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 3h62_1_B DATA FIRST_RESID 176 DATA SEQUENCE YSGPKLEDGK VTISFMKELM QWYKDQKKLH RKCAYQILVQ VKEVLSKLST DATA SEQUENCE LVETTLKETE KITVCGDTHG QFYDLLNIFE LNGLPSETNP YIFNGDFVDR DATA SEQUENCE GSFSVEVILT LFGFKLLYPD HFHLLRGNHE TDNMNQIYGF EGEVKAKYTA DATA SEQUENCE QMYELFSEVF EWLPLAQCIN GKVLIMHGGL FSEDGVTLDD IRKIERNRQP DATA SEQUENCE PDSGPMCDLL WSDPQPQNGR SISKRGVSCQ FGPDVTKAFL EENNLDYIIR DATA SEQUENCE SHEVKAEGYE VAHGGRCVTV FSAPNYCDQM GNKASYIHLQ GSDLRPQFHQ DATA SEQUENCE FTAVPHPNVK PMAYA 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 176 Y HA 0.000 nan 4.550 nan 0.000 0.201 176 Y C 0.000 175.937 175.900 0.062 0.000 1.272 176 Y CA 0.000 58.182 58.100 0.137 0.000 1.940 176 Y CB 0.000 38.565 38.460 0.175 0.000 1.050 177 S N 2.193 117.668 115.700 -0.374 0.000 2.568 177 S HA 0.503 4.973 4.470 -0.000 0.000 0.232 177 S C 0.675 174.786 174.600 -0.814 0.000 0.975 177 S CA 0.103 58.084 58.200 -0.366 0.000 0.949 177 S CB 0.444 63.611 63.200 -0.054 0.000 0.829 177 S HN 0.943 nan 8.310 nan 0.000 0.479 178 G N 1.903 109.634 108.800 -1.783 0.000 2.532 178 G HA2 0.589 4.549 3.960 -0.000 0.000 0.291 178 G HA3 0.589 4.549 3.960 -0.000 0.000 0.291 178 G C -3.045 171.136 174.900 -1.199 0.000 1.349 178 G CA -2.013 41.683 45.100 -2.339 0.000 1.038 178 G HN 0.213 nan 8.290 nan 0.000 0.518 179 P HA 0.229 nan 4.420 nan 0.000 0.268 179 P C -0.701 176.666 177.300 0.112 0.000 1.204 179 P CA 0.290 63.162 63.100 -0.381 0.000 0.768 179 P CB 0.637 31.957 31.700 -0.634 0.000 0.842 180 K N 2.205 122.729 120.400 0.207 0.000 2.371 180 K HA 0.452 4.772 4.320 -0.000 0.000 0.251 180 K C -0.269 176.380 176.600 0.083 0.000 0.934 180 K CA -0.956 55.436 56.287 0.175 0.000 0.798 180 K CB 1.742 34.276 32.500 0.058 0.000 1.204 180 K HN 0.329 nan 8.250 nan 0.000 0.427 181 L N 2.005 123.096 121.223 -0.220 0.000 2.467 181 L HA 0.082 4.422 4.340 -0.000 0.000 0.270 181 L C 0.249 176.991 176.870 -0.214 0.000 1.205 181 L CA 0.267 54.839 54.840 -0.448 0.000 0.828 181 L CB 0.150 41.918 42.059 -0.485 0.000 1.101 181 L HN 0.471 nan 8.230 nan 0.000 0.479 182 E N 2.161 122.239 120.200 -0.202 0.000 2.109 182 E HA 0.110 4.460 4.350 -0.000 0.000 0.278 182 E C -0.834 175.688 176.600 -0.129 0.000 0.954 182 E CA -0.519 55.807 56.400 -0.124 0.000 0.779 182 E CB 0.780 30.426 29.700 -0.091 0.000 1.093 182 E HN 0.487 nan 8.360 nan 0.000 0.401 183 D N 2.850 123.186 120.400 -0.105 0.000 2.751 183 D HA -0.205 4.435 4.640 -0.000 0.000 0.233 183 D C 0.834 177.062 176.300 -0.119 0.000 1.149 183 D CA 1.461 55.402 54.000 -0.098 0.000 0.682 183 D CB -1.318 39.432 40.800 -0.083 0.000 1.068 183 D HN 1.026 nan 8.370 nan 0.000 0.429 184 G N -0.575 108.139 108.800 -0.144 0.000 2.153 184 G HA2 -0.362 3.598 3.960 -0.000 0.000 0.252 184 G HA3 -0.362 3.598 3.960 -0.000 0.000 0.252 184 G C 0.216 174.993 174.900 -0.206 0.000 0.994 184 G CA 0.980 45.981 45.100 -0.164 0.000 0.698 184 G HN 0.522 nan 8.290 nan 0.000 0.521 185 K N -0.773 119.486 120.400 -0.235 0.000 2.435 185 K HA 0.609 4.929 4.320 -0.000 0.000 0.251 185 K C 0.088 176.482 176.600 -0.343 0.000 0.954 185 K CA -1.044 55.090 56.287 -0.255 0.000 0.820 185 K CB 2.802 35.192 32.500 -0.184 0.000 1.292 185 K HN 0.012 nan 8.250 nan 0.000 0.436 186 V N 2.136 121.838 119.914 -0.354 0.000 2.637 186 V HA 0.151 4.271 4.120 -0.000 0.000 0.296 186 V C 0.424 176.379 176.094 -0.231 0.000 1.046 186 V CA 0.103 62.180 62.300 -0.372 0.000 1.066 186 V CB 0.876 32.525 31.823 -0.291 0.000 0.968 186 V HN 1.001 nan 8.190 nan 0.000 0.483 187 T N 1.416 115.888 114.554 -0.137 0.000 2.887 187 T HA 0.498 4.848 4.350 -0.000 0.000 0.292 187 T C 0.671 175.337 174.700 -0.056 0.000 1.087 187 T CA -0.595 61.448 62.100 -0.096 0.000 1.009 187 T CB 1.612 70.447 68.868 -0.055 0.000 1.203 187 T HN 0.262 nan 8.240 nan 0.000 0.518 188 I N 1.714 122.252 120.570 -0.055 0.000 2.286 188 I HA -0.116 4.054 4.170 -0.000 0.000 0.248 188 I C 2.545 178.659 176.117 -0.005 0.000 1.115 188 I CA 2.395 63.691 61.300 -0.007 0.000 1.392 188 I CB -0.654 37.386 38.000 0.067 0.000 1.065 188 I HN 0.871 nan 8.210 nan 0.000 0.418 189 S N 0.112 115.813 115.700 0.002 0.000 2.368 189 S HA -0.270 4.200 4.470 -0.000 0.000 0.225 189 S C 2.202 176.791 174.600 -0.019 0.000 1.030 189 S CA 1.349 59.545 58.200 -0.006 0.000 0.999 189 S CB -1.545 61.654 63.200 -0.003 0.000 0.844 189 S HN 0.531 nan 8.310 nan 0.000 0.459 190 F N 2.284 122.151 119.950 -0.139 0.000 2.126 190 F HA -0.058 4.469 4.527 -0.000 0.000 0.299 190 F C 2.314 177.989 175.800 -0.209 0.000 1.096 190 F CA 1.620 59.517 58.000 -0.172 0.000 1.255 190 F CB -0.322 38.569 39.000 -0.181 0.000 0.997 190 F HN 0.091 nan 8.300 nan 0.000 0.479 191 M N 0.567 120.040 119.600 -0.213 0.000 2.117 191 M HA -0.184 4.296 4.480 -0.000 0.000 0.262 191 M C 2.064 178.173 176.300 -0.318 0.000 1.065 191 M CA 1.651 56.695 55.300 -0.426 0.000 1.114 191 M CB -1.242 30.991 32.600 -0.612 0.000 1.361 191 M HN 0.160 nan 8.290 nan 0.000 0.408 192 K N -0.042 120.258 120.400 -0.167 0.000 2.057 192 K HA -0.148 4.172 4.320 -0.000 0.000 0.207 192 K C 1.973 178.498 176.600 -0.125 0.000 1.049 192 K CA 1.229 57.467 56.287 -0.082 0.000 0.931 192 K CB -0.125 32.359 32.500 -0.027 0.000 0.714 192 K HN 0.435 nan 8.250 nan 0.000 0.440 193 E N 0.716 120.790 120.200 -0.210 0.000 2.077 193 E HA -0.200 4.150 4.350 -0.000 0.000 0.193 193 E C 2.000 178.412 176.600 -0.312 0.000 0.989 193 E CA 0.832 57.092 56.400 -0.234 0.000 0.800 193 E CB -0.054 29.473 29.700 -0.289 0.000 0.746 193 E HN 0.101 nan 8.360 nan 0.000 0.452 194 L N 0.590 121.468 121.223 -0.575 0.000 2.046 194 L HA -0.169 4.171 4.340 -0.000 0.000 0.208 194 L C 2.168 178.820 176.870 -0.364 0.000 1.077 194 L CA 1.686 56.122 54.840 -0.672 0.000 0.747 194 L CB -0.206 41.285 42.059 -0.947 0.000 0.896 194 L HN 0.143 nan 8.230 nan 0.000 0.432 195 M N -1.440 118.085 119.600 -0.125 0.000 2.175 195 M HA -0.205 4.275 4.480 -0.000 0.000 0.264 195 M C 2.278 178.713 176.300 0.225 0.000 1.063 195 M CA 1.681 57.096 55.300 0.191 0.000 1.119 195 M CB -0.271 32.452 32.600 0.204 0.000 1.377 195 M HN 0.330 nan 8.290 nan 0.000 0.415 196 Q N 0.159 120.029 119.800 0.118 0.000 2.079 196 Q HA -0.178 4.162 4.340 -0.000 0.000 0.200 196 Q C 1.811 177.934 176.000 0.206 0.000 0.974 196 Q CA 1.719 57.612 55.803 0.151 0.000 0.840 196 Q CB -0.477 28.325 28.738 0.106 0.000 0.898 196 Q HN 0.640 nan 8.270 nan 0.000 0.430 197 W N -0.414 120.846 121.300 -0.066 0.000 2.335 197 W HA -0.280 4.380 4.660 -0.000 0.000 0.311 197 W C 1.171 177.744 176.519 0.091 0.000 1.213 197 W CA 1.442 58.754 57.345 -0.055 0.000 1.274 197 W CB -0.152 29.187 29.460 -0.202 0.000 1.148 197 W HN 0.249 nan 8.180 nan 0.000 0.498 198 Y N 0.759 121.118 120.300 0.098 0.000 2.200 198 Y HA -0.186 4.364 4.550 -0.000 0.000 0.290 198 Y C 2.511 178.382 175.900 -0.047 0.000 1.137 198 Y CA 1.497 59.510 58.100 -0.146 0.000 1.163 198 Y CB -1.421 36.736 38.460 -0.506 0.000 0.988 198 Y HN 0.000 nan 8.280 nan 0.000 0.518 199 K N 0.236 120.840 120.400 0.340 0.000 2.074 199 K HA -0.192 4.128 4.320 -0.000 0.000 0.209 199 K C 0.737 177.519 176.600 0.302 0.000 1.048 199 K CA 1.962 58.458 56.287 0.348 0.000 0.926 199 K CB -0.125 32.544 32.500 0.281 0.000 0.713 199 K HN 0.141 nan 8.250 nan 0.000 0.444 200 D N 0.732 121.218 120.400 0.143 0.000 2.324 200 D HA -0.030 4.610 4.640 -0.000 0.000 0.235 200 D C -0.218 176.059 176.300 -0.038 0.000 1.095 200 D CA 0.420 54.438 54.000 0.031 0.000 0.871 200 D CB 0.342 41.107 40.800 -0.059 0.000 0.906 200 D HN 0.257 nan 8.370 nan 0.000 0.522 201 Q N -0.905 118.914 119.800 0.032 0.000 2.502 201 Q HA -0.201 4.139 4.340 -0.000 0.000 0.273 201 Q C -0.309 175.631 176.000 -0.101 0.000 1.127 201 Q CA 0.835 56.655 55.803 0.029 0.000 0.952 201 Q CB -1.253 27.533 28.738 0.081 0.000 1.333 201 Q HN 0.347 nan 8.270 nan 0.000 0.494 202 K N 0.695 120.929 120.400 -0.278 0.000 2.168 202 K HA 0.566 4.886 4.320 -0.000 0.000 0.239 202 K C -0.127 176.434 176.600 -0.066 0.000 0.999 202 K CA -0.704 55.284 56.287 -0.498 0.000 0.900 202 K CB 1.252 32.802 32.500 -1.583 0.000 1.111 202 K HN -0.043 nan 8.250 nan 0.000 0.452 203 K N 1.867 122.387 120.400 0.200 0.000 2.244 203 K HA 0.236 4.556 4.320 -0.000 0.000 0.260 203 K C -0.963 176.126 176.600 0.815 0.000 0.951 203 K CA -0.774 55.775 56.287 0.436 0.000 0.826 203 K CB 0.903 33.499 32.500 0.160 0.000 1.108 203 K HN 0.346 nan 8.250 nan 0.000 0.433 204 L N 4.335 126.024 121.223 0.777 0.000 2.453 204 L HA 0.137 4.477 4.340 -0.000 0.000 0.272 204 L C -0.225 176.938 176.870 0.487 0.000 1.182 204 L CA 0.324 55.532 54.840 0.613 0.000 0.858 204 L CB 0.172 42.535 42.059 0.506 0.000 1.120 204 L HN 0.704 nan 8.230 nan 0.000 0.474 205 H N 3.217 122.342 119.070 0.092 0.000 3.001 205 H HA 0.022 4.578 4.556 -0.000 0.000 0.334 205 H C 1.259 176.612 175.328 0.041 0.000 1.034 205 H CA 1.125 57.044 56.048 -0.215 0.000 1.420 205 H CB 0.696 29.915 29.762 -0.904 0.000 1.405 205 H HN 0.686 nan 8.280 nan 0.000 0.593 206 R N 3.552 124.010 120.500 -0.070 0.000 2.127 206 R HA -0.173 4.167 4.340 -0.000 0.000 0.238 206 R C 1.395 177.726 176.300 0.052 0.000 1.134 206 R CA 1.824 57.925 56.100 0.002 0.000 0.975 206 R CB -0.151 30.143 30.300 -0.010 0.000 0.865 206 R HN 0.532 nan 8.270 nan 0.000 0.447 207 K N 0.570 121.122 120.400 0.254 0.000 2.057 207 K HA -0.056 4.264 4.320 -0.000 0.000 0.206 207 K C 2.268 178.929 176.600 0.102 0.000 1.050 207 K CA 1.634 58.010 56.287 0.149 0.000 0.935 207 K CB -0.158 32.395 32.500 0.089 0.000 0.715 207 K HN 0.236 nan 8.250 nan 0.000 0.439 208 C N 0.674 120.025 119.300 0.084 0.000 2.446 208 C HA -0.054 4.406 4.460 -0.000 0.000 0.277 208 C C 2.921 177.938 174.990 0.045 0.000 1.275 208 C CA 0.752 59.795 59.018 0.042 0.000 1.727 208 C CB -0.892 26.915 27.740 0.111 0.000 2.010 208 C HN 0.532 nan 8.230 nan 0.000 0.486 209 A N -0.339 122.519 122.820 0.064 0.000 1.883 209 A HA -0.250 4.070 4.320 -0.000 0.000 0.217 209 A C 2.011 179.528 177.584 -0.110 0.000 1.186 209 A CA 1.964 53.991 52.037 -0.016 0.000 0.624 209 A CB -1.082 17.802 19.000 -0.193 0.000 0.822 209 A HN 0.670 nan 8.150 nan 0.000 0.444 210 Y N 0.311 120.486 120.300 -0.208 0.000 2.128 210 Y HA -0.277 4.273 4.550 -0.000 0.000 0.284 210 Y C 2.609 178.403 175.900 -0.177 0.000 1.154 210 Y CA 2.392 60.366 58.100 -0.209 0.000 1.149 210 Y CB -0.238 38.123 38.460 -0.164 0.000 0.976 210 Y HN 0.297 nan 8.280 nan 0.000 0.505 211 Q N 0.445 120.171 119.800 -0.124 0.000 2.061 211 Q HA -0.199 4.141 4.340 -0.000 0.000 0.204 211 Q C 2.488 178.326 176.000 -0.271 0.000 0.984 211 Q CA 2.145 57.820 55.803 -0.214 0.000 0.846 211 Q CB -0.604 28.060 28.738 -0.123 0.000 0.902 211 Q HN 0.651 nan 8.270 nan 0.000 0.421 212 I N 0.369 120.817 120.570 -0.203 0.000 2.163 212 I HA -0.309 3.861 4.170 -0.000 0.000 0.243 212 I C 2.301 178.271 176.117 -0.245 0.000 1.085 212 I CA 0.990 62.189 61.300 -0.168 0.000 1.347 212 I CB -0.295 37.692 38.000 -0.022 0.000 1.044 212 I HN 0.140 nan 8.210 nan 0.000 0.408 213 L N 0.124 121.155 121.223 -0.320 0.000 2.027 213 L HA -0.166 4.174 4.340 -0.000 0.000 0.206 213 L C 2.703 179.305 176.870 -0.446 0.000 1.074 213 L CA 1.319 55.906 54.840 -0.422 0.000 0.745 213 L CB -0.699 41.049 42.059 -0.518 0.000 0.898 213 L HN 0.251 nan 8.230 nan 0.000 0.433 214 V N -2.951 116.642 119.914 -0.535 0.000 2.427 214 V HA -0.263 3.857 4.120 -0.000 0.000 0.248 214 V C 2.134 178.027 176.094 -0.336 0.000 1.051 214 V CA 1.417 63.437 62.300 -0.467 0.000 1.048 214 V CB -0.806 30.662 31.823 -0.592 0.000 0.666 214 V HN 0.481 nan 8.190 nan 0.000 0.456 215 Q N -0.077 119.536 119.800 -0.312 0.000 2.079 215 Q HA -0.053 4.287 4.340 -0.000 0.000 0.200 215 Q C 2.469 178.323 176.000 -0.242 0.000 0.974 215 Q CA 1.764 57.420 55.803 -0.246 0.000 0.840 215 Q CB -0.230 28.377 28.738 -0.218 0.000 0.898 215 Q HN 0.576 nan 8.270 nan 0.000 0.430 216 V N 1.122 120.863 119.914 -0.288 0.000 2.667 216 V HA -0.224 3.896 4.120 -0.000 0.000 0.252 216 V C 2.243 178.158 176.094 -0.300 0.000 1.065 216 V CA 1.528 63.642 62.300 -0.311 0.000 1.083 216 V CB -0.255 31.288 31.823 -0.468 0.000 0.692 216 V HN 0.274 nan 8.190 nan 0.000 0.468 217 K N -0.083 120.135 120.400 -0.303 0.000 2.063 217 K HA -0.280 4.040 4.320 -0.000 0.000 0.208 217 K C 2.097 178.516 176.600 -0.302 0.000 1.048 217 K CA 2.186 58.331 56.287 -0.236 0.000 0.928 217 K CB -0.119 32.265 32.500 -0.193 0.000 0.713 217 K HN 0.540 nan 8.250 nan 0.000 0.442 218 E N 0.305 120.339 120.200 -0.276 0.000 2.051 218 E HA -0.147 4.203 4.350 -0.000 0.000 0.192 218 E C 1.792 178.241 176.600 -0.251 0.000 0.991 218 E CA 1.483 57.719 56.400 -0.274 0.000 0.799 218 E CB -0.111 29.462 29.700 -0.212 0.000 0.748 218 E HN 0.132 nan 8.360 nan 0.000 0.449 219 V N 0.674 120.472 119.914 -0.194 0.000 2.295 219 V HA -0.254 3.866 4.120 -0.000 0.000 0.246 219 V C 2.464 178.490 176.094 -0.114 0.000 1.049 219 V CA 1.842 64.063 62.300 -0.132 0.000 1.024 219 V CB -0.509 31.259 31.823 -0.091 0.000 0.648 219 V HN 0.321 nan 8.190 nan 0.000 0.447 220 L N 0.836 121.992 121.223 -0.111 0.000 2.093 220 L HA -0.132 4.208 4.340 -0.000 0.000 0.208 220 L C 2.664 179.480 176.870 -0.091 0.000 1.085 220 L CA 1.716 56.548 54.840 -0.013 0.000 0.755 220 L CB -0.745 41.370 42.059 0.093 0.000 0.904 220 L HN 0.553 nan 8.230 nan 0.000 0.435 221 S N -0.737 114.693 115.700 -0.450 0.000 2.469 221 S HA -0.106 4.364 4.470 -0.000 0.000 0.238 221 S C 1.749 176.023 174.600 -0.544 0.000 0.998 221 S CA 0.621 58.197 58.200 -1.040 0.000 0.957 221 S CB -0.159 62.066 63.200 -1.625 0.000 0.764 221 S HN 0.297 nan 8.310 nan 0.000 0.514 222 K N 0.838 121.071 120.400 -0.278 0.000 2.426 222 K HA 0.367 4.687 4.320 -0.000 0.000 0.193 222 K C 0.457 177.031 176.600 -0.044 0.000 1.028 222 K CA -0.032 56.166 56.287 -0.147 0.000 1.047 222 K CB -0.284 32.145 32.500 -0.119 0.000 0.821 222 K HN 0.461 nan 8.250 nan 0.000 0.513 223 L N 1.123 122.347 121.223 0.002 0.000 2.418 223 L HA 0.149 4.489 4.340 -0.000 0.000 0.265 223 L C 0.961 177.892 176.870 0.102 0.000 1.143 223 L CA -0.436 54.443 54.840 0.066 0.000 0.809 223 L CB 1.121 43.242 42.059 0.105 0.000 1.124 223 L HN -0.056 nan 8.230 nan 0.000 0.456 224 S N 0.334 116.088 115.700 0.090 0.000 2.584 224 S HA 0.023 4.493 4.470 -0.000 0.000 0.270 224 S C 1.240 175.913 174.600 0.123 0.000 1.346 224 S CA -0.387 57.873 58.200 0.099 0.000 1.018 224 S CB 1.064 64.306 63.200 0.070 0.000 0.899 224 S HN 0.693 nan 8.310 nan 0.000 0.542 225 T N 2.846 117.474 114.554 0.123 0.000 2.833 225 T HA -0.077 4.273 4.350 -0.000 0.000 0.269 225 T C 0.461 175.224 174.700 0.106 0.000 1.054 225 T CA 0.975 63.149 62.100 0.123 0.000 1.135 225 T CB -0.273 68.659 68.868 0.108 0.000 0.869 225 T HN 0.430 nan 8.240 nan 0.000 0.466 226 L N 2.480 123.756 121.223 0.088 0.000 2.276 226 L HA 0.464 4.804 4.340 -0.000 0.000 0.286 226 L C -0.705 176.199 176.870 0.057 0.000 1.024 226 L CA -0.612 54.272 54.840 0.073 0.000 0.826 226 L CB 0.915 43.014 42.059 0.067 0.000 1.211 226 L HN -0.168 nan 8.230 nan 0.000 0.422 227 V N 5.175 125.118 119.914 0.048 0.000 2.488 227 V HA 0.261 4.381 4.120 -0.000 0.000 0.277 227 V C 0.168 176.252 176.094 -0.017 0.000 1.046 227 V CA -0.377 61.937 62.300 0.024 0.000 0.986 227 V CB 0.910 32.746 31.823 0.021 0.000 0.989 227 V HN 0.721 nan 8.190 nan 0.000 0.475 228 E N 3.017 123.208 120.200 -0.016 0.000 2.145 228 E HA 0.510 4.860 4.350 -0.000 0.000 0.270 228 E C -0.774 175.798 176.600 -0.046 0.000 0.906 228 E CA -0.417 55.965 56.400 -0.029 0.000 0.761 228 E CB 1.772 31.466 29.700 -0.010 0.000 1.116 228 E HN 0.658 nan 8.360 nan 0.000 0.408 229 T N 2.014 116.525 114.554 -0.072 0.000 2.848 229 T HA 0.339 4.689 4.350 -0.000 0.000 0.285 229 T C -0.344 174.326 174.700 -0.051 0.000 0.995 229 T CA -0.663 61.389 62.100 -0.081 0.000 0.970 229 T CB 1.641 70.405 68.868 -0.172 0.000 0.976 229 T HN 0.214 nan 8.240 nan 0.000 0.441 230 T N 3.478 118.016 114.554 -0.027 0.000 2.795 230 T HA 0.535 4.885 4.350 -0.000 0.000 0.282 230 T C -0.723 173.976 174.700 -0.001 0.000 0.980 230 T CA -0.557 61.535 62.100 -0.013 0.000 1.012 230 T CB 0.802 69.668 68.868 -0.003 0.000 0.936 230 T HN 0.224 nan 8.240 nan 0.000 0.457 231 L N 4.198 125.419 121.223 -0.004 0.000 2.294 231 L HA 0.455 4.795 4.340 -0.000 0.000 0.283 231 L C 0.093 176.965 176.870 0.004 0.000 1.015 231 L CA -0.440 54.403 54.840 0.004 0.000 0.831 231 L CB 0.739 42.793 42.059 -0.008 0.000 1.217 231 L HN 0.505 nan 8.230 nan 0.000 0.420 232 K N 2.260 122.667 120.400 0.011 0.000 2.187 232 K HA 0.064 4.384 4.320 -0.000 0.000 0.247 232 K C 1.049 177.649 176.600 -0.000 0.000 1.019 232 K CA 0.339 56.630 56.287 0.007 0.000 0.893 232 K CB 0.626 33.133 32.500 0.012 0.000 1.025 232 K HN 0.711 nan 8.250 nan 0.000 0.500 233 E N -0.242 119.957 120.200 -0.001 0.000 2.160 233 E HA -0.207 4.143 4.350 -0.000 0.000 0.195 233 E C 1.072 177.666 176.600 -0.010 0.000 0.991 233 E CA 1.778 58.175 56.400 -0.004 0.000 0.810 233 E CB -0.268 29.430 29.700 -0.002 0.000 0.742 233 E HN 0.692 nan 8.360 nan 0.000 0.466 234 T N -1.991 112.556 114.554 -0.011 0.000 3.107 234 T HA 0.103 4.453 4.350 -0.000 0.000 0.249 234 T C 0.416 175.098 174.700 -0.030 0.000 1.096 234 T CA -0.310 61.779 62.100 -0.019 0.000 1.012 234 T CB -0.007 68.851 68.868 -0.017 0.000 0.977 234 T HN 0.091 nan 8.240 nan 0.000 0.527 235 E N 1.695 121.880 120.200 -0.025 0.000 2.277 235 E HA 0.470 4.820 4.350 -0.000 0.000 0.274 235 E C -0.248 176.321 176.600 -0.053 0.000 1.022 235 E CA -0.817 55.563 56.400 -0.032 0.000 0.853 235 E CB 1.198 30.897 29.700 -0.002 0.000 1.086 235 E HN 0.557 nan 8.360 nan 0.000 0.397 236 K N 1.581 121.930 120.400 -0.086 0.000 2.352 236 K HA 0.757 5.077 4.320 -0.000 0.000 0.240 236 K C -1.005 175.519 176.600 -0.127 0.000 1.017 236 K CA -0.827 55.381 56.287 -0.133 0.000 0.851 236 K CB 1.872 34.233 32.500 -0.232 0.000 1.261 236 K HN 0.490 nan 8.250 nan 0.000 0.451 237 I N 0.171 120.651 120.570 -0.149 0.000 2.913 237 I HA 0.270 4.440 4.170 -0.000 0.000 0.302 237 I C -1.564 174.450 176.117 -0.171 0.000 1.246 237 I CA -0.400 60.816 61.300 -0.140 0.000 1.010 237 I CB 2.904 40.872 38.000 -0.053 0.000 1.259 237 I HN 0.798 nan 8.210 nan 0.000 0.434 238 T N 5.341 119.738 114.554 -0.261 0.000 2.779 238 T HA 0.543 4.893 4.350 -0.000 0.000 0.280 238 T C -0.881 173.703 174.700 -0.193 0.000 0.987 238 T CA -0.397 61.568 62.100 -0.224 0.000 0.966 238 T CB 1.529 70.028 68.868 -0.615 0.000 0.933 238 T HN 0.239 nan 8.240 nan 0.000 0.442 239 V N 3.005 122.879 119.914 -0.067 0.000 2.384 239 V HA 0.430 4.550 4.120 -0.000 0.000 0.287 239 V C -0.029 176.039 176.094 -0.042 0.000 1.020 239 V CA -0.820 61.442 62.300 -0.064 0.000 0.850 239 V CB 1.090 32.913 31.823 -0.001 0.000 0.987 239 V HN 1.022 nan 8.190 nan 0.000 0.436 240 C N 3.713 122.902 119.300 -0.186 0.000 2.435 240 C HA 0.879 5.339 4.460 -0.000 0.000 0.333 240 C C 1.204 176.186 174.990 -0.014 0.000 1.202 240 C CA -0.346 58.593 59.018 -0.133 0.000 1.830 240 C CB 1.150 28.588 27.740 -0.504 0.000 2.326 240 C HN 1.059 nan 8.230 nan 0.000 0.507 241 G N 0.848 109.686 108.800 0.063 0.000 2.630 241 G HA2 0.427 4.387 3.960 -0.000 0.000 0.223 241 G HA3 0.427 4.387 3.960 -0.000 0.000 0.223 241 G C -0.871 174.019 174.900 -0.016 0.000 1.434 241 G CA -0.282 44.848 45.100 0.050 0.000 1.057 241 G HN 0.746 nan 8.290 nan 0.000 0.570 242 D N -0.261 120.043 120.400 -0.161 0.000 2.525 242 D HA 0.250 4.890 4.640 -0.000 0.000 0.235 242 D C 1.360 177.468 176.300 -0.321 0.000 1.137 242 D CA 0.964 54.775 54.000 -0.315 0.000 0.868 242 D CB 1.169 41.744 40.800 -0.376 0.000 1.180 242 D HN 0.404 nan 8.370 nan 0.000 0.465 243 T N -2.445 111.997 114.554 -0.187 0.000 2.964 243 T HA -0.024 4.326 4.350 -0.000 0.000 0.250 243 T C 0.496 175.238 174.700 0.071 0.000 0.982 243 T CA -0.254 61.847 62.100 0.003 0.000 0.959 243 T CB -0.046 68.910 68.868 0.146 0.000 1.141 243 T HN 0.483 nan 8.240 nan 0.000 0.494 244 H N 2.021 121.098 119.070 0.011 0.000 2.527 244 H HA -0.156 4.400 4.556 -0.000 0.000 0.321 244 H C 1.549 176.913 175.328 0.060 0.000 1.092 244 H CA 1.062 57.116 56.048 0.011 0.000 1.118 244 H CB -1.853 27.960 29.762 0.086 0.000 1.536 244 H HN 0.969 nan 8.280 nan 0.000 0.407 245 G N 0.768 109.666 108.800 0.164 0.000 2.168 245 G HA2 -0.359 3.600 3.960 -0.000 0.000 0.257 245 G HA3 -0.359 3.600 3.960 -0.000 0.000 0.257 245 G C 0.450 175.539 174.900 0.315 0.000 0.997 245 G CA 0.595 45.816 45.100 0.202 0.000 0.708 245 G HN 0.617 nan 8.290 nan 0.000 0.520 246 Q N -0.536 119.432 119.800 0.281 0.000 3.006 246 Q HA 0.422 4.762 4.340 -0.000 0.000 0.260 246 Q C 1.228 177.390 176.000 0.271 0.000 1.356 246 Q CA -0.770 55.225 55.803 0.320 0.000 1.070 246 Q CB -0.060 28.831 28.738 0.257 0.000 1.507 246 Q HN 0.466 nan 8.270 nan 0.000 0.568 247 F N 0.569 120.603 119.950 0.141 0.000 2.161 247 F HA -0.279 4.248 4.527 -0.000 0.000 0.300 247 F C 0.914 176.556 175.800 -0.262 0.000 1.089 247 F CA 1.706 59.633 58.000 -0.121 0.000 1.282 247 F CB 0.126 38.962 39.000 -0.275 0.000 1.010 247 F HN 0.398 nan 8.300 nan 0.000 0.485 248 Y N 0.347 120.553 120.300 -0.157 0.000 2.314 248 Y HA -0.157 4.393 4.550 -0.000 0.000 0.293 248 Y C 2.361 178.177 175.900 -0.139 0.000 1.129 248 Y CA 1.331 59.309 58.100 -0.203 0.000 1.201 248 Y CB -0.749 37.672 38.460 -0.064 0.000 0.999 248 Y HN 0.070 nan 8.280 nan 0.000 0.541 249 D N -0.142 120.316 120.400 0.097 0.000 2.149 249 D HA -0.133 4.507 4.640 -0.000 0.000 0.201 249 D C 2.170 178.430 176.300 -0.067 0.000 0.972 249 D CA 0.787 54.856 54.000 0.115 0.000 0.835 249 D CB -0.370 40.590 40.800 0.267 0.000 0.966 249 D HN 0.272 nan 8.370 nan 0.000 0.476 250 L N 1.058 122.161 121.223 -0.200 0.000 2.012 250 L HA -0.141 4.199 4.340 -0.000 0.000 0.210 250 L C 2.224 178.701 176.870 -0.656 0.000 1.073 250 L CA 1.405 55.993 54.840 -0.421 0.000 0.748 250 L CB -0.605 41.216 42.059 -0.396 0.000 0.891 250 L HN -0.020 nan 8.230 nan 0.000 0.431 251 L N -0.349 120.508 121.223 -0.609 0.000 2.079 251 L HA -0.251 4.089 4.340 -0.000 0.000 0.210 251 L C 2.389 179.122 176.870 -0.227 0.000 1.081 251 L CA 1.668 56.267 54.840 -0.401 0.000 0.752 251 L CB -0.845 40.948 42.059 -0.444 0.000 0.896 251 L HN 0.449 nan 8.230 nan 0.000 0.433 252 N N 0.717 119.295 118.700 -0.203 0.000 2.166 252 N HA -0.170 4.570 4.740 -0.000 0.000 0.186 252 N C 1.767 177.125 175.510 -0.254 0.000 1.019 252 N CA 