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 3h60_1_A 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 0.000 175.945 175.900 0.075 0.000 1.272 176 Y CA 0.000 58.188 58.100 0.147 0.000 1.940 176 Y CB 0.000 38.574 38.460 0.190 0.000 1.050 177 S N 2.120 117.580 115.700 -0.399 0.000 2.593 177 S HA 0.510 4.977 4.470 -0.006 0.000 0.236 177 S C 0.688 174.792 174.600 -0.825 0.000 0.991 177 S CA 0.090 58.059 58.200 -0.386 0.000 0.963 177 S CB 0.427 63.585 63.200 -0.070 0.000 0.865 177 S HN 0.918 nan 8.310 nan 0.000 0.488 178 G N 1.950 109.665 108.800 -1.809 0.000 2.525 178 G HA2 0.574 4.530 3.960 -0.006 0.000 0.287 178 G HA3 0.574 4.530 3.960 -0.006 0.000 0.287 178 G C -2.987 171.198 174.900 -1.192 0.000 1.350 178 G CA -2.035 41.729 45.100 -2.227 0.000 1.039 178 G HN 0.210 nan 8.290 nan 0.000 0.513 179 P HA 0.146 nan 4.420 nan 0.000 0.264 179 P C -0.643 176.688 177.300 0.052 0.000 1.183 179 P CA 0.523 63.350 63.100 -0.455 0.000 0.763 179 P CB 0.453 31.712 31.700 -0.735 0.000 0.807 180 K N 2.696 123.209 120.400 0.189 0.000 2.426 180 K HA 0.430 4.746 4.320 -0.006 0.000 0.251 180 K C -0.134 176.535 176.600 0.115 0.000 0.941 180 K CA -1.013 55.388 56.287 0.190 0.000 0.808 180 K CB 1.931 34.468 32.500 0.062 0.000 1.265 180 K HN 0.331 nan 8.250 nan 0.000 0.432 181 L N 1.864 122.984 121.223 -0.171 0.000 2.483 181 L HA 0.068 4.405 4.340 -0.006 0.000 0.276 181 L C 0.455 177.203 176.870 -0.202 0.000 1.213 181 L CA 0.276 54.867 54.840 -0.415 0.000 0.843 181 L CB 0.045 41.838 42.059 -0.444 0.000 1.107 181 L HN 0.433 nan 8.230 nan 0.000 0.487 182 E N 2.371 122.453 120.200 -0.197 0.000 2.115 182 E HA 0.101 4.447 4.350 -0.006 0.000 0.282 182 E C -0.785 175.739 176.600 -0.128 0.000 0.987 182 E CA -0.509 55.818 56.400 -0.123 0.000 0.797 182 E CB 0.674 30.319 29.700 -0.092 0.000 1.086 182 E HN 0.467 nan 8.360 nan 0.000 0.397 183 D N 2.918 123.256 120.400 -0.103 0.000 2.708 183 D HA -0.196 4.441 4.640 -0.006 0.000 0.236 183 D C 0.805 177.035 176.300 -0.117 0.000 1.146 183 D CA 1.485 55.428 54.000 -0.095 0.000 0.662 183 D CB -1.327 39.423 40.800 -0.082 0.000 1.059 183 D HN 1.022 nan 8.370 nan 0.000 0.428 184 G N -0.177 108.540 108.800 -0.139 0.000 2.179 184 G HA2 -0.350 3.607 3.960 -0.006 0.000 0.257 184 G HA3 -0.350 3.607 3.960 -0.006 0.000 0.257 184 G C 0.177 174.955 174.900 -0.204 0.000 1.010 184 G CA 0.900 45.905 45.100 -0.158 0.000 0.736 184 G HN 0.673 nan 8.290 nan 0.000 0.513 185 K N 0.078 120.333 120.400 -0.241 0.000 2.502 185 K HA 0.600 4.916 4.320 -0.006 0.000 0.257 185 K C -0.004 176.382 176.600 -0.357 0.000 0.938 185 K CA -0.673 55.456 56.287 -0.263 0.000 0.819 185 K CB 2.183 34.571 32.500 -0.188 0.000 1.333 185 K HN 0.174 nan 8.250 nan 0.000 0.434 186 V N 2.797 122.477 119.914 -0.390 0.000 2.740 186 V HA 0.201 4.317 4.120 -0.006 0.000 0.303 186 V C 0.588 176.522 176.094 -0.268 0.000 1.054 186 V CA 0.320 62.358 62.300 -0.436 0.000 1.106 186 V CB 0.924 32.542 31.823 -0.343 0.000 0.957 186 V HN 1.024 nan 8.190 nan 0.000 0.486 187 T N 1.344 115.796 114.554 -0.170 0.000 2.838 187 T HA 0.454 4.800 4.350 -0.006 0.000 0.292 187 T C 0.864 175.519 174.700 -0.074 0.000 1.113 187 T CA -0.616 61.413 62.100 -0.119 0.000 1.008 187 T CB 1.471 70.296 68.868 -0.071 0.000 1.259 187 T HN 0.324 nan 8.240 nan 0.000 0.520 188 I N 1.400 121.933 120.570 -0.061 0.000 2.394 188 I HA -0.128 4.038 4.170 -0.006 0.000 0.251 188 I C 2.335 178.448 176.117 -0.007 0.000 1.136 188 I CA 2.227 63.518 61.300 -0.016 0.000 1.425 188 I CB -0.588 37.444 38.000 0.054 0.000 1.079 188 I HN 0.896 nan 8.210 nan 0.000 0.425 189 S N 0.425 116.125 115.700 0.001 0.000 2.428 189 S HA -0.220 4.246 4.470 -0.006 0.000 0.230 189 S C 2.060 176.649 174.600 -0.019 0.000 1.014 189 S CA 0.754 58.949 58.200 -0.008 0.000 0.957 189 S CB -1.144 62.051 63.200 -0.007 0.000 0.784 189 S HN 0.532 nan 8.310 nan 0.000 0.499 190 F N 2.283 122.144 119.950 -0.148 0.000 2.134 190 F HA 0.005 4.531 4.527 -0.001 0.000 0.299 190 F C 2.233 177.902 175.800 -0.218 0.000 1.097 190 F CA 1.389 59.281 58.000 -0.181 0.000 1.264 190 F CB -0.315 38.571 39.000 -0.190 0.000 1.001 190 F HN 0.081 nan 8.300 nan 0.000 0.479 191 M N 0.695 120.191 119.600 -0.172 0.000 2.117 191 M HA -0.186 4.290 4.480 -0.006 0.000 0.262 191 M C 2.079 178.189 176.300 -0.317 0.000 1.065 191 M CA 1.644 56.699 55.300 -0.408 0.000 1.114 191 M CB -1.236 30.997 32.600 -0.611 0.000 1.361 191 M HN 0.154 nan 8.290 nan 0.000 0.408 192 K N -0.130 120.168 120.400 -0.169 0.000 2.057 192 K HA -0.148 4.168 4.320 -0.006 0.000 0.207 192 K C 1.958 178.484 176.600 -0.123 0.000 1.049 192 K CA 1.244 57.482 56.287 -0.081 0.000 0.931 192 K CB -0.096 32.389 32.500 -0.025 0.000 0.714 192 K HN 0.454 nan 8.250 nan 0.000 0.440 193 E N 0.740 120.813 120.200 -0.211 0.000 2.072 193 E HA -0.192 4.154 4.350 -0.006 0.000 0.191 193 E C 2.010 178.427 176.600 -0.305 0.000 0.985 193 E CA 0.741 57.004 56.400 -0.228 0.000 0.801 193 E CB -0.080 29.446 29.700 -0.290 0.000 0.750 193 E HN 0.092 nan 8.360 nan 0.000 0.452 194 L N 0.875 121.752 121.223 -0.575 0.000 2.012 194 L HA -0.222 4.115 4.340 -0.006 0.000 0.210 194 L C 2.225 178.883 176.870 -0.354 0.000 1.073 194 L CA 1.794 56.238 54.840 -0.660 0.000 0.748 194 L CB -0.292 41.220 42.059 -0.912 0.000 0.891 194 L HN 0.155 nan 8.230 nan 0.000 0.431 195 M N -1.487 118.040 119.600 -0.121 0.000 2.117 195 M HA -0.248 4.229 4.480 -0.006 0.000 0.262 195 M C 2.345 178.781 176.300 0.226 0.000 1.065 195 M CA 1.978 57.392 55.300 0.190 0.000 1.114 195 M CB -0.435 32.291 32.600 0.211 0.000 1.361 195 M HN 0.340 nan 8.290 nan 0.000 0.408 196 Q N 0.246 120.121 119.800 0.124 0.000 2.050 196 Q HA -0.205 4.131 4.340 -0.006 0.000 0.202 196 Q C 1.813 177.938 176.000 0.209 0.000 0.980 196 Q CA 1.949 57.845 55.803 0.153 0.000 0.840 196 Q CB -0.568 28.235 28.738 0.108 0.000 0.898 196 Q HN 0.644 nan 8.270 nan 0.000 0.424 197 W N -0.452 120.804 121.300 -0.072 0.000 2.318 197 W HA -0.291 4.367 4.660 -0.003 0.000 0.313 197 W C 1.346 177.910 176.519 0.076 0.000 1.221 197 W CA 1.589 58.899 57.345 -0.058 0.000 1.266 197 W CB -0.234 29.105 29.460 -0.202 0.000 1.150 197 W HN 0.271 nan 8.180 nan 0.000 0.496 198 Y N 0.690 121.068 120.300 0.129 0.000 2.200 198 Y HA -0.180 4.366 4.550 -0.007 0.000 0.290 198 Y C 2.503 178.387 175.900 -0.025 0.000 1.137 198 Y CA 1.531 59.558 58.100 -0.121 0.000 1.163 198 Y CB -1.400 36.727 38.460 -0.556 0.000 0.988 198 Y HN -0.002 nan 8.280 nan 0.000 0.518 199 K N 0.258 120.889 120.400 0.384 0.000 2.074 199 K HA -0.181 4.136 4.320 -0.006 0.000 0.209 199 K C 0.589 177.389 176.600 0.333 0.000 1.048 199 K CA 1.923 58.445 56.287 0.391 0.000 0.926 199 K CB -0.131 32.560 32.500 0.319 0.000 0.713 199 K HN 0.164 nan 8.250 nan 0.000 0.444 200 D N 1.067 121.569 120.400 0.170 0.000 2.344 200 D HA -0.030 4.607 4.640 -0.006 0.000 0.242 200 D C -0.308 175.988 176.300 -0.006 0.000 1.159 200 D CA 0.372 54.408 54.000 0.060 0.000 0.859 200 D CB 0.334 41.117 40.800 -0.028 0.000 0.925 200 D HN 0.266 nan 8.370 nan 0.000 0.510 201 Q N -0.665 119.181 119.800 0.076 0.000 2.494 201 Q HA -0.212 4.124 4.340 -0.006 0.000 0.272 201 Q C -0.242 175.721 176.000 -0.062 0.000 1.145 201 Q CA 0.882 56.727 55.803 0.070 0.000 0.943 201 Q CB -1.417 27.391 28.738 0.116 0.000 1.338 201 Q HN 0.381 nan 8.270 nan 0.000 0.492 202 K N 0.754 121.019 120.400 -0.226 0.000 2.168 202 K HA 0.544 4.860 4.320 -0.006 0.000 0.239 202 K C -0.040 176.555 176.600 -0.009 0.000 0.999 202 K CA -0.707 55.316 56.287 -0.441 0.000 0.900 202 K CB 1.263 32.842 32.500 -1.536 0.000 1.111 202 K HN -0.026 nan 8.250 nan 0.000 0.452 203 K N 1.928 122.459 120.400 0.219 0.000 2.182 203 K HA 0.235 4.551 4.320 -0.006 0.000 0.262 203 K C -0.976 176.081 176.600 0.761 0.000 0.957 203 K CA -0.762 55.787 56.287 0.437 0.000 0.842 203 K CB 0.991 33.582 32.500 0.152 0.000 1.099 203 K HN 0.353 nan 8.250 nan 0.000 0.438 204 L N 4.319 125.969 121.223 0.712 0.000 2.410 204 L HA 0.140 4.477 4.340 -0.006 0.000 0.273 204 L C -0.170 176.949 176.870 0.415 0.000 1.152 204 L CA 0.259 55.420 54.840 0.536 0.000 0.855 204 L CB 0.215 42.529 42.059 0.424 0.000 1.129 204 L HN 0.692 nan 8.230 nan 0.000 0.463 205 H N 3.517 122.603 119.070 0.026 0.000 3.064 205 H HA 0.004 4.556 4.556 -0.007 0.000 0.329 205 H C 1.340 176.691 175.328 0.038 0.000 1.020 205 H CA 1.094 56.995 56.048 -0.245 0.000 1.402 205 H CB 0.698 29.911 29.762 -0.916 0.000 1.379 205 H HN 0.703 nan 8.280 nan 0.000 0.594 206 R N 3.850 124.365 120.500 0.024 0.000 2.139 206 R HA -0.183 4.154 4.340 -0.006 0.000 0.243 206 R C 1.247 177.634 176.300 0.144 0.000 1.145 206 R CA 1.863 58.023 56.100 0.100 0.000 0.976 206 R CB -0.150 30.195 30.300 0.074 0.000 0.866 206 R HN 0.558 nan 8.270 nan 0.000 0.449 207 K N 0.471 121.090 120.400 0.365 0.000 2.097 207 K HA -0.048 4.269 4.320 -0.006 0.000 0.205 207 K C 2.269 178.940 176.600 0.119 0.000 1.050 207 K CA 1.578 57.964 56.287 0.166 0.000 0.938 207 K CB -0.108 32.413 32.500 0.034 0.000 0.718 207 K HN 0.247 nan 8.250 nan 0.000 0.442 208 C N 0.683 120.043 119.300 0.101 0.000 2.453 208 C HA -0.056 4.400 4.460 -0.006 0.000 0.277 208 C C 2.916 177.944 174.990 0.064 0.000 1.262 208 C CA 0.764 59.822 59.018 0.067 0.000 1.718 208 C CB -0.907 26.917 27.740 0.140 0.000 2.031 208 C HN 0.529 nan 8.230 nan 0.000 0.480 209 A N -0.209 122.662 122.820 0.085 0.000 1.883 209 A HA -0.272 4.045 4.320 -0.006 0.000 0.217 209 A C 2.016 179.536 177.584 -0.107 0.000 1.186 209 A CA 2.094 54.129 52.037 -0.003 0.000 0.624 209 A CB -1.180 17.743 19.000 -0.128 0.000 0.822 209 A HN 0.677 nan 8.150 nan 0.000 0.444 210 Y N 0.592 120.778 120.300 -0.191 0.000 2.081 210 Y HA -0.330 4.220 4.550 -0.001 0.000 0.280 210 Y C 2.586 178.387 175.900 -0.163 0.000 1.163 210 Y CA 2.535 60.520 58.100 -0.192 0.000 1.135 210 Y CB -0.518 37.855 38.460 -0.146 0.000 0.970 210 Y HN 0.465 nan 8.280 nan 0.000 0.498 211 Q N -0.061 119.688 119.800 -0.084 0.000 2.112 211 Q HA -0.229 4.107 4.340 -0.006 0.000 0.206 211 Q C 2.341 178.181 176.000 -0.267 0.000 0.987 211 Q CA 2.339 58.030 55.803 -0.187 0.000 0.858 211 Q CB -0.307 28.367 28.738 -0.106 0.000 0.905 211 Q HN 0.595 nan 8.270 nan 0.000 0.420 212 I N 0.324 120.770 120.570 -0.206 0.000 2.226 212 I HA -0.294 3.872 4.170 -0.006 0.000 0.245 212 I C 2.140 178.104 176.117 -0.256 0.000 1.100 212 I CA 0.999 62.191 61.300 -0.180 0.000 1.374 212 I CB -0.189 37.786 38.000 -0.041 0.000 1.057 212 I HN 0.202 nan 8.210 nan 0.000 0.413 213 L N 0.213 121.242 121.223 -0.324 0.000 1.994 213 L HA -0.193 4.143 4.340 -0.006 0.000 0.208 213 L C 2.758 179.354 176.870 -0.457 0.000 1.071 213 L CA 1.582 56.168 54.840 -0.423 0.000 0.745 213 L CB -0.839 40.909 42.059 -0.519 0.000 0.892 213 L HN 0.259 nan 8.230 nan 0.000 0.431 214 V N -2.642 116.940 119.914 -0.554 0.000 2.407 214 V HA -0.290 3.827 4.120 -0.006 0.000 0.248 214 V C 2.150 178.043 176.094 -0.335 0.000 1.055 214 V CA 1.569 63.589 62.300 -0.467 0.000 1.049 214 V CB -0.813 30.667 31.823 -0.571 0.000 0.662 214 V HN 0.502 nan 8.190 nan 0.000 0.455 215 Q N -0.197 