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 2hbu_1_A DATA FIRST_RESID 188 DATA SEQUENCE LPALKLALEY IVPCMNKHGI CVVDDFLGKE TGQQIGDEVR ALHDTGKFTD DATA SEQUENCE GQLVSQKSDS SKDIRGDKIT WIEGKEPGCE TIGLLMSSMD DLIRHCNGKL DATA SEQUENCE GSYKINGRTK AMVACYPGNG TGYVRHVDNP NGDGRCVTCI YYLNKDWDAK DATA SEQUENCE VSGGILRIFP EGKAQFADIE PKFDRLLFFW SDRRNPHEVQ PAYATRYAIT DATA SEQUENCE VWYFDADERA RAKVKXXXXX XGVRV 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 188 L HA 0.000 nan 4.340 nan 0.000 0.249 188 L C 0.000 176.887 176.870 0.029 0.000 1.165 188 L CA 0.000 54.853 54.840 0.021 0.000 0.813 188 L CB 0.000 42.080 42.059 0.036 0.000 0.961 189 P HA 0.146 nan 4.420 nan 0.000 0.266 189 P C 0.543 177.860 177.300 0.029 0.000 1.195 189 P CA -0.051 63.053 63.100 0.007 0.000 0.768 189 P CB 1.049 32.735 31.700 -0.025 0.000 0.838 190 A N 2.603 125.465 122.820 0.070 0.000 1.986 190 A HA -0.198 4.121 4.320 -0.002 0.000 0.220 190 A C 1.822 179.441 177.584 0.059 0.000 1.171 190 A CA 1.538 53.669 52.037 0.157 0.000 0.640 190 A CB -1.035 18.151 19.000 0.309 0.000 0.811 190 A HN 0.581 nan 8.150 nan 0.000 0.451 191 L N -0.443 120.671 121.223 -0.181 0.000 2.156 191 L HA -0.008 4.331 4.340 -0.002 0.000 0.208 191 L C 2.207 179.009 176.870 -0.114 0.000 1.095 191 L CA 2.438 57.072 54.840 -0.343 0.000 0.770 191 L CB -0.414 41.303 42.059 -0.570 0.000 0.914 191 L HN 0.446 nan 8.230 nan 0.000 0.439 192 K N -0.849 119.514 120.400 -0.063 0.000 2.031 192 K HA -0.163 4.156 4.320 -0.002 0.000 0.205 192 K C 2.135 178.752 176.600 0.028 0.000 1.049 192 K CA 1.406 57.683 56.287 -0.018 0.000 0.939 192 K CB -0.283 32.209 32.500 -0.013 0.000 0.717 192 K HN 0.265 nan 8.250 nan 0.000 0.438 193 L N 1.491 122.746 121.223 0.053 0.000 2.013 193 L HA -0.192 4.147 4.340 -0.002 0.000 0.212 193 L C 2.248 179.187 176.870 0.115 0.000 1.073 193 L CA 2.289 57.194 54.840 0.108 0.000 0.753 193 L CB -0.900 41.242 42.059 0.139 0.000 0.890 193 L HN 0.291 nan 8.230 nan 0.000 0.432 194 A N -0.707 122.150 122.820 0.063 0.000 1.858 194 A HA -0.174 4.145 4.320 -0.002 0.000 0.216 194 A C 2.262 179.846 177.584 0.000 0.000 1.190 194 A CA 2.117 54.161 52.037 0.012 0.000 0.617 194 A CB -0.915 18.105 19.000 0.033 0.000 0.827 194 A HN 0.501 nan 8.150 nan 0.000 0.443 195 L N -1.038 120.189 121.223 0.007 0.000 2.109 195 L HA -0.116 4.223 4.340 -0.002 0.000 0.207 195 L C 2.327 179.209 176.870 0.020 0.000 1.086 195 L CA 1.422 56.263 54.840 0.002 0.000 0.760 195 L CB -0.546 41.508 42.059 -0.007 0.000 0.910 195 L HN 0.477 nan 8.230 nan 0.000 0.437 196 E N -1.942 118.289 120.200 0.052 0.000 2.442 196 E HA -0.099 4.250 4.350 -0.002 0.000 0.195 196 E C 0.915 177.612 176.600 0.161 0.000 1.030 196 E CA 0.489 56.938 56.400 0.081 0.000 0.869 196 E CB 0.468 30.211 29.700 0.072 0.000 0.857 196 E HN 0.422 nan 8.360 nan 0.000 0.505 197 Y N -0.641 119.648 120.300 -0.017 0.000 3.280 197 Y HA 0.188 4.737 4.550 -0.001 0.000 0.195 197 Y C 1.593 177.470 175.900 -0.038 0.000 0.916 197 Y CA -0.154 57.939 58.100 -0.011 0.000 1.655 197 Y CB -0.094 38.371 38.460 0.007 0.000 1.472 197 Y HN -0.175 nan 8.280 nan 0.000 0.384 198 I N -0.255 120.264 120.570 -0.085 0.000 2.127 198 I HA -0.285 3.884 4.170 -0.002 0.000 0.241 198 I C 2.116 178.064 176.117 -0.281 0.000 1.075 198 I CA 1.679 62.818 61.300 -0.269 0.000 1.334 198 I CB -0.513 37.296 38.000 -0.318 0.000 1.040 198 I HN 0.117 nan 8.210 nan 0.000 0.405 199 V N 1.364 121.170 119.914 -0.179 0.000 2.255 199 V HA -0.183 3.936 4.120 -0.002 0.000 0.247 199 V C -0.287 175.739 176.094 -0.112 0.000 1.051 199 V CA 2.299 64.522 62.300 -0.128 0.000 1.018 199 V CB -1.958 29.826 31.823 -0.066 0.000 0.641 199 V HN 0.309 nan 8.190 nan 0.000 0.445 200 P HA -0.142 nan 4.420 nan 0.000 0.215 200 P C 1.883 179.092 177.300 -0.153 0.000 1.157 200 P CA 1.792 64.831 63.100 -0.101 0.000 0.874 200 P CB -0.268 31.389 31.700 -0.072 0.000 0.790 201 C N -1.477 117.688 119.300 -0.225 0.000 2.429 201 C HA -0.070 4.389 4.460 -0.002 0.000 0.277 201 C C 2.803 177.684 174.990 -0.181 0.000 1.262 201 C CA 0.839 59.731 59.018 -0.210 0.000 1.733 201 C CB -1.609 25.902 27.740 -0.383 0.000 2.010 201 C HN 0.193 nan 8.230 nan 0.000 0.483 202 M N 1.140 120.593 119.600 -0.245 0.000 2.086 202 M HA -0.093 4.385 4.480 -0.002 0.000 0.261 202 M C 1.910 178.170 176.300 -0.067 0.000 1.067 202 M CA 1.570 56.673 55.300 -0.329 0.000 1.116 202 M CB -1.526 30.771 32.600 -0.505 0.000 1.348 202 M HN 0.447 nan 8.290 nan 0.000 0.407 203 N N 0.237 118.955 118.700 0.030 0.000 2.166 203 N HA -0.162 4.577 4.740 -0.002 0.000 0.186 203 N C 1.734 177.272 175.510 0.048 0.000 1.019 203 N CA 1.145 54.278 53.050 0.139 0.000 0.856 203 N CB -0.250 38.280 38.487 0.073 0.000 0.993 203 N HN 0.434 nan 8.380 nan 0.000 0.426 204 K N -0.300 120.030 120.400 -0.117 0.000 2.076 204 K HA -0.025 4.294 4.320 -0.002 0.000 0.204 204 K C 1.179 177.588 176.600 -0.317 0.000 1.051 204 K CA 0.995 57.105 56.287 -0.294 0.000 0.949 204 K CB 0.190 32.350 32.500 -0.567 0.000 0.726 204 K HN 0.232 nan 8.250 nan 0.000 0.443 205 H N -2.135 116.945 119.070 0.018 0.000 2.885 205 H HA 0.223 4.778 4.556 -0.002 0.000 0.260 205 H C 1.096 176.439 175.328 0.026 0.000 0.985 205 H CA 0.763 56.819 56.048 0.013 0.000 1.210 205 H CB 1.400 31.141 29.762 -0.035 0.000 1.466 205 H HN 0.471 nan 8.280 nan 0.000 0.493 206 G N 1.498 110.329 108.800 0.052 0.000 2.168 206 G HA2 -0.276 3.683 3.960 -0.002 0.000 0.263 206 G HA3 -0.276 3.683 3.960 -0.002 0.000 0.263 206 G C 0.179 174.908 174.900 -0.286 0.000 0.977 206 G CA 0.678 45.638 45.100 -0.232 0.000 0.659 206 G HN 0.367 nan 8.290 nan 0.000 0.533 207 I N -0.749 119.753 120.570 -0.113 0.000 2.752 207 I HA 0.561 4.729 4.170 -0.002 0.000 0.295 207 I C -0.442 175.648 176.117 -0.044 0.000 1.219 207 I CA -0.987 60.292 61.300 -0.035 0.000 1.030 207 I CB 2.491 40.487 38.000 -0.006 0.000 1.259 207 I HN 0.236 nan 8.210 nan 0.000 0.423 208 C N 6.265 125.567 119.300 0.003 0.000 2.642 208 C HA 0.738 5.197 4.460 -0.002 0.000 0.344 208 C C -1.155 173.903 174.990 0.114 0.000 1.110 208 C CA -0.260 58.752 59.018 -0.009 0.000 1.298 208 C CB 1.032 28.703 27.740 -0.114 0.000 1.827 208 C HN 0.547 nan 8.230 nan 0.000 0.467 209 V N 6.363 126.360 119.914 0.138 0.000 2.370 209 V HA 0.541 4.659 4.120 -0.002 0.000 0.283 209 V C -0.189 176.076 176.094 0.285 0.000 1.023 209 V CA -0.370 62.028 62.300 0.163 0.000 0.857 209 V CB 1.628 33.512 31.823 0.102 0.000 0.985 209 V HN 0.723 nan 8.190 nan 0.000 0.443 210 V N 4.499 124.530 119.914 0.194 0.000 2.350 210 V HA 0.407 4.525 4.120 -0.002 0.000 0.285 210 V C -0.236 175.916 176.094 0.097 0.000 1.014 210 V CA -0.628 61.769 62.300 0.161 0.000 0.831 210 V CB 1.484 33.392 31.823 0.141 0.000 1.000 210 V HN 0.804 nan 8.190 nan 0.000 0.433 211 D N 3.222 123.665 120.400 0.072 0.000 2.312 211 D HA 0.213 4.851 4.640 -0.002 0.000 0.248 211 D C 0.186 176.547 176.300 0.101 0.000 1.086 211 D CA 0.014 54.058 54.000 0.074 0.000 0.948 211 D CB 1.071 41.900 40.800 0.048 0.000 1.162 211 D HN 0.692 nan 8.370 nan 0.000 0.446 212 D N 1.105 121.569 120.400 0.107 0.000 2.697 212 D HA -0.265 4.374 4.640 -0.002 0.000 0.235 212 D C 0.819 177.221 176.300 0.169 0.000 1.167 212 D CA 0.307 54.376 54.000 0.115 0.000 0.656 212 D CB -1.370 39.482 40.800 0.087 0.000 1.025 212 D HN 0.492 nan 8.370 nan 0.000 0.419 213 F N 0.033 120.014 119.950 0.052 0.000 2.075 213 F HA -0.135 4.391 4.527 -0.003 0.000 0.297 213 F C 2.052 177.866 175.800 0.022 0.000 1.113 213 F CA 1.098 59.133 58.000 0.058 0.000 1.218 213 F CB 0.103 39.171 39.000 0.113 0.000 0.984 213 F HN 0.090 nan 8.300 nan 0.000 0.472 214 L N -0.296 120.807 121.223 -0.201 0.000 2.609 214 L HA 0.347 4.686 4.340 -0.002 0.000 0.230 214 L C 0.763 177.554 176.870 -0.132 0.000 1.087 214 L CA 0.292 54.919 54.840 -0.356 0.000 0.874 214 L CB -0.097 41.737 42.059 -0.374 0.000 1.114 214 L HN 0.401 nan 8.230 nan 0.000 0.488 215 G N 1.067 109.851 108.800 -0.027 0.000 2.781 215 G HA2 -0.288 3.671 3.960 -0.002 0.000 0.683 215 G HA3 -0.288 3.671 3.960 -0.002 0.000 0.683 215 G C 0.288 175.261 174.900 0.121 0.000 1.390 215 G CA 0.156 45.283 45.100 0.044 0.000 0.850 215 G HN 0.166 nan 8.290 nan 0.000 0.557 216 K N 0.184 120.706 120.400 0.204 0.000 1.991 216 K HA -0.175 4.144 4.320 -0.002 0.000 0.212 216 K C 2.294 179.054 176.600 0.266 0.000 1.049 216 K CA 2.281 58.770 56.287 0.336 0.000 0.932 216 K CB -0.283 32.334 32.500 0.194 0.000 0.717 216 K HN 0.679 nan 8.250 nan 0.000 0.441 217 E N -0.365 119.917 120.200 0.137 0.000 2.038 217 E HA -0.192 4.157 4.350 -0.002 0.000 0.195 217 E C 1.698 178.356 176.600 0.096 0.000 1.000 217 E CA 2.272 58.729 56.400 0.095 0.000 0.803 217 E CB -0.161 29.568 29.700 0.049 0.000 0.750 217 E HN 0.378 nan 8.360 nan 0.000 0.448 218 T N -0.233 114.357 114.554 0.060 0.000 2.777 218 T HA -0.074 4.275 4.350 -0.002 0.000 0.266 218 T C 1.727 176.465 174.700 0.062 0.000 1.040 218 T CA 1.081 63.193 62.100 0.020 0.000 1.141 218 T CB -0.670 68.162 68.868 -0.059 0.000 0.868 218 T HN 0.448 nan 8.240 nan 0.000 0.444 219 G N 1.219 110.083 108.800 0.106 0.000 2.446 219 G HA2 -0.254 3.705 3.960 -0.002 0.000 0.217 219 G HA3 -0.254 3.705 3.960 -0.002 0.000 0.217 219 G C 1.509 176.621 174.900 0.354 0.000 1.168 219 G CA 0.688 45.850 45.100 0.103 0.000 0.771 219 G HN 0.495 nan 8.290 nan 0.000 0.551 220 Q N -0.594 119.478 119.800 0.453 0.000 2.119 220 Q HA -0.086 4.253 4.340 -0.002 0.000 0.201 220 Q C 2.551 178.651 176.000 0.168 0.000 0.972 220 Q CA 1.275 57.266 55.803 0.312 0.000 0.847 220 Q CB -0.130 28.713 28.738 0.175 0.000 0.903 220 Q HN 0.605 nan 8.270 nan 0.000 0.433 221 Q N 0.674 120.547 119.800 0.122 0.000 2.119 221 Q HA -0.132 4.207 4.340 -0.002 0.000 0.201 221 Q C 1.889 177.924 176.000 0.058 0.000 0.972 221 Q CA 1.012 56.856 55.803 0.067 0.000 0.847 221 Q CB 0.068 28.830 28.738 0.040 0.000 0.903 221 Q HN 0.377 nan 8.270 nan 0.000 0.433 222 I N -0.216 120.398 120.570 0.074 0.000 2.179 222 I HA -0.225 3.943 4.170 -0.002 0.000 0.242 222 I C 2.279 178.433 176.117 0.062 0.000 1.088 222 I CA 1.147 62.486 61.300 0.065 0.000 1.357 222 I CB -0.730 37.329 38.000 0.099 0.000 1.051 222 I HN 0.374 nan 8.210 nan 0.000 0.409 223 G N 0.611 109.480 108.800 0.115 0.000 2.513 223 G HA2 -0.318 3.641 3.960 -0.002 0.000 0.219 223 G HA3 -0.318 3.641 3.960 -0.002 0.000 0.219 223 G C 1.292 176.184 174.900 -0.013 0.000 1.160 223 G CA 1.462 46.600 45.100 0.063 0.000 0.767 223 G HN 0.310 nan 8.290 nan 0.000 0.571 224 D N 0.371 120.786 120.400 0.026 0.000 2.144 224 D HA -0.032 4.607 4.640 -0.002 0.000 0.200 224 D C 2.481 178.781 176.300 -0.001 0.000 0.978 224 D CA 0.859 54.866 54.000 0.012 0.000 0.833 224 D CB -0.227 40.590 40.800 0.028 0.000 0.961 224 D HN 0.496 nan 8.370 nan 0.000 0.470 225 E N 0.224 120.424 120.200 0.000 0.000 2.051 225 E HA -0.104 4.245 4.350 -0.002 0.000 0.192 225 E C 2.299 178.895 176.600 -0.008 0.000 0.991 225 E CA 0.588 56.989 56.400 0.000 0.000 0.799 225 E CB 0.132 29.831 29.700 -0.001 0.000 0.748 225 E HN 0.061 nan 8.360 nan 0.000 0.449 226 V N 1.252 121.133 119.914 -0.055 0.000 2.343 226 V HA -0.261 3.857 4.120 -0.002 0.000 0.247 226 V C 2.259 178.285 176.094 -0.114 0.000 1.051 226 V CA 1.753 63.996 62.300 -0.095 0.000 1.036 226 V CB -0.463 31.204 31.823 -0.260 0.000 0.654 226 V HN 0.196 nan 8.190 nan 0.000 0.451 227 R N -0.068 120.311 120.500 -0.202 0.000 2.096 227 R HA -0.103 4.236 4.340 -0.002 0.000 0.235 227 R C 2.421 178.783 176.300 0.104 0.000 1.127 227 R CA 1.392 57.451 56.100 -0.069 0.000 0.968 227 R CB -0.532 29.737 30.300 -0.052 0.000 0.861 227 R HN 0.548 nan 8.270 nan 0.000 0.440 228 A N 1.292 124.156 122.820 0.073 0.000 1.898 228 A HA -0.122 4.197 4.320 -0.002 0.000 0.216 228 A C 2.166 179.830 177.584 0.133 0.000 1.181 228 A CA 1.022 53.114 52.037 0.093 0.000 0.620 228 A CB -0.522 18.511 19.000 0.056 0.000 0.819 228 A HN 0.164 nan 8.150 nan 0.000 0.442 229 L N -1.124 120.187 121.223 0.147 0.000 2.021 229 L HA -0.296 4.043 4.340 -0.002 0.000 0.215 229 L C 2.788 179.875 176.870 0.362 0.000 1.074 229 L CA 2.003 56.955 54.840 0.187 0.000 0.760 229 L CB -0.822 41.309 42.059 0.120 0.000 0.889 229 L HN 0.632 nan 8.230 nan 0.000 0.433 230 H N 0.373 119.687 119.070 0.407 0.000 2.293 230 H HA -0.191 4.365 4.556 -0.001 0.000 0.300 230 H C 1.666 177.110 175.328 0.192 0.000 1.082 230 H CA 2.104 58.359 56.048 0.345 0.000 1.308 230 H CB 0.067 29.935 29.762 0.176 0.000 1.375 230 H HN 0.333 nan 8.280 nan 0.000 0.495 231 D N -0.159 120.414 120.400 0.290 0.000 2.263 231 D HA -0.099 4.539 4.640 -0.002 0.000 0.208 231 D C 1.719 178.070 176.300 0.085 0.000 0.971 231 D CA 1.617 55.722 54.000 0.174 0.000 0.867 231 D CB -0.297 40.604 40.800 0.168 0.000 0.929 231 D HN 0.572 nan 8.370 nan 0.000 0.492 232 T N -3.859 110.748 114.554 0.089 0.000 3.134 232 T HA 0.430 4.779 4.350 -0.002 0.000 0.260 232 T C 1.391 176.118 174.700 0.045 0.000 1.027 232 T CA 0.229 62.363 62.100 0.058 0.000 0.913 232 T CB 0.542 69.442 68.868 0.054 0.000 1.046 232 T HN 0.141 nan 8.240 nan 0.000 0.553 233 G N 1.983 110.808 108.800 0.041 0.000 2.137 233 G HA2 -0.233 3.726 3.960 -0.002 0.000 0.237 233 G HA3 -0.233 3.726 3.960 -0.002 0.000 0.237 233 G C 0.836 175.769 174.900 0.056 0.000 1.002 233 G CA 0.120 45.236 45.100 0.027 0.000 0.702 233 G HN 0.431 nan 8.290 nan 0.000 0.515 234 K N -0.726 119.725 120.400 0.085 0.000 2.418 234 K HA 0.271 4.590 4.320 -0.002 0.000 0.195 234 K C 0.850 177.429 176.600 -0.035 0.000 1.035 234 K CA 0.085 56.381 56.287 0.015 0.000 1.003 234 K CB 0.008 32.484 32.500 -0.041 0.000 0.793 234 K HN 0.442 nan 8.250 nan 0.000 0.494 235 F N 1.673 121.621 119.950 -0.003 0.000 2.382 235 F HA 0.045 4.571 4.527 -0.002 0.000 0.331 235 F C 1.687 177.481 175.800 -0.010 0.000 1.121 235 F CA -0.582 57.419 58.000 0.002 0.000 1.183 235 F CB 0.320 39.333 39.000 0.020 0.000 1.207 235 F HN -0.107 nan 8.300 nan 0.000 0.555 236 T N -1.925 112.738 114.554 0.180 0.000 2.680 236 T HA -0.002 4.347 4.350 -0.002 0.000 0.314 236 T C 0.630 175.390 174.700 0.099 0.000 1.045 236 T CA -0.521 61.647 62.100 0.113 0.000 1.025 236 T CB 0.475 69.396 68.868 0.089 0.000 1.000 236 T HN 0.504 nan 8.240 nan 0.000 0.535 237 D N 0.396 120.828 120.400 0.053 0.000 2.347 237 D HA 0.295 4.934 4.640 -0.002 0.000 0.213 237 D C 1.127 177.434 176.300 0.011 0.000 0.985 237 D CA 1.406 55.422 54.000 0.026 0.000 0.879 237 D CB -0.386 40.424 40.800 0.017 0.000 0.919 237 D HN 1.106 nan 8.370 nan 0.000 0.526 238 G N 0.605 109.413 108.800 0.014 0.000 2.576 238 G HA2 -0.155 3.804 3.960 -0.002 0.000 0.686 238 G HA3 -0.155 3.804 3.960 -0.002 0.000 0.686 238 G C -0.710 174.181 174.900 -0.015 0.000 1.242 238 G CA -0.869 44.221 45.100 -0.016 0.000 0.819 238 G HN 0.145 nan 8.290 nan 0.000 0.655 239 Q N -0.284 119.497 119.800 -0.031 0.000 2.274 239 Q HA 0.336 4.675 4.340 -0.002 0.000 0.280 239 Q C 0.495 176.475 176.000 -0.033 0.000 1.047 239 Q CA -0.626 55.161 55.803 -0.027 0.000 0.907 239 Q CB 0.584 29.295 28.738 -0.045 0.000 1.171 239 Q HN 0.920 nan 8.270 nan 0.000 0.381 240 L N 5.846 127.055 121.223 -0.023 0.000 2.530 240 L HA -0.001 4.338 4.340 -0.002 0.000 0.273 240 L C -0.031 176.819 176.870 -0.035 0.000 1.141 240 L CA 0.662 55.489 54.840 -0.022 0.000 0.905 240 L CB 0.840 42.891 42.059 -0.013 0.000 1.202 240 L HN 0.751 nan 8.230 nan 0.000 0.473 241 V N 2.843 122.737 119.914 -0.033 0.000 2.690 241 