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 1xph_1_A DATA FIRST_RESID 260 DATA SEQUENCE AFERLcRHcP KDWTFFQGNc YFMSNSQRNW HDSVTAcQEV RAQLVVIKTA DATA SEQUENCE EEQNFLQLQT SRSNRFSWMG LSDLNQEGTW QWVDGSPLSP SFQRYWNSGE DATA SEQUENCE PNNSGNEDcA EFSGSGWNDN RcDVDNYWIc KKPAAcFRD 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 260 A HA 0.000 nan 4.320 nan 0.000 0.244 260 A C 0.000 177.525 177.584 -0.098 0.000 1.274 260 A CA 0.000 51.975 52.037 -0.103 0.000 0.836 260 A CB 0.000 18.991 19.000 -0.015 0.000 0.831 261 F N 1.284 121.215 119.950 -0.032 0.000 2.259 261 F HA 0.171 4.702 4.527 0.007 0.000 0.298 261 F C 1.678 177.445 175.800 -0.055 0.000 1.088 261 F CA 1.735 59.715 58.000 -0.034 0.000 1.358 261 F CB -0.597 38.391 39.000 -0.020 0.000 1.040 261 F HN 0.183 nan 8.300 nan 0.000 0.505 262 E N 1.387 121.262 120.200 -0.541 0.000 2.085 262 E HA -0.190 4.164 4.350 0.007 0.000 0.194 262 E C 2.128 178.609 176.600 -0.199 0.000 0.994 262 E CA 1.493 57.707 56.400 -0.310 0.000 0.801 262 E CB -0.319 29.132 29.700 -0.416 0.000 0.743 262 E HN 0.298 nan 8.360 nan 0.000 0.453 263 R N -0.209 120.163 120.500 -0.214 0.000 2.189 263 R HA -0.006 4.338 4.340 0.007 0.000 0.223 263 R C 1.791 177.941 176.300 -0.249 0.000 1.092 263 R CA 0.751 56.721 56.100 -0.216 0.000 0.989 263 R CB -0.262 29.936 30.300 -0.170 0.000 0.876 263 R HN 0.321 nan 8.270 nan 0.000 0.457 264 L N -0.464 120.658 121.223 -0.167 0.000 2.653 264 L HA 0.113 4.457 4.340 0.007 0.000 0.231 264 L C 0.548 177.295 176.870 -0.204 0.000 1.153 264 L CA -0.157 54.591 54.840 -0.154 0.000 0.933 264 L CB 0.480 42.546 42.059 0.012 0.000 1.175 264 L HN 0.043 nan 8.230 nan 0.000 0.473 265 c N -0.104 118.368 118.600 -0.215 0.000 2.557 265 c HA 0.256 4.830 4.570 0.007 0.000 0.281 265 c C 1.584 175.547 174.090 -0.211 0.000 1.490 265 c CA -0.379 55.873 56.329 -0.127 0.000 1.771 265 c CB -0.958 41.574 42.510 0.037 0.000 2.887 265 c HN 0.406 nan 8.230 nan 0.000 0.527 266 R N -0.116 120.061 120.500 -0.539 0.000 2.629 266 R HA 0.147 4.492 4.340 0.007 0.000 0.386 266 R C -0.371 175.566 176.300 -0.604 0.000 1.071 266 R CA -0.307 55.324 56.100 -0.783 0.000 1.104 266 R CB 0.103 29.673 30.300 -1.218 0.000 1.370 266 R HN 0.604 nan 8.270 nan 0.000 0.574 267 H N 0.155 119.047 119.070 -0.297 0.000 2.690 267 H HA 0.209 4.769 4.556 0.007 0.000 0.314 267 H C -0.098 175.202 175.328 -0.047 0.000 1.069 267 H CA -0.162 55.756 56.048 -0.216 0.000 1.436 267 H CB 1.158 30.672 29.762 -0.413 0.000 1.462 267 H HN 0.098 nan 8.280 nan 0.000 0.511 268 c N 4.680 123.352 118.600 0.120 0.000 2.707 268 c HA 0.354 4.928 4.570 0.007 0.000 0.313 268 c C -1.792 172.307 174.090 0.015 0.000 1.209 268 c CA -1.391 54.988 56.329 0.083 0.000 1.635 268 c CB 1.669 44.314 42.510 0.225 0.000 2.206 268 c HN 0.671 nan 8.230 nan 0.000 0.485 269 P HA 0.159 nan 4.420 nan 0.000 0.269 269 P C -0.546 176.798 177.300 0.073 0.000 1.215 269 P CA -0.103 62.867 63.100 -0.218 0.000 0.780 269 P CB 0.382 31.652 31.700 -0.716 0.000 0.898 270 K N 1.798 122.281 120.400 0.138 0.000 2.485 270 K HA -0.049 4.275 4.320 0.007 0.000 0.277 270 K C 0.262 177.096 176.600 0.391 0.000 0.990 270 K CA 0.653 57.073 56.287 0.221 0.000 0.994 270 K CB -0.091 32.503 32.500 0.158 0.000 0.906 270 K HN 0.530 nan 8.250 nan 0.000 0.488 271 D N -0.130 120.476 120.400 0.344 0.000 3.006 271 D HA -0.168 4.476 4.640 0.007 0.000 0.205 271 D C -0.883 175.676 176.300 0.433 0.000 1.075 271 D CA 1.155 55.358 54.000 0.339 0.000 1.000 271 D CB -1.020 39.971 40.800 0.319 0.000 1.097 271 D HN 0.390 nan 8.370 nan 0.000 0.426 272 W N 0.644 122.076 121.300 0.220 0.000 2.639 272 W HA 0.539 5.204 4.660 0.009 0.000 0.347 272 W C 0.448 177.109 176.519 0.237 0.000 1.067 272 W CA -0.355 57.145 57.345 0.258 0.000 1.218 272 W CB 1.011 30.623 29.460 0.253 0.000 1.393 272 W HN -0.380 nan 8.180 nan 0.000 0.557 273 T N 3.068 117.920 114.554 0.497 0.000 2.795 273 T HA 0.336 4.690 4.350 0.007 0.000 0.282 273 T C -1.064 173.957 174.700 0.535 0.000 0.980 273 T CA -0.434 61.934 62.100 0.448 0.000 1.012 273 T CB 0.454 69.555 68.868 0.388 0.000 0.936 273 T HN 0.158 nan 8.240 nan 0.000 0.457 274 F N 4.335 124.460 119.950 0.292 0.000 2.410 274 F HA 0.631 5.162 4.527 0.007 0.000 0.348 274 F C -0.951 174.962 175.800 0.189 0.000 1.106 274 F CA -1.266 56.865 58.000 0.218 0.000 1.163 274 F CB 0.331 39.384 39.000 0.089 0.000 1.129 274 F HN 0.508 nan 8.300 nan 0.000 0.516 275 F N 5.944 125.372 119.950 -0.869 0.000 2.689 275 F HA 0.258 4.790 4.527 0.008 0.000 0.332 275 F C -0.455 174.779 175.800 -0.942 0.000 1.209 275 F CA -0.696 56.707 58.000 -0.996 0.000 1.028 275 F CB 1.129 39.242 39.000 -1.477 0.000 1.291 275 F HN 0.651 nan 8.300 nan 0.000 0.500 276 Q N 4.669 123.601 119.800 -1.447 0.000 2.439 276 Q HA -0.217 4.127 4.340 0.007 0.000 0.325 276 Q C 1.033 176.717 176.000 -0.527 0.000 1.372 276 Q CA 1.272 56.531 55.803 -0.907 0.000 0.909 276 Q