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 1sl6_1_C DATA FIRST_RESID 219 DATA SEQUENCE PEKSKLQEIY QELTQLXXXX XXXXXXXKQQ QIYQELTDLK TAFERLcRHc DATA SEQUENCE PKDWTFFQGN cYFMSNSQRN WHDSVTAcQE VRAQLVVIKT AEEQNFLQLQ DATA SEQUENCE TSRSNRFSWM GLSDLNQEGT WQWVDGSPLS PSFQRYWNSG EPNNSGNEDC DATA SEQUENCE AEFSGSGWND NRCDVDNYWI cKKPAAcFR 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 219 P HA 0.000 nan 4.420 nan 0.000 0.216 219 P C 0.000 177.311 177.300 0.018 0.000 1.155 219 P CA 0.000 63.092 63.100 -0.014 0.000 0.800 219 P CB 0.000 31.664 31.700 -0.061 0.000 0.726 220 E N 0.227 120.457 120.200 0.049 0.000 2.107 220 E HA -0.058 4.292 4.350 0.000 0.000 0.191 220 E C 1.340 178.043 176.600 0.171 0.000 0.982 220 E CA 1.062 57.563 56.400 0.169 0.000 0.809 220 E CB -0.068 29.846 29.700 0.356 0.000 0.756 220 E HN 0.389 nan 8.360 nan 0.000 0.459 221 K N 0.709 121.067 120.400 -0.070 0.000 2.152 221 K HA -0.100 4.220 4.320 0.000 0.000 0.206 221 K C 2.310 178.916 176.600 0.009 0.000 1.048 221 K CA 1.180 57.388 56.287 -0.132 0.000 0.933 221 K CB -0.149 32.117 32.500 -0.390 0.000 0.721 221 K HN -0.066 nan 8.250 nan 0.000 0.447 222 S N 1.093 116.796 115.700 0.005 0.000 2.357 222 S HA -0.087 4.383 4.470 0.000 0.000 0.221 222 S C 1.679 176.319 174.600 0.067 0.000 1.031 222 S CA 1.099 59.312 58.200 0.023 0.000 0.982 222 S CB 0.081 63.285 63.200 0.006 0.000 0.853 222 S HN 0.198 nan 8.310 nan 0.000 0.458 223 K N 0.477 120.931 120.400 0.089 0.000 2.147 223 K HA -0.060 4.260 4.320 0.000 0.000 0.205 223 K C 1.995 178.683 176.600 0.147 0.000 1.049 223 K CA 1.100 57.447 56.287 0.100 0.000 0.936 223 K CB -0.302 32.260 32.500 0.104 0.000 0.722 223 K HN 0.284 nan 8.250 nan 0.000 0.446 224 L N 1.525 122.881 121.223 0.223 0.000 2.005 224 L HA -0.181 4.159 4.340 0.000 0.000 0.207 224 L C 2.447 179.527 176.870 0.351 0.000 1.072 224 L CA 1.793 56.840 54.840 0.345 0.000 0.744 224 L CB -0.595 41.728 42.059 0.440 0.000 0.895 224 L HN 0.050 nan 8.230 nan 0.000 0.433 225 Q N -0.137 119.796 119.800 0.221 0.000 2.197 225 Q HA -0.287 4.053 4.340 0.000 0.000 0.207 225 Q C 2.116 178.226 176.000 0.184 0.000 0.984 225 Q CA 2.014 57.917 55.803 0.166 0.000 0.869 225 Q CB -0.293 28.478 28.738 0.055 0.000 0.906 225 Q HN 0.613 nan 8.270 nan 0.000 0.426 226 E N -0.187 120.092 120.200 0.130 0.000 2.085 226 E HA -0.166 4.184 4.350 0.000 0.000 0.194 226 E C 1.671 178.312 176.600 0.068 0.000 0.994 226 E CA 1.598 58.046 56.400 0.080 0.000 0.801 226 E CB -0.348 29.383 29.700 0.051 0.000 0.743 226 E HN 0.572 nan 8.360 nan 0.000 0.453 227 I N -0.382 120.232 120.570 0.074 0.000 2.226 227 I HA -0.275 3.896 4.170 0.000 0.000 0.245 227 I C 1.749 177.824 176.117 -0.070 0.000 1.100 227 I CA 1.143 62.402 61.300 -0.069 0.000 1.374 227 I CB -0.347 37.513 38.000 -0.233 0.000 1.057 227 I HN 0.187 nan 8.210 nan 0.000 0.413 228 Y N 1.123 121.422 120.300 -0.001 0.000 2.200 228 Y HA -0.239 4.311 4.550 0.000 0.000 0.290 228 Y C 2.750 178.651 175.900 0.003 0.000 1.137 228 Y CA 1.270 59.382 58.100 0.020 0.000 1.163 228 Y CB -0.612 37.885 38.460 0.061 0.000 0.988 228 Y HN 0.183 nan 8.280 nan 0.000 0.518 229 Q N -0.051 119.844 119.800 0.159 0.000 2.077 229 Q HA -0.218 4.122 4.340 0.000 0.000 0.206 229 Q C 1.966 177.986 176.000 0.033 0.000 0.989 229 Q CA 1.634 57.486 55.803 0.082 0.000 0.853 229 Q CB -0.145 28.630 28.738 0.061 0.000 0.907 229 Q HN 0.438 nan 8.270 nan 0.000 0.418 230 E N 0.487 120.688 120.200 0.001 0.000 2.204 230 E HA -0.114 4.236 4.350 0.000 0.000 0.194 230 E C 2.004 178.572 176.600 -0.052 0.000 0.989 230 E CA 0.665 57.045 56.400 -0.034 0.000 0.824 230 E CB -0.056 29.608 29.700 -0.060 0.000 0.756 230 E HN 0.411 nan 8.360 nan 0.000 0.477 231 L N 0.495 121.681 121.223 -0.061 0.000 2.044 231 L HA -0.121 4.219 4.340 0.000 0.000 0.205 231 L C 2.435 179.286 176.870 -0.032 0.000 1.075 231 L CA 1.312 56.106 54.840 -0.077 0.000 0.747 231 L CB -0.580 41.411 42.059 -0.113 0.000 0.903 231 L HN 0.101 nan 8.230 nan 0.000 0.435 232 T N -0.800 113.761 114.554 0.013 0.000 2.684 232 T HA -0.279 4.071 4.350 0.000 0.000 0.267 232 T C 1.489 176.196 174.700 0.011 0.000 1.036 232 T CA 1.238 63.356 62.100 0.030 0.000 1.148 232 T CB -0.272 68.628 68.868 0.054 0.000 0.863 232 T HN 0.360 nan 8.240 nan 0.000 0.436 233 Q N 0.832 120.633 119.800 0.002 0.000 2.476 233 Q HA 0.348 4.688 4.340 0.000 0.000 0.215 233 Q C 0.114 176.100 176.000 -0.022 0.000 0.966 233 Q CA 0.144 55.944 55.803 -0.005 0.000 0.976 233 Q CB -0.236 28.498 28.738 -0.007 0.000 0.988 233 Q HN 0.480 nan 8.270 nan 0.000 0.526 247 Q N -0.114 119.711 119.800 0.042 0.000 2.354 247 Q HA -0.058 4.282 4.340 0.000 0.000 0.203 247 Q C 2.310 178.394 176.000 0.140 0.000 0.933 247 Q CA 1.739 57.595 55.803 0.089 0.000 0.901 247 Q CB 0.195 28.977 28.738 0.074 0.000 1.007 247 Q HN 0.765 nan 8.270 nan 0.000 0.495 248 Q N 0.712 120.553 119.800 0.068 0.000 2.181 248 Q HA -0.273 4.067 4.340 0.000 0.000 0.205 248 Q C 1.658 177.734 176.000 0.127 0.000 0.980 248 Q CA 1.892 57.744 55.803 0.081 0.000 0.862 248 Q CB -0.872 27.881 28.738 0.025 0.000 0.905 248 Q HN 0.512 nan 8.270 nan 0.000 0.429 249 Q N 0.033 119.888 119.800 0.091 0.000 2.181 249 Q HA -0.073 4.267 4.340 0.000 0.000 0.205 249 Q C 1.799 177.844 176.000 0.076 0.000 0.980 249 Q CA 1.988 57.832 55.803 0.069 0.000 0.862 249 Q CB -0.346 28.419 28.738 0.046 0.000 0.905 249 Q HN 0.816 nan 8.270 nan 0.000 0.429 250 I N -1.185 119.449 120.570 0.107 0.000 2.500 250 I HA -0.185 3.985 4.170 0.000 0.000 0.252 250 I C 1.226 177.344 176.117 0.002 0.000 1.142 250 I CA 0.684 62.010 61.300 0.045 0.000 1.451 250 I CB -0.180 37.838 38.000 0.030 0.000 1.093 250 I HN 0.166 nan 8.210 nan 0.000 0.430 251 Y N 0.720 121.021 120.300 0.002 0.000 2.457 251 Y HA -0.159 4.391 4.550 0.000 0.000 0.292 251 Y C 2.627 178.530 175.900 0.005 0.000 1.125 251 Y CA 0.806 58.908 58.100 0.004 