V HA 0.186 4.305 4.120 -0.002 0.000 0.240 241 V C 0.827 176.905 176.094 -0.028 0.000 1.078 241 V CA 0.860 63.137 62.300 -0.040 0.000 1.102 241 V CB 0.492 32.294 31.823 -0.035 0.000 0.800 241 V HN 0.797 nan 8.190 nan 0.000 0.479 242 S N 0.342 116.032 115.700 -0.018 0.000 2.669 242 S HA 0.373 4.842 4.470 -0.002 0.000 0.315 242 S C -0.555 174.039 174.600 -0.009 0.000 1.106 242 S CA -0.465 57.728 58.200 -0.012 0.000 1.107 242 S CB 0.932 64.128 63.200 -0.006 0.000 0.990 242 S HN 0.444 nan 8.310 nan 0.000 0.471 243 Q N 3.951 123.746 119.800 -0.009 0.000 2.361 243 Q HA 0.329 4.668 4.340 -0.002 0.000 0.250 243 Q C -0.996 175.002 176.000 -0.004 0.000 1.023 243 Q CA -0.281 55.518 55.803 -0.006 0.000 0.915 243 Q CB 0.289 29.023 28.738 -0.006 0.000 1.238 243 Q HN 0.444 nan 8.270 nan 0.000 0.451 244 K N 1.129 121.528 120.400 -0.002 0.000 2.159 244 K HA 0.164 4.483 4.320 -0.002 0.000 0.266 244 K C 0.863 177.463 176.600 0.000 0.000 0.975 244 K CA -0.225 56.062 56.287 -0.000 0.000 0.865 244 K CB 1.488 33.988 32.500 0.001 0.000 1.087 244 K HN 0.654 nan 8.250 nan 0.000 0.446 245 S N 0.129 115.829 115.700 0.000 0.000 2.493 245 S HA -0.174 4.295 4.470 -0.002 0.000 0.243 245 S C 0.465 175.066 174.600 0.001 0.000 0.991 245 S CA 0.750 58.951 58.200 0.001 0.000 0.957 245 S CB -0.438 62.762 63.200 0.001 0.000 0.756 245 S HN 0.705 nan 8.310 nan 0.000 0.521 246 D N -0.362 120.039 120.400 0.002 0.000 2.192 246 D HA 0.553 5.191 4.640 -0.002 0.000 0.246 246 D C 0.336 176.637 176.300 0.002 0.000 1.042 246 D CA -0.610 53.392 54.000 0.002 0.000 0.847 246 D CB 1.924 42.726 40.800 0.003 0.000 1.186 246 D HN -0.067 nan 8.370 nan 0.000 0.461 247 S N 0.656 116.357 115.700 0.003 0.000 2.524 247 S HA -0.024 4.445 4.470 -0.002 0.000 0.222 247 S C 1.646 176.248 174.600 0.003 0.000 1.040 247 S CA 0.250 58.451 58.200 0.003 0.000 0.915 247 S CB 0.098 63.299 63.200 0.003 0.000 0.831 247 S HN 0.625 nan 8.310 nan 0.000 0.492 248 S N 2.382 118.085 115.700 0.004 0.000 2.547 248 S HA -0.055 4.413 4.470 -0.002 0.000 0.235 248 S C 1.422 176.025 174.600 0.005 0.000 0.980 248 S CA 0.664 58.867 58.200 0.005 0.000 0.941 248 S CB -0.422 62.781 63.200 0.005 0.000 0.763 248 S HN 0.637 nan 8.310 nan 0.000 0.532 249 K N 0.619 121.022 120.400 0.005 0.000 2.373 249 K HA 0.195 4.513 4.320 -0.002 0.000 0.202 249 K C -1.033 175.569 176.600 0.004 0.000 1.025 249 K CA -0.430 55.860 56.287 0.005 0.000 1.115 249 K CB 0.014 32.517 32.500 0.005 0.000 0.858 249 K HN 0.036 nan 8.250 nan 0.000 0.525 250 D N 2.149 122.551 120.400 0.002 0.000 2.548 250 D HA -0.026 4.613 4.640 -0.002 0.000 0.231 250 D C 0.044 176.344 176.300 0.000 0.000 1.142 250 D CA 0.500 54.501 54.000 0.000 0.000 0.866 250 D CB 0.677 41.477 40.800 -0.000 0.000 1.190 250 D HN 0.171 nan 8.370 nan 0.000 0.469 251 I N 2.680 123.249 120.570 -0.002 0.000 2.354 251 I HA 0.260 4.429 4.170 -0.002 0.000 0.292 251 I C 0.698 176.810 176.117 -0.009 0.000 0.989 251 I CA -0.447 60.851 61.300 -0.003 0.000 1.188 251 I CB 1.117 39.116 38.000 -0.001 0.000 1.342 251 I HN 0.075 nan 8.210 nan 0.000 0.457 252 R N 3.142 123.636 120.500 -0.010 0.000 2.664 252 R HA 0.670 5.009 4.340 -0.002 0.000 0.286 252 R C 0.441 176.725 176.300 -0.026 0.000 0.967 252 R CA -0.519 55.570 56.100 -0.018 0.000 0.933 252 R CB 2.356 32.647 30.300 -0.014 0.000 1.146 252 R HN 0.818 nan 8.270 nan 0.000 0.468 253 G N 0.595 109.370 108.800 -0.042 0.000 3.434 253 G HA2 0.024 3.982 3.960 -0.002 0.000 0.197 253 G HA3 0.024 3.982 3.960 -0.002 0.000 0.197 253 G C -0.695 174.118 174.900 -0.144 0.000 1.559 253 G CA -0.442 44.624 45.100 -0.057 0.000 0.852 253 G HN 0.737 nan 8.290 nan 0.000 0.682 254 D N 1.137 121.368 120.400 -0.281 0.000 2.493 254 D HA 0.100 4.738 4.640 -0.002 0.000 0.240 254 D C -0.514 175.646 176.300 -0.233 0.000 1.142 254 D CA 0.548 54.218 54.000 -0.550 0.000 0.872 254 D CB 1.061 41.334 40.800 -0.878 0.000 1.173 254 D HN 0.185 nan 8.370 nan 0.000 0.467 255 K N 2.049 122.346 120.400 -0.171 0.000 2.123 255 K HA 0.612 4.931 4.320 -0.002 0.000 0.259 255 K C 0.128 176.860 176.600 0.220 0.000 0.960 255 K CA -0.869 55.440 56.287 0.037 0.000 0.872 255 K CB 1.958 34.486 32.500 0.048 0.000 1.079 255 K HN 0.562 nan 8.250 nan 0.000 0.440 256 I N -2.395 118.317 120.570 0.237 0.000 2.934 256 I HA 0.651 4.820 4.170 -0.002 0.000 0.306 256 I C -0.870 175.163 176.117 -0.140 0.000 1.110 256 I CA -0.621 60.728 61.300 0.081 0.000 1.019 256 I CB 2.603 40.511 38.000 -0.155 0.000 1.227 256 I HN 0.478 nan 8.210 nan 0.000 0.434 257 T N 2.723 117.004 114.554 -0.456 0.000 2.956 257 T HA 0.494 4.843 4.350 -0.002 0.000 0.312 257 T C -2.173 172.289 174.700 -0.395 0.000 1.151 257 T CA -0.269 61.562 62.100 -0.449 0.000 1.024 257 T CB 0.900 69.353 68.868 -0.691 0.000 1.140 257 T HN 0.609 nan 8.240 nan 0.000 0.473 258 W N 4.824 126.060 121.300 -0.107 0.000 2.351 258 W HA 0.667 5.326 4.660 -0.001 0.000 0.311 258 W C -0.171 176.303 176.519 -0.074 0.000 1.168 258 W CA -0.865 56.446 57.345 -0.057 0.000 1.200 258 W CB 0.881 30.331 29.460 -0.018 0.000 1.221 258 W HN 0.325 nan 8.180 nan 0.000 0.519 259 I N 3.285 123.950 120.570 0.157 0.000 2.418 259 I HA 0.053 4.222 4.170 -0.002 0.000 0.287 259 I C 1.019 177.186 176.117 0.083 0.000 1.008 259 I CA -1.047 60.290 61.300 0.063 0.000 1.104 259 I CB 1.668 39.660 38.000 -0.014 0.000 1.264 259 I HN 0.662 nan 8.210 nan 0.000 0.438 260 E N 5.025 125.260 120.200 0.059 0.000 2.158 260 E HA 0.069 4.418 4.350 -0.002 0.000 0.191 260 E C 1.310 177.924 176.600 0.024 0.000 0.982 260 E CA 1.560 57.987 56.400 0.044 0.000 0.823 260 E CB 0.242 29.959 29.700 0.030 0.000 0.766 260 E HN 0.920 nan 8.360 nan 0.000 0.468 261 G N 0.281 109.088 108.800 0.012 0.000 2.192 261 G HA2 -0.249 3.709 3.960 -0.002 0.000 0.193 261 G HA3 -0.249 3.709 3.960 -0.002 0.000 0.193 261 G C 0.835 175.733 174.900 -0.002 0.000 0.999 261 G CA 0.254 45.354 45.100 -0.001 0.000 0.659 261 G HN 0.279 nan 8.290 nan 0.000 0.503 262 K N 0.303 120.704 120.400 0.002 0.000 2.374 262 K HA 0.335 4.654 4.320 -0.002 0.000 0.202 262 K C 0.350 176.950 176.600 -0.000 0.000 1.040 262 K CA -0.134 56.153 56.287 0.000 0.000 1.085 262 K CB 0.658 33.159 32.500 0.002 0.000 0.873 262 K HN 0.402 nan 8.250 nan 0.000 0.539 263 E N 1.956 122.156 120.200 -0.000 0.000 2.390 263 E HA 0.079 4.428 4.350 -0.002 0.000 0.261 263 E C -2.534 174.065 176.600 -0.002 0.000 1.076 263 E CA -1.996 54.403 56.400 -0.001 0.000 0.905 263 E CB 0.036 29.735 29.700 -0.002 0.000 0.984 263 E HN -0.112 nan 8.360 nan 0.000 0.427 264 P HA 0.031 nan 4.420 nan 0.000 0.264 264 P C 0.526 177.826 177.300 0.001 0.000 1.193 264 P CA 0.967 64.068 63.100 0.001 0.000 0.763 264 P CB 0.570 32.271 31.700 0.003 0.000 0.810 265 G N 1.961 110.762 108.800 0.002 0.000 2.184 265 G HA2 -0.305 3.653 3.960 -0.002 0.000 0.264 265 G HA3 -0.305 3.653 3.960 -0.002 0.000 0.264 265 G C 0.574 175.473 174.900 -0.001 0.000 0.975 265 G CA 0.194 45.296 45.100 0.003 0.000 0.642 265 G HN 0.590 nan 8.290 nan 0.000 0.536 266 C N 0.263 119.559 119.300 -0.006 0.000 2.994 266 C HA 0.409 4.868 4.460 -0.002 0.000 0.284 266 C C 1.839 176.820 174.990 -0.015 0.000 1.404 266 C CA 0.224 59.234 59.018 -0.012 0.000 1.775 266 C CB -0.324 27.407 27.740 -0.015 0.000 2.458 266 C HN 0.641 nan 8.230 nan 0.000 0.593 267 E N 1.085 121.278 120.200 -0.013 0.000 2.285 267 E HA -0.098 4.251 4.350 -0.002 0.000 0.194 267 E C 1.692 178.277 176.600 -0.025 0.000 0.997 267 E CA 1.179 57.569 56.400 -0.016 0.000 0.845 267 E CB 0.034 29.728 29.700 -0.011 0.000 0.782 267 E HN 0.573 nan 8.360 nan 0.000 0.491 268 T N 1.048 115.586 114.554 -0.026 0.000 2.942 268 T HA -0.009 4.340 4.350 -0.002 0.000 0.265 268 T C 1.941 176.606 