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 1k9j_1_B DATA FIRST_RESID 267 DATA SEQUENCE HcPKDWTFFQ GNcYFMSNSQ RNWHDSVTAc QEVRAQLVVI KTAEEQNFLQ DATA SEQUENCE LQTSRSNRFS WMGLSDLNQE GTWQWVDGSP LSPSFQRYWN SGEPNNSGNE DATA SEQUENCE DcAEFSGSGW NDNRcDVDNY WIcKKPAA 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 267 H HA 0.000 nan 4.556 nan 0.000 0.296 267 H C 0.000 175.345 175.328 0.028 0.000 0.993 267 H CA 0.000 55.997 56.048 -0.085 0.000 1.023 267 H CB 0.000 29.718 29.762 -0.073 0.000 1.292 268 c N 5.701 124.016 118.600 -0.476 0.000 2.707 268 c HA 0.609 5.181 4.570 0.002 0.000 0.313 268 c C -2.021 171.792 174.090 -0.462 0.000 1.209 268 c CA -1.265 54.868 56.329 -0.327 0.000 1.635 268 c CB 1.786 44.355 42.510 0.098 0.000 2.206 268 c HN 0.739 nan 8.230 nan 0.000 0.485 269 P HA 0.120 nan 4.420 nan 0.000 0.271 269 P C -0.628 176.718 177.300 0.077 0.000 1.233 269 P CA -0.315 62.646 63.100 -0.232 0.000 0.789 269 P CB 0.452 31.877 31.700 -0.458 0.000 0.951 270 K N 1.614 122.094 120.400 0.133 0.000 2.436 270 K HA -0.064 4.257 4.320 0.002 0.000 0.275 270 K C -0.029 176.780 176.600 0.347 0.000 0.999 270 K CA 0.458 56.863 56.287 0.196 0.000 0.980 270 K CB -0.165 32.423 32.500 0.147 0.000 0.919 270 K HN 0.500 nan 8.250 nan 0.000 0.484 271 D N 1.243 121.811 120.400 0.280 0.000 2.876 271 D HA -0.179 4.462 4.640 0.002 0.000 0.196 271 D C -1.044 175.417 176.300 0.267 0.000 1.014 271 D CA 1.185 55.331 54.000 0.245 0.000 1.012 271 D CB -1.083 39.873 40.800 0.259 0.000 1.080 271 D HN 0.448 nan 8.370 nan 0.000 0.438 272 W N 0.833 122.233 121.300 0.167 0.000 2.570 272 W HA 0.512 5.173 4.660 0.002 0.000 0.337 272 W C 0.468 177.097 176.519 0.183 0.000 1.067 272 W CA -0.220 57.248 57.345 0.206 0.000 1.229 272 W CB 1.166 30.733 29.460 0.178 0.000 1.355 272 W HN -0.369 nan 8.180 nan 0.000 0.555 273 T N 3.341 118.159 114.554 0.439 0.000 2.795 273 T HA 0.345 4.697 4.350 0.002 0.000 0.282 273 T C -1.142 173.859 174.700 0.501 0.000 0.980 273 T CA -0.422 61.921 62.100 0.404 0.000 1.012 273 T CB 0.462 69.538 68.868 0.346 0.000 0.936 273 T HN 0.167 nan 8.240 nan 0.000 0.457 274 F N 4.316 124.435 119.950 0.281 0.000 2.404 274 F HA 0.670 5.198 4.527 0.002 0.000 0.345 274 F C -1.042 174.890 175.800 0.221 0.000 1.110 274 F CA -1.357 56.784 58.000 0.236 0.000 1.130 274 F CB 0.483 39.561 39.000 0.129 0.000 1.129 274 F HN 0.525 nan 8.300 nan 0.000 0.500 275 F N 6.007 125.457 119.950 -0.833 0.000 2.722 275 F HA 0.255 4.783 4.527 0.002 0.000 0.336 275 F C -0.394 174.935 175.800 -0.785 0.000 1.216 275 F CA -0.640 56.853 58.000 -0.846 0.000 1.065 275 F CB 1.062 39.329 39.000 -1.221 0.000 1.325 275 F HN 0.661 nan 8.300 nan 0.000 0.524 276 Q N 4.780 123.770 119.800 -1.351 0.000 2.439 276 Q HA -0.205 4.137 4.340 0.002 0.000 0.325 276 Q C 1.108 176.794 176.000 -0.523 0.000 1.372 276 Q CA 1.376 56.653 55.803 -0.877 0.000 0.909 276 Q CB -1.228 26.930 28.738 -0.967 0.000 1.167 276 Q HN 1.580 nan 8.270 nan 0.000 0.418 277 G N -0.965 107.485 108.800 -0.583 0.000 2.179 277 G HA2 -0.292 3.669 3.960 0.002 0.000 0.260 277 G HA3 -0.292 3.669 3.960 0.002 0.000 0.260 277 G C -0.007 174.809 174.900 -0.140 0.000 0.977 277 G CA 0.286 45.293 45.100 -0.155 0.000 0.641 277 G HN 0.451 nan 8.290 nan 0.000 0.533 278 N N -0.869 117.659 118.700 -0.288 0.000 