CB 1.570 33.126 31.823 -0.445 0.000 0.988 166 V HN 0.595 nan 8.190 nan 0.000 0.432 167 L N 5.278 126.316 121.223 -0.309 0.000 2.333 167 L HA 0.704 5.045 4.340 0.001 0.000 0.280 167 L C -1.250 175.354 176.870 -0.444 0.000 1.004 167 L CA 0.003 54.698 54.840 -0.242 0.000 0.820 167 L CB 1.235 43.262 42.059 -0.053 0.000 1.247 167 L HN 0.461 nan 8.230 nan 0.000 0.416 168 F N 5.934 125.753 119.950 -0.218 0.000 2.388 168 F HA 0.512 5.039 4.527 0.000 0.000 0.358 168 F C -0.426 175.259 175.800 -0.192 0.000 1.122 168 F CA -0.635 57.167 58.000 -0.331 0.000 1.056 168 F CB 1.309 39.853 39.000 -0.759 0.000 1.155 168 F HN 0.186 nan 8.300 nan 0.000 0.461 169 L N 3.028 124.338 121.223 0.144 0.000 2.325 169 L HA 0.526 4.866 4.340 0.001 0.000 0.279 169 L C -0.242 176.811 176.870 0.305 0.000 1.054 169 L CA -0.951 53.837 54.840 -0.086 0.000 0.804 169 L CB 1.350 43.101 42.059 -0.513 0.000 1.200 169 L HN 0.629 nan 8.230 nan 0.000 0.436 170 E N 0.606 120.935 120.200 0.215 0.000 2.321 170 E HA 0.634 4.984 4.350 0.001 0.000 0.278 170 E C -0.819 176.039 176.600 0.429 0.000 0.902 170 E CA -0.440 56.145 56.400 0.308 0.000 0.758 170 E CB 2.250 32.078 29.700 0.214 0.000 1.213 170 E HN 0.766 nan 8.360 nan 0.000 0.426 171 G N 0.868 109.870 108.800 0.336 0.000 2.347 171 G HA2 -0.113 3.847 3.960 0.001 0.000 0.477 171 G HA3 -0.113 3.847 3.960 0.001 0.000 0.477 171 G C 0.263 175.229 174.900 0.110 0.000 1.349 171 G CA -0.122 45.121 45.100 0.238 0.000 1.000 171 G HN 0.636 nan 8.290 nan 0.000 0.605 172 S N -1.267 114.444 115.700 0.019 0.000 2.555 172 S HA 0.001 4.471 4.470 0.001 0.000 0.230 172 S C 1.203 175.725 174.600 -0.130 0.000 0.978 172 S CA 1.304 59.487 58.200 -0.027 0.000 0.934 172 S CB -0.240 62.949 63.200 -0.019 0.000 0.766 172 S HN 0.606 nan 8.310 nan 0.000 0.533 173 N N -0.077 118.414 118.700 -0.349 0.000 2.336 173 N HA 0.227 4.968 4.740 0.001 0.000 0.189 173 N C -0.826 174.195 175.510 -0.814 0.000 1.113 173 N CA 0.147 52.814 53.050 -0.638 0.000 0.858 173 N CB 0.183 38.147 38.487 -0.872 0.000 0.970 173 N HN 0.394 nan 8.380 nan 0.000 0.471 174 F N 1.041 121.040 119.950 0.082 0.000 2.818 174 F HA 0.362 4.890 4.527 0.001 0.000 0.369 174 F C -0.133 175.718 175.800 0.084 0.000 1.327 174 F CA -0.651 57.403 58.000 0.089 0.000 1.211 174 F CB -0.001 39.059 39.000 0.100 0.000 1.036 174 F HN -0.169 nan 8.300 nan 0.000 0.510 175 L N 0.885 122.211 121.223 0.171 0.000 2.426 175 L HA 0.266 4.607 4.340 0.001 0.000 0.271 175 L C 1.300 178.270 176.870 0.167 0.000 1.169 175 L CA 0.189 55.119 54.840 0.150 0.000 0.836 175 L CB 0.975 43.126 42.059 0.154 0.000 1.112 175 L HN 0.376 nan 8.230 nan 0.000 0.465 176 T N -2.303 112.237 114.554 -0.023 0.000 3.058 176 T HA 0.219 4.570 4.350 0.001 0.000 0.278 176 T C -0.023 174.175 174.700 -0.837 0.000 0.974 176 T CA -0.439 61.479 62.100 -0.303 0.000 0.893 176 T CB 0.036 68.810 68.868 -0.157 0.000 1.138 176 T HN 0.730 nan 8.240 nan 0.000 0.529 177 E N 0.655 120.560 120.200 -0.492 0.000 2.372 177 E HA 0.407 4.757 4.350 0.001 0.000 0.279 177 E C -1.644 174.954 176.600 -0.004 0.000 0.946 177 E CA -1.166 55.014 56.400 -0.367 0.000 0.769 177 E CB 0.832 30.409 29.700 -0.205 0.000 1.230 177 E HN -0.098 nan 8.360 nan 0.000 0.442 178 N N 2.475 121.251 118.700 0.127 0.000 2.513 178 N HA 0.220 4.960 4.740 0.001 0.000 0.268 178 N C -0.033 175.514 175.510 0.062 0.000 1.180 178 N CA 0.059 53.196 53.050 0.145 0.000 0.948 178 N CB 0.752 39.325 38.487 0.144 0.000 1.083 178 N HN 0.536 nan 8.380 nan 0.000 0.455 179 I N -2.397 118.204 120.570 0.052 0.000 3.042 179 I HA 0.562 4.733 4.170 0.001 0.000 0.310 179 I C -0.648 175.484 176.117 0.024 0.000 1.117 179 I CA -0.829 60.487 61.300 0.027 0.000 1.003 179 I CB 1.571 39.581 38.000 0.017 0.000 1.228 179 I HN 0.131 nan 8.210 nan 0.000 0.443 180 S N 4.372 120.081 115.700 0.015 0.000 2.502 180 S HA 0.791 5.261 4.470 0.001 0.000 0.304 180 S C -0.502 174.104 174.600 0.009 0.000 1.097 