119.415 119.800 -0.313 0.000 2.119 215 Q HA -0.065 4.271 4.340 -0.006 0.000 0.201 215 Q C 2.438 178.285 176.000 -0.254 0.000 0.972 215 Q CA 1.816 57.468 55.803 -0.251 0.000 0.847 215 Q CB -0.178 28.425 28.738 -0.225 0.000 0.903 215 Q HN 0.606 nan 8.270 nan 0.000 0.433 216 V N 0.870 120.599 119.914 -0.309 0.000 2.591 216 V HA -0.192 3.924 4.120 -0.006 0.000 0.249 216 V C 2.213 178.115 176.094 -0.319 0.000 1.053 216 V CA 1.448 63.544 62.300 -0.339 0.000 1.068 216 V CB -0.186 31.323 31.823 -0.524 0.000 0.689 216 V HN 0.258 nan 8.190 nan 0.000 0.462 217 K N 0.081 120.290 120.400 -0.320 0.000 2.057 217 K HA -0.281 4.036 4.320 -0.006 0.000 0.207 217 K C 2.079 178.495 176.600 -0.307 0.000 1.049 217 K CA 2.256 58.393 56.287 -0.249 0.000 0.931 217 K CB -0.142 32.236 32.500 -0.202 0.000 0.714 217 K HN 0.587 nan 8.250 nan 0.000 0.440 218 E N 0.175 120.206 120.200 -0.282 0.000 2.072 218 E HA -0.141 4.205 4.350 -0.006 0.000 0.191 218 E C 1.798 178.251 176.600 -0.246 0.000 0.985 218 E CA 1.382 57.616 56.400 -0.277 0.000 0.801 218 E CB -0.009 29.561 29.700 -0.218 0.000 0.750 218 E HN 0.141 nan 8.360 nan 0.000 0.452 219 V N 0.888 120.686 119.914 -0.194 0.000 2.261 219 V HA -0.277 3.839 4.120 -0.006 0.000 0.246 219 V C 2.461 178.488 176.094 -0.112 0.000 1.047 219 V CA 1.899 64.119 62.300 -0.133 0.000 1.015 219 V CB -0.548 31.216 31.823 -0.099 0.000 0.642 219 V HN 0.342 nan 8.190 nan 0.000 0.446 220 L N 0.902 122.060 121.223 -0.108 0.000 2.046 220 L HA -0.158 4.178 4.340 -0.006 0.000 0.208 220 L C 2.683 179.521 176.870 -0.053 0.000 1.077 220 L CA 1.872 56.709 54.840 -0.004 0.000 0.747 220 L CB -0.837 41.277 42.059 0.091 0.000 0.896 220 L HN 0.560 nan 8.230 nan 0.000 0.432 221 S N -0.898 114.567 115.700 -0.391 0.000 2.469 221 S HA -0.114 4.353 4.470 -0.006 0.000 0.238 221 S C 1.825 176.110 174.600 -0.525 0.000 0.998 221 S CA 0.652 58.253 58.200 -0.998 0.000 0.957 221 S CB -0.158 62.078 63.200 -1.606 0.000 0.764 221 S HN 0.228 nan 8.310 nan 0.000 0.514 222 K N 0.972 121.212 120.400 -0.267 0.000 2.418 222 K HA 0.388 4.705 4.320 -0.006 0.000 0.195 222 K C 0.535 177.116 176.600 -0.031 0.000 1.035 222 K CA -0.030 56.173 56.287 -0.139 0.000 1.003 222 K CB -0.492 31.942 32.500 -0.109 0.000 0.793 222 K HN 0.488 nan 8.250 nan 0.000 0.494 223 L N 0.458 121.696 121.223 0.025 0.000 2.421 223 L HA 0.196 4.533 4.340 -0.006 0.000 0.263 223 L C 0.883 177.822 176.870 0.114 0.000 1.122 223 L CA -0.574 54.313 54.840 0.078 0.000 0.804 223 L CB 1.048 43.175 42.059 0.113 0.000 1.150 223 L HN -0.105 nan 8.230 nan 0.000 0.457 224 S N -0.166 115.593 115.700 0.098 0.000 2.585 224 S HA 0.030 4.496 4.470 -0.006 0.000 0.273 224 S C 1.228 175.902 174.600 0.123 0.000 1.339 224 S CA -0.423 57.838 58.200 0.102 0.000 1.028 224 S CB 1.071 64.315 63.200 0.072 0.000 0.906 224 S HN 0.679 nan 8.310 nan 0.000 0.528 225 T N 3.304 117.933 114.554 0.124 0.000 2.737 225 T HA -0.146 4.200 4.350 -0.006 0.000 0.269 225 T C 0.554 175.317 174.700 0.105 0.000 1.040 225 T CA 1.216 63.388 62.100 0.119 0.000 1.142 225 T CB -0.318 68.611 68.868 0.102 0.000 0.861 225 T HN 0.455 nan 8.240 nan 0.000 0.456 226 L N 2.638 123.914 121.223 0.088 0.000 2.264 226 L HA 0.436 4.773 4.340 -0.006 0.000 0.287 226 L C -0.648 176.256 176.870 0.058 0.000 1.039 226 L CA -0.581 54.303 54.840 0.074 0.000 0.829 226 L CB 0.761 42.860 42.059 0.068 0.000 1.211 226 L HN -0.159 nan 8.230 nan 0.000 0.427 227 V N 5.128 125.073 119.914 0.052 0.000 2.508 227 V HA 0.220 4.337 4.120 -0.006 0.000 0.281 227 V C 0.253 176.338 176.094 -0.015 0.000 1.041 227 V CA -0.316 62.001 62.300 0.027 0.000 1.016 227 V CB 0.621 32.456 31.823 0.020 0.000 0.984 227 V HN 0.719 nan 8.190 nan 0.000 0.478 228 E N 2.971 123.162 120.200 -0.015 0.000 2.145 228 E HA 0.530 4.876 4.350 -0.006 0.000 0.270 228 E C -0.709 175.863 176.600 -0.047 0.000 0.906 228 E CA -0.431 55.951 56.400 -0.029 0.000 0.761 228 E CB 1.896 31.590 29.700 -0.010 0.000 1.116 228 E HN 0.648 nan 8.360 nan 0.000 0.408 229 T N 1.910 116.419 114.554 -0.074 0.000 2.861 229 T HA 0.360 4.706 4.350 -0.006 0.000 0.287 229 T C -0.519 174.147 174.700 -0.056 0.000 1.003 229 T CA -0.565 61.483 62.100 -0.086 0.000 0.977 229 T CB 1.699 70.459 68.868 -0.179 0.000 0.996 229 T HN 0.218 nan 8.240 nan 0.000 0.448 230 T N 3.495 118.029 114.554 -0.033 0.000 2.779 230 T HA 0.516 4.862 4.350 -0.006 0.000 0.280 230 T C -0.843 173.852 174.700 -0.009 0.000 0.987 230 T CA -0.529 61.560 62.100 -0.019 0.000 0.966 230 T CB 0.763 69.627 68.868 -0.007 0.000 0.933 230 T HN 0.184 nan 8.240 nan 0.000 0.442 231 L N 4.565 125.781 121.223 -0.011 0.000 2.276 231 L HA 0.448 4.784 4.340 -0.006 0.000 0.286 231 L C 0.294 177.164 176.870 -0.000 0.000 1.024 231 L CA -0.393 54.444 54.840 -0.003 0.000 0.826 231 L CB 0.508 42.558 42.059 -0.015 0.000 1.211 231 L HN 0.511 nan 8.230 nan 0.000 0.422 232 K N 1.883 122.287 120.400 0.008 0.000 2.159 232 K HA 0.026 4.342 4.320 -0.006 0.000 0.242 232 K C 1.149 177.748 176.600 -0.001 0.000 1.043 232 K CA 0.450 56.740 56.287 0.005 0.000 0.856 232 K CB 0.466 32.972 32.500 0.009 0.000 1.072 232 K HN 0.693 nan 8.250 nan 0.000 0.514 233 E N -0.319 119.880 120.200 -0.002 0.000 2.208 233 E HA -0.148 4.198 4.350 -0.006 0.000 0.193 233 E C 0.884 177.478 176.600 -0.010 0.000 0.988 233 E CA 1.496 57.893 56.400 -0.005 0.000 0.828 233 E CB -0.116 29.582 29.700 -0.003 0.000 0.763 233 E HN 0.665 nan 8.360 nan 0.000 0.478 234 T N -1.737 112.810 114.554 -0.012 0.000 3.107 234 T HA 0.152 4.498 4.350 -0.006 0.000 0.249 234 T C 0.304 174.986 174.700 -0.030 0.000 1.096 234 T CA -0.361 61.727 62.100 -0.020 0.000 1.012 234 T CB 0.013 68.870 68.868 -0.018 0.000 0.977 234 T HN 0.081 nan 8.240 nan 0.000 0.527 235 E N 1.627 121.812 120.200 -0.025 0.000 2.277 235 E HA 0.491 4.837 4.350 -0.006 0.000 0.274 235 E C -0.135 176.435 176.600 -0.051 0.000 1.022 235 E CA -0.835 55.546 56.400 -0.032 0.000 0.853 235 E CB 1.157 30.856 29.700 -0.002 0.000 1.086 235 E HN 0.557 nan 8.360 nan 0.000 0.397 236 K N 1.686 122.036 120.400 -0.083 0.000 2.378 236 K HA 0.764 5.081 4.320 -0.006 0.000 0.244 236 K C -1.005 175.521 176.600 -0.124 0.000 1.039 236 K CA -0.861 55.351 56.287 -0.126 0.000 0.863 236 K CB 1.914 34.279 32.500 -0.224 0.000 1.326 236 K HN 0.499 nan 8.250 nan 0.000 0.460 237 I N 0.038 120.522 120.570 -0.144 0.000 2.918 237 I HA 0.262 4.429 4.170 -0.006 0.000 0.301 237 I C -1.655 174.370 176.117 -0.153 0.000 1.312 237 I CA -0.401 60.816 61.300 -0.137 0.000 1.007 237 I CB 2.893 40.858 38.000 -0.058 0.000 1.281 237 I HN 0.796 nan 8.210 nan 0.000 0.440 238 T N 5.373 119.777 114.554 -0.250 0.000 2.779 238 T HA 0.521 4.867 4.350 -0.006 0.000 0.280 238 T C -0.819 173.765 174.700 -0.192 0.000 0.987 238 T CA -0.393 61.578 62.100 -0.214 0.000 0.966 238 T CB 1.501 70.015 68.868 -0.590 0.000 0.933 238 T HN 0.247 nan 8.240 nan 0.000 0.442 239 V N 3.229 123.108 119.914 -0.058 0.000 2.370 239 V HA 0.385 4.501 4.120 -0.006 0.000 0.283 239 V C 0.100 176.174 176.094 -0.033 0.000 1.023 239 V CA -0.834 61.430 62.300 -0.060 0.000 0.857 239 V CB 0.924 32.746 31.823 -0.003 0.000 0.985 239 V HN 1.031 nan 8.190 nan 0.000 0.443 240 C N 3.743 122.937 119.300 -0.177 0.000 2.397 240 C HA 0.899 5.355 4.460 -0.006 0.000 0.343 240 C C 1.223 176.215 174.990 0.004 0.000 1.188 240 C CA -0.278 58.675 59.018 -0.109 0.000 1.992 240 C CB 1.113 28.600 27.740 -0.423 0.000 2.358 240 C HN 1.045 nan 8.230 nan 0.000 0.518 241 G N 0.547 109.386 108.800 0.064 0.000 2.782 241 G HA2 0.462 4.418 3.960 -0.006 0.000 0.201 241 G HA3 0.462 4.418 3.960 -0.006 0.000 0.201 241 G C -0.998 173.876 174.900 -0.044 0.000 1.374 241 G CA -0.290 44.831 45.100 0.036 0.000 1.039 241 G HN 0.725 nan 8.290 nan 0.000 0.576 242 D N -0.134 120.128 120.400 -0.229 0.000 2.472 242 D HA 0.280 4.917 4.640 -0.006 0.000 0.237 242 D C 1.346 177.414 176.300 -0.387 0.000 1.141 242 D CA 0.841 54.611 54.000 -0.383 0.000 0.875 242 D CB 1.326 41.854 40.800 -0.453 0.000 1.192 242 D HN 0.410 nan 8.370 nan 0.000 0.450 243 T N -2.512 111.901 114.554 -0.235 0.000 2.964 243 T HA -0.030 4.317 4.350 -0.006 0.000 0.249 243 T C 0.517 175.238 174.700 0.035 0.000 1.000 243 T CA -0.220 61.855 62.100 -0.042 0.000 0.992 243 T CB -0.075 68.857 68.868 0.107 0.000 1.087 243 T HN 0.482 nan 8.240 nan 0.000 0.489 244 H N 1.998 121.060 119.070 -0.013 0.000 2.527 244 H HA -0.163 4.391 4.556 -0.004 0.000 0.321 244 H C 1.578 176.969 175.328 0.106 0.000 1.092 244 H CA 1.092 57.159 56.048 0.031 0.000 1.118 244 H CB -1.837 28.009 29.762 0.140 0.000 1.536 244 H HN 0.977 nan 8.280 nan 0.000 0.407 245 G N 0.633 109.540 108.800 0.179 0.000 2.175 245 G HA2 -0.367 3.589 3.960 -0.006 0.000 0.265 245 G HA3 -0.367 3.589 3.960 -0.006 0.000 0.265 245 G C 0.483 175.584 174.900 0.335 0.000 0.979 245 G CA 0.601 45.834 45.100 0.222 0.000 0.663 245 G HN 0.608 nan 8.290 nan 0.000 0.533 246 Q N -0.327 119.654 119.800 0.302 0.000 3.026 246 Q HA 0.426 4.762 4.340 -0.006 0.000 0.258 246 Q C 1.228 177.386 176.000 0.263 0.000 1.388 246 Q CA -0.689 55.313 55.803 0.333 0.000 1.000 246 Q CB -0.119 28.794 28.738 0.290 0.000 1.634 246 Q HN 0.461 nan 8.270 nan 0.000 0.571 247 F N 0.616 120.635 119.950 0.115 0.000 2.161 247 F HA -0.268 4.254 4.527 -0.009 0.000 0.300 247 F C 0.921 176.567 175.800 -0.256 0.000 1.089 247 F CA 1.638 59.556 58.000 -0.137 0.000 1.282 247 F CB 0.099 38.896 39.000 -0.339 0.000 1.010 247 F HN 0.402 nan 8.300 nan 0.000 0.485 248 Y N 0.235 120.437 120.300 -0.162 0.000 2.373 248 Y HA -0.146 4.403 4.550 -0.003 0.000 0.293 248 Y C 2.322 178.140 175.900 -0.137 0.000 1.129 248 Y CA 1.275 59.247 58.100 -0.213 0.000 1.226 248 Y CB -0.652 37.776 38.460 -0.054 0.000 1.000 248 Y HN 0.067 nan 8.280 nan 0.000 0.549 249 D N -0.218 120.243 120.400 0.101 0.000 2.183 249 D HA -0.119 4.517 4.640 -0.006 0.000 0.203 249 D C 2.156 178.417 176.300 -0.065 0.000 0.969 249 D CA 0.690 54.766 54.000 0.128 0.000 0.842 249 D CB -0.321 40.652 40.800 0.288 0.000 0.957 249 D HN 0.276 nan 8.370 nan 0.000 0.484 250 L N 1.074 122.175 121.223 -0.204 0.000 2.012 250 L HA -0.141 4.195 4.340 -0.006 0.000 0.210 250 L C 2.203 178.665 176.870 -0.681 0.000 1.073 250 L CA 1.431 56.014 54.840 -0.429 0.000 0.748 250 L CB -0.617 41.206 42.059 -0.393 0.000 0.891 250 L HN -0.024 nan 8.230 nan 0.000 0.431 251 L N -0.336 120.508 121.223 -0.631 0.000 2.042 251 L HA -0.259 4.077 4.340 -0.006 0.000 0.210 251 L C 2.416 179.139 176.870 -0.245 0.000 1.076 251 L CA 1.768 56.349 54.840 -0.431 0.000 0.749 251 L CB -0.902 40.881 42.059 -0.460 0.000 0.893 251 L HN 0.450 nan 8.230 nan 0.000 0.432 252 N N 0.722 119.297 118.700 -0.208 0.000 2.149 252 N HA -0.189 4.548 4.740 -0.006 0.000 0.188 252 N C 1.763 177.115 175.510 -0.263 0.000 1.019 252 N CA 1.283 54.251 53.050 -0.137 0.000 0.857 252 N CB -0.136 38.337 38.487 -0.023 0.000 0.997 252 N HN 0.241 nan 8.380 nan 0.000 0.426 253 I N -0.531 119.766 120.570 -0.455 0.000 2.151 253 I HA -0.291 3.875 4.170 -0.006 0.000 0.243 253 I C 1.369 177.341 176.117 -0.240 0.000 1.080 253 I CA 1.037 62.008 61.300 -0.547 0.000 1.339 253 I CB -0.410 37.245 38.000 -0.576 0.000 1.039 253 I HN 0.091 nan 8.210 nan 0.000 0.409 254 F N 1.110 120.962 119.950 -0.163 0.000 2.293 254 F HA -0.107 4.420 4.527 -0.000 0.000 0.300 254 F C 2.463 178.214 175.800 -0.082 0.000 1.086 254 F CA 0.829 58.761 58.000 -0.115 0.000 1.375 254 F CB -1.000 37.924 39.000 -0.126 0.000 1.045 254 F HN 0.133 nan 8.300 nan 0.000 0.516 255 E N 0.209 120.463 120.200 0.090 0.000 2.106 255 E HA -0.149 4.197 4.350 -0.006 0.000 0.192 255 E C 2.281 178.899 176.600 0.030 0.000 0.984 255 E CA 0.976 57.406 56.400 0.051 0.000 0.806 255 E CB -0.277 29.440 29.700 0.028 0.000 0.750 255 E HN 0.361 nan 8.360 nan 0.000 0.458 256 L N 0.318 121.536 121.223 -0.009 0.000 2.131 256 L HA -0.078 4.259 4.340 -0.006 0.000 0.206 256 L C 2.019 178.903 176.870 0.024 0.000 1.087 256 L CA 0.899 55.749 54.840 0.018 0.000 0.767 256 L CB -0.064 42.011 42.059 0.026 0.000 0.917 256 L HN 0.108 nan 8.230 nan 0.000 0.441 257 N N -0.626 118.058 118.700 -0.026 0.000 2.171 257 N HA 0.188 4.925 4.740 -0.006 0.000 0.212 257 N C 0.111 175.641 175.510 0.032 0.000 1.184 257 N CA 0.685 53.709 53.050 -0.042 0.000 0.888 257 N CB 1.022 39.305 38.487 -0.338 0.000 1.038 257 N HN 0.241 nan 8.380 nan 0.000 0.517 258 G N 0.463 109.305 108.800 0.070 0.000 2.712 258 G HA2 -0.154 3.802 3.960 -0.006 0.000 0.686 258 G HA3 -0.154 3.802 3.960 -0.006 0.000 0.686 258 G C -0.787 174.142 174.900 0.048 0.000 1.181 258 G CA -0.535 44.593 45.100 0.047 0.000 0.762 258 G HN 0.203 nan 8.290 nan 0.000 0.641 259 L N 2.370 123.537 121.223 -0.092 0.000 2.483 259 L HA 0.260 4.596 4.340 -0.006 0.000 0.275 259 L C -1.334 175.331 176.870 -0.342 0.000 1.220 259 L CA -1.309 53.306 54.840 -0.376 0.000 0.833 259 L CB 0.253 42.145 42.059 -0.279 0.000 1.102 259 L HN 0.399 nan 8.230 nan 0.000 0.490 260 P HA 0.013 nan 4.420 nan 0.000 0.265 260 P C -0.705 176.252 177.300 -0.572 0.000 1.187 260 P CA 0.133 62.994 63.100 -0.399 0.000 0.766 260 P CB 0.761 32.034 31.700 -0.712 0.000 0.820 261 S N 0.558 115.873 115.700 -0.641 0.000 2.661 261 S HA 0.284 4.750 4.470 -0.006 0.000 0.268 261 S C 0.581 174.742 174.600 -0.732 0.000 1.162 261 S CA -0.717 56.866 58.200 -1.028 0.000 0.817 261 S CB 0.696 63.611 63.200 -0.475 0.000 1.141 261 S HN 0.174 nan 8.310 nan 0.000 0.477 262 E N 1.020 120.829 120.200 -0.651 0.000 2.265 262 E HA -0.013 4.333 4.350 -0.006 0.000 0.196 262 E C 1.572 177.834 176.600 -0.563 0.000 0.996 262 E CA 1.774 57.709 56.400 -0.775 0.000 0.832 262 E CB -0.381 28.983 29.700 -0.561 0.000 0.756 262 E HN 0.811 nan 8.360 nan 0.000 0.491 263 T N -3.145 111.209 114.554 -0.333 0.000 3.054 263 T HA 0.105 4.451 4.350 -0.006 0.000 0.255 263 T C 0.577 175.171 174.700 -0.177 0.000 1.035 263 T CA -0.392 61.581 62.100 -0.212 0.000 0.941 263 T CB -0.061 68.714 68.868 -0.155 0.000 1.026 263 T HN 0.021 nan 8.240 nan 0.000 0.533 264 N N 2.191 120.776 118.700 -0.193 0.000 2.723 264 N HA 0.270 5.006 4.740 -0.006 0.000 0.290 264 N C -3.115 172.341 175.510 -0.090 0.000 1.882 264 N CA -1.544 51.409 53.050 -0.162 0.000 0.851 264 N CB 1.354 39.757 38.487 -0.141 0.000 1.234 264 N HN 0.153 nan 8.380 nan 0.000 0.491 265 P HA 0.102 nan 4.420 nan 0.000 0.269 265 P C -1.238 176.078 177.300 0.026 0.000 1.215 265 P CA 0.431 63.606 63.100 0.125 0.000 0.780 265 P CB 0.538 32.362 31.700 0.208 0.000 0.898 266 Y N 0.127 120.445 120.300 0.031 0.000 2.536 266 Y HA 0.552 5.095 4.550 -0.011 0.000 0.347 266 Y C 0.277 176.090 175.900 -0.144 0.000 1.000 266 Y CA -0.688 57.340 58.100 -0.120 0.000 1.051 266 Y CB 1.765 40.136 38.460 -0.147 0.000 1.259 266 Y HN 0.119 nan 8.280 nan 0.000 0.468 267 I N 3.201 123.760 120.570 -0.018 0.000 2.418 267 I HA 0.314 4.480 4.170 -0.006 0.000 0.287 267 I C -1.430 174.637 176.117 -0.083 0.000 1.008 267 I CA -0.565 60.748 61.300 0.022 0.000 1.104 267 I CB 1.222 39.239 38.000 0.028 0.000 1.264 267 I HN 0.363 nan 8.210 nan 0.000 0.438 268 F N 4.142 124.132 119.950 0.066 0.000 2.411 268 F HA 0.299 4.819 4.527 -0.011 0.000 0.352 268 F C 0.826 176.787 175.800 0.268 0.000 1.123 268 F CA -0.562 57.555 58.000 0.194 0.000 1.044 268 F CB 1.062 40.213 39.000 0.250 0.000 1.135 268 F HN 0.395 nan 8.300 nan 0.000 0.461 269 N N 2.963 121.827 118.700 0.274 0.000 3.209 269 N HA 0.359 5.095 4.740 -0.006 0.000 0.309 269 N C 0.218 175.764 175.510 0.060 0.000 1.384 269 N CA 0.613 53.759 53.050 0.160 0.000 1.173 269 N CB -0.253 38.298 38.487 0.106 0.000 1.460 269 N HN 0.879 nan 8.380 nan 0.000 0.534 270 G N 1.050 109.707 108.800 -0.238 0.000 2.855 270 G HA2 -0.231 3.725 3.960 -0.006 0.000 0.352 270 G HA3 -0.231 3.725 3.960 -0.006 0.000 0.352 270 G C -0.610 173.625 174.900 -1.109 0.000 1.415 270 G CA -0.297 44.256 45.100 -0.911 0.000 0.871 270 G HN 0.495 nan 8.290 nan 0.000 0.543 271 D N -1.438 118.216 120.400 -1.244 0.000 2.697 271 D HA -0.156 4.480 4.640 -0.006 0.000 0.238 271 D C 1.021 176.753 176.300 -0.946 0.000 1.152 271 D CA 1.645 55.041 54.000 -1.006 0.000 0.666 271 D CB -1.234 39.077 40.800 -0.815 0.000 1.037 271 D HN 0.630 nan 8.370 nan 0.000 0.423 272 F N -1.058 118.626 119.950 -0.443 0.000 2.367 272 F HA 0.067 4.594 4.527 -0.000 0.000 0.298 272 F C 1.801 177.406 175.800 -0.326 0.000 1.094 272 F CA 0.366 58.160 58.000 -0.344 0.000 1.409 272 F CB -0.313 38.493 39.000 -0.322 0.000 1.064 272 F HN 0.157 nan 8.300 nan 0.000 0.528 273 V N -3.714 116.053 119.914 -0.244 0.000 3.181 273 V HA 0.671 4.787 4.120 -0.006 0.000 0.314 273 V C -0.857 175.253 176.094 0.027 0.000 1.173 273 V CA -1.268 60.921 62.300 -0.185 0.000 1.052 273 V CB 1.679 33.120 31.823 -0.637 0.000 1.123 273 V HN 0.083 nan 8.190 nan 0.000 0.454 274 D N -0.074 120.431 120.400 0.175 0.000 10.696 274 D HA -0.074 4.562 4.640 -0.006 0.000 0.338 274 D C 0.801 177.216 176.300 0.192 0.000 3.143 274 D CA 0.730 54.891 54.000 0.267 0.000 2.699 274 D CB -0.157 40.831 40.800 0.313 0.000 1.231 274 D HN 1.045 nan 8.370 nan 0.000 0.946 275 R N -1.257 119.330 120.500 0.144 0.000 1.242 275 R HA -0.220 4.116 4.340 -0.006 0.000 0.031 275 R C 1.127 177.454 176.300 0.044 0.000 0.958 275 R CA 2.156 58.276 56.100 0.032 0.000 1.982 275 R CB -1.848 28.352 30.300 -0.167 0.000 0.179 275 R HN 0.651 nan 8.270 nan 0.000 0.729 276 G N 0.042 108.908 108.800 0.109 0.000 2.527 276 G HA2 0.310 4.267 3.960 -0.006 0.000 0.248 276 G HA3 0.310 4.267 3.960 -0.006 0.000 0.248 276 G C 0.378 175.298 174.900 0.033 0.000 1.231 276 G CA 0.149 45.308 45.100 0.097 0.000 0.838 276 G HN 0.247 nan 8.290 nan 0.000 0.570 277 S N 0.181 115.769 115.700 -0.187 0.000 2.614 277 S HA 0.194 4.660 4.470 -0.006 0.000 0.230 277 S C -0.104 174.184 174.600 -0.519 0.000 0.952 277 S CA -0.188 57.831 58.200 -0.301 0.000 0.949 277 S CB -0.149 62.774 63.200 -0.462 0.000 0.786 277 S HN 0.494 nan 8.310 nan 0.000 0.478 278 F N 0.371 120.405 119.950 0.140 0.000 2.881 278 F HA 0.384 4.907 4.527 -0.007 0.000 0.343 278 F C 1.541 177.352 175.800 0.019 0.000 1.233 278 F CA -0.472 57.566 58.000 0.063 0.000 1.262 278 F CB -0.155 38.924 39.000 0.132 0.000 0.980 278 F HN -0.038 nan 8.300 nan 0.000 0.506 279 S N -0.006 115.788 115.700 0.157 0.000 2.368 279 S HA -0.131 4.336 4.470 -0.006 0.000 0.225 279 S C 2.305 176.963 174.600 0.095 0.000 1.030 279 S CA 1.262 59.542 58.200 0.134 0.000 0.999 279 S CB -0.154 63.184 63.200 0.230 0.000 0.844 279 S HN 0.301 nan 8.310 nan 0.000 0.459 280 V N 1.810 121.793 119.914 0.114 0.000 2.343 280 V HA -0.192 3.925 4.120 -0.006 0.000 0.247 280 V C 2.348 178.378 176.094 -0.108 0.000 1.051 280 V CA 1.849 64.204 62.300 0.093 0.000 1.036 280 V CB -0.788 31.071 31.823 0.060 0.000 0.654 280 V HN 0.373 nan 8.190 nan 0.000 0.451 281 E N 0.038 119.986 120.200 -0.421 0.000 2.058 281 E HA -0.173 4.173 4.350 -0.006 0.000 0.194 281 E C 2.155 178.580 176.600 -0.291 0.000 0.997 281 E CA 1.397 57.203 56.400 -0.990 0.000 0.801 281 E CB -0.710 28.037 29.700 -1.587 0.000 0.746 281 E HN 0.397 nan 8.360 nan 0.000 0.450 282 V N 0.737 120.649 119.914 -0.004 0.000 2.255 282 V HA -0.254 3.863 4.120 -0.006 0.000 0.247 282 V C 2.220 178.311 176.094 -0.005 0.000 1.051 282 V CA 1.760 64.146 62.300 0.143 0.000 1.018 282 V CB -0.414 31.478 31.823 0.115 0.000 0.641 282 V HN 0.233 nan 8.190 nan 0.000 0.445 283 I N -0.728 119.786 120.570 -0.093 0.000 2.315 283 I HA -0.168 3.999 4.170 -0.006 0.000 0.248 283 I C 2.008 177.989 176.117 -0.227 0.000 1.117 283 I CA 1.616 62.739 61.300 -0.295 0.000 1.404 283 I CB -0.222 37.595 38.000 -0.305 0.000 1.071 283 I HN 0.172 nan 8.210 nan 0.000 0.419 284 L N -0.769 120.516 121.223 0.104 0.000 2.240 284 L HA -0.123 4.213 4.340 -0.006 0.000 0.211 284 L C 2.261 179.278 176.870 0.245 0.000 1.106 284 L CA 1.154 56.158 54.840 0.273 0.000 0.793 284 L CB -0.830 41.490 42.059 0.436 0.000 0.927 284 L HN 0.180 nan 8.230 nan 0.000 0.446 285 T N 0.276 114.983 114.554 0.255 0.000 2.777 285 T HA -0.104 4.242 4.350 -0.006 0.000 0.266 285 T C 1.975 176.767 174.700 0.154 0.000 1.040 285 T CA 1.075 63.306 62.100 0.219 0.000 1.141 285 T CB -0.145 68.981 68.868 0.431 0.000 0.868 285 T HN 0.179 nan 8.240 nan 0.000 0.444 286 L N -0.159 121.123 121.223 0.098 0.000 2.046 286 L HA -0.057 4.280 4.340 -0.006 0.000 0.208 286 L C 2.424 179.438 176.870 0.241 0.000 1.077 286 L CA 1.240 56.144 54.840 0.108 0.000 0.747 286 L CB -0.612 41.313 42.059 -0.223 0.000 0.896 286 L HN 0.188 nan 8.230 nan 0.000 0.432 287 F N 0.652 120.638 119.950 0.059 0.000 2.146 287 F HA -0.061 4.465 4.527 -0.003 0.000 0.298 287 F C 2.541 178.329 175.800 -0.020 0.000 1.096 287 F CA 0.809 58.839 58.000 0.050 0.000 1.275 287 F CB -1.682 37.359 39.000 0.068 0.000 1.008 287 F HN 0.024 nan 8.300 nan 0.000 0.480 288 G N 0.003 108.890 108.800 0.146 0.000 2.599 288 G HA2 -0.328 3.629 3.960 -0.006 0.000 0.219 288 G HA3 -0.328 3.629 3.960 -0.006 0.000 0.219 288 G C 1.685 176.444 174.900 -0.234 0.000 1.193 288 G CA 1.127 46.185 45.100 -0.070 0.000 0.778 288 G HN 0.248 nan 8.290 nan 0.000 0.589 289 F N 1.278 121.056 119.950 -0.287 0.000 2.171 289 F HA 0.035 4.550 4.527 -0.020 0.000 0.300 289 F C 2.529 178.055 175.800 -0.457 0.000 1.090 289 F CA 1.460 59.092 58.000 -0.614 0.000 1.293 289 F CB -0.324 37.871 39.000 -1.342 0.000 1.013 289 F HN 0.071 nan 8.300 nan 0.000 0.486 290 K N 1.111 121.525 120.400 0.023 0.000 2.032 290 K HA -0.137 4.180 4.320 -0.006 0.000 0.209 290 K C 1.946 178.595 176.600 0.082 0.000 1.048 290 K CA 1.529 57.976 56.287 0.266 0.000 0.927 290 K CB -0.911 31.796 32.500 0.345 0.000 0.712 290 K HN 0.286 nan 8.250 nan 0.000 0.441 291 L N 0.105 121.318 121.223 -0.017 0.000 2.083 291 L HA -0.164 4.172 4.340 -0.006 0.000 0.209 291 L C 2.344 179.123 176.870 -0.152 0.000 1.083 291 L CA 0.777 55.559 54.840 -0.096 0.000 0.752 291 L CB -0.475 41.498 42.059 -0.142 0.000 0.899 291 L HN 0.184 nan 8.230 nan 0.000 0.433 292 L N -1.116 119.963 121.223 -0.240 0.000 2.109 292 L HA -0.114 4.223 4.340 -0.006 0.000 0.207 292 L C 0.271 176.819 176.870 -0.536 0.000 1.086 292 L CA 1.665 56.224 54.840 -0.469 0.000 0.760 292 L CB -0.128 41.533 42.059 -0.663 0.000 0.910 292 L HN 0.119 nan 