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 1fqj_1_B DATA FIRST_RESID 286 DATA SEQUENCE DIPTKMRVER WAFNFSELIR DPKGRQSFQH FLRKEFSGEN LGFWEACEDL DATA SEQUENCE KYGDQSKVKE KAEEIYKLFL APGARRWINI DGKTMDITVK GLKHPHRYVL DATA SEQUENCE DAAQTHIYML MKKDSYARYL KSPIYKEMLA KAI 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 286 D HA 0.000 nan 4.640 nan 0.000 0.175 286 D C 0.000 176.344 176.300 0.074 0.000 2.045 286 D CA 0.000 54.039 54.000 0.065 0.000 0.868 286 D CB 0.000 40.846 40.800 0.077 0.000 0.688 287 I N 4.506 125.109 120.570 0.056 0.000 2.359 287 I HA 0.549 4.719 4.170 0.000 0.000 0.284 287 I C -2.433 173.702 176.117 0.029 0.000 1.018 287 I CA -2.179 59.150 61.300 0.048 0.000 1.173 287 I CB 1.165 39.183 38.000 0.030 0.000 1.326 287 I HN 0.161 nan 8.210 nan 0.000 0.462 288 P HA 0.160 nan 4.420 nan 0.000 0.265 288 P C -0.482 176.764 177.300 -0.090 0.000 1.193 288 P CA -0.072 63.010 63.100 -0.031 0.000 0.765 288 P CB 0.239 31.892 31.700 -0.077 0.000 0.823 289 T N -0.679 113.818 114.554 -0.095 0.000 2.828 289 T HA 0.148 4.498 4.350 0.000 0.000 0.290 289 T C 1.245 175.850 174.700 -0.159 0.000 1.019 289 T CA -0.593 61.447 62.100 -0.100 0.000 1.031 289 T CB 0.872 69.697 68.868 -0.073 0.000 1.001 289 T HN 0.351 nan 8.240 nan 0.000 0.531 290 K N 0.540 120.858 120.400 -0.137 0.000 2.074 290 K HA -0.172 4.148 4.320 0.000 0.000 0.209 290 K C 2.270 178.766 176.600 -0.173 0.000 1.048 290 K CA 1.735 57.927 56.287 -0.160 0.000 0.926 290 K CB -0.321 32.109 32.500 -0.116 0.000 0.713 290 K HN 0.776 nan 8.250 nan 0.000 0.444 291 M N 0.563 120.083 119.600 -0.134 0.000 2.159 291 M HA -0.213 4.267 4.480 0.000 0.000 0.263 291 M C 2.304 178.512 176.300 -0.153 0.000 1.063 291 M CA 1.591 56.820 55.300 -0.119 0.000 1.110 291 M CB -0.136 32.413 32.600 -0.086 0.000 1.374 291 M HN 0.138 nan 8.290 nan 0.000 0.411 292 R N -0.314 120.072 120.500 -0.191 0.000 2.073 292 R HA -0.115 4.225 4.340 0.000 0.000 0.234 292 R C 1.762 177.715 176.300 -0.578 0.000 1.134 292 R CA 1.960 57.913 56.100 -0.246 0.000 0.952 292 R CB -0.401 29.788 30.300 -0.184 0.000 0.850 292 R HN 0.362 nan 8.270 nan 0.000 0.433 293 V N 1.384 120.855 119.914 -0.740 0.000 2.427 293 V HA -0.179 3.941 4.120 0.000 0.000 0.248 293 V C 1.951 177.802 176.094 -0.406 0.000 1.051 293 V CA 1.956 63.594 62.300 -1.105 0.000 1.048 293 V CB -0.439 30.896 31.823 -0.812 0.000 0.666 293 V HN 0.420 nan 8.190 nan 0.000 0.456 294 E N -0.128 119.949 120.200 -0.205 0.000 2.204 294 E HA -0.219 4.131 4.350 0.000 0.000 0.194 294 E C 2.379 179.039 176.600 0.099 0.000 0.989 294 E CA 0.804 57.209 56.400 0.009 0.000 0.824 294 E CB -0.158 29.519 29.700 -0.038 0.000 0.756 294 E HN 0.454 nan 8.360 nan 0.000 0.477 295 R N 0.185 120.699 120.500 0.024 0.000 2.148 295 R HA -0.127 4.213 4.340 0.000 0.000 0.227 295 R C 1.416 177.934 176.300 0.363 0.000 1.103 295 R CA 0.941 57.126 56.100 0.140 0.000 0.983 295 R CB 0.009 30.352 30.300 0.071 0.000 0.874 295 R HN 0.214 nan 8.270 nan 0.000 0.451 296 W N -0.011 121.417 121.300 0.213 0.000 2.421 296 W HA 0.020 4.680 4.660 0.000 0.000 0.270 296 W C 1.895 178.553 176.519 0.231 0.000 1.233 296 W CA 0.711 58.182 57.345 0.209 0.000 1.226 296 W CB -0.565 29.063 29.460 0.281 0.000 1.121 296 W HN 0.234 nan 8.180 nan 0.000 0.579 297 A N -1.293 121.776 122.820 0.414 0.000 2.178 297 A HA 0.009 4.329 4.320 0.000 0.000 0.211 297 A C 1.718 179.499 177.584 0.328 0.000 1.157 297 A CA 0.109 52.292 52.037 0.245 0.000 0.780 297 A CB -1.087 17.999 19.000 0.144 0.000 0.828 297 A HN 0.251 nan 8.150 nan 0.000 0.476 298 F N 1.342 121.403 119.950 0.185 0.000 2.134 298 F HA -0.142 4.385 4.527 0.000 0.000 0.299 298 F C 0.677 176.574 175.800 0.162 0.000 1.097 298 F CA 1.319 59.401 58.000 0.136 0.000 1.264 298 F CB 0.162 39.227 39.000 0.109 0.000 1.001 298 F HN 0.566 nan 8.300 nan 0.000 0.479 299 N N -3.370 115.408 118.700 0.130 0.000 3.322 299 N HA 0.028 4.768 4.740 0.000 0.000 0.233 299 N C -0.304 175.132 175.510 -0.125 0.000 1.399 299 N CA -0.581 52.460 53.050 -0.015 0.000 0.894 299 N CB -0.280 38.033 38.487 -0.290 0.000 1.440 299 N HN -0.109 nan 8.380 nan 0.000 0.503 300 F N 0.891 120.395 119.950 -0.742 0.000 2.161 300 F HA -0.051 4.476 4.527 0.000 0.000 0.300 300 F C 2.343 177.756 175.800 -0.644 0.000 1.089 300 F CA 2.042 59.258 58.000 -1.308 0.000 1.282 300 F CB -0.535 37.705 39.000 -1.265 0.000 1.010 300 F HN 0.654 nan 8.300 nan 0.000 0.485 301 S N -0.189 115.302 115.700 -0.347 0.000 2.387 301 S HA -0.198 4.272 4.470 0.000 0.000 0.230 301 S C 2.036 176.488 174.600 -0.246 0.000 1.035 301 S CA 1.597 59.644 58.200 -0.255 0.000 1.014 301 S CB -0.357 62.805 63.200 -0.064 0.000 0.836 301 S HN 0.478 nan 8.310 nan 0.000 0.466 302 E