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 1tzd_1_B DATA FIRST_RESID 203 DATA SEQUENCE GLILKRSSEP EHYCXVRLXA DVLRGCVPAF HGVVXXXXXX XLQLQDLLDG DATA SEQUENCE FDGPCVLDCK XGVRTYLEEE LTKARERPKL RKDXYKKXLA VDPEAPTEEE DATA SEQUENCE HAXXXXXXPR YXQWREGISS STTLGFRIEG IKKADGSCST DFKTTRSREQ DATA SEQUENCE VTRVFEEFXQ GDAEVLKRYL NRLQQIRDTL EISDFFRRHE VIGSSLLFVH DATA SEQUENCE DHCHRAGVWL IDFGKTTPLP NGQILDHRRP WEEGNREDGY LLGLDNLIGI DATA SEQUENCE LANLA 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 203 G HA2 0.000 nan 3.960 nan 0.000 0.244 203 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 203 G C 0.000 174.908 174.900 0.013 0.000 0.946 203 G CA 0.000 45.106 45.100 0.009 0.000 0.502 204 L N 2.595 123.828 121.223 0.017 0.000 2.420 204 L HA 0.349 4.689 4.340 0.000 0.000 0.260 204 L C 0.523 177.414 176.870 0.035 0.000 1.508 204 L CA -0.535 54.327 54.840 0.036 0.000 0.835 204 L CB 0.878 42.954 42.059 0.029 0.000 1.018 204 L HN 0.317 nan 8.230 nan 0.000 0.520 205 I N 1.230 121.817 120.570 0.028 0.000 3.205 205 I HA -0.059 4.111 4.170 0.000 0.000 0.287 205 I C 0.041 176.184 176.117 0.044 0.000 1.266 205 I CA 0.551 61.868 61.300 0.028 0.000 1.378 205 I CB 0.703 38.714 38.000 0.018 0.000 1.347 205 I HN 0.384 nan 8.210 nan 0.000 0.603 206 L N 5.191 126.440 121.223 0.043 0.000 2.362 206 L HA 0.483 4.823 4.340 0.000 0.000 0.275 206 L C -0.610 176.293 176.870 0.056 0.000 0.998 206 L CA -0.572 54.301 54.840 0.054 0.000 0.820 206 L CB 1.296 43.381 42.059 0.044 0.000 1.270 206 L HN 0.542 nan 8.230 nan 0.000 0.415 207 K N 3.466 123.910 120.400 0.073 0.000 2.378 207 K HA 0.571 4.891 4.320 0.000 0.000 0.252 207 K C -1.257 175.387 176.600 0.072 0.000 0.931 207 K CA -0.882 55.447 56.287 0.070 0.000 0.794 207 K CB 1.694 34.242 32.500 0.080 0.000 1.181 207 K HN 0.562 nan 8.250 nan 0.000 0.425 208 R N 1.129 121.664 120.500 0.057 0.000 2.428 208 R HA 0.451 4.792 4.340 0.000 0.000 0.294 208 R C -0.486 175.844 176.300 0.050 0.000 1.000 208 R CA -0.620 55.509 56.100 0.048 0.000 0.960 208 R CB 1.470 31.792 30.300 0.036 0.000 1.076 208 R HN 0.705 nan 8.270 nan 0.000 0.475 209 S N -1.026 114.698 115.700 0.040 0.000 2.656 209 S HA 0.474 4.945 4.470 0.000 0.000 0.273 209 S C -0.026 174.593 174.600 0.031 0.000 1.168 209 S CA -0.449 57.780 58.200 0.047 0.000 0.817 209 S CB 1.821 65.063 63.200 0.070 0.000 1.146 209 S HN 0.389 nan 8.310 nan 0.000 0.475 210 S N -0.395 115.337 115.700 0.053 0.000 2.694 210 S HA 0.391 4.861 4.470 0.000 0.000 0.225 210 S C 0.855 175.498 174.600 0.072 0.000 1.012 210 S CA 1.060 59.289 58.200 0.049 0.000 0.896 210 S CB -0.097 63.136 63.200 0.055 0.000 0.838 210 S HN 0.828 nan 8.310 nan 0.000 0.604 211 E N -1.115 119.159 120.200 0.123 0.000 1.964 211 E HA 0.204 4.554 4.350 0.000 0.000 0.242 211 E C -1.985 174.745 176.600 0.218 0.000 1.079 211 E CA 0.246 56.752 56.400 0.176 0.000 1.600 211 E CB -0.462 29.305 29.700 0.112 0.000 3.831 211 E HN 0.224 nan 8.360 nan 0.000 0.963 212 P HA -0.138 nan 4.420 nan 0.000 0.213 212 P C 1.028 178.494 177.300 0.275 0.000 1.170 212 P CA 1.970 65.205 63.100 0.225 0.000 0.898 212 P CB 0.071 31.873 31.700 0.169 0.000 0.787 213 E N -1.770 118.555 120.200 0.207 0.000 2.204 213 E HA -0.280 4.070 4.350 0.000 0.000 0.195 213 E C 2.016 178.653 176.600 0.060 0.000 0.990 213 E CA 0.945 57.447 56.400 0.170 0.000 0.821 213 E CB -0.297 29.498 29.700 0.158 0.000 0.750 213 E HN 0.271 nan 8.360 nan 0.000 0.477 214 H N -0.732 118.330 119.070 -0.014 0.000 2.307 214 H HA -0.169 4.387 4.556 0.000 0.000 0.303 214 H C 1.840 177.090 175.328 -0.131 0.000 1.073 214 H CA 2.009 57.976 56.048 -0.135 0.000 1.338 214 H CB -0.680 29.075 29.762 -0.013 0.000 1.389 214 H HN 0.332 nan 8.280 nan 0.000 0.503 215 Y N 0.788 120.988 120.300 -0.168 0.000 2.207 215 Y HA -0.128 4.422 4.550 0.000 0.000 0.287 215 Y C 1.172 176.979 175.900 -0.154 0.000 1.156 215 Y CA 0.504 58.501 58.100 -0.171 0.000 1.182 215 Y CB -0.821 37.640 38.460 0.002 0.000 0.979 215 Y HN 0.262 nan 8.280 nan 0.000 0.521 219 R N 0.626 120.874 120.500 -0.421 0.000 2.091 219 R HA 0.024 4.364 4.340 0.000 0.000 0.238 219 R C 1.097 177.135 176.300 -0.436 0.000 1.136 219 R CA 1.059 56.941 56.100 -0.363 0.000 0.959 219 R CB -0.475 29.602 30.300 -0.371 0.000 0.856 219 R HN 0.389 nan 8.270 nan 0.000 0.437 223 D N -1.056 119.265 120.400 -0.131 0.000 2.374 223 D HA 0.499 5.139 4.640 0.000 0.000 0.239 223 D C 1.595 177.836 176.300 -0.098 0.000 0.991 223 D CA 0.247 54.183 54.000 -0.107 0.000 0.960 223 D CB 2.102 42.802 40.800 -0.167 0.000 1.284 223 D HN 0.357 nan 8.370 nan 0.000 0.512 224 V N 0.662 120.540 119.914 -0.060 0.000 2.568 224 V HA -0.146 3.974 4.120 0.000 0.000 0.253 224 V C 2.015 178.061 176.094 -0.079 0.000 1.072 224 V CA 1.269 63.536 62.300 -0.054 0.000 1.084 224 V CB -1.098 30.706 31.823 -0.031 0.000 0.676 224 V HN 0.584 nan 8.190 nan 0.000 0.469 225 L N 0.028 121.182 121.223 -0.115 0.000 2.465 225 L HA -0.048 4.292 4.340 0.000 0.000 0.224 225 L C 2.812 179.598 176.870 -0.140 0.000 1.145 225 L CA 1.365 56.121 54.840 -0.141 0.000 0.834 225 L CB -0.627 41.313 42.059 -0.198 0.000 0.944 225 L HN 0.374 nan 8.230 nan 0.000 0.451 226 R N 0.844 121.255 120.500 -0.148 0.000 2.159 226 R HA -0.238 4.102 4.340 0.000 0.000 0.252 226 R C 1.883 178.154 176.300 -0.048 0.000 1.144 226 R CA 1.972 57.999 56.100 -0.121 0.000 0.961 226 R CB -0.564 29.678 30.300 -0.097 0.000 0.877 226 R HN 0.389 nan 8.270 nan 0.000 0.444 227 G N -1.465 107.321 108.800 -0.023 0.000 2.920 227 G HA2 -0.071 3.889 3.960 0.000 0.000 0.208 227 G HA3 -0.071 3.889 3.960 0.000 0.000 0.208 227 G C 0.837 175.776 174.900 0.066 0.000 1.159 227 G CA 0.351 45.469 45.100 0.030 0.000 0.784 227 G HN 0.421 nan 8.290 nan 0.000 0.535 228 C N 0.360 119.681 119.300 0.035 0.000 2.906 228 C HA 0.472 4.932 4.460 0.000 0.000 0.274 228 C C 0.847 175.959 174.990 0.204 0.000 1.257 228 C CA -0.348 58.695 59.018 0.041 0.000 1.695 228 C CB -1.219 26.492 27.740 -0.047 0.000 1.958 228 C HN 0.300 nan 8.230 nan 0.000 0.619 229 V N -3.289 116.760 119.914 0.226 0.000 3.078 229 V HA 0.662 4.782 4.120 0.000 0.000 0.311 229 V C -3.171 173.017 176.094 0.157 0.000 1.138 229 V CA -2.751 59.700 62.300 0.251 0.000 1.007 229 V CB 0.977 32.864 31.823 0.107 0.000 1.045 229 V HN -0.180 nan 8.190 nan 0.000 0.432 230 P HA 0.212 nan 4.420 nan 0.000 0.261 230 P C 0.006 177.273 177.300 -0.056 0.000 1.173 230 P CA 0.770 63.823 63.100 -0.077 0.000 0.760 230 P CB 0.187 31.856 31.700 -0.052 0.000 0.783 231 A N 4.220 126.973 122.820 -0.111 0.000 2.511 231 A HA 0.152 4.473 4.320 0.000 0.000 0.242 231 A C -0.259 177.161 177.584 -0.273 0.000 1.069 231 A CA -0.041 51.872 52.037 -0.208 0.000 0.763 231 A CB -0.700 18.129 19.000 -0.284 0.000 1.001 231 A HN 0.611 nan 8.150 nan 0.000 0.498 232 F N 4.489 124.207 119.950 -0.385 0.000 2.361 232 F HA 0.374 4.901 4.527 0.000 0.000 0.364 232 F C 0.265 175.886 175.800 -0.299 0.000 1.120 232 F CA -0.563 57.268 58.000 -0.280 0.000 1.102 232 F CB 0.624 39.522 39.000 -0.170 0.000 1.183 232 F HN 0.659 nan 8.300 nan 0.000 0.476 233 H N 5.734 124.546 119.070 -0.430 0.000 2.499 233 H HA 0.403 4.960 4.556 0.000 0.000 0.262 233 H C 0.866 175.836 175.328 -0.596 0.000 1.363 233 H CA 0.400 56.162 56.048 -0.477 0.000 1.072 233 H CB -0.025 29.611 29.762 -0.209 0.000 1.602 233 H HN 0.994 nan 8.280 nan 0.000 0.526 234 G N 0.232 108.360 108.800 -1.119 0.000 2.443 234 G HA2 -0.288 3.672 3.960 0.000 0.000 0.209 234 G HA3 -0.288 3.672 3.960 0.000 0.000 0.209 234 G C 0.793 175.635 174.900 -0.098 0.000 1.176 234 G CA 0.097 44.873 45.100 -0.539 0.000 1.074 234 G HN 0.359 nan 8.290 nan 0.000 0.577 235 V N -0.075 119.842 119.914 