8.230 nan 0.000 0.437 293 Y N -0.246 120.098 120.300 0.074 0.000 2.562 293 Y HA 0.384 4.932 4.550 -0.004 0.000 0.363 293 Y C -1.728 174.253 175.900 0.136 0.000 0.991 293 Y CA -2.774 55.407 58.100 0.136 0.000 1.121 293 Y CB -0.166 38.406 38.460 0.186 0.000 1.159 293 Y HN 0.099 nan 8.280 nan 0.000 0.651 294 P HA -0.120 nan 4.420 nan 0.000 0.220 294 P C 0.439 177.757 177.300 0.031 0.000 1.148 294 P CA 1.570 64.725 63.100 0.092 0.000 0.803 294 P CB 0.582 32.308 31.700 0.044 0.000 0.782 295 D N -2.044 118.375 120.400 0.032 0.000 2.339 295 D HA 0.001 4.637 4.640 -0.006 0.000 0.217 295 D C 0.797 176.839 176.300 -0.430 0.000 1.050 295 D CA 0.602 54.514 54.000 -0.145 0.000 0.856 295 D CB -0.206 40.491 40.800 -0.173 0.000 0.922 295 D HN 0.403 nan 8.370 nan 0.000 0.518 296 H N -1.564 117.513 119.070 0.012 0.000 3.233 296 H HA 0.258 4.798 4.556 -0.027 0.000 0.263 296 H C -0.862 174.475 175.328 0.015 0.000 1.168 296 H CA -0.224 55.849 56.048 0.042 0.000 1.159 296 H CB 0.787 30.593 29.762 0.072 0.000 1.593 296 H HN -0.093 nan 8.280 nan 0.000 0.580 297 F N 1.574 121.368 119.950 -0.260 0.000 2.612 297 F HA 0.358 4.876 4.527 -0.014 0.000 0.332 297 F C -1.209 174.460 175.800 -0.219 0.000 1.167 297 F CA -0.725 57.246 58.000 -0.048 0.000 0.970 297 F CB 0.778 39.889 39.000 0.184 0.000 1.234 297 F HN 0.044 nan 8.300 nan 0.000 0.453 298 H N 5.746 124.783 119.070 -0.054 0.000 2.489 298 H HA 0.669 5.228 4.556 0.004 0.000 0.343 298 H C -1.015 174.355 175.328 0.070 0.000 1.086 298 H CA -0.740 55.342 56.048 0.058 0.000 1.198 298 H CB 1.809 31.603 29.762 0.053 0.000 1.490 298 H HN 0.470 nan 8.280 nan 0.000 0.504 299 L N 4.187 125.585 121.223 0.292 0.000 2.362 299 L HA 0.477 4.814 4.340 -0.006 0.000 0.275 299 L C -0.810 176.294 176.870 0.389 0.000 0.998 299 L CA -0.615 54.441 54.840 0.360 0.000 0.820 299 L CB 1.572 43.804 42.059 0.289 0.000 1.270 299 L HN 0.365 nan 8.230 nan 0.000 0.415 300 L N 2.437 123.906 121.223 0.410 0.000 2.334 300 L HA 0.575 4.912 4.340 -0.006 0.000 0.273 300 L C 0.121 177.107 176.870 0.193 0.000 1.013 300 L CA -0.777 54.215 54.840 0.254 0.000 0.816 300 L CB 2.109 44.262 42.059 0.157 0.000 1.278 300 L HN 0.582 nan 8.230 nan 0.000 0.431 301 R N 0.321 120.876 120.500 0.092 0.000 2.491 301 R HA 0.406 4.742 4.340 -0.006 0.000 0.283 301 R C -0.000 176.137 176.300 -0.271 0.000 1.072 301 R CA 0.071 56.132 56.100 -0.065 0.000 1.048 301 R CB 0.953 31.250 30.300 -0.004 0.000 0.983 301 R HN 0.847 nan 8.270 nan 0.000 0.450 302 G N 1.235 109.691 108.800 -0.573 0.000 2.552 302 G HA2 0.029 3.985 3.960 -0.006 0.000 0.324 302 G HA3 0.029 3.985 3.960 -0.006 0.000 0.324 302 G C 0.424 174.893 174.900 -0.719 0.000 1.217 302 G CA -0.676 43.842 45.100 -0.970 0.000 0.989 302 G HN 0.820 nan 8.290 nan 0.000 0.490 303 N N -0.958 117.241 118.700 -0.835 0.000 2.453 303 N HA -0.137 4.600 4.740 -0.006 0.000 0.183 303 N C 0.866 176.057 175.510 -0.532 0.000 1.041 303 N CA 0.973 53.564 53.050 -0.765 0.000 0.900 303 N CB -0.218 37.311 38.487 -1.596 0.000 0.961 303 N HN 0.597 nan 8.380 nan 0.000 0.443 304 H N -0.078 118.725 119.070 -0.444 0.000 2.539 304 H HA 0.172 4.724 4.556 -0.007 0.000 0.267 304 H C -0.034 175.122 175.328 -0.287 0.000 0.982 304 H CA 0.160 56.065 56.048 -0.239 0.000 1.146 304 H CB 0.528 30.195 29.762 -0.158 0.000 1.382 304 H HN 0.289 nan 8.280 nan 0.000 0.577 305 E N 1.256 121.237 120.200 -0.365 0.000 2.364 305 E HA 0.075 4.421 4.350 -0.006 0.000 0.270 305 E C -0.106 176.472 176.600 -0.036 0.000 1.398 305 E CA -0.257 55.822 56.400 -0.535 0.000 1.721 305 E CB 0.368 29.549 29.700 -0.865 0.000 1.525 305 E HN 0.316 nan 8.360 nan 0.000 0.446 306 T N -3.641 110.990 114.554 0.127 0.000 2.903 306 T HA 0.275 4.622 4.350 -0.006 0.000 0.299 306 T C 0.405 175.299 174.700 0.324 0.000 1.093 306 T CA -0.925 61.309 62.100 0.222 0.000 1.002 306 T CB 1.746 70.709 68.868 0.158 0.000 1.127 306 T HN -0.252 nan 8.240 nan 0.000 0.488 307 D N 1.278 121.869 120.400 0.319 0.000 2.084 307 D HA -0.113 4.523 4.640 -0.006 0.000 0.194 307 D C 1.812 178.289 176.300 0.295 0.000 0.990 307 D CA 1.271 55.489 54.000 0.363 0.000 0.826 307 D CB -0.318 40.656 40.800 0.290 0.000 0.971 307 D HN 0.517 nan 8.370 nan 0.000 0.453 308 N N 0.267 119.106 118.700 0.231 0.000 2.037 308 N HA -0.155 4.581 4.740 -0.006 0.000 0.196 308 N C 1.789 177.440 175.510 0.235 0.000 1.034 308 N CA 1.056 54.227 53.050 0.201 0.000 0.861 308 N CB -0.303 38.300 38.487 0.192 0.000 1.039 308 N HN 0.181 nan 8.380 nan 0.000 0.427 309 M N 0.506 120.264 119.600 0.264 0.000 2.117 309 M HA -0.066 4.411 4.480 -0.006 0.000 0.262 309 M C 1.582 178.130 176.300 0.414 0.000 1.065 309 M CA 1.180 56.674 55.300 0.324 0.000 1.114 309 M CB -1.328 31.280 32.600 0.013 0.000 1.361 309 M HN 0.258 nan 8.290 nan 0.000 0.408 310 N N -0.130 118.803 118.700 0.390 0.000 2.223 310 N HA -0.173 4.563 4.740 -0.006 0.000 0.185 310 N C 1.661 177.310 175.510 0.232 0.000 1.016 310 N CA 0.805 54.117 53.050 0.436 0.000 0.863 310 N CB 0.033 38.912 38.487 0.653 0.000 0.983 310 N HN 0.423 nan 8.380 nan 0.000 0.429 311 Q N 0.482 120.379 119.800 0.161 0.000 2.172 311 Q HA -0.014 4.322 4.340 -0.006 0.000 0.200 311 Q C 1.902 177.910 176.000 0.013 0.000 0.964 311 Q CA 0.873 56.696 55.803 0.033 0.000 0.855 311 Q CB 0.014 28.781 28.738 0.048 0.000 0.918 311 Q HN 0.537 nan 8.270 nan 0.000 0.444 312 I N -1.220 119.364 120.570 0.023 0.000 2.731 312 I HA -0.140 4.027 4.170 -0.006 0.000 0.260 312 I C 0.923 176.925 176.117 -0.193 0.000 1.138 312 I CA 0.643 61.846 61.300 -0.161 0.000 1.461 312 I CB 0.189 37.952 38.000 -0.395 0.000 1.128 312 I HN 0.018 nan 8.210 nan 0.000 0.438 313 Y N 0.329 120.728 120.300 0.164 0.000 2.524 313 Y HA 0.357 4.904 4.550 -0.006 0.000 0.266 313 Y C 1.504 177.503 175.900 0.164 0.000 1.180 313 Y CA 0.331 58.538 58.100 0.178 0.000 1.244 313 Y CB 0.693 39.329 38.460 0.294 0.000 1.125 313 Y HN 0.213 nan 8.280 nan 0.000 0.524 314 G N -0.714 108.233 108.800 0.245 0.000 2.391 314 G HA2 -0.335 3.621 3.960 -0.006 0.000 0.204 314 G HA3 -0.335 3.621 3.960 -0.006 0.000 0.204 314 G C 0.986 176.015 174.900 0.216 0.000 1.012 314 G CA 0.217 45.448 45.100 0.218 0.000 0.651 314 G HN 0.275 nan 8.290 nan 0.000 0.494 315 F N 2.083 122.102 119.950 0.114 0.000 2.113 315 F HA 0.185 4.708 4.527 -0.007 0.000 0.297 315 F C 2.307 178.087 175.800 -0.033 0.000 1.103 315 F CA 2.382 60.422 58.000 0.066 0.000 1.248 315 F CB -0.223 38.883 39.000 0.178 0.000 0.999 315 F HN 0.372 nan 8.300 nan 0.000 0.475 316 E N -0.216 119.827 120.200 -0.261 0.000 2.058 316 E HA -0.169 4.177 4.350 -0.006 0.000 0.194 316 E C 2.494 178.816 176.600 -0.463 0.000 0.997 316 E CA 1.251 57.196 56.400 -0.758 0.000 0.801 316 E CB -0.796 28.370 29.700 -0.889 0.000 0.746 316 E HN 0.499 nan 8.360 nan 0.000 0.450 317 G N 1.056 109.717 108.800 -0.233 0.000 2.476 317 G HA2 -0.374 3.583 3.960 -0.006 0.000 0.218 317 G HA3 -0.374 3.583 3.960 -0.006 0.000 0.218 317 G C 1.438 176.223 174.900 -0.192 0.000 1.164 317 G CA 1.104 46.137 45.100 -0.113 0.000 0.768 317 G HN 0.449 nan 8.290 nan 0.000 0.560 318 E N -0.150 119.858 120.200 -0.321 0.000 2.051 318 E HA -0.100 4.246 4.350 -0.006 0.000 0.192 318 E C 2.656 178.930 176.600 -0.544 0.000 0.991 318 E CA 1.165 57.117 56.400 -0.747 0.000 0.799 318 E CB -0.103 29.210 29.700 -0.644 0.000 0.748 318 E HN 0.255 nan 8.360 nan 0.000 0.449 319 V N 1.375 121.009 119.914 -0.467 0.000 2.343 319 V HA -0.250 3.866 4.120 -0.006 0.000 0.247 319 V C 2.313 178.359 176.094 -0.082 0.000 1.051 319 V CA 2.049 64.204 62.300 -0.242 0.000 1.036 319 V CB -0.443 31.198 31.823 -0.305 0.000 0.654 319 V HN 0.234 nan 8.190 nan 0.000 0.451 320 K N 0.120 120.437 120.400 -0.139 0.000 2.097 320 K HA -0.098 4.218 4.320 -0.006 0.000 0.206 320 K C 2.310 178.870 176.600 -0.066 0.000 1.049 320 K CA 1.394 57.645 56.287 -0.061 0.000 0.933 320 K CB -0.377 32.074 32.500 -0.082 0.000 0.717 320 K HN 0.478 nan 8.250 nan 0.000 0.442 321 A N 1.711 124.456 122.820 -0.126 0.000 1.898 321 A HA -0.172 4.144 4.320 -0.006 0.000 0.216 321 A C 1.773 179.263 177.584 -0.156 0.000 1.181 321 A CA 1.499 53.472 52.037 -0.107 0.000 0.620 321 A CB -0.152 18.799 19.000 -0.081 0.000 0.819 321 A HN 0.187 nan 8.150 nan 0.000 0.442 322 K N -2.903 117.341 120.400 -0.259 0.000 2.323 322 K HA 0.170 4.487 4.320 -0.006 0.000 0.197 322 K C 0.477 176.738 176.600 -0.565 0.000 1.043 322 K CA 0.659 56.697 56.287 -0.414 0.000 0.997 322 K CB 0.119 32.301 32.500 -0.530 0.000 0.807 322 K HN 0.578 nan 8.250 nan 0.000 0.497 323 Y N -0.257 120.028 120.300 -0.025 0.000 2.340 323 Y HA 0.160 4.707 4.550 -0.004 0.000 0.094 323 Y C 0.694 176.596 175.900 0.004 0.000 1.091 323 Y CA -0.306 57.799 58.100 0.007 0.000 1.743 323 Y CB 0.329 38.825 38.460 0.061 0.000 1.093 323 Y HN -0.110 nan 8.280 nan 0.000 0.228 324 T N -2.743 111.956 114.554 0.241 0.000 2.731 324 T HA 0.616 4.962 4.350 -0.006 0.000 0.300 324 T C 0.550 175.330 174.700 0.135 0.000 1.283 324 T CA -0.287 61.890 62.100 0.128 0.000 1.005 324 T CB 1.229 70.156 68.868 0.098 0.000 1.420 324 T HN 0.466 nan 8.240 nan 0.000 0.503 325 A N -0.135 122.747 122.820 0.103 0.000 1.933 325 A HA -0.055 4.262 4.320 -0.006 0.000 0.218 325 A C 2.297 179.978 177.584 0.162 0.000 1.175 325 A CA 1.988 54.105 52.037 0.135 0.000 0.628 325 A CB -1.174 17.881 19.000 0.093 0.000 0.814 325 A HN 0.885 nan 8.150 nan 0.000 0.444 326 Q N -1.566 118.298 119.800 0.108 0.000 2.061 326 Q HA -0.258 4.079 4.340 -0.006 0.000 0.204 326 Q C 2.084 178.132 176.000 0.079 0.000 0.984 326 Q CA 2.068 57.920 55.803 0.081 0.000 0.846 326 Q CB -0.211 28.556 28.738 0.048 0.000 0.902 326 Q HN 0.619 nan 8.270 nan 0.000 0.421 327 M N -0.549 119.109 119.600 0.096 0.000 2.108 327 M HA -0.215 4.262 4.480 -0.006 0.000 0.261 327 M C 1.748 178.147 176.300 0.164 0.000 1.066 327 M CA 1.605 56.943 55.300 0.064 0.000 1.107 327 M CB -0.623 32.021 32.600 0.073 0.000 1.356 327 M HN 0.341 nan 8.290 nan 0.000 0.406 328 Y N 1.046 121.430 120.300 0.140 0.000 2.181 328 Y HA -0.223 4.325 4.550 -0.004 0.000 0.288 328 Y C 1.960 177.946 175.900 0.143 0.000 1.146 328 Y CA 2.145 60.328 58.100 0.139 0.000 1.164 328 Y CB -0.322 38.142 38.460 0.008 0.000 0.982 328 Y HN 0.333 nan 8.280 nan 0.000 0.515 329 E N 0.048 120.203 120.200 -0.074 0.000 2.110 329 E HA -0.196 4.150 4.350 -0.006 0.000 0.193 329 E C 2.215 178.728 176.600 -0.145 0.000 0.988 329 E CA 1.121 57.443 56.400 -0.131 0.000 0.804 329 E CB -0.875 28.834 29.700 0.015 0.000 0.745 329 E HN 0.480 nan 8.360 nan 0.000 0.458 330 L N 0.354 121.514 121.223 -0.105 0.000 2.017 330 L HA -0.124 4.212 4.340 -0.006 0.000 0.208 330 L C 2.208 178.944 176.870 -0.223 0.000 1.073 330 L CA 1.495 56.244 54.840 -0.152 0.000 0.745 330 L CB -0.752 41.206 42.059 -0.169 0.000 0.894 330 L HN -0.085 nan 8.230 nan 0.000 0.432 331 F N -0.504 119.283 119.950 -0.272 0.000 2.120 331 F HA -0.270 4.254 4.527 -0.005 0.000 0.300 331 F C 2.995 178.382 175.800 -0.687 0.000 1.095 331 F CA 1.868 59.608 58.000 -0.434 0.000 1.249 331 F CB -1.176 37.643 39.000 -0.301 0.000 0.995 331 F HN 0.251 nan 8.300 nan 