0.000 1.254 251 Y CB -0.324 38.141 38.460 0.007 0.000 1.012 251 Y HN 0.150 nan 8.280 nan 0.000 0.555 252 Q N 0.688 120.573 119.800 0.140 0.000 2.020 252 Q HA -0.168 4.172 4.340 0.000 0.000 0.202 252 Q C 1.875 177.900 176.000 0.041 0.000 0.982 252 Q CA 1.907 57.758 55.803 0.080 0.000 0.838 252 Q CB -0.060 28.715 28.738 0.061 0.000 0.899 252 Q HN 0.219 nan 8.270 nan 0.000 0.423 253 E N -0.048 120.163 120.200 0.019 0.000 2.268 253 E HA -0.135 4.215 4.350 0.000 0.000 0.195 253 E C 1.867 178.450 176.600 -0.028 0.000 0.995 253 E CA 0.453 56.849 56.400 -0.007 0.000 0.836 253 E CB -0.226 29.464 29.700 -0.017 0.000 0.763 253 E HN 0.307 nan 8.360 nan 0.000 0.491 254 L N 0.865 122.060 121.223 -0.047 0.000 2.109 254 L HA -0.073 4.267 4.340 0.000 0.000 0.207 254 L C 2.033 178.884 176.870 -0.032 0.000 1.086 254 L CA 1.608 56.399 54.840 -0.082 0.000 0.760 254 L CB -0.573 41.379 42.059 -0.177 0.000 0.910 254 L HN -0.020 nan 8.230 nan 0.000 0.437 255 T N -0.921 113.639 114.554 0.010 0.000 2.857 255 T HA -0.124 4.226 4.350 0.000 0.000 0.266 255 T C 1.376 176.087 174.700 0.018 0.000 1.048 255 T CA 1.419 63.536 62.100 0.029 0.000 1.139 255 T CB -0.295 68.604 68.868 0.051 0.000 0.874 255 T HN 0.312 nan 8.240 nan 0.000 0.455 256 D N 0.797 121.204 120.400 0.011 0.000 2.178 256 D HA -0.023 4.617 4.640 0.000 0.000 0.201 256 D C 1.839 178.141 176.300 0.004 0.000 0.980 256 D CA 0.362 54.366 54.000 0.008 0.000 0.842 256 D CB -0.256 40.546 40.800 0.004 0.000 0.948 256 D HN 0.174 nan 8.370 nan 0.000 0.472 257 L N 0.639 121.856 121.223 -0.010 0.000 2.095 257 L HA -0.003 4.337 4.340 0.000 0.000 0.204 257 L C 1.908 178.777 176.870 -0.002 0.000 1.080 257 L CA 1.688 56.516 54.840 -0.020 0.000 0.759 257 L CB -0.380 41.645 42.059 -0.056 0.000 0.914 257 L HN -0.189 nan 8.230 nan 0.000 0.439 258 K N -1.203 119.192 120.400 -0.007 0.000 2.026 258 K HA -0.159 4.161 4.320 0.000 0.000 0.208 258 K C 1.867 178.508 176.600 0.068 0.000 1.048 258 K CA 1.998 58.293 56.287 0.013 0.000 0.929 258 K CB -0.232 32.274 32.500 0.010 0.000 0.713 258 K HN 0.389 nan 8.250 nan 0.000 0.439 259 T N 0.731 115.312 114.554 0.046 0.000 2.720 259 T HA -0.157 4.193 4.350 0.000 0.000 0.268 259 T C 1.848 176.572 174.700 0.040 0.000 1.037 259 T CA 1.351 63.474 62.100 0.038 0.000 1.144 259 T CB -0.375 68.506 68.868 0.023 0.000 0.864 259 T HN 0.416 nan 8.240 nan 0.000 0.444 260 A N 0.638 123.487 122.820 0.047 0.000 1.978 260 A HA -0.061 4.259 4.320 0.000 0.000 0.220 260 A C 1.969 179.614 177.584 0.102 0.000 1.170 260 A CA 1.331 53.399 52.037 0.052 0.000 0.636 260 A CB -0.767 18.258 19.000 0.042 0.000 0.810 260 A HN 0.485 nan 8.150 nan 0.000 0.448 261 F N 0.300 120.216 119.950 -0.056 0.000 2.179 261 F HA 0.096 4.624 4.527 0.000 0.000 0.292 261 F C 1.999 177.780 175.800 -0.033 0.000 1.089 261 F CA 1.469 59.431 58.000 -0.062 0.000 1.295 261 F CB -0.421 38.513 39.000 -0.111 0.000 1.041 261 F HN 0.276 nan 8.300 nan 0.000 0.487 262 E N 0.076 120.217 120.200 -0.098 0.000 2.267 262 E HA -0.232 4.118 4.350 0.000 0.000 0.197 262 E C 2.190 178.703 176.600 -0.145 0.000 0.998 262 E CA 0.839 57.150 56.400 -0.149 0.000 0.830 262 E CB -0.221 29.484 29.700 0.008 0.000 0.751 262 E HN 0.282 nan 8.360 nan 0.000 0.491 263 R N 0.429 120.872 120.500 -0.096 0.000 2.193 263 R HA -0.125 4.215 4.340 0.000 0.000 0.229 263 R C 1.618 177.842 176.300 -0.127 0.000 1.110 263 R CA 0.873 56.933 56.100 -0.067 0.000 0.988 263 R CB -0.032 30.247 30.300 -0.035 0.000 0.871 263 R HN 0.230 nan 8.270 nan 0.000 0.458 264 L N -0.430 120.662 121.223 -0.218 0.000 2.341 264 L HA 0.061 4.401 4.340 0.000 0.000 0.214 264 L C 0.593 177.271 176.870 -0.321 0.000 1.115 264 L CA -0.218 54.467 54.840 -0.259 0.000 0.820 264 L CB 0.155 42.045 42.059 -0.281 0.000 0.944 264 L HN 0.122 nan 8.230 nan 0.000 0.452 265 c N 2.805 121.214 118.600 -0.319 0.000 2.322 265 c HA 0.279 4.849 4.570 0.000 0.000 0.343 265 c C 1.236 175.207 174.090 -0.198 0.000 1.190 265 c CA -0.600 55.557 56.329 -0.288 0.000 1.704 265 c CB -1.010 41.365 42.510 -0.226 0.000 2.293 265 c HN 0.456 nan 8.230 nan 0.000 0.523 266 R N 2.218 122.521 120.500 -0.329 0.000 2.583 266 R HA 0.208 4.549 4.340 0.000 0.000 0.329 266 R C -0.906 175.213 176.300 -0.301 0.000 1.166 266 R CA -0.451 55.497 56.100 -0.253 0.000 1.264 266 R CB -0.375 29.612 30.300 -0.521 0.000 1.324 266 R HN 0.660 nan 8.270 nan 0.000 0.684 267 H N 0.561 119.588 119.070 -0.073 0.000 2.527 267 H HA 0.366 4.922 4.556 0.000 0.000 0.321 267 H C -0.280 175.036 175.328 -0.020 0.000 1.087 267 H CA -0.486 55.524 56.048 -0.064 0.000 1.337 267 H CB 1.627 31.346 29.762 -0.071 0.000 1.440 267 H HN 0.262 nan 8.280 nan 0.000 0.490 268 c N 4.978 123.658 118.600 0.133 0.000 2.614 268 c HA 0.372 4.942 4.570 0.000 0.000 0.320 268 c C -1.784 172.281 174.090 -0.041 0.000 1.200 268 c CA -1.313 55.052 56.329 0.060 0.000 1.700 268 c CB 1.731 44.380 42.510 0.231 0.000 2.275 268 c HN 0.670 nan 8.230 nan 0.000 0.492 269 P HA 0.135 nan 4.420 nan 0.000 0.270 269 P C -0.586 176.734 177.300 0.033 0.000 1.223 269 P CA -0.279 62.636 63.100 -0.309 0.000 0.785 269 P CB 0.457 31.634 31.700 -0.872 0.000 0.923 270 K N 1.789 122.248 120.400 0.099 0.000 2.489 270 K HA -0.096 4.224 4.320 0.000 0.000 0.278 270 K C 0.048 176.867 176.600 0.364 0.000 1.000 270 K CA 0.551 56.952 56.287 0.189 0.000 1.012 270 K CB -0.134 32.441 32.500 0.125 0.000 0.903 270 K HN 0.480 nan 8.250 nan 0.000 0.485 271 D N 1.132 121.721 120.400 0.316 0.000 2.792 271 D HA -0.189 4.451 4.640 0.000 0.000 0.192 271 D C -0.807 175.735 176.300 0.404 0.000 1.007 271 D CA 1.318 55.509 54.000 0.319 0.000 1.020 271 D CB -1.102 39.888 40.800 0.316 0.000 1.089 271 D HN 0.458 nan 8.370 nan 0.000 0.438 272 W N 1.183 122.610 121.300 0.211 0.000 2.303 272 W HA 0.493 5.153 4.660 0.000 0.000 0.334 272 W C 0.889 177.548 176.519 0.233 0.000 1.197 272 W CA 0.044 57.541 