0.004 0.000 2.325 235 V HA 0.475 4.595 4.120 0.000 0.000 0.229 235 V C 2.052 178.179 176.094 0.056 0.000 1.062 235 V CA 1.894 64.233 62.300 0.065 0.000 1.039 235 V CB -1.069 30.776 31.823 0.037 0.000 0.667 235 V HN 1.514 nan 8.190 nan 0.000 0.474 245 Q N 2.327 122.236 119.800 0.181 0.000 2.307 245 Q HA 0.632 4.972 4.340 0.000 0.000 0.259 245 Q C -0.889 175.208 176.000 0.162 0.000 0.998 245 Q CA 0.046 55.923 55.803 0.123 0.000 0.923 245 Q CB 1.518 30.297 28.738 0.067 0.000 1.196 245 Q HN 0.402 nan 8.270 nan 0.000 0.416 246 L N 1.994 123.304 121.223 0.143 0.000 2.354 246 L HA 0.355 4.696 4.340 0.000 0.000 0.269 246 L C 0.095 177.013 176.870 0.080 0.000 1.005 246 L CA -1.106 53.799 54.840 0.109 0.000 0.819 246 L CB 2.059 44.177 42.059 0.099 0.000 1.311 246 L HN 0.645 nan 8.230 nan 0.000 0.423 247 Q N 1.663 121.482 119.800 0.031 0.000 2.428 247 Q HA -0.049 4.291 4.340 0.000 0.000 0.276 247 Q C -0.752 175.223 176.000 -0.041 0.000 1.059 247 Q CA 0.047 55.866 55.803 0.027 0.000 0.923 247 Q CB 0.938 29.653 28.738 -0.038 0.000 1.283 247 Q HN 0.485 nan 8.270 nan 0.000 0.447 248 D N 4.117 124.496 120.400 -0.035 0.000 2.428 248 D HA 0.112 4.752 4.640 0.000 0.000 0.221 248 D C 0.837 177.071 176.300 -0.111 0.000 1.123 248 D CA -0.144 53.825 54.000 -0.053 0.000 0.869 248 D CB 0.615 41.410 40.800 -0.008 0.000 1.032 248 D HN 0.708 nan 8.370 nan 0.000 0.506 249 L N 3.255 124.340 121.223 -0.230 0.000 2.447 249 L HA -0.125 4.215 4.340 0.000 0.000 0.225 249 L C 1.997 178.806 176.870 -0.102 0.000 1.148 249 L CA 0.644 55.228 54.840 -0.426 0.000 0.808 249 L CB -0.097 41.555 42.059 -0.678 0.000 0.928 249 L HN 0.445 nan 8.230 nan 0.000 0.448 250 L N -1.321 119.903 121.223 0.002 0.000 2.477 250 L HA 0.045 4.386 4.340 0.000 0.000 0.220 250 L C 0.895 177.958 176.870 0.321 0.000 1.106 250 L CA -0.084 54.834 54.840 0.129 0.000 0.851 250 L CB -0.197 41.873 42.059 0.018 0.000 0.994 250 L HN 0.127 nan 8.230 nan 0.000 0.462 251 D N 1.487 121.991 120.400 0.173 0.000 2.356 251 D HA 0.148 4.789 4.640 0.000 0.000 0.272 251 D C 0.909 177.277 176.300 0.114 0.000 1.337 251 D CA 1.171 55.243 54.000 0.121 0.000 0.970 251 D CB 0.682 41.511 40.800 0.050 0.000 1.092 251 D HN 0.363 nan 8.370 nan 0.000 0.516 252 G N 2.998 111.853 108.800 0.092 0.000 2.321 252 G HA2 -0.134 3.826 3.960 0.000 0.000 0.174 252 G HA3 -0.134 3.826 3.960 0.000 0.000 0.174 252 G C -0.188 174.561 174.900 -0.252 0.000 1.008 252 G CA -0.669 44.374 45.100 -0.096 0.000 0.739 252 G HN 0.397 nan 8.290 nan 0.000 0.502 253 F N 0.673 120.651 119.950 0.047 0.000 2.495 253 F HA 0.599 5.126 4.527 0.000 0.000 0.327 253 F C 0.921 176.747 175.800 0.044 0.000 1.103 253 F CA -0.734 57.294 58.000 0.047 0.000 0.949 253 F CB 2.116 41.158 39.000 0.071 0.000 1.142 253 F HN -0.052 nan 8.300 nan 0.000 0.457 254 D N 1.731 122.250 120.400 0.199 0.000 2.197 254 D HA 0.110 4.750 4.640 0.000 0.000 0.212 254 D C 1.153 177.608 176.300 0.258 0.000 0.963 254 D CA 0.925 55.050 54.000 0.207 0.000 0.864 254 D CB 0.227 41.174 40.800 0.245 0.000 1.009 254 D HN 0.595 nan 8.370 nan 0.000 0.479 255 G N 0.748 109.748 108.800 0.333 0.000 4.106 255 G HA2 0.424 4.384 3.960 0.000 0.000 0.344 255 G HA3 0.424 4.384 3.960 0.000 0.000 0.344 255 G C -2.720 172.260 174.900 0.133 0.000 1.477 255 G CA -1.112 44.129 45.100 0.234 0.000 1.068 255 G HN -0.042 nan 8.290 nan 0.000 0.488 256 P HA 0.178 nan 4.420 nan 0.000 0.260 256 P C 0.042 177.275 177.300 -0.112 0.000 1.207 256 P CA -0.168 62.906 63.100 -0.044 0.000 0.780 256 P CB 0.416 32.093 31.700 -0.039 0.000 0.789 257 C N 3.969 123.103 119.300 -0.277 0.000 2.366 257 C HA 0.698 5.159 4.460 0.000 0.000 0.345 257 C C 0.369 175.305 174.990 -0.091 0.000 1.209 257 C CA -0.293 58.554 59.018 -0.285 0.000 2.050 257 C CB 1.212 28.434 27.740 -0.864 0.000 2.359 257 C HN 0.330 nan 8.230 nan 0.000 0.527 258 V N 3.082 123.126 119.914 0.217 0.000 3.087 258 V HA 0.666 4.787 4.120 0.000 0.000 0.306 258 V C -0.916 175.249 176.094 0.117 0.000 1.187 258 V CA -0.612 61.832 62.300 0.239 0.000 0.999 258 V CB 2.046 33.911 31.823 0.069 0.000 1.049 258 V HN 0.803 nan 8.190 nan 0.000 0.431 259 L N 2.363 123.554 121.223 -0.053 0.000 2.516 259 L HA 0.597 4.937 4.340 0.000 0.000 0.267 259 L C -1.701 175.065 176.870 -0.172 0.000 0.957 259 L CA -0.237 54.345 54.840 -0.430 0.000 0.860 259 L CB 1.886 43.224 42.059 -1.202 0.000 1.265 259 L HN 0.790 nan 8.230 nan 0.000 0.403 260 D N 4.419 124.717 120.400 -0.171 0.000 2.274 260 D HA 0.226 4.866 4.640 0.000 0.000 0.239 260 D C -1.318 174.914 176.300 -0.114 0.000 1.104 260 D CA -0.005 53.953 54.000 -0.069 0.000 0.840 260 D CB 1.676 42.448 40.800 -0.047 0.000 1.100 260 D HN 0.578 nan 8.370 nan 0.000 0.477 261 C N 6.495 125.783 119.300 -0.020 0.000 2.316 261 C HA 0.372 4.832 4.460 0.000 0.000 0.324 261 C C 0.393 175.388 174.990 0.008 0.000 1.226 261 C CA -0.882 58.126 59.018 -0.017 0.000 1.450 261 C CB 0.194 27.954 27.740 0.035 0.000 2.123 261 C HN 0.565 nan 8.230 nan 0.000 0.454 265 V N 0.082 119.966 119.914 -0.050 0.000 2.951 265 V HA 0.156 4.276 4.120 0.000 0.000 0.255 265 V C 1.276 177.286 176.094 -0.141 0.000 1.088 265 V CA 1.797 64.063 62.300 -0.057 0.000 1.109 265 V CB -0.684 31.151 31.823 0.019 0.000 0.724 265 V HN 0.755 nan 8.190 nan 0.000 0.471 266 R N -0.706 119.636 120.500 -0.263 0.000 2.686 266 R HA 0.461 4.801 4.340 0.000 0.000 0.283 266 R C 0.166 176.212 176.300 -0.424 0.000 0.978 266 R CA 0.082 55.894 56.100 -0.480 0.000 0.897 266 R CB 1.209 30.907 30.300 -1.004 0.000 1.192 266 R HN 0.098 nan 8.270 nan 0.000 0.457 267 T N -1.770 112.587 114.554 -0.328 0.000 3.105 267 T HA 0.163 4.513 4.350 0.000 0.000 0.253 267 T C -0.075 174.574 174.700 -0.085 0.000 1.047 267 T CA -0.170 61.840 62.100 -0.151 0.000 0.944 267 T CB -0.540 68.304 68.868 -0.041 0.000 1.016 267 T HN 0.610 nan 8.240 nan 0.000 0.544 268 Y N -0.191 120.034 120.300 -0.125 0.000 2.499 268 Y HA 0.772 5.322 4.550 0.000 0.000 0.347 268 Y C -0.605 175.220 175.900 -0.125 0.000 0.987 268 Y CA -2.355 55.691 58.100 -0.091 0.000 1.044 268 Y CB 0.872 39.289 38.460 -0.070 0.000 1.245 268 Y HN -0.139 nan 8.280 nan 0.000 0.461 269 L N 2.958 124.193 121.223 0.021 0.000 2.452 269 L HA 0.156 4.497 4.340 0.000 0.000 0.267 269 L C 1.483 178.394 176.870 0.068 0.000 1.188 269 L CA 0.110 54.938 54.840 -0.021 0.000 0.821 269 L CB 0.653 42.733 42.059 0.034 0.000 1.102 269 L HN 0.852 nan 8.230 nan 0.000 0.470 270 E N 1.022 121.238 120.200 0.026 0.000 2.110 270 E HA -0.261 4.090 4.350 0.000 0.000 0.193 270 E C 1.753 178.447 176.600 0.156 0.000 0.988 270 E CA 1.713 58.202 56.400 0.148 0.000 0.804 270 E CB 0.129 29.936 29.700 0.178 0.000 0.745 270 E HN 0.776 nan 8.360 nan 0.000 0.458 271 E N 1.212 121.473 120.200 0.102 0.000 2.058 271 E HA -0.267 4.083 4.350 0.000 0.000 0.194 271 E C 2.005 178.663 176.600 0.096 0.000 0.997 271 E CA 1.477 57.927 56.400 0.084 0.000 0.801 271 E CB -0.344 29.390 29.700 0.057 0.000 0.746 271 E HN 0.233 nan 8.360 nan 0.000 0.450 272 E N 0.441 120.710 120.200 0.115 0.000 2.118 272 E HA -0.229 4.122 4.350 0.000 0.000 0.195 272 E C 2.052 178.712 176.600 0.101 0.000 0.992 272 E CA 1.125 57.593 56.400 0.114 0.000 0.804 272 E CB -0.059 29.732 29.700 0.152 0.000 0.741 272 E HN 0.356 nan 8.360 nan 0.000 0.458 273 L N 0.612 121.927 121.223 0.153 0.000 2.044 273 L HA -0.090 4.250 4.340 0.000 0.000 0.205 273 L C 2.235 179.159 176.870 0.090 0.000 1.075 273 L CA 2.190 57.090 54.840 0.100 0.000 0.747 273 L CB -0.986 41.219 42.059 0.244 0.000 0.903 273 L HN 0.042 nan 8.230 nan 0.000 0.435 274 T N -0.460 114.160 114.554 0.110 0.000 2.714 274 T HA -0.247 4.103 4.350 0.000 0.000 0.268 274 T C 0.894 175.629 