180 S CA -0.523 57.684 58.200 0.012 0.000 1.045 180 S CB 1.503 64.710 63.200 0.011 0.000 1.019 180 S HN 0.450 nan 8.310 nan 0.000 0.481 181 I N 2.782 123.357 120.570 0.008 0.000 2.465 181 I HA 0.366 4.536 4.170 0.001 0.000 0.291 181 I C 0.002 176.122 176.117 0.005 0.000 1.014 181 I CA -0.566 60.737 61.300 0.006 0.000 1.093 181 I CB 1.405 39.409 38.000 0.007 0.000 1.267 181 I HN 0.450 nan 8.210 nan 0.000 0.431 182 T N 6.148 120.704 114.554 0.004 0.000 2.767 182 T HA 0.487 4.837 4.350 0.001 0.000 0.284 182 T C 0.566 175.268 174.700 0.003 0.000 0.973 182 T CA -0.678 61.423 62.100 0.003 0.000 0.996 182 T CB 1.180 70.050 68.868 0.002 0.000 0.927 182 T HN 0.390 nan 8.240 nan 0.000 0.456 183 R N 2.931 123.432 120.500 0.003 0.000 2.801 183 R HA 0.169 4.510 4.340 0.001 0.000 0.273 183 R C -1.481 174.820 176.300 0.002 0.000 1.080 183 R CA -1.521 54.580 56.100 0.002 0.000 1.197 183 R CB -0.104 30.197 30.300 0.002 0.000 1.109 183 R HN 0.350 nan 8.270 nan 0.000 0.535 184 P HA -0.157 nan 4.420 nan 0.000 0.216 184 P C 0.119 177.419 177.300 0.001 0.000 1.153 184 P CA 1.265 64.366 63.100 0.001 0.000 0.848 184 P CB 0.077 31.777 31.700 0.001 0.000 0.787 185 D N -1.590 118.811 120.400 0.001 0.000 2.371 185 D HA -0.003 4.637 4.640 0.001 0.000 0.234 185 D C 1.394 177.694 176.300 0.001 0.000 1.049 185 D CA 0.956 54.956 54.000 0.001 0.000 0.907 185 D CB -0.727 40.073 40.800 0.001 0.000 0.891 185 D HN 0.267 nan 8.370 nan 0.000 0.531 186 G N 1.373 110.174 108.800 0.001 0.000 2.253 186 G HA2 -0.363 3.598 3.960 0.001 0.000 0.251 186 G HA3 -0.363 3.598 3.960 0.001 0.000 0.251 186 G C 0.466 175.367 174.900 0.001 0.000 0.998 186 G CA 0.113 45.214 45.100 0.001 0.000 0.621 186 G HN 0.581 nan 8.290 nan 0.000 0.524 187 R N 0.920 121.420 120.500 0.001 0.000 2.522 187 R HA 0.408 4.748 4.340 0.001 0.000 0.284 187 R C 0.784 177.085 176.300 0.002 0.000 1.032 187 R CA 0.422 56.523 56.100 0.002 0.000 1.049 187 R CB 0.450 30.750 30.300 0.001 0.000 0.956 187 R HN 0.696 nan 8.270 nan 0.000 0.422 188 V N 2.957 122.872 119.914 0.003 0.000 2.407 188 V HA 0.441 4.561 4.120 0.001 0.000 0.278 188 V C -0.172 175.925 176.094 0.004 0.000 1.037 188 V CA -0.850 61.453 62.300 0.004 0.000 0.900 188 V CB 1.624 33.450 31.823 0.004 0.000 0.983 188 V HN 0.419 nan 8.190 nan 0.000 0.459 189 V N 5.437 125.354 119.914 0.005 0.000 2.350 189 V HA 0.416 4.537 4.120 0.001 0.000 0.276 189 V C 0.034 176.133 176.094 0.008 0.000 1.028 189 V CA -0.536 61.767 62.300 0.005 0.000 0.860 189 V CB 0.913 32.738 31.823 0.004 0.000 0.990 189 V HN 0.936 nan 8.190 nan 0.000 0.453 190 N N 5.565 124.270 118.700 0.008 0.000 2.426 190 N HA 0.509 5.250 4.740 0.001 0.000 0.275 190 N C -0.849 174.670 175.510 0.015 0.000 1.019 190 N CA -0.296 52.762 53.050 0.013 0.000 0.941 190 N CB 2.220 40.715 38.487 0.013 0.000 1.123 190 N HN 0.524 nan 8.380 nan 0.000 0.486 191 L N 1.791 123.028 121.223 0.023 0.000 2.296 191 L HA 0.384 4.725 4.340 0.001 0.000 0.286 191 L C 0.404 177.302 176.870 0.047 0.000 1.023 191 L CA -0.633 54.223 54.840 0.027 0.000 0.812 191 L CB 1.429 43.505 42.059 0.028 0.000 1.223 191 L HN 0.274 nan 8.230 nan 0.000 0.421 192 E N 1.824 122.040 120.200 0.027 0.000 2.146 192 E HA 0.065 4.415 4.350 0.001 0.000 0.282 192 E C -0.021 176.585 176.600 0.010 0.000 0.989 192 E CA -0.365 56.047 56.400 0.020 0.000 0.799 192 E CB 1.081 30.758 29.700 -0.040 0.000 1.088 192 E HN 0.541 nan 8.360 nan 0.000 0.397 193 Y N 3.799 124.101 120.300 0.004 0.000 2.274 193 Y HA -0.196 4.354 4.550 0.000 0.000 0.290 193 Y C 1.453 177.359 175.900 0.009 0.000 1.145 193 Y CA 1.363 59.468 58.100 0.007 0.000 1.203 193 Y CB -0.231 38.238 38.460 0.016 0.000 0.984 193 Y HN 0.422 nan 8.280 nan 0.000 0.533 194 N N 0.926 119.074 118.700 -0.920 0.000 2.434 194 N HA -0.056 4.685 4.740 0.001 0.000 0.196 194 N C -0.079 175.267 175.510 -0.274 0.000 1.183 194 N CA 0.620 53.269 53.050 -0.669 0.000 0.849 194 N CB -0.330 