2.381 278 N HA 0.629 5.370 4.740 0.002 0.000 0.294 278 N C -0.703 174.746 175.510 -0.103 0.000 1.216 278 N CA 0.042 52.996 53.050 -0.159 0.000 0.803 278 N CB 1.860 40.230 38.487 -0.195 0.000 1.372 278 N HN 0.153 nan 8.380 nan 0.000 0.500 279 c N 1.489 120.030 118.600 -0.099 0.000 2.382 279 c HA 0.571 5.142 4.570 0.002 0.000 0.327 279 c C -0.829 173.339 174.090 0.131 0.000 1.250 279 c CA -0.695 55.743 56.329 0.183 0.000 1.707 279 c CB -0.882 41.758 42.510 0.216 0.000 2.272 279 c HN 0.556 nan 8.230 nan 0.000 0.506 280 Y N 1.270 121.842 120.300 0.452 0.000 2.376 280 Y HA 0.557 5.109 4.550 0.002 0.000 0.340 280 Y C -0.317 175.634 175.900 0.085 0.000 0.965 280 Y CA -0.901 57.382 58.100 0.305 0.000 1.078 280 Y CB 1.088 39.684 38.460 0.227 0.000 1.193 280 Y HN 0.650 nan 8.280 nan 0.000 0.452 281 F N 4.479 124.231 119.950 -0.331 0.000 2.388 281 F HA 0.610 5.138 4.527 0.002 0.000 0.358 281 F C -1.097 174.431 175.800 -0.453 0.000 1.122 281 F CA -1.334 56.164 58.000 -0.837 0.000 1.056 281 F CB 0.771 38.785 39.000 -1.643 0.000 1.155 281 F HN 0.392 nan 8.300 nan 0.000 0.461 282 M N 5.884 124.900 119.600 -0.974 0.000 2.069 282 M HA 0.245 4.726 4.480 0.002 0.000 0.349 282 M C 0.145 175.720 176.300 -1.208 0.000 1.194 282 M CA -0.295 54.513 55.300 -0.821 0.000 1.081 282 M CB 0.851 33.119 32.600 -0.553 0.000 1.500 282 M HN 0.611 nan 8.290 nan 0.000 0.438 283 S N 1.761 116.739 115.700 -1.203 0.000 2.576 283 S HA 0.133 4.604 4.470 0.002 0.000 0.272 283 S C 0.625 174.873 174.600 -0.587 0.000 1.352 283 S CA -0.309 57.183 58.200 -1.181 0.000 1.021 283 S CB 0.436 62.419 63.200 -2.028 0.000 0.887 283 S HN 0.724 nan 8.310 nan 0.000 0.542 284 N N 0.056 118.535 118.700 -0.369 0.000 2.235 284 N HA 0.219 4.961 4.740 0.002 0.000 0.231 284 N C -0.680 174.851 175.510 0.034 0.000 1.177 284 N CA 0.112 53.108 53.050 -0.090 0.000 0.874 284 N CB 0.466 38.885 38.487 -0.112 0.000 1.097 284 N HN 0.787 nan 8.380 nan 0.000 0.518 285 S N -1.636 113.996 115.700 -0.112 0.000 2.671 285 S HA 0.535 5.006 4.470 0.002 0.000 0.277 285 S C -1.179 173.247 174.600 -0.291 0.000 1.165 285 S CA -0.901 57.208 58.200 -0.152 0.000 0.822 285 S CB 1.982 65.210 63.200 0.047 0.000 1.150 285 S HN 0.079 nan 8.310 nan 0.000 0.479 286 Q N 0.041 119.726 119.800 -0.192 0.000 2.342 286 Q HA 0.730 5.071 4.340 0.002 0.000 0.267 286 Q C -0.716 175.403 176.000 0.198 0.000 1.038 286 Q CA -0.870 54.894 55.803 -0.065 0.000 0.832 286 Q CB 2.217 30.774 28.738 -0.301 0.000 1.323 286 Q HN 0.601 nan 8.270 nan 0.000 0.448 287 R N 0.596 121.276 120.500 0.300 0.000 2.766 287 R HA 0.272 4.614 4.340 0.002 0.000 0.270 287 R C -1.021 175.476 176.300 0.329 0.000 1.035 287 R CA -1.036 55.181 56.100 0.195 0.000 0.911 287 R CB 1.019 31.315 30.300 -0.007 0.000 1.243 287 R HN 0.801 nan 8.270 nan 0.000 0.460 288 N N -0.790 118.049 118.700 0.232 0.000 2.354 288 N HA -0.043 4.698 4.740 0.002 0.000 0.246 288 N C 0.615 176.147 175.510 0.036 0.000 1.285 288 N CA -0.460 52.768 53.050 0.297 0.000 0.925 288 N CB 0.509 39.118 38.487 0.203 0.000 1.174 288 N HN 0.673 nan 8.380 nan 0.000 0.478 289 W N 0.234 121.162 121.300 -0.621 0.000 2.318 289 W HA -0.218 4.444 4.660 0.003 0.000 0.313 289 W C 1.932 178.072 176.519 -0.632 0.000 1.221 289 W CA 1.858 58.514 57.345 -1.149 0.000 1.266 289 W CB -0.276 28.251 