0.000 0.480 332 S N -0.130 115.351 115.700 -0.365 0.000 2.359 332 S HA -0.240 4.226 4.470 -0.006 0.000 0.224 332 S C 1.997 176.579 174.600 -0.029 0.000 1.035 332 S CA 1.892 59.978 58.200 -0.190 0.000 1.018 332 S CB -0.387 62.677 63.200 -0.227 0.000 0.876 332 S HN 0.518 nan 8.310 nan 0.000 0.448 333 E N 0.005 120.175 120.200 -0.050 0.000 2.110 333 E HA -0.083 4.263 4.350 -0.006 0.000 0.193 333 E C 2.188 178.852 176.600 0.106 0.000 0.988 333 E CA 1.340 57.757 56.400 0.028 0.000 0.804 333 E CB -0.228 29.489 29.700 0.028 0.000 0.745 333 E HN 0.426 nan 8.360 nan 0.000 0.458 334 V N 1.088 121.024 119.914 0.036 0.000 2.358 334 V HA -0.226 3.891 4.120 -0.006 0.000 0.246 334 V C 1.999 178.284 176.094 0.319 0.000 1.047 334 V CA 1.419 63.777 62.300 0.096 0.000 1.035 334 V CB -0.536 31.223 31.823 -0.107 0.000 0.658 334 V HN 0.178 nan 8.190 nan 0.000 0.452 335 F N 0.969 121.086 119.950 0.279 0.000 2.154 335 F HA -0.170 4.351 4.527 -0.010 0.000 0.301 335 F C 2.449 178.342 175.800 0.156 0.000 1.087 335 F CA 1.205 59.369 58.000 0.274 0.000 1.274 335 F CB -1.090 38.062 39.000 0.253 0.000 1.009 335 F HN 0.317 nan 8.300 nan 0.000 0.485 336 E N -1.734 118.615 120.200 0.248 0.000 2.209 336 E HA -0.249 4.098 4.350 -0.006 0.000 0.196 336 E C 1.778 178.278 176.600 -0.167 0.000 0.993 336 E CA 1.372 57.756 56.400 -0.026 0.000 0.819 336 E CB -0.401 29.189 29.700 -0.184 0.000 0.745 336 E HN 0.525 nan 8.360 nan 0.000 0.477 337 W N 0.774 122.152 121.300 0.130 0.000 3.256 337 W HA 0.175 4.838 4.660 0.004 0.000 0.269 337 W C 0.160 176.751 176.519 0.121 0.000 1.310 337 W CA -0.607 56.795 57.345 0.095 0.000 1.673 337 W CB 0.187 29.671 29.460 0.041 0.000 1.115 337 W HN -0.097 nan 8.180 nan 0.000 0.686 338 L N 3.833 125.258 121.223 0.336 0.000 2.499 338 L HA 0.054 4.390 4.340 -0.006 0.000 0.273 338 L C -1.491 175.518 176.870 0.231 0.000 1.195 338 L CA -1.723 53.299 54.840 0.304 0.000 0.882 338 L CB -0.090 42.165 42.059 0.326 0.000 1.133 338 L HN -0.386 nan 8.230 nan 0.000 0.483 339 P HA -0.037 nan 4.420 nan 0.000 0.269 339 P C 0.394 177.778 177.300 0.140 0.000 1.217 339 P CA 0.072 63.278 63.100 0.176 0.000 0.783 339 P CB 0.669 32.471 31.700 0.171 0.000 0.898 340 L N -0.370 120.921 121.223 0.112 0.000 2.463 340 L HA 0.362 4.699 4.340 -0.006 0.000 0.219 340 L C 1.127 178.044 176.870 0.079 0.000 1.088 340 L CA 0.466 55.358 54.840 0.086 0.000 0.849 340 L CB -0.090 42.020 42.059 0.086 0.000 1.012 340 L HN 0.418 nan 8.230 nan 0.000 0.468 341 A N -0.206 122.667 122.820 0.087 0.000 2.609 341 A HA 0.664 4.980 4.320 -0.006 0.000 0.291 341 A C -1.550 176.068 177.584 0.057 0.000 1.096 341 A CA -0.376 51.703 52.037 0.070 0.000 0.684 341 A CB 1.848 20.901 19.000 0.088 0.000 1.282 341 A HN 0.023 nan 8.150 nan 0.000 0.412 342 Q N -0.228 119.589 119.800 0.028 0.000 2.289 342 Q HA 0.559 4.895 4.340 -0.006 0.000 0.270 342 Q C -1.838 174.145 176.000 -0.029 0.000 1.038 342 Q CA -0.466 55.330 55.803 -0.013 0.000 0.812 342 Q CB 2.251 30.958 28.738 -0.052 0.000 1.300 342 Q HN 1.048 nan 8.270 nan 0.000 0.427 343 C N 6.007 125.284 119.300 -0.038 0.000 2.319 343 C HA 0.629 5.085 4.460 -0.006 0.000 0.323 343 C C -0.741 174.208 174.990 -0.069 0.000 1.277 343 C CA -0.601 58.392 59.018 -0.043 0.000 1.517 343 C CB -0.038 27.693 27.740 -0.014 0.000 2.206 343 C HN 0.731 nan 8.230 nan 0.000 0.486 344 I N 7.031 127.550 120.570 -0.085 0.000 2.304 344 I HA 0.323 4.489 4.170 -0.006 0.000 0.291 344 I C 0.526 176.604 176.117 -0.064 0.000 1.018 344 I CA 0.192 61.443 61.300 -0.083 0.000 1.260 344 I CB 0.380 38.325 38.000 -0.091 0.000 1.390 344 I HN 0.777 nan 8.210 nan 0.000 0.475 345 N N 4.603 123.275 118.700 -0.047 0.000 2.725 345 N HA -0.195 4.542 4.740 -0.006 0.000 0.249 345 N C 1.147 176.638 175.510 -0.030 0.000 1.103 345 N CA 1.271 54.302 53.050 -0.032 0.000 0.707 345 N CB -1.389 37.083 38.487 -0.026 0.000 1.043 345 N HN 1.089 nan 8.380 nan 0.000 0.553 346 G N -1.405 107.375 108.800 -0.034 0.000 2.269 346 G HA2 -0.400 3.556 3.960 -0.006 0.000 0.277 346 G HA3 -0.400 3.556 3.960 -0.006 0.000 0.277 346 G C 1.048 175.927 174.900 -0.035 0.000 1.008 346 G CA 1.336 46.417 45.100 -0.031 0.000 0.774 346 G HN 0.449 nan 8.290 nan 0.000 0.511 347 K N -1.573 118.798 120.400 -0.049 0.000 2.424 347 K HA 0.318 4.634 4.320 -0.006 0.000 0.200 347 K C 0.763 177.286 176.600 -0.129 0.000 1.279 347 K CA 0.632 56.885 56.287 -0.056 0.000 0.918 347 K CB 0.676 33.157 32.500 -0.032 0.000 1.287 347 K HN 0.330 nan 8.250 nan 0.000 0.502 348 V N 3.011 122.809 119.914 -0.194 0.000 2.417 348 V HA 0.361 4.478 4.120 -0.006 0.000 0.291 348 V C -0.740 175.244 176.094 -0.184 0.000 1.024 348 V CA -1.019 61.071 62.300 -0.349 0.000 0.861 348 V CB 1.714 33.232 31.823 -0.508 0.000 0.985 348 V HN 0.028 nan 8.190 nan 0.000 0.436 349 L N 6.783 127.929 121.223 -0.129 0.000 2.296 349 L HA 0.676 5.012 4.340 -0.006 0.000 0.286 349 L C -0.555 176.293 176.870 -0.036 0.000 1.023 349 L CA 0.208 55.036 54.840 -0.020 0.000 0.812 349 L CB 1.132 43.259 42.059 0.113 0.000 1.223 349 L HN 0.539 nan 8.230 nan 0.000 0.421 350 I N 6.893 127.450 120.570 -0.022 0.000 2.474 350 I HA 0.611 4.777 4.170 -0.006 0.000 0.294 350 I C -0.198 175.921 176.117 0.005 0.000 1.005 350 I CA -0.520 60.774 61.300 -0.010 0.000 1.113 350 I CB 1.761 39.754 38.000 -0.011 0.000 1.289 350 I HN 0.645 nan 8.210 nan 0.000 0.436 351 M N 3.708 123.305 119.600 -0.004 0.000 2.603 351 M HA 0.327 4.804 4.480 -0.006 0.000 0.275 351 M C -0.331 175.960 176.300 -0.015 0.000 1.226 351 M CA -0.568 54.725 55.300 -0.012 0.000 0.870 351 M CB 1.597 34.156 32.600 -0.068 0.000 1.716 351 M HN 0.661 nan 8.290 nan 0.000 0.482 352 H N 1.595 120.597 119.070 -0.112 0.000 2.326 352 H HA 0.235 4.787 4.556 -0.006 0.000 0.301 352 H C 1.354 176.590 175.328 -0.152 0.000 1.081 352 H CA 3.357 59.319 56.048 -0.144 0.000 1.334 352 H CB 0.156 29.772 29.762 -0.243 0.000 1.385 352 H HN 0.854 nan 8.280 nan 0.000 0.504 353 G N -1.744 106.883 108.800 -0.287 0.000 2.726 353 G HA2 0.460 4.416 3.960 -0.006 0.000 0.221 353 G HA3 0.460 4.416 3.960 -0.006 0.000 0.221 353 G C 0.540 175.381 174.900 -0.097 0.000 1.327 353 G CA 0.403 45.286 45.100 -0.363 0.000 0.884 353 G HN 0.795 nan 8.290 nan 0.000 0.581 354 G N -1.290 107.403 108.800 -0.177 0.000 2.498 354 G HA2 0.363 4.320 3.960 -0.006 0.000 0.181 354 G HA3 0.363 4.320 3.960 -0.006 0.000 0.181 354 G C -0.803 173.604 174.900 -0.821 0.000 1.169 354 G CA -0.425 44.520 45.100 -0.259 0.000 0.992 354 G HN 0.336 nan 8.290 nan 0.000 0.490 355 L N -0.641 119.731 121.223 -1.417 0.000 2.970 355 L HA 0.723 5.060 4.340 -0.006 0.000 0.214 355 L C -0.213 175.896 176.870 -1.268 0.000 1.317 355 L CA -0.758 53.097 54.840 -1.641 0.000 1.187 355 L CB 0.478 41.574 42.059 -1.605 0.000 2.155 355 L HN 0.381 nan 8.230 nan 0.000 0.554 356 F N -1.499 118.175 119.950 -0.460 0.000 2.541 356 F HA 0.200 4.723 4.527 -0.007 0.000 0.331 356 F C 1.094 176.860 175.800 -0.058 0.000 1.057 356 F CA -0.550 57.341 58.000 -0.182 0.000 0.975 356 F CB 1.593 40.519 39.000 -0.124 0.000 1.246 356 F HN 0.363 nan 8.300 nan 0.000 0.484 357 S N -1.230 114.588 115.700 0.196 0.000 2.593 357 S HA 0.180 4.646 4.470 -0.006 0.000 0.217 357 S C -0.222 174.454 174.600 0.127 0.000 0.966 357 S CA 0.011 58.295 58.200 0.141 0.000 0.914 357 S CB -0.754 62.516 63.200 0.116 0.000 0.776 357 S HN 0.634 nan 8.310 nan 0.000 0.523 358 E N 0.976 121.262 120.200 0.143 0.000 2.317 358 E HA 0.547 4.893 4.350 -0.006 0.000 0.270 358 E C -1.571 175.096 176.600 0.111 0.000 0.885 358 E CA -0.940 55.519 56.400 0.098 0.000 0.760 358 E CB 0.689 30.425 29.700 0.061 0.000 1.227 358 E HN -0.009 nan 8.360 nan 0.000 0.434 359 D N 0.573 121.027 120.400 0.089 0.000 2.357 359 D HA 0.384 5.020 4.640 -0.006 0.000 0.242 359 D C 1.138 177.472 176.300 0.056 0.000 1.153 359 D CA 1.094 55.150 54.000 0.094 0.000 0.918 359 D CB 1.086 41.932 40.800 0.076 0.000 1.181 359 D HN 0.728 nan 8.370 nan 0.000 0.435 360 G N -0.210 108.629 108.800 0.064 0.000 2.141 360 G HA2 -0.236 3.720 3.960 -0.006 0.000 0.242 360 G HA3 -0.236 3.720 3.960 -0.006 0.000 0.242 360 G C 0.241 175.122 174.900 -0.031 0.000 0.982 360 G CA 0.105 45.212 45.100 0.012 0.000 0.662 360 G HN 0.456 nan 8.290 nan 0.000 0.527 361 V N 2.002 121.893 119.914 -0.037 0.000 2.637 361 V HA 0.542 4.658 4.120 -0.006 0.000 0.296 361 V C 1.213 177.259 176.094 -0.080 0.000 1.046 361 V CA 0.735 62.924 62.300 -0.184 0.000 1.066 361 V CB 1.068 32.480 31.823 -0.685 0.000 0.968 361 V HN 0.804 nan 8.190 nan 0.000 0.483 362 T N 2.154 116.637 114.554 -0.118 0.000 2.949 362 T HA 0.564 4.910 4.350 -0.006 0.000 0.287 362 T C 0.978 175.646 174.700 -0.053 0.000 1.034 362 T CA -0.822 61.205 62.100 -0.121 0.000 1.018 362 T CB 1.278 70.081 68.868 -0.108 0.000 1.135 362 T HN 0.255 nan 8.240 nan 0.000 0.532 363 L N 0.072 121.261 121.223 -0.056 0.000 2.083 363 L HA -0.038 4.299 4.340 -0.006 0.000 0.209 363 L C 2.487 179.360 176.870 0.005 0.000 1.083 363 L CA 1.628 56.475 54.840 0.012 0.000 0.752 363 L CB -0.603 41.450 42.059 -0.011 0.000 0.899 363 L HN 0.804 nan 8.230 nan 0.000 0.433 364 D N 0.015 120.402 120.400 -0.022 0.000 2.117 364 D HA -0.211 4.426 4.640 -0.006 0.000 0.197 364 D C 1.751 178.042 176.300 -0.015 0.000 0.987 364 D CA 1.166 55.157 54.000 -0.015 0.000 0.829 364 D CB 0.103 40.889 40.800 -0.022 0.000 0.961 364 D HN 0.211 nan 8.370 nan 0.000 0.460 365 D N -0.197 120.181 120.400 -0.037 0.000 2.123 365 D HA -0.143 4.493 4.640 -0.006 0.000 0.196 365 D C 2.256 178.541 176.300 -0.025 0.000 0.992 365 D CA 0.721 54.690 54.000 -0.052 0.000 0.833 365 D CB -0.239 40.490 40.800 -0.118 0.000 0.954 365 D HN 0.391 nan 8.370 nan 0.000 0.455 366 I N 0.415 120.987 120.570 0.003 0.000 2.179 366 I HA -0.231 3.936 4.170 -0.006 0.000 0.242 366 I C 2.610 178.764 176.117 0.063 0.000 1.088 366 I CA 0.789 62.127 61.300 0.064 0.000 1.357 366 I CB -0.299 37.784 38.000 0.139 0.000 1.051 366 I HN -0.095 nan 8.210 nan 0.000 0.409 367 R N 1.502 122.033 120.500 0.051 0.000 2.139 367 R HA -0.192 4.144 4.340 -0.006 0.000 0.243 367 R C 1.995 178.323 176.300 0.047 0.000 1.145 367 R CA 1.602 57.732 56.100 0.049 0.000 0.976 367 R CB -0.004 30.317 30.300 0.035 0.000 0.866 367 R HN 0.313 nan 8.270 nan 0.000 0.449 368 K N -0.325 120.095 120.400 0.033 0.000 2.400 368 K HA 0.128 4.444 4.320 -0.006 0.000 0.194 368 K C 0.142 176.761 176.600 0.032 0.000 1.033 368 K CA -0.065 56.240 56.287 0.029 0.000 1.021 368 K CB 0.294 32.802 32.500 0.014 0.000 0.808 368 K HN 0.155 nan 8.250 nan 0.000 0.505 369 I N 3.017 123.609 120.570 0.036 0.000 2.821 369 I HA -0.125 4.041 4.170 -0.006 0.000 0.294 369 I C 0.774 176.913 176.117 0.036 0.000 1.210 369 I CA 0.443 61.765 61.300 0.037 0.000 1.430 369 I CB 0.139 38.171 38.000 0.054 0.000 1.356 369 I HN 0.208 nan 8.210 nan 0.000 0.563 370 E N 8.590 128.801 120.200 0.018 0.000 1.996 370 E HA 0.101 4.447 4.350 -0.006 0.000 0.280 370 E C 0.730 177.304 176.600 -0.043 0.000 1.092 370 E CA -0.613 55.785 56.400 -0.003 0.000 0.862 370 E CB 0.574 30.270 29.700 -0.006 0.000 1.066 370 E HN 0.695 nan 8.360 nan 