N 0.619 120.738 120.200 -0.136 0.000 2.107 302 E HA -0.073 4.277 4.350 0.000 0.000 0.191 302 E C 2.091 178.635 176.600 -0.094 0.000 0.982 302 E CA 0.740 57.144 56.400 0.006 0.000 0.809 302 E CB -0.573 29.253 29.700 0.208 0.000 0.756 302 E HN 0.501 nan 8.360 nan 0.000 0.459 303 L N 1.108 122.161 121.223 -0.284 0.000 1.988 303 L HA -0.048 4.292 4.340 0.000 0.000 0.207 303 L C 2.293 178.725 176.870 -0.730 0.000 1.071 303 L CA 1.425 55.916 54.840 -0.582 0.000 0.744 303 L CB -0.494 41.238 42.059 -0.546 0.000 0.893 303 L HN 0.050 nan 8.230 nan 0.000 0.433 304 I N -0.838 119.188 120.570 -0.907 0.000 2.756 304 I HA -0.169 4.001 4.170 0.000 0.000 0.262 304 I C 1.620 177.434 176.117 -0.504 0.000 1.225 304 I CA 0.613 61.382 61.300 -0.885 0.000 1.472 304 I CB -0.205 36.955 38.000 -1.401 0.000 1.094 304 I HN 0.293 nan 8.210 nan 0.000 0.454 305 R N 0.581 120.886 120.500 -0.326 0.000 2.310 305 R HA 0.105 4.445 4.340 0.000 0.000 0.202 305 R C -0.081 176.192 176.300 -0.045 0.000 0.933 305 R CA 0.207 56.251 56.100 -0.093 0.000 1.054 305 R CB -0.718 29.560 30.300 -0.037 0.000 0.985 305 R HN 0.301 nan 8.270 nan 0.000 0.489 306 D N 0.302 120.627 120.400 -0.124 0.000 2.344 306 D HA 0.195 4.835 4.640 0.000 0.000 0.239 306 D C -1.967 174.283 176.300 -0.083 0.000 1.064 306 D CA -2.311 51.665 54.000 -0.041 0.000 0.829 306 D CB 2.452 43.277 40.800 0.042 0.000 1.129 306 D HN -0.208 nan 8.370 nan 0.000 0.506 307 P HA -0.182 nan 4.420 nan 0.000 0.215 307 P C 1.108 178.399 177.300 -0.016 0.000 1.163 307 P CA 1.512 64.619 63.100 0.011 0.000 0.894 307 P CB 0.408 32.139 31.700 0.052 0.000 0.791 308 K N -0.420 120.013 120.400 0.054 0.000 2.148 308 K HA -0.029 4.292 4.320 0.000 0.000 0.204 308 K C 2.109 178.613 176.600 -0.160 0.000 1.050 308 K CA 1.690 58.033 56.287 0.094 0.000 0.942 308 K CB -1.313 31.387 32.500 0.334 0.000 0.724 308 K HN 0.083 nan 8.250 nan 0.000 0.446 309 G N 0.366 108.852 108.800 -0.523 0.000 2.421 309 G HA2 -0.244 3.716 3.960 0.000 0.000 0.216 309 G HA3 -0.244 3.716 3.960 0.000 0.000 0.216 309 G C 1.489 175.980 174.900 -0.683 0.000 1.171 309 G CA 0.577 44.877 45.100 -1.333 0.000 0.775 309 G HN 0.265 nan 8.290 nan 0.000 0.543 310 R N -0.192 120.066 120.500 -0.404 0.000 2.120 310 R HA -0.043 4.297 4.340 0.000 0.000 0.234 310 R C 2.625 178.843 176.300 -0.137 0.000 1.123 310 R CA 1.269 57.242 56.100 -0.211 0.000 0.975 310 R CB -0.302 29.924 30.300 -0.123 0.000 0.866 310 R HN 0.478 nan 8.270 nan 0.000 0.446 311 Q N 0.054 119.757 119.800 -0.161 0.000 2.079 311 Q HA -0.132 4.208 4.340 0.000 0.000 0.200 311 Q C 2.106 177.916 176.000 -0.317 0.000 0.974 311 Q CA 1.674 57.362 55.803 -0.191 0.000 0.840 311 Q CB 0.025 28.683 28.738 -0.132 0.000 0.898 311 Q HN 0.163 nan 8.270 nan 0.000 0.430 312 S N -0.443 115.139 115.700 -0.197 0.000 2.368 312 S HA -0.132 4.338 4.470 0.000 0.000 0.224 312 S C 1.617 176.248 174.600 0.052 0.000 1.029 312 S CA 0.822 59.009 58.200 -0.022 0.000 0.988 312 S CB -0.414 62.923 63.200 0.227 0.000 0.838 312 S HN 0.525 nan 8.310 nan 0.000 0.462 313 F N 2.496 122.219 119.950 -0.378 0.000 2.171 313 F HA -0.009 4.518 4.527 0.000 0.000 0.300 313 F C 2.464 178.204 175.800 -0.099 0.000 1.090 313 F CA 1.943 59.650 58.000 -0.488 0.000 1.293 313 F CB -0.948 37.712 39.000 -0.567 0.000 1.013 313 F HN 0.343 nan 8.300 nan 0.000 0.486 314 Q N -0.751 118.987 119.800 -0.103 0.000 2.084 314 Q HA -0.243 4.097 4.340 0.000 0.000 0.202 314 Q C 2.180 178.185 176.000 0.008 0.000 0.978 314 Q CA 2.041 57.775 55.803 -0.116 0.000 0.844 314 Q CB -0.464 28.238 28.738 -0.059 0.000 0.898 314 Q HN 0.621 nan 8.270 nan 0.000 0.426 315 H N -1.264 117.825 119.070 0.031 0.000 2.387 315 H HA -0.165 4.391 4.556 0.000 0.000 0.299 315 H C 1.815 177.178 175.328 0.059 0.000 1.099 315 H CA 1.099 57.179 56.048 0.053 0.000 1.315 315 H CB -0.034 29.802 29.762 0.125 0.000 1.380 315 H HN 0.324 nan 8.280 nan 0.000 0.513 316 F N 1.278 121.295 119.950 0.111 0.000 2.128 316 F HA -0.113 4.414 4.527 0.000 0.000 0.295 316 F C 2.016 177.758 175.800 -0.096 0.000 1.100 316 F CA 0.963 59.006 58.000 0.073 0.000 1.260 316 F CB -0.445 38.701 39.000 0.243 0.000 1.009 316 F HN -0.024 nan 8.300 nan 0.000 0.476 317 L N 0.036 121.024 121.223 -0.393 0.000 2.131 317 L HA -0.198 4.142 4.340 0.000 0.000 0.210 317 L C 2.605 179.242 176.870 -0.388 0.000 1.092 317 L CA 1.321 55.857 54.840 -0.506 0.000 0.759 317 L CB -0.674 41.104 42.059 -0.469 0.000 0.903 317 L HN 0.108 nan 8.230 nan 0.000 0.435 318 R N 0.106 120.434 120.500 -0.287 0.000 2.096 318 R HA -0.187 4.153 4.340 0.000 0.000 0.235 318 R C 2.329 178.324 176.300 -0.509 0.000 1.127 318 R CA 1.235 57.147 56.100 -0.313 0.000 0.968 318 R CB -0.196 29.992 30.300 -0.188 0.000 