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 2ful_1_E DATA FIRST_RESID 238 DATA SEQUENCE PEFVNSELTQ LDEYGEWILE QAGEDKENLP SDVELYKKAA ELDVLNDPKI DATA SEQUENCE GCVLAQCLFD EDIVNEIAEH NAFFTKILVT PEYEKNFMGG IERFLGLEHK DATA SEQUENCE DLIPLLPKIL VQLYNNDIIS EEEIMRFGTK SSKKFVPKEV SKKVRRAAKP DATA SEQUENCE FITWLETAEX XXXXXDDELE 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 238 P HA 0.000 nan 4.420 nan 0.000 0.216 238 P C 0.000 177.239 177.300 -0.102 0.000 1.155 238 P CA 0.000 63.070 63.100 -0.049 0.000 0.800 238 P CB 0.000 31.677 31.700 -0.038 0.000 0.726 239 E N -0.561 119.502 120.200 -0.229 0.000 2.413 239 E HA 0.202 4.550 4.350 -0.003 0.000 0.203 239 E C 0.961 177.326 176.600 -0.392 0.000 0.957 239 E CA -0.144 56.031 56.400 -0.375 0.000 0.950 239 E CB -0.276 29.078 29.700 -0.576 0.000 0.957 239 E HN 0.232 nan 8.360 nan 0.000 0.497 240 F N 1.699 121.655 119.950 0.011 0.000 2.500 240 F HA 0.173 4.699 4.527 -0.003 0.000 0.285 240 F C 0.992 176.799 175.800 0.011 0.000 1.088 240 F CA -0.444 57.562 58.000 0.010 0.000 1.432 240 F CB 1.033 40.038 39.000 0.008 0.000 1.131 240 F HN -0.114 nan 8.300 nan 0.000 0.582 241 V N -2.474 117.545 119.914 0.175 0.000 3.001 241 V HA 0.519 4.637 4.120 -0.003 0.000 0.314 241 V C -0.438 175.693 176.094 0.062 0.000 1.099 241 V CA -0.872 61.491 62.300 0.104 0.000 0.989 241 V CB 1.780 33.659 31.823 0.094 0.000 1.040 241 V HN -0.028 nan 8.190 nan 0.000 0.434 242 N N 0.719 119.448 118.700 0.049 0.000 2.251 242 N HA 0.158 4.897 4.740 -0.003 0.000 0.217 242 N C 1.511 177.041 175.510 0.034 0.000 1.124 242 N CA 0.592 53.664 53.050 0.037 0.000 0.843 242 N CB 0.537 39.046 38.487 0.036 0.000 1.024 242 N HN 0.750 nan 8.380 nan 0.000 0.501 243 S N 0.680 116.402 115.700 0.036 0.000 2.380 243 S HA -0.152 4.316 4.470 -0.003 0.000 0.229 243 S C 1.616 176.232 174.600 0.026 0.000 1.043 243 S CA 1.095 59.313 58.200 0.030 0.000 1.038 243 S CB 0.004 63.224 63.200 0.032 0.000 0.872 243 S HN 0.380 nan 8.310 nan 0.000 0.456 244 E N 0.417 120.633 120.200 0.027 0.000 2.347 244 E HA 0.042 4.391 4.350 -0.003 0.000 0.196 244 E C 0.067 176.682 176.600 0.024 0.000 1.008 244 E CA 0.242 56.656 56.400 0.023 0.000 0.852 244 E CB -0.045 29.669 29.700 0.022 0.000 0.783 244 E HN 0.485 nan 8.360 nan 0.000 0.505 245 L N 1.492 122.731 121.223 0.028 0.000 2.312 245 L HA 0.158 4.496 4.340 -0.003 0.000 0.281 245 L C 0.922 177.811 176.870 0.033 0.000 1.070 245 L CA -0.573 54.287 54.840 0.033 0.000 0.805 245 L CB 1.203 43.286 42.059 0.039 0.000 1.174 245 L HN -0.101 nan 8.230 nan 0.000 0.434 246 T N -1.519 113.057 114.554 0.036 0.000 2.816 246 T HA 0.121 4.469 4.350 -0.003 0.000 0.282 246 T C 0.874 175.599 174.700 0.042 0.000 0.993 246 T CA -0.725 61.395 62.100 0.032 0.000 0.994 246 T CB 1.210 70.096 68.868 0.030 0.000 1.025 246 T HN 0.480 nan 8.240 nan 0.000 0.529 247 Q N -0.385 119.434 119.800 0.031 0.000 2.170 247 Q HA -0.032 4.307 4.340 -0.003 0.000 0.203 247 Q C 1.957 177.995 176.000 0.063 0.000 0.976 247 Q CA 0.856 56.678 55.803 0.031 0.000 0.858 247 Q CB -0.702 28.036 28.738 -0.000 0.000 0.907 247 Q HN 0.667 nan 8.270 nan 0.000 0.433 248 L N 1.381 122.644 121.223 0.067 0.000 2.056 248 L HA -0.139 4.199 4.340 -0.003 0.000 0.207 248 L C 1.492 178.463 176.870 0.168 0.000 1.078 248 L CA 1.792 56.705 54.840 0.122 0.000 0.749 248 L CB -0.647 41.465 42.059 0.088 0.000 0.901 248 L HN 0.054 nan 8.230 nan 0.000 0.433 249 D N -0.179 120.288 120.400 0.113 0.000 2.133 249 D HA -0.221 4.418 4.640 -0.003 0.000 0.195 249 D C 2.029 178.400 176.300 0.119 0.000 0.997 249 D CA 1.537 55.598 54.000 0.102 0.000 0.840 249 D CB -0.010 40.832 40.800 0.069 0.000 0.947 249 D HN 0.531 nan 8.370 nan 0.000 0.452 250 E N -0.477 119.797 120.200 0.124 0.000 2.106 250 E HA -0.185 4.164 4.350 -0.003 0.000 0.192 250 E C 2.063 178.795 176.600 0.220 0.000 0.984 250 E CA 0.428 56.911 56.400 0.138 0.000 0.806 250 E CB -0.224 29.536 29.700 0.100 0.000 0.750 250 E HN 0.370 nan 8.360 nan 0.000 0.458 251 Y N 1.686 122.041 120.300 0.091 0.000 2.128 251 Y HA -0.186 4.362 4.550 -0.003 0.000 0.284 251 Y C 2.371 178.411 175.900 0.234 0.000 1.154 251 Y CA 1.802 59.987 58.100 0.142 0.000 1.149 251 Y CB -0.852 37.659 38.460 0.085 0.000 0.976 251 Y HN -0.028 nan 8.280 nan 0.000 0.505 252 G N -0.303 108.566 108.800 0.115 0.000 2.446 252 G HA2 -0.363 3.595 3.960 -0.003 0.000 0.217 252 G HA3 -0.363 3.595 3.960 -0.003 0.000 0.217 252 G C 1.619 176.523 174.900 0.008 0.000 1.168 252 G CA 1.016 46.116 45.100 -0.001 0.000 0.771 252 G HN 0.548 nan 8.290 nan 0.000 0.551 253 E N -0.711 119.532 120.200 0.072 0.000 2.085 253 E HA -0.198 4.151 4.350 -0.003 0.000 0.194 253 E C 2.078 178.723 176.600 0.076 0.000 0.994 253 E CA 1.158 57.594 56.400 0.061 0.000 0.801 253 E CB -0.316 29.431 29.700 0.079 0.000 0.743 253 E HN 0.619 nan 8.360 nan 0.000 0.453 254 W N 1.221 122.486 121.300 -0.057 0.000 2.358 254 W HA -0.153 4.505 4.660 -0.003 0.000 0.303 254 W C 1.760 178.211 176.519 -0.113 0.000 1.208 254 W CA 1.665 58.974 57.345 -0.059 0.000 1.274 254 W CB -0.245 29.205 29.460 -0.016 0.000 1.138 254 W HN 0.037 nan 8.180 nan 0.000 0.515 255 I N 0.452 120.907 120.570 -0.192 0.000 2.142 255 I HA -0.365 3.803 4.170 -0.003 0.000 0.240 255 I C 2.489 178.390 176.117 -0.359 0.000 1.078 255 I CA 1.570 62.600 61.300 -0.450 0.000 1.343 255 I CB -0.930 36.871 38.000 -0.332 0.000 1.046 255 I HN 0.017 nan 8.210 nan 0.000 0.405 256 L N 0.293 121.391 121.223 -0.208 0.000 2.046 256 L HA -0.221 4.117 4.340 -0.003 0.000 0.208 256 L C 2.765 179.540 176.870 -0.157 0.000 1.077 256 L CA 1.318 56.070 54.840 -0.147 0.000 0.747 256 L CB -0.716 41.297 42.059 -0.076 0.000 0.896 256 L HN 0.361 nan 8.230 nan 0.000 0.432 257 E N 0.211 120.310 120.200 -0.168 0.000 2.031 257 E HA -0.249 4.099 4.350 -0.003 0.000 0.193 257 E C 2.073 178.541 176.600 -0.220 0.000 0.994 257 E CA 1.432 57.738 56.400 -0.157 0.000 0.800 257 E CB -0.011 29.618 29.700 -0.119 0.000 0.752 257 E HN 0.475 nan 8.360 nan 0.000 0.447 258 Q N -0.104 119.471 119.800 -0.374 0.000 2.124 258 Q HA -0.084 4.254 4.340 -0.003 0.000 0.202 258 Q C 2.060 177.897 176.000 -0.272 0.000 0.977 258 Q CA 1.378 56.945 55.803 -0.393 0.000 0.850 258 Q CB -0.376 27.953 28.738 -0.682 0.000 0.901 258 Q HN 0.370 nan 8.270 nan 0.000 0.429 259 A N 0.338 123.004 122.820 -0.257 0.000 1.968 259 A HA 0.282 4.600 4.320 -0.003 0.000 0.217 259 A C 1.120 178.634 177.584 -0.118 0.000 1.169 259 A CA 1.312 53.236 52.037 -0.189 0.000 0.638 259 A CB -0.514 18.375 19.000 -0.186 0.000 0.812 259 A HN 0.438 nan 8.150 nan 0.000 0.446 260 G N -1.389 107.352 108.800 -0.099 0.000 2.746 260 G HA2 -0.137 3.821 3.960 -0.003 0.000 0.685 260 G HA3 -0.137 3.821 3.960 -0.003 0.000 0.685 260 G C 0.115 174.993 174.900 -0.038 0.000 1.350 260 G CA 0.280 45.343 45.100 -0.061 0.000 0.837 260 G HN 0.311 nan 8.290 nan 0.000 0.564 261 E N -0.470 119.719 120.200 -0.020 0.000 2.150 261 E HA -0.010 4.339 4.350 -0.003 0.000 0.193 261 E C 1.700 178.312 176.600 0.021 0.000 0.985 261 E CA 1.900 58.301 56.400 0.002 0.000 0.814 261 E CB 0.085 29.787 29.700 0.003 0.000 0.752 261 E HN 0.474 nan 8.360 nan 0.000 0.466 262 D N -0.045 120.363 120.400 0.013 0.000 2.368 262 D HA 0.008 4.647 4.640 -0.003 0.000 0.218 262 D C -0.162 176.151 176.300 0.022 0.000 1.112 262 D CA 0.078 54.094 54.000 0.027 0.000 0.834 262 D CB 0.505 41.317 40.800 0.019 0.000 0.953 262 D HN -0.013 nan 8.370 nan 0.000 0.505 263 K N 1.336 121.737 120.400 0.001 0.000 3.129 263 K HA -0.181 4.137 4.320 -0.003 0.000 0.273 263 K C 1.178 177.764 176.600 -0.024 0.000 1.123 263 K CA 0.542 56.818 56.287 -0.019 0.000 0.800 263 K CB -1.679 30.825 32.500 0.007 0.000 1.238 263 K HN 0.478 nan 8.250 nan 0.000 0.492 264 E N -0.115 120.069 120.200 -0.028 0.000 2.371 264 E HA -0.075 4.274 4.350 -0.003 0.000 0.194 264 E C 0.298 176.870 176.600 -0.047 0.000 1.012 264 E CA 0.601 56.984 56.400 -0.028 0.000 0.860 264 E CB 0.093 29.780 29.700 -0.021 0.000 0.811 264 E HN 0.270 nan 8.360 nan 0.000 0.502 265 N N 1.113 119.771 118.700 -0.070 0.000 2.480 265 N HA 0.239 4.977 4.740 -0.003 0.000 0.281 265 N C -0.295 175.135 175.510 -0.134 0.000 1.381 265 N CA -0.176 52.820 53.050 -0.091 0.000 0.903 265 N CB 0.764 39.195 38.487 -0.094 0.000 1.274 265 N HN 0.129 nan 8.380 nan 0.000 0.505 266 L N 1.744 122.893 121.223 -0.124 0.000 2.525 266 L HA 0.087 4.425 4.340 -0.003 0.000 0.278 266 L C -1.643 175.127 176.870 -0.167 0.000 1.218 266 L CA -0.905 53.835 54.840 -0.166 0.000 0.878 266 L CB -0.017 41.972 42.059 -0.117 0.000 1.127 266 L HN -0.113 nan 8.230 nan 0.000 0.492 267 P HA 0.016 nan 4.420 nan 0.000 0.267 267 P C -0.498 176.744 177.300 -0.098 0.000 1.200 267 P CA -0.356 62.655 63.100 -0.147 0.000 0.772 267 P CB 0.525 32.134 31.700 -0.152 0.000 0.855 268 S N 0.931 116.601 115.700 -0.050 0.000 2.580 268 S HA 0.006 4.474 4.470 -0.003 0.000 0.266 268 S C 0.814 175.352 174.600 -0.104 0.000 1.354 268 S CA -0.089 58.075 58.200 -0.059 0.000 1.008 268 S CB 0.245 63.430 63.200 -0.026 0.000 0.898 268 S HN 0.350 nan 8.310 nan 0.000 0.555 269 D N 0.778 121.093 120.400 -0.142 0.000 2.178 269 D HA -0.072 4.567 4.640 -0.003 0.000 0.201 269 D C 1.973 178.230 176.300 -0.072 0.000 0.980 269 D CA 0.845 54.682 54.000 -0.271 0.000 0.842 269 D CB -0.561 40.142 40.800 -0.162 0.000 0.948 269 D HN 0.358 nan 8.370 nan 0.000 0.472 270 V N 1.087 121.011 119.914 0.017 0.000 2.295 270 V HA -0.231 3.887 4.120 -0.003 0.000 0.246 270 V C 2.296 178.477 176.094 0.145 0.000 1.049 270 V CA 1.662 64.019 62.300 0.095 0.000 1.024 270 V CB -0.398 31.461 31.823 0.060 0.000 0.648 270 V HN 0.208 nan 8.190 nan 0.000 0.447 271 E N -0.121 120.147 120.200 0.112 0.000 2.077 271 E HA -0.196 4.152 4.350 -0.003 0.000 0.193 271 E C 2.248 179.007 176.600 0.265 0.000 0.989 271 E CA 1.238 57.748 56.400 0.183 0.000 0.800 271 E CB -0.205 29.616 29.700 0.201 0.000 0.746 271 E HN 0.505 nan 8.360 nan 0.000 0.452 272 L N -0.159 121.179 121.223 0.192 0.000 2.046 272 L HA -0.220 4.118 4.340 -0.003 0.000 0.208 272 L C 2.488 179.630 176.870 0.453 0.000 1.077 272 L CA 1.253 56.258 54.840 0.275 0.000 0.747 272 L CB -0.418 41.491 42.059 -0.250 0.000 0.896 272 L HN 0.203 nan 8.230 nan 0.000 0.432 273 Y N 0.748 121.247 120.300 0.332 0.000 2.220 273 Y HA -0.187 4.362 4.550 -0.002 0.000 0.291 273 Y C 2.593 178.583 175.900 0.151 0.000 1.129 273 Y CA 1.440 59.759 58.100 0.364 0.000 1.161 273 Y CB 0.020 38.684 38.460 0.340 0.000 0.997 273 Y HN -0.037 nan 8.280 nan 0.000 0.522 274 K N -0.161 120.365 120.400 0.210 0.000 2.103 274 K HA -0.230 4.088 4.320 -0.003 0.000 0.207 274 K C 2.084 178.638 176.600 -0.078 0.000 1.048 274 K CA 1.663 57.988 56.287 0.064 0.000 0.930 274 K CB -0.141 32.416 32.500 0.095 0.000 0.716 274 K HN 0.038 nan 8.250 nan 0.000 0.444 275 K N 1.149 121.500 120.400 -0.082 0.000 2.057 275 K HA -0.061 4.257 4.320 -0.003 0.000 0.206 275 K C 1.834 178.253 176.600 -0.301 0.000 1.050 275 K CA 1.436 57.563 56.287 -0.267 0.000 0.935 275 K CB -0.347 31.809 32.500 -0.572 0.000 0.715 275 K HN 0.124 nan 8.250 nan 0.000 0.439 276 A N 0.531 123.152 122.820 -0.331 0.000 1.908 276 A HA -0.086 4.232 4.320 -0.003 0.000 0.218 276 A C 2.361 179.676 177.584 -0.449 0.000 1.181 276 A CA 2.095 53.747 52.037 -0.641 0.000 0.627 276 A CB -1.062 17.550 19.000 -0.646 0.000 0.818 276 A HN 0.412 nan 8.150 nan 0.000 0.445 277 A N -0.176 122.399 122.820 -0.409 0.000 1.902 277 A HA -0.174 4.144 4.320 -0.003 0.000 0.217 277 A C 1.908 179.370 