0.000 0.396 371 R N 3.485 123.943 120.500 -0.071 0.000 2.312 371 R HA 0.037 4.373 4.340 -0.006 0.000 0.205 371 R C 0.128 176.296 176.300 -0.220 0.000 0.904 371 R CA -0.161 55.889 56.100 -0.083 0.000 1.052 371 R CB -0.173 30.118 30.300 -0.014 0.000 1.014 371 R HN 0.247 nan 8.270 nan 0.000 0.503 372 N N 2.913 121.354 118.700 -0.432 0.000 2.819 372 N HA 0.005 4.741 4.740 -0.006 0.000 0.284 372 N C -0.890 174.401 175.510 -0.365 0.000 1.196 372 N CA -0.243 52.385 53.050 -0.703 0.000 1.114 372 N CB 0.207 37.776 38.487 -1.531 0.000 1.437 372 N HN 0.473 nan 8.380 nan 0.000 0.518 373 R N -1.108 119.269 120.500 -0.205 0.000 2.774 373 R HA 0.252 4.588 4.340 -0.006 0.000 0.279 373 R C -1.275 175.014 176.300 -0.019 0.000 1.022 373 R CA -0.973 55.074 56.100 -0.088 0.000 0.855 373 R CB 0.407 30.672 30.300 -0.060 0.000 1.279 373 R HN -0.047 nan 8.270 nan 0.000 0.485 374 Q N 1.429 121.243 119.800 0.024 0.000 2.314 374 Q HA 0.305 4.641 4.340 -0.006 0.000 0.258 374 Q C -2.080 173.959 176.000 0.064 0.000 0.954 374 Q CA -1.761 54.083 55.803 0.067 0.000 0.890 374 Q CB 0.722 29.512 28.738 0.087 0.000 1.210 374 Q HN 0.387 nan 8.270 nan 0.000 0.410 375 P HA 0.124 nan 4.420 nan 0.000 0.269 375 P C -2.279 175.069 177.300 0.080 0.000 1.209 375 P CA -0.946 62.213 63.100 0.098 0.000 0.776 375 P CB -0.329 31.470 31.700 0.164 0.000 0.876 376 P HA 0.095 nan 4.420 nan 0.000 0.273 376 P C 0.266 177.579 177.300 0.022 0.000 1.250 376 P CA -0.034 63.089 63.100 0.039 0.000 0.793 376 P CB 0.623 32.343 31.700 0.035 0.000 1.011 377 D N -1.294 119.102 120.400 -0.006 0.000 2.263 377 D HA -0.043 4.593 4.640 -0.006 0.000 0.208 377 D C 0.761 177.034 176.300 -0.045 0.000 0.971 377 D CA 1.197 55.168 54.000 -0.048 0.000 0.867 377 D CB 0.064 40.841 40.800 -0.039 0.000 0.929 377 D HN 0.470 nan 8.370 nan 0.000 0.492 378 S N -2.482 113.217 115.700 -0.001 0.000 2.588 378 S HA 0.653 5.119 4.470 -0.006 0.000 0.269 378 S C -0.091 174.540 174.600 0.050 0.000 1.157 378 S CA -0.139 58.073 58.200 0.019 0.000 0.824 378 S CB 1.661 64.869 63.200 0.014 0.000 1.126 378 S HN 0.426 nan 8.310 nan 0.000 0.464 379 G N 1.421 110.266 108.800 0.074 0.000 2.592 379 G HA2 0.075 4.032 3.960 -0.006 0.000 0.684 379 G HA3 0.075 4.032 3.960 -0.006 0.000 0.684 379 G C -2.673 172.325 174.900 0.163 0.000 1.291 379 G CA -0.149 45.008 45.100 0.095 0.000 0.891 379 G HN 0.687 nan 8.290 nan 0.000 0.544 380 P HA -0.082 nan 4.420 nan 0.000 0.216 380 P C 2.197 179.695 177.300 0.330 0.000 1.153 380 P CA 2.115 65.432 63.100 0.362 0.000 0.848 380 P CB -0.014 31.751 31.700 0.109 0.000 0.787 381 M N -1.008 118.705 119.600 0.189 0.000 2.117 381 M HA -0.187 4.290 4.480 -0.006 0.000 0.262 381 M C 2.199 178.592 176.300 0.156 0.000 1.065 381 M CA 1.867 57.258 55.300 0.151 0.000 1.114 381 M CB -0.883 31.778 32.600 0.101 0.000 1.361 381 M HN 0.004 nan 8.290 nan 0.000 0.408 382 C N 1.187 120.585 119.300 0.164 0.000 2.432 382 C HA -0.165 4.291 4.460 -0.006 0.000 0.277 382 C C 2.193 177.316 174.990 0.221 0.000 1.249 382 C CA 1.694 60.837 59.018 0.208 0.000 1.725 382 C CB -1.206 26.605 27.740 0.118 0.000 2.028 382 C HN 0.618 nan 8.230 nan 0.000 0.477 383 D N 0.614 121.102 120.400 0.146 0.000 2.117 383 D HA -0.100 4.536 4.640 -0.006 0.000 0.197 383 D C 2.150 178.376 176.300 -0.123 0.000 0.987 383 D CA 1.241 55.259 54.000 0.031 0.000 0.829 383 D CB -0.564 40.223 40.800 -0.022 0.000 0.961 383 D HN 0.529 nan 8.370 nan 0.000 0.460 384 L N 0.262 121.404 121.223 -0.134 0.000 2.042 384 L HA -0.180 4.156 4.340 -0.006 0.000 0.210 384 L C 2.469 179.262 176.870 -0.129 0.000 1.076 384 L CA 0.867 55.595 54.840 -0.187 0.000 0.749 384 L CB -0.296 41.745 42.059 -0.030 0.000 0.893 384 L HN 0.050 nan 8.230 nan 0.000 0.432 385 L N -3.001 118.185 121.223 -0.062 0.000 2.240 385 L HA -0.126 4.211 4.340 -0.006 0.000 0.211 385 L C 1.690 178.295 176.870 -0.441 0.000 1.106 385 L CA 1.031 55.750 54.840 -0.201 0.000 0.793 385 L CB -0.248 41.692 42.059 -0.199 0.000 0.927 385 L HN 0.335 nan 8.230 nan 0.000 0.446 386 W N -0.953 120.230 121.300 -0.195 0.000 2.773 386 W HA 0.150 4.807 4.660 -0.005 0.000 0.297 386 W C 1.492 178.061 176.519 0.083 0.000 1.050 386 W CA -0.176 57.103 57.345 -0.110 0.000 1.467 386 W CB 0.448 29.926 29.460 0.029 0.000 0.977 386 W HN -0.093 nan 8.180 nan 0.000 0.573 387 S N 0.755 116.592 115.700 0.229 0.000 2.632 387 S HA 0.363 4.829 4.470 -0.006 0.000 0.267 387 S C -0.340 174.487 174.600 0.377 0.000 1.276 387 S CA -0.294 58.085 58.200 0.298 0.000 0.998 387 S CB 1.403 64.731 63.200 0.213 0.000 0.953 387 S HN -0.025 nan 8.310 nan 0.000 0.547 388 D N 1.865 122.435 120.400 0.284 0.000 2.738 388 D HA 0.467 5.103 4.640 -0.006 0.000 0.237 388 D C -2.730 173.274 176.300 -0.493 0.000 1.123 388 D CA -1.316 52.700 54.000 0.027 0.000 0.856 388 D CB 2.106 42.893 40.800 -0.022 0.000 1.552 388 D HN 0.396 nan 8.370 nan 0.000 0.480 389 P HA 0.075 nan 4.420 nan 0.000 0.272 389 P C -0.980 176.024 177.300 -0.492 0.000 1.223 389 P CA -0.147 62.211 63.100 -1.238 0.000 0.784 389 P CB 1.031 32.112 31.700 -1.032 0.000 0.923 390 Q N 1.949 121.601 119.800 -0.247 0.000 2.451 390 Q HA 0.518 4.854 4.340 -0.006 0.000 0.281 390 Q C -2.404 173.619 176.000 0.038 0.000 1.099 390 Q CA -2.119 53.626 55.803 -0.096 0.000 0.806 390 Q CB 1.614 30.306 28.738 -0.076 0.000 1.419 390 Q HN 0.112 nan 8.270 nan 0.000 0.427 391 P HA -0.158 nan 4.420 nan 0.000 0.220 391 P C -0.111 177.186 177.300 -0.006 0.000 1.152 391 P CA 1.151 64.268 63.100 0.029 0.000 0.812 391 P CB 0.211 31.908 31.700 -0.007 0.000 0.792 392 Q N 0.557 120.345 119.800 -0.020 0.000 2.260 392 Q HA 0.154 4.491 4.340 -0.006 0.000 0.242 392 Q C -0.292 175.686 176.000 -0.037 0.000 0.932 392 Q CA -0.504 55.283 55.803 -0.027 0.000 0.891 392 Q CB 0.406 29.133 28.738 -0.018 0.000 1.222 392 Q HN -0.057 nan 8.270 nan 0.000 0.453 393 N N 0.363 119.043 118.700 -0.034 0.000 2.441 393 N HA 0.386 5.123 4.740 -0.006 0.000 0.251 393 N C 0.478 175.987 175.510 -0.003 0.000 1.242 393 N CA 1.556 54.588 53.050 -0.029 0.000 0.898 393 N CB 0.639 39.115 38.487 -0.018 0.000 1.100 393 N HN 0.909 nan 8.380 nan 0.000 0.443 394 G N 0.891 109.701 108.800 0.017 0.000 2.341 394 G HA2 -0.088 3.869 3.960 -0.006 0.000 0.196 394 G HA3 -0.088 3.869 3.960 -0.006 0.000 0.196 394 G C -1.202 173.738 174.900 0.066 0.000 1.231 394 G CA -0.809 44.314 45.100 0.038 0.000 1.155 394 G HN 0.609 nan 8.290 nan 0.000 0.529 395 R N -0.625 119.915 120.500 0.066 0.000 2.626 395 R HA 0.700 5.036 4.340 -0.006 0.000 0.274 395 R C -1.136 175.200 176.300 0.060 0.000 1.031 395 R CA -0.607 55.545 56.100 0.088 0.000 0.898 395 R CB 2.191 32.556 30.300 0.107 0.000 1.222 395 R HN 0.623 nan 8.270 nan 0.000 0.455 396 S N 1.603 117.338 115.700 0.058 0.000 2.568 396 S HA 0.493 4.959 4.470 -0.006 0.000 0.293 396 S C 0.002 174.630 174.600 0.046 0.000 1.089 396 S CA -0.795 57.428 58.200 0.040 0.000 0.945 396 S CB 1.518 64.731 63.200 0.023 0.000 1.077 396 S HN 0.406 nan 8.310 nan 0.000 0.485 397 I N 2.416 123.006 120.570 0.034 0.000 2.752 397 I HA -0.022 4.145 4.170 -0.006 0.000 0.289 397 I C 1.015 177.152 176.117 0.032 0.000 1.197 397 I CA 0.285 61.604 61.300 0.031 0.000 1.432 397 I CB 0.533 38.545 38.000 0.019 0.000 1.359 397 I HN 0.566 nan 8.210 nan 0.000 0.571 398 S N 5.696 121.421 115.700 0.042 0.000 2.549 398 S HA 0.042 4.508 4.470 -0.006 0.000 0.286 398 S C 1.170 175.791 174.600 0.035 0.000 1.314 398 S CA -0.386 57.846 58.200 0.052 0.000 1.062 398 S CB 0.536 63.787 63.200 0.085 0.000 0.865 398 S HN 0.601 nan 8.310 nan 0.000 0.498 399 K N 3.429 123.849 120.400 0.034 0.000 2.442 399 K HA -0.012 4.305 4.320 -0.006 0.000 0.198 399 K C 1.719 178.346 176.600 0.045 0.000 1.042 399 K CA 0.828 57.132 56.287 0.028 0.000 0.958 399 K CB -0.032 32.479 32.500 0.018 0.000 0.766 399 K HN 0.567 nan 8.250 nan 0.000 0.474 400 R N 0.032 120.576 120.500 0.073 0.000 2.299 400 R HA 0.034 4.370 4.340 -0.006 0.000 0.197 400 R C 1.138 177.439 176.300 0.001 0.000 0.971 400 R CA 0.600 56.762 56.100 0.102 0.000 1.030 400 R CB 0.139 30.593 30.300 0.256 0.000 0.932 400 R HN 0.395 nan 8.270 nan 0.000 0.477 401 G N 1.001 109.786 108.800 -0.024 0.000 2.179 401 G HA2 -0.262 3.694 3.960 -0.006 0.000 0.260 401 G HA3 -0.262 3.694 3.960 -0.006 0.000 0.260 401 G C -0.095 174.716 174.900 -0.148 0.000 0.977 401 G CA 0.265 45.321 45.100 -0.072 0.000 0.641 401 G HN 0.334 nan 8.290 nan 0.000 0.533 402 V N -1.666 118.133 119.914 -0.192 0.000 2.971 402 V HA 0.845 4.961 4.120 -0.006 0.000 0.309 402 V C 0.639 176.672 176.094 -0.101 0.000 1.130 402 V CA 1.034 63.173 62.300 -0.268 0.000 0.964 402 V CB 1.431 32.826 31.823 -0.713 0.000 1.029 402 V HN 2.266 nan 8.190 nan 0.000 0.427 403 S N 2.562 118.238 115.700 -0.040 0.000 3.368 403 S HA -0.190 4.277 4.470 -0.006 0.000 0.632 403 S C 0.150 174.799 174.600 0.083 0.000 2.690 403 S CA 1.369 59.605 58.200 0.060 0.000 3.124 403 S CB -1.432 61.860 63.200 0.152 0.000 0.317 403 S HN 2.825 nan 8.310 nan 0.000 1.617 404 C N 0.550 119.929 119.300 0.133 0.000 3.323 404 C HA 0.864 5.321 4.460 -0.006 0.000 0.324 404 C C -0.906 174.187 174.990 0.172 0.000 1.428 404 C CA -0.745 58.352 59.018 0.131 0.000 1.368 404 C CB 0.957 28.775 27.740 0.130 0.000 1.731 404 C HN 0.976 nan 8.230 nan 0.000 0.455 405 Q N 0.737 120.609 119.800 0.121 0.000 2.230 405 Q HA 0.682 5.019 4.340 -0.006 0.000 0.253 405 Q C -1.081 174.996 176.000 0.128 0.000 0.919 405 Q CA -0.114 55.729 55.803 0.067 0.000 0.908 405 Q CB 1.659 30.389 28.738 -0.013 0.000 1.245 405 Q HN 0.708 nan 8.270 nan 0.000 0.437 406 F N -1.288 118.702 119.950 0.066 0.000 2.520 406 F HA 0.833 5.356 4.527 -0.006 0.000 0.322 406 F C 0.130 176.000 175.800 0.117 0.000 1.103 406 F CA -1.076 56.968 58.000 0.074 0.000 0.926 406 F CB 0.950 39.984 39.000 0.057 0.000 1.154 406 F HN 0.511 nan 8.300 nan 0.000 0.453 407 G N 1.745 110.613 108.800 0.114 0.000 2.535 407 G HA2 0.526 4.483 3.960 -0.006 0.000 0.303 407 G HA3 0.526 4.483 3.960 -0.006 0.000 0.303 407 G C -2.360 172.318 174.900 -0.369 0.000 1.237 407 G CA -2.053 42.986 45.100 -0.101 0.000 0.986 407 G HN 0.443 nan 8.290 nan 0.000 0.494 408 P HA -0.052 nan 4.420 nan 0.000 0.220 408 P C 1.180 178.361 177.300 -0.200 0.000 1.148 408 P CA 1.365 64.017 63.100 -0.747 0.000 0.803 408 P CB 0.132 31.583 31.700 -0.415 0.000 0.782 409 D N -0.652 119.690 120.400 -0.098 0.000 2.178 409 D HA -0.102 4.535 4.640 -0.006 0.000 0.202 409 D C 1.808 178.146 176.300 0.064 0.000 0.974 409 D CA 0.853 54.853 54.000 -0.001 0.000 0.841 409 D CB -1.349 39.456 40.800 0.008 0.000 0.953 409 D HN 0.040 nan 8.370 nan 0.000 0.478 410 V N 0.916 120.888 119.914 0.097 0.000 2.358 410 V HA -0.213 3.904 4.120 -0.006 0.000 0.246 410 V C 2.597 178.815 176.094 0.207 0.000 1.047 410 V CA 2.152 64.552 62.300 0.167 0.000 1.035 410 V CB -0.857 31.106 31.823 0.234 0.000 0.658 410 V HN 0.287 nan 8.190 nan 0.000 0.452 411 T N -0.436 114.267 114.554 0.249 0.000 2.708 411 T HA -0.249 4.097 4.350 -0.006 0.000 0.266 411 T C 1.951 176.810 174.700 0.266 0.000 1.037 411 T CA 1.865 64.149 62.100 0.307 0.000 1.146 411 T