1.237 54.206 53.050 -0.135 0.000 0.856 252 N CB -0.117 38.347 38.487 -0.038 0.000 0.993 252 N HN 0.227 nan 8.380 nan 0.000 0.426 253 I N -0.438 119.875 120.570 -0.429 0.000 2.163 253 I HA -0.289 3.881 4.170 -0.000 0.000 0.243 253 I C 1.406 177.368 176.117 -0.258 0.000 1.085 253 I CA 0.993 61.977 61.300 -0.527 0.000 1.347 253 I CB -0.376 37.292 38.000 -0.553 0.000 1.044 253 I HN 0.082 nan 8.210 nan 0.000 0.408 254 F N 1.073 120.920 119.950 -0.171 0.000 2.234 254 F HA -0.142 4.385 4.527 -0.000 0.000 0.299 254 F C 2.478 178.223 175.800 -0.091 0.000 1.087 254 F CA 1.005 58.927 58.000 -0.131 0.000 1.340 254 F CB -0.983 37.927 39.000 -0.150 0.000 1.031 254 F HN 0.150 nan 8.300 nan 0.000 0.500 255 E N 0.048 120.294 120.200 0.076 0.000 2.107 255 E HA -0.110 4.240 4.350 -0.000 0.000 0.191 255 E C 2.289 178.903 176.600 0.024 0.000 0.982 255 E CA 0.757 57.184 56.400 0.045 0.000 0.809 255 E CB -0.244 29.474 29.700 0.028 0.000 0.756 255 E HN 0.345 nan 8.360 nan 0.000 0.459 256 L N 0.454 121.663 121.223 -0.024 0.000 2.109 256 L HA -0.091 4.249 4.340 -0.000 0.000 0.207 256 L C 1.993 178.852 176.870 -0.018 0.000 1.086 256 L CA 0.885 55.715 54.840 -0.016 0.000 0.760 256 L CB -0.044 41.975 42.059 -0.066 0.000 0.910 256 L HN 0.097 nan 8.230 nan 0.000 0.437 257 N N -0.629 118.034 118.700 -0.062 0.000 2.171 257 N HA 0.195 4.935 4.740 -0.000 0.000 0.212 257 N C 0.123 175.657 175.510 0.041 0.000 1.184 257 N CA 0.669 53.683 53.050 -0.060 0.000 0.888 257 N CB 0.970 39.234 38.487 -0.371 0.000 1.038 257 N HN 0.233 nan 8.380 nan 0.000 0.517 258 G N 0.443 109.287 108.800 0.074 0.000 2.692 258 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.686 258 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.686 258 G C -0.767 174.168 174.900 0.058 0.000 1.243 258 G CA -0.553 44.579 45.100 0.055 0.000 0.782 258 G HN 0.195 nan 8.290 nan 0.000 0.625 259 L N 2.161 123.333 121.223 -0.086 0.000 2.483 259 L HA 0.224 4.564 4.340 -0.000 0.000 0.276 259 L C -1.371 175.285 176.870 -0.357 0.000 1.213 259 L CA -1.256 53.367 54.840 -0.363 0.000 0.843 259 L CB 0.393 42.295 42.059 -0.261 0.000 1.107 259 L HN 0.384 nan 8.230 nan 0.000 0.487 260 P HA 0.038 nan 4.420 nan 0.000 0.267 260 P C -0.753 176.181 177.300 -0.611 0.000 1.200 260 P CA 0.078 62.921 63.100 -0.429 0.000 0.772 260 P CB 0.888 32.128 31.700 -0.767 0.000 0.855 261 S N 0.320 115.620 115.700 -0.668 0.000 2.655 261 S HA 0.278 4.748 4.470 -0.000 0.000 0.266 261 S C 0.506 174.666 174.600 -0.733 0.000 1.149 261 S CA -0.702 56.856 58.200 -1.070 0.000 0.818 261 S CB 0.619 63.507 63.200 -0.520 0.000 1.130 261 S HN 0.183 nan 8.310 nan 0.000 0.476 262 E N 1.010 120.832 120.200 -0.631 0.000 2.265 262 E HA 0.007 4.357 4.350 -0.000 0.000 0.196 262 E C 1.613 177.829 176.600 -0.640 0.000 0.996 262 E CA 1.725 57.668 56.400 -0.762 0.000 0.832 262 E CB -0.319 29.102 29.700 -0.464 0.000 0.756 262 E HN 0.807 nan 8.360 nan 0.000 0.491 263 T N -3.143 111.191 114.554 -0.365 0.000 3.054 263 T HA 0.108 4.458 4.350 -0.000 0.000 0.255 263 T C 0.558 175.139 174.700 -0.198 0.000 1.035 263 T CA -0.374 61.584 62.100 -0.236 0.000 0.941 263 T CB -0.051 68.718 68.868 -0.164 0.000 1.026 263 T HN -0.004 nan 8.240 nan 0.000 0.533 264 N N 2.363 120.934 118.700 -0.216 0.000 2.765 264 N HA 0.279 5.019 4.740 -0.000 0.000 0.277 264 N C -3.138 172.307 175.510 -0.108 0.000 1.750 264 N CA -1.506 51.437 53.050 -0.178 0.000 0.827 264 N CB 1.583 39.985 38.487 -0.141 0.000 1.200 264 N HN 0.187 nan 8.380 nan 0.000 0.494 265 P HA 0.231 nan 4.420 nan 0.000 0.276 265 P C -1.346 175.950 177.300 -0.008 0.000 1.244 265 P CA 0.103 63.263 63.100 0.100 0.000 0.801 265 P CB 0.954 32.779 31.700 0.208 0.000 1.006 266 Y N -0.162 120.172 120.300 0.057 0.000 2.512 266 Y HA 0.541 5.091 4.550 -0.000 0.000 0.348 266 Y C 0.211 176.048 175.900 -0.106 0.000 0.990 266 Y CA -0.652 57.403 58.100 -0.075 0.000 1.033 266 Y CB 1.944 40.377 38.460 -0.046 0.000 1.259 266 Y HN 0.114 nan 8.280 nan 0.000 0.461 267 I N 3.205 123.776 120.570 0.003 0.000 2.436 267 I HA 0.324 4.494 4.170 -0.000 0.000 0.289 267 I C -1.421 174.635 176.117 -0.102 0.000 1.010 267 I CA -0.554 60.765 61.300 0.031 0.000 1.098 267 I CB 1.295 39.317 38.000 0.037 0.000 1.266 267 I HN 0.374 nan 8.210 nan 0.000 0.434 268 F N 4.263 124.249 119.950 0.061 0.000 2.388 268 F HA 0.295 4.822 4.527 -0.000 0.000 0.358 268 F C 0.807 176.785 175.800 0.296 0.000 1.122 268 F CA -0.575 57.543 58.000 0.197 0.000 1.056 268 F CB 0.897 40.029 39.000 0.219 0.000 1.155 268 F HN 0.391 nan 8.300 nan 0.000 0.461 269 N N 3.183 122.053 118.700 0.283 0.000 3.250 269 N HA 0.358 5.098 4.740 -0.000 0.000 0.307 269 N C 0.252 175.823 175.510 0.100 0.000 1.355 269 N CA 0.644 53.802 53.050 0.180 0.000 1.192 269 N CB -0.294 38.265 38.487 0.120 0.000 1.478 269 N HN 0.873 nan 8.380 nan 0.000 0.543 270 G N 1.106 109.785 108.800 -0.203 0.000 2.829 270 G HA2 -0.206 3.753 3.960 -0.000 0.000 0.628 270 G HA3 -0.206 3.753 3.960 -0.000 0.000 0.628 270 G C -0.685 173.523 174.900 -1.154 0.000 1.412 270 G CA -0.355 44.187 45.100 -0.931 0.000 0.864 270 G HN 0.488 nan 8.290 nan 0.000 0.544 271 D N -1.358 118.263 120.400 -1.298 0.000 2.746 271 D HA -0.155 4.485 4.640 -0.000 0.000 0.241 271 D C 0.994 176.752 176.300 -0.903 0.000 1.140 271 D CA 1.634 55.047 54.000 -0.979 0.000 0.707 271 D CB -1.235 39.103 40.800 -0.770 0.000 1.034 271 D HN 0.619 nan 8.370 nan 0.000 0.423 272 F N -0.996 118.703 119.950 -0.418 0.000 2.367 272 F HA 0.072 4.599 4.527 -0.000 0.000 0.298 272 F C 1.800 177.416 175.800 -0.307 0.000 1.094 272 F CA 0.337 58.140 58.000 -0.328 0.000 1.409 272 F CB -0.270 38.531 39.000 -0.332 0.000 1.064 272 F HN 0.163 nan 8.300 nan 0.000 0.528 273 V N -3.738 116.039 119.914 -0.230 0.000 3.181 273 V HA 0.648 4.768 4.120 -0.000 0.000 0.314 273 V C -0.715 175.383 176.094 0.006 0.000 1.173 273 V CA -1.304 60.875 62.300 -0.201 0.000 1.052 273 V CB 1.621 33.035 31.823 -0.682 0.000 1.123 273 V HN 0.090 nan 8.190 nan 0.000 0.454 274 D N 0.132 120.610 120.400 0.129 0.000 10.806 274 D HA -0.077 4.563 4.640 -0.000 0.000 0.351 274 D C 0.807 177.168 176.300 0.101 0.000 3.130 274 D CA 0.798 54.916 54.000 0.196 0.000 2.646 274 D CB -0.136 40.796 40.800 0.220 0.000 1.204 274 D HN 1.029 nan 8.370 nan 0.000 0.941 275 R N -1.734 118.802 120.500 0.061 0.000 1.193 275 R HA -0.177 4.163 4.340 -0.000 0.000 0.018 275 R C 1.087 177.357 176.300 -0.050 0.000 0.960 275 R CA 2.208 58.272 56.100 -0.060 0.000 1.987 275 R CB -2.072 28.057 30.300 -0.285 0.000 0.132 275 R HN 0.750 nan 8.270 nan 0.000 0.732 276 G N 0.116 108.918 108.800 0.003 0.000 2.503 276 G HA2 0.362 4.322 3.960 -0.000 0.000 0.257 276 G HA3 0.362 4.322 3.960 -0.000 0.000 0.257 276 G C 0.365 175.252 174.900 -0.022 0.000 1.214 276 G CA 0.299 45.398 45.100 -0.001 0.000 0.839 276 G HN 0.251 nan 8.290 nan 0.000 0.559 277 S N 0.046 115.610 115.700 -0.227 0.000 2.582 277 S HA 0.201 4.671 4.470 -0.000 0.000 0.234 277 S C -0.262 173.993 174.600 -0.575 0.000 0.961 277 S CA -0.206 57.808 58.200 -0.311 0.000 0.953 277 S CB -0.134 62.819 63.200 -0.412 0.000 0.800 277 S HN 0.482 nan 8.310 nan 0.000 0.471 278 F N 0.427 120.450 119.950 0.121 0.000 2.879 278 F HA 0.396 4.923 4.527 -0.000 0.000 0.354 278 F C 1.468 177.277 175.800 0.015 0.000 1.291 278 F CA -0.512 57.522 58.000 0.056 0.000 1.238 278 F CB -0.089 38.993 39.000 0.138 0.000 1.005 278 F HN -0.039 nan 8.300 nan 0.000 0.508 279 S N -0.127 115.651 115.700 0.131 0.000 2.383 279 S HA -0.111 4.359 4.470 -0.000 0.000 0.227 279 S C 2.294 176.960 174.600 0.111 0.000 1.026 279 S CA 1.063 59.339 58.200 0.128 0.000 0.981 279 S CB -0.081 63.251 63.200 0.220 0.000 0.818 279 S HN 0.304 nan 8.310 nan 0.000 0.472 280 V N 1.781 121.766 119.914 0.118 0.000 2.332 280 V HA -0.195 3.925 4.120 -0.000 0.000 0.248 280 V C 2.318 178.356 176.094 -0.092 0.000 1.055 280 V CA 1.844 64.200 62.300 0.092 0.000 1.038 280 V CB -0.718 31.122 31.823 0.028 0.000 0.651 280 V HN 0.384 nan 8.190 nan 0.000 0.450 281 E N -0.146 119.825 120.200 -0.381 0.000 2.072 281 E HA -0.140 4.210 4.350 -0.000 0.000 0.191 281 E C 2.159 178.615 176.600 -0.240 0.000 0.985 281 E CA 1.168 57.034 56.400 -0.889 0.000 0.801 281 E CB -0.550 28.255 29.700 -1.491 0.000 0.750 281 E HN 0.385 nan 8.360 nan 0.000 0.452 282 V N 0.784 120.715 119.914 0.028 0.000 2.255 282 V HA -0.249 3.871 4.120 -0.000 0.000 0.247 282 V C 2.200 178.294 176.094 -0.000 0.000 1.051 282 V CA 1.723 64.118 62.300 0.158 0.000 1.018 282 V CB -0.371 31.524 31.823 0.121 0.000 0.641 282 V HN 0.240 nan 8.190 nan 0.000 0.445 283 I N -0.798 119.721 120.570 -0.084 0.000 2.315 283 I HA -0.150 4.020 4.170 -0.000 0.000 0.248 283 I C 2.021 178.004 176.117 -0.223 0.000 1.117 283 I CA 1.526 62.651 61.300 -0.293 0.000 1.404 283 I CB -0.213 37.614 38.000 -0.288 0.000 1.071 283 I HN 0.168 nan 8.210 nan 0.000 0.419 284 L N -0.678 120.621 121.223 0.126 0.000 2.156 284 L HA -0.165 4.175 4.340 -0.000 0.000 0.208 284 L C 2.328 179.351 176.870 0.255 0.000 1.095 284 L CA 1.437 56.461 54.840 0.308 0.000 0.770 284 L CB -0.955 41.393 42.059 0.481 0.000 0.914 284 L HN 0.188 nan 8.230 nan 0.000 0.439 285 T N 0.335 115.044 114.554 0.258 0.000 2.708 285 T HA -0.148 4.202 4.350 -0.000 0.000 0.266 285 T C 1.972 176.757 174.700 0.142 0.000 1.037 285 T CA 1.197 63.427 62.100 0.216 0.000 1.146 285 T CB -0.213 68.917 68.868 0.436 0.000 0.865 285 T HN 0.185 nan 8.240 nan 0.000 0.435 286 L N -0.217 121.057 121.223 0.085 0.000 2.046 286 L HA -0.049 4.291 4.340 -0.000 0.000 0.208 286 L C 2.442 179.460 176.870 0.247 0.000 1.077 286 L CA 1.207 56.112 54.840 0.109 0.000 0.747 286 L CB -0.612 41.290 42.059 -0.261 0.000 0.896 286 L HN 0.190 nan 8.230 nan 0.000 0.432 287 F N 0.592 120.597 119.950 0.090 0.000 2.171 287 F HA -0.085 4.442 4.527 -0.000 0.000 0.300 287 F C 2.505 178.306 175.800 0.002 0.000 1.090 287 F CA 0.976 59.023 58.000 0.079 0.000 1.293 287 F CB -1.625 37.438 39.000 0.105 0.000 1.013 287 F HN 0.018 nan 8.300 nan 0.000 0.486 288 G N -0.784 108.099 108.800 0.138 0.000 2.421 288 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.216 288 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.216 288 G C 1.617 176.375 174.900 -0.236 0.000 1.171 288 G CA 0.490 45.552 45.100 -0.064 0.000 0.775 288 G HN 0.229 nan 8.290 nan 0.000 0.543 289 F N 1.087 120.878 119.950 -0.265 0.000 2.234 289 F HA 0.088 4.615 4.527 -0.000 0.000 0.299 289 F C 2.488 178.037 175.800 -0.417 0.000 1.087 289 F CA 1.222 58.863 58.000 -0.599 0.000 1.340 289 F CB -0.168 37.989 39.000 -1.404 0.000 1.031 289 F HN 0.067 nan 8.300 nan 0.000 0.500 290 K N 0.915 121.373 120.400 0.097 0.000 2.057 290 K HA -0.120 4.200 4.320 -0.000 0.000 0.207 290 K C 1.902 178.566 176.600 0.106 0.000 1.049 290 K CA 1.456 57.924 56.287 0.301 0.000 0.931 290 K CB -0.678 32.043 32.500 0.368 0.000 0.714 290 K HN 0.270 nan 8.250 nan 0.000 0.440 291 L N 0.012 121.238 121.223 0.005 0.000 2.093 291 L HA -0.124 4.216 4.340 -0.000 0.000 0.208 291 L C 2.226 179.016 176.870 -0.133 0.000 1.085 291 L CA 0.567 55.361 54.840 -0.076 0.000 0.755 291 L CB -0.402 41.585 42.059 -0.120 0.000 0.904 291 L HN 0.206 nan 8.230 nan 0.000 0.435 292 