177.584 -0.204 0.000 1.181 277 A CA 1.697 53.552 52.037 -0.303 0.000 0.623 277 A CB -0.526 18.315 19.000 -0.266 0.000 0.818 277 A HN 0.637 nan 8.150 nan 0.000 0.443 278 E N -0.830 119.254 120.200 -0.194 0.000 2.150 278 E HA -0.101 4.247 4.350 -0.003 0.000 0.193 278 E C 1.323 177.827 176.600 -0.159 0.000 0.985 278 E CA 0.735 57.042 56.400 -0.154 0.000 0.814 278 E CB -0.107 29.502 29.700 -0.152 0.000 0.752 278 E HN 0.380 nan 8.360 nan 0.000 0.466 279 L N 0.674 121.773 121.223 -0.205 0.000 2.554 279 L HA -0.001 4.338 4.340 -0.003 0.000 0.226 279 L C 0.104 176.883 176.870 -0.153 0.000 1.137 279 L CA 0.780 55.515 54.840 -0.175 0.000 0.863 279 L CB -0.364 41.577 42.059 -0.197 0.000 0.985 279 L HN 0.065 nan 8.230 nan 0.000 0.451 280 D N -1.082 119.219 120.400 -0.166 0.000 2.723 280 D HA -0.170 4.469 4.640 -0.003 0.000 0.236 280 D C 0.937 177.160 176.300 -0.128 0.000 1.138 280 D CA 0.946 54.867 54.000 -0.130 0.000 0.676 280 D CB -0.752 39.997 40.800 -0.084 0.000 1.069 280 D HN 0.222 nan 8.370 nan 0.000 0.430 281 V N -2.670 117.127 119.914 -0.194 0.000 3.578 281 V HA 0.291 4.410 4.120 -0.003 0.000 0.290 281 V C 2.260 178.274 176.094 -0.134 0.000 1.376 281 V CA 0.036 62.237 62.300 -0.166 0.000 1.083 281 V CB -0.146 31.549 31.823 -0.213 0.000 0.911 281 V HN 0.280 nan 8.190 nan 0.000 0.433 282 L N 0.530 121.660 121.223 -0.154 0.000 2.131 282 L HA -0.008 4.330 4.340 -0.003 0.000 0.210 282 L C 1.998 178.919 176.870 0.086 0.000 1.092 282 L CA 1.344 56.135 54.840 -0.081 0.000 0.759 282 L CB -0.489 41.469 42.059 -0.169 0.000 0.903 282 L HN 0.399 nan 8.230 nan 0.000 0.435 283 N N -0.455 118.280 118.700 0.058 0.000 2.370 283 N HA -0.031 4.707 4.740 -0.003 0.000 0.198 283 N C -0.096 175.487 175.510 0.122 0.000 1.156 283 N CA 0.365 53.493 53.050 0.130 0.000 0.839 283 N CB -0.072 38.448 38.487 0.056 0.000 0.989 283 N HN 0.184 nan 8.380 nan 0.000 0.468 284 D N 0.357 120.798 120.400 0.067 0.000 2.373 284 D HA 0.218 4.856 4.640 -0.003 0.000 0.227 284 D C -1.879 174.246 176.300 -0.292 0.000 1.091 284 D CA -2.093 51.872 54.000 -0.058 0.000 0.840 284 D CB 1.972 42.749 40.800 -0.038 0.000 1.060 284 D HN -0.052 nan 8.370 nan 0.000 0.502 285 P HA -0.060 nan 4.420 nan 0.000 0.228 285 P C 0.613 177.584 177.300 -0.549 0.000 1.151 285 P CA 0.912 63.277 63.100 -1.225 0.000 0.770 285 P CB 0.325 31.601 31.700 -0.707 0.000 0.786 286 K N -0.990 119.277 120.400 -0.222 0.000 2.525 286 K HA 0.061 4.380 4.320 -0.003 0.000 0.192 286 K C 1.814 178.435 176.600 0.036 0.000 1.029 286 K CA 0.095 56.362 56.287 -0.033 0.000 1.029 286 K CB -0.488 32.028 32.500 0.026 0.000 0.814 286 K HN 0.174 nan 8.250 nan 0.000 0.503 287 I N 0.628 121.215 120.570 0.028 0.000 2.194 287 I HA -0.260 3.908 4.170 -0.003 0.000 0.246 287 I C 1.976 178.237 176.117 0.240 0.000 1.093 287 I CA 1.587 62.987 61.300 0.167 0.000 1.355 287 I CB -0.180 37.928 38.000 0.180 0.000 1.046 287 I HN 0.269 nan 8.210 nan 0.000 0.413 288 G N -0.448 108.493 108.800 0.235 0.000 2.422 288 G HA2 -0.326 3.632 3.960 -0.003 0.000 0.218 288 G HA3 -0.326 3.632 3.960 -0.003 0.000 0.218 288 G C 1.841 176.841 174.900 0.166 0.000 1.140 288 G CA 0.771 46.065 45.100 0.323 0.000 0.775 288 G HN 0.572 nan 8.290 nan 0.000 0.545 289 C N 0.018 119.365 119.300 0.079 0.000 2.429 289 C HA 0.000 4.458 4.460 -0.003 0.000 0.277 289 C C 3.030 178.033 174.990 0.020 0.000 1.262 289 C CA 1.212 60.225 59.018 -0.008 0.000 1.733 289 C CB -0.951 26.855 27.740 0.110 0.000 2.010 289 C HN 0.243 nan 8.230 nan 0.000 0.483 290 V N 1.061 121.034 119.914 0.099 0.000 2.307 290 V HA -0.188 3.930 4.120 -0.003 0.000 0.245 290 V C 2.479 178.617 176.094 0.072 0.000 1.045 290 V CA 2.226 64.590 62.300 0.106 0.000 1.024 290 V CB -0.716 31.211 31.823 0.172 0.000 0.651 290 V HN 0.586 nan 8.190 nan 0.000 0.449 291 L N 0.321 121.633 121.223 0.147 0.000 2.042 291 L HA -0.199 4.139 4.340 -0.003 0.000 0.210 291 L C 2.668 179.515 176.870 -0.038 0.000 1.076 291 L CA 1.725 56.652 54.840 0.145 0.000 0.749 291 L CB -0.772 41.550 42.059 0.439 0.000 0.893 291 L HN 0.368 nan 8.230 nan 0.000 0.432 292 A N -0.933 121.806 122.820 -0.136 0.000 2.070 292 A HA -0.215 4.103 4.320 -0.003 0.000 0.220 292 A C 2.107 179.579 177.584 -0.187 0.000 1.159 292 A CA 1.436 53.276 52.037 -0.329 0.000 0.656 292 A CB -0.307 18.174 19.000 -0.865 0.000 0.800 292 A HN 0.552 nan 8.150 nan 0.000 0.453 293 Q N -2.342 117.409 119.800 -0.083 0.000 2.356 293 Q HA 0.091 4.429 4.340 -0.003 0.000 0.205 293 Q C 1.279 177.300 176.000 0.035 0.000 0.901 293 Q CA 0.449 56.290 55.803 0.063 0.000 0.938 293 Q CB 0.275 29.072 28.738 0.098 0.000 1.081 293 Q HN 0.730 nan 8.270 nan 0.000 0.517 294 C N -0.773 118.468 119.300 -0.099 0.000 2.964 294 C HA 0.229 4.688 4.460 -0.003 0.000 0.358 294 C C 1.980 176.816 174.990 -0.258 0.000 1.289 294 C CA -0.186 58.753 59.018 -0.132 0.000 1.856 294 C CB 0.015 27.670 27.740 -0.141 0.000 2.488 294 C HN 0.426 nan 8.230 nan 0.000 0.604 295 L N -0.350 120.562 121.223 -0.518 0.000 2.341 295 L HA 0.184 4.523 4.340 -0.003 0.000 0.214 295 L C -0.065 176.402 176.870 -0.671 0.000 1.115 295 L CA 1.067 55.440 54.840 -0.778 0.000 0.820 295 L CB -0.159 41.104 42.059 -1.326 0.000 0.944 295 L HN 0.212 nan 8.230 nan 0.000 0.452 296 F N -0.258 119.620 119.950 -0.121 0.000 2.556 296 F HA 0.417 4.942 4.527 -0.004 0.000 0.327 296 F C 0.182 175.998 175.800 0.026 0.000 1.059 296 F CA -1.679 56.229 58.000 -0.154 0.000 0.953 296 F CB 1.120 39.840 39.000 -0.466 0.000 1.227 296 F HN -0.115 nan 8.300 nan 0.000 0.478 297 D N -0.995 119.581 120.400 0.293 0.000 2.961 297 D HA 0.166 4.804 4.640 -0.003 0.000 0.257 297 D C 0.659 177.078 176.300 0.197 0.000 1.211 297 D CA -0.396 53.780 54.000 0.294 0.000 1.066 297 D CB -0.332 40.590 40.800 