29.460 -1.555 0.000 1.150 289 W HN 0.590 nan 8.180 nan 0.000 0.496 290 H N -0.482 118.529 119.070 -0.099 0.000 2.319 290 H HA -0.157 4.400 4.556 0.002 0.000 0.299 290 H C 1.682 176.821 175.328 -0.315 0.000 1.092 290 H CA 1.994 57.939 56.048 -0.171 0.000 1.302 290 H CB -0.911 28.842 29.762 -0.014 0.000 1.373 290 H HN 0.132 nan 8.280 nan 0.000 0.497 291 D N 0.178 120.499 120.400 -0.131 0.000 2.264 291 D HA -0.069 4.573 4.640 0.002 0.000 0.208 291 D C 2.167 178.190 176.300 -0.462 0.000 0.966 291 D CA 0.612 54.476 54.000 -0.227 0.000 0.864 291 D CB -0.112 40.594 40.800 -0.157 0.000 0.933 291 D HN 0.185 nan 8.370 nan 0.000 0.499 292 S N -0.331 115.013 115.700 -0.593 0.000 2.387 292 S HA -0.060 4.411 4.470 0.002 0.000 0.226 292 S C 2.290 176.476 174.600 -0.691 0.000 1.026 292 S CA 0.253 57.923 58.200 -0.883 0.000 0.972 292 S CB 0.007 62.851 63.200 -0.592 0.000 0.814 292 S HN 0.089 nan 8.310 nan 0.000 0.477 293 V N 1.892 121.393 119.914 -0.688 0.000 2.343 293 V HA -0.192 3.929 4.120 0.002 0.000 0.247 293 V C 2.521 178.421 176.094 -0.322 0.000 1.051 293 V CA 2.100 64.069 62.300 -0.551 0.000 1.036 293 V CB -1.262 30.150 31.823 -0.685 0.000 0.654 293 V HN 0.498 nan 8.190 nan 0.000 0.451 294 T N 0.312 114.688 114.554 -0.296 0.000 2.708 294 T HA -0.154 4.198 4.350 0.002 0.000 0.266 294 T C 2.082 176.680 174.700 -0.170 0.000 1.037 294 T CA 1.603 63.590 62.100 -0.188 0.000 1.146 294 T CB -0.462 68.312 68.868 -0.157 0.000 0.865 294 T HN 0.573 nan 8.240 nan 0.000 0.435 295 A N 0.610 123.270 122.820 -0.266 0.000 1.908 295 A HA -0.163 4.158 4.320 0.002 0.000 0.218 295 A C 2.692 180.259 177.584 -0.027 0.000 1.181 295 A CA 1.712 53.639 52.037 -0.184 0.000 0.627 295 A CB -1.336 17.402 19.000 -0.436 0.000 0.818 295 A HN 0.647 nan 8.150 nan 0.000 0.445 296 c N -1.051 117.526 118.600 -0.039 0.000 2.440 296 c HA -0.088 4.484 4.570 0.002 0.000 0.278 296 c C 2.848 176.976 174.090 0.063 0.000 1.295 296 c CA 1.084 57.470 56.329 0.096 0.000 1.738 296 c CB -1.396 41.182 42.510 0.114 0.000 1.987 296 c HN 0.685 nan 8.230 nan 0.000 0.492 297 Q N 0.541 120.340 119.800 -0.002 0.000 2.167 297 Q HA -0.178 4.163 4.340 0.002 0.000 0.202 297 Q C 1.984 177.988 176.000 0.006 0.000 0.970 297 Q CA 1.208 57.011 55.803 -0.000 0.000 0.855 297 Q CB -0.176 28.546 28.738 -0.027 0.000 0.911 297 Q HN 0.702 nan 8.270 nan 0.000 0.438 298 E N 0.181 120.382 120.200 0.002 0.000 2.118 298 E HA -0.147 4.205 4.350 0.002 0.000 0.195 298 E C 1.371 177.984 176.600 0.022 0.000 0.992 298 E CA 1.486 57.890 56.400 0.007 0.000 0.804 298 E CB 0.113 29.817 29.700 0.005 0.000 0.741 298 E HN 0.283 nan 8.360 nan 0.000 0.458 299 V N -1.541 118.404 119.914 0.051 0.000 3.189 299 V HA 0.302 4.423 4.120 0.002 0.000 0.366 299 V C -0.104 176.023 176.094 0.056 0.000 1.313 299 V CA -0.388 61.955 62.300 0.072 0.000 1.302 299 V CB -0.731 31.188 31.823 0.160 0.000 1.260 299 V HN 0.181 nan 8.190 nan 0.000 0.484 300 R N -0.487 120.029 120.500 0.026 0.000 3.516 300 R HA -0.161 4.181 4.340 0.002 0.000 0.271 300 R C 0.380 176.694 176.300 0.023 0.000 1.098 300 R CA 0.985 57.086 56.100 0.002 0.000 0.732 300 R CB -2.108 28.167 30.300 -0.043 0.000 1.152 300 R HN 1.047 nan 8.270 nan 0.000 0.455 301 A N -0.113 122.761 122.820 0.090 0.000 2.539 301 A HA 0.799 5.121 4.320 0.002 0.000 0.272 301 