0.861 318 R HN 0.252 nan 8.270 nan 0.000 0.440 319 K N 1.067 121.217 120.400 -0.417 0.000 2.097 319 K HA -0.158 4.162 4.320 0.000 0.000 0.206 319 K C 1.068 177.409 176.600 -0.433 0.000 1.049 319 K CA 1.423 57.468 56.287 -0.404 0.000 0.933 319 K CB 0.189 32.539 32.500 -0.252 0.000 0.717 319 K HN 0.209 nan 8.250 nan 0.000 0.442 320 E N -0.401 119.529 120.200 -0.450 0.000 2.465 320 E HA -0.002 4.348 4.350 0.000 0.000 0.191 320 E C -0.668 175.953 176.600 0.034 0.000 1.053 320 E CA -0.168 56.105 56.400 -0.211 0.000 0.869 320 E CB 0.133 29.612 29.700 -0.368 0.000 0.977 320 E HN 0.229 nan 8.360 nan 0.000 0.483 321 F N 0.993 120.852 119.950 -0.152 0.000 3.067 321 F HA -0.239 4.288 4.527 0.000 0.000 0.279 321 F C 0.624 176.371 175.800 -0.088 0.000 0.945 321 F CA 0.959 58.903 58.000 -0.095 0.000 0.948 321 F CB -2.321 36.639 39.000 -0.066 0.000 0.898 321 F HN 0.030 nan 8.300 nan 0.000 0.746 322 S N -2.219 113.461 115.700 -0.033 0.000 3.021 322 S HA 0.468 4.938 4.470 0.000 0.000 0.252 322 S C 1.450 176.017 174.600 -0.054 0.000 0.996 322 S CA -0.066 58.117 58.200 -0.029 0.000 1.084 322 S CB 0.623 63.785 63.200 -0.062 0.000 1.021 322 S HN 0.505 nan 8.310 nan 0.000 0.566 323 G N 3.000 111.770 108.800 -0.049 0.000 2.498 323 G HA2 -0.175 3.785 3.960 0.000 0.000 0.219 323 G HA3 -0.175 3.785 3.960 0.000 0.000 0.219 323 G C 1.454 176.401 174.900 0.078 0.000 1.119 323 G CA 0.949 46.032 45.100 -0.029 0.000 0.766 323 G HN 0.696 nan 8.290 nan 0.000 0.552 324 E N 1.483 121.763 120.200 0.133 0.000 2.265 324 E HA -0.142 4.208 4.350 0.000 0.000 0.196 324 E C 1.603 178.351 176.600 0.246 0.000 0.996 324 E CA 0.824 57.385 56.400 0.268 0.000 0.832 324 E CB -0.544 29.327 29.700 0.284 0.000 0.756 324 E HN 0.315 nan 8.360 nan 0.000 0.491 325 N N 0.800 119.589 118.700 0.148 0.000 2.142 325 N HA -0.106 4.634 4.740 0.000 0.000 0.186 325 N C 1.913 177.556 175.510 0.222 0.000 1.023 325 N CA 0.921 54.071 53.050 0.166 0.000 0.852 325 N CB -0.284 38.266 38.487 0.105 0.000 0.998 325 N HN 0.198 nan 8.380 nan 0.000 0.424 326 L N 1.016 122.334 121.223 0.160 0.000 2.131 326 L HA 0.143 4.483 4.340 0.000 0.000 0.206 326 L C 2.094 179.099 176.870 0.225 0.000 1.087 326 L CA 1.292 56.244 54.840 0.187 0.000 0.767 326 L CB -1.016 41.094 42.059 0.086 0.000 0.917 326 L HN 0.086 nan 8.230 nan 0.000 0.441 327 G N -1.112 107.815 108.800 0.211 0.000 2.418 327 G HA2 -0.352 3.608 3.960 0.000 0.000 0.217 327 G HA3 -0.352 3.608 3.960 0.000 0.000 0.217 327 G C 1.569 176.506 174.900 0.061 0.000 1.158 327 G CA 0.877 46.128 45.100 0.252 0.000 0.771 327 G HN 0.434 nan 8.290 nan 0.000 0.545 328 F N -0.156 119.582 119.950 -0.354 0.000 2.186 328 F HA 0.056 4.583 4.527 0.000 0.000 0.299 328 F C 2.225 177.859 175.800 -0.277 0.000 1.090 328 F CA 1.042 58.550 58.000 -0.821 0.000 1.307 328 F CB -0.259 38.323 39.000 -0.696 0.000 1.019 328 F HN 0.267 nan 8.300 nan 0.000 0.489 329 W N 1.711 122.891 121.300 -0.200 0.000 2.381 329 W HA -0.130 4.530 4.660 -0.000 0.000 0.301 329 W C 2.204 178.581 176.519 -0.236 0.000 1.205 329 W CA 2.141 59.371 57.345 -0.192 0.000 1.285 329 W CB -0.279 29.198 29.460 0.028 0.000 1.133 329 W HN 0.043 nan 8.180 nan 0.000 0.521 330 E N -0.249 119.974 120.200 0.039 0.000 2.107 330 E HA -0.151 4.199 4.350 0.000 0.000 0.191 330 E C 2.289 178.736 176.600 -0.255 0.000 0.982 330 E CA 1.064 57.408 56.400 -0.093 0.000 0.809 330 E CB -0.470 29.293 29.700 0.105 0.000 0.756 330 E HN 0.313 nan 8.360 nan 0.000 0.459 331 A N 0.829 123.494 122.820 -0.258 0.000 1.933 331 A HA -0.178 4.142 4.320 0.000 0.000 0.218 331 A C 2.406 179.746 177.584 -0.406 0.000 1.175 331 A CA 1.048 52.940 52.037 -0.242 0.000 0.628 331 A CB -0.724 18.182 19.000 -0.156 0.000 0.814 331 A HN 0.321 nan 8.150 nan 0.000 0.444 332 C N -1.345 117.567 119.300 -0.648 0.000 2.453 332 C HA -0.019 4.441 4.460 0.000 0.000 0.277 332 C C 2.664 177.268 174.990 -0.642 0.000 1.262 332 C CA 1.246 59.860 59.018 -0.674 0.000 1.718 332 C CB -0.966 26.282 27.740 -0.819 0.000 2.031 332 C HN 0.730 nan 8.230 nan 0.000 0.480 333 E N 1.172 120.913 120.200 -0.765 0.000 2.118 333 E HA -0.205 4.145 4.350 0.000 0.000 0.195 333 E C 1.565 177.827 176.600 -0.564 0.000 0.992 333 E CA 1.635 57.560 56.400 -0.792 0.000 0.804 333 E CB -0.320 28.877 29.700 -0.838 0.000 0.741 333 E HN 0.659 nan 8.360 nan 0.000 0.458 334 D N -1.072 119.101 120.400 -0.378 0.000 2.117 334 D HA -0.150 4.490 4.640 0.000 0.000 0.198 334 D C 1.865 178.026 176.300 -0.232 0.000 0.982 334 D CA 0.890 54.754 54.000 -0.227 0.000 0.828 334 D CB -0.130 40.584 40.800 -0.144 0.000 0.967 334 D HN 0.214 nan 8.370 nan 0.000 0.464 335 L N 0.760 121.817 121.223 -0.277 0.000 2.012 335 L HA -0.116 4.224 4.340 0.000 0.000 