L N -1.177 119.916 121.223 -0.216 0.000 2.131 292 L HA -0.089 4.251 4.340 -0.000 0.000 0.206 292 L C 0.262 176.816 176.870 -0.527 0.000 1.087 292 L CA 1.636 56.205 54.840 -0.452 0.000 0.767 292 L CB -0.086 41.579 42.059 -0.657 0.000 0.917 292 L HN 0.105 nan 8.230 nan 0.000 0.441 293 Y N -0.015 120.332 120.300 0.078 0.000 2.495 293 Y HA 0.383 4.933 4.550 -0.000 0.000 0.362 293 Y C -1.722 174.261 175.900 0.139 0.000 0.956 293 Y CA -2.748 55.433 58.100 0.135 0.000 1.127 293 Y CB -0.165 38.398 38.460 0.172 0.000 1.173 293 Y HN 0.108 nan 8.280 nan 0.000 0.639 294 P HA -0.114 nan 4.420 nan 0.000 0.220 294 P C 0.401 177.725 177.300 0.040 0.000 1.148 294 P CA 1.477 64.639 63.100 0.103 0.000 0.803 294 P CB 0.604 32.333 31.700 0.049 0.000 0.782 295 D N -1.771 118.650 120.400 0.034 0.000 2.339 295 D HA -0.006 4.634 4.640 -0.000 0.000 0.217 295 D C 0.743 176.794 176.300 -0.415 0.000 1.050 295 D CA 0.714 54.627 54.000 -0.145 0.000 0.856 295 D CB -0.267 40.425 40.800 -0.180 0.000 0.922 295 D HN 0.414 nan 8.370 nan 0.000 0.518 296 H N -1.852 117.213 119.070 -0.008 0.000 3.367 296 H HA 0.253 4.809 4.556 -0.000 0.000 0.257 296 H C -0.940 174.383 175.328 -0.009 0.000 1.201 296 H CA -0.285 55.769 56.048 0.009 0.000 1.102 296 H CB 0.702 30.506 29.762 0.069 0.000 1.656 296 H HN -0.110 nan 8.280 nan 0.000 0.662 297 F N 1.583 121.378 119.950 -0.259 0.000 2.612 297 F HA 0.381 4.908 4.527 -0.000 0.000 0.332 297 F C -1.105 174.581 175.800 -0.190 0.000 1.167 297 F CA -0.659 57.315 58.000 -0.045 0.000 0.970 297 F CB 0.760 39.870 39.000 0.183 0.000 1.234 297 F HN 0.062 nan 8.300 nan 0.000 0.453 298 H N 5.609 124.634 119.070 -0.074 0.000 2.529 298 H HA 0.678 5.234 4.556 -0.000 0.000 0.348 298 H C -1.068 174.289 175.328 0.049 0.000 1.079 298 H CA -0.766 55.309 56.048 0.046 0.000 1.198 298 H CB 1.957 31.750 29.762 0.052 0.000 1.521 298 H HN 0.470 nan 8.280 nan 0.000 0.514 299 L N 4.350 125.737 121.223 0.274 0.000 2.349 299 L HA 0.439 4.779 4.340 -0.000 0.000 0.278 299 L C -0.917 176.176 176.870 0.372 0.000 0.996 299 L CA -0.524 54.510 54.840 0.324 0.000 0.825 299 L CB 1.472 43.678 42.059 0.246 0.000 1.243 299 L HN 0.366 nan 8.230 nan 0.000 0.412 300 L N 2.805 124.270 121.223 0.403 0.000 2.331 300 L HA 0.571 4.911 4.340 -0.000 0.000 0.275 300 L C 0.201 177.184 176.870 0.188 0.000 1.022 300 L CA -0.721 54.272 54.840 0.255 0.000 0.812 300 L CB 2.022 44.179 42.059 0.164 0.000 1.257 300 L HN 0.577 nan 8.230 nan 0.000 0.435 301 R N 0.404 120.954 120.500 0.084 0.000 2.543 301 R HA 0.436 4.776 4.340 -0.000 0.000 0.277 301 R C -0.018 176.100 176.300 -0.303 0.000 1.074 301 R CA 0.060 56.115 56.100 -0.075 0.000 1.076 301 R CB 0.984 31.279 30.300 -0.008 0.000 0.993 301 R HN 0.844 nan 8.270 nan 0.000 0.459 302 G N 1.138 109.568 108.800 -0.616 0.000 2.667 302 G HA2 0.043 4.003 3.960 -0.000 0.000 0.310 302 G HA3 0.043 4.003 3.960 -0.000 0.000 0.310 302 G C 0.350 174.820 174.900 -0.717 0.000 1.259 302 G CA -0.682 43.800 45.100 -1.029 0.000 1.019 302 G HN 0.802 nan 8.290 nan 0.000 0.496 303 N N -0.843 117.371 118.700 -0.810 0.000 2.364 303 N HA -0.150 4.590 4.740 -0.000 0.000 0.183 303 N C 1.050 176.280 175.510 -0.467 0.000 1.022 303 N CA 1.144 53.759 53.050 -0.726 0.000 0.883 303 N CB -0.306 37.243 38.487 -1.563 0.000 0.965 303 N HN 0.595 nan 8.380 nan 0.000 0.438 304 H N -0.005 118.829 119.070 -0.394 0.000 2.548 304 H HA 0.150 4.706 4.556 -0.000 0.000 0.265 304 H C 0.051 175.260 175.328 -0.198 0.000 0.969 304 H CA 0.285 56.223 56.048 -0.184 0.000 1.155 304 H CB 0.465 30.156 29.762 -0.119 0.000 1.394 304 H HN 0.284 nan 8.280 nan 0.000 0.570 305 E N 1.414 121.445 120.200 -0.282 0.000 2.392 305 E HA 0.066 4.416 4.350 -0.000 0.000 0.307 305 E C -0.092 176.550 176.600 0.070 0.000 1.505 305 E CA -0.218 55.943 56.400 -0.399 0.000 1.716 305 E CB 0.147 29.408 29.700 -0.732 0.000 1.450 305 E HN 0.352 nan 8.360 nan 0.000 0.484 306 T N -3.651 111.040 114.554 0.229 0.000 2.868 306 T HA 0.257 4.607 4.350 -0.000 0.000 0.306 306 T C 0.297 175.216 174.700 0.366 0.000 1.224 306 T CA -0.939 61.328 62.100 0.279 0.000 1.012 306 T CB 1.604 70.589 68.868 0.195 0.000 1.221 306 T HN -0.230 nan 8.240 nan 0.000 0.499 307 D N 0.974 121.577 120.400 0.338 0.000 2.097 307 D HA -0.082 4.558 4.640 -0.000 0.000 0.197 307 D C 1.783 178.266 176.300 0.304 0.000 0.984 307 D CA 1.105 55.334 54.000 0.381 0.000 0.826 307 D CB -0.248 40.733 40.800 0.302 0.000 0.973 307 D HN 0.494 nan 8.370 nan 0.000 0.460 308 N N 0.281 119.124 118.700 0.238 0.000 2.094 308 N HA -0.118 4.622 4.740 -0.000 0.000 0.191 308 N C 1.755 177.401 175.510 0.227 0.000 1.023 308 N CA 0.915 54.082 53.050 0.196 0.000 0.857 308 N CB -0.193 38.400 38.487 0.177 0.000 1.013 308 N HN 0.186 nan 8.380 nan 0.000 0.426 309 M N 0.470 120.240 119.600 0.282 0.000 2.156 309 M HA -0.004 4.476 4.480 -0.000 0.000 0.264 309 M C 1.530 178.095 176.300 0.441 0.000 1.067 309 M CA 0.968 56.489 55.300 0.369 0.000 1.131 309 M CB -1.321 31.363 32.600 0.141 0.000 1.368 309 M HN 0.212 nan 8.290 nan 0.000 0.416 310 N N 0.079 119.029 118.700 0.416 0.000 2.223 310 N HA -0.213 4.527 4.740 -0.000 0.000 0.185 310 N C 1.788 177.427 175.510 0.215 0.000 1.016 310 N CA 0.799 54.114 53.050 0.443 0.000 0.863 310 N CB -0.117 38.760 38.487 0.650 0.000 0.983 310 N HN 0.461 nan 8.380 nan 0.000 0.429 311 Q N 0.721 120.603 119.800 0.136 0.000 2.167 311 Q HA -0.070 4.270 4.340 -0.000 0.000 0.202 311 Q C 1.686 177.671 176.000 -0.024 0.000 0.970 311 Q CA 1.098 56.906 55.803 0.007 0.000 0.855 311 Q CB 0.207 28.961 28.738 0.026 0.000 0.911 311 Q HN 0.444 nan 8.270 nan 0.000 0.438 312 I N -1.517 119.027 120.570 -0.043 0.000 2.927 312 I HA -0.097 4.073 4.170 -0.000 0.000 0.268 312 I C 0.645 176.580 176.117 -0.304 0.000 1.153 312 I CA 0.368 61.503 61.300 -0.275 0.000 1.459 312 I CB 0.315 37.973 38.000 -0.570 0.000 1.149 312 I HN 0.120 nan 8.210 nan 0.000 0.443 313 Y N 0.553 120.958 120.300 0.174 0.000 2.555 313 Y HA 0.408 4.958 4.550 -0.000 0.000 0.259 313 Y C 1.513 177.512 175.900 0.166 0.000 1.179 313 Y CA 0.212 58.425 58.100 0.188 0.000 1.230 313 Y CB 0.672 39.319 38.460 0.310 0.000 1.146 313 Y HN 0.216 nan 8.280 nan 0.000 0.526 314 G N -0.811 108.134 108.800 0.243 0.000 2.481 314 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.200 314 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.200 314 G C 0.988 176.012 174.900 0.207 0.000 1.012 314 G CA 0.177 45.402 45.100 0.207 0.000 0.676 314 G HN 0.260 nan 8.290 nan 0.000 0.488 315 F N 2.086 122.099 119.950 0.105 0.000 2.146 315 F HA 0.173 4.700 4.527 -0.000 0.000 0.298 315 F C 2.314 178.102 175.800 -0.019 0.000 1.096 315 F CA 2.384 60.422 58.000 0.063 0.000 1.275 315 F CB -0.104 39.002 39.000 0.177 0.000 1.008 315 F HN 0.349 nan 8.300 nan 0.000 0.480 316 E N -0.192 119.894 120.200 -0.190 0.000 2.085 316 E HA -0.175 4.175 4.350 -0.000 0.000 0.194 316 E C 2.462 178.816 176.600 -0.410 0.000 0.994 316 E CA 1.228 57.237 56.400 -0.650 0.000 0.801 316 E CB -0.737 28.477 29.700 -0.810 0.000 0.743 316 E HN 0.502 nan 8.360 nan 0.000 0.453 317 G N 0.929 109.606 108.800 -0.205 0.000 2.418 317 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.217 317 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.217 317 G C 1.438 176.236 174.900 -0.171 0.000 1.158 317 G CA 0.900 45.939 45.100 -0.103 0.000 0.771 317 G HN 0.382 nan 8.290 nan 0.000 0.545 318 E N -0.126 119.890 120.200 -0.306 0.000 2.072 318 E HA -0.095 4.255 4.350 -0.000 0.000 0.191 318 E C 2.654 178.933 176.600 -0.534 0.000 0.985 318 E CA 1.036 57.000 56.400 -0.727 0.000 0.801 318 E CB -0.043 29.255 29.700 -0.669 0.000 0.750 318 E HN 0.264 nan 8.360 nan 0.000 0.452 319 V N 1.246 120.871 119.914 -0.482 0.000 2.427 319 V HA -0.227 3.893 4.120 -0.000 0.000 0.248 319 V C 2.213 178.255 176.094 -0.087 0.000 1.051 319 V CA 1.852 63.992 62.300 -0.267 0.000 1.048 319 V CB -0.375 31.255 31.823 -0.321 0.000 0.666 319 V HN 0.207 nan 8.190 nan 0.000 0.456 320 K N 0.176 120.497 120.400 -0.132 0.000 2.148 320 K HA -0.072 4.248 4.320 -0.000 0.000 0.204 320 K C 2.262 178.827 176.600 -0.058 0.000 1.050 320 K CA 1.344 57.597 56.287 -0.056 0.000 0.942 320 K CB -0.319 32.137 32.500 -0.073 0.000 0.724 320 K HN 0.487 nan 8.250 nan 0.000 0.446 321 A N 1.544 124.296 122.820 -0.113 0.000 1.897 321 A HA -0.135 4.185 4.320 -0.000 0.000 0.215 321 A C 1.780 179.282 177.584 -0.138 0.000 1.181 321 A CA 1.342 53.328 52.037 -0.084 0.000 0.620 321 A CB -0.093 18.887 19.000 -0.032 0.000 0.821 321 A HN 0.143 nan 8.150 nan 0.000 0.443 322 K N -2.575 117.675 120.400 -0.251 0.000 2.211 322 K HA 0.137 4.457 4.320 -0.000 0.000 0.201 322 K C 0.603 176.877 176.600 -0.543 0.000 1.052 322 K CA 0.809 56.849 56.287 -0.411 0.000 0.973 322 K CB 0.031 32.209 32.500 -0.537 0.000 0.766 322 K HN 0.573 nan 8.250 nan 0.000 0.466 323 Y N -0.148 120.142 120.300 -0.017 0.000 2.420 323 Y HA 0.186 4.736 4.550 -0.000 0.000 0.099 323 Y C 0.678 176.582 175.900 0.007 0.000 1.023 323 Y CA -0.421 57.687 58.100 0.013 0.000 1.758 323 Y CB 0.174 38.675 38.460 0.067 0.000 1.102 323 Y HN -0.139 nan 8.280 nan 0.000 0.246 324 T N -2.608 112.088 114.554 0.236 0.000 2.792 324 T HA 0.621 4.971 4.350 -0.000 0.000 0.303 324 T C 0.552 175.335 174.700 0.138 0.000 1.310 324 T CA -0.332 61.846 62.100 0.130 0.000 1.007 324 T CB 1.398 70.325 68.868 0.100 0.000 1.335 324 T HN 0.507 nan 8.240 nan 0.000 0.504 325 A N 0.320 123.204 122.820 0.105 0.000 1.940 325 A HA -0.103 4.217 4.320 -0.000 0.000 0.219 325 A C 2.163 179.844 177.584 0.162 0.000 1.176 325 A CA 2.100 54.220 52.037 0.138 0.000 0.631 325 A CB -1.198 17.857 19.000 0.093 0.000 0.814 325 A HN 0.847 nan 8.150 nan 0.000 0.446 326 Q N -1.375 118.488 119.800 0.104 0.000 2.061 326 Q HA -0.174 4.166 4.340 -0.000 0.000 0.204 326 Q C 2.055 178.098 176.000 0.070 0.000 0.984 326 Q CA 1.919 57.766 55.803 0.073 0.000 0.846 326 Q CB -0.494 28.266 28.738 0.037 0.000 0.902 326 Q HN 0.673 nan 8.270 nan 0.000 0.421 327 M N -0.775 118.879 119.600 0.089 0.000 2.117 327 M HA -0.179 4.301 4.480 -0.000 0.000 0.262 327 M C 1.850 178.251 176.300 0.168 0.000 1.065 327 M CA 1.474 56.814 55.300 0.066 0.000 1.114 327 M CB -0.402 32.239 32.600 0.067 0.000 1.361 327 M HN 0.316 nan 8.290 nan 0.000 0.408 328 Y N 0.644 121.034 120.300 0.149 0.000 2.165 328 Y HA -0.280 4.270 4.550 -0.000 0.000 0.286 328 Y C 2.244 178.228 175.900 0.140 0.000 1.155 328 Y CA 2.540 60.731 58.100 0.152 0.000 1.164 328 Y CB -0.623 37.850 38.460 0.021 0.000 0.978 328 Y HN 0.519 nan 8.280 nan 0.000 0.513 329 E N -0.371 119.785 120.200 -0.073 0.000 2.085 329 E HA -0.254 4.096 4.350 -0.000 0.000 0.194 329 E C 2.108 178.606 176.600 -0.169 0.000 0.994 329 E CA 1.423 57.745 56.400 -0.131 0.000 0.801 329 E CB -0.424 29.284 29.700 0.013 0.000 0.743 329 E HN 0.470 nan 8.360 nan 0.000 0.453 330 L N 0.058 121.201 121.223 -0.134 0.000 2.046 330 L HA -0.093 4.247 4.340 -0.000 0.000 0.208 330 L C 1.917 178.629 176.870 -0.263 0.000 1.077 330 L CA 1.633 56.363 54.840 -0.182 0.000 0.747 330 L CB -0.717 41.221 42.059 -0.202 0.000 0.896 330 L HN 0.170 nan 8.230 nan 0.000 0.432 331 F N -0.519 119.253 119.950 -0.296 0.000 2.095 331 F HA -0.259 