A C -1.025 176.623 177.584 0.107 0.000 1.286 301 A CA -0.404 51.715 52.037 0.137 0.000 0.792 301 A CB 1.516 20.719 19.000 0.337 0.000 1.355 301 A HN 0.170 nan 8.150 nan 0.000 0.472 302 Q N -0.098 119.778 119.800 0.127 0.000 2.345 302 Q HA 0.517 4.858 4.340 0.002 0.000 0.275 302 Q C -1.724 174.356 176.000 0.134 0.000 1.063 302 Q CA -0.634 55.226 55.803 0.095 0.000 0.819 302 Q CB 1.689 30.473 28.738 0.077 0.000 1.356 302 Q HN 0.773 nan 8.270 nan 0.000 0.418 303 L N 3.954 125.231 121.223 0.090 0.000 2.584 303 L HA 0.046 4.388 4.340 0.002 0.000 0.272 303 L C 0.263 177.269 176.870 0.226 0.000 1.195 303 L CA 0.093 55.015 54.840 0.137 0.000 0.920 303 L CB 0.740 42.772 42.059 -0.045 0.000 1.173 303 L HN 0.651 nan 8.230 nan 0.000 0.489 304 V N 6.967 127.060 119.914 0.297 0.000 2.717 304 V HA -0.131 3.990 4.120 0.002 0.000 0.302 304 V C 0.140 176.428 176.094 0.323 0.000 1.097 304 V CA 0.355 62.844 62.300 0.316 0.000 1.262 304 V CB 0.718 32.791 31.823 0.418 0.000 0.846 304 V HN 0.427 nan 8.190 nan 0.000 0.485 305 V N 9.167 129.165 119.914 0.141 0.000 2.328 305 V HA 0.391 4.512 4.120 0.002 0.000 0.278 305 V C 0.317 176.169 176.094 -0.403 0.000 1.021 305 V CA -0.475 61.703 62.300 -0.202 0.000 0.838 305 V CB 1.453 33.179 31.823 -0.161 0.000 0.999 305 V HN 0.719 nan 8.190 nan 0.000 0.447 306 I N 6.139 126.280 120.570 -0.715 0.000 2.452 306 I HA 0.245 4.416 4.170 0.002 0.000 0.287 306 I C 1.115 177.183 176.117 -0.082 0.000 1.079 306 I CA -0.156 61.040 61.300 -0.172 0.000 1.387 306 I CB 0.795 38.877 38.000 0.137 0.000 1.404 306 I HN 0.549 nan 8.210 nan 0.000 0.522 307 K N 3.627 124.066 120.400 0.065 0.000 2.335 307 K HA 0.152 4.474 4.320 0.002 0.000 0.195 307 K C 0.621 177.396 176.600 0.291 0.000 1.058 307 K CA 0.548 56.894 56.287 0.099 0.000 0.988 307 K CB 0.408 32.923 32.500 0.026 0.000 0.880 307 K HN 0.779 nan 8.250 nan 0.000 0.513 308 T N -3.907 110.844 114.554 0.329 0.000 2.883 308 T HA 0.613 4.965 4.350 0.002 0.000 0.296 308 T C 0.993 175.840 174.700 0.245 0.000 1.117 308 T CA -0.336 61.966 62.100 0.336 0.000 1.006 308 T CB 2.050 71.038 68.868 0.201 0.000 1.191 308 T HN -0.091 nan 8.240 nan 0.000 0.508 309 A N 0.549 123.511 122.820 0.237 0.000 1.972 309 A HA -0.007 4.314 4.320 0.002 0.000 0.219 309 A C 1.935 179.557 177.584 0.063 0.000 1.169 309 A CA 1.716 53.822 52.037 0.115 0.000 0.635 309 A CB -1.010 18.119 19.000 0.215 0.000 0.810 309 A HN 0.906 nan 8.150 nan 0.000 0.446 310 E N -0.089 120.190 120.200 0.132 0.000 2.077 310 E HA -0.173 4.178 4.350 0.002 0.000 0.193 310 E C 1.904 178.628 176.600 0.207 0.000 0.989 310 E CA 1.388 57.894 56.400 0.178 0.000 0.800 310 E CB -0.264 29.561 29.700 0.208 0.000 0.746 310 E HN 0.813 nan 8.360 nan 0.000 0.452 311 E N 0.236 120.565 120.200 0.214 0.000 2.072 311 E HA -0.280 4.071 4.350 0.002 0.000 0.191 311 E C 2.069 178.671 176.600 0.003 0.000 0.985 311 E CA 1.180 57.678 56.400 0.163 0.000 0.801 311 E CB 0.059 29.900 29.700 0.234 0.000 0.750 311 E HN 0.104 nan 8.360 nan 0.000 0.452 312 Q N 1.269 121.031 119.800 -0.062 0.000 2.030 312 Q HA -0.204 4.138 4.340 0.002 0.000 0.204 312 Q C 1.702 177.594 176.000 -0.181 0.000 0.986 312 Q CA 2.283 57.979 55.803 -0.179 0.000 0.843 312 Q CB -0.446 27.893 28.738 -0.665 0.000 0.904 312 Q HN 0.261 nan 8.270 nan 0.000 0.420 313 N N -0.221 118.387 118.700 -0.154 0.000 2.104 313 N HA -0.171 4.571 4.740 0.002 0.000 0.190 313 N C 1.626 177.039 175.510 -0.163 0.000 1.024 313 N CA 1.512 54.495 53.050 -0.113 0.000 0.853 313 N CB -0.659 37.812 38.487 -0.026 0.000 1.008 313 N HN 0.409 nan 8.380 nan 0.000 0.424 314 F N 1.851 121.571 119.950 -0.382 0.000 2.075 314 F HA -0.094 4.434 4.527 0.002 0.000 0.297 314 F C 2.153 177.602 175.800 -0.586 0.000 1.113 314 F CA 1.157 58.785 58.000 -0.620 0.000 1.218 314 F CB -0.320 37.883 39.000 -1.329 0.000 0.984 314 F HN -0.096 nan 8.300 nan 0.000 0.472 315 L N 0.010 120.820 121.223 -0.688 0.000 2.017 315 L HA -0.227 4.115 4.340 0.002 0.000 0.208 315 L C 2.565 178.922 176.870 -0.854 0.000 1.073 315 L CA 1.564 55.879 54.840 -0.875 0.000 0.745 315 L CB -0.979 40.700 42.059 -0.633 0.000 0.894 315 L HN 0.234 nan 8.230 nan 0.000 0.432 316 Q N 0.424 119.927 119.800 -0.495 0.000 2.096 316 Q HA -0.216 4.126 4.340 0.002 0.000 0.204 316 Q C 2.174 177.989 176.000 -0.310 0.000 0.982 316 Q CA 1.701 57.343 55.803 -0.269 0.000 0.850 316 Q CB -0.362 28.342 28.738 -0.057 0.000 0.901 316 Q HN 0.453 nan 8.270 nan 0.000 0.422 317 L N -0.319 120.687 121.223 -0.361 0.000 2.017 317 L HA -0.248 4.094 4.340 0.002 0.000 0.208 317 L C 2.159 178.789 176.870 -0.399 0.000 1.073 317 L CA 1.364 56.009 54.840 -0.325 0.000 0.745 317 L CB -0.303 41.572 42.059 -0.307 0.000 0.894 317 L HN 0.339 nan 8.230 nan 0.000 0.432 318 Q N -0.885 118.554 119.800 -0.602 0.000 2.096 318 Q HA -0.186 4.155 4.340 0.002 0.000 0.204 318 Q C 2.065 177.789 176.000 -0.460 0.000 0.982 318 Q CA 2.148 57.601 55.803 -0.583 0.000 0.850 318 Q CB -0.984 27.270 28.738 -0.808 0.000 0.901 318 Q HN 0.477 nan 8.270 nan 0.000 0.422 319 T N 1.563 115.831 114.554 -0.477 0.000 2.708 319 T HA -0.125 4.227 4.350 0.002 0.000 0.266 319 T C 2.157 176.718 174.700 -0.231 0.000 1.037 319 T CA 1.877 63.766 62.100 -0.352 0.000 1.146 319 T CB -0.243 68.426 68.868 -0.331 0.000 0.865 319 T HN 0.569 nan 8.240 nan 0.000 0.435 320 S N 1.928 117.515 115.700 -0.188 0.000 2.368 320 S HA -0.081 4.390 4.470 0.002 0.000 0.224 320 S C 2.043 176.552 174.600 -0.153 0.000 1.029 320 S CA 0.698 58.825 58.200 -0.123 0.000 0.988 320 S CB -0.413 62.734 63.200 -0.089 0.000 0.838 320 S HN 0.428 nan 8.310 nan 0.000 0.462 321 R N 1.561 121.948 120.500 -0.188 0.000 2.148 321 R HA 0.020 4.361 4.340 0.002 0.000 0.227 321 R C 2.192 178.374 176.300 -0.197 0.000 1.103 321 R CA 1.385 57.379 56.100 -0.177 0.000 0.983 321 R CB -0.401 29.789 30.300 -0.184 0.000 0.874 321 R HN 0.720 nan 8.270 nan 0.000 0.451 322 S N -0.477 115.075 115.700 -0.247 0.000 2.556 322 S HA 0.070 4.541 4.470 0.002 0.000 0.216 322 S C 0.130 174.549 174.600 -0.302 0.000 0.970 322 S CA -0.410 57.620 58.200 -0.283 0.000 0.912 322 S CB -0.297 62.690 63.200 -0.357 0.000 0.790 322 S HN 0.346 nan 8.310 nan 0.000 0.504 323 N N 1.375 119.920 118.700 -0.258 0.000 2.714 323 N HA -0.166 4.575 4.740 0.002 0.000 0.252 323 N C -0.893 174.372 175.510 -0.409 0.000 1.014 323 N CA 0.303 53.186 53.050 -0.279 0.000 0.735 323 N CB -0.774 37.571 38.487 -0.236 0.000 0.924 323 N HN 0.552 nan 8.380 nan 0.000 0.540 324 R N 0.546 120.803 120.500 -0.404 0.000 2.476 324 R HA 0.334 4.676 4.340 0.002 0.000 0.305 324 R C -0.693 175.508 176.300 -0.166 0.000 0.965 324 R CA -0.547 