CB -1.482 26.658 28.738 -0.996 0.000 1.167 276 Q HN 1.530 nan 8.270 nan 0.000 0.418 277 G N -0.865 107.599 108.800 -0.560 0.000 2.176 277 G HA2 -0.255 3.709 3.960 0.007 0.000 0.253 277 G HA3 -0.255 3.709 3.960 0.007 0.000 0.253 277 G C -0.050 174.800 174.900 -0.082 0.000 0.979 277 G CA 0.192 45.234 45.100 -0.096 0.000 0.641 277 G HN 0.437 nan 8.290 nan 0.000 0.530 278 N N -0.995 117.560 118.700 -0.241 0.000 2.405 278 N HA 0.654 5.398 4.740 0.007 0.000 0.285 278 N C -0.852 174.585 175.510 -0.122 0.000 1.262 278 N CA 0.066 53.024 53.050 -0.154 0.000 0.773 278 N CB 1.970 40.328 38.487 -0.216 0.000 1.490 278 N HN 0.158 nan 8.380 nan 0.000 0.486 279 c N 1.275 119.809 118.600 -0.109 0.000 2.455 279 c HA 0.590 5.164 4.570 0.007 0.000 0.320 279 c C -0.966 173.212 174.090 0.146 0.000 1.226 279 c CA -0.724 55.724 56.329 0.199 0.000 1.569 279 c CB -0.570 42.105 42.510 0.276 0.000 2.200 279 c HN 0.595 nan 8.230 nan 0.000 0.491 280 Y N 1.296 121.911 120.300 0.525 0.000 2.391 280 Y HA 0.577 5.131 4.550 0.007 0.000 0.341 280 Y C -0.359 175.568 175.900 0.045 0.000 0.965 280 Y CA -0.745 57.544 58.100 0.314 0.000 1.067 280 Y CB 1.245 39.861 38.460 0.260 0.000 1.199 280 Y HN 0.659 nan 8.280 nan 0.000 0.450 281 F N 4.467 124.130 119.950 -0.478 0.000 2.444 281 F HA 0.689 5.220 4.527 0.008 0.000 0.342 281 F C -1.241 174.257 175.800 -0.504 0.000 1.121 281 F CA -1.388 56.040 58.000 -0.953 0.000 0.997 281 F CB 0.917 38.820 39.000 -1.828 0.000 1.130 281 F HN 0.408 nan 8.300 nan 0.000 0.454 282 M N 5.455 124.394 119.600 -1.102 0.000 2.149 282 M HA 0.305 4.789 4.480 0.007 0.000 0.342 282 M C 0.033 175.461 176.300 -1.454 0.000 1.068 282 M CA -0.304 54.423 55.300 -0.954 0.000 0.991 282 M CB 1.529 33.740 32.600 -0.648 0.000 1.596 282 M HN 0.636 nan 8.290 nan 0.000 0.439 283 S N 1.774 116.685 115.700 -1.315 0.000 2.589 283 S HA 0.196 4.670 4.470 0.007 0.000 0.265 283 S C 0.734 174.948 174.600 -0.644 0.000 1.342 283 S CA -0.122 57.325 58.200 -1.255 0.000 1.005 283 S CB 0.426 62.454 63.200 -1.953 0.000 0.909 283 S HN 0.793 nan 8.310 nan 0.000 0.555 284 N N -0.244 118.243 118.700 -0.355 0.000 2.299 284 N HA 0.124 4.868 4.740 0.007 0.000 0.187 284 N C 0.127 175.699 175.510 0.102 0.000 1.099 284 N CA 0.228 53.216 53.050 -0.104 0.000 0.867 284 N CB 0.094 38.556 38.487 -0.042 0.000 0.974 284 N HN 0.736 nan 8.380 nan 0.000 0.477 285 S N -1.606 114.135 115.700 0.068 0.000 2.720 285 S HA 0.486 4.960 4.470 0.007 0.000 0.287 285 S C -1.277 173.359 174.600 0.061 0.000 1.168 285 S CA -1.008 57.251 58.200 0.098 0.000 0.832 285 S CB 1.728 65.022 63.200 0.158 0.000 1.166 285 S HN 0.094 nan 8.310 nan 0.000 0.493 286 Q N -0.095 119.739 119.800 0.056 0.000 2.342 286 Q HA 0.696 5.040 4.340 0.007 0.000 0.267 286 Q C -0.890 175.284 176.000 0.291 0.000 1.038 286 Q CA -0.731 55.119 55.803 0.078 0.000 0.832 286 Q CB 2.259 30.868 28.738 -0.215 0.000 1.323 286 Q HN 0.568 nan 8.270 nan 0.000 0.448 287 R N 0.688 121.419 120.500 0.384 0.000 2.799 287 R HA 0.291 4.635 4.340 0.007 0.000 0.270 287 R C -0.728 175.798 176.300 0.377 0.000 1.010 287 R CA -0.976 55.268 56.100 0.239 0.000 0.916 287 R CB 1.178 31.460 30.300 -0.030 0.000 1.228 287 R HN 0.752 nan 8.270 nan 0.000 0.469 288 N N -0.580 118.277 118.700 0.261 0.000 2.294 288 N HA -0.059 4.685 4.740 0.007 0.000 0.248 288 N C 0.512 176.051 175.510 0.048 0.000 1.300 288 N CA -0.345 52.904 53.050 0.333 0.000 0.925 288 N CB 0.312 38.916 38.487 0.195 0.000 1.188 288 N HN 0.680 nan 8.380 nan 0.000 0.512 289 W N -0.384 120.584 121.300 -0.553 0.000 2.379 289 W HA -0.133 4.530 4.660 0.006 0.000 0.307 289 W C 2.404 178.650 176.519 -0.454 0.000 1.200 289 W CA 2.109 58.801 57.345 -1.089 0.000 1.297 289 W CB -0.646 28.000 29.460 -1.357 0.000 1.140 289 W HN 0.821 nan 8.180 nan 0.000 0.507 290 H N -0.056 118.898 119.070 -0.193 0.000 2.387 290 H HA -0.139 4.421 4.556 0.006 0.000 0.299 290 H C 1.762 176.876 175.328 -0.357 0.000 1.090 290 H CA 2.392 58.267 56.048 -0.288 0.000 1.332 290 H CB -0.385 29.355 29.762 -0.037 0.000 1.386 290 H HN -0.007 nan 8.280 nan 0.000 0.516 291 D N -0.840 119.425 120.400 -0.224 0.000 2.264 291 D HA -0.083 4.561 4.640 0.007 0.000 0.208 291 D C 2.087 178.075 176.300 -0.520 0.000 0.966 291 D CA 0.922 54.744 54.000 -0.298 0.000 0.864 291 D CB -0.030 40.674 40.800 -0.160 0.000 0.933 291 D HN 0.335 nan 8.370 nan 0.000 0.499 292 S N -0.180 115.158 115.700 -0.602 0.000 2.387 292 S HA -0.065 4.409 4.470 0.007 0.000 0.226 292 S C 2.338 176.517 174.600 -0.701 0.000 1.026 292 S CA 0.238 57.942 58.200 -0.826 0.000 0.972 292 S CB 0.001 62.941 63.200 -0.433 0.000 0.814 292 S HN 0.079 nan 8.310 nan 0.000 0.477 293 V N 1.972 121.431 119.914 -0.757 0.000 2.282 293 V HA -0.226 3.898 4.120 0.007 0.000 0.249 293 V C 2.524 178.340 176.094 -0.464 0.000 1.057 293 V CA 2.246 64.155 62.300 -0.652 0.000 1.032 293 V CB -1.308 29.998 31.823 -0.862 0.000 0.645 293 V HN 