37.712 38.487 -0.743 0.000 0.992 194 N HN 0.300 nan 8.380 nan 0.000 0.460 195 S N -0.808 114.785 115.700 -0.177 0.000 2.489 195 S HA 0.463 4.934 4.470 0.001 0.000 0.277 195 S C 1.293 175.854 174.600 -0.065 0.000 1.230 195 S CA -0.492 57.649 58.200 -0.098 0.000 1.053 195 S CB 0.522 63.682 63.200 -0.067 0.000 0.955 195 S HN 0.390 nan 8.310 nan 0.000 0.488 196 G N 4.967 113.736 108.800 -0.053 0.000 2.776 196 G HA2 -0.027 3.933 3.960 0.001 0.000 0.209 196 G HA3 -0.027 3.933 3.960 0.001 0.000 0.209 196 G C 1.182 176.063 174.900 -0.032 0.000 1.145 196 G CA 0.086 45.165 45.100 -0.035 0.000 0.791 196 G HN 0.741 nan 8.290 nan 0.000 0.530 197 I N 0.107 120.656 120.570 -0.035 0.000 2.252 197 I HA -0.037 4.134 4.170 0.001 0.000 0.245 197 I C 2.382 178.476 176.117 -0.038 0.000 1.102 197 I CA 1.299 62.580 61.300 -0.031 0.000 1.385 197 I CB -0.452 37.531 38.000 -0.028 0.000 1.064 197 I HN 0.226 nan 8.210 nan 0.000 0.414 198 L N -1.307 119.888 121.223 -0.046 0.000 2.730 198 L HA 0.180 4.520 4.340 0.001 0.000 0.236 198 L C 0.965 177.778 176.870 -0.095 0.000 1.061 198 L CA -0.026 54.772 54.840 -0.070 0.000 0.898 198 L CB -0.053 41.971 42.059 -0.060 0.000 1.270 198 L HN 0.104 nan 8.230 nan 0.000 0.500 199 N N 1.923 120.590 118.700 -0.055 0.000 2.431 199 N HA 0.030 4.771 4.740 0.001 0.000 0.265 199 N C 0.095 175.596 175.510 -0.014 0.000 1.184 199 N CA 0.244 53.276 53.050 -0.030 0.000 0.943 199 N CB 0.792 39.294 38.487 0.025 0.000 1.080 199 N HN 0.088 nan 8.380 nan 0.000 0.477 200 R N 3.549 124.035 120.500 -0.024 0.000 2.577 200 R HA 0.128 4.468 4.340 0.001 0.000 0.344 200 R C 0.934 177.391 176.300 0.261 0.000 1.037 200 R CA -0.524 55.623 56.100 0.078 0.000 1.102 200 R CB -0.067 30.243 30.300 0.017 0.000 1.313 200 R HN 0.459 nan 8.270 nan 0.000 0.561 201 L N 1.245 122.632 121.223 0.273 0.000 2.083 201 L HA -0.118 4.222 4.340 0.001 0.000 0.209 201 L C 1.392 178.365 176.870 0.171 0.000 1.083 201 L CA 1.788 56.794 54.840 0.277 0.000 0.752 201 L CB -0.368 41.832 42.059 0.236 0.000 0.899 201 L HN 0.087 nan 8.230 nan 0.000 0.433 202 D N -0.818 119.661 120.400 0.132 0.000 2.350 202 D HA -0.119 4.521 4.640 0.001 0.000 0.216 202 D C 1.819 178.179 176.300 0.101 0.000 0.968 202 D CA 0.373 54.430 54.000 0.094 0.000 0.894 202 D CB 0.087 40.926 40.800 0.065 0.000 0.909 202 D HN 0.236 nan 8.370 nan 0.000 0.520 203 R N 0.134 120.717 120.500 0.139 0.000 2.307 203 R HA 0.114 4.454 4.340 0.001 0.000 0.199 203 R C 1.824 178.283 176.300 0.265 0.000 1.000 203 R CA 0.114 56.313 56.100 0.166 0.000 1.023 203 R CB -0.089 30.318 30.300 0.179 0.000 0.908 203 R HN 0.316 nan 8.270 nan 0.000 0.473 204 L N -0.480 120.857 121.223 0.191 0.000 2.749 204 L HA 0.077 4.417 4.340 0.001 0.000 0.242 204 L C 1.737 178.669 176.870 0.103 0.000 1.103 204 L CA 0.414 55.328 54.840 0.123 0.000 0.906 204 L CB 0.110 42.159 42.059 -0.016 0.000 1.228 204 L HN 0.066 nan 8.230 nan 0.000 0.517 205 T N -2.006 112.599 114.554 0.085 0.000 2.977 205 T HA -0.105 4.245 4.350 0.001 0.000 0.271 205 T C 1.869 176.575 174.700 0.010 0.000 1.105 205 T CA 0.975 63.100 62.100 0.042 0.000 1.116 205 T CB -0.158 68.735 68.868 0.042 0.000 0.878 205 T HN 0.261 nan 8.240 nan 0.000 0.509 206 A N 1.627 124.461 122.820 0.024 0.000 2.019 206 A HA 0.381 4.701 4.320 0.001 0.000 0.219 206 A C 2.742 180.212 177.584 -0.190 0.000 1.164 206 A CA 1.402 53.386 52.037 -0.088 0.000 0.644 206 A CB -1.194 17.725 19.000 -0.135 0.000 0.805 206 A HN 0.725 nan 8.150 nan 0.000 0.449 207 A N 0.818 123.626 122.820 -0.020 0.000 2.070 207 A HA -0.147 4.174 4.320 0.001 0.000 0.220 207 A C 1.374 178.836 177.584 -0.203 0.000 1.159 207 A CA 1.386 53.360 52.037 -0.106 0.000 0.656 207 A CB -0.738 18.213 19.000 -0.083 0.000 0.800 207 A HN 0.915 nan 8.150 nan 0.000 0.453 208 N N -3.825 114.786 118.700 -0.148 0.000 2.299 208 N HA 0.234 4.975 4.740 0.001 0.000 0.246 208 N C -0.569 175.035 175.510 0.156 0.000 1.254 208 N CA -0.370 52.689 53.050 0.014 0.000 0.879 208 N CB 0.098 38.623 38.487 0.065 0.000 1.214 208 N HN 0.180 nan 8.380 nan 0.000 0.510 209 Y N 0.412 120.714 120.300 0.003 0.000 4.079 209 Y HA -0.262 4.289 4.550 0.001 0.000 0.223 209 Y C 1.599 177.499 175.900 0.001 0.000 1.155 209 Y CA 0.986 59.082 58.100 -0.007 0.000 1.805 209 Y CB -2.097 36.350 38.460 -0.022 0.000 1.571 209 Y HN 0.507 nan 8.280 nan 0.000 0.654 210 G N -1.533 107.325 108.800 0.097 0.000 2.159 210 G HA2 -0.363 3.597 3.960 0.001 0.000 0.256 210 G HA3 -0.363 3.597 3.960 0.001 0.000 0.256 210 G C 0.401 175.344 174.900 0.071 0.000 0.977 210 G CA 0.238 45.382 45.100 0.073 0.000 0.652 210 G HN 0.453 nan 8.290 nan 0.000 0.531 211 M N 0.598 120.253 119.600 0.090 0.000 2.167 211 M HA 0.288 4.769 4.480 0.001 0.000 0.300 211 M C -1.711 174.607 176.300 0.030 0.000 1.171 211 M CA -1.201 54.138 55.300 0.065 0.000 1.171 211 M CB -0.070 32.579 32.600 0.082 0.000 1.396 211 M HN -0.082 nan 8.290 nan 0.000 0.466 212 P HA 0.049 nan 4.420 nan 0.000 0.265 212 P C -0.828 176.434 177.300 -0.063 0.000 1.193 212 P CA 0.071 63.162 63.100 -0.015 0.000 0.765 212 P CB -0.002 31.690 31.700 -0.013 0.000 0.823 213 I N -1.124 119.398 120.570 -0.079 0.000 3.211 213 I HA 0.272 4.443 4.170 0.001 0.000 0.297 213 I C 0.405 176.356 176.117 -0.277 0.000 1.095 213 I CA -0.719 60.486 61.300 -0.159 0.000 1.239 213 I CB 0.076 38.021 38.000 -0.092 0.000 1.455 213 I HN 0.245 nan 8.210 nan 0.000 0.630 214 N N 1.002 119.365 118.700 -0.562 0.000 2.721 214 N HA -0.175 4.565 4.740 0.001 0.000 0.249 214 N C -0.934 174.161 175.510 -0.692 0.000 1.072 214 N CA 1.092 53.614 53.050 -0.880 0.000 0.710 214 N CB -1.287 37.099 38.487 -0.169 0.000 0.993 214 N HN 0.745 nan 8.380 nan 0.000 0.547 215 S N -0.096 115.206 115.700 -0.663 0.000 2.569 215 S HA 0.317 4.787 4.470 0.001 0.000 0.280 215 S C -0.122 174.479 174.600 0.002 0.000 1.111 215 S CA -0.924 57.184 58.200 -0.154 0.000 0.887 215 S CB 2.395 65.550 63.200 -0.076 0.000 1.095 215 S HN 0.270 nan 8.310 nan 0.000 0.476 216 N N 1.685 120.468 118.700 0.138 0.000 2.415 216 N HA 0.140 4.880 4.740 0.001 0.000 0.250 216 N C -0.722 174.844 175.510 0.094 0.000 1.127 216 N CA -0.259 52.877 53.050 0.144 0.000 0.945 216 N CB -0.083 38.478 38.487 0.124 0.000 1.196 216 N HN 0.405 nan 8.380 nan 0.000 0.499 217 L N 3.600 124.879 121.223 0.094 0.000 2.872 217 L HA 0.221 4.561 4.340 0.001 0.000 0.245 217 L C 1.976 178.928 176.870 0.136 0.000 1.211 217 L CA -0.063 54.838 54.840 0.102 0.000 1.013 217 L CB -0.748 41.375 42.059 0.107 0.000 1.326 217 L HN 0.593 nan 8.230 nan 0.000 0.525 218 C N 0.024 119.399 119.300 0.126 0.000 2.403 218 C HA -0.095 4.365 4.460 0.001 0.000 0.279 218 C C 1.536 176.637 174.990 0.186 0.000 1.269 218 C CA 0.279 59.389 59.018 0.154 0.000 1.774 218 C CB -0.683 27.127 27.740 0.115 0.000 1.993 218 C HN 0.370 nan 8.230 nan 0.000 0.496 219 I N 2.579 123.234 120.570 0.141 0.000 2.363 219 I HA 0.107 4.277 4.170 0.001 0.000 0.292 219 I C 0.126 176.317 176.117 0.123 0.000 1.075 219 I CA 0.245 61.631 61.300 0.143 0.000 1.333 219 I CB 0.002 38.068 38.000 0.110 0.000 1.415 219 I HN 0.336 nan 8.210 nan 0.000 0.502 220 N N 6.669 125.441 118.700 0.119 0.000 2.412 220 N HA 0.021 4.761 4.740 0.001 0.000 0.254 220 N C -0.142 175.351 175.510 -0.028 0.000 1.232 220 N CA 0.015 53.058 53.050 -0.012 0.000 0.880 220 N CB 0.787 39.195 38.487 -0.132 0.000 1.076 220 N HN 0.541 nan 8.380 nan 0.000 0.458 221 K N 2.356 122.672 120.400 -0.140 0.000 2.110 221 K HA 0.338 4.658 4.320 0.001 0.000 0.263 221 K C -1.379 175.057 176.600 -0.272 0.000 0.975 221 K CA -0.413 55.830 56.287 -0.074 0.000 0.895 221 K CB 0.683 33.132 32.500 -0.086 0.000 1.060 221 K HN 0.277 nan 8.250 nan 0.000 0.448 222 F N 2.649 122.561 119.950 -0.062 0.000 2.508 222 F HA 0.427 4.954 4.527 0.001 0.000 0.325 222 F C -0.022 175.741 175.800 -0.061 0.000 1.090 222 F CA -0.610 57.352 58.000 -0.064 0.000 0.945 