0.210 335 L C 1.945 178.637 176.870 -0.296 0.000 1.073 335 L CA 1.865 56.558 54.840 -0.245 0.000 0.748 335 L CB -0.505 41.403 42.059 -0.251 0.000 0.891 335 L HN -0.070 nan 8.230 nan 0.000 0.431 336 K N -1.430 118.695 120.400 -0.459 0.000 2.025 336 K HA -0.122 4.198 4.320 0.000 0.000 0.207 336 K C 1.626 178.054 176.600 -0.288 0.000 1.049 336 K CA 2.109 58.059 56.287 -0.562 0.000 0.933 336 K CB -0.292 31.665 32.500 -0.906 0.000 0.714 336 K HN 0.453 nan 8.250 nan 0.000 0.438 337 Y N -0.069 120.123 120.300 -0.181 0.000 2.507 337 Y HA 0.222 4.772 4.550 0.000 0.000 0.254 337 Y C 1.352 177.191 175.900 -0.100 0.000 1.171 337 Y CA -1.068 56.956 58.100 -0.127 0.000 1.238 337 Y CB 0.682 39.079 38.460 -0.104 0.000 1.148 337 Y HN 0.050 nan 8.280 nan 0.000 0.525 338 G N 0.174 108.973 108.800 -0.001 0.000 2.504 338 G HA2 -0.039 3.921 3.960 0.000 0.000 0.257 338 G HA3 -0.039 3.921 3.960 0.000 0.000 0.257 338 G C -1.095 173.798 174.900 -0.012 0.000 1.451 338 G CA -0.382 44.711 45.100 -0.012 0.000 1.059 338 G HN 0.131 nan 8.290 nan 0.000 0.550 339 D N -0.197 120.193 120.400 -0.017 0.000 2.342 339 D HA 0.112 4.752 4.640 0.000 0.000 0.260 339 D C 1.389 177.675 176.300 -0.023 0.000 1.278 339 D CA -0.225 53.767 54.000 -0.014 0.000 0.910 339 D CB 0.731 41.525 40.800 -0.010 0.000 1.079 339 D HN 0.081 nan 8.370 nan 0.000 0.496 340 Q N 1.993 121.780 119.800 -0.023 0.000 2.576 340 Q HA -0.094 4.246 4.340 0.000 0.000 0.218 340 Q C 1.408 177.396 176.000 -0.020 0.000 0.983 340 Q CA 0.555 56.340 55.803 -0.030 0.000 0.920 340 Q CB -0.332 28.390 28.738 -0.026 0.000 0.973 340 Q HN 0.595 nan 8.270 nan 0.000 0.528 341 S N -1.472 114.219 115.700 -0.015 0.000 2.517 341 S HA 0.117 4.587 4.470 0.000 0.000 0.214 341 S C 1.314 175.909 174.600 -0.009 0.000 0.991 341 S CA -0.196 57.999 58.200 -0.009 0.000 0.906 341 S CB 0.262 63.459 63.200 -0.006 0.000 0.789 341 S HN 0.212 nan 8.310 nan 0.000 0.513 342 K N 1.103 121.494 120.400 -0.014 0.000 2.374 342 K HA 0.312 4.632 4.320 0.000 0.000 0.196 342 K C 1.313 177.902 176.600 -0.018 0.000 1.023 342 K CA 0.141 56.420 56.287 -0.013 0.000 1.103 342 K CB 0.123 32.615 32.500 -0.014 0.000 0.848 342 K HN 0.138 nan 8.250 nan 0.000 0.528 343 V N 2.331 122.229 119.914 -0.026 0.000 2.278 343 V HA -0.377 3.743 4.120 0.000 0.000 0.251 343 V C 2.436 178.519 176.094 -0.018 0.000 1.062 343 V CA 2.004 64.283 62.300 -0.035 0.000 1.038 343 V CB -0.405 31.398 31.823 -0.034 0.000 0.646 343 V HN 0.391 nan 8.190 nan 0.000 0.447 344 K N -0.428 119.971 120.400 -0.003 0.000 2.009 344 K HA -0.236 4.084 4.320 0.000 0.000 0.210 344 K C 2.194 178.798 176.600 0.006 0.000 1.049 344 K CA 1.816 58.106 56.287 0.005 0.000 0.929 344 K CB -0.128 32.378 32.500 0.011 0.000 0.714 344 K HN 0.488 nan 8.250 nan 0.000 0.440 345 E N 1.281 121.484 120.200 0.005 0.000 2.023 345 E HA -0.197 4.153 4.350 0.000 0.000 0.196 345 E C 1.944 178.556 176.600 0.019 0.000 1.003 345 E CA 1.420 57.827 56.400 0.011 0.000 0.809 345 E CB -0.338 29.366 29.700 0.007 0.000 0.755 345 E HN 0.365 nan 8.360 nan 0.000 0.449 346 K N 0.781 121.186 120.400 0.009 0.000 2.074 346 K HA -0.122 4.198 4.320 0.000 0.000 0.209 346 K C 2.188 178.810 176.600 0.036 0.000 1.048 346 K CA 1.479 57.774 56.287 0.013 0.000 0.926 346 K CB -0.262 32.226 32.500 -0.020 0.000 0.713 346 K HN 0.127 nan 8.250 nan 0.000 0.444 347 A N 1.578 124.412 122.820 0.023 0.000 1.898 347 A HA -0.196 4.124 4.320 0.000 0.000 0.216 347 A C 1.930 179.576 177.584 0.104 0.000 1.181 347 A CA 1.429 53.494 52.037 0.048 0.000 0.620 347 A CB -0.335 18.670 19.000 0.009 0.000 0.819 347 A HN 0.305 nan 8.150 nan 0.000 0.442 348 E N -0.817 119.427 120.200 0.073 0.000 2.077 348 E HA -0.218 4.132 4.350 0.000 0.000 0.193 348 E C 2.075 178.762 176.600 0.145 0.000 0.989 348 E CA 1.249 57.705 56.400 0.094 0.000 0.800 348 E CB -0.082 29.643 29.700 0.043 0.000 0.746 348 E HN 0.642 nan 8.360 nan 0.000 0.452 349 E N 1.259 121.521 120.200 0.104 0.000 2.051 349 E HA -0.148 4.202 4.350 0.000 0.000 0.192 349 E C 1.852 178.534 176.600 0.137 0.000 0.991 349 E CA 1.017 57.472 56.400 0.091 0.000 0.799 349 E CB -0.225 29.513 29.700 0.063 0.000 0.748 349 E HN 0.229 nan 8.360 nan 0.000 0.449 350 I N -0.026 120.672 120.570 0.214 0.000 2.208 350 I HA -0.288 3.882 4.170 0.000 0.000 0.245 350 I C 2.191 178.537 176.117 0.382 0.000 1.097 350 I CA 1.476 63.011 61.300 0.392 0.000 1.363 350 I CB -0.401 37.803 38.000 0.340 0.000 1.051 350 I HN 0.225 nan 8.210 nan 0.000 0.413 351 Y N 1.891 122.300 120.300 0.183 0.000 2.145 351 Y HA -0.318 4.232 4.550 -0.000 0.000 0.286 351 Y C 2.617 178.558 175.900 0.068 0.000 1.145 351 Y CA 1.981 60.160 58.100 0.133 0.000 1.148 351 Y CB -0.232 38.269 38.460 0.069 0.000 