0.506 nan 8.190 nan 0.000 0.447 294 T N 0.053 114.303 114.554 -0.505 0.000 2.821 294 T HA -0.086 4.268 4.350 0.007 0.000 0.267 294 T C 2.045 176.588 174.700 -0.262 0.000 1.046 294 T CA 1.377 63.268 62.100 -0.349 0.000 1.139 294 T CB -0.395 68.272 68.868 -0.335 0.000 0.871 294 T HN 0.573 nan 8.240 nan 0.000 0.454 295 A N 0.607 123.212 122.820 -0.358 0.000 1.908 295 A HA -0.142 4.182 4.320 0.007 0.000 0.218 295 A C 2.656 180.199 177.584 -0.068 0.000 1.181 295 A CA 1.548 53.429 52.037 -0.260 0.000 0.627 295 A CB -1.271 17.378 19.000 -0.586 0.000 0.818 295 A HN 0.634 nan 8.150 nan 0.000 0.445 296 c N -1.140 117.414 118.600 -0.077 0.000 2.457 296 c HA -0.071 4.503 4.570 0.007 0.000 0.278 296 c C 2.842 176.961 174.090 0.049 0.000 1.309 296 c CA 0.990 57.370 56.329 0.085 0.000 1.735 296 c CB -1.365 41.207 42.510 0.104 0.000 1.992 296 c HN 0.680 nan 8.230 nan 0.000 0.493 297 Q N 0.705 120.485 119.800 -0.034 0.000 2.135 297 Q HA -0.224 4.120 4.340 0.007 0.000 0.204 297 Q C 1.939 177.932 176.000 -0.011 0.000 0.981 297 Q CA 1.526 57.312 55.803 -0.030 0.000 0.856 297 Q CB -0.211 28.482 28.738 -0.075 0.000 0.902 297 Q HN 0.706 nan 8.270 nan 0.000 0.425 298 E N 0.009 120.199 120.200 -0.017 0.000 2.265 298 E HA -0.125 4.229 4.350 0.007 0.000 0.196 298 E C 1.252 177.865 176.600 0.022 0.000 0.996 298 E CA 1.222 57.620 56.400 -0.004 0.000 0.832 298 E CB 0.188 29.882 29.700 -0.010 0.000 0.756 298 E HN 0.285 nan 8.360 nan 0.000 0.491 299 V N -1.919 118.029 119.914 0.057 0.000 3.099 299 V HA 0.301 4.426 4.120 0.007 0.000 0.356 299 V C -0.016 176.114 176.094 0.060 0.000 1.364 299 V CA -0.547 61.798 62.300 0.076 0.000 1.229 299 V CB -0.656 31.265 31.823 0.163 0.000 1.227 299 V HN 0.161 nan 8.190 nan 0.000 0.493 300 R N -0.302 120.218 120.500 0.034 0.000 3.416 300 R HA -0.155 4.189 4.340 0.007 0.000 0.263 300 R C 0.338 176.664 176.300 0.043 0.000 1.053 300 R CA 0.808 56.917 56.100 0.016 0.000 0.705 300 R CB -2.009 28.280 30.300 -0.019 0.000 1.124 300 R HN 1.043 nan 8.270 nan 0.000 0.444 301 A N 0.235 123.115 122.820 0.099 0.000 2.507 301 A HA 0.751 5.075 4.320 0.007 0.000 0.284 301 A C -1.149 176.503 177.584 0.114 0.000 1.281 301 A CA -0.576 51.554 52.037 0.154 0.000 0.744 301 A CB 1.839 21.051 19.000 0.354 0.000 1.332 301 A HN 0.199 nan 8.150 nan 0.000 0.454 302 Q N -0.182 119.697 119.800 0.132 0.000 2.315 302 Q HA 0.534 4.878 4.340 0.007 0.000 0.273 302 Q C -1.772 174.311 176.000 0.138 0.000 1.053 302 Q CA -0.826 55.035 55.803 0.095 0.000 0.817 302 Q CB 1.909 30.695 28.738 0.080 0.000 1.326 302 Q HN 0.784 nan 8.270 nan 0.000 0.423 303 L N 3.890 125.170 121.223 0.094 0.000 2.559 303 L HA 0.090 4.434 4.340 0.007 0.000 0.274 303 L C -0.416 176.593 176.870 0.232 0.000 1.205 303 L CA 0.648 55.578 54.840 0.150 0.000 0.907 303 L CB 0.909 42.954 42.059 -0.023 0.000 1.153 303 L HN 0.572 nan 8.230 nan 0.000 0.490 304 V N 7.284 127.386 119.914 0.312 0.000 2.557 304 V HA 0.055 4.179 4.120 0.007 0.000 0.301 304 V C -0.074 176.203 176.094 0.306 0.000 1.026 304 V CA -0.002 62.490 62.300 0.321 0.000 1.137 304 V CB 0.743 32.821 31.823 0.425 0.000 0.917 304 V HN 0.530 nan 8.190 nan 0.000 0.484 305 V N 8.953 128.957 119.914 0.149 0.000 2.347 305 V HA 0.412 4.537 4.120 0.007 0.000 0.280 305 V C 0.266 176.133 176.094 -0.378 0.000 1.021 305 V CA -0.433 61.778 62.300 -0.147 0.000 0.847 305 V CB 1.397 33.170 31.823 -0.084 0.000 0.990 305 V HN 0.726 nan 8.190 nan 0.000 0.444 306 I N 5.894 125.974 120.570 -0.815 0.000 2.371 306 I HA 0.342 4.516 4.170 0.007 0.000 0.290 306 I C 1.021 176.977 176.117 -0.269 0.000 1.028 306 I CA -0.275 60.864 61.300 -0.268 0.000 1.345 306 I CB 1.130 39.196 38.000 0.109 0.000 1.407 306 I HN 0.551 nan 8.210 nan 0.000 0.501 307 K N 3.364 123.763 120.400 -0.002 0.000 2.370 307 K HA 0.174 4.498 4.320 0.007 0.000 0.194 307 K C 0.517 177.275 176.600 0.264 0.000 1.070 307 K CA 0.502 56.802 56.287 0.022 0.000 0.998 307 K CB 0.655 33.151 32.500 -0.008 0.000 0.911 307 K HN 0.797 nan 8.250 nan 0.000 0.533 308 T N -3.922 110.845 114.554 0.354 0.000 2.883 308 T HA 0.600 4.954 4.350 0.007 0.000 0.296 308 T C 1.015 175.844 174.700 0.215 0.000 1.117 308 T CA -0.301 62.011 62.100 0.352 0.000 1.006 308 T CB 2.045 71.032 68.868 0.200 0.000 1.191 308 T HN -0.093 nan 8.240 nan 0.000 0.508 309 A N 0.368 123.265 122.820 0.128 0.000 1.940 309 A HA -0.057 4.267 4.320 0.007 0.000 0.219 309 A C 2.136 179.714 177.584 -0.010 0.000 1.176 309 A CA 2.103 54.128 52.037 -0.021 0.000 0.631 309 A CB -1.127 17.920 19.000 0.078 0.000 0.814 309 A HN 1.021 nan 8.150 nan 0.000 0.446 310 E N -0.416 119.834 120.200 0.083 0.000 2.077 310 E HA -0.241 4.114 4.350 0.007 0.000 0.193 310 E C 2.029 178.724 176.600 0.157 0.000 0.989 310 E CA 1.328 57.810 56.400 0.136 0.000 0.800 310 E CB -0.141 29.671 29.700 0.187 0.000 0.746 310 E HN 0.767 nan 8.360 nan 0.000 0.452 311 E N 0.049 120.361 120.200 0.186 0.000 2.051 