222 F CB 1.997 40.973 39.000 -0.040 0.000 1.156 222 F HN 0.341 nan 8.300 nan 0.000 0.463 223 V N 0.059 120.016 119.914 0.072 0.000 3.156 223 V HA 0.829 4.950 4.120 0.001 0.000 0.310 223 V C -1.432 174.698 176.094 0.060 0.000 1.234 223 V CA -0.923 61.401 62.300 0.040 0.000 1.065 223 V CB 2.144 33.952 31.823 -0.025 0.000 1.088 223 V HN 0.877 nan 8.190 nan 0.000 0.451 224 N N -1.484 117.254 118.700 0.064 0.000 3.039 224 N HA 0.675 5.415 4.740 0.001 0.000 0.257 224 N C -0.422 175.171 175.510 0.139 0.000 1.497 224 N CA -0.366 52.732 53.050 0.079 0.000 0.861 224 N CB 1.690 40.208 38.487 0.051 0.000 1.479 224 N HN 0.987 nan 8.380 nan 0.000 0.547 225 H N -2.368 116.701 119.070 -0.000 0.000 2.707 225 H HA 0.354 4.911 4.556 0.001 0.000 0.180 225 H C -0.999 174.329 175.328 -0.001 0.000 0.931 225 H CA 0.043 56.090 56.048 -0.002 0.000 0.818 225 H CB 0.764 30.523 29.762 -0.004 0.000 0.876 225 H HN 0.331 nan 8.280 nan 0.000 0.533 226 K N 1.342 121.800 120.400 0.097 0.000 3.350 226 K HA 0.162 4.482 4.320 0.001 0.000 0.167 226 K C -0.820 175.799 176.600 0.032 0.000 1.058 226 K CA 0.282 56.597 56.287 0.047 0.000 0.783 226 K CB 1.000 33.542 32.500 0.070 0.000 0.872 226 K HN 0.348 nan 8.250 nan 0.000 0.561 227 D N 1.705 122.117 120.400 0.019 0.000 2.772 227 D HA -0.191 4.449 4.640 0.001 0.000 0.233 227 D C 0.398 176.713 176.300 0.025 0.000 1.143 227 D CA 1.351 55.360 54.000 0.015 0.000 0.700 227 D CB -0.288 40.517 40.800 0.007 0.000 1.076 227 D HN 0.476 nan 8.370 nan 0.000 0.430 228 K N -0.563 119.862 120.400 0.040 0.000 2.063 228 K HA 0.100 4.420 4.320 0.001 0.000 0.204 228 K C 0.876 177.507 176.600 0.052 0.000 1.039 228 K CA 0.576 56.889 56.287 0.044 0.000 0.957 228 K CB 0.025 32.557 32.500 0.054 0.000 0.764 228 K HN 0.114 nan 8.250 nan 0.000 0.447 229 S N 1.009 116.748 115.700 0.066 0.000 3.625 229 S HA -0.090 4.380 4.470 0.001 0.000 0.426 229 S C -0.142 174.551 174.600 0.155 0.000 0.884 229 S CA -0.138 58.124 58.200 0.104 0.000 1.322 229 S CB -1.107 62.137 63.200 0.073 0.000 0.905 229 S HN 0.216 nan 8.310 nan 0.000 0.586 230 I N 2.878 123.504 120.570 0.095 0.000 2.577 230 I HA 0.410 4.580 4.170 0.001 0.000 0.300 230 I C 0.806 176.862 176.117 -0.102 0.000 0.990 230 I CA -0.392 60.922 61.300 0.024 0.000 1.283 230 I CB 1.396 39.376 38.000 -0.034 0.000 1.411 230 I HN 0.610 nan 8.210 nan 0.000 0.515 231 M N 5.443 124.884 119.600 -0.264 0.000 2.209 231 M HA 0.462 4.942 4.480 0.001 0.000 0.355 231 M C -1.382 174.620 176.300 -0.497 0.000 1.171 231 M CA -0.492 54.387 55.300 -0.702 0.000 1.069 231 M CB 1.057 33.205 32.600 -0.753 0.000 1.622 231 M HN 0.363 nan 8.290 nan 0.000 0.459 232 L N 4.704 125.587 121.223 -0.566 0.000 2.322 232 L HA 0.441 4.782 4.340 0.001 0.000 0.279 232 L C -0.554 176.131 176.870 -0.308 0.000 1.036 232 L CA -0.648 53.894 54.840 -0.497 0.000 0.807 232 L CB 1.727 43.265 42.059 -0.868 0.000 1.226 232 L HN 0.689 nan 8.230 nan 0.000 0.433 233 Q N 2.576 122.294 119.800 -0.136 0.000 2.456 233 Q HA 0.520 4.861 4.340 0.001 0.000 0.252 233 Q C -0.676 175.314 176.000 -0.017 0.000 1.042 233 Q CA -0.423 55.197 55.803 -0.305 0.000 0.766 233 Q CB 2.029 30.260 28.738 -0.845 0.000 1.196 233 Q HN 0.716 nan 8.270 nan 0.000 0.504 234 A N 1.735 124.722 122.820 0.278 0.000 2.260 234 A HA 0.731 5.051 4.320 0.001 0.000 0.308 234 A C 0.012 177.855 177.584 0.431 0.000 1.254 234 A CA -0.428 51.834 52.037 0.376 0.000 0.874 234 A CB 0.614 19.815 19.000 0.335 0.000 1.153 234 A HN 0.717 nan 8.150 nan 0.000 0.527 235 A N 2.511 125.544 122.820 0.354 0.000 2.407 235 A HA 0.548 4.868 4.320 0.001 0.000 0.248 235 A C 0.620 178.273 177.584 0.115 0.000 1.082 235 A CA -0.126 52.058 52.037 0.244 0.000 0.785 235 A CB 0.080 19.153 19.000 0.122 0.000 1.020 235 A HN 0.846 nan 8.150 nan 0.000 0.489 236 S N 1.655 117.400 115.700 0.075 0.000 2.430 236 S HA 0.424 4.895 4.470 0.001 0.000 0.289 236 S C -0.246 174.341 174.600 -0.021 0.000 1.143 236 