174.700 -0.059 0.000 1.062 268 T CA 0.498 62.574 62.100 -0.040 0.000 1.139 268 T CB -0.031 68.820 68.868 -0.028 0.000 0.883 268 T HN 0.091 nan 8.240 nan 0.000 0.468 269 I N 1.629 122.172 120.570 -0.045 0.000 2.179 269 I HA -0.097 4.072 4.170 -0.002 0.000 0.242 269 I C 2.955 179.039 176.117 -0.056 0.000 1.088 269 I CA 1.310 62.577 61.300 -0.056 0.000 1.357 269 I CB -0.887 37.090 38.000 -0.038 0.000 1.051 269 I HN 0.298 nan 8.210 nan 0.000 0.409 270 G N 1.157 109.934 108.800 -0.037 0.000 2.513 270 G HA2 -0.307 3.652 3.960 -0.002 0.000 0.219 270 G HA3 -0.307 3.652 3.960 -0.002 0.000 0.219 270 G C 1.772 176.651 174.900 -0.035 0.000 1.160 270 G CA 1.062 46.146 45.100 -0.027 0.000 0.767 270 G HN 0.366 nan 8.290 nan 0.000 0.571 271 L N -0.222 120.971 121.223 -0.049 0.000 2.017 271 L HA -0.012 4.326 4.340 -0.002 0.000 0.208 271 L C 2.678 179.494 176.870 -0.089 0.000 1.073 271 L CA 1.424 56.226 54.840 -0.063 0.000 0.745 271 L CB -0.258 41.758 42.059 -0.072 0.000 0.894 271 L HN 0.276 nan 8.230 nan 0.000 0.432 272 L N -0.107 121.037 121.223 -0.131 0.000 2.013 272 L HA -0.295 4.044 4.340 -0.002 0.000 0.212 272 L C 2.343 179.175 176.870 -0.063 0.000 1.073 272 L CA 2.221 56.959 54.840 -0.171 0.000 0.753 272 L CB -0.421 41.460 42.059 -0.297 0.000 0.890 272 L HN 0.299 nan 8.230 nan 0.000 0.432 273 M N -1.362 118.210 119.600 -0.047 0.000 2.132 273 M HA -0.178 4.300 4.480 -0.002 0.000 0.263 273 M C 2.271 178.600 176.300 0.047 0.000 1.065 273 M CA 1.817 57.116 55.300 -0.002 0.000 1.122 273 M CB -0.402 32.191 32.600 -0.011 0.000 1.365 273 M HN 0.246 nan 8.290 nan 0.000 0.411 274 S N 0.258 115.973 115.700 0.025 0.000 2.370 274 S HA -0.129 4.340 4.470 -0.002 0.000 0.226 274 S C 2.037 176.674 174.600 0.061 0.000 1.033 274 S CA 1.720 59.941 58.200 0.036 0.000 1.011 274 S CB -0.285 62.921 63.200 0.010 0.000 0.852 274 S HN 0.440 nan 8.310 nan 0.000 0.457 275 S N 1.444 117.183 115.700 0.064 0.000 2.387 275 S HA 0.057 4.526 4.470 -0.002 0.000 0.226 275 S C 1.867 176.641 174.600 0.291 0.000 1.026 275 S CA 0.933 59.216 58.200 0.139 0.000 0.972 275 S CB -0.305 62.915 63.200 0.033 0.000 0.814 275 S HN 0.437 nan 8.310 nan 0.000 0.477 276 M N 1.474 121.222 119.600 0.247 0.000 2.086 276 M HA -0.139 4.340 4.480 -0.002 0.000 0.261 276 M C 1.622 178.032 176.300 0.185 0.000 1.067 276 M CA 1.349 56.777 55.300 0.213 0.000 1.116 276 M CB -0.632 32.077 32.600 0.181 0.000 1.348 276 M HN 0.115 nan 8.290 nan 0.000 0.407 277 D N 0.612 121.127 120.400 0.191 0.000 2.144 277 D HA -0.141 4.497 4.640 -0.002 0.000 0.199 277 D C 1.575 177.882 176.300 0.012 0.000 0.984 277 D CA 1.207 55.297 54.000 0.150 0.000 0.834 277 D CB -0.454 40.436 40.800 0.150 0.000 0.955 277 D HN 0.299 nan 8.370 nan 0.000 0.465 278 D N 0.097 120.509 120.400 0.019 0.000 2.144 278 D HA -0.075 4.564 4.640 -0.002 0.000 0.199 278 D C 2.332 178.585 176.300 -0.078 0.000 0.984 278 D CA 0.330 54.285 54.000 -0.075 0.000 0.834 278 D CB -0.256 40.553 40.800 0.015 0.000 0.955 278 D HN 0.237 nan 8.370 nan 0.000 0.465 279 L N 0.368 121.629 121.223 0.064 0.000 2.017 279 L HA -0.137 4.202 4.340 -0.002 0.000 0.208 279 L C 2.360 179.182 176.870 -0.080 0.000 1.073 279 L CA 0.606 55.492 54.840 0.076 0.000 0.745 279 L CB -0.250 41.891 42.059 0.137 0.000 0.894 279 L HN 0.046 nan 8.230 nan 0.000 0.432 280 I N -0.124 120.337 120.570 -0.183 0.000 2.226 280 I HA -0.268 3.900 4.170 -0.002 0.000 0.245 280 I C 2.684 178.685 176.117 -0.194 0.000 1.100 280 I CA 1.417 62.528 61.300 -0.315 0.000 1.374 280 I CB -0.956 36.656 38.000 -0.646 0.000 1.057 280 I HN 0.271 nan 8.210 nan 0.000 0.413 281 R N -0.182 120.210 120.500 -0.180 0.000 2.081 281 R HA -0.176 4.163 4.340 -0.002 0.000 0.235 281 R C 2.288 178.501 176.300 -0.145 0.000 1.131 281 R CA 1.149 57.146 56.100 -0.171 0.000 0.960 281 R CB -0.166 29.998 30.300 -0.226 0.000 0.856 281 R HN 0.422 nan 8.270 nan 0.000 0.436 282 H N -1.488 117.562 119.070 -0.032 0.000 2.521 282 H HA -0.053 4.502 4.556 -0.002 0.000 0.286 282 H C 1.725 177.026 175.328 -0.045 0.000 1.034 282 H CA 0.857 56.889 56.048 -0.027 0.000 1.278 282 H CB -0.061 29.692 29.762 -0.015 0.000 1.386 282 H HN 0.314 nan 8.280 nan 0.000 0.567 283 C N 0.341 119.652 119.300 0.018 0.000 2.634 283 C HA 0.096 4.555 4.460 -0.002 0.000 0.268 283 C C 1.317 176.303 174.990 -0.006 0.000 1.322 283 C CA -0.802 58.199 59.018 -0.029 0.000 1.737 283 C CB -0.614 27.052 27.740 -0.123 0.000 1.976 283 C HN 0.375 nan 8.230 nan 0.000 0.547 284 N N 0.596 119.295 118.700 -0.001 0.000 2.454 284 N HA 0.293 5.032 4.740 -0.002 0.000 0.254 284 N C 1.203 176.732 175.510 0.032 0.000 1.228 284 N CA 1.613 54.671 53.050 0.014 0.000 0.900 284 N CB 0.644 39.137 38.487 0.010 0.000 1.089 284 N HN 0.555 nan 8.380 nan 0.000 0.449 285 G N 2.211 111.041 108.800 0.049 0.000 2.205 285 G HA2 -0.288 3.671 3.960 -0.002 0.000 0.261 285 G HA3 -0.288 3.671 3.960 -0.002 0.000 0.261 285 G C 0.806 175.725 174.900 0.032 0.000 0.980 285 G CA 0.601 45.725 45.100 0.040 0.000 0.632 285 G HN 0.634 nan 8.290 nan 0.000 0.533 286 K N -0.736 119.688 120.400 0.039 0.000 2.440 286 K HA 0.375 4.694 4.320 -0.002 0.000 0.207 286 K C 0.602 177.241 176.600 0.066 0.000 1.112 286 K CA -0.267 56.039 56.287 0.032 0.000 1.036 286 K CB 0.639 33.147 32.500 0.014 0.000 0.935 286 K HN 0.318 nan 8.250 nan 0.000 0.564 287 L N 1.806 123.104 121.223 0.125 0.000 2.295 287 L HA 0.204 4.543 4.340 -0.002 0.000 0.288 287 L C 1.059 178.099 176.870 0.284 0.000 1.079 287 L CA -0.073 54.948 54.840 0.301 0.000 0.830 287 L CB 0.335 42.618 42.059 0.372 0.000 1.200 287 L HN 0.321 nan 8.230 nan 0.000 0.438 288 G N 3.269 112.163 108.800 0.157 0.000 2.627 288 G HA2 -0.378 3.581 3.960 -0.002 0.000 0.312 288 G HA3 -0.378 3.581 3.960 -0.002 0.000 0.312 288 G C 0.594 175.343 174.900 -0.251 0.000 1.299 288 G CA 0.405 45.366 45.100 -0.233 0.000 0.989 288 G HN 0.786 nan 8.290 nan 0.000 0.547 289 S N -0.779 114.639 115.700 -0.470 0.000 2.575 289 S HA 0.482 4.951 4.470 -0.002 0.000 0.237 289 S C 0.430 174.913 174.600 -0.194 0.000 0.975 289 S CA -0.206 57.832 58.200 -0.269 0.000 0.960 289 S CB 0.007 63.066 63.200 -0.234 0.000 0.822 289 S HN 0.586 nan 8.310 nan 0.000 0.472 290 Y N 2.044 122.332 120.300 -0.020 0.000 2.379 290 Y HA 0.361 4.910 4.550 -0.002 0.000 0.337 290 Y C 0.873 176.790 175.900 0.030 0.000 1.238 290 Y CA -0.466 57.638 58.100 0.008 0.000 1.405 290 Y CB 0.611 39.090 38.460 0.033 0.000 1.310 290 Y HN 0.041 nan 8.280 nan 0.000 0.569 291 K N 4.281 124.822 120.400 0.234 0.000 2.521 291 K HA 0.355 4.674 4.320 -0.002 0.000 0.248 291 K C -1.358 175.332 176.600 0.150 0.000 0.978 291 K CA -0.308 56.068 56.287 0.148 0.000 0.947 291 K CB 0.356 32.917 32.500 0.101 0.000 1.165 291 K HN 0.688 nan 8.250 nan 0.000 0.445 292 I N 4.442 125.096 120.570 0.140 0.000 2.396 292 I HA 0.016 4.184 4.170 -0.002 0.000 0.289 292 I C 1.139 177.346 176.117 0.150 0.000 1.056 292 I CA 0.131 61.522 61.300 0.153 0.000 1.365 292 I CB 0.541 38.613 38.000 0.120 0.000 1.407 292 I HN 0.694 nan 8.210 nan 0.000 0.509 293 N N 3.925 122.733 118.700 0.180 0.000 2.160 293 N HA 0.342 5.081 4.740 -0.002 0.000 0.226 293 N C 0.163 175.774 175.510 0.169 0.000 1.256 293 N CA -0.449 52.686 53.050 0.141 0.000 0.890 293 N CB 1.041 39.584 38.487 0.093 0.000 1.116 293 N HN 0.661 nan 8.380 nan 0.000 0.517 294 G N 0.451 109.415 108.800 0.273 0.000 2.506 294 G HA2 0.544 4.503 3.960 -0.002 0.000 0.292 294 G HA3 0.544 4.503 3.960 -0.002 0.000 0.292 294 G C -1.896 173.248 174.900 0.406 0.000 1.425 294 G CA -1.100 44.180 45.100 0.300 0.000 0.788 294 G HN 0.393 nan 8.290 nan 0.000 0.490 295 R N -1.917 118.764 120.500 0.301 0.000 2.795 295 R HA 0.819 5.158 4.340 -0.002 