174.700 0.058 0.000 1.036 274 T CA 1.735 63.885 62.100 0.083 0.000 1.148 274 T CB -0.339 68.574 68.868 0.075 0.000 0.856 274 T HN 0.065 nan 8.240 nan 0.000 0.462 275 K N 1.311 121.743 120.400 0.053 0.000 2.268 275 K HA 0.554 4.874 4.320 0.000 0.000 0.276 275 K C -0.359 176.263 176.600 0.036 0.000 1.080 275 K CA -0.203 56.108 56.287 0.041 0.000 0.910 275 K CB 0.458 32.982 32.500 0.040 0.000 1.163 275 K HN 0.120 nan 8.250 nan 0.000 0.465 276 A N 4.831 127.670 122.820 0.032 0.000 2.716 276 A HA 0.232 4.552 4.320 0.000 0.000 0.197 276 A C 0.341 177.941 177.584 0.027 0.000 1.118 276 A CA -0.441 51.614 52.037 0.029 0.000 1.293 276 A CB 0.029 19.040 19.000 0.017 0.000 1.198 276 A HN 0.717 nan 8.150 nan 0.000 0.506 277 R N -0.226 120.290 120.500 0.027 0.000 2.580 277 R HA 0.201 4.541 4.340 0.000 0.000 0.169 277 R C 1.339 177.652 176.300 0.022 0.000 1.399 277 R CA 0.689 56.802 56.100 0.022 0.000 1.206 277 R CB -0.034 30.277 30.300 0.020 0.000 1.215 277 R HN 0.404 nan 8.270 nan 0.000 0.486 278 E N 1.029 121.242 120.200 0.022 0.000 2.112 278 E HA 0.025 4.376 4.350 0.000 0.000 0.190 278 E C 0.368 176.982 176.600 0.023 0.000 0.979 278 E CA 0.713 57.125 56.400 0.020 0.000 0.814 278 E CB 0.292 30.002 29.700 0.017 0.000 0.762 278 E HN 0.055 nan 8.360 nan 0.000 0.460 279 R N 0.310 120.826 120.500 0.027 0.000 2.621 279 R HA 0.400 4.741 4.340 0.000 0.000 0.292 279 R C -2.707 173.617 176.300 0.039 0.000 0.969 279 R CA -1.624 54.494 56.100 0.030 0.000 0.887 279 R CB 2.218 32.534 30.300 0.026 0.000 1.180 279 R HN -0.183 nan 8.270 nan 0.000 0.450 280 P HA -0.106 nan 4.420 nan 0.000 0.294 280 P C -1.920 175.418 177.300 0.063 0.000 1.946 280 P CA 0.245 63.373 63.100 0.047 0.000 1.729 280 P CB 0.283 32.020 31.700 0.061 0.000 0.252 281 K N 2.218 122.640 120.400 0.037 0.000 1.956 281 K HA 0.666 4.986 4.320 0.000 0.000 0.245 281 K C -0.180 176.423 176.600 0.005 0.000 1.015 281 K CA -0.999 55.317 56.287 0.049 0.000 0.864 281 K CB 0.388 32.904 32.500 0.028 0.000 1.570 281 K HN 0.200 nan 8.250 nan 0.000 0.577 282 L N 2.059 123.290 121.223 0.013 0.000 2.747 282 L HA -0.056 4.284 4.340 0.000 0.000 0.286 282 L C -0.366 176.448 176.870 -0.094 0.000 1.216 282 L CA 0.746 55.569 54.840 -0.027 0.000 0.930 282 L CB -0.171 41.883 42.059 -0.007 0.000 1.216 282 L HN 0.580 nan 8.230 nan 0.000 0.486 283 R N 3.124 123.516 120.500 -0.181 0.000 2.605 283 R HA -0.015 4.326 4.340 0.000 0.000 0.255 283 R C -0.146 175.891 176.300 -0.439 0.000 0.889 283 R CA -0.488 55.463 56.100 -0.248 0.000 0.820 283 R CB 0.123 30.280 30.300 -0.238 0.000 1.456 283 R HN 0.439 nan 8.270 nan 0.000 0.325 284 K N 1.007 121.245 120.400 -0.271 0.000 2.432 284 K HA -0.018 4.302 4.320 0.000 0.000 0.196 284 K C 0.518 176.964 176.600 -0.258 0.000 1.038 284 K CA 0.718 56.871 56.287 -0.223 0.000 0.986 284 K CB 0.184 32.661 32.500 -0.039 0.000 0.782 284 K HN 0.619 nan 8.250 nan 0.000 0.485 288 K N 1.934 122.294 120.400 -0.066 0.000 2.432 288 K HA 0.044 4.364 4.320 0.000 0.000 0.196 288 K C 0.440 176.999 176.600 -0.068 0.000 1.038 288 K CA 0.578 56.826 56.287 -0.064 0.000 0.986 288 K CB 0.154 32.620 32.500 -0.056 0.000 0.782 288 K HN 0.185 nan 8.250 nan 0.000 0.485 292 A N -0.144 122.689 122.820 0.023 0.000 2.223 292 A HA 0.445 4.765 4.320 0.000 0.000 0.222 292 A C 1.002 178.649 177.584 0.105 0.000 1.317 292 A CA 1.316 53.384 52.037 0.052 0.000 0.985 292 A CB -0.642 18.382 19.000 0.040 0.000 0.858 292 A HN 0.271 nan 8.150 nan 0.000 0.496 293 V N -1.127 118.884 119.914 0.162 0.000 3.392 293 V HA 0.233 4.353 4.120 0.000 0.000 0.285 293 V C -0.510 175.708 176.094 0.207 0.000 1.582 293 V CA 0.225 62.661 62.300 0.227 0.000 1.034 293 V CB 0.189 32.272 31.823 0.433 0.000 0.846 293 V HN 0.535 nan 8.190 nan 0.000 0.431 294 D N -0.210 120.291 120.400 0.168 0.000 2.516 294 D HA 0.023 4.663 4.640 0.000 0.000 0.168 294 D C -3.088 173.270 176.300 0.097 0.000 0.803 294 D CA -0.449 53.628 54.000 0.128 0.000 1.087 294 D CB 1.417 42.309 40.800 0.153 0.000 4.924 294 D HN -0.062 nan 8.370 nan 0.000 0.512 295 P HA 0.127 nan 4.420 nan 0.000 0.252 295 P C 0.331 177.646 177.300 0.025 0.000 1.635 295 P CA 0.546 63.655 63.100 0.014 0.000 1.206 295 P CB 0.218 31.923 31.700 0.007 0.000 1.911 296 E N 1.430 121.648 120.200 0.030 0.000 2.162 296 E HA 0.081 4.432 4.350 0.000 0.000 0.193 296 E C 0.798 177.384 176.600 -0.023 0.000 0.953 296 E CA -0.074 56.364 56.400 0.063 0.000 0.849 296 E CB 0.052 29.887 29.700 0.224 0.000 0.810 296 E HN 0.347 nan 8.360 nan 0.000 0.470 297 A N 3.122 125.871 122.820 -0.118 0.000 2.520 297 A HA 0.175 4.495 4.320 0.000 0.000 0.245 297 A C -2.176 175.350 177.584 -0.097 0.000 1.072 297 A CA -0.852 51.097 52.037 -0.147 0.000 0.761 297 A CB -0.236 18.638 19.000 -0.210 0.000 1.004 297 A HN -0.065 nan 8.150 nan 0.000 0.499 298 P HA 0.282 nan 4.420 nan 0.000 0.277 298 P C 0.928 178.157 177.300 -0.118 0.000 1.271 298 P CA -0.109 62.941 63.100 -0.084 0.000 0.795 298 P CB 0.420 32.077 31.700 -0.071 0.000 1.101 299 T N -4.114 110.364 114.554 -0.127 0.000 3.252 299 T HA 0.049 4.400 4.350 0.000 0.000 0.250 299 T C 0.802 175.344 174.700 -0.264 0.000 1.123 299 T CA 0.428 62.407 62.100 -0.203 0.000 1.006 299 T CB -0.698 68.071 68.868 -0.165 0.000 0.992 299 T HN 0.386 nan 8.240 nan 0.000 0.547 300 E N 0.143 120.236 120.200 -0.179 0.000 2.569 300 E HA 0.235 4.585 4.350 0.000 0.000 0.205 300 E C 1.118 177.641 176.600 -0.128 0.000 1.006 300 E CA -0.109 56.203 56.400 -0.147 0.000 0.985 300 E CB 0.271 29.916 29.700 -0.092 0.000 1.060 300 E HN 0.654 nan 8.360 nan 0.000 0.460 301 E N -0.963 119.147 120.200 -0.151 0.000 2.410 301 E HA -0.024 4.327 4.350 0.000 0.000 0.188 301 E C 0.936 177.473 176.600 -0.106 0.000 0.980 301 E CA 0.043 56.371 56.400 -0.119 0.000 1.513 301 E CB 0.097 29.716 29.700 -0.135 0.000 2.654 301 E HN -0.009 nan 8.360 nan 0.000 1.016 302 E N 0.603 120.728 120.200 -0.125 0.000 2.401 302 E HA -0.128 4.223 4.350 0.000 0.000 0.199 302 E C 0.586 177.215 176.600 0.050 0.000 1.023 302 E CA 0.859 57.218 56.400 -0.068 0.000 0.859 302 E CB -0.193 29.459 29.700 -0.080 0.000 0.780 302 E HN 0.503 nan 8.360 nan 0.000 0.523 303 H N -0.710 118.335 119.070 -0.043 0.000 2.556 303 H HA 0.190 4.746 4.556 0.000 0.000 0.273 303 H C 0.803 176.116 175.328 -0.025 0.000 1.030 303 H CA -0.307 55.723 56.048 -0.030 0.000 1.156 303 H CB 0.355 30.101 29.762 -0.027 0.000 1.326 303 H HN 0.044 nan 8.280 nan 0.000 0.609 312 R N -0.307 120.134 120.500 -0.097 0.000 2.103 312 R HA -0.083 4.258 4.340 0.000 0.000 0.234 312 R C 1.689 178.069 176.300 0.134 0.000 1.132 312 R CA 1.663 57.768 56.100 0.008 0.000 0.925 312 R CB -1.006 29.288 30.300 -0.010 0.000 0.842 312 R HN 0.348 nan 8.270 nan 0.000 0.430 316 W N 2.753 123.999 121.300 -0.090 0.000 2.388 316 W HA 0.190 4.850 4.660 0.000 0.000 0.294 316 W C 1.681 178.137 176.519 -0.106 0.000 1.212 316 W CA 1.664 58.968 57.345 -0.068 0.000 1.271 316 W CB 0.207 29.648 29.460 -0.031 0.000 1.126 316 W HN 0.072 nan 8.180 nan 0.000 0.535 317 R N 0.399 120.651 120.500 -0.413 0.000 2.339 317 R HA -0.050 4.291 4.340 0.000 0.000 0.199 317 R C 1.763 177.826 176.300 -0.394 0.000 1.018 317 R CA 1.142 56.886 56.100 -0.594 0.000 1.036 317 R CB -0.077 29.956 30.300 -0.445 0.000 0.899 317 R HN 0.370 nan 8.270 nan 0.000 0.473 318 E N -1.548 118.491 120.200 -0.269 0.000 2.190 318 E HA -0.012 4.338 4.350 0.000 0.000 0.191 318 E C 1.765 178.248 176.600 -0.195 0.000 0.978 318 E CA 0.774 57.067 56.400 -0.178 0.000 0.839 318 E CB 0.241 29.900 29.700 -0.068 0.000 0.787 318 E HN 0.394 nan 8.360 nan 0.000 0.473 319 G N 1.665 110.328 108.800 -0.229 0.000 2.494 319 G HA2 -0.116 3.844 3.960 0.000 0.000 0.216 