4.268 4.527 -0.000 0.000 0.298 331 F C 3.015 178.369 175.800 -0.744 0.000 1.104 331 F CA 1.917 59.644 58.000 -0.454 0.000 1.232 331 F CB -1.165 37.647 39.000 -0.313 0.000 0.987 331 F HN 0.225 nan 8.300 nan 0.000 0.475 332 S N -0.289 115.147 115.700 -0.440 0.000 2.370 332 S HA -0.231 4.238 4.470 -0.000 0.000 0.226 332 S C 1.965 176.514 174.600 -0.085 0.000 1.033 332 S CA 1.850 59.884 58.200 -0.276 0.000 1.011 332 S CB -0.357 62.662 63.200 -0.302 0.000 0.852 332 S HN 0.512 nan 8.310 nan 0.000 0.457 333 E N -0.018 120.126 120.200 -0.092 0.000 2.106 333 E HA -0.070 4.280 4.350 -0.000 0.000 0.192 333 E C 2.168 178.818 176.600 0.083 0.000 0.984 333 E CA 1.302 57.700 56.400 -0.003 0.000 0.806 333 E CB -0.181 29.521 29.700 0.002 0.000 0.750 333 E HN 0.399 nan 8.360 nan 0.000 0.458 334 V N 1.011 120.941 119.914 0.026 0.000 2.343 334 V HA -0.234 3.886 4.120 -0.000 0.000 0.247 334 V C 1.958 178.255 176.094 0.339 0.000 1.051 334 V CA 1.468 63.833 62.300 0.108 0.000 1.036 334 V CB -0.521 31.248 31.823 -0.090 0.000 0.654 334 V HN 0.200 nan 8.190 nan 0.000 0.451 335 F N 0.899 121.006 119.950 0.261 0.000 2.202 335 F HA -0.143 4.384 4.527 -0.000 0.000 0.301 335 F C 2.439 178.331 175.800 0.153 0.000 1.082 335 F CA 1.059 59.219 58.000 0.267 0.000 1.313 335 F CB -1.099 38.052 39.000 0.252 0.000 1.024 335 F HN 0.313 nan 8.300 nan 0.000 0.495 336 E N -1.851 118.489 120.200 0.233 0.000 2.265 336 E HA -0.236 4.114 4.350 -0.000 0.000 0.196 336 E C 1.647 178.156 176.600 -0.152 0.000 0.996 336 E CA 1.159 57.540 56.400 -0.031 0.000 0.832 336 E CB -0.376 29.198 29.700 -0.209 0.000 0.756 336 E HN 0.532 nan 8.360 nan 0.000 0.491 337 W N 0.696 122.078 121.300 0.137 0.000 3.290 337 W HA 0.200 4.860 4.660 -0.000 0.000 0.287 337 W C 0.126 176.720 176.519 0.126 0.000 1.288 337 W CA -0.719 56.686 57.345 0.099 0.000 1.725 337 W CB 0.327 29.815 29.460 0.048 0.000 1.103 337 W HN -0.109 nan 8.180 nan 0.000 0.670 338 L N 2.998 124.435 121.223 0.358 0.000 2.499 338 L HA 0.051 4.391 4.340 -0.000 0.000 0.273 338 L C -1.724 175.291 176.870 0.241 0.000 1.195 338 L CA -1.629 53.398 54.840 0.312 0.000 0.882 338 L CB -0.071 42.182 42.059 0.324 0.000 1.133 338 L HN -0.406 nan 8.230 nan 0.000 0.483 339 P HA 0.031 nan 4.420 nan 0.000 0.270 339 P C 0.393 177.778 177.300 0.142 0.000 1.223 339 P CA -0.113 63.094 63.100 0.179 0.000 0.785 339 P CB 0.616 32.418 31.700 0.170 0.000 0.923 340 L N -0.336 120.956 121.223 0.116 0.000 2.515 340 L HA 0.403 4.743 4.340 -0.000 0.000 0.223 340 L C 0.937 177.855 176.870 0.080 0.000 1.079 340 L CA 0.391 55.285 54.840 0.089 0.000 0.857 340 L CB -0.029 42.084 42.059 0.089 0.000 1.050 340 L HN 0.393 nan 8.230 nan 0.000 0.476 341 A N -0.188 122.684 122.820 0.087 0.000 2.610 341 A HA 0.638 4.958 4.320 -0.000 0.000 0.291 341 A C -1.546 176.072 177.584 0.056 0.000 1.086 341 A CA -0.370 51.709 52.037 0.070 0.000 0.677 341 A CB 1.808 20.860 19.000 0.086 0.000 1.278 341 A HN 0.024 nan 8.150 nan 0.000 0.414 342 Q N -0.113 119.703 119.800 0.027 0.000 2.331 342 Q HA 0.573 4.913 4.340 -0.000 0.000 0.272 342 Q C -1.735 174.248 176.000 -0.027 0.000 1.062 342 Q CA -0.491 55.303 55.803 -0.015 0.000 0.806 342 Q CB 2.249 30.953 28.738 -0.057 0.000 1.312 342 Q HN 1.044 nan 8.270 nan 0.000 0.431 343 C N 5.877 125.155 119.300 -0.036 0.000 2.319 343 C HA 0.631 5.091 4.460 -0.000 0.000 0.323 343 C C -0.787 174.164 174.990 -0.066 0.000 1.277 343 C CA -0.605 58.389 59.018 -0.040 0.000 1.517 343 C CB -0.007 27.727 27.740 -0.011 0.000 2.206 343 C HN 0.735 nan 8.230 nan 0.000 0.486 344 I N 7.069 127.591 120.570 -0.081 0.000 2.315 344 I HA 0.331 4.501 4.170 -0.000 0.000 0.291 344 I C 0.638 176.719 176.117 -0.060 0.000 1.006 344 I CA 0.221 61.474 61.300 -0.078 0.000 1.265 344 I CB 0.542 38.490 38.000 -0.087 0.000 1.387 344 I HN 0.781 nan 8.210 nan 0.000 0.475 345 N N 4.674 123.348 118.700 -0.043 0.000 2.714 345 N HA -0.204 4.536 4.740 -0.000 0.000 0.250 345 N C 1.140 176.634 175.510 -0.027 0.000 1.117 345 N CA 1.334 54.367 53.050 -0.029 0.000 0.719 345 N CB -1.240 37.233 38.487 -0.022 0.000 1.081 345 N HN 1.093 nan 8.380 nan 0.000 0.557 346 G N -1.412 107.370 108.800 -0.031 0.000 2.203 346 G HA2 -0.386 3.574 3.960 -0.000 0.000 0.263 346 G HA3 -0.386 3.574 3.960 -0.000 0.000 0.263 346 G C 0.991 175.873 174.900 -0.031 0.000 1.012 346 G CA 1.208 46.291 45.100 -0.028 0.000 0.749 346 G HN 0.441 nan 8.290 nan 0.000 0.512 347 K N -1.566 118.808 120.400 -0.045 0.000 2.493 347 K HA 0.326 4.646 4.320 -0.000 0.000 0.201 347 K C 0.639 177.167 176.600 -0.120 0.000 1.355 347 K CA 0.629 56.887 56.287 -0.049 0.000 0.953 347 K CB 0.976 33.461 32.500 -0.024 0.000 1.316 347 K HN 0.341 nan 8.250 nan 0.000 0.522 348 V N 2.915 122.719 119.914 -0.183 0.000 2.409 348 V HA 0.362 4.482 4.120 -0.000 0.000 0.291 348 V C -0.811 175.171 176.094 -0.187 0.000 1.020 348 V CA -1.020 61.070 62.300 -0.350 0.000 0.848 348 V CB 1.801 33.330 31.823 -0.490 0.000 0.990 348 V HN 0.015 nan 8.190 nan 0.000 0.430 349 L N 6.739 127.885 121.223 -0.129 0.000 2.307 349 L HA 0.679 5.019 4.340 -0.000 0.000 0.284 349 L C -0.561 176.287 176.870 -0.037 0.000 1.023 349 L CA 0.145 54.971 54.840 -0.022 0.000 0.810 349 L CB 1.211 43.334 42.059 0.107 0.000 1.231 349 L HN 0.540 nan 8.230 nan 0.000 0.423 350 I N 6.965 127.523 120.570 -0.021 0.000 2.433 350 I HA 0.572 4.742 4.170 -0.000 0.000 0.292 350 I C -0.214 175.907 176.117 0.006 0.000 1.001 350 I CA -0.506 60.789 61.300 -0.009 0.000 1.119 350 I CB 1.683 39.677 38.000 -0.010 0.000 1.289 350 I HN 0.625 nan 8.210 nan 0.000 0.438 351 M N 3.704 123.301 119.600 -0.005 0.000 2.644 351 M HA 0.369 4.849 4.480 -0.000 0.000 0.273 351 M C -0.190 176.100 176.300 -0.017 0.000 1.253 351 M CA -0.582 54.713 55.300 -0.009 0.000 0.852 351 M CB 1.557 34.122 32.600 -0.059 0.000 1.708 351 M HN 0.612 nan 8.290 nan 0.000 0.471 352 H N 1.407 120.407 119.070 -0.117 0.000 2.299 352 H HA 0.221 4.777 4.556 -0.000 0.000 0.302 352 H C 1.457 176.675 175.328 -0.183 0.000 1.078 352 H CA 3.433 59.386 56.048 -0.159 0.000 1.323 352 H CB 0.027 29.636 29.762 -0.255 0.000 1.381 352 H HN 0.867 nan 8.280 nan 0.000 0.498 353 G N -1.738 106.876 108.800 -0.311 0.000 2.664 353 G HA2 0.432 4.392 3.960 -0.000 0.000 0.216 353 G HA3 0.432 4.392 3.960 -0.000 0.000 0.216 353 G C 0.554 175.388 174.900 -0.110 0.000 1.243 353 G CA 0.493 45.365 45.100 -0.379 0.000 0.859 353 G HN 0.822 nan 8.290 nan 0.000 0.574 354 G N -1.310 107.382 108.800 -0.180 0.000 2.512 354 G HA2 0.324 4.284 3.960 -0.000 0.000 0.181 354 G HA3 0.324 4.284 3.960 -0.000 0.000 0.181 354 G C -0.791 173.649 174.900 -0.767 0.000 1.173 354 G CA -0.447 44.509 45.100 -0.240 0.000 0.988 354 G HN 0.342 nan 8.290 nan 0.000 0.485 355 L N -0.413 120.005 121.223 -1.342 0.000 2.770 355 L HA 0.693 5.033 4.340 -0.000 0.000 0.229 355 L C -0.117 175.986 176.870 -1.279 0.000 1.173 355 L CA -0.705 53.157 54.840 -1.630 0.000 0.871 355 L CB 0.393 41.479 42.059 -1.621 0.000 1.682 355 L HN 0.387 nan 8.230 nan 0.000 0.523 356 F N -1.506 118.161 119.950 -0.473 0.000 2.483 356 F HA 0.267 4.794 4.527 -0.000 0.000 0.329 356 F C 1.252 177.008 175.800 -0.073 0.000 1.064 356 F CA -0.429 57.457 58.000 -0.190 0.000 0.986 356 F CB 1.448 40.375 39.000 -0.123 0.000 1.218 356 F HN 0.229 nan 8.300 nan 0.000 0.484 357 S N -0.426 115.384 115.700 0.183 0.000 2.522 357 S HA 0.031 4.501 4.470 -0.000 0.000 0.227 357 S C 0.013 174.687 174.600 0.123 0.000 0.986 357 S CA 0.524 58.803 58.200 0.133 0.000 0.929 357 S CB -0.354 62.912 63.200 0.110 0.000 0.769 357 S HN 0.425 nan 8.310 nan 0.000 0.529 358 E N 1.236 121.522 120.200 0.143 0.000 2.317 358 E HA 0.375 4.725 4.350 -0.000 0.000 0.270 358 E C -1.268 175.396 176.600 0.108 0.000 0.885 358 E CA -0.751 55.708 56.400 0.098 0.000 0.760 358 E CB 0.942 30.679 29.700 0.061 0.000 1.227 358 E HN -0.019 nan 8.360 nan 0.000 0.434 359 D N -0.195 120.257 120.400 0.086 0.000 2.344 359 D HA 0.385 5.025 4.640 -0.000 0.000 0.244 359 D C 1.154 177.488 176.300 0.056 0.000 1.134 359 D CA 0.851 54.906 54.000 0.092 0.000 0.930 359 D CB 0.966 41.812 40.800 0.076 0.000 1.175 359 D HN 0.671 nan 8.370 nan 0.000 0.437 360 G N -0.199 108.638 108.800 0.061 0.000 2.157 360 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.239 360 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.239 360 G C 0.240 175.118 174.900 -0.036 0.000 0.982 360 G CA 0.082 45.187 45.100 0.007 0.000 0.650 360 G HN 0.455 nan 8.290 nan 0.000 0.527 361 V N 2.072 121.960 119.914 -0.043 0.000 2.637 361 V HA 0.562 4.682 4.120 -0.000 0.000 0.296 361 V C 1.139 177.185 176.094 -0.080 0.000 1.046 361 V CA 0.743 62.933 62.300 -0.185 0.000 1.066 361 V CB 1.100 32.506 31.823 -0.695 0.000 0.968 361 V HN 0.820 nan 8.190 nan 0.000 0.483 362 T N 1.941 116.424 114.554 -0.119 0.000 2.942 362 T HA 0.577 4.927 4.350 -0.000 0.000 0.289 362 T C 0.975 175.644 174.700 -0.051 0.000 1.044 362 T CA -0.844 61.183 62.100 -0.122 0.000 1.023 362 T CB 1.351 70.154 68.868 -0.107 0.000 1.123 362 T HN 0.249 nan 8.240 nan 0.000 0.512 363 L N 0.150 121.340 121.223 -0.054 0.000 2.081 363 L HA -0.094 4.246 4.340 -0.000 0.000 0.212 363 L C 2.484 179.359 176.870 0.009 0.000 1.080 363 L CA 1.829 56.678 54.840 0.014 0.000 0.754 363 L CB -0.587 41.467 42.059 -0.010 0.000 0.893 363 L HN 0.791 nan 8.230 nan 0.000 0.433 364 D N -0.185 120.203 120.400 -0.019 0.000 2.144 364 D HA -0.186 4.454 4.640 -0.000 0.000 0.200 364 D C 1.764 178.058 176.300 -0.011 0.000 0.978 364 D CA 0.957 54.950 54.000 -0.012 0.000 0.833 364 D CB 0.061 40.849 40.800 -0.020 0.000 0.961 364 D HN 0.215 nan 8.370 nan 0.000 0.470 365 D N -0.159 120.222 120.400 -0.033 0.000 2.123 365 D HA -0.147 4.493 4.640 -0.000 0.000 0.196 365 D C 2.225 178.514 176.300 -0.018 0.000 0.992 365 D CA 0.697 54.669 54.000 -0.046 0.000 0.833 365 D CB -0.171 40.565 40.800 -0.107 0.000 0.954 365 D HN 0.383 nan 8.370 nan 0.000 0.455 366 I N 0.366 120.941 120.570 0.009 0.000 2.202 366 I HA -0.208 3.962 4.170 -0.000 0.000 0.242 366 I C 2.610 178.766 176.117 0.066 0.000 1.091 366 I CA 0.677 62.017 61.300 0.066 0.000 1.368 366 I CB -0.164 37.917 38.000 0.136 0.000 1.058 366 I HN -0.122 nan 8.210 nan 0.000 0.410 367 R N 1.376 121.908 120.500 0.053 0.000 2.117 367 R HA -0.185 4.155 4.340 -0.000 0.000 0.243 367 R C 1.878 178.208 176.300 0.050 0.000 1.143 367 R CA 1.563 57.694 56.100 0.052 0.000 0.968 367 R CB 0.001 30.323 30.300 0.036 0.000 0.863 367 R HN 0.268 nan 8.270 nan 0.000 0.444 368 K N -0.305 120.116 120.400 0.036 0.000 2.444 368 K HA 0.135 4.455 4.320 -0.000 0.000 0.193 368 K C -0.050 176.571 176.600 0.036 0.000 1.024 368 K CA -0.106 56.201 56.287 0.033 0.000 1.077 368 K CB 0.346 32.857 32.500 0.017 0.000 0.833 368 K HN 0.166 nan 8.250 nan 0.000 0.517 369 I N 2.837 123.433 120.570 0.043 0.000 2.668 369 I HA -0.090 4.080 4.170 -0.000 0.000 0.285 369 I C 0.169 176.314 176.117 0.046 0.000 1.168 369 I CA 0.497 61.824 61.300 0.045 0.000 1.424 369 I CB 0.359 38.395 38.000 0.060 0.000 1.377 369 I HN 0.069 nan 8.210 nan 0.000 0.560 370 E N 7.211 127.429 120.200 0.030 0.000 1.996 370 E HA 0.073 4.423 4.350 -0.000 0.000 0.280 370 E C 0.743 177.328 176.600 -0.024 0.000 