0.202 0.000 1.291 297 D HN 0.603 nan 8.370 nan 0.000 0.629 298 E N -0.600 119.673 120.200 0.120 0.000 2.267 298 E HA -0.177 4.171 4.350 -0.003 0.000 0.197 298 E C -0.008 176.630 176.600 0.063 0.000 0.998 298 E CA 1.116 57.557 56.400 0.070 0.000 0.830 298 E CB -0.402 29.363 29.700 0.109 0.000 0.751 298 E HN 0.258 nan 8.360 nan 0.000 0.491 299 D N 0.861 121.304 120.400 0.072 0.000 2.370 299 D HA 0.084 4.723 4.640 -0.003 0.000 0.230 299 D C 1.407 177.717 176.300 0.017 0.000 1.143 299 D CA -0.095 53.933 54.000 0.045 0.000 0.834 299 D CB 0.077 40.908 40.800 0.052 0.000 0.944 299 D HN 0.311 nan 8.370 nan 0.000 0.504 300 I N 0.161 120.721 120.570 -0.018 0.000 2.236 300 I HA -0.337 3.831 4.170 -0.003 0.000 0.249 300 I C 1.859 177.842 176.117 -0.224 0.000 1.102 300 I CA 1.138 62.317 61.300 -0.202 0.000 1.365 300 I CB 0.282 38.083 38.000 -0.331 0.000 1.051 300 I HN -0.124 nan 8.210 nan 0.000 0.420 301 V N 1.304 121.146 119.914 -0.120 0.000 2.469 301 V HA -0.306 3.812 4.120 -0.003 0.000 0.251 301 V C 1.592 177.644 176.094 -0.069 0.000 1.064 301 V CA 2.578 64.820 62.300 -0.098 0.000 1.066 301 V CB -1.050 30.740 31.823 -0.055 0.000 0.667 301 V HN 0.565 nan 8.190 nan 0.000 0.461 302 N N -0.818 117.857 118.700 -0.040 0.000 2.398 302 N HA 0.007 4.746 4.740 -0.003 0.000 0.188 302 N C 1.360 176.875 175.510 0.007 0.000 1.122 302 N CA 0.310 53.352 53.050 -0.014 0.000 0.866 302 N CB 0.253 38.740 38.487 -0.000 0.000 0.970 302 N HN 0.574 nan 8.380 nan 0.000 0.462 303 E N -0.108 120.098 120.200 0.010 0.000 2.421 303 E HA 0.115 4.463 4.350 -0.003 0.000 0.209 303 E C 1.239 177.953 176.600 0.191 0.000 0.871 303 E CA -0.114 56.369 56.400 0.138 0.000 1.064 303 E CB 0.346 30.236 29.700 0.317 0.000 1.075 303 E HN 0.140 nan 8.360 nan 0.000 0.513 304 I N 1.326 121.833 120.570 -0.105 0.000 2.454 304 I HA -0.141 4.028 4.170 -0.003 0.000 0.254 304 I C 1.627 177.867 176.117 0.204 0.000 1.156 304 I CA 1.080 62.295 61.300 -0.142 0.000 1.433 304 I CB 0.158 37.937 38.000 -0.369 0.000 1.082 304 I HN 0.024 nan 8.210 nan 0.000 0.432 305 A N -0.625 122.263 122.820 0.114 0.000 2.460 305 A HA 0.249 4.567 4.320 -0.003 0.000 0.258 305 A C 1.265 178.889 177.584 0.066 0.000 1.300 305 A CA -0.126 51.975 52.037 0.108 0.000 0.913 305 A CB -0.346 18.677 19.000 0.038 0.000 1.031 305 A HN 0.312 nan 8.150 nan 0.000 0.512 306 E N 0.087 120.317 120.200 0.050 0.000 2.501 306 E HA 0.109 4.457 4.350 -0.003 0.000 0.200 306 E C -0.373 175.955 176.600 -0.453 0.000 1.016 306 E CA 0.137 56.425 56.400 -0.187 0.000 0.921 306 E CB 0.019 29.575 29.700 -0.240 0.000 1.034 306 E HN 0.689 nan 8.360 nan 0.000 0.468 307 H N -0.336 118.724 119.070 -0.016 0.000 2.750 307 H HA 0.247 4.802 4.556 -0.002 0.000 0.239 307 H C 0.614 175.839 175.328 -0.172 0.000 1.210 307 H CA -0.309 55.618 56.048 -0.201 0.000 0.936 307 H CB 0.458 29.889 29.762 -0.551 0.000 2.074 307 H HN -0.009 nan 8.280 nan 0.000 0.622 308 N N 1.597 120.327 118.700 0.051 0.000 2.058 308 N HA -0.110 4.628 4.740 -0.003 0.000 0.191 308 N C 2.140 177.689 175.510 0.064 0.000 1.037 308 N CA 1.535 54.642 53.050 0.095 0.000 0.848 308 N CB -0.064 38.456 38.487 0.055 0.000 1.021 308 N HN 0.390 nan 8.380 nan 0.000 0.422 309 A N 0.692 123.530 122.820 0.031 0.000 1.902 309 A HA -0.141 4.177 4.320 -0.003 0.000 0.217 309 A C 2.147 179.744 177.584 0.022 0.000 1.181 309 A CA 1.109 53.151 52.037 0.009 0.000 0.623 309 A CB -1.034 17.960 19.000 -0.010 0.000 0.818 309 A HN 0.300 nan 8.150 nan 0.000 0.443 310 F N 0.042 119.929 119.950 -0.105 0.000 2.065 310 F HA -0.208 4.317 4.527 -0.003 0.000 0.298 310 F C 1.834 177.639 175.800 0.008 0.000 1.112 310 F CA 1.763 59.707 58.000 -0.094 0.000 1.212 310 F CB -0.536 38.375 39.000 -0.149 0.000 0.975 310 F HN 0.209 nan 8.300 nan 0.000 0.476 311 F N 0.920 120.825 119.950 -0.075 0.000 2.234 311 F HA -0.121 4.405 4.527 -0.002 0.000 0.299 311 F C 2.861 178.519 175.800 -0.238 0.000 1.087 311 F CA 1.561 59.412 58.000 -0.250 0.000 1.340 311 F CB -1.813 37.087 39.000 -0.166 0.000 1.031 311 F HN 0.144 nan 8.300 nan 0.000 0.500 312 T N -2.370 112.193 114.554 0.015 0.000 2.915 312 T HA -0.139 4.209 4.350 -0.003 0.000 0.269 312 T C 1.782 176.422 174.700 -0.100 0.000 1.071 312 T CA 1.047 63.116 62.100 -0.050 0.000 1.132 312 T CB -0.329 68.513 68.868 -0.043 0.000 0.878 312 T HN 0.233 nan 8.240 nan 0.000 0.479 313 K N 0.104 120.421 120.400 -0.137 0.000 2.305 313 K HA 0.254 4.572 4.320 -0.003 0.000 0.199 313 K C 1.856 178.417 176.600 -0.066 0.000 1.047 313 K CA 0.372 56.566 56.287 -0.157 0.000 0.976 313 K CB 0.094 32.382 32.500 -0.353 0.000 0.765 313 K HN 0.313 nan 8.250 nan 0.000 0.474 314 I N 0.654 121.140 120.570 -0.141 0.000 2.628 314 I HA -0.028 4.140 4.170 -0.003 0.000 0.255 314 I C 0.859 176.887 176.117 -0.148 0.000 1.119 314 I CA 0.722 61.951 61.300 -0.119 0.000 1.448 314 I CB -0.060 37.781 38.000 -0.266 0.000 1.133 314 I HN 0.051 nan 8.210 nan 0.000 0.438 315 L N 2.702 123.842 121.223 -0.139 0.000 2.399 315 L HA 0.113 4.451 4.340 -0.003 0.000 0.257 315 L C 1.403 178.125 176.870 -0.247 0.000 1.236 315 L CA -0.305 54.459 54.840 -0.127 0.000 1.144 315 L CB 0.135 42.121 42.059 -0.122 0.000 1.379 315 L HN 0.026 nan 8.230 nan 0.000 0.414 316 V N -1.658 117.910 119.914 -0.576 0.000 3.306 316 V HA 0.096 4.215 4.120 -0.003 0.000 0.264 316 V C 0.965 176.884 176.094 -0.292 0.000 1.149 316 V CA 0.799 62.825 62.300 -0.456 0.000 1.143 316 V CB -0.463 31.039 31.823 -0.536 0.000 0.767 316 V HN 0.734 nan 8.190 nan 0.000 0.476 317 T N -4.997 109.445 114.554 -0.187 0.000 2.816 317 T HA 0.560 4.908 4.350 -0.003 0.000 0.299 317 T C -2.624 172.148 174.700 0.120 0.000 1.230 317 T CA -1.170 60.951 62.100 0.035 0.000 1.007 317 T CB 1.664 70.621 68.868 0.148 0.000 