319 G HA3 -0.116 3.844 3.960 0.000 0.000 0.216 319 G C 1.697 176.443 174.900 -0.256 0.000 1.140 319 G CA 0.256 45.240 45.100 -0.193 0.000 0.801 319 G HN 0.248 nan 8.290 nan 0.000 0.536 320 I N -1.390 118.925 120.570 -0.425 0.000 2.876 320 I HA 0.216 4.387 4.170 0.000 0.000 0.264 320 I C 1.589 177.537 176.117 -0.281 0.000 1.204 320 I CA 0.120 61.187 61.300 -0.388 0.000 1.485 320 I CB -0.144 37.481 38.000 -0.625 0.000 1.103 320 I HN 0.066 nan 8.210 nan 0.000 0.446 321 S N 0.964 116.492 115.700 -0.287 0.000 2.647 321 S HA 0.292 4.762 4.470 0.000 0.000 0.284 321 S C 1.242 175.709 174.600 -0.222 0.000 1.134 321 S CA 0.018 58.083 58.200 -0.225 0.000 1.027 321 S CB 1.088 64.157 63.200 -0.219 0.000 1.180 321 S HN 0.468 nan 8.310 nan 0.000 0.521 322 S N 0.424 115.971 115.700 -0.255 0.000 2.575 322 S HA 0.127 4.597 4.470 0.000 0.000 0.215 322 S C 1.505 175.913 174.600 -0.319 0.000 0.966 322 S CA 0.132 58.145 58.200 -0.312 0.000 0.911 322 S CB -0.077 62.841 63.200 -0.470 0.000 0.780 322 S HN 0.440 nan 8.310 nan 0.000 0.514 323 S N 2.245 117.795 115.700 -0.250 0.000 2.402 323 S HA -0.109 4.361 4.470 0.000 0.000 0.233 323 S C 1.818 176.336 174.600 -0.138 0.000 1.030 323 S CA 1.941 60.026 58.200 -0.192 0.000 1.003 323 S CB -0.539 62.569 63.200 -0.154 0.000 0.813 323 S HN 0.743 nan 8.310 nan 0.000 0.477 324 T N 1.136 115.620 114.554 -0.117 0.000 2.939 324 T HA -0.036 4.314 4.350 0.000 0.000 0.254 324 T C 2.392 177.062 174.700 -0.049 0.000 1.041 324 T CA 1.502 63.568 62.100 -0.055 0.000 1.142 324 T CB -0.464 68.384 68.868 -0.032 0.000 0.874 324 T HN 0.712 nan 8.240 nan 0.000 0.452 325 T N 0.111 114.614 114.554 -0.085 0.000 2.942 325 T HA 0.261 4.612 4.350 0.000 0.000 0.265 325 T C 0.691 175.350 174.700 -0.069 0.000 1.062 325 T CA 0.380 62.440 62.100 -0.067 0.000 1.139 325 T CB -0.318 68.505 68.868 -0.075 0.000 0.883 325 T HN 0.166 nan 8.240 nan 0.000 0.468 326 L N -0.205 120.937 121.223 -0.134 0.000 2.301 326 L HA 0.708 5.048 4.340 0.000 0.000 0.264 326 L C 1.283 178.090 176.870 -0.105 0.000 1.016 326 L CA -1.160 53.617 54.840 -0.105 0.000 0.821 326 L CB 1.591 43.517 42.059 -0.221 0.000 1.346 326 L HN 0.116 nan 8.230 nan 0.000 0.429 327 G N 0.371 109.197 108.800 0.045 0.000 3.379 327 G HA2 0.326 4.286 3.960 0.000 0.000 0.253 327 G HA3 0.326 4.286 3.960 0.000 0.000 0.253 327 G C -0.361 174.585 174.900 0.076 0.000 1.262 327 G CA 0.173 45.301 45.100 0.046 0.000 0.959 327 G HN 0.426 nan 8.290 nan 0.000 0.524 328 F N -2.001 117.895 119.950 -0.090 0.000 2.711 328 F HA 0.825 5.352 4.527 0.000 0.000 0.313 328 F C -1.005 174.735 175.800 -0.100 0.000 1.141 328 F CA -2.061 55.873 58.000 -0.110 0.000 0.941 328 F CB 1.636 40.575 39.000 -0.101 0.000 1.349 328 F HN -0.068 nan 8.300 nan 0.000 0.464 329 R N 2.914 123.421 120.500 0.012 0.000 2.523 329 R HA 0.501 4.841 4.340 0.000 0.000 0.278 329 R C -1.942 174.342 176.300 -0.027 0.000 1.150 329 R CA -0.776 55.261 56.100 -0.105 0.000 0.987 329 R CB 1.866 32.083 30.300 -0.138 0.000 1.232 329 R HN 1.018 nan 8.270 nan 0.000 0.424 330 I N 3.292 123.793 120.570 -0.115 0.000 2.533 330 I HA 0.153 4.324 4.170 0.000 0.000 0.284 330 I C 0.568 176.523 176.117 -0.270 0.000 1.109 330 I CA 0.452 61.565 61.300 -0.313 0.000 1.412 330 I CB 1.095 38.679 38.000 -0.693 0.000 1.396 330 I HN 0.694 nan 8.210 nan 0.000 0.543 331 E N 5.192 125.271 120.200 -0.202 0.000 2.079 331 E HA 0.287 4.638 4.350 0.000 0.000 0.191 331 E C 0.689 177.293 176.600 0.007 0.000 0.961 331 E CA 0.799 57.160 56.400 -0.065 0.000 0.823 331 E CB 0.088 29.764 29.700 -0.041 0.000 0.789 331 E HN 0.852 nan 8.360 nan 0.000 0.459 332 G N 0.287 109.028 108.800 -0.099 0.000 2.677 332 G HA2 0.628 4.588 3.960 0.000 0.000 0.291 332 G HA3 0.628 4.588 3.960 0.000 0.000 0.291 332 G C -1.315 173.514 174.900 -0.119 0.000 1.435 332 G CA -0.646 44.467 45.100 0.020 0.000 0.826 332 G HN -0.019 nan 8.290 nan 0.000 0.491 333 I N -0.041 120.542 120.570 0.021 0.000 2.686 333 I HA 0.492 4.662 4.170 0.000 0.000 0.295 333 I C -0.639 175.525 176.117 0.077 0.000 1.114 333 I CA -0.846 60.426 61.300 -0.047 0.000 1.038 333 I CB 2.937 40.889 38.000 -0.079 0.000 1.238 333 I HN 0.385 nan 8.210 nan 0.000 0.420 334 K N 5.525 125.984 120.400 0.098 0.000 2.463 334 K HA 0.512 4.832 4.320 0.000 0.000 0.255 334 K C -0.963 175.724 176.600 0.144 0.000 0.942 334 K CA -0.637 55.711 56.287 0.101 0.000 0.814 334 K CB 1.590 34.127 32.500 0.062 0.000 1.122 334 K HN 0.476 nan 8.250 nan 0.000 0.425 335 K N 1.093 121.569 120.400 0.126 0.000 2.179 335 K HA 0.385 4.705 4.320 0.000 0.000 0.238 335 K C -0.269 176.366 176.600 0.058 0.000 1.033 335 K CA -0.645 55.712 56.287 0.116 0.000 0.926 335 K CB 0.773 33.343 32.500 0.118 0.000 1.151 335 K HN 0.664 nan 8.250 nan 0.000 0.492 336 A N 2.309 125.155 122.820 0.044 0.000 2.729 336 A HA -0.070 4.250 4.320 0.000 0.000 0.291 336 A C 0.374 177.976 177.584 0.030 0.000 1.574 336 A CA 0.712 52.769 52.037 0.032 0.000 1.194 336 A CB -1.176 17.847 19.000 0.038 0.000 1.047 336 A HN 0.880 nan 8.150 nan 0.000 0.578 337 D N 1.238 121.656 120.400 0.029 0.000 2.913 337 D HA -0.196 4.444 4.640 0.000 0.000 0.228 337 D C 0.841 177.157 176.300 0.027 0.000 1.180 337 D CA 1.331 55.347 54.000 0.026 0.000 0.761 337 D CB -0.738 40.073 40.800 0.019 0.000 1.085 337 D HN 0.770 nan 8.370 nan 0.000 0.420 338 G N -0.023 108.799 108.800 0.036 0.000 3.562 338 G HA2 0.398 4.359 3.960 0.000 0.000 0.279 338 G HA3 0.398 4.359 3.960 0.000 0.000 0.279 338 G C 0.762 175.686 174.900 0.040 0.000 1.314 338 G CA 0.811 45.933 45.100 0.038 0.000 1.189 338 G HN 0.346 nan 8.290 nan 0.000 0.562 339 S N -1.834 113.887 115.700 0.035 0.000 3.949 339 S HA -0.277 4.193 4.470 0.000 0.000 0.626 339 S C 0.831 175.458 174.600 0.045 0.000 2.168 339 S CA 0.887 59.107 58.200 0.033 0.000 4.124 339 S CB -1.425 61.790 63.200 0.025 0.000 0.220 339 S HN 1.853 nan 8.310 nan 0.000 0.750 340 C N -1.045 118.281 119.300 0.044 0.000 3.249 340 C HA 0.886 5.346 4.460 0.000 0.000 0.350 340 C C -0.449 174.571 174.990 0.051 0.000 1.431 340 C CA -0.045 59.009 59.018 0.060 0.000 1.209 340 C CB 1.312 29.087 27.740 0.060 0.000 1.546 340 C HN 1.207 nan 8.230 nan 0.000 0.450 341 S N -1.354 114.398 115.700 0.087 0.000 2.549 341 S HA 0.822 5.292 4.470 0.000 0.000 0.280 341 S C -0.246 174.435 174.600 0.135 0.000 1.109 341 S CA -0.006 58.216 58.200 0.036 0.000 0.905 341 S CB 1.719 64.892 63.200 -0.044 0.000 1.081 341 S HN 0.985 nan 8.310 nan 0.000 0.477 342 T N 2.007 116.552 114.554 -0.015 0.000 3.332 342 T HA 0.202 4.552 4.350 0.000 0.000 0.304 342 T C -0.607 174.025 174.700 -0.113 0.000 0.971 342 T CA -0.320 61.833 62.100 0.090 0.000 0.954 342 T CB -0.001 68.906 68.868 0.064 0.000 1.175 342 T HN 0.540 nan 8.240 nan 0.000 0.519 343 D N 1.309 121.390 120.400 -0.532 0.000 2.619 343 D HA 0.260 4.901 4.640 0.000 0.000 0.224 343 D C -0.425 175.340 176.300 -0.892 0.000 1.133 343 D CA -0.366 53.292 54.000 -0.570 0.000 1.017 343 D CB -0.554 39.959 40.800 -0.478 0.000 1.077 343 D HN 0.336 nan 8.370 nan 0.000 0.503 344 F N 0.646 120.558 119.950 -0.062 0.000 2.811 344 F HA 0.221 4.749 4.527 0.000 0.000 0.342 344 F C 1.616 177.359 175.800 -0.095 0.000 1.203 344 F CA -0.619 57.328 58.000 -0.087 0.000 1.173 344 F CB 0.648 39.579 39.000 -0.116 0.000 1.094 344 F HN -0.048 nan 8.300 nan 0.000 0.510 345 K N -0.376 120.035 120.400 0.019 0.000 2.211 345 K HA 0.043 4.363 4.320 0.000 0.000 0.203 345 K C 1.251 177.799 176.600 -0.086 0.000 1.050 345 K CA 1.030 57.297 56.287 -0.034 0.000 0.945 345 K CB -0.416 32.071 32.500 -0.021 0.000 0.732 345 K HN 0.158 nan 8.250 nan 0.000 0.451 346 T N 0.802 115.322 114.554 -0.057 0.000 3.069 346 T HA 0.040 