0.981 351 Y HN -0.017 nan 8.280 nan 0.000 0.507 352 K N -0.444 119.988 120.400 0.053 0.000 2.097 352 K HA -0.184 4.136 4.320 0.000 0.000 0.206 352 K C 1.922 178.407 176.600 -0.193 0.000 1.049 352 K CA 1.620 57.862 56.287 -0.075 0.000 0.933 352 K CB -0.318 32.199 32.500 0.029 0.000 0.717 352 K HN 0.417 nan 8.250 nan 0.000 0.442 353 L N -0.366 120.743 121.223 -0.190 0.000 2.249 353 L HA 0.147 4.487 4.340 0.000 0.000 0.207 353 L C 1.133 177.713 176.870 -0.483 0.000 1.090 353 L CA 1.436 56.032 54.840 -0.406 0.000 0.802 353 L CB 0.085 41.776 42.059 -0.614 0.000 0.947 353 L HN 0.139 nan 8.230 nan 0.000 0.453 354 F N -2.546 117.410 119.950 0.009 0.000 2.740 354 F HA 0.235 4.762 4.527 -0.000 0.000 0.304 354 F C 1.659 177.462 175.800 0.005 0.000 1.098 354 F CA 0.089 58.112 58.000 0.038 0.000 1.258 354 F CB 0.171 39.248 39.000 0.129 0.000 1.061 354 F HN -0.168 nan 8.300 nan 0.000 0.598 355 L N -0.532 120.708 121.223 0.029 0.000 2.500 355 L HA 0.440 4.781 4.340 0.000 0.000 0.219 355 L C 1.315 177.977 176.870 -0.347 0.000 1.057 355 L CA -0.087 54.716 54.840 -0.062 0.000 0.854 355 L CB -0.486 41.555 42.059 -0.030 0.000 1.078 355 L HN -0.060 nan 8.230 nan 0.000 0.480 356 A N 1.351 123.663 122.820 -0.847 0.000 2.531 356 A HA 0.215 4.535 4.320 0.000 0.000 0.236 356 A C -2.217 174.870 177.584 -0.828 0.000 1.062 356 A CA -0.740 50.816 52.037 -0.802 0.000 0.760 356 A CB -0.742 17.842 19.000 -0.694 0.000 0.995 356 A HN -0.027 nan 8.150 nan 0.000 0.501 357 P HA 0.214 nan 4.420 nan 0.000 0.261 357 P C 0.970 177.551 177.300 -1.199 0.000 1.183 357 P CA 2.000 64.483 63.100 -1.029 0.000 0.761 357 P CB 0.479 31.942 31.700 -0.396 0.000 0.785 358 G N 2.387 110.029 108.800 -1.931 0.000 2.148 358 G HA2 -0.195 3.765 3.960 0.000 0.000 0.254 358 G HA3 -0.195 3.765 3.960 0.000 0.000 0.254 358 G C 0.491 175.057 174.900 -0.556 0.000 0.981 358 G CA -0.091 44.491 45.100 -0.863 0.000 0.670 358 G HN 0.830 nan 8.290 nan 0.000 0.528 359 A N 0.054 122.441 122.820 -0.721 0.000 2.520 359 A HA 0.502 4.822 4.320 0.000 0.000 0.235 359 A C 1.698 179.202 177.584 -0.134 0.000 1.065 359 A CA 0.998 52.818 52.037 -0.362 0.000 0.764 359 A CB 0.180 18.977 19.000 -0.340 0.000 1.002 359 A HN 0.471 nan 8.150 nan 0.000 0.502 360 R N 1.063 121.484 120.500 -0.132 0.000 2.139 360 R HA -0.140 4.200 4.340 0.000 0.000 0.243 360 R C 0.327 176.617 176.300 -0.018 0.000 1.145 360 R CA 1.594 57.650 56.100 -0.073 0.000 0.976 360 R CB -0.173 30.065 30.300 -0.103 0.000 0.866 360 R HN 0.724 nan 8.270 nan 0.000 0.449 361 R N -0.452 120.024 120.500 -0.041 0.000 2.776 361 R HA 0.068 4.408 4.340 0.000 0.000 0.391 361 R C -0.834 175.617 176.300 0.251 0.000 1.116 361 R CA -0.586 55.558 56.100 0.073 0.000 1.056 361 R CB 0.150 30.416 30.300 -0.057 0.000 1.369 361 R HN 0.021 nan 8.270 nan 0.000 0.590 362 W N 3.797 125.092 121.300 -0.009 0.000 2.443 362 W HA -0.031 4.629 4.660 -0.000 0.000 0.335 362 W C 0.486 177.005 176.519 -0.001 0.000 1.382 362 W CA -0.687 56.646 57.345 -0.020 0.000 1.305 362 W CB 0.018 29.448 29.460 -0.051 0.000 1.283 362 W HN 0.273 nan 8.180 nan 0.000 0.567 363 I N 3.353 123.973 120.570 0.082 0.000 2.677 363 I HA 0.308 4.478 4.170 0.000 0.000 0.305 363 I C 0.471 176.401 176.117 -0.311 0.000 0.988 363 I CA -0.833 60.387 61.300 -0.134 0.000 1.260 363 I CB 1.129 38.947 38.000 -0.303 0.000 1.410 363 I HN 0.315 nan 8.210 nan 0.000 0.523 364 N N 5.404 123.978 118.700 -0.211 0.000 2.868 364 N HA 0.378 5.118 4.740 0.000 0.000 0.252 364 N C -0.884 174.563 175.510 -0.106 0.000 1.130 364 N CA -0.405 52.524 53.050 -0.201 0.000 1.026 364 N CB -0.289 38.133 38.487 -0.107 0.000 1.335 364 N HN 0.695 nan 8.380 nan 0.000 0.516 365 I N -1.345 119.079 120.570 -0.243 0.000 2.846 365 I HA 0.581 4.751 4.170 0.000 0.000 0.307 365 I C 0.068 175.980 176.117 -0.341 0.000 1.053 365 I CA -1.146 59.907 61.300 -0.413 0.000 1.050 365 I CB 1.734 39.489 38.000 -0.407 0.000 1.239 365 I HN 0.076 nan 8.210 nan 0.000 0.439 366 D N 2.852 123.008 120.400 -0.406 0.000 2.377 366 D HA 0.079 4.719 4.640 0.000 0.000 0.245 366 D C 1.116 177.336 176.300 -0.133 0.000 1.196 366 D CA -0.148 53.736 54.000 -0.193 0.000 0.962 366 D CB 1.331 42.056 40.800 -0.124 0.000 1.127 366 D HN 0.804 nan 8.370 nan 0.000 0.471 367 G N 0.424 109.182 108.800 -0.070 0.000 2.446 367 G HA2 -0.309 3.651 3.960 0.000 0.000 0.217 367 G HA3 -0.309 3.651 3.960 0.000 0.000 0.217 367 G C 1.477 176.365 174.900 -0.019 0.000 1.168 367 G CA 0.789 45.871 45.100 -0.029 0.000 0.771 367 G HN 0.534 nan 8.290 nan 0.000 0.551 368 K N -0.187 120.200 120.400 -0.023 0.000 1.985 368 K HA -0.077 4.243 4.320 0.000 0.000 0.210 368 K C 2.804 179.397 176.600 -0.011 0.000 1.047 368 K CA 1.692 57.975 56.287 -0.007 0.000 0.932 368 K CB -0.655 31.844 32.500 -0.001 0.000 0.716 368 K HN 0.205 nan 8.250 nan 0.000 0.439 369 T N 1.747 116.274 114.554 -0.044 0.000 2.665 369 T HA -0.236 4.114 4.350 0.000 0.000 0.268 369 T C 1.808 176.497 174.700 -0.018 0.000 1.035 369 T CA 1.919 63.992 62.100 -0.045 0.000 1.151 369 T CB -0.228 68.554 68.868 -0.143 0.000 0.862 369 T HN 0.176 nan 8.240 nan 0.000 0.438 370 M N 1.766 121.347 119.600 -0.032 0.000 2.086 370 M HA -0.098 4.382 4.480 0.000 0.000 0.261 370 M C 1.646 177.979 176.300 0.055 0.000 1.067 370 M CA 1.633 56.945 55.300 0.021 0.000 1.116 370 M CB -0.679 31.939 32.600 0.029 0.000 1.348 370 M HN 0.019 nan 8.290 nan 0.000 0.407 371 D N 0.190 120.614 120.400 0.041 0.000 2.116 371 D HA -0.191 4.449 4.640 0.000 0.000 0.193 371 D C 2.128 178.456 176.300 0.047 0.000 0.998 371 D CA 2.060 56.087 54.000 0.046 0.000 0.836 371 D CB -0.471 40.349 40.800 0.033 0.000 0.951 371 D HN 0.483 nan 8.370 nan 0.000 0.449 372 I N 1.023 121.619 120.570 0.043 0.000 2.163 372 I HA -0.270 3.900 4.170 0.000 0.000 0.243 372 I C 2.408 178.564 176.117 0.064 0.000 1.085 372 I CA 1.193 62.524 61.300 0.052 0.000 1.347 372 I CB -0.484 37.547 38.000 0.051 0.000 1.044 372 I HN -0.004 nan 8.210 nan 0.000 0.408 373 T N 0.389 114.986 114.554 0.072 0.000 2.737 373 T HA -0.111 4.239 4.350 0.000 0.000 0.265 373 T C 2.015 176.769 174.700 0.090 0.000 1.038 373 T CA 1.187 63.342 62.100 0.091 0.000 1.144 373 T CB -0.329 68.610 68.868 0.119 0.000 0.866 373 T HN 0.103 nan 8.240 nan 0.000 0.434 374 V N 1.631 121.604 119.914 0.099 0.000 2.490 374 V HA -0.154 3.966 4.120 0.000 0.000 0.250 374 V C 2.497 178.590 176.094 -0.003 0.000 1.061 374 V CA 1.544 63.889 62.300 0.075 0.000 1.064 374 V CB -0.507 31.382 31.823 0.111 0.000 0.670 374 V HN 0.446 nan 8.190 nan 0.000 0.461 375 K N 0.228 120.636 120.400 0.013 0.000 2.031 375 K HA -0.101 4.219 4.320 0.000 0.000 0.205 375 K C 2.209 178.803 176.600 -0.011 0.000 1.049 375 K CA 1.495 57.776 56.287 -0.009 0.000 0.939 375 K CB -0.579 31.933 32.500 0.021 0.000 0.717 375 K HN 0.457 nan 8.250 nan 0.000 0.438 376 G N 1.647 110.474 108.800 0.044 0.000 2.442 376 G HA2 -0.238 3.722 3.960 0.000 0.000 0.219 376 G HA3 -0.238 3.722 3.960 0.000 0.000 0.219 376 G C 1.473 176.400 174.900 0.046 0.000 1.141 376 G CA 0.685 45.842 45.100 0.095 0.000 0.763 376 G HN 0.252 nan 8.290 nan 0.000 0.554 377 L N 0.099 121.317 121.223 -0.009 0.000 2.353 377 L HA -0.043 4.297 4.340 0.000 0.000 0.220 377 L C 2.655 179.453 176.870 -0.119 0.000 1.133 377 L CA 0.541 55.353 54.840 -0.046 0.000 0.798 377 L CB -0.138 41.894 42.059 -0.045 0.000 0.922 377 L HN 0.087 nan 8.230 nan 0.000 0.445 378 K N -0.574 119.701 120.400 -0.208 0.000 2.147 378 K HA -0.059 4.261 4.320 0.000 0.000 0.205 378 K C 0.305 176.594 176.600 -0.518 0.000 1.049 378 K CA 1.147 57.182 56.287 -0.419 0.000 0.936 378 K CB -0.190 31.959 32.500 -0.585 0.000 0.722 378 K HN 0.387 nan 8.250 nan 0.000 0.446 379 H N -0.101 118.991 119.070 0.037 0.000 2.488 379 H HA 0.314 4.870 4.556 0.000 0.000 0.237 379 H C -2.487 172.920 175.328 0.132 0.000 1.395 379 H CA -2.835 53.248 56.048 0.059 0.000 1.491 379 H CB 0.322 30.113 29.762 0.049 0.000 1.567 379 H HN -0.069 nan 8.280 nan 0.000 0.508 380 P HA -0.047 nan 4.420 nan 0.000 0.269 380 P C 0.208 177.633 177.300 0.207 0.000 1.200 380 P CA 0.896 64.060 63.100 0.106 0.000 0.779 380 P CB 0.625 32.347 31.700 0.037 0.000 0.841 381 H N -0.995 118.077 119.070 0.003 0.000 2.984 381 H HA 0.235 4.791 4.556 0.000 0.000 0.298 381 H C 0.495 175.775 175.328 -0.080 0.000 1.378 381 H CA -0.862 55.173 56.048 -0.021 0.000 1.241 381 H CB 0.248 30.020 29.762 0.016 0.000 1.894 381 H HN 0.274 nan 8.280 nan 0.000 0.511 382 R N -0.040 120.418 120.500 -0.069 0.000 2.191 382 R HA -0.225 4.115 4.340 0.000 0.000 0.248 382 R C 0.214 176.215 176.300 -0.498 0.000 1.127 382 R CA 2.743 58.634 56.100 -0.349 0.000 0.943 382 R CB -0.289 29.714 30.300 -0.496 0.000 0.891 382 R HN 0.532 nan 8.270 nan 0.000 0.439 383 Y N -1.046 119.233 120.300 -0.035 0.000 2.683 383 Y HA 0.121 4.671 4.550 0.000 0.000 0.297 383 Y C 1.228 176.995 175.900 -0.222 0.000 1.147 383 Y CA -0.361 57.688 58.100 -0.085 0.000 1.274 383 Y CB 0.535 39.023 38.460 0.046 0.000 1.143 383 Y HN -0.067 nan 8.280 nan 0.000 0.527 384 V N 0.270 119.874 119.914 -0.516 0.000 2.913 384 V HA -0.179 3.941 4.120 0.000 0.000 0.260 384 V C 1.282 177.288 176.094 -0.146 0.000 1.098 384 V CA 1.816 63.782 62.300 -0.555 0.000 1.121 384 V CB -0.164 31.223 31.823 -0.727 0.000 0.714 384 V HN 0.537 nan 8.190 nan 0.000 0.487 385 L N -0.671 120.490 121.223 -0.104 0.000 2.728 385 L HA 0.220 4.560 4.340 0.000 0.000 0.238 385 L C 1.623 178.507 176.870 0.023 0.000 