311 E HA -0.297 4.057 4.350 0.007 0.000 0.192 311 E C 2.142 178.732 176.600 -0.017 0.000 0.991 311 E CA 1.403 57.891 56.400 0.146 0.000 0.799 311 E CB -0.051 29.785 29.700 0.227 0.000 0.748 311 E HN 0.131 nan 8.360 nan 0.000 0.449 312 Q N 1.145 120.899 119.800 -0.075 0.000 2.061 312 Q HA -0.203 4.142 4.340 0.007 0.000 0.204 312 Q C 1.680 177.532 176.000 -0.247 0.000 0.984 312 Q CA 2.264 57.945 55.803 -0.204 0.000 0.846 312 Q CB -0.351 27.987 28.738 -0.665 0.000 0.902 312 Q HN 0.255 nan 8.270 nan 0.000 0.421 313 N N -0.280 118.289 118.700 -0.219 0.000 2.120 313 N HA -0.142 4.602 4.740 0.007 0.000 0.188 313 N C 1.521 176.893 175.510 -0.230 0.000 1.024 313 N CA 1.413 54.353 53.050 -0.183 0.000 0.852 313 N CB -0.634 37.799 38.487 -0.091 0.000 1.003 313 N HN 0.439 nan 8.380 nan 0.000 0.424 314 F N 1.652 121.322 119.950 -0.466 0.000 2.075 314 F HA -0.096 4.436 4.527 0.009 0.000 0.297 314 F C 2.039 177.473 175.800 -0.609 0.000 1.113 314 F CA 1.186 58.766 58.000 -0.700 0.000 1.218 314 F CB -0.347 37.742 39.000 -1.519 0.000 0.984 314 F HN -0.083 nan 8.300 nan 0.000 0.472 315 L N 0.020 120.739 121.223 -0.839 0.000 2.027 315 L HA -0.205 4.139 4.340 0.007 0.000 0.206 315 L C 2.603 179.003 176.870 -0.783 0.000 1.074 315 L CA 1.600 55.868 54.840 -0.952 0.000 0.745 315 L CB -0.863 40.802 42.059 -0.657 0.000 0.898 315 L HN 0.230 nan 8.230 nan 0.000 0.433 316 Q N 0.029 119.547 119.800 -0.470 0.000 2.124 316 Q HA -0.220 4.124 4.340 0.007 0.000 0.202 316 Q C 2.026 177.834 176.000 -0.320 0.000 0.977 316 Q CA 1.495 57.123 55.803 -0.291 0.000 0.850 316 Q CB -0.282 28.387 28.738 -0.114 0.000 0.901 316 Q HN 0.283 nan 8.270 nan 0.000 0.429 317 L N 0.195 121.202 121.223 -0.359 0.000 2.046 317 L HA -0.197 4.147 4.340 0.007 0.000 0.208 317 L C 1.909 178.565 176.870 -0.356 0.000 1.077 317 L CA 1.818 56.473 54.840 -0.309 0.000 0.747 317 L CB -0.676 41.213 42.059 -0.283 0.000 0.896 317 L HN 0.272 nan 8.230 nan 0.000 0.432 318 Q N -1.299 118.196 119.800 -0.510 0.000 2.124 318 Q HA -0.161 4.183 4.340 0.007 0.000 0.202 318 Q C 2.145 177.903 176.000 -0.404 0.000 0.977 318 Q CA 2.100 57.611 55.803 -0.486 0.000 0.850 318 Q CB -1.171 27.183 28.738 -0.641 0.000 0.901 318 Q HN 0.474 nan 8.270 nan 0.000 0.429 319 T N 1.598 115.901 114.554 -0.419 0.000 2.777 319 T HA -0.098 4.256 4.350 0.007 0.000 0.266 319 T C 2.124 176.679 174.700 -0.241 0.000 1.040 319 T CA 1.675 63.581 62.100 -0.323 0.000 1.141 319 T CB -0.182 68.516 68.868 -0.284 0.000 0.868 319 T HN 0.570 nan 8.240 nan 0.000 0.444 320 S N 1.743 117.315 115.700 -0.213 0.000 2.402 320 S HA -0.055 4.419 4.470 0.007 0.000 0.229 320 S C 1.995 176.500 174.600 -0.159 0.000 1.021 320 S CA 0.592 58.694 58.200 -0.163 0.000 0.974 320 S CB -0.344 62.775 63.200 -0.135 0.000 0.800 320 S HN 0.451 nan 8.310 nan 0.000 0.484 321 R N 1.483 121.876 120.500 -0.178 0.000 2.115 321 R HA 0.030 4.374 4.340 0.007 0.000 0.226 321 R C 2.677 178.880 176.300 -0.161 0.000 1.100 321 R CA 1.399 57.404 56.100 -0.158 0.000 0.980 321 R CB -0.374 29.825 30.300 -0.168 0.000 0.875 321 R HN 0.712 nan 8.270 nan 0.000 0.445 322 S N 0.007 115.590 115.700 -0.195 0.000 2.486 322 S HA 0.007 4.481 4.470 0.007 0.000 0.220 322 S C 0.659 175.155 174.600 -0.174 0.000 1.011 322 S CA -0.032 58.047 58.200 -0.201 0.000 0.921 322 S CB 0.129 63.170 63.200 -0.265 0.000 0.785 322 S HN 0.246 nan 8.310 nan 0.000 0.517 323 N N 1.181 119.774 118.700 -0.179 0.000 2.708 323 N HA -0.141 4.603 4.740 0.007 0.000 0.251 323 N C -0.601 174.803 175.510 -0.176 0.000 1.123 323 N CA 0.887 53.830 53.050 -0.179 0.000 0.739 323 N CB -1.285 37.137 38.487 -0.107 0.000 1.113 323 N HN 0.652 nan 8.380 nan 0.000 0.561 324 R N -0.489 119.900 120.500 -0.186 0.000 2.540 324 R HA 0.480 4.824 4.340 0.007 0.000 0.287 324 R C -0.152 176.090 176.300 -0.096 0.000 0.980 324 R CA -0.479 55.592 56.100 -0.049 0.000 0.966 324 R CB 0.628 30.811 30.300 -0.196 0.000 1.106 324 R HN -0.085 nan 8.270 nan 0.000 0.480 325 F N 0.381 120.387 119.950 0.094 0.000 2.410 325 F HA 0.306 4.837 4.527 0.008 0.000 0.349 325 F C 0.296 176.121 175.800 0.041 0.000 1.117 325 F CA -0.195 57.820 58.000 0.025 0.000 1.104 325 F CB 1.781 40.732 39.000 -0.081 0.000 1.122 325 F HN 0.281 nan 8.300 nan 0.000 0.483 326 S N 2.366 118.202 115.700 0.227 0.000 2.557 326 S HA 0.338 4.812 4.470 0.007 0.000 0.291 326 S C -1.153 173.646 174.600 0.332 0.000 1.116 326 S CA -0.974 57.382 58.200 0.259 0.000 0.992 326 S CB 0.746 64.104 63.200 0.264 0.000 1.028 326 S HN 0.540 nan 8.310 nan 0.000 0.484 327 W N 4.375 125.920 121.300 0.409 0.000 2.181 327 W HA 0.388 5.054 4.660 0.009 0.000 0.335 327 W C 0.683 177.408 176.519 0.343 0.000 1.310 327 W CA -0.708 56.864 57.345 0.378 0.000 1.226 327 W CB 0.432 30.134 29.460 0.404 0.000 1.155 327 W HN 0.521 nan 8.180 nan 0.000 0.565 328 M N 1.352 121.268 119.600 0.526 0.000 2.761 328 M HA 0.722 5.206 4.480 0.007 0.000 0.305 