CB -0.204 68.965 68.868 0.502 0.000 0.865 411 T HN 0.421 nan 8.240 nan 0.000 0.435 412 K N 1.069 121.576 120.400 0.179 0.000 2.032 412 K HA -0.088 4.228 4.320 -0.006 0.000 0.209 412 K C 2.503 179.185 176.600 0.137 0.000 1.048 412 K CA 1.348 57.720 56.287 0.143 0.000 0.927 412 K CB -0.360 32.193 32.500 0.087 0.000 0.712 412 K HN 0.279 nan 8.250 nan 0.000 0.441 413 A N 0.548 123.450 122.820 0.136 0.000 1.902 413 A HA -0.172 4.144 4.320 -0.006 0.000 0.217 413 A C 2.025 179.690 177.584 0.135 0.000 1.181 413 A CA 1.460 53.566 52.037 0.115 0.000 0.623 413 A CB -0.822 18.245 19.000 0.111 0.000 0.818 413 A HN 0.534 nan 8.150 nan 0.000 0.443 414 F N 0.637 120.625 119.950 0.063 0.000 2.075 414 F HA -0.140 4.382 4.527 -0.007 0.000 0.297 414 F C 1.933 177.767 175.800 0.058 0.000 1.113 414 F CA 1.835 59.873 58.000 0.064 0.000 1.218 414 F CB -0.276 38.774 39.000 0.083 0.000 0.984 414 F HN 0.142 nan 8.300 nan 0.000 0.472 415 L N 0.085 121.421 121.223 0.189 0.000 2.042 415 L HA -0.233 4.104 4.340 -0.006 0.000 0.210 415 L C 2.386 179.243 176.870 -0.021 0.000 1.076 415 L CA 1.823 56.715 54.840 0.085 0.000 0.749 415 L CB -0.854 41.314 42.059 0.181 0.000 0.893 415 L HN 0.214 nan 8.230 nan 0.000 0.432 416 E N -0.126 120.077 120.200 0.005 0.000 2.047 416 E HA -0.266 4.081 4.350 -0.006 0.000 0.191 416 E C 2.128 178.690 176.600 -0.063 0.000 0.987 416 E CA 1.239 57.631 56.400 -0.013 0.000 0.799 416 E CB -0.038 29.670 29.700 0.012 0.000 0.752 416 E HN 0.437 nan 8.360 nan 0.000 0.449 417 E N 0.621 120.760 120.200 -0.101 0.000 2.110 417 E HA -0.157 4.190 4.350 -0.006 0.000 0.193 417 E C 1.350 177.841 176.600 -0.183 0.000 0.988 417 E CA 0.870 57.191 56.400 -0.132 0.000 0.804 417 E CB 0.168 29.779 29.700 -0.149 0.000 0.745 417 E HN 0.133 nan 8.360 nan 0.000 0.458 418 N N 0.842 119.372 118.700 -0.284 0.000 2.336 418 N HA -0.030 4.706 4.740 -0.006 0.000 0.189 418 N C -0.259 175.156 175.510 -0.159 0.000 1.113 418 N CA 0.104 52.983 53.050 -0.285 0.000 0.858 418 N CB 0.262 38.431 38.487 -0.530 0.000 0.970 418 N HN 0.203 nan 8.380 nan 0.000 0.471 419 N N 0.809 119.444 118.700 -0.109 0.000 2.727 419 N HA -0.178 4.559 4.740 -0.006 0.000 0.249 419 N C -0.987 174.501 175.510 -0.037 0.000 1.048 419 N CA 0.491 53.508 53.050 -0.055 0.000 0.714 419 N CB -1.024 37.435 38.487 -0.046 0.000 0.959 419 N HN 0.306 nan 8.380 nan 0.000 0.544 420 L N -0.294 120.910 121.223 -0.031 0.000 2.334 420 L HA 0.338 4.674 4.340 -0.006 0.000 0.270 420 L C 1.364 178.266 176.870 0.053 0.000 1.018 420 L CA -0.985 53.857 54.840 0.003 0.000 0.811 420 L CB 1.025 43.096 42.059 0.021 0.000 1.271 420 L HN -0.120 nan 8.230 nan 0.000 0.443 421 D N -0.167 120.273 120.400 0.066 0.000 2.144 421 D HA 0.015 4.652 4.640 -0.006 0.000 0.207 421 D C -0.491 175.987 176.300 0.296 0.000 0.970 421 D CA 1.677 55.779 54.000 0.170 0.000 0.853 421 D CB 0.271 41.200 40.800 0.215 0.000 1.007 421 D HN 0.444 nan 8.370 nan 0.000 0.469 422 Y N -1.184 119.172 120.300 0.094 0.000 2.750 422 Y HA 0.468 5.015 4.550 -0.005 0.000 0.335 422 Y C -1.250 174.722 175.900 0.120 0.000 1.252 422 Y CA -1.833 56.337 58.100 0.116 0.000 1.064 422 Y CB 0.612 39.133 38.460 0.101 0.000 1.321 422 Y HN -0.136 nan 8.280 nan 0.000 0.451 423 I N 0.478 121.207 120.570 0.265 0.000 2.797 423 I HA 0.812 4.979 4.170 -0.006 0.000 0.307 423 I C -1.358 174.882 176.117 0.206 0.000 1.033 423 I CA -1.252 60.113 61.300 0.109 0.000 1.071 423 I CB 2.348 40.409 38.000 0.102 0.000 1.255 423 I HN 0.636 nan 8.210 nan 0.000 0.445 424 I N 3.813 124.440 120.570 0.096 0.000 2.465 424 I HA 0.530 4.696 4.170 -0.006 0.000 0.291 424 I C -0.569 175.595 176.117 0.078 0.000 1.014 424 I CA -0.594 60.792 61.300 0.144 0.000 1.093 424 I CB 1.904 39.975 38.000 0.119 0.000 1.267 424 I HN 0.749 nan 8.210 nan 0.000 0.431 425 R N 3.492 124.041 120.500 0.082 0.000 2.831 425 R HA 0.809 5.146 4.340 -0.006 0.000 0.266 425 R C -1.024 175.288 176.300 0.021 0.000 1.051 425 R CA -0.745 55.369 56.100 0.022 0.000 0.943 425 R CB 1.111 31.416 30.300 0.008 0.000 1.228 425 R HN 0.409 nan 8.270 nan 0.000 0.467 426 S N -1.771 113.887 115.700 -0.070 0.000 4.333 426 S HA 0.282 4.749 4.470 -0.006 0.000 0.203 426 S C -0.282 174.278 174.600 -0.068 0.000 1.107 426 S CA 0.362 58.547 58.200 -0.025 0.000 1.753 426 S CB -0.224 62.981 63.200 0.009 0.000 1.009 426 S HN 1.014 nan 8.310 nan 0.000 0.779 427 H N 0.698 119.596 119.070 -0.286 0.000 4.456 427 H HA -0.141 4.411 4.556 -0.006 0.000 0.114 427 H C -0.491 174.801 175.328 -0.060 0.000 0.650 427 H CA 1.768 57.615 56.048 -0.334 0.000 1.225 427 H CB -0.996 28.354 29.762 -0.687 0.000 0.616 427 H HN 0.470 nan 8.280 nan 0.000 0.613 428 E N 0.539 120.654 120.200 -0.141 0.000 2.224 428 E HA 0.471 4.817 4.350 -0.006 0.000 0.265 428 E C -0.639 175.552 176.600 -0.681 0.000 0.878 428 E CA -0.408 55.786 56.400 -0.343 0.000 0.759 428 E CB 3.024 32.554 29.700 -0.283 0.000 1.164 428 E HN 0.174 nan 8.360 nan 0.000 0.414 429 V N 3.875 123.156 119.914 -1.054 0.000 2.673 429 V HA 0.038 4.154 4.120 -0.006 0.000 0.303 429 V C -0.715 174.889 176.094 -0.816 0.000 1.046 429 V CA 0.521 61.821 62.300 -1.667 0.000 1.126 429 V CB 0.328 31.532 31.823 -1.033 0.000 0.934 429 V HN 0.510 nan 8.190 nan 0.000 0.487 430 K N 5.503 125.504 120.400 -0.665 0.000 2.426 430 K HA 0.560 4.877 4.320 -0.006 0.000 0.254 430 K C 0.754 177.209 176.600 -0.240 0.000 0.936 430 K CA 0.094 56.174 56.287 -0.345 0.000 0.801 430 K CB 1.725 34.071 32.500 -0.257 0.000 1.139 430 K HN 0.742 nan 8.250 nan 0.000 0.424 431 A N 2.513 125.208 122.820 -0.207 0.000 1.927 431 A HA -0.195 4.122 4.320 -0.006 0.000 0.220 431 A C 1.238 178.740 177.584 -0.136 0.000 1.185 431 A CA 1.707 53.654 52.037 -0.149 0.000 0.639 431 A CB -0.084 18.834 19.000 -0.138 0.000 0.820 431 A HN 0.654 nan 8.150 nan 0.000 0.451 432 E N -1.909 118.173 120.200 -0.196 0.000 2.479 432 E HA 0.241 4.587 4.350 -0.006 0.000 0.193 432 E C 1.352 177.904 176.600 -0.080 0.000 1.049 432 E CA 0.708 56.998 56.400 -0.183 0.000 0.870 432 E CB 0.085 29.563 29.700 -0.371 0.000 0.944 432 E HN 0.815 nan 8.360 nan 0.000 0.492 433 G N 1.170 109.935 108.800 -0.058 0.000 2.225 433 G HA2 -0.307 3.650 3.960 -0.006 0.000 0.254 433 G HA3 -0.307 3.650 3.960 -0.006 0.000 0.254 433 G C 0.081 175.101 174.900 0.200 0.000 0.988 433 G CA 0.785 45.939 45.100 0.090 0.000 0.625 433 G HN 0.333 nan 8.290 nan 0.000 0.527 434 Y N -1.283 118.944 120.300 -0.122 0.000 2.689 434 Y HA 0.843 5.390 4.550 -0.006 0.000 0.333 434 Y C -0.829 174.916 175.900 -0.257 0.000 1.208 434 Y CA -1.393 56.601 58.100 -0.176 0.000 1.055 434 Y CB 0.881 39.131 38.460 -0.349 0.000 1.304 434 Y HN 0.370 nan 8.280 nan 0.000 0.455 435 E N 0.831 120.874 120.200 -0.263 0.000 2.352 435 E HA 0.655 5.001 4.350 -0.006 0.000 0.280 435 E C -2.327 174.202 176.600 -0.118 0.000 0.930 435 E CA -0.965 55.247 56.400 -0.314 0.000 0.765 435 E CB 2.741 32.289 29.700 -0.254 0.000 1.219 435 E HN 0.671 nan 8.360 nan 0.000 0.434 436 V N 2.855 122.698 119.914 -0.117 0.000 2.326 436 V HA 0.706 4.822 4.120 -0.006 0.000 0.281 436 V C 0.099 176.163 176.094 -0.051 0.000 1.015 436 V CA -0.263 62.028 62.300 -0.015 0.000 0.823 436 V CB 0.617 32.463 31.823 0.038 0.000 1.009 436 V HN 0.765 nan 8.190 nan 0.000 0.436 437 A N 2.658 125.434 122.820 -0.073 0.000 2.263 437 A HA 0.760 5.076 4.320 -0.006 0.000 0.318 437 A C 0.512 178.119 177.584 0.038 0.000 1.111 437 A CA -0.537 51.443 52.037 -0.095 0.000 0.901 437 A CB 0.215 19.034 19.000 -0.302 0.000 1.280 437 A HN 1.085 nan 8.150 nan 0.000 0.503 438 H N -1.162 117.909 119.070 0.001 0.000 2.770 438 H HA -0.189 4.363 4.556 -0.006 0.000 0.309 438 H C 1.197 176.550 175.328 0.041 0.000 1.206 438 H CA 0.780 56.848 56.048 0.033 0.000 1.147 438 H CB -1.551 28.258 29.762 0.078 0.000 1.422 438 H HN 2.073 nan 8.280 nan 0.000 0.420 439 G N -0.985 107.892 108.800 0.129 0.000 2.225 439 G HA2 -0.133 3.823 3.960 -0.006 0.000 0.267 439 G HA3 -0.133 3.823 3.960 -0.006 0.000 0.267 439 G C 1.144 176.082 174.900 0.063 0.000 1.024 439 G CA 1.333 46.477 45.100 0.074 0.000 0.784 439 G HN 1.640 nan 8.290 nan 0.000 0.507 440 G N -1.804 107.031 108.800 0.060 0.000 2.278 440 G HA2 -0.213 3.743 3.960 -0.006 0.000 0.210 440 G HA3 -0.213 3.743 3.960 -0.006 0.000 0.210 440 G C 1.226 176.154 174.900 0.047 0.000 1.000 440 G CA 0.783 45.896 45.100 0.021 0.000 0.635 440 G HN 0.680 nan 8.290 nan 0.000 0.495 441 R N -0.173 120.417 120.500 0.150 0.000 2.161 441 R HA 0.232 4.568 4.340 -0.006 0.000 0.213 441 R C 0.845 177.315 176.300 0.284 0.000 1.055 441 R CA 1.004 57.251 56.100 0.245 0.000 0.996 441 R CB -0.601 29.869 30.300 0.283 0.000 0.901 441 R HN 0.604 nan 8.270 nan 0.000 0.456 442 C N 1.910 121.320 119.300 0.183 0.000 2.437 442 C HA 0.500 4.956 4.460 -0.006 0.000 0.307 442 C C -0.277 174.755 174.990 0.070 0.000 1.093 442 C CA -0.688 58.399 59.018 0.116 0.000 1.463 442 C CB -0.205 27.476 27.740 -0.098 0.000 1.926 442 C HN 0.007 nan 8.230 nan 0.000 0.420 443 V N 5.798 125.821 119.914 0.182 0.000 2.481 443 V HA 0.509 4.625 4.120 -0.006 0.000 0.286 443 V C 0.621 176.817 176.094 0.170 0.000 1.042 443 V CA 0.109 62.533 62.300 0.206 0.000 0.928 443 V CB 2.032 34.059 31.823 0.341 0.000 0.986 443 V HN 0.859 nan 8.190 nan 0.000 0.462 444 T N 4.206 118.840 114.554 0.134 0.000 2.797 444 T HA 0.560 4.906 4.350 -0.006 0.000 0.279 444 T C -0.678 174.151 174.700 0.214 0.000 0.991 444 T CA -0.318 61.848 62.100 0.111 0.000 0.979 444 T CB 1.701 70.571 68.868 0.003 0.000 0.943 444 T HN 0.496 nan 8.240 nan 0.000 0.444 445 V N 4.548 124.598 119.914 0.227 0.000 2.656 445 V HA 0.817 4.933 4.120 -0.006 0.000 0.307 445 V C -1.860 174.395 176.094 0.269 0.000 1.051 445 V CA -0.921 61.547 62.300 0.279 0.000 0.893 445 V CB 1.534 33.519 31.823 0.269 0.000 0.999 445 V HN 0.834 nan 8.190 nan 0.000 0.426 446 F N 4.382 124.378 119.950 0.078 0.000 2.562 446 F HA 0.566 5.090 4.527 -0.004 0.000 0.319 446 F C 0.500 176.328 175.800 0.047 0.000 1.154 446 F CA -0.123 57.885 58.000 0.014 0.000 0.931 446 F CB 2.583 41.539 39.000 -0.074 0.000 1.198 446 F HN 0.407 nan 8.300 nan 0.000 0.444 447 S N 4.234 119.719 115.700 -0.358 0.000 2.574 447 S HA 0.455 4.922 4.470 -0.006 0.000 0.242 447 S C 0.151 174.715 174.600 -0.060 0.000 0.982 447 S CA 0.077 58.273 58.200 -0.006 0.000 0.977 447 S CB 0.254 63.593 63.200 0.231 0.000 0.814 447 S HN 0.650 nan 8.310 nan 0.000 0.464 448 A N 3.694 126.287 122.820 -0.379 0.000 2.644 448 A HA 0.582 4.898 4.320 -0.006 0.000 0.343 448 A C -2.769 174.874 177.584 0.099 0.000 1.324 448 A CA -1.826 50.150 52.037 -0.101 0.000 0.846 448 A CB 0.381 19.283 19.000 -0.163 0.000 1.128 448 A HN 0.127 nan 8.150 nan 0.000 0.484 449 P HA 0.041 nan 4.420 nan 0.000 0.272 449 P C 0.083 177.488 177.300 0.175 0.000 1.223 449 P CA 0.072 63.191 63.100 0.032 0.000 0.784 449 P CB 0.406 32.053 31.700 -0.088 0.000 0.923 450 N N 0.440 119.234 118.700 0.156 0.000 2.686 450 N HA -0.269 4.467 4.740 -0.006 0.000 0.261 450 N C -0.895 174.764 175.510 0.248 0.000 1.001 450 N CA 0.404 53.556 53.050 0.170 0.000 0.764 450 N CB -1.984 36.584 