4.391 4.350 0.000 0.000 0.252 346 T C 0.272 174.939 174.700 -0.056 0.000 1.053 346 T CA 0.059 62.116 62.100 -0.073 0.000 0.964 346 T CB 0.300 69.141 68.868 -0.047 0.000 1.005 346 T HN 0.067 nan 8.240 nan 0.000 0.532 347 T N 3.139 117.681 114.554 -0.020 0.000 2.750 347 T HA 0.189 4.539 4.350 0.000 0.000 0.286 347 T C 1.194 175.843 174.700 -0.084 0.000 0.911 347 T CA 0.038 62.131 62.100 -0.012 0.000 1.130 347 T CB 0.488 69.395 68.868 0.065 0.000 0.873 347 T HN 0.446 nan 8.240 nan 0.000 0.536 348 R N 1.892 122.336 120.500 -0.092 0.000 2.635 348 R HA 0.236 4.576 4.340 0.000 0.000 0.241 348 R C 0.986 177.216 176.300 -0.117 0.000 0.941 348 R CA -0.170 55.848 56.100 -0.136 0.000 1.014 348 R CB 0.250 30.469 30.300 -0.135 0.000 1.517 348 R HN 0.457 nan 8.270 nan 0.000 0.594 349 S N 0.092 115.752 115.700 -0.067 0.000 2.614 349 S HA 0.190 4.661 4.470 0.000 0.000 0.265 349 S C 0.872 175.461 174.600 -0.019 0.000 1.303 349 S CA -0.584 57.592 58.200 -0.040 0.000 1.000 349 S CB 1.431 64.621 63.200 -0.017 0.000 0.935 349 S HN 0.439 nan 8.310 nan 0.000 0.551 350 R N 0.923 121.426 120.500 0.005 0.000 2.092 350 R HA -0.041 4.300 4.340 0.000 0.000 0.231 350 R C 2.070 178.407 176.300 0.063 0.000 1.119 350 R CA 1.793 57.922 56.100 0.048 0.000 0.970 350 R CB -0.208 30.121 30.300 0.049 0.000 0.864 350 R HN 0.795 nan 8.270 nan 0.000 0.440 351 E N 0.059 120.284 120.200 0.041 0.000 2.077 351 E HA -0.231 4.119 4.350 0.000 0.000 0.193 351 E C 2.103 178.733 176.600 0.050 0.000 0.989 351 E CA 1.135 57.562 56.400 0.045 0.000 0.800 351 E CB -0.026 29.692 29.700 0.031 0.000 0.746 351 E HN 0.458 nan 8.360 nan 0.000 0.452 352 Q N 0.561 120.382 119.800 0.035 0.000 2.050 352 Q HA -0.137 4.204 4.340 0.000 0.000 0.202 352 Q C 2.478 178.504 176.000 0.043 0.000 0.980 352 Q CA 1.421 57.244 55.803 0.034 0.000 0.840 352 Q CB -0.152 28.595 28.738 0.014 0.000 0.898 352 Q HN 0.140 nan 8.270 nan 0.000 0.424 353 V N 0.821 120.767 119.914 0.054 0.000 2.392 353 V HA -0.266 3.854 4.120 0.000 0.000 0.249 353 V C 2.204 178.399 176.094 0.168 0.000 1.059 353 V CA 2.154 64.510 62.300 0.092 0.000 1.051 353 V CB -0.847 31.113 31.823 0.228 0.000 0.658 353 V HN 0.449 nan 8.190 nan 0.000 0.455 354 T N -0.263 114.395 114.554 0.172 0.000 2.746 354 T HA -0.181 4.169 4.350 0.000 0.000 0.267 354 T C 2.036 176.828 174.700 0.153 0.000 1.039 354 T CA 1.459 63.668 62.100 0.182 0.000 1.142 354 T CB -0.220 68.718 68.868 0.117 0.000 0.866 354 T HN 0.473 nan 8.240 nan 0.000 0.444 355 R N 0.361 120.922 120.500 0.102 0.000 2.090 355 R HA 0.038 4.378 4.340 0.000 0.000 0.228 355 R C 2.495 178.847 176.300 0.086 0.000 1.110 355 R CA 0.733 56.887 56.100 0.089 0.000 0.973 355 R CB -0.651 29.689 30.300 0.068 0.000 0.869 355 R HN 0.255 nan 8.270 nan 0.000 0.440 356 V N 0.793 120.729 119.914 0.036 0.000 2.295 356 V HA -0.239 3.881 4.120 0.000 0.000 0.246 356 V C 1.995 178.045 176.094 -0.073 0.000 1.049 356 V CA 1.808 64.080 62.300 -0.047 0.000 1.024 356 V CB -0.527 31.160 31.823 -0.226 0.000 0.648 356 V HN 0.164 nan 8.190 nan 0.000 0.447 357 F N 0.339 120.288 119.950 -0.002 0.000 2.102 357 F HA -0.203 4.325 4.527 0.001 0.000 0.298 357 F C 2.592 178.477 175.800 0.141 0.000 1.105 357 F CA 2.060 60.082 58.000 0.037 0.000 1.239 357 F CB -0.172 38.801 39.000 -0.045 0.000 0.991 357 F HN 0.162 nan 8.300 nan 0.000 0.474 358 E N 0.485 120.847 120.200 0.271 0.000 2.153 358 E HA -0.230 4.120 4.350 0.000 0.000 0.194 358 E C 1.304 177.999 176.600 0.158 0.000 0.988 358 E CA 1.318 57.826 56.400 0.180 0.000 0.811 358 E CB -0.080 29.696 29.700 0.126 0.000 0.746 358 E HN 0.487 nan 8.360 nan 0.000 0.466 359 E N -0.552 119.749 120.200 0.168 0.000 2.445 359 E HA 0.047 4.398 4.350 0.000 0.000 0.189 359 E C -0.299 176.439 176.600 0.231 0.000 1.069 359 E CA -0.364 56.129 56.400 0.156 0.000 0.871 359 E CB 0.236 30.014 29.700 0.131 0.000 0.991 359 E HN 0.132 nan 8.360 nan 0.000 0.481 363 G N 0.816 109.614 108.800 -0.004 0.000 2.175 363 G HA2 -0.312 3.649 3.960 0.000 0.000 0.265 363 G HA3 -0.312 3.649 3.960 0.000 0.000 0.265 363 G C -0.079 174.811 174.900 -0.017 0.000 0.979 363 G CA 0.415 45.514 45.100 -0.002 0.000 0.663 363 G HN 0.362 nan 8.290 nan 0.000 0.533 364 D N 0.806 121.178 120.400 -0.048 0.000 2.470 364 D HA 0.590 5.231 4.640 0.000 0.000 0.226 364 D C 1.635 177.890 176.300 -0.075 0.000 1.196 364 D CA 0.588 54.559 54.000 -0.050 0.000 0.979 364 D CB 0.325 41.073 40.800 -0.087 0.000 1.059 364 D HN 0.394 nan 8.370 nan 0.000 0.515 365 A N 3.956 126.744 122.820 -0.053 0.000 1.892 365 A HA -0.258 4.062 4.320 0.000 0.000 0.218 365 A C 1.980 179.503 177.584 -0.102 0.000 1.188 365 A CA 1.892 53.890 52.037 -0.066 0.000 0.631 365 A CB -0.488 18.480 19.000 -0.053 0.000 0.822 365 A HN 0.583 nan 8.150 nan 0.000 0.447 366 E N -0.001 120.121 120.200 -0.130 0.000 2.086 366 E HA -0.196 4.155 4.350 0.000 0.000 0.205 366 E C 1.748 178.242 176.600 -0.177 0.000 1.027 366 E CA 2.160 58.447 56.400 -0.188 0.000 0.830 366 E CB -0.582 28.914 29.700 -0.341 0.000 0.751 366 E HN 0.267 nan 8.360 nan 0.000 0.456 367 V N 0.511 120.308 119.914 -0.196 0.000 2.407 367 V HA -0.213 3.908 4.120 0.000 0.000 0.248 367 V C 2.362 178.225 176.094 -0.386 0.000 1.055 367 V CA 1.610 63.696 62.300 -0.357 0.000 1.049 367 V CB -0.631 30.898 31.823 -0.490 0.000 0.662 367 V HN 0.348 nan 8.190 nan 0.000 0.455 368 L N 1.490 122.603 121.223 -0.184 0.000 2.005 368 L HA -0.150 4.190 4.340 0.000 0.000 0.207 368 L C 2.562 179.429 176.870 -0.006 0.000 1.072 368 L CA 2.503 57.325 54.840 -0.030 0.000 0.744 368 L CB -0.984 41.069 42.059 -0.010 0.000 0.895 368 L HN 0.519 nan 8.230 nan 0.000 0.433 369 K N -0.844 119.524 120.400 -0.053 0.000 2.103 369 K HA -0.185 4.135 4.320 0.000 0.000 0.207 369 K C 2.132 178.708 176.600 -0.040 0.000 1.048 369 K CA 1.665 57.926 56.287 -0.043 0.000 0.930 369 K CB -0.526 31.937 32.500 -0.062 0.000 0.716 369 K HN 0.258 nan 8.250 nan 0.000 0.444 370 R N -0.010 120.444 120.500 -0.077 0.000 2.070 370 R HA -0.101 4.239 4.340 0.000 0.000 0.233 370 R C 2.404 178.715 176.300 0.019 0.000 1.137 370 R CA 2.072 58.130 56.100 -0.069 0.000 0.945 370 R CB -0.752 29.473 30.300 -0.125 0.000 0.845 370 R HN 0.338 nan 8.270 nan 0.000 0.430 371 Y N 1.076 121.360 120.300 -0.026 0.000 2.114 371 Y HA -0.310 4.240 4.550 0.000 0.000 0.282 371 Y C 2.512 178.374 175.900 -0.065 0.000 1.165 371 Y CA 0.775 58.865 58.100 -0.017 0.000 1.148 371 Y CB -0.191 38.347 38.460 0.130 0.000 0.972 371 Y HN 0.084 nan 8.280 nan 0.000 0.504 372 L N -0.055 121.239 121.223 0.118 0.000 2.012 372 L HA -0.301 4.040 4.340 0.000 0.000 0.210 372 L C 2.032 178.888 176.870 -0.024 0.000 1.073 372 L CA 1.191 56.041 54.840 0.017 0.000 0.748 372 L CB -0.540 41.517 42.059 -0.003 0.000 0.891 372 L HN 0.343 nan 8.230 nan 0.000 0.431 373 N N -0.157 118.527 118.700 -0.026 0.000 2.166 373 N HA -0.209 4.531 4.740 0.000 0.000 0.186 373 N C 1.912 177.380 175.510 -0.070 0.000 1.019 373 N CA 1.021 54.042 53.050 -0.048 0.000 0.856 373 N CB -0.334 38.124 38.487 -0.049 0.000 0.993 373 N HN 0.188 nan 8.380 nan 0.000 0.426 374 R N 1.344 121.796 120.500 -0.081 0.000 2.092 374 R HA 0.120 4.461 4.340 0.000 0.000 0.231 374 R C 2.062 178.264 176.300 -0.164 0.000 1.119 374 R CA 0.836 56.852 56.100 -0.140 0.000 0.970 374 R CB -0.640 29.549 30.300 -0.185 0.000 0.864 374 R HN 0.200 nan 8.270 nan 0.000 0.440 375 L N 0.209 121.341 121.223 -0.151 0.000 2.093 375 L HA -0.137 4.203 4.340 0.000 0.000 0.208 375 L C 2.444 179.247 176.870 -0.112 0.000 1.085 375 L CA 1.141 55.886 54.840 -0.158 0.000 0.755 375 L CB -0.533 41.442 42.059 -0.139 0.000 0.904 375 L HN 0.276 nan 8.230 nan 0.000 0.435 376 Q N -0.175 119.573 119.800 -0.087 0.000 2.084 376 Q HA -0.250 4.090 4.340 0.000 0.000 0.202 376 Q C 2.158 178.115 176.000 -0.072 0.000 0.978 376 Q CA 1.432 57.194 55.803 -0.067 0.000 0.844 376 Q CB -0.273 28.433 28.738 -0.053 0.000 0.898 376 Q HN 0.511 nan 8.270 nan 0.000 0.426 377 Q N 0.593 120.343 119.800 -0.084 0.000 2.119 377 Q HA -0.088 4.252 4.340 0.000 0.000 0.201 377 Q C 2.097 178.037 176.000 -0.101 0.000 0.972 377 Q CA 0.746 56.499 55.803 -0.084 0.000 0.847 377 Q CB -0.050 28.635 28.738 -0.087 0.000 0.903 377 Q HN 0.396 nan 8.270 nan 0.000 0.433 378 I N 0.332 120.826 120.570 -0.127 0.000 2.179 378 I HA -0.285 3.885 4.170 0.000 0.000 0.242 378 I C 2.797 178.829 176.117 -0.142 0.000 1.088 378 I CA 1.177 62.390 61.300 -0.145 0.000 1.357 378 I CB -0.294 37.604 38.000 -0.170 0.000 1.051 378 I HN 0.177 nan 8.210 nan 0.000 0.409 379 R N 1.012 121.445 120.500 -0.112 0.000 2.096 379 R HA -0.234 4.106 4.340 0.000 0.000 0.240 379 R C 1.868 178.119 176.300 -0.081 0.000 1.139 379 R CA 2.251 58.297 56.100 -0.090 0.000 0.952 379 R CB -0.234 30.035 30.300 -0.051 0.000 0.854 379 R HN 0.333 nan 8.270 nan 0.000 0.436 380 D N -0.712 119.649 120.400 -0.066 0.000 2.117 380 D HA -0.117 4.523 4.640 0.000 0.000 0.197 380 D C 1.791 178.059 176.300 -0.053 0.000 0.987 380 D CA 1.835 55.808 54.000 -0.045 0.000 0.829 380 D CB -0.422 40.355 40.800 -0.039 0.000 0.961 380 D HN 0.311 nan 8.370 nan 0.000 0.460 381 T N 1.332 115.837 114.554 -0.082 0.000 2.777 381 T HA -0.047 4.303 4.350 0.000 0.000 0.266 381 T C 2.288 176.922 174.700 -0.110 0.000 1.040 381 T CA 0.465 62.515 62.100 -0.085 0.000 1.141 381 T CB -0.251 68.556 68.868 -0.101 0.000 0.868 381 T HN 0.103 nan 8.240 nan 0.000 0.444 382 L N 0.774 121.870 121.223 -0.212 0.000 2.012 382 L HA -0.126 4.214 4.340 0.000 0.000 0.210 382 L C 2.736 179.555 176.870 -0.086 0.000 1.073 382 L CA 1.528 56.129 54.840 -0.399 0.000 0.748 382 L CB -0.590 40.995 42.059 -0.789 0.000 0.891 382 L HN 0.301 nan 8.230 nan 0.000 0.431 383 E N 0.020 120.211 120.200 -0.015 0.000 2.209 383 E HA -0.232 4.118 4.350 0.000 0.000 0.196 383 E C 1.714 178.376 176.600 0.104 0.000 0.993 383 E CA 1.479 57.938 56.400 0.098 0.000 0.819 383 E CB -0.045 29.694 29.700 0.065 0.000 0.745 383 E HN 0.658 nan 8.360 nan 0.000 0.477 384 I N -3.237 117.370 120.570 0.063 0.000 4.082 384 I HA 0.172 4.342 4.170 0.000 0.000 0.337 384 I C 1.770 177.933 176.117 0.076 0.000 1.352 384 I CA -0.046 61.291 61.300 0.062 0.000 1.097 384 I CB 0.494 38.513 38.000 0.031 0.000 1.048 384 I HN -0.183 nan 8.210 nan 0.000 0.393 385 S N 2.099 117.856 115.700 0.095 0.000 2.427 385 S HA -0.350 4.120 4.470 0.000 0.000 0.231 385 S C 1.096 175.777 174.600 0.135 0.000 1.045 385 S CA 2.182 60.450 58.200 0.113 0.000 1.154 385 S CB -0.655 62.650 63.200 0.175 0.000 1.093 385 S HN 0.776 nan 8.310 nan 0.000 0.422 386 D N -0.947 119.556 120.400 0.173 0.000 2.746 386 D HA -0.159 4.482 4.640 0.000 0.000 0.241 386 D C -0.342 176.059 176.300 0.168 0.000 1.140 386 D CA 0.966 55.052 54.000 0.142 0.000 0.707 386 D CB -1.478 39.379 40.800 0.094 0.000 1.034 386 D HN 0.461 nan 8.370 nan 0.000 0.423 387 F N 0.006 119.992 119.950 0.061 0.000 1.890 387 F HA 0.202 4.730 4.527 0.000 0.000 0.261 387 F C 1.231 177.061 175.800 0.051 0.000 1.066 387 F CA -0.113 57.867 58.000 -0.033 0.000 1.235 387 F CB -0.714 38.178 39.000 -0.179 0.000 1.548 387 F HN -0.009 nan 8.300 nan 0.000 0.593 388 F N 2.775 122.803 119.950 0.130 0.000 2.102 388 F HA -0.046 4.481 4.527 0.001 0.000 0.298 388 F C 2.745 178.640 175.800 0.159 0.000 1.105 388 F CA 2.447 60.477 58.000 0.049 0.000 1.239 388 F CB -0.624 38.367 39.000 -0.016 0.000 0.991 388 F HN 0.056 nan 8.300 nan 0.000 0.474 389 R N 0.342 120.918 120.500 0.127 0.000 2.105 389 R HA -0.151 4.189 4.340 0.000 0.000 0.239 389 R C 1.994 178.266 176.300 -0.046 0.000 1.135 389 R CA 1.583 57.708 56.100 0.042 0.000 0.967 389 R CB -0.308 30.049 30.300 0.095 0.000 0.861 389 R HN 0.259 nan 8.270 nan 0.000 0.442 390 R N -0.556 119.943 120.500 -0.001 0.000 2.356 390 R HA 0.086 4.426 4.340 0.000 0.000 0.234 390 R C -0.539 175.689 176.300 -0.121 0.000 0.929 390 R CA -0.003 56.079 56.100 -0.031 0.000 1.084 390 R CB 0.256 30.575 30.300 0.032 0.000 1.105 390 R HN 0.250 nan 8.270 nan 0.000 0.515 391 H N -1.039 117.851 119.070 -0.299 0.000 2.865 391 H HA 0.197 4.753 4.556 0.001 0.000 0.372 391 H C -1.084 174.149 175.328 -0.160 0.000 1.173 391 H CA -0.833 55.051 56.048 -0.274 0.000 1.147 391 H CB 1.487 30.965 29.762 -0.474 0.000 1.805 391 H HN -0.073 nan 8.280 nan 0.000 0.553 392 E N 1.829 122.031 120.200 0.003 0.000 2.081 392 E HA 0.361 4.711 4.350 0.000 0.000 0.281 392 E C -1.114 175.557 176.600 0.118 0.000 0.986 392 E CA -0.586 55.830 56.400 0.027 0.000 0.796 392 E CB 0.591 30.281 29.700 -0.017 0.000 1.085 392 E HN 0.307 nan 8.360 nan 0.000 0.398 393 V N 7.402 127.422 119.914 0.177 0.000 2.288 393 V HA 0.350 4.471 4.120 0.000 0.000 0.266 393 V C -0.023 176.203 176.094 0.219 0.000 1.048 393 V CA -0.357 62.087 62.300 0.239 0.000 0.842 393 V CB 0.024 32.017 31.823 0.283 0.000 1.064 393 V HN 0.634 nan 8.190 nan 0.000 0.472 394 I N 3.017 123.666 120.570 0.132 0.000 2.545 394 I HA 0.715 4.885 4.170 0.000 0.000 0.292 394 I C 1.085 177.229 176.117 0.046 0.000 1.040 394 I CA -0.213 61.117 61.300 0.051 0.000 1.068 394 I CB 2.021 39.997 38.000 -0.040 0.000 1.251 394 I HN 0.672 nan 8.210 nan 0.000 0.424 395 G N 3.595 112.404 108.800 0.016 0.000 2.199 395 G HA2 -0.284 3.676 3.960 0.000 0.000 0.254 395 G HA3 -0.284 3.676 3.960 0.000 0.000 0.254 395 G C 0.302 175.192 174.900 -0.017 0.000 0.982 395 G CA 0.325 45.429 45.100 0.006 0.000 0.632 395 G HN 0.812 nan 8.290 nan 0.000 0.529 396 S N -0.141 115.550 115.700 -0.015 0.000 2.632 396 S HA 0.807 5.277 4.470 0.000 0.000 0.267 396 S C 0.263 174.824 174.600 -0.064 0.000 1.276 396 S CA 0.850 58.979 58.200 -0.118 0.000 0.998 396 S CB 2.004 65.109 63.200 -0.159 0.000 0.953 396 S HN 2.031 nan 8.310 nan 0.000 0.547 397 S N 0.591 116.231 115.700 -0.101 0.000 2.651 397 S HA 0.646 5.116 4.470 0.000 0.000 0.279 397 S C -1.156 173.433 174.600 -0.017 0.000 1.148 397 S CA -1.082 57.093 58.200 -0.043 0.000 0.837 397 S CB 0.667 63.850 63.200 -0.030 0.000 1.138 397 S HN 0.732 nan 8.310 nan 0.000 0.478 398 L N 1.780 123.015 121.223 0.020 0.000 2.287 398 L HA 0.533 4.873 4.340 0.000 0.000 0.287 398 L C -1.132 175.789 176.870 0.086 0.000 1.022 398 L CA -0.913 53.932 54.840 0.008 0.000 0.814 398 L CB 1.515 43.550 42.059 -0.040 0.000 1.217 398 L HN 0.640 nan 8.230 nan 0.000 0.420 399 L N 4.650 125.918 121.223 0.076 0.000 2.255 399 L HA 0.451 4.791 4.340 0.000 0.000 0.289 399 L C -0.795 176.174 176.870 0.166 0.000 1.046 399 L CA 0.173 55.114 54.840 0.168 0.000 0.816 399 L CB 0.333 42.503 42.059 0.184 0.000 1.197 399 L HN 0.172 nan 8.230 nan 0.000 0.427 400 F N 4.805 124.758 119.950 0.005 0.000 2.420 400 F HA 0.541 5.068 4.527 0.000 0.000 0.352 400 F C 0.160 176.117 175.800 0.261 0.000 1.108 400 F CA -0.397 57.597 58.000 -0.011 0.000 1.162 400 F CB 1.324 40.175 39.000 -0.247 0.000 1.118 400 F HN 0.099 nan 8.300 nan 0.000 0.510 401 V N 3.522 123.765 119.914 0.549 0.000 2.569 401 V HA 0.409 4.529 4.120 0.000 0.000 0.301 401 V C -0.715 175.559 176.094 0.300 0.000 1.044 401 V CA -0.850 61.597 62.300 0.245 0.000 0.874 401 V CB 1.471 33.213 31.823 -0.134 0.000 1.002 401 V HN 0.890 nan 8.190 nan 0.000 0.424 402 H N 0.793 119.955 119.070 0.153 0.000 2.864 402 H HA 0.794 5.350 4.556 0.000 0.000 0.354 402 H C -1.260 174.181 175.328 0.188 0.000 1.208 402 H CA -0.944 55.211 56.048 0.177 0.000 1.191 402 H CB 1.918 31.672 29.762 -0.012 0.000 1.889 402 H HN 0.474 nan 8.280 nan 0.000 0.574 