1.092 370 E CA -0.237 56.171 56.400 0.015 0.000 0.862 370 E CB 0.558 30.264 29.700 0.010 0.000 1.066 370 E HN 0.551 nan 8.360 nan 0.000 0.396 371 R N 2.492 122.967 120.500 -0.042 0.000 2.300 371 R HA -0.001 4.339 4.340 -0.000 0.000 0.199 371 R C 0.253 176.436 176.300 -0.195 0.000 0.920 371 R CA -0.023 56.040 56.100 -0.062 0.000 1.046 371 R CB -0.040 30.266 30.300 0.010 0.000 0.984 371 R HN 0.196 nan 8.270 nan 0.000 0.493 372 N N 2.802 121.262 118.700 -0.400 0.000 3.050 372 N HA 0.004 4.744 4.740 -0.000 0.000 0.289 372 N C -0.815 174.467 175.510 -0.380 0.000 1.209 372 N CA -0.255 52.365 53.050 -0.716 0.000 1.154 372 N CB 0.126 37.708 38.487 -1.508 0.000 1.444 372 N HN 0.486 nan 8.380 nan 0.000 0.529 373 R N -1.442 118.929 120.500 -0.215 0.000 2.752 373 R HA 0.276 4.616 4.340 -0.000 0.000 0.277 373 R C -1.231 175.054 176.300 -0.024 0.000 1.024 373 R CA -0.948 55.094 56.100 -0.096 0.000 0.866 373 R CB 0.478 30.741 30.300 -0.062 0.000 1.278 373 R HN -0.092 nan 8.270 nan 0.000 0.473 374 Q N 0.883 120.695 119.800 0.020 0.000 2.327 374 Q HA 0.318 4.657 4.340 -0.000 0.000 0.254 374 Q C -2.155 173.883 176.000 0.064 0.000 0.952 374 Q CA -1.807 54.036 55.803 0.066 0.000 0.884 374 Q CB 0.685 29.473 28.738 0.084 0.000 1.224 374 Q HN 0.383 nan 8.270 nan 0.000 0.422 375 P HA 0.103 nan 4.420 nan 0.000 0.269 375 P C -2.217 175.131 177.300 0.080 0.000 1.209 375 P CA -0.845 62.316 63.100 0.102 0.000 0.776 375 P CB -0.250 31.552 31.700 0.171 0.000 0.876 376 P HA 0.042 nan 4.420 nan 0.000 0.274 376 P C 0.159 177.473 177.300 0.023 0.000 1.256 376 P CA -0.023 63.101 63.100 0.039 0.000 0.795 376 P CB 0.631 32.353 31.700 0.037 0.000 1.038 377 D N -1.431 118.966 120.400 -0.005 0.000 2.363 377 D HA -0.036 4.604 4.640 -0.000 0.000 0.220 377 D C 0.324 176.597 176.300 -0.045 0.000 0.994 377 D CA 0.246 54.216 54.000 -0.050 0.000 0.890 377 D CB -0.213 40.558 40.800 -0.049 0.000 0.906 377 D HN 0.384 nan 8.370 nan 0.000 0.530 378 S N -2.400 113.298 115.700 -0.002 0.000 2.596 378 S HA 0.663 5.133 4.470 -0.000 0.000 0.270 378 S C 0.046 174.675 174.600 0.049 0.000 1.155 378 S CA -0.277 57.934 58.200 0.018 0.000 0.827 378 S CB 1.876 65.084 63.200 0.013 0.000 1.130 378 S HN 0.920 nan 8.310 nan 0.000 0.467 379 G N 1.455 110.299 108.800 0.073 0.000 2.566 379 G HA2 0.056 4.016 3.960 -0.000 0.000 0.599 379 G HA3 0.056 4.016 3.960 -0.000 0.000 0.599 379 G C -2.643 172.350 174.900 0.155 0.000 1.292 379 G CA -0.172 44.984 45.100 0.093 0.000 0.922 379 G HN 0.669 nan 8.290 nan 0.000 0.514 380 P HA -0.086 nan 4.420 nan 0.000 0.215 380 P C 2.214 179.701 177.300 0.311 0.000 1.153 380 P CA 2.072 65.371 63.100 0.330 0.000 0.853 380 P CB -0.024 31.738 31.700 0.103 0.000 0.788 381 M N -1.023 118.687 119.600 0.182 0.000 2.108 381 M HA -0.217 4.263 4.480 -0.000 0.000 0.261 381 M C 2.210 178.602 176.300 0.153 0.000 1.066 381 M CA 1.885 57.274 55.300 0.147 0.000 1.107 381 M CB -0.902 31.759 32.600 0.102 0.000 1.356 381 M HN 0.014 nan 8.290 nan 0.000 0.406 382 C N 1.091 120.487 119.300 0.160 0.000 2.436 382 C HA -0.182 4.278 4.460 -0.000 0.000 0.277 382 C C 2.215 177.338 174.990 0.220 0.000 1.241 382 C CA 1.787 60.927 59.018 0.203 0.000 1.721 382 C CB -1.228 26.580 27.740 0.113 0.000 2.043 382 C HN 0.623 nan 8.230 nan 0.000 0.472 383 D N 0.544 121.027 120.400 0.138 0.000 2.123 383 D HA -0.108 4.532 4.640 -0.000 0.000 0.196 383 D C 2.119 178.340 176.300 -0.131 0.000 0.992 383 D CA 1.263 55.274 54.000 0.018 0.000 0.833 383 D CB -0.591 40.183 40.800 -0.042 0.000 0.954 383 D HN 0.528 nan 8.370 nan 0.000 0.455 384 L N 0.151 121.298 121.223 -0.128 0.000 2.127 384 L HA -0.149 4.191 4.340 -0.000 0.000 0.211 384 L C 2.318 179.112 176.870 -0.126 0.000 1.089 384 L CA 0.752 55.485 54.840 -0.179 0.000 0.757 384 L CB -0.148 41.899 42.059 -0.020 0.000 0.899 384 L HN 0.046 nan 8.230 nan 0.000 0.434 385 L N -3.371 117.815 121.223 -0.061 0.000 2.477 385 L HA -0.043 4.297 4.340 -0.000 0.000 0.220 385 L C 1.532 178.126 176.870 -0.461 0.000 1.106 385 L CA 0.489 55.212 54.840 -0.195 0.000 0.851 385 L CB -0.027 41.939 42.059 -0.154 0.000 0.994 385 L HN 0.316 nan 8.230 nan 0.000 0.462 386 W N -0.904 120.274 121.300 -0.204 0.000 2.782 386 W HA 0.134 4.794 4.660 -0.000 0.000 0.268 386 W C 1.542 178.118 176.519 0.096 0.000 1.043 386 W CA -0.146 57.144 57.345 -0.092 0.000 1.387 386 W CB 0.469 29.949 29.460 0.034 0.000 0.904 386 W HN -0.099 nan 8.180 nan 0.000 0.625 387 S N 0.988 116.823 115.700 0.226 0.000 2.600 387 S HA 0.300 4.770 4.470 -0.000 0.000 0.265 387 S C -0.300 174.521 174.600 0.368 0.000 1.325 387 S CA -0.142 58.232 58.200 0.290 0.000 1.002 387 S CB 1.214 64.537 63.200 0.206 0.000 0.921 387 S HN -0.014 nan 8.310 nan 0.000 0.554 388 D N 1.451 122.028 120.400 0.295 0.000 2.671 388 D HA 0.487 5.127 4.640 -0.000 0.000 0.232 388 D C -2.799 173.237 176.300 -0.442 0.000 1.114 388 D CA -1.350 52.677 54.000 0.045 0.000 0.858 388 D CB 2.096 42.883 40.800 -0.020 0.000 1.544 388 D HN 0.373 nan 8.370 nan 0.000 0.471 389 P HA 0.107 nan 4.420 nan 0.000 0.274 389 P C -0.966 176.051 177.300 -0.472 0.000 1.231 389 P CA -0.230 62.201 63.100 -1.115 0.000 0.790 389 P CB 1.053 32.196 31.700 -0.928 0.000 0.951 390 Q N 2.453 122.091 119.800 -0.269 0.000 2.433 390 Q HA 0.507 4.847 4.340 -0.000 0.000 0.279 390 Q C -2.375 173.648 176.000 0.038 0.000 1.105 390 Q CA -2.163 53.581 55.803 -0.098 0.000 0.815 390 Q CB 1.872 30.566 28.738 -0.075 0.000 1.403 390 Q HN 0.135 nan 8.270 nan 0.000 0.435 391 P HA -0.152 nan 4.420 nan 0.000 0.222 391 P C -0.101 177.199 177.300 -0.000 0.000 1.153 391 P CA 1.120 64.240 63.100 0.033 0.000 0.798 391 P CB 0.254 31.951 31.700 -0.005 0.000 0.796 392 Q N 0.632 120.422 119.800 -0.016 0.000 2.259 392 Q HA 0.158 4.498 4.340 -0.000 0.000 0.246 392 Q C -0.268 175.713 176.000 -0.033 0.000 0.920 392 Q CA -0.568 55.221 55.803 -0.023 0.000 0.895 392 Q CB 0.382 29.110 28.738 -0.016 0.000 1.220 392 Q HN -0.063 nan 8.270 nan 0.000 0.439 393 N N 0.520 119.200 118.700 -0.033 0.000 2.395 393 N HA 0.348 5.088 4.740 -0.000 0.000 0.246 393 N C 0.520 176.029 175.510 -0.002 0.000 1.246 393 N CA 1.655 54.688 53.050 -0.027 0.000 0.879 393 N CB 0.449 38.925 38.487 -0.018 0.000 1.098 393 N HN 0.907 nan 8.380 nan 0.000 0.444 394 G N 0.911 109.721 108.800 0.016 0.000 2.384 394 G HA2 -0.104 3.855 3.960 -0.000 0.000 0.204 394 G HA3 -0.104 3.855 3.960 -0.000 0.000 0.204 394 G C -1.152 173.788 174.900 0.067 0.000 1.237 394 G CA -0.828 44.295 45.100 0.038 0.000 1.060 394 G HN 0.611 nan 8.290 nan 0.000 0.514 395 R N -0.598 119.943 120.500 0.067 0.000 2.744 395 R HA 0.739 5.079 4.340 -0.000 0.000 0.279 395 R C -0.905 175.430 176.300 0.059 0.000 0.977 395 R CA -0.622 55.530 56.100 0.088 0.000 0.906 395 R CB 2.209 32.572 30.300 0.105 0.000 1.197 395 R HN 0.602 nan 8.270 nan 0.000 0.463 396 S N 1.563 117.298 115.700 0.059 0.000 2.568 396 S HA 0.490 4.960 4.470 -0.000 0.000 0.293 396 S C 0.021 174.649 174.600 0.045 0.000 1.089 396 S CA -0.798 57.426 58.200 0.039 0.000 0.945 396 S CB 1.424 64.637 63.200 0.022 0.000 1.077 396 S HN 0.397 nan 8.310 nan 0.000 0.485 397 I N 2.275 122.865 120.570 0.033 0.000 2.683 397 I HA 0.009 4.179 4.170 -0.000 0.000 0.286 397 I C 0.981 177.115 176.117 0.028 0.000 1.175 397 I CA 0.209 61.526 61.300 0.028 0.000 1.429 397 I CB 0.589 38.598 38.000 0.016 0.000 1.371 397 I HN 0.525 nan 8.210 nan 0.000 0.569 398 S N 5.163 120.884 115.700 0.035 0.000 2.562 398 S HA 0.081 4.551 4.470 -0.000 0.000 0.281 398 S C 1.122 175.735 174.600 0.023 0.000 1.333 398 S CA -0.420 57.805 58.200 0.042 0.000 1.052 398 S CB 0.623 63.866 63.200 0.071 0.000 0.884 398 S HN 0.579 nan 8.310 nan 0.000 0.506 399 K N 3.032 123.445 120.400 0.022 0.000 2.362 399 K HA -0.001 4.319 4.320 -0.000 0.000 0.200 399 K C 1.883 178.497 176.600 0.023 0.000 1.046 399 K CA 0.861 57.157 56.287 0.014 0.000 0.952 399 K CB -0.002 32.500 32.500 0.004 0.000 0.753 399 K HN 0.553 nan 8.250 nan 0.000 0.466 400 R N -0.296 120.230 120.500 0.044 0.000 2.236 400 R HA 0.003 4.342 4.340 -0.000 0.000 0.208 400 R C 1.205 177.487 176.300 -0.031 0.000 1.036 400 R CA 0.733 56.869 56.100 0.060 0.000 1.001 400 R CB 0.124 30.532 30.300 0.181 0.000 0.896 400 R HN 0.385 nan 8.270 nan 0.000 0.464 401 G N 0.749 109.520 108.800 -0.049 0.000 2.176 401 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.253 401 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.253 401 G C -0.197 174.608 174.900 -0.158 0.000 0.979 401 G CA 0.132 45.180 45.100 -0.087 0.000 0.641 401 G HN 0.305 nan 8.290 nan 0.000 0.530 402 V N -0.980 118.818 119.914 -0.193 0.000 2.851 402 V HA 0.780 4.899 4.120 -0.000 0.000 0.307 402 V C 0.547 176.574 176.094 -0.113 0.000 1.129 402 V CA 1.175 63.298 62.300 -0.294 0.000 0.932 402 V CB 1.340 32.683 31.823 -0.800 0.000 1.024 402 V HN 2.269 nan 8.190 nan 0.000 0.426 403 S N 3.654 119.323 115.700 -0.052 0.000 3.368 403 S HA -0.185 4.285 4.470 -0.000 0.000 0.632 403 S C 0.067 174.714 174.600 0.078 0.000 2.690 403 S CA 1.238 59.470 58.200 0.054 0.000 3.124 403 S CB -1.340 61.947 63.200 0.145 0.000 0.317 403 S HN 2.785 nan 8.310 nan 0.000 1.617 404 C N 0.957 120.334 119.300 0.128 0.000 3.236 404 C HA 0.864 5.324 4.460 -0.000 0.000 0.312 404 C C -0.921 174.176 174.990 0.179 0.000 1.374 404 C CA -0.659 58.438 59.018 0.131 0.000 1.455 404 C CB 1.028 28.845 27.740 0.129 0.000 1.834 404 C HN 0.970 nan 8.230 nan 0.000 0.460 405 Q N 0.939 120.816 119.800 0.129 0.000 2.241 405 Q HA 0.665 5.005 4.340 -0.000 0.000 0.254 405 Q C -1.070 175.015 176.000 0.143 0.000 0.917 405 Q CA -0.110 55.740 55.803 0.079 0.000 0.919 405 Q CB 1.652 30.385 28.738 -0.007 0.000 1.237 405 Q HN 0.714 nan 8.270 nan 0.000 0.434 406 F N -1.135 118.852 119.950 0.061 0.000 2.520 406 F HA 0.818 5.345 4.527 -0.000 0.000 0.322 406 F C 0.195 176.066 175.800 0.119 0.000 1.103 406 F CA -1.112 56.931 58.000 0.072 0.000 0.926 406 F CB 0.872 39.905 39.000 0.056 0.000 1.154 406 F HN 0.511 nan 8.300 nan 0.000 0.453 407 G N 1.785 110.653 108.800 0.113 0.000 2.557 407 G HA2 0.498 4.458 3.960 -0.000 0.000 0.292 407 G HA3 0.498 4.458 3.960 -0.000 0.000 0.292 407 G C -2.125 172.553 174.900 -0.370 0.000 1.237 407 G CA -1.860 43.188 45.100 -0.087 0.000 0.978 407 G HN 0.478 nan 8.290 nan 0.000 0.498 408 P HA -0.080 nan 4.420 nan 0.000 0.220 408 P C 1.031 178.196 177.300 -0.224 0.000 1.148 408 P CA 1.437 64.056 63.100 -0.800 0.000 0.803 408 P CB 0.099 31.527 31.700 -0.454 0.000 0.782 409 D N 0.117 120.452 120.400 -0.109 0.000 2.144 409 D HA -0.114 4.526 4.640 -0.000 0.000 0.200 409 D C 1.909 178.244 176.300 0.057 0.000 0.978 409 D CA 0.853 54.849 54.000 -0.007 0.000 0.833 409 D CB -1.486 39.316 40.800 0.004 0.000 0.961 409 D HN 0.041 nan 8.370 nan 0.000 0.470 410 V N 1.032 121.001 119.914 0.092 0.000 2.295 410 V HA -0.254 3.866 4.120 -0.000 0.000 0.246 410 V C 2.666 178.883 176.094 0.206 0.000 1.049 410 V CA 2.339 64.739 62.300 0.166 0.000 1.024 410 V CB -1.020 30.946 31.823 0.240 0.000 0.648 410 V HN 0.310 nan 8.190 nan 0.000 0.447 411 T N -0.527 114.176 114.554 0.248 0.000 2.708 411 T HA -0.247 4.103 4.350 -0.000 0.000 0.266 411 T C 1.946 176.804 174.700 0.264 0.000 1.037 