57.345 0.253 0.000 1.262 272 W CB 0.658 30.251 29.460 0.222 0.000 1.153 272 W HN -0.350 nan 8.180 nan 0.000 0.596 273 T N 3.311 118.157 114.554 0.486 0.000 2.829 273 T HA 0.326 4.676 4.350 0.000 0.000 0.282 273 T C -1.166 173.841 174.700 0.513 0.000 0.990 273 T CA -0.409 61.944 62.100 0.422 0.000 1.028 273 T CB 0.346 69.414 68.868 0.335 0.000 0.951 273 T HN 0.148 nan 8.240 nan 0.000 0.460 274 F N 4.495 124.624 119.950 0.297 0.000 2.410 274 F HA 0.671 5.198 4.527 0.000 0.000 0.349 274 F C -1.130 174.808 175.800 0.231 0.000 1.117 274 F CA -1.374 56.774 58.000 0.246 0.000 1.104 274 F CB 0.473 39.547 39.000 0.124 0.000 1.122 274 F HN 0.513 nan 8.300 nan 0.000 0.483 275 F N 6.042 125.545 119.950 -0.745 0.000 2.689 275 F HA 0.258 4.785 4.527 0.000 0.000 0.332 275 F C -0.379 174.993 175.800 -0.714 0.000 1.209 275 F CA -0.688 56.871 58.000 -0.734 0.000 1.028 275 F CB 1.210 39.692 39.000 -0.864 0.000 1.291 275 F HN 0.668 nan 8.300 nan 0.000 0.500 276 Q N 4.590 123.628 119.800 -1.270 0.000 2.435 276 Q HA -0.232 4.108 4.340 0.000 0.000 0.312 276 Q C 1.124 176.812 176.000 -0.521 0.000 1.333 276 Q CA 1.268 56.575 55.803 -0.826 0.000 0.883 276 Q CB -1.551 26.683 28.738 -0.839 0.000 1.170 276 Q HN 1.538 nan 8.270 nan 0.000 0.443 277 G N -1.190 107.195 108.800 -0.692 0.000 2.199 277 G HA2 -0.273 3.687 3.960 0.000 0.000 0.254 277 G HA3 -0.273 3.687 3.960 0.000 0.000 0.254 277 G C 0.040 174.827 174.900 -0.189 0.000 0.982 277 G CA 0.245 45.211 45.100 -0.224 0.000 0.632 277 G HN 0.407 nan 8.290 nan 0.000 0.529 278 N N -0.575 117.944 118.700 -0.302 0.000 2.402 278 N HA 0.640 5.380 4.740 0.000 0.000 0.294 278 N C -0.514 174.920 175.510 -0.127 0.000 1.203 278 N CA 0.122 53.068 53.050 -0.174 0.000 0.838 278 N CB 1.730 40.095 38.487 -0.204 0.000 1.306 278 N HN 0.195 nan 8.380 nan 0.000 0.510 279 c N 1.366 119.913 118.600 -0.087 0.000 2.382 279 c HA 0.589 5.160 4.570 0.000 0.000 0.327 279 c C -0.766 173.443 174.090 0.198 0.000 1.250 279 c CA -0.705 55.760 56.329 0.226 0.000 1.707 279 c CB -0.832 41.849 42.510 0.285 0.000 2.272 279 c HN 0.565 nan 8.230 nan 0.000 0.506 280 Y N 1.056 121.644 120.300 0.481 0.000 2.425 280 Y HA 0.605 5.156 4.550 0.000 0.000 0.344 280 Y C -0.389 175.487 175.900 -0.041 0.000 0.969 280 Y CA -0.880 57.365 58.100 0.241 0.000 1.052 280 Y CB 1.271 39.814 38.460 0.138 0.000 1.215 280 Y HN 0.650 nan 8.280 nan 0.000 0.451 281 F N 3.873 123.518 119.950 -0.508 0.000 2.467 281 F HA 0.666 5.194 4.527 0.000 0.000 0.336 281 F C -1.202 174.292 175.800 -0.509 0.000 1.123 281 F CA -1.441 56.026 58.000 -0.889 0.000 0.964 281 F CB 1.094 39.077 39.000 -1.695 0.000 1.136 281 F HN 0.437 nan 8.300 nan 0.000 0.447 282 M N 5.744 124.677 119.600 -1.111 0.000 2.055 282 M HA 0.273 4.753 4.480 0.000 0.000 0.347 282 M C 0.035 175.433 176.300 -1.503 0.000 1.123 282 M CA -0.224 54.482 55.300 -0.990 0.000 1.035 282 M CB 1.024 33.242 32.600 -0.636 0.000 1.484 282 M HN 0.643 nan 8.290 nan 0.000 0.428 283 S N 2.554 117.372 115.700 -1.470 0.000 2.569 283 S HA 0.167 4.637 4.470 0.000 0.000 0.274 283 S C 0.709 174.941 174.600 -0.613 0.000 1.353 283 S CA -0.344 57.063 58.200 -1.322 0.000 1.023 283 S CB 0.569 62.525 63.200 -2.073 0.000 0.876 283 S HN 0.734 nan 8.310 nan 0.000 0.540 284 N N 0.388 118.899 118.700 -0.315 0.000 2.368 284 N HA 0.093 4.833 4.740 0.000 0.000 0.178 284 N C 0.386 175.964 175.510 0.113 0.000 1.076 284 N CA 0.576 53.599 53.050 -0.044 0.000 0.889 284 N CB 0.303 38.785 38.487 -0.008 0.000 1.040 284 N HN 0.811 nan 8.380 nan 0.000 0.463 285 S N -0.313 115.412 115.700 0.042 0.000 2.758 285 S HA 0.505 4.975 4.470 0.000 0.000 0.292 285 S C -0.221 174.400 174.600 0.035 0.000 1.131 285 S CA -0.719 57.539 58.200 0.098 0.000 0.997 285 S CB 2.050 65.397 63.200 0.246 0.000 1.111 285 S HN -0.018 nan 8.310 nan 0.000 0.552 286 Q N -0.190 119.631 119.800 0.034 0.000 2.377 286 Q HA 0.665 5.005 4.340 0.000 0.000 0.271 286 Q C -0.889 175.247 176.000 0.228 0.000 1.077 286 Q CA -0.783 55.028 55.803 0.014 0.000 0.820 286 Q CB 2.258 30.826 28.738 -0.283 0.000 1.347 286 Q HN 0.607 nan 8.270 nan 0.000 0.444 287 R N 0.635 121.323 120.500 0.314 0.000 2.734 287 R HA 0.245 4.586 4.340 0.000 0.000 0.271 287 R C -1.019 175.516 176.300 0.391 0.000 1.021 287 R CA -0.986 55.245 56.100 0.217 0.000 0.893 287 R CB 1.273 31.560 30.300 -0.021 0.000 1.244 287 R HN 0.788 nan 8.270 nan 0.000 0.464 288 N N -0.671 118.195 118.700 0.276 0.000 2.326 288 N HA -0.058 4.682 4.740 0.000 0.000 0.239 288 N C 0.589 176.152 175.510 0.088 0.000 1.301 288 N CA -0.488 52.772 53.050 0.350 0.000 0.909 288 N CB 0.540 39.161 38.487 0.223 0.000 1.156 288 N HN 0.646 nan 8.380 nan 0.000 0.462 289 W N 0.226 121.158 121.300 -0.612 0.000 2.318 289 W HA -0.232 4.428 4.660 0.000 0.000 0.313 289 W C 1.785 177.928 176.519 -0.626 0.000 1.221 289 W CA 1.967 58.592 57.345 -1.199 0.000 1.266 289 W CB -0.537 28.044 29.460 -1.465 0.000 1.150 289 W HN 0.736 nan 8.180 nan 0.000 0.496 290 H N -0.806 118.188 119.070 -0.127 0.000 2.353 290 H HA -0.158 4.398 4.556 0.000 0.000 0.300 290 H C 1.756 176.900 175.328 -0.307 0.000 1.090 290 H CA 2.105 58.037 56.048 -0.194 0.000 1.327 290 H CB -0.554 29.196 29.762 -0.020 0.000 1.383 290 H HN 0.023 nan 8.280 nan 0.000 0.508 291 D N -0.424 119.900 120.400 -0.127 0.000 2.264 291 D HA -0.060 4.580 4.640 0.000 0.000 0.208 291 D C 1.962 177.999 176.300 -0.440 0.000 0.966 291 D CA 0.714 54.588 54.000 -0.210 0.000 0.864 291 D CB -0.084 40.638 40.800 -0.130 0.000 0.933 291 D HN 0.258 nan 8.370 nan 0.000 0.499 292 S N -0.272 115.095 115.700 -0.555 0.000 2.377 292 S HA -0.057 4.414 4.470 0.000 0.000 0.223 292 S C 2.292 176.472 174.600 -0.699 0.000 1.030 292 S CA 0.225 57.920 58.200 -0.843 0.000 0.970 292 S CB 0.026 62.927 63.200 -0.498 0.000 0.830 292 S HN 0.084 nan 8.310 nan 0.000 0.473 293 V N 2.286 121.789 119.914 -0.685 0.000 2.392 293 