328 M C 0.574 177.148 176.300 0.456 0.000 1.235 328 M CA -0.867 54.647 55.300 0.357 0.000 0.850 328 M CB 1.454 34.016 32.600 -0.063 0.000 1.744 328 M HN 0.482 nan 8.290 nan 0.000 0.480 329 G N 1.818 110.884 108.800 0.443 0.000 3.401 329 G HA2 0.438 4.402 3.960 0.007 0.000 0.251 329 G HA3 0.438 4.402 3.960 0.007 0.000 0.251 329 G C -1.108 174.114 174.900 0.537 0.000 0.960 329 G CA -0.061 45.327 45.100 0.480 0.000 1.900 329 G HN 0.502 nan 8.290 nan 0.000 0.645 330 L N 1.162 122.605 121.223 0.367 0.000 2.464 330 L HA 0.776 5.121 4.340 0.007 0.000 0.266 330 L C -0.369 176.542 176.870 0.070 0.000 0.965 330 L CA -0.594 54.223 54.840 -0.038 0.000 0.833 330 L CB 2.230 43.878 42.059 -0.684 0.000 1.296 330 L HN 0.211 nan 8.230 nan 0.000 0.405 331 S N 1.504 117.234 115.700 0.050 0.000 2.625 331 S HA 0.617 5.091 4.470 0.007 0.000 0.271 331 S C -0.819 173.606 174.600 -0.291 0.000 1.161 331 S CA -0.093 58.012 58.200 -0.159 0.000 0.820 331 S CB 1.640 64.451 63.200 -0.650 0.000 1.137 331 S HN 0.700 nan 8.310 nan 0.000 0.470 332 D N 0.503 120.444 120.400 -0.764 0.000 2.525 332 D HA 0.171 4.815 4.640 0.007 0.000 0.229 332 D C -0.038 175.969 176.300 -0.487 0.000 1.202 332 D CA -0.351 53.131 54.000 -0.863 0.000 0.828 332 D CB -0.568 39.319 40.800 -1.521 0.000 1.008 332 D HN 0.481 nan 8.370 nan 0.000 0.493 333 L N 1.980 122.990 121.223 -0.355 0.000 2.384 333 L HA 0.242 4.586 4.340 0.007 0.000 0.258 333 L C -0.345 176.439 176.870 -0.144 0.000 1.266 333 L CA -0.252 54.446 54.840 -0.237 0.000 1.162 333 L CB -0.972 40.960 42.059 -0.211 0.000 1.375 333 L HN 0.150 nan 8.230 nan 0.000 0.420 334 N N -1.265 117.344 118.700 -0.151 0.000 3.020 334 N HA 0.166 4.910 4.740 0.007 0.000 0.248 334 N C 0.050 175.500 175.510 -0.099 0.000 1.480 334 N CA -0.910 52.082 53.050 -0.097 0.000 0.874 334 N CB 0.610 39.051 38.487 -0.077 0.000 1.433 334 N HN -0.080 nan 8.380 nan 0.000 0.530 335 Q N 0.105 119.864 119.800 -0.068 0.000 2.084 335 Q HA -0.165 4.179 4.340 0.007 0.000 0.202 335 Q C 0.883 176.839 176.000 -0.072 0.000 0.978 335 Q CA 1.656 57.422 55.803 -0.062 0.000 0.844 335 Q CB -0.259 28.454 28.738 -0.041 0.000 0.898 335 Q HN 0.842 nan 8.270 nan 0.000 0.426 336 E N -0.200 119.958 120.200 -0.071 0.000 2.347 336 E HA -0.038 4.316 4.350 0.007 0.000 0.196 336 E C 0.371 176.906 176.600 -0.107 0.000 1.008 336 E CA 0.499 56.856 56.400 -0.071 0.000 0.852 336 E CB 0.028 29.698 29.700 -0.050 0.000 0.783 336 E HN 0.513 nan 8.360 nan 0.000 0.505 337 G N 1.856 110.563 108.800 -0.156 0.000 2.225 337 G HA2 -0.275 3.689 3.960 0.007 0.000 0.264 337 G HA3 -0.275 3.689 3.960 0.007 0.000 0.264 337 G C 0.211 174.928 174.900 -0.304 0.000 1.060 337 G CA 0.603 45.559 45.100 -0.240 0.000 0.833 337 G HN 0.402 nan 8.290 nan 0.000 0.498 338 T N -2.719 111.686 114.554 -0.247 0.000 2.929 338 T HA 0.559 4.914 4.350 0.007 0.000 0.284 338 T C 0.222 174.761 174.700 -0.268 0.000 1.014 338 T CA -0.850 61.133 62.100 -0.196 0.000 1.051 338 T CB 1.395 70.236 68.868 -0.045 0.000 1.028 338 T HN 0.367 nan 8.240 nan 0.000 0.485 339 W N 1.627 122.932 121.300 0.009 0.000 2.368 339 W HA 0.405 5.068 4.660 0.004 0.000 0.316 339 W C 0.733 177.206 176.519 -0.077 0.000 1.375 339 W CA -0.147 57.190 57.345 -0.015 0.000 1.261 339 W CB 0.347 29.871 29.460 0.107 0.000 1.298 339 W HN 0.734 nan 8.180 nan 0.000 0.539 340 Q N 3.408 123.243 119.800 0.058 0.000 2.289 340 Q HA 0.280 4.624 4.340 0.007 0.000 0.270 340 Q C -1.070 174.929 176.000 -0.001 0.000 1.038 340 Q CA -0.885 54.935 55.803 0.028 0.000 0.812 340 Q CB 1.364 30.132 28.738 0.049 0.000 1.300 340 Q HN 0.485 nan 8.270 nan 0.000 0.427 341 W N 2.460 123.856 121.300 0.161 0.000 2.112 341 W HA 0.103 4.768 4.660 0.008 0.000 0.349 341 W C 1.687 178.299 176.519 0.154 0.000 1.289 341 W CA -0.292 57.145 57.345 0.154 0.000 1.256 341 W CB 0.582 30.110 29.460 0.113 0.000 1.148 341 W HN 0.563 nan 8.180 nan 0.000 0.590 342 V N -0.477 119.697 119.914 0.432 0.000 3.078 342 V HA -0.212 3.912 4.120 0.007 0.000 0.265 342 V C 1.225 177.447 176.094 0.212 0.000 1.122 342 V CA 1.939 64.415 62.300 0.294 0.000 1.141 342 V CB -0.829 31.138 31.823 0.241 0.000 0.735 342 V HN 0.699 nan 8.190 nan 0.000 0.498 343 D N 0.217 120.754 120.400 0.229 0.000 2.340 343 D HA 0.254 4.898 4.640 0.007 0.000 0.220 343 D C 1.644 178.031 176.300 0.146 0.000 1.039 343 D CA 0.699 54.791 54.000 0.152 0.000 0.866 343 D CB 0.270 41.139 40.800 0.115 0.000 0.913 343 D HN 0.770 nan 8.370 nan 0.000 0.523 344 G N 0.316 109.224 108.800 0.180 0.000 2.213 344 G HA2 -0.282 3.683 3.960 0.007 0.000 0.236 344 G HA3 -0.282 3.683 3.960 0.007 0.000 0.236 344 G C 0.394 175.392 174.900 0.164 0.000 0.991 344 G CA 0.280 45.468 45.100 0.146 0.000 0.629 344 G HN 0.827 nan 8.290 nan 0.000 0.517 345 S N 2.009 117.838 115.700 0.215 0.000 2.549 345 S HA 0.602 5.076 4.470 0.007 0.000 0.279 345 S C -1.698 173.089 174.600 0.311 0.000 1.321 345 S CA -0.603 57.733 