403 D N -0.818 119.826 120.400 0.407 0.000 2.269 403 D HA 0.024 4.664 4.640 0.000 0.000 0.244 403 D C 0.819 177.201 176.300 0.137 0.000 0.992 403 D CA -0.458 53.694 54.000 0.254 0.000 0.894 403 D CB 1.186 42.092 40.800 0.176 0.000 1.248 403 D HN 0.967 nan 8.370 nan 0.000 0.468 404 H N 0.520 119.648 119.070 0.096 0.000 2.462 404 H HA -0.056 4.501 4.556 0.001 0.000 0.292 404 H C 1.545 176.830 175.328 -0.073 0.000 1.049 404 H CA 0.644 56.706 56.048 0.022 0.000 1.334 404 H CB -0.309 29.457 29.762 0.006 0.000 1.404 404 H HN 0.270 nan 8.280 nan 0.000 0.544 405 C N 0.470 119.221 119.300 -0.914 0.000 2.442 405 C HA -0.099 4.361 4.460 0.000 0.000 0.279 405 C C 1.478 176.182 174.990 -0.477 0.000 1.237 405 C CA 1.578 60.169 59.018 -0.713 0.000 1.722 405 C CB -0.563 26.839 27.740 -0.564 0.000 2.056 405 C HN 0.830 nan 8.230 nan 0.000 0.469 406 H N -3.834 115.173 119.070 -0.106 0.000 1.798 406 H HA 0.025 4.581 4.556 0.001 0.000 0.115 406 H C 0.509 175.807 175.328 -0.050 0.000 0.926 406 H CA 0.080 56.084 56.048 -0.072 0.000 0.414 406 H CB -0.673 29.044 29.762 -0.076 0.000 0.315 406 H HN 0.325 nan 8.280 nan 0.000 0.209 407 R N 1.880 122.426 120.500 0.076 0.000 2.566 407 R HA 0.347 4.687 4.340 0.000 0.000 0.273 407 R C -0.372 176.063 176.300 0.225 0.000 0.981 407 R CA 1.074 57.204 56.100 0.050 0.000 1.091 407 R CB 0.178 30.406 30.300 -0.119 0.000 0.924 407 R HN 0.298 nan 8.270 nan 0.000 0.411 408 A N 2.511 125.435 122.820 0.174 0.000 2.549 408 A HA 0.727 5.047 4.320 0.000 0.000 0.297 408 A C -0.944 176.786 177.584 0.243 0.000 1.061 408 A CA -0.116 52.047 52.037 0.211 0.000 0.690 408 A CB 2.228 21.100 19.000 -0.213 0.000 1.287 408 A HN 0.844 nan 8.150 nan 0.000 0.402 409 G N -0.668 108.349 108.800 0.362 0.000 2.698 409 G HA2 0.669 4.629 3.960 0.000 0.000 0.293 409 G HA3 0.669 4.629 3.960 0.000 0.000 0.293 409 G C -1.834 172.860 174.900 -0.343 0.000 1.437 409 G CA -0.391 44.622 45.100 -0.143 0.000 0.852 409 G HN 1.407 nan 8.290 nan 0.000 0.499 410 V N 0.516 119.874 119.914 -0.927 0.000 2.808 410 V HA 0.737 4.857 4.120 0.000 0.000 0.308 410 V C -1.082 174.484 176.094 -0.880 0.000 1.099 410 V CA -0.734 61.115 62.300 -0.752 0.000 0.920 410 V CB 2.048 33.388 31.823 -0.806 0.000 1.014 410 V HN 0.774 nan 8.190 nan 0.000 0.425 411 W N 3.053 124.276 121.300 -0.128 0.000 3.031 411 W HA 0.684 5.344 4.660 0.000 0.000 0.337 411 W C -1.326 175.159 176.519 -0.057 0.000 1.187 411 W CA -0.879 56.432 57.345 -0.056 0.000 1.166 411 W CB 2.216 31.680 29.460 0.007 0.000 1.437 411 W HN 0.354 nan 8.180 nan 0.000 0.551 412 L N 2.567 123.926 121.223 0.226 0.000 2.312 412 L HA 0.491 4.831 4.340 0.000 0.000 0.281 412 L C -0.083 176.856 176.870 0.116 0.000 1.070 412 L CA -0.198 54.722 54.840 0.134 0.000 0.805 412 L CB 0.784 42.975 42.059 0.219 0.000 1.174 412 L HN 0.205 nan 8.230 nan 0.000 0.434 413 I N 1.516 121.992 120.570 -0.157 0.000 3.195 413 I HA 0.487 4.657 4.170 0.000 0.000 0.313 413 I C -1.332 174.492 176.117 -0.490 0.000 1.237 413 I CA -0.482 60.700 61.300 -0.198 0.000 0.963 413 I CB 2.001 39.995 38.000 -0.010 0.000 1.278 413 I HN 0.651 nan 8.210 nan 0.000 0.460 414 D N 3.722 123.948 120.400 -0.291 0.000 3.515 414 D HA -0.235 4.406 4.640 0.000 0.000 0.247 414 D C -1.021 175.084 176.300 -0.325 0.000 1.084 414 D CA 0.745 54.629 54.000 -0.193 0.000 1.030 414 D CB -1.025 39.701 40.800 -0.124 0.000 0.946 414 D HN 0.409 nan 8.370 nan 0.000 0.420 415 F N 0.678 120.668 119.950 0.066 0.000 2.798 415 F HA 0.379 4.907 4.527 0.001 0.000 0.291 415 F C 2.191 178.051 175.800 0.100 0.000 1.174 415 F CA 0.023 58.079 58.000 0.094 0.000 1.392 415 F CB 0.429 39.473 39.000 0.073 0.000 0.966 415 F HN 0.326 nan 8.300 nan 0.000 0.509 416 G N 1.315 110.214 108.800 0.164 0.000 2.545 416 G HA2 -0.228 3.732 3.960 0.000 0.000 0.217 416 G HA3 -0.228 3.732 3.960 0.000 0.000 0.217 416 G C 0.664 175.656 174.900 0.153 0.000 1.218 416 G CA 0.364 45.549 45.100 0.142 0.000 0.787 416 G HN 0.416 nan 8.290 nan 0.000 0.571 417 K N 0.635 121.114 120.400 0.133 0.000 2.499 417 K HA 0.546 4.867 4.320 0.000 0.000 0.215 417 K C -1.282 175.415 176.600 0.162 0.000 1.041 417 K CA -0.286 56.081 56.287 0.134 0.000 1.031 417 K CB 1.198 33.753 32.500 0.092 0.000 1.479 417 K HN -0.070 nan 8.250 nan 0.000 0.518 418 T N 1.999 116.698 114.554 0.241 0.000 2.809 418 T HA 0.298 4.648 4.350 0.000 0.000 0.296 418 T C -0.496 174.391 174.700 0.311 0.000 1.015 418 T CA -0.615 61.664 62.100 0.299 0.000 0.954 418 T CB 1.160 70.305 68.868 0.462 0.000 0.950 418 T HN 0.644 nan 8.240 nan 0.000 0.450 419 T N 1.839 116.504 114.554 0.185 0.000 2.908 419 T HA 0.693 5.043 4.350 0.000 0.000 0.290 419 T C -3.132 171.466 174.700 -0.169 0.000 1.034 419 T CA -2.832 59.320 62.100 0.088 0.000 1.010 419 T CB 1.673 70.553 68.868 0.020 0.000 1.068 419 T HN 0.052 nan 8.240 nan 0.000 0.481 420 P HA 0.289 nan 4.420 nan 0.000 0.271 420 P C -0.433 176.646 177.300 -0.370 0.000 1.216 420 P CA -0.445 62.237 63.100 -0.697 0.000 0.771 420 P CB 0.379 31.844 31.700 -0.392 0.000 0.864 421 L N 5.204 126.210 121.223 -0.362 0.000 2.418 421 L HA 0.377 4.717 4.340 0.000 0.000 0.265 421 L C -1.700 175.079 176.870 -0.152 0.000 1.143 421 L CA -2.069 52.650 54.840 -0.202 0.000 0.809 421 L CB -0.069 41.885 42.059 -0.175 0.000 1.124 421 L HN 0.236 nan 8.230 nan 0.000 0.456 422 P HA -0.070 nan 4.420 nan 0.000 0.273 422 P C -0.698 176.565 177.300 -0.062 0.000 1.252 422 P CA -0.267 62.789 63.100 -0.074 0.000 0.809 422 P CB 0.217 31.884 31.700 -0.054 0.000 1.017 423 N N 1.194 119.867 118.700 -0.045 0.000 2.278 423 N HA 0.007 4.748 4.740 0.000 0.000 0.287 423 N C 1.053 176.545 175.510 -0.029 0.000 1.374 423 N CA 1.664 54.695 53.050 -0.032 0.000 1.007 423 N CB -1.135 37.339 38.487 -0.023 0.000 1.428 423 N HN 0.761 nan 8.380 nan 0.000 0.489 424 G N 1.303 110.085 108.800 -0.030 0.000 2.182 424 G HA2 -0.264 3.697 3.960 0.000 0.000 0.248 424 G HA3 -0.264 3.697 3.960 0.000 0.000 0.248 424 G C -0.152 174.728 174.900 -0.035 0.000 1.042 424 G CA -0.267 44.817 45.100 -0.026 0.000 0.775 424 G HN 0.584 nan 8.290 nan 0.000 0.501 425 Q N -1.172 118.597 119.800 -0.051 0.000 2.257 425 Q HA 0.841 5.182 4.340 0.000 0.000 0.262 425 Q C 0.147 176.101 176.000 -0.077 0.000 0.997 425 Q CA -0.638 55.129 55.803 -0.061 0.000 0.873 425 Q CB 2.096 30.793 28.738 -0.067 0.000 1.312 425 Q HN 0.422 nan 8.270 nan 0.000 0.450 426 I N 1.237 121.757 120.570 -0.084 0.000 2.994 426 I HA 0.453 4.623 4.170 0.000 0.000 0.306 426 I C -1.196 174.826 176.117 -0.157 0.000 1.195 426 I CA -0.840 60.395 61.300 -0.108 0.000 1.001 426 I CB 2.182 40.142 38.000 -0.066 0.000 1.244 426 I HN 0.348 nan 8.210 nan 0.000 0.437 427 L N 1.956 123.020 121.223 -0.265 0.000 2.341 427 L HA 0.436 4.776 4.340 0.000 0.000 0.267 427 L C -0.282 176.371 176.870 -0.362 0.000 1.009 427 L CA -0.558 54.052 54.840 -0.383 0.000 0.819 427 L CB 1.864 43.505 42.059 -0.696 0.000 1.323 427 L HN 0.657 nan 8.230 nan 0.000 0.425 428 D N -1.991 118.273 120.400 -0.227 0.000 2.369 428 D HA -0.037 4.604 4.640 0.000 0.000 0.211 428 D C 0.781 177.130 176.300 0.081 0.000 1.077 428 D CA -0.088 53.886 54.000 -0.043 0.000 0.842 428 D CB 0.035 40.843 40.800 0.012 0.000 0.947 428 D HN 0.565 nan 8.370 nan 0.000 0.509 429 H N -0.443 118.634 119.070 0.013 0.000 3.329 429 H HA -0.186 4.371 4.556 0.001 0.000 0.245 429 H C 0.890 176.309 175.328 0.152 0.000 1.099 429 H CA 1.475 57.574 56.048 0.085 0.000 1.186 429 H CB -0.979 28.869 29.762 0.143 0.000 1.243 429 H HN 0.417 nan 8.280 nan 0.000 0.319 430 R N 0.279 120.896 120.500 0.194 0.000 2.350 430 R HA 0.093 4.433 4.340 0.000 0.000 0.199 430 R C 1.117 177.485 176.300 0.112 0.000 0.876 430 R CA 0.131 