V HA -0.186 3.934 4.120 0.000 0.000 0.249 293 V C 2.910 178.811 176.094 -0.322 0.000 1.059 293 V CA 2.148 64.115 62.300 -0.556 0.000 1.051 293 V CB -1.239 30.161 31.823 -0.704 0.000 0.658 293 V HN 0.776 nan 8.190 nan 0.000 0.455 294 T N -1.618 112.761 114.554 -0.291 0.000 2.978 294 T HA 0.041 4.391 4.350 0.000 0.000 0.262 294 T C 1.894 176.497 174.700 -0.162 0.000 1.063 294 T CA 1.168 63.162 62.100 -0.178 0.000 1.140 294 T CB -0.147 68.641 68.868 -0.134 0.000 0.886 294 T HN 0.412 nan 8.240 nan 0.000 0.470 295 A N 0.638 123.295 122.820 -0.271 0.000 1.940 295 A HA -0.029 4.291 4.320 0.000 0.000 0.219 295 A C 2.721 180.305 177.584 -0.001 0.000 1.176 295 A CA 1.639 53.558 52.037 -0.196 0.000 0.631 295 A CB -1.418 17.263 19.000 -0.531 0.000 0.814 295 A HN 0.725 nan 8.150 nan 0.000 0.446 296 c N -1.012 117.581 118.600 -0.011 0.000 2.475 296 c HA -0.052 4.518 4.570 0.000 0.000 0.279 296 c C 2.808 176.955 174.090 0.095 0.000 1.322 296 c CA 0.922 57.336 56.329 0.141 0.000 1.734 296 c CB -1.299 41.304 42.510 0.154 0.000 2.005 296 c HN 0.675 nan 8.230 nan 0.000 0.495 297 Q N 0.778 120.590 119.800 0.019 0.000 2.170 297 Q HA -0.179 4.161 4.340 0.000 0.000 0.203 297 Q C 1.774 177.789 176.000 0.025 0.000 0.976 297 Q CA 1.204 57.017 55.803 0.017 0.000 0.858 297 Q CB -0.239 28.489 28.738 -0.017 0.000 0.907 297 Q HN 0.724 nan 8.270 nan 0.000 0.433 298 E N 0.385 120.599 120.200 0.024 0.000 2.418 298 E HA -0.086 4.264 4.350 0.000 0.000 0.197 298 E C 1.208 177.835 176.600 0.045 0.000 1.026 298 E CA 1.001 57.416 56.400 0.027 0.000 0.862 298 E CB 0.276 29.989 29.700 0.021 0.000 0.799 298 E HN 0.268 nan 8.360 nan 0.000 0.518 299 V N -2.531 117.431 119.914 0.081 0.000 3.085 299 V HA 0.328 4.448 4.120 0.000 0.000 0.345 299 V C 0.317 176.454 176.094 0.071 0.000 1.397 299 V CA -0.604 61.752 62.300 0.093 0.000 1.165 299 V CB -0.387 31.553 31.823 0.195 0.000 1.153 299 V HN 0.130 nan 8.190 nan 0.000 0.495 300 R N -0.365 120.164 120.500 0.050 0.000 3.525 300 R HA -0.180 4.160 4.340 0.000 0.000 0.276 300 R C 0.480 176.816 176.300 0.059 0.000 1.116 300 R CA 0.798 56.915 56.100 0.028 0.000 0.745 300 R CB -1.749 28.541 30.300 -0.016 0.000 1.185 300 R HN 0.983 nan 8.270 nan 0.000 0.454 301 A N 0.302 123.198 122.820 0.127 0.000 3.120 301 A HA 0.766 5.086 4.320 0.000 0.000 0.213 301 A C -0.684 176.983 177.584 0.139 0.000 1.202 301 A CA -0.275 51.871 52.037 0.183 0.000 0.876 301 A CB 1.477 20.713 19.000 0.393 0.000 1.456 301 A HN 0.205 nan 8.150 nan 0.000 0.530 302 Q N -0.357 119.541 119.800 0.163 0.000 2.403 302 Q HA 0.397 4.737 4.340 0.000 0.000 0.267 302 Q C -1.831 174.265 176.000 0.160 0.000 0.991 302 Q CA -0.586 55.290 55.803 0.122 0.000 0.906 302 Q CB 1.422 30.221 28.738 0.101 0.000 1.422 302 Q HN 0.756 nan 8.270 nan 0.000 0.400 303 L N 4.043 125.335 121.223 0.115 0.000 2.737 303 L HA 0.009 4.349 4.340 0.000 0.000 0.275 303 L C 0.379 177.398 176.870 0.248 0.000 1.179 303 L CA 0.281 55.219 54.840 0.165 0.000 0.970 303 L CB 0.510 42.562 42.059 -0.012 0.000 1.268 303 L HN 0.658 nan 8.230 nan 0.000 0.485 304 V N 6.942 127.040 119.914 0.307 0.000 2.795 304 V HA -0.156 3.964 4.120 0.000 0.000 0.298 304 V C 0.168 176.461 176.094 0.332 0.000 1.107 304 V CA 0.413 62.906 62.300 0.322 0.000 1.270 304 V CB 0.589 32.654 31.823 0.404 0.000 0.831 304 V HN 0.417 nan 8.190 nan 0.000 0.473 305 V N 9.349 129.370 119.914 0.178 0.000 2.311 305 V HA 0.385 4.505 4.120 0.000 0.000 0.275 305 V C 0.361 176.230 176.094 -0.375 0.000 1.022 305 V CA -0.465 61.793 62.300 -0.070 0.000 0.830 305 V CB 1.342 33.156 31.823 -0.014 0.000 1.012 305 V HN 0.743 nan 8.190 nan 0.000 0.452 306 I N 5.997 126.111 120.570 -0.759 0.000 2.533 306 I HA 0.214 4.384 4.170 0.000 0.000 0.284 306 I C 1.164 177.134 176.117 -0.245 0.000 1.109 306 I CA -0.022 61.079 61.300 -0.332 0.000 1.412 306 I CB 0.702 38.649 38.000 -0.088 0.000 1.396 306 I HN 0.523 nan 8.210 nan 0.000 0.543 307 K N 3.573 123.979 120.400 0.010 0.000 2.370 307 K HA 0.169 4.489 4.320 0.000 0.000 0.194 307 K C 0.482 177.261 176.600 0.299 0.000 1.070 307 K CA 0.495 56.840 56.287 0.097 0.000 0.998 307 K CB 0.570 33.091 32.500 0.035 0.000 0.911 307 K HN 0.813 nan 8.250 nan 0.000 0.533 308 T N -4.010 110.736 114.554 0.320 0.000 2.883 308 T HA 0.603 4.953 4.350 0.000 0.000 0.301 308 T C 1.003 175.850 174.700 0.245 0.000 1.158 308 T CA -0.302 62.005 62.100 0.345 0.000 1.007 308 T CB 2.010 70.999 68.868 0.201 0.000 1.186 308 T HN -0.099 nan 8.240 nan 0.000 0.499 309 A N 0.494 123.480 122.820 0.276 0.000 1.908 309 A HA -0.078 4.242 4.320 0.000 0.000 0.218 309 A C 2.106 179.720 177.584 0.050 0.000 1.181 309 A CA 2.142 54.267 52.037 0.146 0.000 0.627 309 A CB -1.129 18.028 19.000 0.262 0.000 0.818 309 A HN 1.028 nan 8.150 nan 0.000 0.445 310 E N -0.476 119.793 120.200 0.116 0.000 2.153 310 E HA -0.229 4.121 4.350 0.000 0.000 0.194 310 E C 1.972 178.670 176.600 0.163 0.000 0.988 310 E CA 1.271 57.755 56.400 0.139 0.000 0.811 310 E CB -0.109 29.690 29.700 0.164 0.000 0.746 310 E HN 0.776 nan 8.360 nan 0.000 0.466 311 E N -0.048 120.245 120.200 0.155 0.000 2.072 311 E HA -0.252 4.098 4.350 0.000 0.000 0.190 311 E C 2.098 178.673 176.600 -0.042 0.000 0.982 311 E CA 1.086 57.561 56.400 0.126 0.000 0.803 311 E CB 0.008 29.817 29.700 0.181 0.000 0.755 311 E HN 0.139 nan 8.360 nan 0.000 0.453 312 Q N 1.351 121.083 119.800 -0.113 0.000 2.030 312 Q HA -0.196 4.144 4.340 0.000 0.000 0.204 312 Q C 1.640 177.497 176.000 -0.238 0.000 0.986 312 Q CA 2.226 57.890 55.803 -0.232 0.000 0.843 312 Q CB -0.444 27.869 28.738 -0.709 0.000 0.904 312 Q HN 0.256 nan 8.270 nan 0.000 0.420 313 N N -0.669 117.900 118.700 -0.219 0.000 2.244 313 N HA -0.125 4.615 4.740 0.000 0.000 0.183 313 N C 1.606 177.001 175.510 -0.192 0.000 1.016 313 N CA 1.213 54.160 53.050 -0.172 0.000 0.866 313 N CB -0.303 38.135 38.487 -0.081 0.000 0.980 313 N