0.000 0.268 295 R C 0.024 176.427 176.300 0.173 0.000 1.041 295 R CA -0.404 55.700 56.100 0.007 0.000 0.927 295 R CB 0.797 30.818 30.300 -0.466 0.000 1.235 295 R HN 0.829 nan 8.270 nan 0.000 0.463 296 T N -1.206 113.367 114.554 0.032 0.000 2.788 296 T HA 0.317 4.666 4.350 -0.002 0.000 0.280 296 T C 0.151 174.927 174.700 0.126 0.000 0.984 296 T CA -0.883 61.324 62.100 0.179 0.000 0.972 296 T CB 0.660 69.712 68.868 0.306 0.000 1.039 296 T HN 0.488 nan 8.240 nan 0.000 0.530 297 K N 0.290 120.792 120.400 0.170 0.000 2.285 297 K HA 0.399 4.717 4.320 -0.002 0.000 0.255 297 K C 0.424 177.206 176.600 0.303 0.000 1.000 297 K CA -0.338 56.078 56.287 0.215 0.000 0.887 297 K CB 0.085 32.735 32.500 0.250 0.000 0.997 297 K HN 0.817 nan 8.250 nan 0.000 0.510 298 A N 1.955 124.880 122.820 0.175 0.000 2.409 298 A HA 0.191 4.510 4.320 -0.002 0.000 0.262 298 A C -0.187 177.390 177.584 -0.011 0.000 1.113 298 A CA -0.234 51.825 52.037 0.035 0.000 0.790 298 A CB 0.077 19.054 19.000 -0.039 0.000 1.046 298 A HN 0.732 nan 8.150 nan 0.000 0.496 299 M N 4.690 124.133 119.600 -0.262 0.000 2.061 299 M HA 0.407 4.886 4.480 -0.002 0.000 0.346 299 M C -1.351 174.730 176.300 -0.365 0.000 1.112 299 M CA -0.444 54.476 55.300 -0.633 0.000 1.021 299 M CB 0.504 32.586 32.600 -0.864 0.000 1.530 299 M HN 0.400 nan 8.290 nan 0.000 0.437 300 V N 4.794 124.538 119.914 -0.283 0.000 2.498 300 V HA 0.655 4.773 4.120 -0.002 0.000 0.279 300 V C 0.280 176.427 176.094 0.088 0.000 1.048 300 V CA -0.491 61.766 62.300 -0.071 0.000 0.967 300 V CB 0.785 32.575 31.823 -0.056 0.000 0.988 300 V HN 0.907 nan 8.190 nan 0.000 0.473 301 A N 4.037 126.971 122.820 0.189 0.000 2.365 301 A HA 0.712 5.030 4.320 -0.002 0.000 0.318 301 A C -0.635 177.072 177.584 0.205 0.000 1.091 301 A CA -0.485 51.659 52.037 0.179 0.000 0.763 301 A CB 1.663 20.692 19.000 0.047 0.000 1.248 301 A HN 1.003 nan 8.150 nan 0.000 0.442 302 C N 2.955 122.239 119.300 -0.027 0.000 2.344 302 C HA 0.698 5.157 4.460 -0.002 0.000 0.326 302 C C -1.429 173.358 174.990 -0.338 0.000 1.201 302 C CA -0.854 57.971 59.018 -0.323 0.000 1.410 302 C CB -1.101 26.223 27.740 -0.693 0.000 2.070 302 C HN 0.687 nan 8.230 nan 0.000 0.445 303 Y N 7.321 127.483 120.300 -0.230 0.000 2.436 303 Y HA 0.283 4.832 4.550 -0.002 0.000 0.343 303 Y C -1.124 174.662 175.900 -0.191 0.000 1.008 303 Y CA -1.810 56.199 58.100 -0.151 0.000 1.241 303 Y CB 0.789 39.187 38.460 -0.103 0.000 1.153 303 Y HN 0.583 nan 8.280 nan 0.000 0.521 304 P HA 0.041 nan 4.420 nan 0.000 0.241 304 P C 0.788 178.073 177.300 -0.026 0.000 1.191 304 P CA 1.337 64.392 63.100 -0.075 0.000 0.771 304 P CB 0.568 32.244 31.700 -0.039 0.000 0.929 305 G N 1.571 110.379 108.800 0.013 0.000 2.130 305 G HA2 -0.194 3.765 3.960 -0.002 0.000 0.216 305 G HA3 -0.194 3.765 3.960 -0.002 0.000 0.216 305 G C 0.273 175.189 174.900 0.025 0.000 0.999 305 G CA 0.138 45.258 45.100 0.033 0.000 0.686 305 G HN 0.514 nan 8.290 nan 0.000 0.515 306 N N 0.237 118.937 118.700 -0.000 0.000 2.321 306 N HA 0.436 5.175 4.740 -0.002 0.000 0.242 306 N C 1.437 176.936 175.510 -0.019 0.000 1.141 306 N CA 0.200 53.261 53.050 0.018 0.000 0.864 306 N CB 0.151 38.650 38.487 0.019 0.000 1.100 306 N HN 1.561 nan 8.380 nan 0.000 0.510 307 G N -0.235 108.455 108.800 -0.183 0.000 2.157 307 G HA2 -0.298 3.661 3.960 -0.002 0.000 0.248 307 G HA3 -0.298 3.661 3.960 -0.002 0.000 0.248 307 G C 0.123 174.897 174.900 -0.210 0.000 0.979 307 G CA 0.535 45.422 45.100 -0.355 0.000 0.650 307 G HN 0.777 nan 8.290 nan 0.000 0.529 308 T N -1.546 112.946 114.554 -0.102 0.000 2.918 308 T HA 0.806 5.155 4.350 -0.002 0.000 0.283 308 T C 0.848 175.583 174.700 0.058 0.000 1.001 308 T CA 0.472 62.570 62.100 -0.004 0.000 1.041 308 T CB 2.556 71.447 68.868 0.038 0.000 1.028 308 T HN 1.429 nan 8.240 nan 0.000 0.511 309 G N -0.233 108.632 108.800 0.108 0.000 3.187 309 G HA2 0.549 4.507 3.960 -0.002 0.000 0.175 309 G HA3 0.549 4.507 3.960 -0.002 0.000 0.175 309 G C -2.007 173.107 174.900 0.357 0.000 1.112 309 G CA -0.845 44.349 45.100 0.157 0.000 0.821 309 G HN 0.752 nan 8.290 nan 0.000 0.636 310 Y N 0.471 120.860 120.300 0.149 0.000 2.401 310 Y HA 0.467 5.016 4.550 -0.002 0.000 0.330 310 Y C 0.309 176.276 175.900 0.111 0.000 1.071 310 Y CA -1.083 57.114 58.100 0.161 0.000 1.049 310 Y CB 1.722 40.325 38.460 0.239 0.000 1.239 310 Y HN 0.612 nan 8.280 nan 0.000 0.437 311 V N 2.871 122.737 119.914 -0.080 0.000 3.287 311 V HA 0.337 4.455 4.120 -0.002 0.000 0.306 311 V C 0.417 176.672 176.094 0.268 0.000 1.103 311 V CA -0.817 61.509 62.300 0.043 0.000 1.159 311 V CB 0.462 32.240 31.823 -0.074 0.000 1.036 311 V HN 0.898 nan 8.190 nan 0.000 0.487 312 R N 3.057 123.664 120.500 0.178 0.000 2.538 312 R HA 0.238 4.577 4.340 -0.002 0.000 0.282 312 R C 0.064 176.488 176.300 0.208 0.000 1.009 312 R CA 0.715 56.915 56.100 0.168 0.000 1.063 312 R CB -0.067 30.250 30.300 0.029 0.000 0.945 312 R HN 1.187 nan 8.270 nan 0.000 0.414 313 H N 0.208 119.271 119.070 -0.012 0.000 3.014 313 H HA 0.357 4.912 4.556 -0.002 0.000 0.337 313 H C -1.678 173.617 175.328 -0.055 0.000 1.320 313 H CA -0.923 55.126 56.048 0.002 0.000 1.128 313 H CB 0.752 30.584 29.762 0.116 0.000 1.862 313 H HN 0.270 nan 8.280 nan 0.000 0.536 314 V N 1.814 121.762 119.914 0.057 0.000 2.513 314 V HA 0.081 4.200 4.120 -0.002 0.000 0.299 314 V C 0.460 176.714 176.094 0.267 0.000 1.035 314 V CA -0.381 61.983 62.300 0.108 0.000 0.889 314 V CB 1.602 33.508 31.823 0.139 0.000 0.988 314 V HN 0.788 nan 8.190 nan 0.000 0.440 315 D N 2.524 123.171 120.400 0.411 0.000 2.097 315 D HA -0.076 4.563 4.640 -0.002 0.000 0.195 315 D C 0.945 177.336 176.300 0.152 0.000 0.989 315 D CA 1.632 55.879 54.000 0.410 0.000 0.827 315 D CB 0.066 41.219 40.800 0.588 0.000 0.966 315 D HN 0.553 nan 8.370 nan 0.000 0.456 316 N N -0.181 118.606 118.700 0.145 0.000 2.804 316 N HA 0.138 4.877 4.740 -0.002 0.000 0.251 316 N C -2.352 173.214 175.510 0.092 0.000 1.250 316 N CA -1.634 51.453 53.050 0.062 0.000 0.820 316 N CB 1.551 40.055 38.487 0.028 0.000 1.156 316 N HN -0.157 nan 8.380 nan 0.000 0.512 317 P HA 0.170 nan 4.420 nan 0.000 0.245 317 P C -0.304 177.032 177.300 0.060 0.000 1.203 317 P CA 0.497 63.647 63.100 0.082 0.000 0.792 317 P CB 0.573 32.322 31.700 0.081 0.000 0.997 318 N N -0.181 118.547 118.700 0.048 0.000 2.291 318 N HA 0.192 4.931 4.740 -0.002 0.000 0.244 318 N C 0.712 176.243 175.510 0.035 0.000 1.216 318 N CA 0.340 53.412 53.050 0.037 0.000 0.879 318 N CB 0.304 38.809 38.487 0.029 0.000 1.167 318 N HN 0.060 nan 8.380 nan 0.000 0.515 319 G N 2.403 111.228 108.800 0.043 0.000 2.272 319 G HA2 -0.274 3.685 3.960 -0.002 0.000 0.280 319 G HA3 -0.274 3.685 3.960 -0.002 0.000 0.280 319 G C 0.340 175.268 174.900 0.046 0.000 1.067 319 G CA 0.556 45.683 45.100 0.045 0.000 0.902 319 G HN 0.478 nan 8.290 nan 0.000 0.500 320 D N -1.252 119.177 120.400 0.050 0.000 2.340 320 D HA 0.386 5.025 4.640 -0.002 0.000 0.220 320 D C 1.826 178.208 176.300 0.138 0.000 1.039 320 D CA 0.774 54.812 54.000 0.063 0.000 0.866 320 D CB -0.186 40.638 40.800 0.040 0.000 0.913 320 D HN 1.526 nan 8.370 nan 0.000 0.523 321 G N 0.070 108.957 108.800 0.145 0.000 2.259 321 G HA2 -0.262 3.697 3.960 -0.002 0.000 0.217 321 G HA3 -0.262 3.697 3.960 -0.002 0.000 0.217 321 G C 0.278 175.335 174.900 0.263 0.000 1.001 321 G CA -0.371 44.882 45.100 0.255 0.000 0.627 321 G HN 0.387 nan 8.290 nan 0.000 0.501 322 R N 0.903 121.463 120.500 0.100 0.000 2.316 322 R HA 0.447 4.786 4.340 -0.002 0.000 0.314 322 R C 1.621 177.895 176.300 -0.043 0.000 1.069 322 R CA 0.245 56.281 56.100 -0.107 0.000 0.959 322 R CB 0.441 30.596 30.300 -0.240 0.000 0.987 322 R HN 0.652 nan 8.270 