1.289 317 T HN -0.059 nan 8.240 nan 0.000 0.508 318 P HA -0.033 nan 4.420 nan 0.000 0.219 318 P C 1.262 178.643 177.300 0.136 0.000 1.146 318 P CA 0.946 64.105 63.100 0.099 0.000 0.808 318 P CB 0.160 31.907 31.700 0.079 0.000 0.779 319 E N -1.287 119.015 120.200 0.170 0.000 2.106 319 E HA -0.204 4.144 4.350 -0.003 0.000 0.192 319 E C 1.559 178.247 176.600 0.147 0.000 0.984 319 E CA 0.970 57.457 56.400 0.145 0.000 0.806 319 E CB -0.428 29.340 29.700 0.114 0.000 0.750 319 E HN 0.291 nan 8.360 nan 0.000 0.458 320 Y N 0.901 121.229 120.300 0.047 0.000 2.242 320 Y HA -0.149 4.400 4.550 -0.003 0.000 0.291 320 Y C 2.263 178.189 175.900 0.043 0.000 1.137 320 Y CA 1.376 59.504 58.100 0.047 0.000 1.181 320 Y CB 0.078 38.550 38.460 0.019 0.000 0.989 320 Y HN 0.119 nan 8.280 nan 0.000 0.527 321 E N 0.339 120.644 120.200 0.174 0.000 2.077 321 E HA -0.237 4.111 4.350 -0.003 0.000 0.193 321 E C 2.089 178.738 176.600 0.082 0.000 0.989 321 E CA 1.160 57.604 56.400 0.074 0.000 0.800 321 E CB -0.139 29.578 29.700 0.028 0.000 0.746 321 E HN 0.335 nan 8.360 nan 0.000 0.452 322 K N 0.969 121.426 120.400 0.096 0.000 2.044 322 K HA -0.203 4.115 4.320 -0.003 0.000 0.210 322 K C 1.927 178.546 176.600 0.030 0.000 1.049 322 K CA 1.402 57.747 56.287 0.097 0.000 0.927 322 K CB -0.003 32.587 32.500 0.148 0.000 0.713 322 K HN 0.040 nan 8.250 nan 0.000 0.443 323 N N -0.004 118.737 118.700 0.068 0.000 2.188 323 N HA -0.161 4.577 4.740 -0.003 0.000 0.184 323 N C 1.731 177.164 175.510 -0.128 0.000 1.018 323 N CA 1.114 54.175 53.050 0.018 0.000 0.858 323 N CB -0.211 38.333 38.487 0.095 0.000 0.989 323 N HN 0.192 nan 8.380 nan 0.000 0.426 324 F N 1.837 121.686 119.950 -0.168 0.000 2.102 324 F HA -0.141 4.384 4.527 -0.003 0.000 0.298 324 F C 2.328 177.934 175.800 -0.324 0.000 1.105 324 F CA 1.190 59.061 58.000 -0.216 0.000 1.239 324 F CB -0.066 38.798 39.000 -0.227 0.000 0.991 324 F HN -0.091 nan 8.300 nan 0.000 0.474 325 M N 0.491 119.973 119.600 -0.197 0.000 2.149 325 M HA -0.110 4.368 4.480 -0.003 0.000 0.261 325 M C 2.568 178.537 176.300 -0.550 0.000 1.064 325 M CA 1.486 56.495 55.300 -0.487 0.000 1.102 325 M CB -2.339 29.920 32.600 -0.568 0.000 1.369 325 M HN 0.317 nan 8.290 nan 0.000 0.408 326 G N -0.343 107.986 108.800 -0.784 0.000 2.422 326 G HA2 -0.112 3.846 3.960 -0.003 0.000 0.218 326 G HA3 -0.112 3.846 3.960 -0.003 0.000 0.218 326 G C 1.597 176.020 174.900 -0.795 0.000 1.146 326 G CA 1.054 45.214 45.100 -1.565 0.000 0.769 326 G HN 0.556 nan 8.290 nan 0.000 0.547 327 G N 1.046 109.503 108.800 -0.571 0.000 2.402 327 G HA2 -0.122 3.836 3.960 -0.003 0.000 0.216 327 G HA3 -0.122 3.836 3.960 -0.003 0.000 0.216 327 G C 1.756 176.515 174.900 -0.235 0.000 1.162 327 G CA 0.737 45.661 45.100 -0.294 0.000 0.777 327 G HN 0.444 nan 8.290 nan 0.000 0.539 328 I N 0.585 120.912 120.570 -0.405 0.000 2.286 328 I HA -0.156 4.013 4.170 -0.003 0.000 0.248 328 I C 2.612 178.733 176.117 0.006 0.000 1.115 328 I CA 1.481 62.635 61.300 -0.243 0.000 1.392 328 I CB -0.246 37.528 38.000 -0.376 0.000 1.065 328 I HN 0.304 nan 8.210 nan 0.000 0.418 329 E N 1.448 121.648 120.200 -0.000 0.000 2.077 329 E HA -0.283 4.066 4.350 -0.003 0.000 0.193 329 E C 2.380 179.071 176.600 0.153 0.000 0.989 329 E CA 1.232 57.730 56.400 0.163 0.000 0.800 329 E CB 0.013 29.866 29.700 0.255 0.000 0.746 329 E HN 0.324 nan 8.360 nan 0.000 0.452 330 R N -0.547 120.034 120.500 0.135 0.000 2.075 330 R HA -0.135 4.204 4.340 -0.003 0.000 0.232 330 R C 2.278 178.680 176.300 0.169 0.000 1.126 330 R CA 1.343 57.537 56.100 0.156 0.000 0.963 330 R CB -0.430 29.973 30.300 0.172 0.000 0.858 330 R HN 0.246 nan 8.270 nan 0.000 0.435 331 F N 1.107 121.085 119.950 0.047 0.000 2.095 331 F HA -0.215 4.311 4.527 -0.003 0.000 0.298 331 F C 1.648 177.542 175.800 0.157 0.000 1.104 331 F CA 1.683 59.746 58.000 0.104 0.000 1.232 331 F CB -0.150 38.879 39.000 0.048 0.000 0.987 331 F HN -0.004 nan 8.300 nan 0.000 0.475 332 L N -0.515 120.824 121.223 0.194 0.000 2.095 332 L HA -0.018 4.321 4.340 -0.003 0.000 0.204 332 L C 2.788 179.678 176.870 0.033 0.000 1.080 332 L CA 1.175 56.069 54.840 0.090 0.000 0.759 332 L CB -1.470 40.688 42.059 0.164 0.000 0.914 332 L HN 0.309 nan 8.230 nan 0.000 0.439 333 G N -0.231 108.606 108.800 0.061 0.000 2.421 333 G HA2 -0.089 3.869 3.960 -0.003 0.000 0.217 333 G HA3 -0.089 3.869 3.960 -0.003 0.000 0.217 333 G C 1.551 176.454 174.900 0.005 0.000 1.143 333 G CA 0.427 45.553 45.100 0.043 0.000 0.784 333 G HN 0.181 nan 8.290 nan 0.000 0.541 334 L N -0.611 120.604 121.223 -0.013 0.000 2.356 334 L HA 0.228 4.566 4.340 -0.003 0.000 0.193 334 L C 2.356 179.154 176.870 -0.120 0.000 1.087 334 L CA 0.713 55.527 54.840 -0.044 0.000 0.817 334 L CB -0.089 41.960 42.059 -0.017 0.000 1.035 334 L HN 0.114 nan 8.230 nan 0.000 0.482 335 E N -1.811 118.266 120.200 -0.206 0.000 2.476 335 E HA 0.076 4.424 4.350 -0.003 0.000 0.199 335 E C 0.219 176.395 176.600 -0.707 0.000 1.021 335 E CA 0.319 56.473 56.400 -0.410 0.000 0.907 335 E CB 0.300 29.736 29.700 -0.440 0.000 0.974 335 E HN 0.345 nan 8.360 nan 0.000 0.489 336 H N 0.167 119.054 119.070 -0.305 0.000 2.779 336 H HA 0.298 4.853 4.556 -0.003 0.000 0.230 336 H C 0.346 175.584 175.328 -0.151 0.000 1.365 336 H CA -0.246 55.630 56.048 -0.286 0.000 1.086 336 H CB 0.473 29.913 29.762 -0.537 0.000 2.038 336 H HN 0.015 nan 8.280 nan 0.000 0.558 337 K N 0.657 121.032 120.400 -0.041 0.000 2.152 337 K HA -0.141 4.177 4.320 -0.003 0.000 0.206 337 K C 1.445 178.052 176.600 0.011 0.000 1.048 337 K CA 1.747 58.029 56.287 -0.009 0.000 0.933 337 K CB 0.183 32.670 32.500 -0.021 0.000 0.721 337 K HN 0.388 nan 8.250 nan 0.000 0.447 338 D N 0.682 121.088 120.400 0.010 0.000 2.378 338 D HA -0.155 