HN 0.350 nan 8.380 nan 0.000 0.430 314 F N 1.952 121.674 119.950 -0.381 0.000 2.113 314 F HA -0.055 4.473 4.527 0.000 0.000 0.297 314 F C 2.178 177.619 175.800 -0.599 0.000 1.103 314 F CA 0.978 58.628 58.000 -0.584 0.000 1.248 314 F CB -0.193 38.085 39.000 -1.204 0.000 0.999 314 F HN -0.116 nan 8.300 nan 0.000 0.475 315 L N -0.032 120.824 121.223 -0.611 0.000 2.027 315 L HA -0.220 4.121 4.340 0.000 0.000 0.206 315 L C 2.541 178.916 176.870 -0.825 0.000 1.074 315 L CA 1.519 55.890 54.840 -0.782 0.000 0.745 315 L CB -0.890 40.793 42.059 -0.626 0.000 0.898 315 L HN 0.207 nan 8.230 nan 0.000 0.433 316 Q N 0.433 119.911 119.800 -0.536 0.000 2.112 316 Q HA -0.245 4.095 4.340 0.000 0.000 0.206 316 Q C 2.169 177.942 176.000 -0.378 0.000 0.987 316 Q CA 1.789 57.387 55.803 -0.342 0.000 0.858 316 Q CB -0.389 28.277 28.738 -0.120 0.000 0.905 316 Q HN 0.451 nan 8.270 nan 0.000 0.420 317 L N -0.357 120.616 121.223 -0.417 0.000 2.017 317 L HA -0.246 4.094 4.340 0.000 0.000 0.208 317 L C 2.090 178.682 176.870 -0.464 0.000 1.073 317 L CA 1.448 56.055 54.840 -0.388 0.000 0.745 317 L CB -0.313 41.518 42.059 -0.380 0.000 0.894 317 L HN 0.370 nan 8.230 nan 0.000 0.432 318 Q N -0.576 118.832 119.800 -0.652 0.000 2.084 318 Q HA -0.181 4.159 4.340 0.000 0.000 0.202 318 Q C 2.124 177.824 176.000 -0.499 0.000 0.978 318 Q CA 2.236 57.672 55.803 -0.612 0.000 0.844 318 Q CB -1.060 27.217 28.738 -0.769 0.000 0.898 318 Q HN 0.660 nan 8.270 nan 0.000 0.426 319 T N -1.734 112.497 114.554 -0.539 0.000 2.857 319 T HA -0.068 4.282 4.350 0.000 0.000 0.266 319 T C 2.135 176.620 174.700 -0.358 0.000 1.048 319 T CA 1.514 63.344 62.100 -0.449 0.000 1.139 319 T CB -0.322 68.262 68.868 -0.473 0.000 0.874 319 T HN 0.189 nan 8.240 nan 0.000 0.455 320 S N 1.247 116.754 115.700 -0.321 0.000 2.356 320 S HA -0.120 4.350 4.470 0.000 0.000 0.223 320 S C 2.367 176.821 174.600 -0.243 0.000 1.032 320 S CA 0.992 59.040 58.200 -0.253 0.000 1.005 320 S CB -0.412 62.666 63.200 -0.204 0.000 0.867 320 S HN 0.563 nan 8.310 nan 0.000 0.449 321 R N 0.659 121.007 120.500 -0.254 0.000 2.115 321 R HA -0.026 4.314 4.340 0.000 0.000 0.230 321 R C 2.531 178.696 176.300 -0.224 0.000 1.111 321 R CA 1.540 57.508 56.100 -0.220 0.000 0.976 321 R CB -0.369 29.797 30.300 -0.225 0.000 0.870 321 R HN 0.647 nan 8.270 nan 0.000 0.445 322 S N 0.142 115.678 115.700 -0.273 0.000 2.558 322 S HA 0.012 4.482 4.470 0.000 0.000 0.217 322 S C 0.498 174.935 174.600 -0.272 0.000 0.975 322 S CA -0.116 57.915 58.200 -0.281 0.000 0.912 322 S CB 0.049 63.040 63.200 -0.349 0.000 0.776 322 S HN 0.264 nan 8.310 nan 0.000 0.526 323 N N 1.279 119.817 118.700 -0.270 0.000 2.747 323 N HA -0.136 4.604 4.740 0.000 0.000 0.249 323 N C -0.866 174.470 175.510 -0.289 0.000 1.107 323 N CA 0.764 53.657 53.050 -0.261 0.000 0.707 323 N CB -1.101 37.287 38.487 -0.165 0.000 1.054 323 N HN 0.651 nan 8.380 nan 0.000 0.555 324 R N -0.100 120.189 120.500 -0.352 0.000 2.439 324 R HA 0.353 4.693 4.340 0.000 0.000 0.310 324 R C -0.368 175.804 176.300 -0.213 0.000 0.955 324 R CA -0.567 55.373 56.100 -0.266 0.000 0.853 324 R CB 0.707 30.699 30.300 -0.513 0.000 1.171 324 R HN -0.068 nan 8.270 nan 0.000 0.449 325 F N 1.370 121.341 119.950 0.035 0.000 2.506 325 F HA 0.150 4.677 4.527 0.000 0.000 0.371 325 F C 0.623 176.425 175.800 0.003 0.000 1.078 325 F CA 0.487 58.489 58.000 0.003 0.000 1.195 325 F CB 1.057 40.016 39.000 -0.068 0.000 1.099 325 F HN 0.294 nan 8.300 nan 0.000 0.548 326 S N 2.570 118.387 115.700 0.195 0.000 2.526 326 S HA 0.406 4.876 4.470 0.000 0.000 0.293 326 S C -1.047 173.739 174.600 0.310 0.000 1.092 326 S CA -1.014 57.317 58.200 0.218 0.000 0.980 326 S CB 0.938 64.280 63.200 0.236 0.000 1.048 326 S HN 0.537 nan 8.310 nan 0.000 0.483 327 W N 3.412 124.932 121.300 0.366 0.000 2.150 327 W HA 0.521 5.181 4.660 0.000 0.000 0.341 327 W C 0.511 177.202 176.519 0.287 0.000 1.276 327 W CA -0.844 56.694 57.345 0.321 0.000 1.238 327 W CB 0.515 30.199 29.460 0.372 0.000 1.128 327 W HN 0.526 nan 8.180 nan 0.000 0.581 328 M N 0.835 120.722 119.600 0.477 0.000 2.619 328 M HA 0.655 5.135 4.480 0.000 0.000 0.297 328 M C 0.391 176.946 176.300 0.424 0.000 1.229 328 M CA -0.868 54.627 55.300 0.326 0.000 0.860 328 M CB 1.747 34.289 32.600 -0.096 0.000 1.741 328 M HN 0.511 nan 8.290 nan 0.000 0.462 329 G N 2.182 111.248 108.800 0.443 0.000 3.263 329 G HA2 0.394 4.354 3.960 0.000 0.000 0.246 329 G HA3 0.394 4.354 3.960 0.000 0.000 0.246 329 G C -0.968 174.233 174.900 0.502 0.000 0.982 329 G CA -0.013 45.373 45.100 0.477 0.000 1.897 329 G HN 0.537 nan 8.290 nan 0.000 0.624 330 L N 1.203 122.599 121.223 0.289 0.000 2.410 330 L HA 0.799 5.139 4.340 0.000 0.000 0.270 330 L C -0.301 176.558 176.870 -0.017 0.000 0.983 330 L CA -0.560 54.196 54.840 -0.139 0.000 0.822 330 L CB 2.327 43.898 42.059 -0.813 0.000 1.285 330 L HN 0.199 nan 8.230 nan 0.000 0.409 331 S N 1.649 117.320 115.700 -0.047 0.000 2.588 331 S HA 0.597 5.067 4.470 0.000 0.000 0.269 331 S C -1.266 172.960 174.600 -0.623 0.000 1.157 331 S CA -0.249 57.718 58.200 -0.388 0.000 0.824 331 S CB 1.675 64.302 63.200 -0.954 0.000 1.126 331 S HN 0.714 nan 8.310 nan 0.000 0.464 332 D N 1.175 120.869 120.400 -1.177 0.000 2.788 332 D HA 0.236 4.876 4.640 0.000 0.000 0.289 332 D C 1.002 176.916 176.300 -0.643 0.000 1.340 332 D CA -0.470 52.905 54.000 -1.042 0.000 0.831 332 D CB -0.349 39.444 40.800 -1.678 0.000 1.103 332 D HN 0.454 nan 8.370 nan 0.000 0.476 333 L N 0.868 121.785 121.223 -0.510 0.000 1.994 333 L HA -0.197 4.143 4.340 0.000 0.000 0.208 333 L C 2.545 179.284 176.870 -0.218 0.000 1.071 333 L CA 1.620 56.260 54.840 -0.334 0.000 0.745 333 L CB -0.485 41.407 42.059 -0.278 0.000 0.892 333 L HN 0.213 nan 8.230 nan 0.000 0.431 334 N N -0.051 118.541 118.700 -0.179 0.000 2.244 334 N HA -0.196 4.544 4.740 0.000 0.000 0.183 334 N C 0.809 176.245 