nan 0.000 0.446 323 C N 0.418 119.668 119.300 -0.083 0.000 2.689 323 C HA 0.356 4.814 4.460 -0.002 0.000 0.336 323 C C 0.579 175.619 174.990 0.084 0.000 1.304 323 C CA -0.389 58.518 59.018 -0.184 0.000 1.860 323 C CB 0.159 27.424 27.740 -0.791 0.000 2.405 323 C HN 0.397 nan 8.230 nan 0.000 0.557 324 V N 2.142 122.136 119.914 0.134 0.000 2.638 324 V HA 0.455 4.573 4.120 -0.002 0.000 0.306 324 V C -0.449 175.687 176.094 0.071 0.000 1.052 324 V CA 0.175 62.572 62.300 0.162 0.000 0.885 324 V CB 1.912 33.838 31.823 0.172 0.000 0.999 324 V HN 0.432 nan 8.190 nan 0.000 0.424 325 T N 3.541 117.950 114.554 -0.242 0.000 2.767 325 T HA 0.338 4.687 4.350 -0.002 0.000 0.288 325 T C -0.472 173.829 174.700 -0.665 0.000 0.963 325 T CA -0.153 61.567 62.100 -0.634 0.000 1.019 325 T CB 0.919 69.047 68.868 -1.234 0.000 0.923 325 T HN 0.794 nan 8.240 nan 0.000 0.468 326 C N 6.416 125.365 119.300 -0.585 0.000 2.340 326 C HA 0.743 5.202 4.460 -0.002 0.000 0.323 326 C C -0.654 173.959 174.990 -0.629 0.000 1.260 326 C CA -0.838 57.823 59.018 -0.595 0.000 1.464 326 C CB -1.480 26.072 27.740 -0.314 0.000 2.156 326 C HN 0.868 nan 8.230 nan 0.000 0.476 327 I N 5.748 125.952 120.570 -0.611 0.000 2.465 327 I HA 0.358 4.527 4.170 -0.002 0.000 0.291 327 I C -1.057 174.717 176.117 -0.572 0.000 1.014 327 I CA -0.670 60.275 61.300 -0.593 0.000 1.093 327 I CB 1.768 39.406 38.000 -0.604 0.000 1.267 327 I HN 0.653 nan 8.210 nan 0.000 0.431 328 Y N 6.313 126.230 120.300 -0.638 0.000 2.341 328 Y HA 0.512 5.060 4.550 -0.002 0.000 0.338 328 Y C -1.314 174.284 175.900 -0.502 0.000 0.965 328 Y CA -0.563 57.252 58.100 -0.475 0.000 1.108 328 Y CB 1.106 39.407 38.460 -0.264 0.000 1.180 328 Y HN 0.368 nan 8.280 nan 0.000 0.458 329 Y N 5.666 125.567 120.300 -0.666 0.000 2.419 329 Y HA 0.462 5.011 4.550 -0.002 0.000 0.328 329 Y C 0.091 175.592 175.900 -0.665 0.000 1.162 329 Y CA -0.713 57.079 58.100 -0.515 0.000 1.174 329 Y CB 1.494 39.728 38.460 -0.376 0.000 1.228 329 Y HN 0.590 nan 8.280 nan 0.000 0.473 330 L N 1.921 123.083 121.223 -0.101 0.000 3.333 330 L HA 0.264 4.603 4.340 -0.002 0.000 0.299 330 L C -0.575 176.469 176.870 0.290 0.000 1.256 330 L CA 0.009 54.858 54.840 0.016 0.000 1.037 330 L CB 0.168 42.287 42.059 0.099 0.000 1.423 330 L HN 0.611 nan 8.230 nan 0.000 0.605 331 N N 1.983 120.823 118.700 0.233 0.000 2.589 331 N HA 0.160 4.899 4.740 -0.002 0.000 0.232 331 N C -0.320 175.392 175.510 0.336 0.000 1.015 331 N CA -0.321 52.895 53.050 0.277 0.000 0.931 331 N CB 1.299 39.855 38.487 0.114 0.000 1.150 331 N HN 0.002 nan 8.380 nan 0.000 0.512 332 K N 1.491 122.032 120.400 0.235 0.000 2.484 332 K HA -0.064 4.255 4.320 -0.002 0.000 0.280 332 K C -0.027 176.624 176.600 0.084 0.000 1.013 332 K CA 0.443 56.728 56.287 -0.003 0.000 1.029 332 K CB 0.376 32.760 32.500 -0.193 0.000 0.902 332 K HN 0.507 nan 8.250 nan 0.000 0.481 333 D N 1.292 121.726 120.400 0.058 0.000 2.751 333 D HA -0.255 4.384 4.640 -0.002 0.000 0.233 333 D C -0.196 176.161 176.300 0.095 0.000 1.149 333 D CA 0.715 54.744 54.000 0.049 0.000 0.682 333 D CB -1.002 39.791 40.800 -0.013 0.000 1.068 333 D HN 0.577 nan 8.370 nan 0.000 0.429 334 W N 2.621 123.917 121.300 -0.007 0.000 2.308 334 W HA 0.152 4.810 4.660 -0.003 0.000 0.324 334 W C -0.156 176.346 176.519 -0.029 0.000 1.387 334 W CA 0.312 57.645 57.345 -0.018 0.000 1.250 334 W CB 0.560 30.002 29.460 -0.029 0.000 1.257 334 W HN 0.073 nan 8.180 nan 0.000 0.554 335 D N 4.158 124.305 120.400 -0.423 0.000 2.471 335 D HA 0.352 4.991 4.640 -0.002 0.000 0.245 335 D C 0.489 176.565 176.300 -0.372 0.000 1.116 335 D CA -0.551 53.289 54.000 -0.266 0.000 0.853 335 D CB 1.221 41.922 40.800 -0.165 0.000 1.123 335 D HN 0.329 nan 8.370 nan 0.000 0.540 336 A N 3.124 125.886 122.820 -0.097 0.000 2.067 336 A HA -0.147 4.172 4.320 -0.002 0.000 0.219 336 A C 1.892 179.460 177.584 -0.027 0.000 1.158 336 A CA 0.746 52.800 52.037 0.029 0.000 0.661 336 A CB -0.240 18.863 19.000 0.171 0.000 0.801 336 A HN 0.356 nan 8.150 nan 0.000 0.452 337 K N -0.344 120.021 120.400 -0.058 0.000 2.211 337 K HA 0.011 4.330 4.320 -0.002 0.000 0.203 337 K C 1.691 178.238 176.600 -0.088 0.000 1.050 337 K CA 1.086 57.342 56.287 -0.052 0.000 0.945 337 K CB -0.209 32.263 32.500 -0.047 0.000 0.732 337 K HN 0.396 nan 8.250 nan 0.000 0.451 338 V N -0.578 119.248 119.914 -0.147 0.000 2.795 338 V HA 0.020 4.139 4.120 -0.002 0.000 0.243 338 V C 1.579 177.564 176.094 -0.182 0.000 1.069 338 V CA 1.067 63.263 62.300 -0.174 0.000 1.089 338 V CB 0.425 32.129 31.823 -0.199 0.000 0.756 338 V HN 0.087 nan 8.190 nan 0.000 0.471 339 S N -1.185 114.349 115.700 -0.277 0.000 2.540 339 S HA 0.475 4.944 4.470 -0.002 0.000 0.222 339 S C 1.073 175.709 174.600 0.059 0.000 1.008 339 S CA 0.542 58.551 58.200 -0.318 0.000 0.939 339 S CB 0.768 63.289 63.200 -1.130 0.000 0.865 339 S HN 0.836 nan 8.310 nan 0.000 0.499 340 G N 1.570 110.461 108.800 0.151 0.000 2.547 340 G HA2 -0.008 3.951 3.960 -0.002 0.000 0.271 340 G HA3 -0.008 3.951 3.960 -0.002 0.000 0.271 340 G C 0.718 175.835 174.900 0.362 0.000 1.209 340 G CA -0.156 45.101 45.100 0.262 0.000 0.959 340 G HN 1.414 nan 8.290 nan 0.000 0.563 341 G N -1.213 107.696 108.800 0.182 0.000 2.179 341 G HA2 -0.096 3.863 3.960 -0.002 0.000 0.257 341 G HA3 -0.096 3.863 3.960 -0.002 0.000 0.257 341 G C 0.547 175.393 174.900 -0.090 0.000 1.010 341 G CA 0.952 46.068 45.100 0.028 0.000 0.736 341 G HN 1.573 nan 8.290 nan 0.000 0.513 342 I N 0.139 120.696 120.570 -0.022 0.000 2.710 342 I HA 0.254 4.423 4.170 -0.002 0.000 0.286 342 I C 0.896 176.925 176.117 -0.148 0.000 1.181 342 I CA -0.539 60.704 61.300 -0.095 0.000 1.430 342 I CB 0.647 38.617 38.000 -0.050 0.000 1.367 342 I HN 0.212 nan 8.210 nan 0.000 0.577 343 L N 8.459 129.571 121.223 -0.185 0.000 2.315 343 L HA 0.323 4.662 4.340 -0.002 0.000 0.283 343 L C -0.046 176.725 176.870 -0.166 0.000 1.089 343 L CA 0.207 54.965 54.840 -0.137 0.000 0.833 343 L CB 0.342 42.334 42.059 -0.112 0.000 1.170 343 L HN 0.555 nan 8.230 nan 0.000 0.442 344 R N 6.358 126.746 120.500 -0.186 0.000 2.295 344 R HA 0.625 4.964 4.340 -0.002 0.000 0.324 344 R C -1.280 174.764 176.300 -0.427 0.000 0.968 344 R CA -0.521 55.370 56.100 -0.348 0.000 0.837 344 R CB 0.664 30.671 30.300 -0.488 0.000 1.133 344 R HN 0.777 nan 8.270 nan 0.000 0.450 345 I N 4.489 124.793 120.570 -0.444 0.000 2.562 345 I HA 0.344 4.512 4.170 -0.002 0.000 0.301 345 I C -0.767 175.097 176.117 -0.421 0.000 1.003 345 I CA -1.005 60.084 61.300 -0.352 0.000 1.127 345 I CB 1.764 39.569 38.000 -0.326 0.000 1.304 345 I HN 0.605 nan 8.210 nan 0.000 0.446 346 F N 4.487 124.464 119.950 0.045 0.000 2.449 346 F HA 0.382 4.909 4.527 -0.001 0.000 0.344 346 F C -2.270 173.576 175.800 0.078 0.000 1.180 346 F CA -2.248 55.812 58.000 0.099 0.000 1.209 346 F CB 0.327 39.387 39.000 0.100 0.000 1.440 346 F HN 0.123 nan 8.300 nan 0.000 0.526 347 P HA -0.111 nan 4.420 nan 0.000 0.263 347 P C 0.249 177.656 177.300 0.178 0.000 1.175 347 P CA 0.230 63.427 63.100 0.163 0.000 0.761 347 P CB 0.611 32.384 31.700 0.121 0.000 0.794 348 E N 2.563 122.868 120.200 0.175 0.000 2.481 348 E HA 0.079 4.427 4.350 -0.002 0.000 0.263 348 E C 0.608 177.280 176.600 0.120 0.000 0.992 348 E CA 0.237 56.726 56.400 0.147 0.000 0.938 348 E CB -0.119 29.665 29.700 0.140 0.000 0.933 348 E HN 0.724 nan 8.360 nan 0.000 0.453 349 G N 4.314 113.174 108.800 0.100 0.000 2.130 349 G HA2 -0.305 3.654 3.960 -0.002 0.000 0.234 349 G HA3 -0.305 3.654 3.960 -0.002 0.000 0.234 349 G C -0.310 174.643 174.900 0.088 0.000 0.562 349 G CA 1.170 46.320 45.100 0.083 0.000 1.039 349 G HN 0.430 nan 8.290 nan 0.000 0.378 350 K N 0.682 121.145 120.400 0.105 