411 T CA 1.822 64.107 62.100 0.308 0.000 1.146 411 T CB -0.225 68.930 68.868 0.480 0.000 0.865 411 T HN 0.430 nan 8.240 nan 0.000 0.435 412 K N 1.089 121.594 120.400 0.175 0.000 2.032 412 K HA -0.110 4.210 4.320 -0.000 0.000 0.209 412 K C 2.510 179.190 176.600 0.134 0.000 1.048 412 K CA 1.393 57.763 56.287 0.138 0.000 0.927 412 K CB -0.361 32.189 32.500 0.083 0.000 0.712 412 K HN 0.289 nan 8.250 nan 0.000 0.441 413 A N 0.514 123.415 122.820 0.134 0.000 1.902 413 A HA -0.165 4.155 4.320 -0.000 0.000 0.217 413 A C 2.024 179.688 177.584 0.133 0.000 1.181 413 A CA 1.412 53.517 52.037 0.113 0.000 0.623 413 A CB -0.823 18.241 19.000 0.106 0.000 0.818 413 A HN 0.524 nan 8.150 nan 0.000 0.443 414 F N 0.612 120.599 119.950 0.062 0.000 2.102 414 F HA -0.144 4.383 4.527 -0.000 0.000 0.298 414 F C 1.913 177.748 175.800 0.059 0.000 1.105 414 F CA 1.800 59.839 58.000 0.064 0.000 1.239 414 F CB -0.217 38.833 39.000 0.083 0.000 0.991 414 F HN 0.141 nan 8.300 nan 0.000 0.474 415 L N 0.030 121.374 121.223 0.201 0.000 2.046 415 L HA -0.206 4.134 4.340 -0.000 0.000 0.208 415 L C 2.526 179.386 176.870 -0.017 0.000 1.077 415 L CA 1.876 56.775 54.840 0.097 0.000 0.747 415 L CB -0.872 41.298 42.059 0.185 0.000 0.896 415 L HN 0.251 nan 8.230 nan 0.000 0.432 416 E N 0.435 120.639 120.200 0.007 0.000 2.051 416 E HA -0.288 4.062 4.350 -0.000 0.000 0.192 416 E C 2.110 178.673 176.600 -0.062 0.000 0.991 416 E CA 1.378 57.771 56.400 -0.011 0.000 0.799 416 E CB 0.048 29.756 29.700 0.013 0.000 0.748 416 E HN 0.445 nan 8.360 nan 0.000 0.449 417 E N -0.095 120.043 120.200 -0.103 0.000 2.110 417 E HA -0.153 4.197 4.350 -0.000 0.000 0.193 417 E C 1.258 177.748 176.600 -0.184 0.000 0.988 417 E CA 0.929 57.249 56.400 -0.133 0.000 0.804 417 E CB 0.116 29.730 29.700 -0.143 0.000 0.745 417 E HN 0.222 nan 8.360 nan 0.000 0.458 418 N N 0.782 119.313 118.700 -0.281 0.000 2.270 418 N HA 0.010 4.750 4.740 -0.000 0.000 0.198 418 N C -0.403 175.013 175.510 -0.156 0.000 1.117 418 N CA 0.055 52.936 53.050 -0.281 0.000 0.845 418 N CB 0.370 38.543 38.487 -0.523 0.000 0.980 418 N HN 0.191 nan 8.380 nan 0.000 0.486 419 N N 0.811 119.448 118.700 -0.105 0.000 2.740 419 N HA -0.175 4.565 4.740 -0.000 0.000 0.248 419 N C -0.935 174.556 175.510 -0.031 0.000 1.062 419 N CA 0.516 53.536 53.050 -0.051 0.000 0.704 419 N CB -1.039 37.423 38.487 -0.043 0.000 0.968 419 N HN 0.304 nan 8.380 nan 0.000 0.547 420 L N -0.371 120.839 121.223 -0.023 0.000 2.334 420 L HA 0.344 4.684 4.340 -0.000 0.000 0.270 420 L C 1.301 178.207 176.870 0.061 0.000 1.018 420 L CA -0.881 53.966 54.840 0.012 0.000 0.811 420 L CB 1.076 43.154 42.059 0.033 0.000 1.271 420 L HN -0.134 nan 8.230 nan 0.000 0.443 421 D N -0.388 120.057 120.400 0.074 0.000 2.269 421 D HA 0.050 4.690 4.640 -0.000 0.000 0.220 421 D C -0.575 175.905 176.300 0.300 0.000 0.962 421 D CA 1.433 55.536 54.000 0.172 0.000 0.884 421 D CB 0.422 41.352 40.800 0.216 0.000 1.023 421 D HN 0.433 nan 8.370 nan 0.000 0.484 422 Y N -0.936 119.422 120.300 0.098 0.000 2.750 422 Y HA 0.467 5.016 4.550 -0.000 0.000 0.335 422 Y C -1.418 174.556 175.900 0.124 0.000 1.252 422 Y CA -1.865 56.306 58.100 0.119 0.000 1.064 422 Y CB 0.546 39.068 38.460 0.104 0.000 1.321 422 Y HN -0.156 nan 8.280 nan 0.000 0.451 423 I N 0.669 121.373 120.570 0.224 0.000 2.562 423 I HA 0.793 4.963 4.170 -0.000 0.000 0.301 423 I C -1.320 174.915 176.117 0.197 0.000 1.003 423 I CA -1.149 60.210 61.300 0.099 0.000 1.127 423 I CB 2.133 40.190 38.000 0.094 0.000 1.304 423 I HN 0.623 nan 8.210 nan 0.000 0.446 424 I N 4.710 125.334 120.570 0.090 0.000 2.433 424 I HA 0.540 4.710 4.170 -0.000 0.000 0.292 424 I C -0.376 175.787 176.117 0.076 0.000 1.001 424 I CA -0.570 60.816 61.300 0.142 0.000 1.119 424 I CB 1.719 39.796 38.000 0.128 0.000 1.289 424 I HN 0.761 nan 8.210 nan 0.000 0.438 425 R N 3.626 124.173 120.500 0.078 0.000 2.846 425 R HA 0.818 5.158 4.340 -0.000 0.000 0.263 425 R C -1.008 175.299 176.300 0.011 0.000 1.080 425 R CA -0.734 55.375 56.100 0.015 0.000 0.961 425 R CB 1.050 31.350 30.300 0.000 0.000 1.231 425 R HN 0.404 nan 8.270 nan 0.000 0.465 426 S N -1.995 113.651 115.700 -0.091 0.000 4.383 426 S HA 0.284 4.754 4.470 -0.000 0.000 0.216 426 S C -0.486 174.067 174.600 -0.079 0.000 1.122 426 S CA 0.293 58.463 58.200 -0.051 0.000 1.745 426 S CB -0.165 63.020 63.200 -0.026 0.000 1.094 426 S HN 0.998 nan 8.310 nan 0.000 0.754 427 H N 0.883 119.784 119.070 -0.283 0.000 3.642 427 H HA -0.129 4.427 4.556 -0.000 0.000 0.185 427 H C -0.604 174.655 175.328 -0.116 0.000 0.992 427 H CA 1.552 57.416 56.048 -0.306 0.000 1.216 427 H CB -1.082 28.341 29.762 -0.565 0.000 1.055 427 H HN 0.468 nan 8.280 nan 0.000 0.351 428 E N -0.148 119.967 120.200 -0.141 0.000 2.308 428 E HA 0.467 4.817 4.350 -0.000 0.000 0.275 428 E C -0.816 175.379 176.600 -0.675 0.000 0.890 428 E CA -0.467 55.714 56.400 -0.365 0.000 0.754 428 E CB 3.090 32.613 29.700 -0.295 0.000 1.207 428 E HN 0.095 nan 8.360 nan 0.000 0.426 429 V N 3.386 122.678 119.914 -1.036 0.000 2.637 429 V HA 0.171 4.291 4.120 -0.000 0.000 0.296 429 V C -0.847 174.822 176.094 -0.709 0.000 1.046 429 V CA 0.343 61.766 62.300 -1.461 0.000 1.066 429 V CB 0.474 31.568 31.823 -1.215 0.000 0.968 429 V HN 0.495 nan 8.190 nan 0.000 0.483 430 K N 5.357 125.431 120.400 -0.543 0.000 2.397 430 K HA 0.566 4.886 4.320 -0.000 0.000 0.253 430 K C 0.690 177.150 176.600 -0.233 0.000 0.932 430 K CA 0.035 56.133 56.287 -0.315 0.000 0.795 430 K CB 1.834 34.183 32.500 -0.252 0.000 1.159 430 K HN 0.698 nan 8.250 nan 0.000 0.424 431 A N 2.190 124.882 122.820 -0.212 0.000 1.940 431 A HA -0.156 4.164 4.320 -0.000 0.000 0.219 431 A C 1.205 178.706 177.584 -0.138 0.000 1.176 431 A CA 1.547 53.492 52.037 -0.155 0.000 0.631 431 A CB -0.070 18.845 19.000 -0.143 0.000 0.814 431 A HN 0.656 nan 8.150 nan 0.000 0.446 432 E N -1.757 118.322 120.200 -0.201 0.000 2.479 432 E HA 0.221 4.571 4.350 -0.000 0.000 0.193 432 E C 1.278 177.835 176.600 -0.071 0.000 1.049 432 E CA 0.665 56.955 56.400 -0.183 0.000 0.870 432 E CB 0.175 29.660 29.700 -0.358 0.000 0.944 432 E HN 0.777 nan 8.360 nan 0.000 0.492 433 G N 1.300 110.065 108.800 -0.057 0.000 2.195 433 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.246 433 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.246 433 G C 0.039 175.053 174.900 0.189 0.000 0.984 433 G CA 0.703 45.854 45.100 0.085 0.000 0.633 433 G HN 0.333 nan 8.290 nan 0.000 0.525 434 Y N -1.358 118.865 120.300 -0.128 0.000 2.689 434 Y HA 0.839 5.389 4.550 -0.000 0.000 0.333 434 Y C -0.864 174.878 175.900 -0.264 0.000 1.208 434 Y CA -1.214 56.773 58.100 -0.189 0.000 1.055 434 Y CB 0.897 39.115 38.460 -0.404 0.000 1.304 434 Y HN 0.359 nan 8.280 nan 0.000 0.455 435 E N 0.884 120.946 120.200 -0.230 0.000 2.372 435 E HA 0.673 5.023 4.350 -0.000 0.000 0.279 435 E C -2.302 174.242 176.600 -0.094 0.000 0.946 435 E CA -1.016 55.205 56.400 -0.298 0.000 0.769 435 E CB 2.823 32.374 29.700 -0.249 0.000 1.230 435 E HN 0.670 nan 8.360 nan 0.000 0.442 436 V N 2.572 122.433 119.914 -0.088 0.000 2.349 436 V HA 0.710 4.830 4.120 -0.000 0.000 0.284 436 V C 0.012 176.083 176.094 -0.039 0.000 1.014 436 V CA -0.294 62.006 62.300 0.001 0.000 0.826 436 V CB 0.627 32.488 31.823 0.064 0.000 1.009 436 V HN 0.758 nan 8.190 nan 0.000 0.431 437 A N 2.588 125.370 122.820 -0.064 0.000 2.284 437 A HA 0.774 5.094 4.320 -0.000 0.000 0.317 437 A C 0.479 178.085 177.584 0.037 0.000 1.120 437 A CA -0.563 51.419 52.037 -0.091 0.000 0.900 437 A CB 0.259 19.085 19.000 -0.289 0.000 1.319 437 A HN 1.092 nan 8.150 nan 0.000 0.494 438 H N -1.071 118.001 119.070 0.004 0.000 2.791 438 H HA -0.200 4.356 4.556 -0.000 0.000 0.302 438 H C 1.239 176.593 175.328 0.044 0.000 1.198 438 H CA 0.827 56.895 56.048 0.033 0.000 1.145 438 H CB -1.489 28.317 29.762 0.073 0.000 1.385 438 H HN 2.100 nan 8.280 nan 0.000 0.409 439 G N -1.165 107.715 108.800 0.133 0.000 2.179 439 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.257 439 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.257 439 G C 1.121 176.063 174.900 0.070 0.000 1.010 439 G CA 1.240 46.389 45.100 0.081 0.000 0.736 439 G HN 1.649 nan 8.290 nan 0.000 0.513 440 G N -1.604 107.240 108.800 0.072 0.000 2.255 440 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.196 440 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.196 440 G C 0.938 175.875 174.900 0.062 0.000 0.998 440 G CA 0.798 45.917 45.100 0.032 0.000 0.656 440 G HN 0.851 nan 8.290 nan 0.000 0.490 441 R N -0.772 119.824 120.500 0.161 0.000 2.240 441 R HA 0.346 4.686 4.340 -0.000 0.000 0.203 441 R C 0.701 177.176 176.300 0.290 0.000 1.011 441 R CA 1.016 57.269 56.100 0.255 0.000 1.007 441 R CB 0.392 30.860 30.300 0.279 0.000 0.911 441 R HN 0.404 nan 8.270 nan 0.000 0.468 442 C N 1.346 120.758 119.300 0.187 0.000 2.654 442 C HA 0.437 4.897 4.460 -0.000 0.000 0.315 442 C C -0.464 174.571 174.990 0.074 0.000 1.054 442 C CA -0.758 58.331 59.018 0.118 0.000 1.419 442 C CB 0.078 27.765 27.740 -0.087 0.000 1.889 442 C HN -0.002 nan 8.230 nan 0.000 0.447 443 V N 5.826 125.852 119.914 0.188 0.000 2.439 443 V HA 0.483 4.603 4.120 -0.000 0.000 0.282 443 V C 0.636 176.829 176.094 0.166 0.000 1.039 443 V CA 0.140 62.567 62.300 0.212 0.000 0.913 443 V CB 1.995 34.029 31.823 0.352 0.000 0.983 443 V HN 0.864 nan 8.190 nan 0.000 0.460 444 T N 4.516 119.146 114.554 0.126 0.000 2.771 444 T HA 0.517 4.867 4.350 -0.000 0.000 0.281 444 T C -0.586 174.233 174.700 0.199 0.000 0.982 444 T CA -0.255 61.907 62.100 0.103 0.000 0.978 444 T CB 1.581 70.450 68.868 0.001 0.000 0.930 444 T HN 0.480 nan 8.240 nan 0.000 0.447 445 V N 4.993 125.036 119.914 0.216 0.000 2.540 445 V HA 0.799 4.919 4.120 -0.000 0.000 0.302 445 V C -1.726 174.527 176.094 0.266 0.000 1.035 445 V CA -0.950 61.512 62.300 0.269 0.000 0.873 445 V CB 1.417 33.399 31.823 0.264 0.000 0.992 445 V HN 0.835 nan 8.190 nan 0.000 0.428 446 F N 4.477 124.481 119.950 0.090 0.000 2.536 446 F HA 0.575 5.102 4.527 -0.000 0.000 0.322 446 F C 0.544 176.393 175.800 0.082 0.000 1.144 446 F CA -0.072 57.959 58.000 0.051 0.000 0.924 446 F CB 2.585 41.571 39.000 -0.023 0.000 1.181 446 F HN 0.416 nan 8.300 nan 0.000 0.438 447 S N 4.295 119.813 115.700 -0.302 0.000 2.601 447 S HA 0.445 4.915 4.470 -0.000 0.000 0.244 447 S C 0.066 174.637 174.600 -0.048 0.000 1.001 447 S CA 0.004 58.202 58.200 -0.003 0.000 0.984 447 S CB 0.371 63.706 63.200 0.225 0.000 0.842 447 S HN 0.655 nan 8.310 nan 0.000 0.474 448 A N 3.774 126.385 122.820 -0.349 0.000 2.511 448 A HA 0.597 4.917 4.320 -0.000 0.000 0.340 448 A C -2.780 174.913 177.584 0.182 0.000 1.396 448 A CA -1.793 50.224 52.037 -0.034 0.000 0.887 448 A CB 0.416 19.413 19.000 -0.005 0.000 1.145 448 A HN 0.128 nan 8.150 nan 0.000 0.497 449 P HA 0.086 nan 4.420 nan 0.000 0.274 449 P C 0.019 177.425 177.300 0.176 0.000 1.231 449 P CA -0.077 63.065 63.100 0.069 0.000 0.790 449 P CB 0.482 32.148 31.700 -0.056 0.000 0.951 450 N N 0.504 119.298 118.700 0.156 0.000 2.686 450 N HA -0.275 4.465 4.740 -0.000 0.000 0.261 450 N C -0.882 174.752 175.510 0.206 0.000 1.001 450 N CA 0.412 53.556 53.050 0.156 0.000 