58.200 0.227 0.000 1.054 345 S CB 1.951 65.266 63.200 0.192 0.000 0.899 345 S HN 0.439 nan 8.310 nan 0.000 0.497 346 P HA 0.181 nan 4.420 nan 0.000 0.274 346 P C -0.409 177.053 177.300 0.271 0.000 1.231 346 P CA -0.741 62.479 63.100 0.201 0.000 0.790 346 P CB 0.449 32.233 31.700 0.141 0.000 0.951 347 L N 2.484 123.830 121.223 0.206 0.000 2.477 347 L HA 0.138 4.482 4.340 0.007 0.000 0.272 347 L C 0.574 177.579 176.870 0.226 0.000 1.157 347 L CA 0.539 55.528 54.840 0.248 0.000 0.889 347 L CB -0.299 41.896 42.059 0.227 0.000 1.158 347 L HN 0.461 nan 8.230 nan 0.000 0.473 348 S N 4.765 120.561 115.700 0.159 0.000 2.610 348 S HA 0.501 4.975 4.470 0.007 0.000 0.273 348 S C -1.725 172.985 174.600 0.184 0.000 1.274 348 S CA -0.985 57.282 58.200 0.112 0.000 1.023 348 S CB 0.992 64.190 63.200 -0.003 0.000 0.962 348 S HN 0.605 nan 8.310 nan 0.000 0.523 349 P HA -0.161 nan 4.420 nan 0.000 0.216 349 P C 1.595 178.986 177.300 0.152 0.000 1.154 349 P CA 1.904 65.090 63.100 0.143 0.000 0.865 349 P CB -0.201 31.561 31.700 0.104 0.000 0.789 350 S N -2.658 113.164 115.700 0.203 0.000 2.555 350 S HA -0.012 4.462 4.470 0.007 0.000 0.230 350 S C 1.518 176.240 174.600 0.202 0.000 0.978 350 S CA 0.523 58.837 58.200 0.190 0.000 0.934 350 S CB -1.466 61.881 63.200 0.245 0.000 0.766 350 S HN 0.134 nan 8.310 nan 0.000 0.533 351 F N 1.260 121.203 119.950 -0.012 0.000 2.749 351 F HA 0.239 4.769 4.527 0.006 0.000 0.300 351 F C 2.372 177.971 175.800 -0.336 0.000 1.103 351 F CA -0.519 57.454 58.000 -0.045 0.000 1.342 351 F CB 0.173 39.403 39.000 0.384 0.000 1.098 351 F HN 0.145 nan 8.300 nan 0.000 0.586 352 Q N 0.958 120.749 119.800 -0.016 0.000 2.291 352 Q HA -0.158 4.186 4.340 0.007 0.000 0.206 352 Q C 2.070 177.975 176.000 -0.158 0.000 0.976 352 Q CA 0.875 56.693 55.803 0.026 0.000 0.875 352 Q CB -0.481 28.353 28.738 0.160 0.000 0.927 352 Q HN 0.577 nan 8.270 nan 0.000 0.450 353 R N -0.710 119.530 120.500 -0.433 0.000 2.285 353 R HA -0.096 4.248 4.340 0.007 0.000 0.213 353 R C 1.059 176.990 176.300 -0.614 0.000 1.068 353 R CA 0.964 56.768 56.100 -0.494 0.000 1.004 353 R CB -0.430 29.528 30.300 -0.569 0.000 0.873 353 R HN 0.319 nan 8.270 nan 0.000 0.467 354 Y N -0.341 119.566 120.300 -0.654 0.000 2.517 354 Y HA 0.097 4.651 4.550 0.006 0.000 0.281 354 Y C 0.440 175.770 175.900 -0.950 0.000 1.125 354 Y CA -0.919 56.555 58.100 -1.044 0.000 1.283 354 Y CB 0.028 37.367 38.460 -1.868 0.000 1.042 354 Y HN -0.017 nan 8.280 nan 0.000 0.547 355 W N 2.773 123.792 121.300 -0.468 0.000 2.257 355 W HA -0.025 4.638 4.660 0.005 0.000 0.337 355 W C 0.393 176.837 176.519 -0.125 0.000 1.321 355 W CA -0.466 56.763 57.345 -0.194 0.000 1.267 355 W CB 0.141 29.518 29.460 -0.138 0.000 1.187 355 W HN -0.046 nan 8.180 nan 0.000 0.565 356 N N 1.521 120.354 118.700 0.222 0.000 2.416 356 N HA -0.059 4.685 4.740 0.007 0.000 0.246 356 N C 0.082 175.655 175.510 0.104 0.000 1.260 356 N CA -0.034 53.092 53.050 0.127 0.000 0.897 356 N CB 0.790 39.360 38.487 0.139 0.000 1.110 356 N HN 0.356 nan 8.380 nan 0.000 0.439 357 S N 0.119 115.852 115.700 0.055 0.000 2.563 357 S HA 0.248 4.722 4.470 0.007 0.000 0.294 357 S C 1.276 175.896 174.600 0.034 0.000 1.279 357 S CA 0.775 58.995 58.200 0.033 0.000 1.069 357 S CB -0.437 62.775 63.200 0.019 0.000 0.828 357 S HN 0.774 nan 8.310 nan 0.000 0.497 358 G N 3.433 112.241 108.800 0.013 0.000 2.175 358 G HA2 -0.148 3.816 3.960 0.007 0.000 0.244 358 G HA3 -0.148 3.816 3.960 0.007 0.000 0.244 358 G C -0.214 174.675 174.900 -0.018 0.000 0.982 358 G CA 0.253 45.355 45.100 0.003 0.000 0.641 358 G HN 0.698 nan 8.290 nan 0.000 0.527 359 E N 0.661 120.845 120.200 -0.027 0.000 2.336 359 E HA 0.520 4.875 4.350 0.007 0.000 0.267 359 E C -2.742 173.624 176.600 -0.389 0.000 0.906 359 E CA -1.829 54.499 56.400 -0.121 0.000 0.781 359 E CB 2.571 32.322 29.700 0.085 0.000 1.261 359 E HN 0.183 nan 8.360 nan 0.000 0.436 360 P HA 0.212 nan 4.420 nan 0.000 0.279 360 P C -0.104 177.014 177.300 -0.304 0.000 1.239 360 P CA -0.175 62.459 63.100 -0.778 0.000 0.789 360 P CB 0.846 31.752 31.700 -1.324 0.000 0.933 361 N N 1.740 120.356 118.700 -0.139 0.000 2.244 361 N HA -0.146 4.598 4.740 0.007 0.000 0.183 361 N C 0.213 175.702 175.510 -0.035 0.000 1.016 361 N CA 0.645 53.660 53.050 -0.059 0.000 0.866 361 N CB -0.722 37.756 38.487 -0.014 0.000 0.980 361 N HN 0.541 nan 8.380 nan 0.000 0.430 362 N N -0.740 117.964 118.700 0.006 0.000 2.721 362 N HA -0.196 4.548 4.740 0.007 0.000 0.249 362 N C -1.313 174.189 175.510 -0.014 0.000 1.072 362 N CA 0.452 53.517 53.050 0.025 0.000 0.710 362 N CB -0.805 37.690 38.487 0.014 0.000 0.993 362 N HN 0.427 nan 8.380 nan 0.000 0.547 363 S N -3.480 112.215 115.700 -0.008 0.000 2.611 363 S HA 0.682 5.156 4.470 0.007 0.000 0.268 363 S C 0.667 175.261 174.600 -0.010 0.000 1.156 363 S CA -0.209 57.980 58.200 -0.018 0.000 0.817 363 S CB 1.669 64.859 63.200 -0.017 0.000 