0.000 2.468 350 K HA 0.664 4.982 4.320 -0.002 0.000 0.252 350 K C 0.082 176.736 176.600 0.090 0.000 0.932 350 K CA -0.510 55.829 56.287 0.087 0.000 0.794 350 K CB 1.582 34.134 32.500 0.085 0.000 1.241 350 K HN 0.628 nan 8.250 nan 0.000 0.428 351 A N 3.921 126.771 122.820 0.050 0.000 2.376 351 A HA 0.150 4.469 4.320 -0.002 0.000 0.298 351 A C 0.346 177.905 177.584 -0.041 0.000 1.271 351 A CA 0.062 52.112 52.037 0.022 0.000 0.926 351 A CB 0.029 19.034 19.000 0.007 0.000 1.141 351 A HN 0.934 nan 8.150 nan 0.000 0.539 352 Q N 2.963 122.702 119.800 -0.103 0.000 1.898 352 Q HA 0.306 4.645 4.340 -0.002 0.000 0.153 352 Q C -0.011 175.974 176.000 -0.024 0.000 0.491 352 Q CA -0.263 55.559 55.803 0.031 0.000 0.755 352 Q CB 0.122 29.013 28.738 0.256 0.000 0.957 352 Q HN 0.701 nan 8.270 nan 0.000 0.334 353 F N 1.563 121.501 119.950 -0.021 0.000 2.370 353 F HA 0.854 5.380 4.527 -0.003 0.000 0.324 353 F C -0.283 175.391 175.800 -0.210 0.000 1.116 353 F CA -1.008 56.852 58.000 -0.232 0.000 1.123 353 F CB 0.984 39.641 39.000 -0.571 0.000 1.238 353 F HN 0.284 nan 8.300 nan 0.000 0.536 354 A N 1.621 124.437 122.820 -0.007 0.000 2.318 354 A HA 0.501 4.820 4.320 -0.002 0.000 0.324 354 A C -1.371 176.181 177.584 -0.052 0.000 1.170 354 A CA -0.745 51.268 52.037 -0.039 0.000 0.810 354 A CB 0.529 19.473 19.000 -0.094 0.000 1.198 354 A HN 0.728 nan 8.150 nan 0.000 0.484 355 D N 2.039 122.435 120.400 -0.008 0.000 2.329 355 D HA 0.500 5.139 4.640 -0.002 0.000 0.232 355 D C -0.586 175.669 176.300 -0.075 0.000 1.088 355 D CA 0.433 54.404 54.000 -0.047 0.000 0.835 355 D CB 1.155 41.962 40.800 0.011 0.000 1.078 355 D HN 0.411 nan 8.370 nan 0.000 0.495 356 I N 1.975 122.472 120.570 -0.121 0.000 2.389 356 I HA 0.165 4.333 4.170 -0.002 0.000 0.288 356 I C 0.498 176.484 176.117 -0.219 0.000 0.999 356 I CA -0.736 60.477 61.300 -0.144 0.000 1.129 356 I CB 1.655 39.570 38.000 -0.141 0.000 1.288 356 I HN 0.044 nan 8.210 nan 0.000 0.444 357 E N 7.686 127.770 120.200 -0.193 0.000 2.360 357 E HA 0.127 4.476 4.350 -0.002 0.000 0.269 357 E C -1.958 174.313 176.600 -0.548 0.000 1.022 357 E CA -1.479 54.782 56.400 -0.231 0.000 0.887 357 E CB 0.686 30.358 29.700 -0.047 0.000 0.990 357 E HN 0.324 nan 8.360 nan 0.000 0.426 358 P HA 0.011 nan 4.420 nan 0.000 0.225 358 P C -0.881 175.991 177.300 -0.713 0.000 1.768 358 P CA 0.185 62.463 63.100 -1.369 0.000 0.943 358 P CB -0.078 30.878 31.700 -1.241 0.000 1.936 359 K N 0.921 121.081 120.400 -0.400 0.000 2.326 359 K HA 0.119 4.437 4.320 -0.002 0.000 0.275 359 K C 0.363 176.967 176.600 0.006 0.000 1.018 359 K CA -0.694 55.549 56.287 -0.073 0.000 0.962 359 K CB 0.329 32.817 32.500 -0.020 0.000 0.953 359 K HN 0.154 nan 8.250 nan 0.000 0.475 360 F N 3.214 123.144 119.950 -0.034 0.000 2.579 360 F HA -0.227 4.299 4.527 -0.002 0.000 0.397 360 F C 0.939 176.701 175.800 -0.064 0.000 1.027 360 F CA 1.141 59.114 58.000 -0.045 0.000 1.217 360 F CB 0.096 39.107 39.000 0.019 0.000 0.986 360 F HN 0.815 nan 8.300 nan 0.000 0.551 361 D N 2.502 122.385 120.400 -0.861 0.000 3.076 361 D HA -0.297 4.342 4.640 -0.002 0.000 0.218 361 D C 0.195 176.405 176.300 -0.151 0.000 1.156 361 D CA 1.134 54.793 54.000 -0.568 0.000 0.921 361 D CB -0.825 39.690 40.800 -0.474 0.000 1.113 361 D HN 0.765 nan 8.370 nan 0.000 0.418 362 R N 0.302 120.688 120.500 -0.190 0.000 2.308 362 R HA 0.507 4.845 4.340 -0.002 0.000 0.305 362 R C -0.734 175.556 176.300 -0.016 0.000 1.053 362 R CA -0.632 55.460 56.100 -0.014 0.000 0.957 362 R CB 0.624 30.946 30.300 0.037 0.000 1.022 362 R HN 0.144 nan 8.270 nan 0.000 0.461 363 L N 5.465 126.685 121.223 -0.005 0.000 2.317 363 L HA 0.525 4.864 4.340 -0.002 0.000 0.281 363 L C -1.657 175.073 176.870 -0.233 0.000 1.024 363 L CA -0.770 53.955 54.840 -0.192 0.000 0.810 363 L CB 1.659 43.426 42.059 -0.486 0.000 1.240 363 L HN 0.695 nan 8.230 nan 0.000 0.427 364 L N 4.553 125.559 121.223 -0.361 0.000 2.386 364 L HA 0.703 5.042 4.340 -0.002 0.000 0.271 364 L C -1.727 174.845 176.870 -0.497 0.000 0.993 364 L CA -0.044 54.668 54.840 -0.213 0.000 0.819 364 L CB 1.759 43.832 42.059 0.024 0.000 1.294 364 L HN 0.489 nan 8.230 nan 0.000 0.414 365 F N 5.082 124.967 119.950 -0.108 0.000 2.532 365 F HA 0.769 5.295 4.527 -0.002 0.000 0.321 365 F C -0.500 175.230 175.800 -0.117 0.000 1.089 365 F CA -0.421 57.447 58.000 -0.220 0.000 0.926 365 F CB 1.867 40.708 39.000 -0.266 0.000 1.168 365 F HN 0.476 nan 8.300 nan 0.000 0.459 366 F N -1.279 118.636 119.950 -0.058 0.000 2.654 366 F HA 0.591 5.117 4.527 -0.002 0.000 0.308 366 F C -1.519 174.264 175.800 -0.030 0.000 1.108 366 F CA -2.271 55.638 58.000 -0.152 0.000 0.957 366 F CB 0.617 39.543 39.000 -0.123 0.000 1.309 366 F HN 0.411 nan 8.300 nan 0.000 0.446 367 W N 1.673 123.145 121.300 0.287 0.000 2.264 367 W HA 0.320 4.979 4.660 -0.001 0.000 0.331 367 W C 0.965 177.651 176.519 0.278 0.000 1.364 367 W CA -0.383 57.088 57.345 0.209 0.000 1.253 367 W CB 0.755 30.349 29.460 0.224 0.000 1.215 367 W HN 0.650 nan 8.180 nan 0.000 0.561 368 S N 0.719 116.671 115.700 0.420 0.000 2.496 368 S HA -0.131 4.338 4.470 -0.002 0.000 0.224 368 S C 0.580 175.390 174.600 0.349 0.000 0.996 368 S CA 0.594 59.008 58.200 0.357 0.000 0.927 368 S CB -0.429 62.925 63.200 0.257 0.000 0.774 368 S HN 0.633 nan 8.310 nan 0.000 0.524 369 D N 1.735 122.320 120.400 0.309 0.000 2.403 369 D HA 0.020 4.659 4.640 -0.002 0.000 0.278 369 D C 1.398 177.842 176.300 0.240 0.000 1.230 369 D CA -0.660 53.476 54.000 0.226 0.000 1.062 369 D CB 0.076 40.970 40.800 0.156 0.000 1.119 369 D HN 0.117 nan 8.370 nan 0.000 0.557 370 R N -0.279 120.326 120.500 0.175 0.000 2.328 370 R HA -0.027 4.312 4.340 -0.002 0.000 0.207 370 R C 1.570 177.975 176.300 0.175 0.000 1.056 370 R CA 0.512 56.705 56.100 0.155 0.000 1.016 370 R CB -0.365 30.000 30.300 0.108 0.000 0.872 370 R HN 0.309 nan 8.270 nan 0.000 0.471 371 R N 0.417 121.044 120.500 0.212 0.000 2.193 371 R HA 0.033 4.372 4.340 -0.002 0.000 0.229 371 R C 0.062 176.521 176.300 0.264 0.000 1.110 371 R CA 0.940 57.184 56.100 0.240 0.000 0.988 371 R CB -0.019 30.463 30.300 0.304 0.000 0.871 371 R HN 0.258 nan 8.270 nan 0.000 0.458 372 N N 0.499 119.374 118.700 0.293 0.000 2.790 372 N HA 0.227 4.966 4.740 -0.002 0.000 0.256 372 N C -2.793 172.889 175.510 0.287 0.000 1.409 372 N CA -1.411 51.788 53.050 0.248 0.000 0.799 372 N CB 1.738 40.362 38.487 0.228 0.000 1.170 372 N HN -0.072 nan 8.380 nan 0.000 0.507 373 P HA 0.094 nan 4.420 nan 0.000 0.269 373 P C -0.384 177.088 177.300 0.286 0.000 1.209 373 P CA 0.551 63.761 63.100 0.182 0.000 0.776 373 P CB 0.587 32.358 31.700 0.117 0.000 0.876 374 H N 0.046 119.102 119.070 -0.022 0.000 2.981 374 H HA 0.617 5.172 4.556 -0.002 0.000 0.327 374 H C -1.334 174.013 175.328 0.031 0.000 1.342 374 H CA -0.926 55.097 56.048 -0.041 0.000 1.123 374 H CB 1.815 31.392 29.762 -0.308 0.000 1.851 374 H HN 0.544 nan 8.280 nan 0.000 0.531 375 E N 0.547 120.846 120.200 0.164 0.000 2.412 375 E HA 0.506 4.854 4.350 -0.002 0.000 0.279 375 E C -1.764 174.934 176.600 0.163 0.000 0.984 375 E CA -1.064 55.476 56.400 0.234 0.000 0.788 375 E CB 2.689 32.524 29.700 0.225 0.000 1.277 375 E HN 0.283 nan 8.360 nan 0.000 0.455 376 V N 2.259 122.279 119.914 0.177 0.000 2.347 376 V HA 0.200 4.319 4.120 -0.002 0.000 0.280 376 V C 0.029 176.105 176.094 -0.030 0.000 1.021 376 V CA -0.678 61.616 62.300 -0.009 0.000 0.847 376 V CB 1.051 32.759 31.823 -0.193 0.000 0.990 376 V HN 0.601 nan 8.190 nan 0.000 0.444 377 Q N 5.237 124.998 119.800 -0.064 0.000 2.421 377 Q HA 0.215 4.554 4.340 -0.002 0.000 0.255 377 Q C -2.322 173.630 176.000 -0.080 0.000 1.013 377 Q CA -1.594 54.182 55.803 -0.045 0.000 