S CA -0.278 57.941 58.200 0.032 0.000 1.067 236 S CB 0.091 63.367 63.200 0.127 0.000 0.964 236 S HN 0.439 nan 8.310 nan 0.000 0.485 237 I N 4.378 124.866 120.570 -0.136 0.000 2.354 237 I HA 0.353 4.524 4.170 0.001 0.000 0.286 237 I C -0.851 175.126 176.117 -0.233 0.000 1.007 237 I CA -0.630 60.586 61.300 -0.140 0.000 1.167 237 I CB 0.352 38.286 38.000 -0.109 0.000 1.320 237 I HN 0.531 nan 8.210 nan 0.000 0.458 238 Y N 3.498 123.694 120.300 -0.174 0.000 2.409 238 Y HA 0.565 5.115 4.550 0.000 0.000 0.339 238 Y C 0.737 176.807 175.900 0.284 0.000 1.033 238 Y CA -0.515 57.611 58.100 0.044 0.000 1.094 238 Y CB 2.193 40.624 38.460 -0.050 0.000 1.210 238 Y HN 0.484 nan 8.280 nan 0.000 0.456 239 T N 1.832 116.713 114.554 0.544 0.000 2.900 239 T HA 0.276 4.627 4.350 0.001 0.000 0.295 239 T C -1.350 173.506 174.700 0.260 0.000 1.044 239 T CA -0.743 61.638 62.100 0.469 0.000 0.995 239 T CB 1.355 70.359 68.868 0.228 0.000 1.072 239 T HN 0.505 nan 8.240 nan 0.000 0.473 240 Q N 2.623 122.393 119.800 -0.051 0.000 2.490 240 Q HA 0.466 4.806 4.340 0.001 0.000 0.226 240 Q C 1.126 177.038 176.000 -0.147 0.000 1.132 240 Q CA 0.098 55.586 55.803 -0.524 0.000 0.928 240 Q CB 0.052 28.265 28.738 -0.876 0.000 1.299 240 Q HN 0.910 nan 8.270 nan 0.000 0.528 241 G N 2.626 111.376 108.800 -0.084 0.000 2.708 241 G HA2 -0.173 3.788 3.960 0.001 0.000 0.210 241 G HA3 -0.173 3.788 3.960 0.001 0.000 0.210 241 G C 0.316 175.192 174.900 -0.039 0.000 1.141 241 G CA 0.650 45.737 45.100 -0.023 0.000 0.788 241 G HN 0.714 nan 8.290 nan 0.000 0.531 242 D N -1.706 118.653 120.400 -0.069 0.000 2.395 242 D HA 0.221 4.862 4.640 0.001 0.000 0.213 242 D C 1.641 177.924 176.300 -0.027 0.000 1.110 242 D CA 0.191 54.161 54.000 -0.050 0.000 0.835 242 D CB -0.356 40.403 40.800 -0.068 0.000 0.965 242 D HN 0.297 nan 8.370 nan 0.000 0.505 243 G N 0.363 109.155 108.800 -0.014 0.000 2.179 243 G HA2 -0.302 3.659 3.960 0.001 0.000 0.260 243 G HA3 -0.302 3.659 3.960 0.001 0.000 0.260 243 G C 0.480 175.381 174.900 0.002 0.000 0.977 243 G CA -0.060 45.049 45.100 0.016 0.000 0.641 243 G HN 0.326 nan 8.290 nan 0.000 0.533 244 R N 0.846 121.317 120.500 -0.047 0.000 2.652 244 R HA 0.485 4.825 4.340 0.001 0.000 0.271 244 R C 0.675 176.939 176.300 -0.059 0.000 1.129 244 R CA -0.348 55.721 56.100 -0.050 0.000 1.200 244 R CB 0.173 30.425 30.300 -0.080 0.000 1.146 244 R HN 0.560 nan 8.270 nan 0.000 0.581 245 E N 0.052 120.242 120.200 -0.017 0.000 2.349 245 E HA 0.045 4.395 4.350 0.001 0.000 0.262 245 E C -0.508 176.087 176.600 -0.009 0.000 1.088 245 E CA -0.251 56.176 56.400 0.046 0.000 0.899 245 E CB 0.555 30.306 29.700 0.086 0.000 1.044 245 E HN 0.289 nan 8.360 nan 0.000 0.420 246 W N 1.534 122.849 121.300 0.026 0.000 2.190 246 W HA 0.004 4.664 4.660 -0.000 0.000 0.330 246 W C 0.522 177.021 176.519 -0.033 0.000 1.299 246 W CA 0.146 57.483 57.345 -0.014 0.000 1.215 246 W CB 0.514 29.924 29.460 -0.085 0.000 1.147 246 W HN 0.328 nan 8.180 nan 0.000 0.563 247 D N 1.890 122.444 120.400 0.257 0.000 2.339 247 D HA 0.065 4.705 4.640 0.001 0.000 0.241 247 D C 0.891 177.285 176.300 0.156 0.000 1.183 247 D CA 0.172 54.262 54.000 0.150 0.000 0.859 247 D CB 1.400 42.263 40.800 0.104 0.000 1.067 247 D HN 0.271 nan 8.370 nan 0.000 0.484 248 S N 3.545 119.290 115.700 0.075 0.000 2.402 248 S HA -0.173 4.297 4.470 0.001 0.000 0.233 248 S C 1.689 176.331 174.600 0.069 0.000 1.030 248 S CA 0.770 58.986 58.200 0.026 0.000 1.003 248 S CB 0.066 63.267 63.200 0.000 0.000 0.813 248 S HN 0.507 nan 8.310 nan 0.000 0.477 249 K N 1.974 122.425 120.400 0.085 0.000 2.057 249 K HA -0.056 4.264 4.320 0.001 0.000 0.206 249 K C 2.044 178.759 176.600 0.192 0.000 1.050 249 K CA 1.332 57.695 56.287 0.126 0.000 0.935 249 K CB -0.496 32.051 32.500 0.080 0.000 0.715 249 K HN 0.612 nan 8.250 nan 0.000 0.439 250 I N -2.372 118.302 120.570 0.173 0.000 2.439 250 I HA -0.168 4.003 4.170 0.001 0.000 0.251 250 