55.281 56.100 -0.454 0.000 0.867 324 R CB 1.114 30.942 30.300 -0.786 0.000 1.176 324 R HN 0.068 nan 8.270 nan 0.000 0.447 325 F N 1.608 121.552 119.950 -0.010 0.000 2.504 325 F HA 0.176 4.704 4.527 0.003 0.000 0.369 325 F C 0.597 176.400 175.800 0.005 0.000 1.082 325 F CA 0.043 58.035 58.000 -0.013 0.000 1.216 325 F CB 1.153 40.116 39.000 -0.061 0.000 1.108 325 F HN 0.322 nan 8.300 nan 0.000 0.554 326 S N 2.573 118.418 115.700 0.242 0.000 2.536 326 S HA 0.353 4.824 4.470 0.002 0.000 0.287 326 S C -1.156 173.640 174.600 0.327 0.000 1.101 326 S CA -0.926 57.421 58.200 0.244 0.000 0.950 326 S CB 1.189 64.531 63.200 0.237 0.000 1.056 326 S HN 0.519 nan 8.310 nan 0.000 0.481 327 W N 3.493 125.030 121.300 0.395 0.000 2.202 327 W HA 0.534 5.195 4.660 0.002 0.000 0.332 327 W C 0.525 177.239 176.519 0.325 0.000 1.263 327 W CA -0.854 56.695 57.345 0.341 0.000 1.223 327 W CB 0.564 30.249 29.460 0.376 0.000 1.128 327 W HN 0.527 nan 8.180 nan 0.000 0.573 328 M N 1.024 120.921 119.600 0.495 0.000 2.690 328 M HA 0.707 5.189 4.480 0.002 0.000 0.302 328 M C 0.482 177.041 176.300 0.433 0.000 1.234 328 M CA -0.892 54.610 55.300 0.338 0.000 0.853 328 M CB 1.583 34.110 32.600 -0.121 0.000 1.748 328 M HN 0.508 nan 8.290 nan 0.000 0.469 329 G N 1.886 110.963 108.800 0.463 0.000 3.455 329 G HA2 0.428 4.389 3.960 0.002 0.000 0.250 329 G HA3 0.428 4.389 3.960 0.002 0.000 0.250 329 G C -1.039 174.172 174.900 0.519 0.000 1.071 329 G CA -0.065 45.340 45.100 0.509 0.000 1.812 329 G HN 0.511 nan 8.290 nan 0.000 0.643 330 L N 1.287 122.647 121.223 0.229 0.000 2.408 330 L HA 0.818 5.159 4.340 0.002 0.000 0.268 330 L C -0.273 176.550 176.870 -0.078 0.000 0.986 330 L CA -0.533 54.164 54.840 -0.239 0.000 0.820 330 L CB 2.281 43.771 42.059 -0.949 0.000 1.303 330 L HN 0.211 nan 8.230 nan 0.000 0.411 331 S N 1.643 117.291 115.700 -0.087 0.000 2.615 331 S HA 0.633 5.104 4.470 0.002 0.000 0.269 331 S C -1.438 172.820 174.600 -0.570 0.000 1.161 331 S CA -0.716 57.256 58.200 -0.380 0.000 0.817 331 S CB 1.616 64.199 63.200 -1.028 0.000 1.131 331 S HN 0.626 nan 8.310 nan 0.000 0.467 332 D N 0.570 120.364 120.400 -1.009 0.000 2.656 332 D HA 0.361 5.003 4.640 0.002 0.000 0.303 332 D C 0.799 176.708 176.300 -0.652 0.000 1.199 332 D CA -0.477 52.924 54.000 -0.998 0.000 0.797 332 D CB -0.256 39.516 40.800 -1.714 0.000 1.170 332 D HN 0.511 nan 8.370 nan 0.000 0.509 333 L N 0.527 121.469 121.223 -0.468 0.000 2.191 333 L HA -0.064 4.277 4.340 0.002 0.000 0.212 333 L C 1.416 178.150 176.870 -0.227 0.000 1.103 333 L CA 0.707 55.358 54.840 -0.315 0.000 0.769 333 L CB -0.201 41.737 42.059 -0.202 0.000 0.908 333 L HN 0.296 nan 8.230 nan 0.000 0.438 334 N N 0.162 118.725 118.700 -0.228 0.000 2.412 334 N HA -0.049 4.692 4.740 0.002 0.000 0.184 334 N C 0.298 175.700 175.510 -0.180 0.000 1.101 334 N CA 0.148 53.097 53.050 -0.167 0.000 0.881 334 N CB 0.336 38.741 38.487 -0.136 0.000 0.969 334 N HN 0.325 nan 8.380 nan 0.000 0.459 335 Q N -0.420 119.228 119.800 -0.253 0.000 2.481 335 Q HA -0.204 4.138 4.340 0.002 0.000 0.258 335 Q C -0.273 175.610 176.000 -0.195 0.000 0.961 335 Q CA 0.700 56.362 55.803 -0.235 0.000 1.121 335 Q CB -1.701 26.943 28.738 -0.157 0.000 1.503 335 Q HN 0.519 nan 8.270 nan 0.000 0.544 336 E N -0.392 119.683 120.200 -0.207 0.000 2.476 336 