1.122 363 S HN 0.781 nan 8.310 nan 0.000 0.466 364 G N 1.434 110.225 108.800 -0.015 0.000 2.225 364 G HA2 -0.290 3.674 3.960 0.007 0.000 0.267 364 G HA3 -0.290 3.674 3.960 0.007 0.000 0.267 364 G C 0.310 175.204 174.900 -0.010 0.000 1.024 364 G CA 0.271 45.365 45.100 -0.009 0.000 0.784 364 G HN 1.609 nan 8.290 nan 0.000 0.507 365 N N -0.787 117.896 118.700 -0.028 0.000 2.735 365 N HA -0.158 4.586 4.740 0.007 0.000 0.248 365 N C 0.104 175.602 175.510 -0.019 0.000 1.083 365 N CA 1.575 54.600 53.050 -0.042 0.000 0.703 365 N CB -1.048 37.413 38.487 -0.043 0.000 1.005 365 N HN 0.866 nan 8.380 nan 0.000 0.550 366 E N 0.553 120.761 120.200 0.013 0.000 1.979 366 E HA 0.052 4.406 4.350 0.007 0.000 0.285 366 E C 0.173 176.833 176.600 0.101 0.000 1.188 366 E CA -0.180 56.266 56.400 0.076 0.000 1.214 366 E CB 0.201 29.962 29.700 0.102 0.000 1.210 366 E HN 0.189 nan 8.360 nan 0.000 0.477 367 D N 0.386 120.774 120.400 -0.020 0.000 2.339 367 D HA 0.019 4.663 4.640 0.007 0.000 0.217 367 D C 0.061 176.247 176.300 -0.190 0.000 1.050 367 D CA 0.278 54.175 54.000 -0.171 0.000 0.856 367 D CB 0.410 41.038 40.800 -0.286 0.000 0.922 367 D HN 0.265 nan 8.370 nan 0.000 0.518 368 c N 1.037 119.585 118.600 -0.086 0.000 2.507 368 c HA 0.775 5.349 4.570 0.007 0.000 0.319 368 c C 0.351 174.586 174.090 0.242 0.000 1.208 368 c CA -1.005 55.146 56.329 -0.297 0.000 1.619 368 c CB 1.487 43.430 42.510 -0.945 0.000 2.230 368 c HN 0.233 nan 8.230 nan 0.000 0.492 369 A N 2.557 125.510 122.820 0.222 0.000 2.301 369 A HA 0.748 5.072 4.320 0.007 0.000 0.312 369 A C -0.311 177.460 177.584 0.311 0.000 1.182 369 A CA -0.332 51.827 52.037 0.204 0.000 0.826 369 A CB 0.473 19.359 19.000 -0.191 0.000 1.134 369 A HN 0.924 nan 8.150 nan 0.000 0.501 370 E N 1.620 121.932 120.200 0.187 0.000 2.288 370 E HA 0.602 4.956 4.350 0.007 0.000 0.268 370 E C -1.608 174.979 176.600 -0.023 0.000 0.885 370 E CA -0.678 55.783 56.400 0.102 0.000 0.767 370 E CB 1.192 30.910 29.700 0.030 0.000 1.220 370 E HN 0.399 nan 8.360 nan 0.000 0.427 371 F N 1.414 121.406 119.950 0.069 0.000 2.443 371 F HA 0.317 4.847 4.527 0.005 0.000 0.353 371 F C 0.738 176.550 175.800 0.021 0.000 1.101 371 F CA 0.250 58.292 58.000 0.069 0.000 1.226 371 F CB 1.514 40.515 39.000 0.001 0.000 1.140 371 F HN 0.396 nan 8.300 nan 0.000 0.557 372 S N 2.409 118.215 115.700 0.176 0.000 2.626 372 S HA 0.569 5.043 4.470 0.007 0.000 0.275 372 S C 0.026 174.582 174.600 -0.074 0.000 1.175 372 S CA 0.005 58.139 58.200 -0.110 0.000 0.982 372 S CB 0.609 63.750 63.200 -0.097 0.000 1.093 372 S HN 1.334 nan 8.310 nan 0.000 0.472 373 G N 4.190 112.892 108.800 -0.163 0.000 2.591 373 G HA2 -0.276 3.688 3.960 0.007 0.000 0.298 373 G HA3 -0.276 3.688 3.960 0.007 0.000 0.298 373 G C 0.858 175.728 174.900 -0.051 0.000 1.195 373 G CA 0.530 45.565 45.100 -0.109 0.000 0.989 373 G HN 1.417 nan 8.290 nan 0.000 0.551 374 S N 1.646 117.331 115.700 -0.025 0.000 2.575 374 S HA 0.511 4.985 4.470 0.007 0.000 0.215 374 S C 0.850 175.460 174.600 0.016 0.000 0.966 374 S CA 1.169 59.358 58.200 -0.018 0.000 0.911 374 S CB 0.302 63.485 63.200 -0.028 0.000 0.780 374 S HN 1.577 nan 8.310 nan 0.000 0.514 375 G N 0.188 109.032 108.800 0.074 0.000 2.772 375 G HA2 0.509 4.473 3.960 0.007 0.000 0.284 375 G HA3 0.509 4.473 3.960 0.007 0.000 0.284 375 G C -2.056 173.031 174.900 0.312 0.000 1.217 375 G CA -0.720 44.427 45.100 0.079 0.000 0.831 375 G HN 0.224 nan 8.290 nan 0.000 0.523 376 W N 0.725 122.042 121.300 0.029 0.000 2.689 376 W HA 0.666 5.328 4.660 0.003 0.000 0.340 376 W C -0.640 176.006 176.519 0.212 0.000 1.060 376 W CA -1.450 55.883 57.345 -0.019 0.000 1.218 376 W CB 1.241 30.476 29.460 -0.376 0.000 1.410 376 W HN 0.262 nan 8.180 nan 0.000 0.528 377 N N 1.565 120.536 118.700 0.452 0.000 2.335 377 N HA 0.208 4.952 4.740 0.007 0.000 0.304 377 N C -0.814 174.961 175.510 0.442 0.000 1.135 377 N CA -0.551 52.749 53.050 0.417 0.000 0.817 377 N CB 1.636 40.300 38.487 0.294 0.000 1.294 377 N HN 0.311 nan 8.380 nan 0.000 0.497 378 D N -0.196 120.383 120.400 0.298 0.000 2.210 378 D HA 0.378 5.022 4.640 0.007 0.000 0.249 378 D C -0.454 175.991 176.300 0.241 0.000 1.062 378 D CA -0.135 54.027 54.000 0.269 0.000 0.891 378 D CB 0.846 41.776 40.800 0.217 0.000 1.186 378 D HN 0.258 nan 8.370 nan 0.000 0.432 379 N N 0.351 119.228 118.700 0.295 0.000 2.610 379 N HA 0.279 5.023 4.740 0.007 0.000 0.264 379 N C -1.151 174.517 175.510 0.264 0.000 1.348 379 N CA -0.705 52.496 53.050 0.252 0.000 0.819 379 N CB 2.101 40.729 38.487 0.236 0.000 1.521 379 N HN 0.285 nan 8.380 nan 0.000 0.497 380 R N 0.478 121.094 120.500 0.194 0.000 2.585 380 R HA 0.089 4.433 4.340 0.007 0.000 0.275 380 R C 0.677 177.120 176.300 0.238 0.000 1.018 380 R CA 0.078 56.267 56.100 0.149 0.000 1.072 380 R CB 0.124 30.485 30.300 0.102 0.000 0.953 380 R HN 0.585 nan 8.270 nan 0.000 0.419 381 c N 1.538 120.182 118.600 0.073 0.000 