4.483 4.640 -0.003 0.000 0.222 338 D C 1.341 177.662 176.300 0.036 0.000 0.980 338 D CA 0.799 54.811 54.000 0.020 0.000 0.907 338 D CB -0.187 40.623 40.800 0.015 0.000 0.899 338 D HN 0.247 nan 8.370 nan 0.000 0.527 339 L N -0.210 121.043 121.223 0.051 0.000 2.607 339 L HA 0.258 4.596 4.340 -0.003 0.000 0.228 339 L C 2.218 179.122 176.870 0.057 0.000 1.123 339 L CA -0.211 54.664 54.840 0.057 0.000 0.890 339 L CB 0.014 42.117 42.059 0.074 0.000 1.103 339 L HN -0.110 nan 8.230 nan 0.000 0.468 340 I N 1.316 121.917 120.570 0.052 0.000 2.194 340 I HA -0.217 3.952 4.170 -0.003 0.000 0.246 340 I C -0.383 175.763 176.117 0.048 0.000 1.093 340 I CA 1.515 62.849 61.300 0.056 0.000 1.355 340 I CB -1.031 36.998 38.000 0.049 0.000 1.046 340 I HN 0.235 nan 8.210 nan 0.000 0.413 341 P HA -0.112 nan 4.420 nan 0.000 0.228 341 P C 1.370 178.686 177.300 0.026 0.000 1.151 341 P CA 1.162 64.281 63.100 0.032 0.000 0.770 341 P CB -0.028 31.687 31.700 0.025 0.000 0.786 342 L N -1.992 119.246 121.223 0.025 0.000 2.591 342 L HA 0.041 4.379 4.340 -0.003 0.000 0.228 342 L C 1.963 178.831 176.870 -0.003 0.000 1.133 342 L CA -0.024 54.821 54.840 0.009 0.000 0.880 342 L CB -0.575 41.488 42.059 0.007 0.000 1.033 342 L HN 0.018 nan 8.230 nan 0.000 0.450 343 L N 1.664 122.897 121.223 0.016 0.000 2.012 343 L HA -0.085 4.254 4.340 -0.003 0.000 0.210 343 L C -0.452 176.397 176.870 -0.035 0.000 1.073 343 L CA 2.199 57.042 54.840 0.006 0.000 0.748 343 L CB -1.324 40.775 42.059 0.066 0.000 0.891 343 L HN 0.080 nan 8.230 nan 0.000 0.431 344 P HA -0.206 nan 4.420 nan 0.000 0.216 344 P C 1.510 178.768 177.300 -0.070 0.000 1.153 344 P CA 1.548 64.645 63.100 -0.005 0.000 0.858 344 P CB -0.003 31.736 31.700 0.064 0.000 0.789 345 K N -0.254 120.116 120.400 -0.050 0.000 2.057 345 K HA -0.079 4.239 4.320 -0.003 0.000 0.207 345 K C 1.988 178.524 176.600 -0.107 0.000 1.049 345 K CA 1.202 57.451 56.287 -0.063 0.000 0.931 345 K CB -1.038 31.436 32.500 -0.043 0.000 0.714 345 K HN 0.033 nan 8.250 nan 0.000 0.440 346 I N 0.324 120.819 120.570 -0.124 0.000 2.226 346 I HA -0.300 3.869 4.170 -0.003 0.000 0.245 346 I C 1.939 177.926 176.117 -0.216 0.000 1.100 346 I CA 1.102 62.307 61.300 -0.158 0.000 1.374 346 I CB -0.199 37.708 38.000 -0.156 0.000 1.057 346 I HN 0.139 nan 8.210 nan 0.000 0.413 347 L N -0.302 120.727 121.223 -0.325 0.000 2.046 347 L HA -0.194 4.144 4.340 -0.003 0.000 0.208 347 L C 2.618 179.124 176.870 -0.607 0.000 1.077 347 L CA 0.952 55.432 54.840 -0.600 0.000 0.747 347 L CB -0.682 40.764 42.059 -1.021 0.000 0.896 347 L HN 0.078 nan 8.230 nan 0.000 0.432 348 V N -0.162 119.515 119.914 -0.394 0.000 2.282 348 V HA -0.364 3.754 4.120 -0.003 0.000 0.249 348 V C 2.513 178.625 176.094 0.029 0.000 1.057 348 V CA 1.976 64.258 62.300 -0.029 0.000 1.032 348 V CB -0.600 31.225 31.823 0.004 0.000 0.645 348 V HN 0.525 nan 8.190 nan 0.000 0.447 349 Q N -0.722 119.051 119.800 -0.045 0.000 2.079 349 Q HA -0.128 4.210 4.340 -0.003 0.000 0.200 349 Q C 2.305 178.296 176.000 -0.015 0.000 0.974 349 Q CA 1.466 57.256 55.803 -0.022 0.000 0.840 349 Q CB -0.222 28.487 28.738 -0.049 0.000 0.898 349 Q HN 0.551 nan 8.270 nan 0.000 0.430 350 L N -0.593 120.595 121.223 -0.057 0.000 2.093 350 L HA -0.193 4.145 4.340 -0.003 0.000 0.208 350 L C 2.365 179.234 176.870 -0.001 0.000 1.085 350 L CA 1.107 55.908 54.840 -0.065 0.000 0.755 350 L CB -0.446 41.542 42.059 -0.119 0.000 0.904 350 L HN 0.273 nan 8.230 nan 0.000 0.435 351 Y N 0.955 121.220 120.300 -0.058 0.000 2.153 351 Y HA -0.208 4.341 4.550 -0.003 0.000 0.289 351 Y C 2.244 178.192 175.900 0.080 0.000 1.127 351 Y CA 1.870 60.011 58.100 0.070 0.000 1.131 351 Y CB -0.401 38.217 38.460 0.263 0.000 0.995 351 Y HN 0.153 nan 8.280 nan 0.000 0.505 352 N N -0.079 118.653 118.700 0.052 0.000 2.289 352 N HA -0.171 4.567 4.740 -0.003 0.000 0.184 352 N C 0.790 176.239 175.510 -0.102 0.000 1.016 352 N CA 0.981 53.997 53.050 -0.057 0.000 0.872 352 N CB -0.100 38.429 38.487 0.071 0.000 0.973 352 N HN 0.394 nan 8.380 nan 0.000 0.433 353 N N 0.782 119.444 118.700 -0.063 0.000 2.270 353 N HA -0.012 4.726 4.740 -0.003 0.000 0.198 353 N C -0.775 174.696 175.510 -0.065 0.000 1.117 353 N CA 0.405 53.428 53.050 -0.045 0.000 0.845 353 N CB 0.503 38.990 38.487 -0.000 0.000 0.980 353 N HN 0.110 nan 8.380 nan 0.000 0.486 354 D N 0.418 120.748 120.400 -0.117 0.000 2.945 354 D HA -0.178 4.460 4.640 -0.003 0.000 0.225 354 D C 1.106 177.351 176.300 -0.091 0.000 1.158 354 D CA 0.326 54.258 54.000 -0.114 0.000 0.805 354 D CB -0.794 39.948 40.800 -0.096 0.000 1.098 354 D HN 0.295 nan 8.370 nan 0.000 0.426 355 I N -0.161 120.348 120.570 -0.102 0.000 2.235 355 I HA -0.041 4.127 4.170 -0.003 0.000 0.241 355 I C 1.365 177.349 176.117 -0.220 0.000 1.085 355 I CA 1.045 62.242 61.300 -0.172 0.000 1.378 355 I CB -0.148 37.711 38.000 -0.235 0.000 1.076 355 I HN 0.073 nan 8.210 nan 0.000 0.415 356 I N 1.229 121.704 120.570 -0.159 0.000 2.433 356 I HA 0.175 4.343 4.170 -0.003 0.000 0.292 356 I C 0.554 176.677 176.117 0.011 0.000 1.001 356 I CA -0.584 60.658 61.300 -0.097 0.000 1.119 356 I CB 1.460 39.398 38.000 -0.103 0.000 1.289 356 I HN 0.081 nan 8.210 nan 0.000 0.438 357 S N 4.069 119.790 115.700 0.034 0.000 2.579 357 S HA 0.091 4.559 4.470 -0.003 0.000 0.275 357 S C 1.154 175.869 174.600 0.191 0.000 1.345 357 S CA -0.344 57.912 58.200 0.094 0.000 1.031 357 S CB 0.901 64.141 63.200 0.068 0.000 0.892 357 S HN 0.732 nan 8.310 nan 0.000 0.529 358 E N 1.097 121.468 120.200 0.285 0.000 2.153 358 E HA -0.252 4.097 4.350 -0.003 0.000 0.194 358 E C 1.223 177.949 176.600 0.210 0.000 0.988 358 E CA 1.457 58.059 56.400 0.337 0.000 0.811 358 E CB -0.393 29.535 29.700 0.379 0.000 0.746 358 E HN 0.775 nan 8.360 