I C 2.267 178.470 176.117 0.142 0.000 1.139 250 I CA 0.828 62.249 61.300 0.201 0.000 1.438 250 I CB -0.387 37.778 38.000 0.275 0.000 1.085 250 I HN -0.051 nan 8.210 nan 0.000 0.427 251 M N 0.649 120.263 119.600 0.024 0.000 2.117 251 M HA -0.138 4.342 4.480 0.001 0.000 0.262 251 M C 2.375 178.625 176.300 -0.084 0.000 1.065 251 M CA 2.037 57.150 55.300 -0.312 0.000 1.114 251 M CB -0.541 31.629 32.600 -0.716 0.000 1.361 251 M HN 0.363 nan 8.290 nan 0.000 0.408 252 F N 1.656 121.556 119.950 -0.083 0.000 2.126 252 F HA -0.212 4.316 4.527 0.000 0.000 0.299 252 F C 2.051 177.884 175.800 0.054 0.000 1.096 252 F CA 1.852 59.846 58.000 -0.010 0.000 1.255 252 F CB -0.223 38.784 39.000 0.013 0.000 0.997 252 F HN 0.151 nan 8.300 nan 0.000 0.479 253 E N 0.122 120.331 120.200 0.015 0.000 2.106 253 E HA -0.192 4.158 4.350 0.001 0.000 0.192 253 E C 2.314 178.883 176.600 -0.053 0.000 0.984 253 E CA 1.216 57.596 56.400 -0.034 0.000 0.806 253 E CB -0.136 29.629 29.700 0.108 0.000 0.750 253 E HN 0.356 nan 8.360 nan 0.000 0.458 254 I N 0.905 121.442 120.570 -0.054 0.000 2.142 254 I HA -0.262 3.908 4.170 0.001 0.000 0.240 254 I C 2.421 178.461 176.117 -0.128 0.000 1.078 254 I CA 1.583 62.806 61.300 -0.129 0.000 1.343 254 I CB -0.863 36.951 38.000 -0.310 0.000 1.046 254 I HN 0.215 nan 8.210 nan 0.000 0.405 255 M N -0.652 118.882 119.600 -0.110 0.000 2.159 255 M HA -0.225 4.255 4.480 0.001 0.000 0.263 255 M C 2.355 178.549 176.300 -0.177 0.000 1.063 255 M CA 1.780 57.009 55.300 -0.118 0.000 1.110 255 M CB -0.542 32.016 32.600 -0.069 0.000 1.374 255 M HN 0.068 nan 8.290 nan 0.000 0.411 256 F N 1.404 121.086 119.950 -0.446 0.000 2.186 256 F HA -0.234 4.293 4.527 0.000 0.000 0.299 256 F C 2.015 177.682 175.800 -0.223 0.000 1.090 256 F CA 2.075 59.809 58.000 -0.443 0.000 1.307 256 F CB -0.288 38.281 39.000 -0.718 0.000 1.019 256 F HN 0.181 nan 8.300 nan 0.000 0.489 257 D N 0.231 120.587 120.400 -0.074 0.000 2.097 257 D HA -0.198 4.443 4.640 0.001 0.000 0.195 257 D C 2.210 178.444 176.300 -0.110 0.000 0.989 257 D CA 1.648 55.615 54.000 -0.056 0.000 0.827 257 D CB -0.192 40.623 40.800 0.025 0.000 0.966 257 D HN 0.209 nan 8.370 nan 0.000 0.456 258 I N 0.536 121.045 120.570 -0.103 0.000 2.179 258 I HA -0.206 3.964 4.170 0.001 0.000 0.242 258 I C 2.382 178.430 176.117 -0.115 0.000 1.088 258 I CA 0.989 62.243 61.300 -0.077 0.000 1.357 258 I CB -1.285 36.669 38.000 -0.076 0.000 1.051 258 I HN 0.039 nan 8.210 nan 0.000 0.409 259 S N 0.344 115.926 115.700 -0.196 0.000 2.382 259 S HA -0.151 4.320 4.470 0.001 0.000 0.228 259 S C 2.013 176.449 174.600 -0.273 0.000 1.027 259 S CA 1.751 59.818 58.200 -0.221 0.000 0.991 259 S CB -0.388 62.632 63.200 -0.299 0.000 0.823 259 S HN 0.489 nan 8.310 nan 0.000 0.469 260 T N 1.909 116.237 114.554 -0.377 0.000 2.788 260 T HA -0.077 4.273 4.350 0.001 0.000 0.268 260 T C 2.011 176.618 174.700 -0.155 0.000 1.044 260 T CA 1.609 63.533 62.100 -0.293 0.000 1.139 260 T CB -0.566 68.142 68.868 -0.267 0.000 0.867 260 T HN 0.430 nan 8.240 nan 0.000 0.454 261 T N 1.677 116.161 114.554 -0.117 0.000 2.821 261 T HA -0.063 4.288 4.350 0.001 0.000 0.267 261 T C 2.411 177.047 174.700 -0.108 0.000 1.046 261 T CA 1.176 63.236 62.100 -0.067 0.000 1.139 261 T CB -0.328 68.529 68.868 -0.017 0.000 0.871 261 T HN 0.296 nan 8.240 nan 0.000 0.454 262 S N 1.452 117.070 115.700 -0.137 0.000 2.359 262 S HA -0.000 4.470 4.470 0.001 0.000 0.224 262 S C 2.020 176.406 174.600 -0.356 0.000 1.035 262 S CA 0.944 58.969 58.200 -0.291 0.000 1.018 262 S CB -0.499 62.632 63.200 -0.116 0.000 0.876 262 S HN 0.373 nan 8.310 nan 0.000 0.448 263 L N 0.766 121.850 121.223 -0.231 0.000 2.083 263 L HA -0.126 4.214 4.340 0.001 0.000 0.209 263 L C 2.727 179.490 176.870 -0.179 0.000 1.083 263 L CA 1.216 55.921 54.840 -0.224 0.000 0.752 263 L CB -0.426 41.462 42.059 -0.284 0.000 0.899 263 L HN 0.244 nan 8.230 nan 0.000 0.433 264 R N -0.629 119.790 