2.500 381 c HA -0.040 4.534 4.570 0.007 0.000 0.273 381 c C 1.706 175.866 174.090 0.116 0.000 1.428 381 c CA 0.262 56.571 56.329 -0.034 0.000 1.766 381 c CB -0.939 41.469 42.510 -0.171 0.000 1.817 381 c HN 0.852 nan 8.230 nan 0.000 0.543 382 D N 0.559 121.051 120.400 0.154 0.000 2.349 382 D HA -0.016 4.628 4.640 0.007 0.000 0.215 382 D C 0.580 177.018 176.300 0.229 0.000 1.016 382 D CA 0.407 54.502 54.000 0.158 0.000 0.870 382 D CB -0.190 40.663 40.800 0.088 0.000 0.917 382 D HN 0.250 nan 8.370 nan 0.000 0.524 383 V N 1.913 122.033 119.914 0.342 0.000 2.740 383 V HA -0.015 4.109 4.120 0.007 0.000 0.303 383 V C 0.296 176.607 176.094 0.362 0.000 1.054 383 V CA -0.019 62.446 62.300 0.276 0.000 1.106 383 V CB 1.109 33.049 31.823 0.196 0.000 0.957 383 V HN 0.060 nan 8.190 nan 0.000 0.486 384 D N 4.227 124.724 120.400 0.161 0.000 2.339 384 D HA 0.294 4.938 4.640 0.007 0.000 0.241 384 D C -0.173 176.111 176.300 -0.027 0.000 1.183 384 D CA 0.082 54.167 54.000 0.143 0.000 0.859 384 D CB 0.582 41.419 40.800 0.062 0.000 1.067 384 D HN 0.461 nan 8.370 nan 0.000 0.484 385 N N 1.194 119.876 118.700 -0.030 0.000 2.381 385 N HA 0.276 5.020 4.740 0.007 0.000 0.294 385 N C -0.291 175.205 175.510 -0.022 0.000 1.216 385 N CA -0.564 52.326 53.050 -0.267 0.000 0.803 385 N CB 0.860 38.830 38.487 -0.863 0.000 1.372 385 N HN 0.205 nan 8.380 nan 0.000 0.500 386 Y N -0.309 120.035 120.300 0.073 0.000 2.321 386 Y HA 0.183 4.737 4.550 0.006 0.000 0.353 386 Y C 0.506 176.582 175.900 0.293 0.000 1.276 386 Y CA 0.138 58.288 58.100 0.082 0.000 1.545 386 Y CB 0.434 38.830 38.460 -0.106 0.000 1.377 386 Y HN 0.566 nan 8.280 nan 0.000 0.650 387 W N -0.653 120.809 121.300 0.271 0.000 3.083 387 W HA 0.779 5.441 4.660 0.004 0.000 0.333 387 W C -2.525 174.089 176.519 0.158 0.000 1.217 387 W CA -1.404 56.104 57.345 0.272 0.000 1.170 387 W CB 0.551 30.190 29.460 0.299 0.000 1.437 387 W HN 0.186 nan 8.180 nan 0.000 0.557 388 I N 3.163 123.972 120.570 0.397 0.000 2.447 388 I HA 0.384 4.558 4.170 0.007 0.000 0.287 388 I C -0.569 175.768 176.117 0.368 0.000 1.023 388 I CA -0.626 60.805 61.300 0.219 0.000 1.083 388 I CB 1.314 39.422 38.000 0.181 0.000 1.245 388 I HN 0.496 nan 8.210 nan 0.000 0.434 389 c N 4.851 123.636 118.600 0.308 0.000 2.365 389 c HA 0.584 5.158 4.570 0.007 0.000 0.349 389 c C 0.154 174.391 174.090 0.245 0.000 1.191 389 c CA -0.687 55.826 56.329 0.306 0.000 2.114 389 c CB 1.354 44.057 42.510 0.323 0.000 2.367 389 c HN 0.708 nan 8.230 nan 0.000 0.530 390 K N 1.959 122.490 120.400 0.218 0.000 2.427 390 K HA 0.630 4.954 4.320 0.007 0.000 0.252 390 K C -1.134 175.529 176.600 0.106 0.000 0.931 390 K CA -0.360 55.943 56.287 0.027 0.000 0.793 390 K CB 1.140 33.613 32.500 -0.045 0.000 1.211 390 K HN 0.921 nan 8.250 nan 0.000 0.426 391 K N 2.298 122.734 120.400 0.060 0.000 2.532 391 K HA 0.536 4.860 4.320 0.007 0.000 0.265 391 K C -3.046 173.533 176.600 -0.036 0.000 0.948 391 K CA -2.165 54.138 56.287 0.026 0.000 0.842 391 K CB 1.796 34.309 32.500 0.022 0.000 1.392 391 K HN 0.192 nan 8.250 nan 0.000 0.436 392 P HA 0.011 nan 4.420 nan 0.000 0.268 392 P C -0.757 176.553 177.300 0.017 0.000 1.205 392 P CA -0.123 62.973 63.100 -0.007 0.000 0.771 392 P CB 0.749 32.453 31.700 0.006 0.000 0.858 393 A N 2.727 125.590 122.820 0.071 0.000 2.445 393 A HA 0.503 4.828 4.320 0.007 0.000 0.242 393 A C 0.344 177.970 177.584 0.070 0.000 1.075 393 A CA 0.060 52.171 52.037 0.124 0.000 0.777 393 A CB -0.263 18.915 19.000 0.297 0.000 1.013 393 A HN 0.569 nan 8.150 nan 0.000 0.493 394 A N 0.643 123.495 122.820 0.055 0.000 2.306 394 A HA 0.538 4.862 4.320 0.007 0.000 0.314 394 A C -0.231 177.319 177.584 -0.057 0.000 1.164 394 A CA -0.357 51.710 52.037 0.050 0.000 0.822 394 A CB 0.340 19.447 19.000 0.178 0.000 1.130 394 A HN 0.934 nan 8.150 nan 0.000 0.496 395 c N 2.461 121.057 118.600 -0.006 0.000 2.273 395 c HA 0.828 5.402 4.570 0.007 0.000 0.328 395 c C -0.586 173.526 174.090 0.036 0.000 1.275 395 c CA -0.310 56.007 56.329 -0.021 0.000 1.704 395 c CB -1.827 40.711 42.510 0.047 0.000 2.326 395 c HN 0.739 nan 8.230 nan 0.000 0.517 396 F N 0.198 120.210 119.950 0.104 0.000 2.807 396 F HA 0.619 5.150 4.527 0.007 0.000 0.316 396 F C -0.725 175.098 175.800 0.038 0.000 1.162 396 F CA -1.464 56.531 58.000 -0.009 0.000 0.910 396 F CB 0.522 39.444 39.000 -0.131 0.000 1.314 396 F HN 0.300 nan 8.300 nan 0.000 0.454 397 R N 1.061 121.742 120.500 0.302 0.000 2.615 397 R HA 0.458 4.802 4.340 0.007 0.000 0.270 397 R C -1.023 175.424 176.300 0.245 0.000 1.081 397 R CA -0.504 55.718 56.100 0.205 0.000 1.154 397 R CB 0.475 30.847 30.300 0.120 0.000 1.063 397 R HN 0.601 nan 8.270 nan 0.000 0.519 398 D N 0.000 120.503 120.400 0.172 0.000 6.856 398 D HA 0.000 4.644 4.640 0.007 0.000 0.175 398 D CA 0.000 54.093 54.000 0.155 0.000 0.868 398 D CB 0.000 40.891 40.800 0.152 0.000 0.688 398 D HN 0.000 nan 8.370 nan 0.000 0.683