nan 0.000 0.466 359 E N 1.035 121.326 120.200 0.152 0.000 2.058 359 E HA -0.181 4.167 4.350 -0.003 0.000 0.194 359 E C 2.058 178.733 176.600 0.125 0.000 0.997 359 E CA 1.545 58.015 56.400 0.116 0.000 0.801 359 E CB -0.022 29.731 29.700 0.087 0.000 0.746 359 E HN 0.300 nan 8.360 nan 0.000 0.450 360 E N 0.002 120.276 120.200 0.124 0.000 2.158 360 E HA -0.045 4.303 4.350 -0.003 0.000 0.191 360 E C 2.202 178.899 176.600 0.162 0.000 0.982 360 E CA 0.424 56.900 56.400 0.126 0.000 0.823 360 E CB -0.051 29.703 29.700 0.091 0.000 0.766 360 E HN 0.353 nan 8.360 nan 0.000 0.468 361 I N 0.704 121.375 120.570 0.169 0.000 2.226 361 I HA -0.275 3.893 4.170 -0.003 0.000 0.245 361 I C 2.459 178.742 176.117 0.276 0.000 1.100 361 I CA 0.846 62.273 61.300 0.211 0.000 1.374 361 I CB -0.239 37.900 38.000 0.232 0.000 1.057 361 I HN 0.097 nan 8.210 nan 0.000 0.413 362 M N 0.103 119.838 119.600 0.226 0.000 2.080 362 M HA -0.191 4.287 4.480 -0.003 0.000 0.260 362 M C 2.432 178.829 176.300 0.161 0.000 1.068 362 M CA 1.752 57.160 55.300 0.180 0.000 1.109 362 M CB -1.141 31.535 32.600 0.128 0.000 1.342 362 M HN 0.200 nan 8.290 nan 0.000 0.405 363 R N -1.135 119.462 120.500 0.163 0.000 2.081 363 R HA -0.177 4.161 4.340 -0.003 0.000 0.235 363 R C 2.177 178.581 176.300 0.172 0.000 1.131 363 R CA 1.530 57.718 56.100 0.145 0.000 0.960 363 R CB -0.790 29.596 30.300 0.142 0.000 0.856 363 R HN 0.313 nan 8.270 nan 0.000 0.436 364 F N 0.683 120.674 119.950 0.069 0.000 2.134 364 F HA -0.087 4.438 4.527 -0.002 0.000 0.299 364 F C 2.044 177.880 175.800 0.060 0.000 1.097 364 F CA 1.859 59.894 58.000 0.059 0.000 1.264 364 F CB -0.464 38.560 39.000 0.040 0.000 1.001 364 F HN 0.001 nan 8.300 nan 0.000 0.479 365 G N -1.794 107.079 108.800 0.122 0.000 2.920 365 G HA2 -0.033 3.925 3.960 -0.003 0.000 0.208 365 G HA3 -0.033 3.925 3.960 -0.003 0.000 0.208 365 G C 1.098 175.992 174.900 -0.010 0.000 1.159 365 G CA 0.869 45.983 45.100 0.023 0.000 0.784 365 G HN 0.460 nan 8.290 nan 0.000 0.535 366 T N -2.779 111.775 114.554 -0.000 0.000 3.040 366 T HA 0.430 4.778 4.350 -0.003 0.000 0.266 366 T C 0.470 175.161 174.700 -0.016 0.000 1.005 366 T CA -0.368 61.734 62.100 0.003 0.000 0.906 366 T CB 0.531 69.417 68.868 0.031 0.000 1.082 366 T HN 0.227 nan 8.240 nan 0.000 0.531 367 K N 0.980 121.352 120.400 -0.047 0.000 2.466 367 K HA 0.733 5.051 4.320 -0.003 0.000 0.260 367 K C -0.856 175.693 176.600 -0.086 0.000 1.011 367 K CA -0.929 55.334 56.287 -0.040 0.000 0.871 367 K CB 2.030 34.528 32.500 -0.003 0.000 1.404 367 K HN 0.159 nan 8.250 nan 0.000 0.450 368 S N -0.783 114.886 115.700 -0.052 0.000 2.677 368 S HA 0.777 5.245 4.470 -0.003 0.000 0.304 368 S C -0.786 173.812 174.600 -0.004 0.000 1.108 368 S CA -0.739 57.429 58.200 -0.052 0.000 0.944 368 S CB 1.829 65.003 63.200 -0.043 0.000 1.127 368 S HN 0.518 nan 8.310 nan 0.000 0.511 369 S N -0.503 115.211 115.700 0.023 0.000 2.550 369 S HA 0.468 4.936 4.470 -0.003 0.000 0.270 369 S C -0.637 173.985 174.600 0.037 0.000 1.145 369 S CA -0.786 57.441 58.200 0.046 0.000 0.852 369 S CB 1.281 64.553 63.200 0.120 0.000 1.119 369 S HN 0.962 nan 8.310 nan 0.000 0.465 370 K N 1.762 122.160 120.400 -0.004 0.000 2.399 370 K HA 0.374 4.693 4.320 -0.003 0.000 0.204 370 K C 0.900 177.452 176.600 -0.081 0.000 1.023 370 K CA -0.336 55.940 56.287 -0.018 0.000 1.127 370 K CB 0.154 32.641 32.500 -0.021 0.000 0.856 370 K HN 0.366 nan 8.250 nan 0.000 0.514 371 K N 0.364 120.656 120.400 -0.179 0.000 2.097 371 K HA -0.010 4.308 4.320 -0.003 0.000 0.205 371 K C 0.768 177.019 176.600 -0.582 0.000 1.050 371 K CA 1.358 57.363 56.287 -0.469 0.000 0.938 371 K CB -0.050 31.990 32.500 -0.766 0.000 0.718 371 K HN 0.169 nan 8.250 nan 0.000 0.442 372 F N -0.285 119.689 119.950 0.040 0.000 2.602 372 F HA 0.072 4.597 4.527 -0.002 0.000 0.284 372 F C 0.839 176.665 175.800 0.042 0.000 1.111 372 F CA -0.502 57.526 58.000 0.047 0.000 1.405 372 F CB 0.439 39.482 39.000 0.072 0.000 1.121 372 F HN -0.253 nan 8.300 nan 0.000 0.603 373 V N -4.257 115.770 119.914 0.188 0.000 3.188 373 V HA 0.631 4.750 4.120 -0.003 0.000 0.305 373 V C -2.963 173.168 176.094 0.063 0.000 1.232 373 V CA -3.015 59.352 62.300 0.113 0.000 1.043 373 V CB 1.441 33.335 31.823 0.118 0.000 1.068 373 V HN -0.310 nan 8.190 nan 0.000 0.439 374 P HA 0.194 nan 4.420 nan 0.000 0.268 374 P C 0.573 177.885 177.300 0.021 0.000 1.208 374 P CA -0.046 63.066 63.100 0.020 0.000 0.777 374 P CB 0.613 32.321 31.700 0.013 0.000 0.875 375 K N 2.220 122.626 120.400 0.010 0.000 2.059 375 K HA -0.253 4.066 4.320 -0.003 0.000 0.212 375 K C 1.453 178.056 176.600 0.005 0.000 1.050 375 K CA 1.695 57.986 56.287 0.007 0.000 0.927 375 K CB -0.131 32.369 32.500 -0.000 0.000 0.714 375 K HN 0.326 nan 8.250 nan 0.000 0.447 376 E N 0.249 120.452 120.200 0.004 0.000 2.150 376 E HA -0.112 4.236 4.350 -0.003 0.000 0.193 376 E C 2.126 178.730 176.600 0.006 0.000 0.985 376 E CA 0.958 57.360 56.400 0.002 0.000 0.814 376 E CB -0.129 29.571 29.700 0.001 0.000 0.752 376 E HN 0.204 nan 8.360 nan 0.000 0.466 377 V N 1.093 121.014 119.914 0.013 0.000 2.343 377 V HA -0.222 3.896 4.120 -0.003 0.000 0.247 377 V C 2.564 178.672 176.094 0.024 0.000 1.051 377 V CA 1.871 64.183 62.300 0.020 0.000 1.036 377 V CB -0.632 31.209 31.823 0.029 0.000 0.654 377 V HN 0.244 nan 8.190 nan 0.000 0.451 378 S N -0.464 115.251 115.700 0.025 0.000 2.359 378 S HA -0.267 4.201 4.470 -0.003 0.000 0.224 378 S C 2.083 176.663 174.600 -0.033 0.000 1.035 378 S CA 1.960 60.166 58.200 0.010 0.000 1.018 378 S CB -0.222 62.990 63.200 0.020 0.000 0.876 378 S HN 0.626 nan 8.310 nan 0.000 0.448 379 K N 0.779 121.164 120.400 -0.024 0.000 2.057 379 K HA -0.113 4.206 4.320 -0.003 0.000 0.207 379 K C 2.380 