1.143 385 L CA -0.068 54.765 54.840 -0.011 0.000 0.937 385 L CB -0.105 41.903 42.059 -0.085 0.000 1.225 385 L HN 0.213 nan 8.230 nan 0.000 0.507 386 D N 1.500 121.920 120.400 0.033 0.000 2.133 386 D HA -0.210 4.430 4.640 0.000 0.000 0.195 386 D C 2.254 178.604 176.300 0.083 0.000 0.997 386 D CA 1.659 55.689 54.000 0.051 0.000 0.840 386 D CB 0.169 41.008 40.800 0.064 0.000 0.947 386 D HN 0.334 nan 8.370 nan 0.000 0.452 387 A N 0.703 123.580 122.820 0.096 0.000 1.858 387 A HA -0.052 4.268 4.320 0.000 0.000 0.216 387 A C 2.297 179.979 177.584 0.163 0.000 1.190 387 A CA 2.423 54.528 52.037 0.112 0.000 0.617 387 A CB -0.962 18.092 19.000 0.090 0.000 0.827 387 A HN 0.244 nan 8.150 nan 0.000 0.443 388 A N -0.837 122.095 122.820 0.187 0.000 1.902 388 A HA -0.225 4.095 4.320 0.000 0.000 0.217 388 A C 2.230 180.072 177.584 0.430 0.000 1.181 388 A CA 1.887 54.082 52.037 0.264 0.000 0.623 388 A CB -0.642 18.553 19.000 0.325 0.000 0.818 388 A HN 0.687 nan 8.150 nan 0.000 0.443 389 Q N -0.697 119.325 119.800 0.370 0.000 2.124 389 Q HA -0.164 4.176 4.340 0.000 0.000 0.202 389 Q C 1.928 178.142 176.000 0.356 0.000 0.977 389 Q CA 2.117 58.112 55.803 0.320 0.000 0.850 389 Q CB -0.307 28.435 28.738 0.006 0.000 0.901 389 Q HN 0.594 nan 8.270 nan 0.000 0.429 390 T N -0.532 114.178 114.554 0.259 0.000 2.777 390 T HA -0.178 4.172 4.350 0.000 0.000 0.266 390 T C 1.410 176.290 174.700 0.300 0.000 1.040 390 T CA 1.541 63.788 62.100 0.244 0.000 1.141 390 T CB -0.453 68.506 68.868 0.151 0.000 0.868 390 T HN 0.526 nan 8.240 nan 0.000 0.444 391 H N 0.858 120.042 119.070 0.189 0.000 2.321 391 H HA -0.009 4.547 4.556 0.000 0.000 0.300 391 H C 1.999 177.424 175.328 0.163 0.000 1.087 391 H CA 1.401 57.534 56.048 0.142 0.000 1.319 391 H CB -0.227 29.589 29.762 0.091 0.000 1.379 391 H HN 0.128 nan 8.280 nan 0.000 0.501 392 I N 0.136 120.918 120.570 0.353 0.000 2.394 392 I HA -0.251 3.919 4.170 0.000 0.000 0.251 392 I C 2.020 178.300 176.117 0.271 0.000 1.136 392 I CA 1.151 62.626 61.300 0.293 0.000 1.425 392 I CB -1.294 36.954 38.000 0.413 0.000 1.079 392 I HN 0.397 nan 8.210 nan 0.000 0.425 393 Y N 1.448 121.889 120.300 0.236 0.000 2.114 393 Y HA -0.258 4.292 4.550 0.000 0.000 0.284 393 Y C 2.707 178.663 175.900 0.094 0.000 1.143 393 Y CA 1.831 60.058 58.100 0.212 0.000 1.135 393 Y CB -0.111 38.502 38.460 0.255 0.000 0.980 393 Y HN -0.030 nan 8.280 nan 0.000 0.499 394 M N -0.671 119.023 119.600 0.156 0.000 2.213 394 M HA -0.153 4.327 4.480 0.000 0.000 0.263 394 M C 2.186 178.381 176.300 -0.175 0.000 1.062 394 M CA 1.104 56.382 55.300 -0.037 0.000 1.105 394 M CB -1.276 31.321 32.600 -0.004 0.000 1.385 394 M HN 0.462 nan 8.290 nan 0.000 0.417 395 L N 0.621 121.751 121.223 -0.156 0.000 2.012 395 L HA -0.168 4.172 4.340 0.000 0.000 0.210 395 L C 2.265 179.038 176.870 -0.161 0.000 1.073 395 L CA 1.898 56.646 54.840 -0.153 0.000 0.748 395 L CB -0.538 41.467 42.059 -0.090 0.000 0.891 395 L HN 0.235 nan 8.230 nan 0.000 0.431 396 M N -1.014 118.473 119.600 -0.189 0.000 2.132 396 M HA -0.207 4.273 4.480 0.000 0.000 0.263 396 M C 2.328 178.234 176.300 -0.657 0.000 1.065 396 M CA 1.763 56.918 55.300 -0.243 0.000 1.122 396 M CB -0.422 32.141 32.600 -0.062 0.000 1.365 396 M HN 0.221 nan 8.290 nan 0.000 0.411 397 K N 0.710 120.474 120.400 -1.060 0.000 2.009 397 K HA -0.177 4.143 4.320 0.000 0.000 0.210 397 K C 1.945 178.271 176.600 -0.457 0.000 1.049 397 K CA 1.341 56.917 56.287 -1.186 0.000 0.929 397 K CB 0.127 32.144 32.500 -0.805 0.000 0.714 397 K HN 0.100 nan 8.250 nan 0.000 0.440 398 K N 0.252 120.479 120.400 -0.289 0.000 2.167 398 K HA -0.097 4.223 4.320 0.000 0.000 0.203 398 K C 1.576 178.116 176.600 -0.101 0.000 1.052 398 K CA 1.451 57.649 56.287 -0.148 0.000 0.956 398 K CB -0.077 32.353 32.500 -0.117 0.000 0.735 398 K HN 0.332 nan 8.250 nan 0.000 0.451 399 D N -0.100 120.241 120.400 -0.098 0.000 2.805 399 D HA 0.036 4.676 4.640 0.000 0.000 0.271 399 D C 1.710 178.034 176.300 0.040 0.000 1.166 399 D CA 0.805 54.787 54.000 -0.030 0.000 1.004 399 D CB 0.166 40.949 40.800 -0.028 0.000 1.136 399 D HN -0.141 nan 8.370 nan 0.000 0.444 400 S N -0.636 115.116 115.700 0.086 0.000 2.368 400 S HA -0.135 4.335 4.470 0.000 0.000 0.225 400 S C 1.780 176.631 174.600 0.419 0.000 1.030 400 S CA 0.901 59.281 58.200 0.300 0.000 0.999 400 S CB -0.606 62.766 63.200 0.287 0.000 0.844 400 S HN 0.382 nan 8.310 nan 0.000 0.459 401 Y N 2.813 123.126 120.300 0.022 0.000 2.128 401 Y HA -0.218 4.332 4.550 0.000 0.000 0.284 401 Y C 2.469 178.324 175.900 -0.075 0.000 1.154 401 Y CA 0.950 58.962 58.100 -0.146 0.000 1.149 401 Y CB -1.083 37.007 38.460 -0.617 0.000 0.976 401 Y HN 0.197 nan 8.280 nan 0.000 0.505 402 A N 