175.510 -0.124 0.000 1.016 334 N CA 1.023 54.004 53.050 -0.115 0.000 0.866 334 N CB 0.004 38.447 38.487 -0.073 0.000 0.980 334 N HN 0.302 nan 8.380 nan 0.000 0.430 335 Q N 0.610 120.307 119.800 -0.171 0.000 2.406 335 Q HA 0.239 4.579 4.340 0.000 0.000 0.244 335 Q C -1.803 174.066 176.000 -0.217 0.000 0.884 335 Q CA -0.492 55.219 55.803 -0.153 0.000 0.813 335 Q CB 1.448 30.123 28.738 -0.104 0.000 1.368 335 Q HN 0.135 nan 8.270 nan 0.000 0.439 336 E N 2.323 122.401 120.200 -0.204 0.000 2.608 336 E HA 0.302 4.652 4.350 0.000 0.000 0.259 336 E C 1.050 177.531 176.600 -0.198 0.000 0.951 336 E CA 2.270 58.530 56.400 -0.233 0.000 0.945 336 E CB 0.088 29.694 29.700 -0.158 0.000 0.916 336 E HN 0.853 nan 8.360 nan 0.000 0.477 337 G N 3.393 112.045 108.800 -0.246 0.000 2.253 337 G HA2 -0.264 3.696 3.960 0.000 0.000 0.251 337 G HA3 -0.264 3.696 3.960 0.000 0.000 0.251 337 G C 0.428 175.305 174.900 -0.039 0.000 0.998 337 G CA 0.397 45.442 45.100 -0.092 0.000 0.621 337 G HN 0.645 nan 8.290 nan 0.000 0.524 338 T N 1.460 115.920 114.554 -0.157 0.000 3.029 338 T HA 0.463 4.813 4.350 0.000 0.000 0.346 338 T C -0.256 174.375 174.700 -0.115 0.000 1.211 338 T CA -0.389 61.683 62.100 -0.047 0.000 1.009 338 T CB 0.131 68.973 68.868 -0.043 0.000 1.084 338 T HN 0.319 nan 8.240 nan 0.000 0.536 339 W N 2.694 124.005 121.300 0.019 0.000 2.238 339 W HA 0.446 5.106 4.660 0.000 0.000 0.321 339 W C 0.725 177.205 176.519 -0.065 0.000 1.293 339 W CA -0.487 56.844 57.345 -0.023 0.000 1.204 339 W CB 0.503 30.001 29.460 0.063 0.000 1.167 339 W HN 0.416 nan 8.180 nan 0.000 0.553 340 Q N 1.482 121.318 119.800 0.060 0.000 2.379 340 Q HA 0.294 4.634 4.340 0.000 0.000 0.278 340 Q C -1.149 174.839 176.000 -0.021 0.000 1.068 340 Q CA -1.057 54.770 55.803 0.039 0.000 0.816 340 Q CB 2.012 30.798 28.738 0.079 0.000 1.387 340 Q HN 0.432 nan 8.270 nan 0.000 0.413 341 W N 0.826 122.249 121.300 0.205 0.000 2.215 341 W HA 0.190 4.850 4.660 0.000 0.000 0.342 341 W C 1.563 178.194 176.519 0.186 0.000 1.237 341 W CA -0.541 56.927 57.345 0.204 0.000 1.283 341 W CB 0.555 30.127 29.460 0.187 0.000 1.131 341 W HN 0.536 nan 8.180 nan 0.000 0.606 342 V N -0.452 119.728 119.914 0.444 0.000 3.383 342 V HA -0.185 3.935 4.120 0.000 0.000 0.272 342 V C 1.000 177.230 176.094 0.227 0.000 1.181 342 V CA 1.918 64.395 62.300 0.295 0.000 1.171 342 V CB -0.889 31.062 31.823 0.213 0.000 0.800 342 V HN 0.717 nan 8.190 nan 0.000 0.515 343 D N -0.357 120.202 120.400 0.266 0.000 2.368 343 D HA 0.261 4.901 4.640 0.000 0.000 0.218 343 D C 1.573 177.979 176.300 0.176 0.000 1.112 343 D CA 0.637 54.747 54.000 0.184 0.000 0.834 343 D CB 0.540 41.433 40.800 0.154 0.000 0.953 343 D HN 0.677 nan 8.370 nan 0.000 0.505 344 G N 1.046 109.969 108.800 0.204 0.000 2.363 344 G HA2 -0.341 3.619 3.960 0.000 0.000 0.238 344 G HA3 -0.341 3.619 3.960 0.000 0.000 0.238 344 G C 0.509 175.528 174.900 0.198 0.000 1.062 344 G CA 0.456 45.657 45.100 0.169 0.000 0.629 344 G HN 0.882 nan 8.290 nan 0.000 0.514 345 S N 2.680 118.524 115.700 0.240 0.000 2.563 345 S HA 0.511 4.981 4.470 0.000 0.000 0.284 345 S C -1.657 173.167 174.600 0.374 0.000 1.331 345 S CA -0.001 58.355 58.200 0.260 0.000 1.047 345 S CB 1.701 65.035 63.200 0.223 0.000 0.859 345 S HN 0.646 nan 8.310 nan 0.000 0.514 346 P HA 0.273 nan 4.420 nan 0.000 0.284 346 P C -0.669 176.855 177.300 0.373 0.000 1.258 346 P CA -0.908 62.358 63.100 0.276 0.000 0.824 346 P CB 0.753 32.559 31.700 0.177 0.000 1.038 347 L N 2.841 124.269 121.223 0.342 0.000 2.530 347 L HA 0.113 4.453 4.340 0.000 0.000 0.273 347 L C 0.690 177.732 176.870 0.287 0.000 1.141 347 L CA 0.386 55.484 54.840 0.430 0.000 0.905 347 L CB -0.721 41.548 42.059 0.349 0.000 1.202 347 L HN 0.440 nan 8.230 nan 0.000 0.473 348 S N 5.044 120.835 115.700 0.152 0.000 2.568 348 S HA 0.249 4.719 4.470 0.000 0.000 0.282 348 S C -1.585 173.052 174.600 0.062 0.000 1.338 348 S CA -0.690 57.512 58.200 0.003 0.000 1.045 348 S CB 0.492 63.556 63.200 -0.227 0.000 0.873 348 S HN 0.633 nan 8.310 nan 0.000 0.516 349 P HA -0.127 nan 4.420 nan 0.000 0.217 349 P C 1.647 178.989 177.300 0.070 0.000 1.148 349 P CA 1.659 64.806 63.100 0.078 0.000 0.828 349 P CB -0.211 31.520 31.700 0.051 0.000 0.783 350 S N -2.215 113.510 115.700 0.042 0.000 2.507 350 S HA -0.052 4.418 4.470 0.000 0.000 0.235 350 S C 1.649 176.380 174.600 0.219 0.000 0.988 350 S CA 0.684 58.930 58.200 0.077 0.000 0.944 350 S CB -1.537 61.707 63.200 0.073 0.000 0.762 350 S HN 0.193 nan 8.310 nan 0.000 0.526 351 F N 1.032 120.984 119.950 0.003 0.000 2.776 351 F HA 0.178 4.705 4.527 0.000 0.000 0.300 351 F C 2.349 177.971 175.800 -0.297 0.000 1.116 351 F CA -0.537 57.441 58.000 -0.037 0.000 1.375 351 F CB 0.120 39.317 39.000 0.327 0.000 1.109 351 F HN 0.187 nan 8.300 nan 0.000 0.585 352 Q N 1.072 120.899 119.800 0.044 0.000 2.291 352 Q HA -0.172 4.168 4.340 0.000 0.000 0.206 352 Q C 2.013 177.957 176.000 -0.095 0.000 0.976 352 Q CA 1.001 56.851 55.803 0.078 0.000 0.875 352 Q CB -0.484 28.361 28.738 0.178 0.000 0.927 352 Q HN 0.585 nan 8.270 nan 0.000 0.450 353 R N -1.125 119.164 120.500 -0.351 0.000 2.285 353 R HA -0.082 4.258 4.340 0.000 0.000 0.213 353 R C 1.178 177.136 176.300 -0.570 0.000 1.068 353 R CA 0.953 56.796 56.100 -0.429 0.000 1.004 353 R CB -0.512 29.480 30.300 -0.513 0.000 0.873 353 R HN 0.282 nan 8.270 nan 0.000 0.467 354 Y N -0.353 119.576 120.300 -0.618 0.000 2.544 354 Y HA 0.073 4.623 4.550 0.000 0.000 0.286 354 Y C 0.349 175.740 175.900 -0.848 0.000 1.141 354 Y CA -0.803 56.706 58.100 -0.985 0.000 1.299 354 Y CB 0.055 37.391 38.460 -1.874 0.000 1.030 354 Y HN 0.010 nan 8.280 nan 0.000 0.543 355 W N 2.373 123.464 121.300 -0.349 0.000 2.181 355 W HA 0.050 4.711 4.660 0.000 0.000 0.335 355 W C 0.393 176.870 176.519 -0.070 0.000 1.310 355 W CA -0.675 56.595 57.345 -0.125 0.000 1.226 355 W CB 0.235 29.639 29.460 -0.093 0.000 1.155 355 W HN -0.063 nan 8.180 nan 0.000 0.565 356 N N 1.221 120.088 118.700 0.279 0.000 2.340 356 N HA 0.001 4.741 4.740 0.000 0.000 0.236 356 N C -0.183 175.407 175.510 0.134 0.000 1.296 356 N CA 0.031 53.181 53.050 0.166 0.000 0.896 356 N CB 0.335 38.926 38.487 0.173 0.000 1.127 356 N HN 0.256 nan 8.380 nan 0.000 0.442 357 S N -0.185 115.564 115.700 0.081 0.000 2.537 357 S HA 0.319 4.789 4.470 0.000 0.000 0.286 357 S C 1.413 176.040 174.600 0.045 0.000 1.299 357 S CA 0.557 58.788 58.200 0.052 0.000 1.067 357 S CB 0.265 63.486 63.200 0.035 0.000 0.864 357 S HN 0.766 nan 8.310 nan 0.000 0.494 358 G N 2.648 111.460 108.800 0.021 0.000 2.258 358 G HA2 -0.185 3.775 3.960 0.000 0.000 0.233 358 G HA3 -0.185 3.775 3.960 0.000 0.000 0.233 358 G C -0.125 174.756 174.900 -0.031 0.000 1.006 358 G CA -0.269 44.830 45.100 -0.000 0.000 0.620 358 G HN 0.595 nan 8.290 nan 0.000 0.511 359 E N 1.840 122.030 120.200 -0.016 0.000 2.318 359 E HA 0.495 4.845 4.350 0.000 0.000 0.265 359 E C -2.361 173.995 176.600 -0.408 0.000 1.069 359 E CA -1.788 54.542 56.400 -0.117 0.000 0.893 359 E CB 1.336 31.087 29.700 0.084 0.000 1.076 359 E HN 0.325 nan 8.360 nan 0.000 0.414 360 P HA 0.157 nan 4.420 nan 0.000 0.293 360 P C -0.138 177.007 177.300 -0.258 0.000 1.300 360 P CA -0.405 62.306 63.100 -0.648 0.000 0.792 360 P CB 0.606 31.660 31.700 -1.077 0.000 0.925 361 N N 2.219 120.847 118.700 -0.120 0.000 2.280 361 N HA -0.076 4.664 4.740 0.000 0.000 0.192 361 N C 0.528 176.019 175.510 -0.032 0.000 1.109 361 N CA -0.303 52.709 53.050 -0.063 0.000 0.855 361 N CB -1.002 37.464 38.487 -0.035 0.000 0.974 361 N HN 0.264 nan 8.380 nan 0.000 0.482 362 N N 0.065 118.758 118.700 -0.011 0.000 2.708 362 N HA -0.238 4.502 4.740 0.000 0.000 0.251 362 N C -1.158 174.347 175.510 -0.008 0.000 1.017 362 N CA 0.680 53.729 53.050 -0.003 0.000 0.742 362 N CB -1.430 37.040 38.487 -0.028 0.000 0.943 362 N HN 0.372 nan 8.380 nan 0.000 0.539 363 S N -0.118 115.583 115.700 0.002 0.000 2.443 363 S HA 0.445 4.915 4.470 0.000 0.000 0.284 363 S C 1.350 175.952 174.600 0.003 0.000 1.206 363 S CA 0.577 58.777 58.200 -0.000 0.000 1.074 363 S CB -0.246 62.956 63.200 0.004 0.000 0.963 363 S HN 1.036 nan 8.310 nan 0.000 0.501 364 G N 4.106 112.903 108.800 -0.004 0.000 2.147 364 G HA2 -0.328 3.632 3.960 0.000 0.000 0.244 364 G HA3 -0.328 3.632 3.960 0.000 0.000 0.244 364 G C 0.127 175.023 174.900 -0.006 0.000 1.005 364 G CA 0.263 45.361 45.100 -0.004 0.000 0.713 364 G HN 1.574 nan 8.290 nan 0.000 0.515 365 N N -0.621 118.070 118.700 -0.015 0.000 2.385 365 N HA -0.130 4.611 4.740 0.000 0.000 0.290 365 N C -0.547 174.951 175.510 -0.020 0.000 1.440 365 N CA 1.751 54.782 53.050 -0.030 0.000 0.633 365 N CB -0.703 37.760 38.487 -0.040 0.000 0.927 365 N HN 0.801 nan 8.380 nan 0.000 0.496 366 E N 2.130 122.324 120.200 -0.011 0.000 2.218 366 E HA 0.284 4.634 4.350 0.000 0.000 0.263 366 E C -0.750 175.841 176.600 -0.014 0.000 0.879 366 E CA -0.786 55.631 56.400 0.027 0.000 0.762 366 E CB 1.064 30.821 29.700 0.095 0.000 1.166 366 E HN 0.406 nan 8.360 nan 0.000 0.415 367 D N 1.331 121.656 120.400 -0.125 0.000 2.469 367 D HA 0.131 4.771 4.640 0.000 0.000 0.215 367 D C -0.534 175.521 176.300 -0.408 0.000 1.154 367 D CA 0.119 53.899 54.000 -0.366 0.000 0.832 367 D CB 0.376 40.914 40.800 -0.437 0.000 1.008 367 D HN 0.229 nan 8.370 nan 0.000 0.506 368 C N 1.432 120.640 119.300 -0.153 0.000 2.408 368 C HA 0.826 5.286 4.460 0.000 0.000 0.321 368 C C 0.572 175.723 174.990 0.268 0.000 1.245 368 C CA -1.285 57.551 59.018 -0.303 0.000 1.523 368 C CB 0.931 28.070 27.740 -1.002 0.000 2.178 368 C HN 0.309 nan 8.230 nan 0.000 0.488 369 A N 3.132 126.096 122.820 0.240 0.000 2.363 369 A HA 0.644 4.964 4.320 0.000 0.000 0.270 369 A C -0.016 177.653 177.584 0.142 0.000 1.121 369 A CA -0.137 51.944 52.037 0.072 0.000 0.800 369 A CB 0.317 19.054 19.000 -0.438 0.000 1.052 369 A HN 0.940 nan 8.150 nan 0.000 0.493 370 E N 1.314 121.540 120.200 0.043 0.000 2.367 370 E HA 0.605 4.955 4.350 0.000 0.000 0.273 370 E C -1.653 174.856 176.600 -0.152 0.000 0.903 370 E CA -0.765 55.645 56.400 0.016 0.000 0.764 370 E CB 1.039 30.778 29.700 0.065 0.000 1.252 370 E HN 0.376 nan 8.360 nan 0.000 0.446 371 F N 1.371 121.350 119.950 0.048 0.000 2.438 371 F HA 0.306 4.833 4.527 0.000 0.000 0.356 371 F C 0.613 176.458 175.800 0.075 0.000 1.099 371 F CA 0.043 58.070 58.000 0.045 0.000 1.185 371 F CB 1.610 40.583 39.000 -0.045 0.000 1.115 371 F HN 0.365 nan 8.300 nan 0.000 0.526 372 S N 3.165 119.026 115.700 0.268 0.000 2.789 372 S HA 0.598 5.068 4.470 0.000 0.000 0.286 372 S C 0.209 174.870 174.600 0.102 0.000 1.153 372 S CA 0.098 58.432 58.200 0.222 0.000 1.084 372 S CB 0.299 63.786 63.200 0.478 0.000 1.036 372 S HN 1.235 nan 8.310 nan 0.000 0.484 373 G N 4.214 112.956 108.800 -0.097 0.000 2.565 373 G HA2 -0.334 3.626 3.960 0.000 0.000 0.295 373 G HA3 -0.334 3.626 3.960 0.000 0.000 0.295 373 G C 0.990 175.877 174.900 -0.022 0.000 1.165 373 G CA 0.841 45.907 45.100 -0.058 0.000 0.977 373 G HN 1.867 nan 8.290 nan 0.000 0.546 374 S N 0.683 116.393 115.700 0.016 0.000 2.556 374 S HA 0.581 5.051 4.470 0.000 0.000 0.216 374 S C 1.025 175.657 174.600 0.053 0.000 0.970 374 S CA 0.946 59.153 58.200 0.012 0.000 0.912 374 S CB 0.581 63.781 63.200 -0.000 0.000 0.790 374 S HN 2.171 nan 8.310 nan 0.000 0.504 375 G N -0.017 108.854 108.800 0.117 0.000 2.871 375 G HA2 0.506 4.466 3.960 0.000 0.000 0.282 375 G HA3 0.506 4.466 3.960 0.000 0.000 0.282 375 G C -1.852 173.258 174.900 0.350 0.000 1.212 375 G CA -0.911 44.269 45.100 0.133 0.000 0.812 375 G HN 0.236 nan 8.290 nan 0.000 0.547 376 W N 0.342 121.629 121.300 -0.022 0.000 2.570 376 W HA 0.730 5.390 4.660 0.000 0.000 0.337 376 W C -0.215 176.418 176.519 0.190 0.000 1.067 376 W CA -1.377 55.907 57.345 -0.103 0.000 1.229 376 W CB 1.291 30.396 