E HA 0.150 4.501 4.350 0.002 0.000 0.191 336 E C 1.234 177.745 176.600 -0.149 0.000 1.064 336 E CA 0.359 56.670 56.400 -0.148 0.000 0.866 336 E CB 0.269 29.896 29.700 -0.122 0.000 0.952 336 E HN 0.571 nan 8.360 nan 0.000 0.492 337 G N 1.919 110.584 108.800 -0.225 0.000 2.179 337 G HA2 -0.270 3.692 3.960 0.002 0.000 0.257 337 G HA3 -0.270 3.692 3.960 0.002 0.000 0.257 337 G C 0.232 175.055 174.900 -0.128 0.000 1.010 337 G CA 0.650 45.653 45.100 -0.160 0.000 0.736 337 G HN 0.226 nan 8.290 nan 0.000 0.513 338 T N 0.544 114.946 114.554 -0.253 0.000 2.947 338 T HA 0.440 4.791 4.350 0.002 0.000 0.337 338 T C -0.126 174.446 174.700 -0.214 0.000 1.139 338 T CA -0.404 61.622 62.100 -0.123 0.000 0.992 338 T CB 0.322 69.138 68.868 -0.087 0.000 1.043 338 T HN 0.338 nan 8.240 nan 0.000 0.498 339 W N 2.862 124.156 121.300 -0.011 0.000 2.287 339 W HA 0.497 5.159 4.660 0.002 0.000 0.313 339 W C 0.526 176.994 176.519 -0.085 0.000 1.267 339 W CA -0.564 56.751 57.345 -0.051 0.000 1.201 339 W CB 0.499 29.978 29.460 0.031 0.000 1.196 339 W HN 0.477 nan 8.180 nan 0.000 0.536 340 Q N 1.709 121.536 119.800 0.044 0.000 2.389 340 Q HA 0.434 4.775 4.340 0.002 0.000 0.277 340 Q C -1.087 174.918 176.000 0.009 0.000 1.082 340 Q CA -0.858 54.971 55.803 0.043 0.000 0.810 340 Q CB 1.845 30.622 28.738 0.065 0.000 1.374 340 Q HN 0.413 nan 8.270 nan 0.000 0.422 341 W N 0.857 122.260 121.300 0.172 0.000 2.253 341 W HA 0.262 4.923 4.660 0.002 0.000 0.348 341 W C 1.496 178.117 176.519 0.169 0.000 1.229 341 W CA -0.589 56.862 57.345 0.176 0.000 1.335 341 W CB 0.634 30.184 29.460 0.151 0.000 1.165 341 W HN 0.583 nan 8.180 nan 0.000 0.631 342 V N -0.664 119.526 119.914 0.460 0.000 3.078 342 V HA -0.206 3.915 4.120 0.002 0.000 0.265 342 V C 1.232 177.457 176.094 0.220 0.000 1.122 342 V CA 1.974 64.455 62.300 0.301 0.000 1.141 342 V CB -0.824 31.133 31.823 0.223 0.000 0.735 342 V HN 0.695 nan 8.190 nan 0.000 0.498 343 D N 0.390 120.935 120.400 0.240 0.000 2.340 343 D HA 0.233 4.875 4.640 0.002 0.000 0.220 343 D C 1.678 178.066 176.300 0.146 0.000 1.039 343 D CA 0.797 54.889 54.000 0.154 0.000 0.866 343 D CB 0.216 41.084 40.800 0.112 0.000 0.913 343 D HN 0.805 nan 8.370 nan 0.000 0.523 344 G N 0.146 109.057 108.800 0.186 0.000 2.213 344 G HA2 -0.269 3.692 3.960 0.002 0.000 0.236 344 G HA3 -0.269 3.692 3.960 0.002 0.000 0.236 344 G C 0.387 175.388 174.900 0.170 0.000 0.991 344 G CA 0.315 45.506 45.100 0.151 0.000 0.629 344 G HN 0.840 nan 8.290 nan 0.000 0.517 345 S N 1.691 117.525 115.700 0.222 0.000 2.584 345 S HA 0.734 5.206 4.470 0.002 0.000 0.273 345 S C -1.685 173.124 174.600 0.348 0.000 1.311 345 S CA -0.632 57.709 58.200 0.236 0.000 1.034 345 S CB 2.587 65.902 63.200 0.191 0.000 0.939 345 S HN 0.419 nan 8.310 nan 0.000 0.513 346 P HA 0.279 nan 4.420 nan 0.000 0.278 346 P C -0.833 176.684 177.300 0.362 0.000 1.266 346 P CA -0.821 62.433 63.100 0.258 0.000 0.807 346 P CB 0.534 32.336 31.700 0.169 0.000 1.094 347 L N 1.610 123.006 121.223 0.288 0.000 2.283 347 L HA 0.198 4.539 4.340 0.002 0.000 0.287 347 L C 0.358 177.389 176.870 0.268 0.000 1.073 347 L CA 0.029 55.079 54.840 0.350 0.000 0.822 347 L CB -0.423 41.800 42.059 0.273 0.000 1.186 347 L HN 0.379 nan 8.230 nan 0.000 0.436 348 S N 4.681 120.489 115.700 0.181 0.000 2.560 348 S HA 