178.965 176.600 -0.025 0.000 1.049 379 K CA 1.420 57.687 56.287 -0.033 0.000 0.931 379 K CB -0.192 32.296 32.500 -0.019 0.000 0.714 379 K HN 0.345 nan 8.250 nan 0.000 0.440 380 K N 1.021 121.416 120.400 -0.008 0.000 2.026 380 K HA -0.129 4.189 4.320 -0.003 0.000 0.208 380 K C 1.980 178.586 176.600 0.011 0.000 1.048 380 K CA 1.236 57.525 56.287 0.003 0.000 0.929 380 K CB 0.047 32.552 32.500 0.010 0.000 0.713 380 K HN -0.069 nan 8.250 nan 0.000 0.439 381 V N 1.397 121.322 119.914 0.017 0.000 2.307 381 V HA -0.209 3.909 4.120 -0.003 0.000 0.245 381 V C 2.336 178.445 176.094 0.025 0.000 1.045 381 V CA 1.865 64.194 62.300 0.049 0.000 1.024 381 V CB -0.468 31.411 31.823 0.093 0.000 0.651 381 V HN 0.343 nan 8.190 nan 0.000 0.449 382 R N -0.515 119.937 120.500 -0.080 0.000 2.148 382 R HA -0.002 4.336 4.340 -0.003 0.000 0.223 382 R C 2.475 178.734 176.300 -0.068 0.000 1.088 382 R CA 0.678 56.662 56.100 -0.194 0.000 0.985 382 R CB -0.273 29.768 30.300 -0.431 0.000 0.880 382 R HN 0.453 nan 8.270 nan 0.000 0.451 383 R N 0.498 120.978 120.500 -0.033 0.000 2.127 383 R HA -0.103 4.236 4.340 -0.003 0.000 0.238 383 R C 2.133 178.452 176.300 0.031 0.000 1.134 383 R CA 1.419 57.519 56.100 -0.000 0.000 0.975 383 R CB -0.305 29.996 30.300 0.002 0.000 0.865 383 R HN 0.189 nan 8.270 nan 0.000 0.447 384 A N 0.816 123.661 122.820 0.043 0.000 2.121 384 A HA -0.007 4.311 4.320 -0.003 0.000 0.218 384 A C 2.135 179.773 177.584 0.090 0.000 1.154 384 A CA 1.328 53.403 52.037 0.062 0.000 0.679 384 A CB -0.262 18.776 19.000 0.063 0.000 0.795 384 A HN 0.376 nan 8.150 nan 0.000 0.458 385 A N -0.336 122.552 122.820 0.113 0.000 2.167 385 A HA 0.052 4.371 4.320 -0.003 0.000 0.214 385 A C 1.872 179.561 177.584 0.176 0.000 1.151 385 A CA 1.662 53.799 52.037 0.166 0.000 0.735 385 A CB -0.321 18.815 19.000 0.226 0.000 0.802 385 A HN 0.435 nan 8.150 nan 0.000 0.467 386 K N 0.909 121.380 120.400 0.118 0.000 2.059 386 K HA -0.156 4.162 4.320 -0.003 0.000 0.212 386 K C -0.998 175.677 176.600 0.125 0.000 1.050 386 K CA 2.359 58.709 56.287 0.105 0.000 0.927 386 K CB -1.113 31.426 32.500 0.065 0.000 0.714 386 K HN 0.376 nan 8.250 nan 0.000 0.447 387 P HA -0.128 nan 4.420 nan 0.000 0.216 387 P C 1.146 178.545 177.300 0.165 0.000 1.150 387 P CA 1.115 64.286 63.100 0.120 0.000 0.837 387 P CB -0.095 31.663 31.700 0.098 0.000 0.786 388 F N 0.068 120.063 119.950 0.075 0.000 2.206 388 F HA -0.118 4.407 4.527 -0.003 0.000 0.298 388 F C 2.037 177.944 175.800 0.177 0.000 1.090 388 F CA 1.034 59.099 58.000 0.107 0.000 1.323 388 F CB -0.400 38.632 39.000 0.052 0.000 1.028 388 F HN -0.280 nan 8.300 nan 0.000 0.492 389 I N 0.042 120.786 120.570 0.290 0.000 2.163 389 I HA -0.280 3.888 4.170 -0.003 0.000 0.243 389 I C 2.309 178.463 176.117 0.061 0.000 1.085 389 I CA 1.662 63.067 61.300 0.175 0.000 1.347 389 I CB -1.932 36.162 38.000 0.157 0.000 1.044 389 I HN 0.134 nan 8.210 nan 0.000 0.408 390 T N -0.171 114.423 114.554 0.067 0.000 2.720 390 T HA -0.254 4.095 4.350 -0.003 0.000 0.268 390 T C 1.555 176.252 174.700 -0.005 0.000 1.037 390 T CA 1.691 63.808 62.100 0.028 0.000 1.144 390 T CB -0.480 68.416 68.868 0.047 0.000 0.864 390 T HN 0.536 nan 8.240 nan 0.000 0.444 391 W N 1.730 122.908 121.300 -0.204 0.000 2.358 391 W HA -0.027 4.631 4.660 -0.003 0.000 0.303 391 W C 1.713 178.038 176.519 -0.323 0.000 1.208 391 W CA 0.769 57.938 57.345 -0.294 0.000 1.274 391 W CB -0.578 28.613 29.460 -0.448 0.000 1.138 391 W HN 0.154 nan 8.180 nan 0.000 0.515 392 L N 0.432 121.428 121.223 -0.379 0.000 2.127 392 L HA -0.221 4.118 4.340 -0.003 0.000 0.211 392 L C 2.041 178.693 176.870 -0.363 0.000 1.089 392 L CA 1.711 56.266 54.840 -0.475 0.000 0.757 392 L CB -0.718 41.236 42.059 -0.175 0.000 0.899 392 L HN 0.059 nan 8.230 nan 0.000 0.434 393 E N -0.904 119.156 120.200 -0.234 0.000 2.478 393 E HA -0.034 4.314 4.350 -0.003 0.000 0.194 393 E C 0.735 177.224 176.600 -0.186 0.000 1.045 393 E CA 0.300 56.603 56.400 -0.162 0.000 0.868 393 E CB 0.195 29.845 29.700 -0.083 0.000 0.885 393 E HN 0.454 nan 8.360 nan 0.000 0.505 394 T N -1.335 113.056 114.554 -0.271 0.000 2.907 394 T HA 0.599 4.947 4.350 -0.003 0.000 0.284 394 T C 0.231 174.767 174.700 -0.272 0.000 1.004 394 T CA -0.925 61.037 62.100 -0.230 0.000 1.063 394 T CB 1.793 70.543 68.868 -0.197 0.000 0.992 394 T HN 0.021 nan 8.240 nan 0.000 0.483 395 A N 2.557 125.272 122.820 -0.175 0.000 2.462 395 A HA 0.342 4.660 4.320 -0.003 0.000 0.243 395 A C 0.573 178.062 177.584 -0.158 0.000 1.076 395 A CA -0.493 51.453 52.037 -0.151 0.000 0.773 395 A CB -0.351 18.594 19.000 -0.092 0.000 1.010 395 A HN 0.947 nan 8.150 nan 0.000 0.493 404 D N 0.775 121.180 120.400 0.010 0.000 2.185 404 D HA 0.493 5.131 4.640 -0.003 0.000 0.247 404 D C 0.626 176.931 176.300 0.008 0.000 1.027 404 D CA -0.435 53.570 54.000 0.008 0.000 0.861 404 D CB 0.911 41.714 40.800 0.006 0.000 1.202 404 D HN 0.507 nan 8.370 nan 0.000 0.453 405 E N 0.977 121.182 120.200 0.007 0.000 2.568 405 E HA 0.095 4.443 4.350 -0.003 0.000 0.262 405 E C -0.404 176.200 176.600 0.006 0.000 0.961 405 E CA -0.070 56.334 56.400 0.007 0.000 0.945 405 E CB 0.141 29.845 29.700 0.006 0.000 0.924 405 E HN 0.375 nan 8.360 nan 0.000 0.467 406 L N 2.040 123.266 121.223 0.006 0.000 2.350 406 L HA 0.597 4.935 4.340 -0.003 0.000 0.275 406 L C 0.759 177.631 176.870 0.004 0.000 1.099 406 L CA 0.628 55.471 54.840 0.005 0.000 0.808 406 L CB 1.221 43.283 42.059 0.006 0.000 1.149 406 L HN 0.857 nan 8.230 nan 0.000 0.442 407 E N 0.000 120.202 120.200 0.003 0.000 2.725 407 E HA 0.000 4.348 4.350 -0.003 0.000 0.291 407 E CA 0.000 56.402 56.400 0.003 0.000 0.976 407 E CB 0.000 29.701 29.700 0.002 0.000 0.812 407 E HN 0.000 nan 8.360 nan 0.000 0.440