38.487 0.136 0.000 0.898 450 N HN 0.401 nan 8.380 nan 0.000 0.544 451 Y N 1.057 121.438 120.300 0.137 0.000 2.805 451 Y HA 0.055 4.601 4.550 -0.006 0.000 0.331 451 Y C 1.432 177.392 175.900 0.099 0.000 1.241 451 Y CA 0.403 58.599 58.100 0.160 0.000 1.546 451 Y CB -0.122 38.479 38.460 0.235 0.000 1.248 451 Y HN 0.485 nan 8.280 nan 0.000 0.559 452 C N 5.575 124.771 119.300 -0.172 0.000 4.331 452 C HA -0.258 4.198 4.460 -0.006 0.000 0.293 452 C C 0.743 175.706 174.990 -0.044 0.000 1.436 452 C CA 0.697 59.581 59.018 -0.224 0.000 1.993 452 C CB -2.549 24.912 27.740 -0.465 0.000 1.266 452 C HN 1.030 nan 8.230 nan 0.000 0.795 453 D N -1.790 118.656 120.400 0.076 0.000 3.077 453 D HA -0.225 4.411 4.640 -0.006 0.000 0.217 453 D C 0.997 177.329 176.300 0.054 0.000 1.162 453 D CA 1.973 56.040 54.000 0.112 0.000 0.943 453 D CB -0.904 39.986 40.800 0.149 0.000 1.122 453 D HN 0.889 nan 8.370 nan 0.000 0.413 454 Q N -1.675 118.138 119.800 0.022 0.000 2.254 454 Q HA 0.237 4.573 4.340 -0.006 0.000 0.259 454 Q C 1.813 177.825 176.000 0.019 0.000 0.815 454 Q CA -0.302 55.506 55.803 0.008 0.000 0.961 454 Q CB 0.285 29.009 28.738 -0.024 0.000 1.140 454 Q HN 0.183 nan 8.270 nan 0.000 0.502 455 M N 0.068 119.697 119.600 0.049 0.000 2.419 455 M HA 0.121 4.597 4.480 -0.006 0.000 0.264 455 M C 1.315 177.640 176.300 0.042 0.000 1.082 455 M CA 1.461 56.795 55.300 0.057 0.000 1.119 455 M CB -0.569 32.109 32.600 0.130 0.000 1.398 455 M HN 0.472 nan 8.290 nan 0.000 0.453 456 G N 2.504 111.335 108.800 0.052 0.000 2.175 456 G HA2 -0.276 3.681 3.960 -0.006 0.000 0.265 456 G HA3 -0.276 3.681 3.960 -0.006 0.000 0.265 456 G C 0.171 175.085 174.900 0.024 0.000 0.979 456 G CA 0.633 45.753 45.100 0.033 0.000 0.663 456 G HN 0.640 nan 8.290 nan 0.000 0.533 457 N N 0.286 119.010 118.700 0.040 0.000 2.467 457 N HA 0.302 5.039 4.740 -0.006 0.000 0.262 457 N C 0.207 175.714 175.510 -0.004 0.000 1.234 457 N CA -0.050 53.004 53.050 0.007 0.000 0.952 457 N CB 0.966 39.458 38.487 0.008 0.000 1.158 457 N HN 0.410 nan 8.380 nan 0.000 0.463 458 K N 0.089 120.463 120.400 -0.043 0.000 2.168 458 K HA 0.490 4.807 4.320 -0.006 0.000 0.258 458 K C -0.178 176.339 176.600 -0.139 0.000 1.010 458 K CA -0.642 55.586 56.287 -0.098 0.000 0.929 458 K CB 0.781 33.236 32.500 -0.075 0.000 0.998 458 K HN 0.735 nan 8.250 nan 0.000 0.479 459 A N 0.745 123.327 122.820 -0.396 0.000 2.346 459 A HA 0.669 4.985 4.320 -0.006 0.000 0.313 459 A C -0.612 176.729 177.584 -0.406 0.000 1.140 459 A CA -0.534 51.215 52.037 -0.479 0.000 0.826 459 A CB 1.363 19.747 19.000 -1.027 0.000 1.332 459 A HN 0.728 nan 8.150 nan 0.000 0.457 460 S N -1.071 114.622 115.700 -0.011 0.000 2.671 460 S HA 0.864 5.330 4.470 -0.006 0.000 0.277 460 S C -0.990 173.864 174.600 0.423 0.000 1.165 460 S CA -0.520 57.802 58.200 0.204 0.000 0.822 460 S CB 1.033 64.327 63.200 0.157 0.000 1.150 460 S HN 1.572 nan 8.310 nan 0.000 0.479 461 Y N -1.079 119.412 120.300 0.319 0.000 2.605 461 Y HA 0.862 5.411 4.550 -0.003 0.000 0.343 461 Y C -1.004 174.935 175.900 0.066 0.000 1.036 461 Y CA -1.562 56.634 58.100 0.160 0.000 1.065 461 Y CB 0.862 39.367 38.460 0.075 0.000 1.288 461 Y HN 0.683 nan 8.280 nan 0.000 0.481 462 I N 1.763 122.426 120.570 0.155 0.000 2.441 462 I HA 0.322 4.489 4.170 -0.006 0.000 0.295 462 I C -0.745 175.453 176.117 0.134 0.000 0.994 462 I CA -0.686 60.590 61.300 -0.041 0.000 1.144 462 I CB 1.578 39.502 38.000 -0.127 0.000 1.314 462 I HN 0.709 nan 8.210 nan 0.000 0.445 463 H N 6.147 125.233 119.070 0.026 0.000 2.488 463 H HA 0.578 5.131 4.556 -0.005 0.000 0.322 463 H C -0.928 174.367 175.328 -0.055 0.000 1.078 463 H CA -0.809 55.246 56.048 0.012 0.000 1.260 463 H CB 1.483 31.311 29.762 0.109 0.000 1.425 463 H HN 0.280 nan 8.280 nan 0.000 0.471 464 L N 3.608 124.867 121.223 0.060 0.000 2.342 464 L HA 0.396 4.732 4.340 -0.006 0.000 0.271 464 L C -0.410 176.450 176.870 -0.016 0.000 1.008 464 L CA -0.885 53.964 54.840 0.014 0.000 0.818 464 L CB 1.885 43.947 42.059 0.005 0.000 1.296 464 L HN 0.616 nan 8.230 nan 0.000 0.427 465 Q N 0.752 120.546 119.800 -0.010 0.000 2.423 465 Q HA 0.408 4.745 4.340 -0.006 0.000 0.278 465 Q C 0.441 176.433 176.000 -0.012 0.000 1.097 465 Q CA -0.611 55.177 55.803 -0.025 0.000 0.809 465 Q CB 2.144 30.865 28.738 -0.028 0.000 1.391 465 Q HN 0.697 nan 8.270 nan 0.000 0.428 466 G N 1.095 109.885 108.800 -0.016 0.000 2.432 466 G HA2 -0.275 3.681 3.960 -0.006 0.000 0.219 466 G HA3 -0.275 3.681 3.960 -0.006 0.000 0.219 466 G C 1.238 176.136 174.900 -0.002 0.000 1.135 466 G CA 1.181 46.275 45.100 -0.009 0.000 0.767 466 G HN 0.720 nan 8.290 nan 0.000 0.550 467 S N -1.323 114.376 115.700 -0.002 0.000 2.593 467 S HA 0.175 4.641 4.470 -0.006 0.000 0.217 467 S C 0.263 174.868 174.600 0.008 0.000 0.966 467 S CA 0.538 58.739 58.200 0.002 0.000 0.914 467 S CB 0.411 63.611 63.200 -0.001 0.000 0.776 467 S HN 0.200 nan 8.310 nan 0.000 0.523 468 D N 0.191 120.597 120.400 0.010 0.000 2.296 468 D HA 0.174 4.811 4.640 -0.006 0.000 0.224 468 D C -0.062 176.255 176.300 0.028 0.000 1.324 468 D CA -0.270 53.741 54.000 0.018 0.000 0.940 468 D CB 0.114 40.920 40.800 0.011 0.000 1.492 468 D HN 0.150 nan 8.370 nan 0.000 0.531 469 L N 2.092 123.346 121.223 0.052 0.000 2.627 469 L HA 0.250 4.587 4.340 -0.006 0.000 0.233 469 L C 1.216 178.181 176.870 0.158 0.000 1.144 469 L CA 0.133 55.024 54.840 0.086 0.000 0.892 469 L CB -0.127 41.980 42.059 0.080 0.000 1.039 469 L HN 0.043 nan 8.230 nan 0.000 0.442 470 R N 1.643 122.194 120.500 0.085 0.000 2.537 470 R HA 0.138 4.475 4.340 -0.006 0.000 0.280 470 R C -2.133 174.131 176.300 -0.060 0.000 1.058 470 R CA -1.604 54.504 56.100 0.012 0.000 1.057 470 R CB -0.006 30.274 30.300 -0.033 0.000 0.973 470 R HN -0.106 nan 8.270 nan 0.000 0.438 471 P HA 0.014 nan 4.420 nan 0.000 0.276 471 P C -1.263 175.708 177.300 -0.549 0.000 1.235 471 P CA -0.071 62.801 63.100 -0.380 0.000 0.772 471 P CB 0.813 32.161 31.700 -0.585 0.000 0.871 472 Q N 2.265 121.766 119.800 -0.497 0.000 2.333 472 Q HA 0.468 4.804 4.340 -0.006 0.000 0.265 472 Q C -0.841 174.732 176.000 -0.713 0.000 0.989 472 Q CA -0.451 55.069 55.803 -0.472 0.000 0.842 472 Q CB 1.155 29.782 28.738 -0.186 0.000 1.262 472 Q HN 0.369 nan 8.270 nan 0.000 0.451 473 F N 1.403 121.012 119.950 -0.569 0.000 2.408 473 F HA 0.309 4.833 4.527 -0.005 0.000 0.344 473 F C 0.090 175.362 175.800 -0.881 0.000 1.112 473 F CA -0.538 57.045 58.000 -0.694 0.000 1.096 473 F CB 0.934 39.301 39.000 -1.055 0.000 1.129 473 F HN 0.492 nan 8.300 nan 0.000 0.486 474 H N 1.511 120.320 119.070 -0.435 0.000 2.587 474 H HA 0.358 4.910 4.556 -0.005 0.000 0.325 474 H C -0.727 174.368 175.328 -0.388 0.000 1.012 474 H CA -0.706 55.013 56.048 -0.548 0.000 1.213 474 H CB 1.056 30.183 29.762 -1.058 0.000 1.431 474 H HN 0.566 nan 8.280 nan 0.000 0.492 475 Q N 2.672 122.439 119.800 -0.054 0.000 2.214 475 Q HA 0.491 4.828 4.340 -0.006 0.000 0.251 475 Q C -0.918 175.217 176.000 0.225 0.000 0.936 475 Q CA -0.868 54.968 55.803 0.055 0.000 0.894 475 Q CB 1.833 30.597 28.738 0.042 0.000 1.252 475 Q HN 0.581 nan 8.270 nan 0.000 0.448 476 F N -2.290 117.693 119.950 0.054 0.000 2.686 476 F HA 0.733 5.257 4.527 -0.005 0.000 0.311 476 F C -0.797 175.063 175.800 0.100 0.000 1.128 476 F CA -1.019 57.037 58.000 0.093 0.000 0.946 476 F CB 0.999 40.090 39.000 0.152 0.000 1.336 476 F HN 0.484 nan 8.300 nan 0.000 0.457 477 T N -0.608 114.052 114.554 0.176 0.000 2.910 477 T HA 0.865 5.211 4.350 -0.006 0.000 0.287 477 T C -0.186 174.626 174.700 0.187 0.000 1.050 477 T CA -0.588 61.556 62.100 0.073 0.000 1.011 477 T CB 1.273 70.186 68.868 0.075 0.000 1.195 477 T HN 1.221 nan 8.240 nan 0.000 0.540 478 A N 0.723 123.625 122.820 0.135 0.000 2.407 478 A HA 0.605 4.922 4.320 -0.006 0.000 0.248 478 A C 0.628 178.309 177.584 0.161 0.000 1.082 478 A CA -0.370 51.774 52.037 0.178 0.000 0.785 478 A CB -0.406 18.687 19.000 0.155 0.000 1.020 478 A HN 1.552 nan 8.150 nan 0.000 0.489 479 V N -0.287 119.733 119.914 0.177 0.000 2.975 479 V HA 0.741 4.857 4.120 -0.006 0.000 0.318 479 V C -2.661 173.473 176.094 0.066 0.000 1.077 479 V CA -2.382 59.989 62.300 0.119 0.000 1.000 479 V CB 0.690 32.592 31.823 0.132 0.000 1.066 479 V HN 0.739 nan 8.190 nan 0.000 0.452 480 P HA 0.407 nan 4.420 nan 0.000 0.269 480 P C -1.182 176.005 177.300 -0.189 0.000 1.209 480 P CA 0.496 63.508 63.100 -0.146 0.000 0.776 480 P CB 0.072 31.707 31.700 -0.108 0.000 0.876 481 H N -0.989 117.951 119.070 -0.216 0.000 2.977 481 H HA 0.690 5.242 4.556 -0.006 0.000 0.350 481 H C -2.788 172.326 175.328 -0.358 0.000 1.238 481 H CA -2.698 52.987 56.048 -0.606 0.000 1.124 481 H CB -0.793 28.722 29.762 -0.412 0.000 1.866 481 H HN 0.131 nan 8.280 nan 0.000 0.550 482 P HA 0.033 nan 4.420 nan 0.000 0.269 482 P C -0.219 177.267 177.300 0.309 0.000 1.217 482 P CA -0.276 62.864 63.100 0.067 0.000 0.783 482 P CB 0.466 32.240 31.700 0.123 0.000 0.898 483 N N 1.554 120.352 118.700 0.163 0.000 2.971 483 N HA 0.121 4.857 4.740 -0.006 0.000 0.294 483 N C -1.306 174.280 175.510 0.127 0.000 1.210 483 N CA 0.108 53.243 53.050 0.141 0.000 1.157 483 N CB -0.740 37.781 38.487 0.055 0.000 1.450 483 N HN 0.015 nan 8.380 nan 0.000 0.527 484 V N 2.259 122.278 119.914 0.176 0.000 2.540 484 V HA 0.360 4.476 4.120 -0.006 0.000 0.302 484 V C 0.222 176.286 176.094 -0.049 0.000 1.035 484 V CA -0.982 61.313 62.300 -0.009 0.000 0.873 484 V CB 1.761 33.500 31.823 -0.138 0.000 0.992 484 V HN 0.315 nan 8.190 nan 0.000 0.428 485 K N 4.759 125.100 120.400 -0.099 0.000 2.126 485 K HA 0.454 4.770 4.320 -0.006 0.000 0.257 485 K C -2.612 173.907 176.600 -0.136 0.000 1.007 485 K CA -1.542 54.699 56.287 -0.077 0.000 0.928 485 K CB 0.461 32.922 32.500 -0.064 0.000 1.013 485 K HN 0.376 nan 8.250 nan 0.000 0.473 486 P HA 0.013 nan 4.420 nan 0.000 0.266 486 P C -0.344 176.906 177.300 -0.083 0.000 1.195 486 P CA 0.327 63.375 63.100 -0.087 0.000 0.768 486 P CB 0.395 32.051 31.700 -0.073 0.000 0.838 487 M N 0.783 120.353 119.600 -0.051 0.000 2.762 487 M HA -0.330 4.147 4.480 -0.006 0.000 0.190 487 M C 1.055 177.299 176.300 -0.093 0.000 0.586 487 M CA 0.781 56.068 55.300 -0.022 0.000 0.620 487 M CB -1.407 31.196 32.600 0.006 0.000 2.269 487 M HN 0.470 nan 8.290 nan 0.000 0.563 488 A N -1.029 121.661 122.820 -0.218 0.000 2.076 488 A HA -0.144 4.172 4.320 -0.006 0.000 0.220 488 A C 1.198 178.537 177.584 -0.407 0.000 1.160 488 A CA 1.835 53.648 52.037 -0.375 0.000 0.653 488 A CB -0.463 18.181 19.000 -0.593 0.000 0.801 488 A HN 0.751 nan 8.150 nan 0.000 0.455 489 Y N -1.080 119.181 120.300 -0.065 0.000 2.458 489 Y HA 0.535 5.082 4.550 -0.005 0.000 0.256 489 Y C 1.506 177.378 175.900 -0.047 0.000 1.159 489 Y CA -0.421 57.643 58.100 -0.060 0.000 1.261 489 Y CB -0.343 38.077 38.460 -0.067 0.000 1.119 489 Y HN 0.329 nan 8.280 nan 0.000 0.524 490 A N 0.000 122.861 122.820 0.068 0.000 2.254 490 A HA 0.000 4.316 4.320 -0.006 0.000 0.244 490 A CA 0.000 52.056 52.037 0.031 0.000 0.836 490 A CB 0.000 19.009 19.000 0.015 0.000 0.831 490 A HN 0.000 nan 8.150 nan 0.000 0.486