0.895 377 Q CB 0.211 28.932 28.738 -0.029 0.000 1.271 377 Q HN 0.452 nan 8.270 nan 0.000 0.460 378 P HA -0.112 nan 4.420 nan 0.000 0.261 378 P C -1.405 175.690 177.300 -0.342 0.000 1.165 378 P CA 0.617 63.584 63.100 -0.222 0.000 0.759 378 P CB 0.399 31.963 31.700 -0.225 0.000 0.772 379 A N 3.444 126.051 122.820 -0.354 0.000 2.304 379 A HA 0.436 4.755 4.320 -0.002 0.000 0.323 379 A C -0.565 176.805 177.584 -0.358 0.000 1.195 379 A CA -0.349 51.580 52.037 -0.180 0.000 0.826 379 A CB 0.308 19.311 19.000 0.004 0.000 1.184 379 A HN 0.580 nan 8.150 nan 0.000 0.496 380 Y N 1.143 121.498 120.300 0.091 0.000 2.531 380 Y HA 0.519 5.068 4.550 -0.002 0.000 0.249 380 Y C 0.984 176.879 175.900 -0.009 0.000 1.168 380 Y CA 0.690 58.801 58.100 0.018 0.000 1.226 380 Y CB 0.551 38.992 38.460 -0.031 0.000 1.177 380 Y HN 0.804 nan 8.280 nan 0.000 0.527 381 A N -0.606 122.297 122.820 0.139 0.000 2.556 381 A HA 0.607 4.926 4.320 -0.002 0.000 0.294 381 A C -0.298 177.422 177.584 0.226 0.000 1.091 381 A CA -0.787 51.310 52.037 0.101 0.000 0.704 381 A CB 0.425 19.367 19.000 -0.095 0.000 1.300 381 A HN -0.000 nan 8.150 nan 0.000 0.406 382 T N 1.689 116.306 114.554 0.104 0.000 2.871 382 T HA 0.282 4.630 4.350 -0.002 0.000 0.296 382 T C 0.210 174.902 174.700 -0.013 0.000 0.998 382 T CA 0.668 62.731 62.100 -0.061 0.000 1.162 382 T CB -0.225 68.516 68.868 -0.211 0.000 0.947 382 T HN 0.558 nan 8.240 nan 0.000 0.536 383 R N 2.982 123.347 120.500 -0.226 0.000 2.483 383 R HA 0.353 4.692 4.340 -0.002 0.000 0.303 383 R C -1.589 174.525 176.300 -0.310 0.000 0.987 383 R CA -0.609 55.309 56.100 -0.303 0.000 0.881 383 R CB 0.911 30.992 30.300 -0.365 0.000 1.177 383 R HN 0.635 nan 8.270 nan 0.000 0.451 384 Y N 1.861 122.136 120.300 -0.041 0.000 2.420 384 Y HA 0.730 5.279 4.550 -0.003 0.000 0.334 384 Y C 0.319 176.230 175.900 0.018 0.000 1.094 384 Y CA -0.462 57.647 58.100 0.016 0.000 1.126 384 Y CB 2.402 40.880 38.460 0.029 0.000 1.217 384 Y HN 0.711 nan 8.280 nan 0.000 0.462 385 A N 2.700 125.632 122.820 0.187 0.000 2.606 385 A HA 0.831 5.149 4.320 -0.002 0.000 0.293 385 A C -1.718 175.841 177.584 -0.041 0.000 1.082 385 A CA -0.694 51.326 52.037 -0.028 0.000 0.685 385 A CB 1.282 20.200 19.000 -0.136 0.000 1.284 385 A HN 0.677 nan 8.150 nan 0.000 0.408 386 I N 1.199 121.680 120.570 -0.148 0.000 2.466 386 I HA 0.462 4.630 4.170 -0.002 0.000 0.289 386 I C -0.582 175.359 176.117 -0.294 0.000 1.026 386 I CA -0.288 60.924 61.300 -0.148 0.000 1.078 386 I CB 2.469 40.444 38.000 -0.042 0.000 1.249 386 I HN 0.577 nan 8.210 nan 0.000 0.429 387 T N 5.338 119.656 114.554 -0.393 0.000 2.824 387 T HA 0.596 4.945 4.350 -0.002 0.000 0.282 387 T C -0.505 173.813 174.700 -0.635 0.000 0.993 387 T CA -0.485 61.232 62.100 -0.639 0.000 0.967 387 T CB 2.347 70.663 68.868 -0.920 0.000 0.960 387 T HN 0.166 nan 8.240 nan 0.000 0.441 388 V N 3.099 122.631 119.914 -0.637 0.000 2.823 388 V HA 0.559 4.678 4.120 -0.002 0.000 0.312 388 V C -1.028 174.673 176.094 -0.655 0.000 1.072 388 V CA -0.915 61.080 62.300 -0.508 0.000 0.937 388 V CB 2.191 33.789 31.823 -0.375 0.000 1.013 388 V HN 0.788 nan 8.190 nan 0.000 0.430 389 W N 2.793 123.857 121.300 -0.393 0.000 2.573 389 W HA 0.557 5.216 4.660 -0.001 0.000 0.326 389 W C -1.025 175.075 176.519 -0.698 0.000 1.049 389 W CA -0.685 56.398 57.345 -0.436 0.000 1.220 389 W CB 1.626 30.855 29.460 -0.384 0.000 1.373 389 W HN 0.495 nan 8.180 nan 0.000 0.507 390 Y N 1.311 121.546 120.300 -0.108 0.000 2.361 390 Y HA 0.348 4.897 4.550 -0.002 0.000 0.332 390 Y C -0.097 175.676 175.900 -0.213 0.000 1.101 390 Y CA -0.548 57.476 58.100 -0.126 0.000 1.137 390 Y CB 1.044 39.495 38.460 -0.014 0.000 1.207 390 Y HN 0.096 nan 8.280 nan 0.000 0.463 391 F N 1.455 121.506 119.950 0.168 0.000 2.404 391 F HA 0.191 4.717 4.527 -0.002 0.000 0.339 391 F C 0.256 176.091 175.800 0.057 0.000 1.105 391 F CA -0.839 57.206 58.000 0.076 0.000 1.087 391 F CB 0.915 39.944 39.000 0.048 0.000 1.143 391 F HN 0.466 nan 8.300 nan 0.000 0.491 392 D N 2.164 122.668 120.400 0.173 0.000 2.308 392 D HA 0.360 4.999 4.640 -0.002 0.000 0.251 392 D C 0.780 177.172 176.300 0.153 0.000 1.127 392 D CA -0.025 54.050 54.000 0.125 0.000 0.876 392 D CB 1.688 42.511 40.800 0.039 0.000 1.176 392 D HN 0.572 nan 8.370 nan 0.000 0.446 393 A N 3.867 126.767 122.820 0.133 0.000 1.877 393 A HA -0.209 4.110 4.320 -0.002 0.000 0.216 393 A C 1.871 179.495 177.584 0.067 0.000 1.186 393 A CA 1.687 53.777 52.037 0.087 0.000 0.620 393 A CB -0.621 18.423 19.000 0.073 0.000 0.822 393 A HN 0.844 nan 8.150 nan 0.000 0.443 394 D N -0.852 119.597 120.400 0.082 0.000 2.097 394 D HA -0.181 4.457 4.640 -0.002 0.000 0.197 394 D C 1.921 178.257 176.300 0.059 0.000 0.984 394 D CA 1.464 55.502 54.000 0.062 0.000 0.826 394 D CB -0.177 40.662 40.800 0.064 0.000 0.973 394 D HN 0.635 nan 8.370 nan 0.000 0.460 395 E N 0.025 120.276 120.200 0.086 0.000 2.085 395 E HA -0.248 4.101 4.350 -0.002 0.000 0.194 395 E C 2.252 178.886 176.600 0.057 0.000 0.994 395 E CA 0.909 57.355 56.400 0.077 0.000 0.801 395 E CB 0.038 29.794 29.700 0.094 0.000 0.743 395 E HN -0.007 nan 8.360 nan 0.000 0.453 396 R N 0.482 121.016 120.500 0.057 0.000 2.090 396 R HA -0.005 4.333 4.340 -0.002 0.000 0.228 396 R C 1.985 178.257 176.300 -0.048 0.000 1.110 396 R CA 1.559 57.654 56.100 -0.009 0.000 0.973 396 R CB -0.735 29.516 30.300 -0.082 0.000 0.869 396 R HN 0.203 nan 8.270 nan 0.000 0.440 397 A N 1.534 124.339 122.820 -0.026 0.000 1.883 397 A HA -0.218 4.101 4.320 -0.002 0.000 0.217 397 A C 2.054 179.625 177.584 -0.021 0.000 1.186 397 A CA 1.928 53.948 52.037 -0.029 0.000 0.624 397 A CB -0.592 18.401 19.000 -0.012 0.000 0.822 397 A HN 0.551 nan 8.150 nan 0.000 0.444 398 R N -0.940 119.557 120.500 -0.005 0.000 2.276 398 R HA 0.381 4.720 4.340 -0.002 0.000 0.196 398 R C 1.893 178.190 176.300 -0.005 0.000 0.961 398 R CA 0.986 57.085 56.100 -0.003 0.000 1.024 398 R CB -0.359 29.945 30.300 0.007 0.000 0.940 398 R HN 0.295 nan 8.270 nan 0.000 0.480 399 A N 1.959 124.775 122.820 -0.006 0.000 1.929 399 A HA -0.066 4.253 4.320 -0.002 0.000 0.216 399 A C 1.640 179.209 177.584 -0.024 0.000 1.176 399 A CA 1.029 53.062 52.037 -0.008 0.000 0.628 399 A CB -0.129 18.870 19.000 -0.000 0.000 0.816 399 A HN 0.099 nan 8.150 nan 0.000 0.444 400 K N 0.090 120.466 120.400 -0.040 0.000 2.152 400 K HA -0.076 4.243 4.320 -0.002 0.000 0.206 400 K C 1.785 178.366 176.600 -0.033 0.000 1.048 400 K CA 1.342 57.600 56.287 -0.048 0.000 0.933 400 K CB -0.987 31.477 32.500 -0.062 0.000 0.721 400 K HN 0.388 nan 8.250 nan 0.000 0.447 401 V N 1.030 120.930 119.914 -0.023 0.000 2.221 401 V HA -0.175 3.944 4.120 -0.002 0.000 0.242 401 V C 1.635 177.720 176.094 -0.014 0.000 1.041 401 V CA 1.217 63.506 62.300 -0.017 0.000 0.995 401 V CB -0.539 31.277 31.823 -0.011 0.000 0.635 401 V HN 0.326 nan 8.190 nan 0.000 0.448 410 V N 0.386 120.282 119.914 -0.029 0.000 3.431 410 V HA 0.436 4.554 4.120 -0.002 0.000 0.303 410 V C 0.527 176.606 176.094 -0.024 0.000 1.179 410 V CA 0.508 62.791 62.300 -0.029 0.000 1.284 410 V CB -1.147 30.657 31.823 -0.032 0.000 1.036 410 V HN 0.387 nan 8.190 nan 0.000 0.425 411 R N 0.302 120.789 120.500 -0.021 0.000 2.561 411 R HA 0.717 5.056 4.340 -0.002 0.000 0.297 411 R C -1.446 174.844 176.300 -0.017 0.000 0.969 411 R CA -0.419 55.671 56.100 -0.018 0.000 0.879 411 R CB 2.427 32.718 30.300 -0.016 0.000 1.178 411 R HN 0.226 nan 8.270 nan 0.000 0.445 412 V N 0.000 119.905 119.914 -0.015 0.000 2.409 412 V HA 0.000 4.119 4.120 -0.002 0.000 0.244 412 V CA 0.000 62.292 62.300 -0.014 0.000 1.235 412 V CB 0.000 31.815 31.823 -0.013 0.000 1.184 412 V HN 0.000 nan 8.190 nan 0.000 0.556