29.460 -0.593 0.000 1.355 376 W HN 0.535 nan 8.180 nan 0.000 0.555 377 N N 1.584 120.547 118.700 0.439 0.000 2.260 377 N HA 0.190 4.930 4.740 0.000 0.000 0.293 377 N C -1.602 174.148 175.510 0.399 0.000 1.058 377 N CA -0.500 52.798 53.050 0.414 0.000 0.824 377 N CB 1.386 40.042 38.487 0.282 0.000 1.551 377 N HN 0.320 nan 8.380 nan 0.000 0.475 378 D N 1.406 122.017 120.400 0.352 0.000 2.277 378 D HA 0.267 4.907 4.640 0.000 0.000 0.249 378 D C -0.625 175.835 176.300 0.267 0.000 1.134 378 D CA -0.081 54.132 54.000 0.356 0.000 0.863 378 D CB 0.670 41.674 40.800 0.340 0.000 1.143 378 D HN 0.375 nan 8.370 nan 0.000 0.458 379 N N 1.464 120.356 118.700 0.319 0.000 2.380 379 N HA 0.344 5.084 4.740 0.000 0.000 0.290 379 N C -0.856 174.816 175.510 0.271 0.000 1.236 379 N CA -0.792 52.419 53.050 0.268 0.000 0.780 379 N CB 1.881 40.530 38.487 0.271 0.000 1.438 379 N HN 0.238 nan 8.380 nan 0.000 0.491 380 R N 0.144 120.771 120.500 0.210 0.000 2.570 380 R HA 0.039 4.379 4.340 0.000 0.000 0.277 380 R C 1.488 177.917 176.300 0.215 0.000 1.039 380 R CA -0.014 56.178 56.100 0.152 0.000 1.065 380 R CB 0.059 30.428 30.300 0.115 0.000 0.964 380 R HN 0.747 nan 8.270 nan 0.000 0.428 381 C N 1.142 120.470 119.300 0.047 0.000 2.430 381 C HA -0.047 4.413 4.460 0.000 0.000 0.288 381 C C 1.367 176.446 174.990 0.148 0.000 1.448 381 C CA 0.556 59.547 59.018 -0.045 0.000 1.784 381 C CB -0.694 27.006 27.740 -0.067 0.000 1.776 381 C HN 0.846 nan 8.230 nan 0.000 0.547 382 D N 0.944 121.459 120.400 0.190 0.000 2.339 382 D HA 0.069 4.710 4.640 0.000 0.000 0.217 382 D C 0.632 177.076 176.300 0.241 0.000 1.050 382 D CA 0.135 54.250 54.000 0.193 0.000 0.856 382 D CB -0.241 40.629 40.800 0.117 0.000 0.922 382 D HN 0.428 nan 8.370 nan 0.000 0.518 383 V N 1.565 121.684 119.914 0.342 0.000 2.924 383 V HA 0.047 4.167 4.120 0.000 0.000 0.305 383 V C 0.298 176.619 176.094 0.378 0.000 1.073 383 V CA -0.156 62.318 62.300 0.290 0.000 1.098 383 V CB 1.302 33.256 31.823 0.219 0.000 1.000 383 V HN 0.040 nan 8.190 nan 0.000 0.484 384 D N 3.324 123.833 120.400 0.182 0.000 2.280 384 D HA 0.379 5.019 4.640 0.000 0.000 0.243 384 D C -0.348 175.937 176.300 -0.025 0.000 1.129 384 D CA -0.024 54.068 54.000 0.154 0.000 0.848 384 D CB 0.865 41.706 40.800 0.068 0.000 1.107 384 D HN 0.455 nan 8.370 nan 0.000 0.471 385 N N 1.109 119.769 118.700 -0.068 0.000 2.405 385 N HA 0.278 5.018 4.740 0.000 0.000 0.285 385 N C -0.685 174.768 175.510 -0.095 0.000 1.262 385 N CA -0.527 52.313 53.050 -0.350 0.000 0.773 385 N CB 1.123 38.921 38.487 -1.147 0.000 1.490 385 N HN 0.204 nan 8.380 nan 0.000 0.486 386 Y N -0.207 120.095 120.300 0.002 0.000 2.299 386 Y HA 0.296 4.846 4.550 0.000 0.000 0.335 386 Y C 0.495 176.522 175.900 0.211 0.000 1.287 386 Y CA 0.002 58.127 58.100 0.043 0.000 1.424 386 Y CB 0.582 38.955 38.460 -0.144 0.000 1.326 386 Y HN 0.553 nan 8.280 nan 0.000 0.567 387 W N -0.045 121.390 121.300 0.225 0.000 3.032 387 W HA 0.822 5.482 4.660 0.000 0.000 0.341 387 W C -2.372 174.230 176.519 0.139 0.000 1.202 387 W CA -1.437 56.056 57.345 0.248 0.000 1.132 387 W CB 0.644 30.280 29.460 0.292 0.000 1.465 387 W HN 0.192 nan 8.180 nan 0.000 0.576 388 I N 2.919 123.692 120.570 0.339 0.000 2.439 388 I HA 0.325 4.495 4.170 0.000 0.000 0.285 388 I C -0.720 175.597 176.117 0.333 0.000 1.021 388 I CA -0.627 60.775 61.300 0.170 0.000 1.091 388 I CB 1.294 39.395 38.000 0.167 0.000 1.242 388 I HN 0.453 nan 8.210 nan 0.000 0.439 389 c N 5.176 123.936 118.600 0.267 0.000 2.370 389 c HA 0.558 5.128 4.570 0.000 0.000 0.354 389 c C 0.230 174.447 174.090 0.211 0.000 1.218 389 c CA -0.556 55.946 56.329 0.288 0.000 2.154 389 c CB 1.150 43.844 42.510 0.308 0.000 2.391 389 c HN 0.707 nan 8.230 nan 0.000 0.540 390 K N 2.374 122.900 120.400 0.210 0.000 2.422 390 K HA 0.672 4.992 4.320 0.000 0.000 0.251 390 K C -1.256 175.403 176.600 0.098 0.000 0.933 390 K CA -0.402 55.904 56.287 0.031 0.000 0.798 390 K CB 1.276 33.725 32.500 -0.084 0.000 1.238 390 K HN 0.924 nan 8.250 nan 0.000 0.428 391 K N 2.128 122.548 120.400 0.033 0.000 2.587 391 K HA 0.457 4.777 4.320 0.000 0.000 0.276 391 K C -3.140 173.429 176.600 -0.051 0.000 0.956 391 K CA -1.875 54.419 56.287 0.012 0.000 0.857 391 K CB 1.690 34.205 32.500 0.026 0.000 1.431 391 K HN 0.213 nan 8.250 nan 0.000 0.420 392 P HA 0.015 nan 4.420 nan 0.000 0.268 392 P C -0.801 176.491 177.300 -0.014 0.000 1.208 392 P CA -0.142 62.942 63.100 -0.027 0.000 0.777 392 P CB 0.650 32.345 31.700 -0.007 0.000 0.875 393 A N 1.902 124.740 122.820 0.031 0.000 2.351 393 A HA 0.582 4.902 4.320 0.000 0.000 0.257 393 A C 0.152 177.760 177.584 0.039 0.000 1.087 393 A CA -0.002 52.084 52.037 0.083 0.000 0.798 393 A CB -0.123 19.015 19.000 0.229 0.000 1.033 393 A HN 0.557 nan 8.150 nan 0.000 0.488 394 A N 0.182 123.030 122.820 0.047 0.000 2.311 394 A HA 0.501 4.821 4.320 0.000 0.000 0.334 394 A C 0.877 178.494 177.584 0.056 0.000 1.139 394 A CA -0.267 51.807 52.037 0.062 0.000 0.830 394 A CB 0.406 19.454 19.000 0.080 0.000 1.234 394 A HN 1.010 nan 8.150 nan 0.000 0.483 395 c N -0.093 118.530 118.600 0.039 0.000 2.464 395 c HA 0.246 4.816 4.570 0.000 0.000 0.278 395 c C 0.433 174.351 174.090 -0.287 0.000 1.375 395 c CA 0.230 56.444 56.329 -0.192 0.000 1.761 395 c CB -1.716 40.645 42.510 -0.249 0.000 1.944 395 c HN 0.596 nan 8.230 nan 0.000 0.509 396 F N -0.501 119.542 119.950 0.154 0.000 2.631 396 F HA 0.550 5.077 4.527 0.000 0.000 0.328 396 F C 0.595 176.318 175.800 -0.129 0.000 1.067 396 F CA -0.994 57.032 58.000 0.043 0.000 0.969 396 F CB 0.664 39.655 39.000 -0.015 0.000 1.332 396 F HN -0.218 nan 8.300 nan 0.000 0.490 397 R N 0.000 120.430 120.500 -0.117 0.000 2.786 397 R HA 0.000 4.340 4.340 0.000 0.000 0.208 397 R CA 0.000 55.971 56.100 -0.214 0.000 0.921 397 R CB 0.000 30.097 30.300 -0.338 0.000 0.687 397 R HN 0.000 nan 8.270 nan 0.000 0.535