0.620 123.315 122.820 -0.208 0.000 1.883 402 A HA -0.234 4.086 4.320 0.000 0.000 0.217 402 A C 2.381 179.835 177.584 -0.218 0.000 1.186 402 A CA 2.082 53.946 52.037 -0.288 0.000 0.624 402 A CB -0.686 18.230 19.000 -0.140 0.000 0.822 402 A HN 0.554 nan 8.150 nan 0.000 0.444 403 R N -2.394 118.071 120.500 -0.058 0.000 2.115 403 R HA -0.107 4.233 4.340 0.000 0.000 0.230 403 R C 2.128 178.264 176.300 -0.274 0.000 1.111 403 R CA 1.370 57.465 56.100 -0.008 0.000 0.976 403 R CB -0.478 29.986 30.300 0.273 0.000 0.870 403 R HN 0.716 nan 8.270 nan 0.000 0.445 404 Y N 1.868 121.787 120.300 -0.635 0.000 2.128 404 Y HA -0.208 4.342 4.550 0.000 0.000 0.284 404 Y C 1.850 177.399 175.900 -0.586 0.000 1.154 404 Y CA 1.477 58.946 58.100 -1.052 0.000 1.149 404 Y CB -0.456 37.706 38.460 -0.497 0.000 0.976 404 Y HN -0.062 nan 8.280 nan 0.000 0.505 405 L N 0.104 120.877 121.223 -0.749 0.000 2.261 405 L HA -0.219 4.122 4.340 0.000 0.000 0.216 405 L C 1.900 178.548 176.870 -0.369 0.000 1.114 405 L CA 1.629 55.975 54.840 -0.823 0.000 0.777 405 L CB -0.478 41.155 42.059 -0.710 0.000 0.910 405 L HN 0.228 nan 8.230 nan 0.000 0.440 406 K N -0.458 119.773 120.400 -0.282 0.000 2.374 406 K HA 0.081 4.401 4.320 0.000 0.000 0.196 406 K C 0.949 177.500 176.600 -0.082 0.000 1.023 406 K CA -0.066 56.145 56.287 -0.126 0.000 1.103 406 K CB 0.439 32.885 32.500 -0.090 0.000 0.848 406 K HN 0.264 nan 8.250 nan 0.000 0.528 407 S N 0.732 116.342 115.700 -0.151 0.000 2.632 407 S HA 0.187 4.657 4.470 0.000 0.000 0.267 407 S C -2.043 172.562 174.600 0.009 0.000 1.276 407 S CA -1.201 56.977 58.200 -0.037 0.000 0.998 407 S CB 1.232 64.401 63.200 -0.053 0.000 0.953 407 S HN -0.219 nan 8.310 nan 0.000 0.547 408 P HA 0.023 nan 4.420 nan 0.000 0.218 408 P C 1.336 178.679 177.300 0.073 0.000 1.149 408 P CA 0.829 63.964 63.100 0.058 0.000 0.817 408 P CB -0.081 31.663 31.700 0.074 0.000 0.785 409 I N -2.020 118.632 120.570 0.137 0.000 2.163 409 I HA -0.298 3.872 4.170 0.000 0.000 0.243 409 I C 2.401 178.618 176.117 0.167 0.000 1.085 409 I CA 1.702 63.126 61.300 0.207 0.000 1.347 409 I CB -0.678 37.545 38.000 0.371 0.000 1.044 409 I HN -0.045 nan 8.210 nan 0.000 0.408 410 Y N 1.886 122.108 120.300 -0.130 0.000 2.263 410 Y HA -0.172 4.378 4.550 0.000 0.000 0.292 410 Y C 2.412 178.253 175.900 -0.099 0.000 1.130 410 Y CA 1.443 59.403 58.100 -0.233 0.000 1.179 410 Y CB -0.203 37.807 38.460 -0.750 0.000 0.998 410 Y HN -0.026 nan 8.280 nan 0.000 0.532 411 K N 0.101 120.400 120.400 -0.170 0.000 2.147 411 K HA -0.226 4.095 4.320 0.000 0.000 0.205 411 K C 2.099 178.594 176.600 -0.176 0.000 1.049 411 K CA 1.684 57.847 56.287 -0.207 0.000 0.936 411 K CB -0.155 32.297 32.500 -0.079 0.000 0.722 411 K HN 0.446 nan 8.250 nan 0.000 0.446 412 E N 0.337 120.486 120.200 -0.085 0.000 2.107 412 E HA -0.137 4.213 4.350 0.000 0.000 0.191 412 E C 1.948 178.514 176.600 -0.057 0.000 0.982 412 E CA 0.678 57.054 56.400 -0.040 0.000 0.809 412 E CB 0.193 29.909 29.700 0.027 0.000 0.756 412 E HN 0.121 nan 8.360 nan 0.000 0.459 413 M N 0.392 119.956 119.600 -0.059 0.000 2.159 413 M HA -0.149 4.331 4.480 0.000 0.000 0.263 413 M C 2.278 178.465 176.300 -0.188 0.000 1.063 413 M CA 1.219 56.496 55.300 -0.039 0.000 1.110 413 M CB -0.696 31.976 32.600 0.119 0.000 1.374 413 M HN 0.244 nan 8.290 nan 0.000 0.411 414 L N -0.624 120.396 121.223 -0.338 0.000 2.093 414 L HA -0.153 4.187 4.340 0.000 0.000 0.208 414 L C 2.691 179.446 176.870 -0.191 0.000 1.085 414 L CA 1.043 55.685 54.840 -0.329 0.000 0.755 414 L CB -0.833 40.983 42.059 -0.405 0.000 0.904 414 L HN 0.248 nan 8.230 nan 0.000 0.435 415 A N 0.248 122.980 122.820 -0.146 0.000 1.835 415 A HA -0.215 4.105 4.320 0.000 0.000 0.215 415 A C 2.140 179.682 177.584 -0.070 0.000 1.199 415 A CA 1.678 53.660 52.037 -0.091 0.000 0.615 415 A CB -0.436 18.525 19.000 -0.065 0.000 0.838 415 A HN 0.177 nan 8.150 nan 0.000 0.444 416 K N 0.675 121.044 120.400 -0.052 0.000 2.519 416 K HA 0.200 4.520 4.320 0.000 0.000 0.196 416 K C 0.766 177.339 176.600 -0.045 0.000 1.041 416 K CA 0.547 56.815 56.287 -0.031 0.000 0.954 416 K CB -0.929 31.570 32.500 -0.002 0.000 0.774 416 K HN 0.486 nan 8.250 nan 0.000 0.480 417 A N 1.412 124.183 122.820 -0.081 0.000 2.548 417 A HA 0.038 4.358 4.320 0.000 0.000 0.247 417 A C 0.539 178.078 177.584 -0.074 0.000 1.067 417 A CA -0.194 51.783 52.037 -0.100 0.000 0.757 417 A CB -0.447 18.460 19.000 -0.155 0.000 0.996 417 A HN 0.420 nan 8.150 nan 0.000 0.504 418 I N 0.000 120.534 120.570 -0.059 0.000 2.984 418 I HA 0.000 4.170 4.170 0.000 0.000 0.288 418 I CA 0.000 61.274 61.300 -0.044 0.000 1.566 418 I CB 0.000 37.982 38.000 -0.031 0.000 1.214 418 I HN 0.000 nan 8.210 nan 0.000 0.494