120.500 -0.136 0.000 2.073 264 R HA -0.131 4.209 4.340 0.001 0.000 0.234 264 R C 2.228 178.478 176.300 -0.083 0.000 1.134 264 R CA 1.319 57.373 56.100 -0.076 0.000 0.952 264 R CB -0.443 29.834 30.300 -0.040 0.000 0.850 264 R HN 0.165 nan 8.270 nan 0.000 0.433 265 V N 0.855 120.692 119.914 -0.128 0.000 2.515 265 V HA -0.170 3.950 4.120 0.001 0.000 0.250 265 V C 1.744 177.773 176.094 -0.109 0.000 1.058 265 V CA 1.191 63.429 62.300 -0.103 0.000 1.064 265 V CB -0.253 31.500 31.823 -0.116 0.000 0.675 265 V HN 0.218 nan 8.190 nan 0.000 0.461 266 L N 0.958 122.070 121.223 -0.185 0.000 2.591 266 L HA 0.252 4.592 4.340 0.001 0.000 0.228 266 L C 2.285 179.111 176.870 -0.073 0.000 1.133 266 L CA 1.234 56.001 54.840 -0.123 0.000 0.880 266 L CB -1.276 40.679 42.059 -0.174 0.000 1.033 266 L HN 0.285 nan 8.230 nan 0.000 0.450 267 G N 0.872 109.633 108.800 -0.065 0.000 2.513 267 G HA2 -0.355 3.606 3.960 0.001 0.000 0.219 267 G HA3 -0.355 3.606 3.960 0.001 0.000 0.219 267 G C 1.666 176.571 174.900 0.008 0.000 1.160 267 G CA 1.042 46.126 45.100 -0.026 0.000 0.767 267 G HN 0.553 nan 8.290 nan 0.000 0.571 268 R N 0.019 120.518 120.500 -0.000 0.000 2.170 268 R HA -0.060 4.281 4.340 0.001 0.000 0.242 268 R C 0.616 176.930 176.300 0.024 0.000 1.145 268 R CA 1.746 57.846 56.100 0.001 0.000 0.984 268 R CB -0.345 29.951 30.300 -0.006 0.000 0.869 268 R HN 0.185 nan 8.270 nan 0.000 0.455 269 D N -0.040 120.373 120.400 0.022 0.000 2.388 269 D HA 0.108 4.749 4.640 0.001 0.000 0.221 269 D C 0.427 176.681 176.300 -0.076 0.000 1.133 269 D CA 0.072 54.074 54.000 0.003 0.000 0.831 269 D CB 0.811 41.676 40.800 0.109 0.000 0.962 269 D HN 0.158 nan 8.370 nan 0.000 0.502 270 L N -0.899 120.298 121.223 -0.043 0.000 3.039 270 L HA 0.195 4.536 4.340 0.001 0.000 0.269 270 L C 1.295 178.146 176.870 -0.032 0.000 1.169 270 L CA -0.119 54.669 54.840 -0.087 0.000 0.986 270 L CB -0.337 41.654 42.059 -0.113 0.000 1.377 270 L HN -0.089 nan 8.230 nan 0.000 0.575 271 F N 1.627 121.511 119.950 -0.110 0.000 2.065 271 F HA -0.254 4.274 4.527 0.000 0.000 0.298 271 F C 2.295 178.043 175.800 -0.088 0.000 1.112 271 F CA 1.976 59.927 58.000 -0.081 0.000 1.212 271 F CB 0.227 39.185 39.000 -0.070 0.000 0.975 271 F HN 0.111 nan 8.300 nan 0.000 0.476 272 E N 0.324 120.477 120.200 -0.078 0.000 2.097 272 E HA -0.273 4.077 4.350 0.001 0.000 0.196 272 E C 2.167 178.624 176.600 -0.239 0.000 1.000 272 E CA 1.837 58.126 56.400 -0.186 0.000 0.804 272 E CB -0.732 28.896 29.700 -0.121 0.000 0.740 272 E HN 0.656 nan 8.360 nan 0.000 0.454 273 Q N 0.028 119.707 119.800 -0.202 0.000 2.172 273 Q HA 0.015 4.355 4.340 0.001 0.000 0.200 273 Q C 2.418 178.318 176.000 -0.167 0.000 0.964 273 Q CA 0.571 56.268 55.803 -0.176 0.000 0.855 273 Q CB -0.015 28.619 28.738 -0.174 0.000 0.918 273 Q HN 0.261 nan 8.270 nan 0.000 0.444 274 L N -0.007 121.100 121.223 -0.194 0.000 2.217 274 L HA -0.120 4.221 4.340 0.001 0.000 0.211 274 L C 2.056 178.796 176.870 -0.218 0.000 1.107 274 L CA 0.862 55.610 54.840 -0.155 0.000 0.783 274 L CB -0.469 41.519 42.059 -0.118 0.000 0.919 274 L HN 0.271 nan 8.230 nan 0.000 0.442 275 T N -1.059 113.279 114.554 -0.360 0.000 2.671 275 T HA -0.061 4.290 4.350 0.001 0.000 0.250 275 T C 0.995 175.579 174.700 -0.192 0.000 1.068 275 T CA 0.501 62.395 62.100 -0.343 0.000 1.177 275 T CB -0.128 68.441 68.868 -0.498 0.000 0.876 275 T HN 0.141 nan 8.240 nan 0.000 0.405 276 S N 2.807 118.403 115.700 -0.173 0.000 2.589 276 S HA 0.338 4.808 4.470 0.001 0.000 0.306 276 S C 0.021 174.569 174.600 -0.087 0.000 1.221 276 S CA 0.107 58.241 58.200 -0.110 0.000 1.159 276 S CB -0.122 63.018 63.200 -0.100 0.000 0.990 276 S HN 0.366 nan 8.310 nan 0.000 0.514 277 K N 0.000 120.361 120.400 -0.065 0.000 2.780 277 K HA 0.000 4.320 4.320 0.001 0.000 0.191 277 K CA 0.000 56.261 56.287 -0.044 0.000 0.838 277 K CB 0.000 32.475 32.500 -0.042 0.000 1.064 277 K HN 0.000 nan 8.250 nan 0.000 0.543