56.328 56.100 0.161 0.000 1.062 430 R CB 0.757 31.140 30.300 0.140 0.000 1.263 430 R HN 0.246 nan 8.270 nan 0.000 0.641 431 R N 2.800 123.349 120.500 0.082 0.000 2.734 431 R HA 0.151 4.491 4.340 0.000 0.000 0.266 431 R C -2.498 173.850 176.300 0.080 0.000 1.044 431 R CA -1.316 54.822 56.100 0.062 0.000 1.128 431 R CB -0.593 29.728 30.300 0.034 0.000 1.010 431 R HN -0.240 nan 8.270 nan 0.000 0.461 432 P HA -0.120 nan 4.420 nan 0.000 0.266 432 P C -1.131 176.237 177.300 0.113 0.000 1.195 432 P CA -0.054 63.097 63.100 0.085 0.000 0.768 432 P CB 0.263 31.986 31.700 0.038 0.000 0.838 433 W N 3.851 125.150 121.300 -0.001 0.000 2.368 433 W HA 0.242 4.903 4.660 0.001 0.000 0.316 433 W C -0.315 176.204 176.519 -0.000 0.000 1.375 433 W CA -0.166 57.173 57.345 -0.009 0.000 1.261 433 W CB 0.187 29.635 29.460 -0.020 0.000 1.298 433 W HN 0.286 nan 8.180 nan 0.000 0.539 434 E N 4.658 124.459 120.200 -0.664 0.000 2.683 434 E HA 0.068 4.418 4.350 0.000 0.000 0.224 434 E C -0.395 175.792 176.600 -0.689 0.000 1.046 434 E CA -0.270 55.724 56.400 -0.676 0.000 0.811 434 E CB -0.002 29.520 29.700 -0.297 0.000 1.296 434 E HN 0.346 nan 8.360 nan 0.000 0.421 435 E N 1.767 121.336 120.200 -1.052 0.000 0.885 435 E HA -0.285 4.065 4.350 0.000 0.000 0.251 435 E C 0.601 177.143 176.600 -0.098 0.000 0.717 435 E CA 1.625 57.805 56.400 -0.367 0.000 0.816 435 E CB -0.804 28.762 29.700 -0.223 0.000 0.900 435 E HN 0.891 nan 8.360 nan 0.000 0.281 436 G N 2.664 111.490 108.800 0.044 0.000 2.551 436 G HA2 -0.256 3.704 3.960 0.000 0.000 0.186 436 G HA3 -0.256 3.704 3.960 0.000 0.000 0.186 436 G C 0.646 175.573 174.900 0.045 0.000 1.002 436 G CA 0.217 45.345 45.100 0.047 0.000 0.723 436 G HN 0.483 nan 8.290 nan 0.000 0.481 437 N N 1.033 119.756 118.700 0.037 0.000 2.353 437 N HA 0.095 4.835 4.740 0.000 0.000 0.185 437 N C 1.332 176.895 175.510 0.088 0.000 1.098 437 N CA 0.728 53.798 53.050 0.034 0.000 0.872 437 N CB -0.327 38.155 38.487 -0.008 0.000 0.970 437 N HN 0.490 nan 8.380 nan 0.000 0.467 438 R N -0.802 119.821 120.500 0.204 0.000 4.000 438 R HA -0.139 4.202 4.340 0.000 0.000 0.348 438 R C -0.843 175.522 176.300 0.108 0.000 1.204 438 R CA 0.932 57.130 56.100 0.163 0.000 0.987 438 R CB -1.859 28.465 30.300 0.042 0.000 1.446 438 R HN 0.442 nan 8.270 nan 0.000 0.555 439 E N 1.351 121.666 120.200 0.192 0.000 2.392 439 E HA -0.030 4.321 4.350 0.000 0.000 0.264 439 E C 0.925 177.592 176.600 0.111 0.000 1.024 439 E CA 0.641 57.102 56.400 0.102 0.000 0.903 439 E CB 0.535 30.310 29.700 0.125 0.000 0.963 439 E HN 0.266 nan 8.360 nan 0.000 0.432 440 D N 0.246 120.693 120.400 0.079 0.000 2.433 440 D HA 0.137 4.777 4.640 0.000 0.000 0.211 440 D C 1.123 177.505 176.300 0.136 0.000 1.114 440 D CA 0.280 54.321 54.000 0.069 0.000 0.837 440 D CB 0.306 41.184 40.800 0.131 0.000 0.984 440 D HN 0.580 nan 8.370 nan 0.000 0.505 441 G N 0.357 109.274 108.800 0.194 0.000 2.180 441 G HA2 -0.484 3.476 3.960 0.000 0.000 0.263 441 G HA3 -0.484 3.476 3.960 0.000 0.000 0.263 441 G C 0.655 175.700 174.900 0.241 0.000 0.989 441 G CA 0.744 45.959 45.100 0.193 0.000 0.692 441 G HN 0.453 nan 8.290 nan 0.000 0.526 442 Y N 0.193 120.624 120.300 0.219 0.000 2.081 442 Y HA -0.140 4.410 4.550 0.001 0.000 0.280 442 Y C 2.717 178.733 175.900 0.194 0.000 1.163 442 Y CA 2.346 60.574 58.100 0.214 0.000 1.135 442 Y CB -0.162 38.470 38.460 0.287 0.000 0.970 442 Y HN 0.325 nan 8.280 nan 0.000 0.498 443 L N -0.666 120.889 121.223 0.553 0.000 2.217 443 L HA -0.177 4.164 4.340 0.000 0.000 0.211 443 L C 2.315 179.312 176.870 0.212 0.000 1.107 443 L CA 0.676 55.742 54.840 0.377 0.000 0.783 443 L CB -0.485 41.795 42.059 0.368 0.000 0.919 443 L HN 0.366 nan 8.230 nan 0.000 0.442 444 L N 0.101 121.440 121.223 0.194 0.000 2.046 444 L HA -0.062 4.279 4.340 0.000 0.000 0.208 444 L C 2.281 179.227 176.870 0.125 0.000 1.077 444 L CA 2.133 57.055 54.840 0.137 0.000 0.747 444 L CB -1.012 41.121 42.059 0.125 0.000 0.896 444 L HN 0.091 nan 8.230 nan 0.000 0.432 445 G N -0.394 108.475 108.800 0.115 0.000 2.404 445 G HA2 -0.262 3.699 3.960 0.000 0.000 0.215 445 G HA3 -0.262 3.699 3.960 0.000 0.000 0.215 445 G C 1.548 176.484 174.900 0.059 0.000 1.174 445 G CA 0.884 46.074 45.100 0.149 0.000 0.780 445 G HN 0.410 nan 8.290 nan 0.000 0.537 446 L N 1.093 122.304 121.223 -0.019 0.000 2.046 446 L HA -0.007 4.333 4.340 0.000 0.000 0.208 446 L C 2.118 178.968 176.870 -0.033 0.000 1.077 446 L CA 2.079 56.885 54.840 -0.057 0.000 0.747 446 L CB -0.616 41.452 42.059 0.015 0.000 0.896 446 L HN 0.094 nan 8.230 nan 0.000 0.432 447 D N -0.254 120.163 120.400 0.027 0.000 2.116 447 D HA -0.200 4.440 4.640 0.000 0.000 0.193 447 D C 1.913 178.223 176.300 0.016 0.000 0.998 447 D CA 1.351 55.366 54.000 0.026 0.000 0.836 447 D CB -0.316 40.517 40.800 0.056 0.000 0.951 447 D HN 0.403 nan 8.370 nan 0.000 0.449 448 N N 0.637 119.374 118.700 0.061 0.000 2.120 448 N HA -0.098 4.642 4.740 0.000 0.000 0.188 448 N C 2.061 177.578 175.510 0.011 0.000 1.024 448 N CA 0.206 53.322 53.050 0.111 0.000 0.852 448 N CB -0.427 38.228 38.487 0.280 0.000 1.003 448 N HN 0.232 nan 8.380 nan 0.000 0.424 449 L N 0.802 121.903 121.223 -0.203 0.000 2.046 449 L HA -0.076 4.264 4.340 0.000 0.000 0.208 449 L C 1.970 178.658 176.870 -0.304 0.000 1.077 449 L CA 1.018 55.547 54.840 -0.518 0.000 0.747 449 L CB -0.115 41.558 42.059 -0.642 0.000 0.896 449 L HN 0.083 nan 8.230 nan 0.000 0.432 450 I N -0.759 119.707 120.570 -0.174 0.000 2.353 450 I HA -0.165 4.005 4.170 0.000 0.000 0.248 450 I C 2.490 178.552 176.117 -0.092 0.000 1.119 450 I CA 1.057 62.283 61.300 -0.125 0.000 1.417 450 I CB -0.713 37.239 38.000 -0.078 0.000 1.078 450 I HN 0.331 nan 8.210 nan 0.000 0.421 451 G N 1.165 109.931 108.800 -0.057 0.000 2.422 451 G HA2 -0.189 3.772 3.960 0.000 0.000 0.218 451 G HA3 -0.189 3.772 3.960 0.000 0.000 0.218 451 G C 1.680 176.559 174.900 -0.034 0.000 1.146 451 G CA 0.598 45.682 45.100 -0.026 0.000 0.769 451 G HN 0.314 nan 8.290 nan 0.000 0.547 452 I N 0.194 120.731 120.570 -0.055 0.000 2.286 452 I HA -0.044 4.126 4.170 0.000 0.000 0.245 452 I C 2.603 178.651 176.117 -0.114 0.000 1.104 452 I CA 0.566 61.835 61.300 -0.052 0.000 1.397 452 I CB -0.138 37.851 38.000 -0.019 0.000 1.072 452 I HN 0.119 nan 8.210 nan 0.000 0.417 453 L N 0.445 121.544 121.223 -0.207 0.000 2.109 453 L HA -0.105 4.235 4.340 0.000 0.000 0.207 453 L C 2.856 179.671 176.870 -0.091 0.000 1.086 453 L CA 1.058 55.781 54.840 -0.194 0.000 0.760 453 L CB -0.725 41.190 42.059 -0.239 0.000 0.910 453 L HN 0.210 nan 8.230 nan 0.000 0.437 454 A N 0.616 123.392 122.820 -0.074 0.000 1.902 454 A HA -0.261 4.060 4.320 0.000 0.000 0.217 454 A C 2.038 179.605 177.584 -0.028 0.000 1.181 454 A CA 2.153 54.164 52.037 -0.043 0.000 0.623 454 A CB -0.727 18.251 19.000 -0.037 0.000 0.818 454 A HN 0.473 nan 8.150 nan 0.000 0.443 455 N N 0.063 118.748 118.700 -0.025 0.000 2.084 455 N HA -0.098 4.642 4.740 0.000 0.000 0.190 455 N C 1.526 177.034 175.510 -0.004 0.000 1.030 455 N CA 1.524 54.569 53.050 -0.008 0.000 0.849 455 N CB -0.421 38.068 38.487 0.002 0.000 1.012 455 N HN 0.446 nan 8.380 nan 0.000 0.423 456 L N 0.046 121.264 121.223 -0.008 0.000 2.187 456 L HA -0.090 4.250 4.340 0.000 0.000 0.213 456 L C 1.051 177.919 176.870 -0.003 0.000 1.100 456 L CA 0.496 55.338 54.840 0.003 0.000 0.765 456 L CB -0.875 41.188 42.059 0.007 0.000 0.904 456 L HN 0.396 nan 8.230 nan 0.000 0.437 457 A N 0.000 122.812 122.820 -0.013 0.000 2.254 457 A HA 0.000 4.320 4.320 0.000 0.000 0.244 457 A CA 0.000 52.028 52.037 -0.015 0.000 0.836 457 A CB 0.000 18.994 19.000 -0.010 0.000 0.831 457 A HN 0.000 nan 8.150 nan 0.000 0.486