0.764 450 N CB -2.064 36.495 38.487 0.120 0.000 0.898 450 N HN 0.456 nan 8.380 nan 0.000 0.544 451 Y N 0.971 121.358 120.300 0.146 0.000 2.810 451 Y HA 0.050 4.600 4.550 -0.000 0.000 0.332 451 Y C 1.508 177.469 175.900 0.101 0.000 1.243 451 Y CA 0.732 58.934 58.100 0.169 0.000 1.537 451 Y CB 0.064 38.667 38.460 0.238 0.000 1.265 451 Y HN 0.465 nan 8.280 nan 0.000 0.572 452 C N 5.748 124.712 119.300 -0.560 0.000 4.331 452 C HA -0.271 4.189 4.460 -0.000 0.000 0.293 452 C C 0.698 175.606 174.990 -0.138 0.000 1.436 452 C CA 0.850 59.595 59.018 -0.456 0.000 1.993 452 C CB -2.612 24.722 27.740 -0.676 0.000 1.266 452 C HN 1.072 nan 8.230 nan 0.000 0.795 453 D N -1.997 118.401 120.400 -0.004 0.000 3.059 453 D HA -0.218 4.421 4.640 -0.000 0.000 0.220 453 D C 0.908 177.232 176.300 0.040 0.000 1.169 453 D CA 1.865 55.910 54.000 0.075 0.000 0.902 453 D CB -0.893 39.977 40.800 0.116 0.000 1.116 453 D HN 0.852 nan 8.370 nan 0.000 0.417 454 Q N -1.718 118.097 119.800 0.025 0.000 2.360 454 Q HA 0.292 4.632 4.340 -0.000 0.000 0.261 454 Q C 2.071 178.098 176.000 0.046 0.000 0.802 454 Q CA -0.223 55.596 55.803 0.027 0.000 0.983 454 Q CB 0.354 29.097 28.738 0.009 0.000 1.211 454 Q HN 0.233 nan 8.270 nan 0.000 0.523 455 M N -0.165 119.485 119.600 0.084 0.000 2.394 455 M HA 0.048 4.528 4.480 -0.000 0.000 0.264 455 M C 1.121 177.451 176.300 0.049 0.000 1.073 455 M CA 1.367 56.716 55.300 0.083 0.000 1.111 455 M CB 0.065 32.753 32.600 0.148 0.000 1.401 455 M HN 0.477 nan 8.290 nan 0.000 0.448 456 G N 2.477 111.312 108.800 0.058 0.000 2.166 456 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.260 456 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.260 456 G C -0.011 174.903 174.900 0.024 0.000 0.986 456 G CA 0.513 45.635 45.100 0.036 0.000 0.683 456 G HN 0.666 nan 8.290 nan 0.000 0.527 457 N N 0.262 118.983 118.700 0.035 0.000 2.508 457 N HA 0.266 5.006 4.740 -0.000 0.000 0.264 457 N C 0.230 175.742 175.510 0.004 0.000 1.216 457 N CA 0.017 53.070 53.050 0.006 0.000 0.943 457 N CB 1.017 39.505 38.487 0.002 0.000 1.113 457 N HN 0.402 nan 8.380 nan 0.000 0.447 458 K N 0.281 120.660 120.400 -0.034 0.000 2.219 458 K HA 0.427 4.747 4.320 -0.000 0.000 0.258 458 K C -0.076 176.452 176.600 -0.120 0.000 1.008 458 K CA -0.540 55.699 56.287 -0.081 0.000 0.928 458 K CB 0.690 33.154 32.500 -0.061 0.000 0.983 458 K HN 0.746 nan 8.250 nan 0.000 0.484 459 A N 0.777 123.371 122.820 -0.377 0.000 2.313 459 A HA 0.661 4.981 4.320 -0.000 0.000 0.323 459 A C -0.634 176.683 177.584 -0.445 0.000 1.133 459 A CA -0.529 51.211 52.037 -0.496 0.000 0.847 459 A CB 1.315 19.723 19.000 -0.986 0.000 1.308 459 A HN 0.710 nan 8.150 nan 0.000 0.475 460 S N -1.081 114.578 115.700 -0.067 0.000 2.607 460 S HA 0.829 5.299 4.470 -0.000 0.000 0.273 460 S C -1.036 173.800 174.600 0.393 0.000 1.148 460 S CA -0.549 57.752 58.200 0.167 0.000 0.833 460 S CB 1.099 64.409 63.200 0.183 0.000 1.130 460 S HN 1.585 nan 8.310 nan 0.000 0.470 461 Y N -0.741 119.760 120.300 0.334 0.000 2.570 461 Y HA 0.856 5.406 4.550 -0.000 0.000 0.345 461 Y C -0.999 174.926 175.900 0.042 0.000 1.014 461 Y CA -1.619 56.569 58.100 0.146 0.000 1.063 461 Y CB 0.813 39.298 38.460 0.043 0.000 1.272 461 Y HN 0.689 nan 8.280 nan 0.000 0.477 462 I N 2.427 123.099 120.570 0.169 0.000 2.412 462 I HA 0.307 4.477 4.170 -0.000 0.000 0.296 462 I C -0.549 175.627 176.117 0.099 0.000 0.987 462 I CA -0.636 60.643 61.300 -0.035 0.000 1.180 462 I CB 1.256 39.198 38.000 -0.096 0.000 1.340 462 I HN 0.711 nan 8.210 nan 0.000 0.455 463 H N 6.208 125.236 119.070 -0.069 0.000 2.489 463 H HA 0.588 5.144 4.556 -0.000 0.000 0.322 463 H C -0.853 174.416 175.328 -0.097 0.000 1.091 463 H CA -0.809 55.202 56.048 -0.061 0.000 1.291 463 H CB 1.528 31.275 29.762 -0.024 0.000 1.436 463 H HN 0.299 nan 8.280 nan 0.000 0.480 464 L N 3.271 124.512 121.223 0.031 0.000 2.354 464 L HA 0.371 4.711 4.340 -0.000 0.000 0.269 464 L C -0.498 176.351 176.870 -0.036 0.000 1.005 464 L CA -0.882 53.955 54.840 -0.004 0.000 0.819 464 L CB 2.030 44.087 42.059 -0.004 0.000 1.311 464 L HN 0.630 nan 8.230 nan 0.000 0.423 465 Q N 0.674 120.460 119.800 -0.023 0.000 2.394 465 Q HA 0.423 4.762 4.340 -0.000 0.000 0.273 465 Q C 0.490 176.480 176.000 -0.016 0.000 1.089 465 Q CA -0.562 55.222 55.803 -0.033 0.000 0.812 465 Q CB 2.179 30.897 28.738 -0.034 0.000 1.353 465 Q HN 0.704 nan 8.270 nan 0.000 0.438 466 G N 1.413 110.203 108.800 -0.017 0.000 2.469 466 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.220 466 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.220 466 G C 1.309 176.208 174.900 -0.002 0.000 1.136 466 G CA 1.316 46.411 45.100 -0.008 0.000 0.759 466 G HN 0.758 nan 8.290 nan 0.000 0.562 467 S N -1.415 114.283 115.700 -0.003 0.000 2.527 467 S HA 0.121 4.591 4.470 -0.000 0.000 0.222 467 S C 0.421 175.025 174.600 0.007 0.000 0.985 467 S CA 0.746 58.947 58.200 0.001 0.000 0.921 467 S CB 0.386 63.584 63.200 -0.002 0.000 0.772 467 S HN 0.217 nan 8.310 nan 0.000 0.529 468 D N 0.119 120.524 120.400 0.009 0.000 2.362 468 D HA 0.216 4.856 4.640 -0.000 0.000 0.232 468 D C -0.060 176.256 176.300 0.026 0.000 1.329 468 D CA -0.270 53.739 54.000 0.016 0.000 0.944 468 D CB 0.300 41.104 40.800 0.007 0.000 1.471 468 D HN 0.157 nan 8.370 nan 0.000 0.533 469 L N 2.147 123.402 121.223 0.054 0.000 2.627 469 L HA 0.224 4.564 4.340 -0.000 0.000 0.233 469 L C 1.143 178.112 176.870 0.164 0.000 1.144 469 L CA 0.190 55.086 54.840 0.093 0.000 0.892 469 L CB -0.113 42.002 42.059 0.093 0.000 1.039 469 L HN 0.036 nan 8.230 nan 0.000 0.442 470 R N 1.678 122.223 120.500 0.075 0.000 2.537 470 R HA 0.143 4.482 4.340 -0.000 0.000 0.280 470 R C -2.138 174.113 176.300 -0.082 0.000 1.058 470 R CA -1.630 54.464 56.100 -0.010 0.000 1.057 470 R CB -0.048 30.227 30.300 -0.042 0.000 0.973 470 R HN -0.098 nan 8.270 nan 0.000 0.438 471 P HA 0.009 nan 4.420 nan 0.000 0.276 471 P C -1.176 175.784 177.300 -0.567 0.000 1.235 471 P CA -0.033 62.825 63.100 -0.403 0.000 0.772 471 P CB 0.816 32.157 31.700 -0.598 0.000 0.871 472 Q N 2.385 121.891 119.800 -0.489 0.000 2.333 472 Q HA 0.427 4.767 4.340 -0.000 0.000 0.265 472 Q C -0.806 174.868 176.000 -0.544 0.000 0.989 472 Q CA -0.492 55.075 55.803 -0.392 0.000 0.842 472 Q CB 1.058 29.715 28.738 -0.135 0.000 1.262 472 Q HN 0.384 nan 8.270 nan 0.000 0.451 473 F N 1.130 120.912 119.950 -0.281 0.000 2.404 473 F HA 0.260 4.787 4.527 -0.000 0.000 0.345 473 F C 0.240 175.825 175.800 -0.358 0.000 1.110 473 F CA -0.521 57.232 58.000 -0.411 0.000 1.130 473 F CB 0.883 39.373 39.000 -0.850 0.000 1.129 473 F HN 0.530 nan 8.300 nan 0.000 0.500 474 H N 2.814 121.664 119.070 -0.366 0.000 2.708 474 H HA 0.341 4.896 4.556 -0.000 0.000 0.320 474 H C -0.786 174.321 175.328 -0.368 0.000 0.991 474 H CA -0.673 55.082 56.048 -0.487 0.000 1.243 474 H CB 0.747 29.947 29.762 -0.936 0.000 1.446 474 H HN 0.662 nan 8.280 nan 0.000 0.502 475 Q N 3.993 123.799 119.800 0.009 0.000 2.260 475 Q HA 0.330 4.670 4.340 -0.000 0.000 0.242 475 Q C -1.042 175.153 176.000 0.325 0.000 0.932 475 Q CA -0.672 55.199 55.803 0.114 0.000 0.891 475 Q CB 1.718 30.488 28.738 0.053 0.000 1.222 475 Q HN 0.530 nan 8.270 nan 0.000 0.453 476 F N -2.416 117.595 119.950 0.102 0.000 2.686 476 F HA 0.702 5.229 4.527 -0.000 0.000 0.311 476 F C -0.868 175.001 175.800 0.115 0.000 1.128 476 F CA -1.091 56.986 58.000 0.128 0.000 0.946 476 F CB 1.015 40.116 39.000 0.169 0.000 1.336 476 F HN 0.459 nan 8.300 nan 0.000 0.457 477 T N -0.532 114.163 114.554 0.236 0.000 2.926 477 T HA 0.850 5.200 4.350 -0.000 0.000 0.289 477 T C -0.163 174.664 174.700 0.212 0.000 1.054 477 T CA -0.572 61.600 62.100 0.119 0.000 1.015 477 T CB 1.397 70.323 68.868 0.096 0.000 1.167 477 T HN 1.220 nan 8.240 nan 0.000 0.526 478 A N 0.981 123.890 122.820 0.148 0.000 2.483 478 A HA 0.573 4.893 4.320 -0.000 0.000 0.238 478 A C 0.661 178.339 177.584 0.156 0.000 1.070 478 A CA -0.310 51.834 52.037 0.178 0.000 0.770 478 A CB -0.494 18.596 19.000 0.149 0.000 1.008 478 A HN 1.589 nan 8.150 nan 0.000 0.497 479 V N -0.219 119.796 119.914 0.168 0.000 2.994 479 V HA 0.757 4.877 4.120 -0.000 0.000 0.318 479 V C -2.691 173.442 176.094 0.065 0.000 1.085 479 V CA -2.429 59.939 62.300 0.114 0.000 0.998 479 V CB 0.836 32.734 31.823 0.126 0.000 1.063 479 V HN 0.731 nan 8.190 nan 0.000 0.447 480 P HA 0.396 nan 4.420 nan 0.000 0.269 480 P C -1.156 176.042 177.300 -0.169 0.000 1.209 480 P CA 0.499 63.517 63.100 -0.136 0.000 0.776 480 P CB 0.093 31.728 31.700 -0.108 0.000 0.876 481 H N -0.607 118.343 119.070 -0.201 0.000 2.908 481 H HA 0.734 5.290 4.556 -0.000 0.000 0.350 481 H C -2.730 172.374 175.328 -0.373 0.000 1.217 481 H CA -2.648 53.071 56.048 -0.548 0.000 1.168 481 H CB -0.851 28.689 29.762 -0.370 0.000 1.891 481 H HN 0.135 nan 8.280 nan 0.000 0.566 482 P HA 0.066 nan 4.420 nan 0.000 0.271 482 P C -0.214 177.247 177.300 0.269 0.000 1.233 482 P CA -0.449 62.668 63.100 0.029 0.000 0.789 482 P CB 0.454 32.191 31.700 0.062 0.000 0.951 483 N N 1.083 119.867 118.700 0.141 0.000 2.971 483 N HA 0.122 4.862 4.740 -0.000 0.000 0.294 483 N C -1.424 174.153 175.510 0.111 0.000 1.210 483 N CA 0.253 53.373 53.050 0.118 0.000 1.157 483 N CB -0.838 37.675 38.487 0.044 0.000 1.450 483 N HN 0.020 nan 8.380 nan 0.000 0.527 484 V N 2.539 122.549 119.914 0.161 0.000 2.638 484 V HA 0.321 4.441 4.120 -0.000 0.000 0.306 484 V C 0.185 176.249 176.094 -0.050 0.000 1.052 484 V CA -1.065 61.232 62.300 -0.006 0.000 0.885 484 V CB 2.031 33.795 31.823 -0.099 0.000 0.999 484 V HN 0.270 nan 8.190 nan 0.000 0.424 485 K N 4.249 124.585 120.400 -0.107 0.000 2.154 485 K HA 0.418 4.738 4.320 -0.000 0.000 0.264 485 K C -2.537 173.969 176.600 -0.156 0.000 1.008 485 K CA -1.501 54.732 56.287 -0.091 0.000 0.937 485 K CB 0.712 33.161 32.500 -0.085 0.000 1.002 485 K HN 0.370 nan 8.250 nan 0.000 0.469 486 P HA -0.014 nan 4.420 nan 0.000 0.269 486 P C -0.070 177.165 177.300 -0.108 0.000 1.209 486 P CA 0.071 63.090 63.100 -0.136 0.000 0.776 486 P CB 0.388 32.004 31.700 -0.140 0.000 0.876 487 M N 0.882 120.439 119.600 -0.071 0.000 2.899 487 M HA -0.297 4.183 4.480 -0.000 0.000 0.195 487 M C 1.032 177.288 176.300 -0.074 0.000 0.603 487 M CA 1.166 56.454 55.300 -0.021 0.000 0.712 487 M CB -1.866 30.733 32.600 -0.001 0.000 2.569 487 M HN 0.438 nan 8.290 nan 0.000 0.406 488 A N -1.093 121.616 122.820 -0.185 0.000 2.024 488 A HA -0.116 4.204 4.320 -0.000 0.000 0.220 488 A C 1.381 178.737 177.584 -0.379 0.000 1.164 488 A CA 1.975 53.805 52.037 -0.345 0.000 0.643 488 A CB -0.613 18.050 19.000 -0.561 0.000 0.806 488 A HN 0.749 nan 8.150 nan 0.000 0.451 489 Y N -0.809 119.447 120.300 -0.075 0.000 2.457 489 Y HA 0.527 5.077 4.550 -0.000 0.000 0.263 489 Y C 1.467 177.335 175.900 -0.053 0.000 1.164 489 Y CA -0.344 57.715 58.100 -0.068 0.000 1.274 489 Y CB -0.371 38.043 38.460 -0.077 0.000 1.097 489 Y HN 0.343 nan 8.280 nan 0.000 0.523 490 A N 0.000 122.860 122.820 0.066 0.000 2.254 490 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 490 A CA 0.000 52.057 52.037 0.033 0.000 0.836 490 A CB 0.000 19.021 19.000 0.035 0.000 0.831 490 A HN 0.000 nan 8.150 nan 0.000 0.486