0.252 4.724 4.470 0.002 0.000 0.284 348 S C -1.728 172.937 174.600 0.108 0.000 1.327 348 S CA -0.802 57.432 58.200 0.057 0.000 1.055 348 S CB 0.449 63.573 63.200 -0.127 0.000 0.868 348 S HN 0.619 nan 8.310 nan 0.000 0.506 349 P HA -0.062 nan 4.420 nan 0.000 0.223 349 P C 1.497 178.858 177.300 0.102 0.000 1.144 349 P CA 0.951 64.117 63.100 0.109 0.000 0.783 349 P CB -0.003 31.742 31.700 0.076 0.000 0.771 350 S N -1.929 113.826 115.700 0.091 0.000 2.447 350 S HA -0.037 4.434 4.470 0.002 0.000 0.233 350 S C 1.405 176.193 174.600 0.314 0.000 1.006 350 S CA 0.813 59.096 58.200 0.138 0.000 0.957 350 S CB -0.868 62.400 63.200 0.113 0.000 0.773 350 S HN 0.145 nan 8.310 nan 0.000 0.507 351 F N 0.566 120.545 119.950 0.048 0.000 2.749 351 F HA 0.182 4.711 4.527 0.003 0.000 0.300 351 F C 2.171 177.828 175.800 -0.239 0.000 1.103 351 F CA -0.500 57.507 58.000 0.012 0.000 1.342 351 F CB 0.190 39.445 39.000 0.425 0.000 1.098 351 F HN 0.136 nan 8.300 nan 0.000 0.586 352 Q N 0.505 120.361 119.800 0.092 0.000 2.368 352 Q HA -0.199 4.142 4.340 0.002 0.000 0.210 352 Q C 1.908 177.887 176.000 -0.036 0.000 0.982 352 Q CA 0.920 56.802 55.803 0.131 0.000 0.884 352 Q CB -0.450 28.398 28.738 0.183 0.000 0.933 352 Q HN 0.250 nan 8.270 nan 0.000 0.460 353 R N -0.140 120.172 120.500 -0.314 0.000 2.276 353 R HA -0.053 4.288 4.340 0.002 0.000 0.203 353 R C 1.171 177.137 176.300 -0.557 0.000 1.017 353 R CA 0.778 56.640 56.100 -0.397 0.000 1.010 353 R CB -0.411 29.617 30.300 -0.452 0.000 0.900 353 R HN 0.330 nan 8.270 nan 0.000 0.469 354 Y N -2.115 117.790 120.300 -0.659 0.000 2.561 354 Y HA 0.032 4.584 4.550 0.003 0.000 0.291 354 Y C 0.155 175.485 175.900 -0.950 0.000 1.141 354 Y CA -0.661 56.794 58.100 -1.076 0.000 1.303 354 Y CB 0.005 37.233 38.460 -2.054 0.000 1.015 354 Y HN -0.014 nan 8.280 nan 0.000 0.547 355 W N 2.115 123.166 121.300 -0.415 0.000 2.181 355 W HA 0.038 4.699 4.660 0.002 0.000 0.335 355 W C 0.537 176.978 176.519 -0.130 0.000 1.310 355 W CA -0.595 56.639 57.345 -0.186 0.000 1.226 355 W CB 0.255 29.633 29.460 -0.137 0.000 1.155 355 W HN -0.077 nan 8.180 nan 0.000 0.565 356 N N 0.813 119.647 118.700 0.223 0.000 2.317 356 N HA -0.031 4.711 4.740 0.002 0.000 0.245 356 N C -0.135 175.424 175.510 0.082 0.000 1.294 356 N CA -0.108 53.007 53.050 0.108 0.000 0.924 356 N CB 0.512 39.056 38.487 0.096 0.000 1.186 356 N HN 0.306 nan 8.380 nan 0.000 0.495 357 S N -0.762 114.961 115.700 0.039 0.000 2.546 357 S HA 0.279 4.750 4.470 0.002 0.000 0.290 357 S C 1.216 175.819 174.600 0.005 0.000 1.262 357 S CA 0.712 58.922 58.200 0.016 0.000 1.083 357 S CB -0.718 62.486 63.200 0.007 0.000 0.859 357 S HN 0.725 nan 8.310 nan 0.000 0.495 358 G N 3.834 112.625 108.800 -0.014 0.000 2.217 358 G HA2 -0.174 3.787 3.960 0.002 0.000 0.246 358 G HA3 -0.174 3.787 3.960 0.002 0.000 0.246 358 G C -0.050 174.805 174.900 -0.075 0.000 0.990 358 G CA 0.173 45.251 45.100 -0.037 0.000 0.627 358 G HN 0.660 nan 8.290 nan 0.000 0.522 359 E N 1.473 121.632 120.200 -0.069 0.000 2.318 359 E HA 0.485 4.837 4.350 0.002 0.000 0.265 359 E C -2.298 174.010 176.600 -0.488 0.000 1.069 359 E CA -1.629 54.660 56.400 -0.185 0.000 0.893 359 E CB 1.413 31.138 29.700 0.041 0.000 1.076 359 E HN 0.303 nan 8.360 nan 0.000 0.414 360 P HA 0.195 nan 4.420 nan 0.000 0.297 360 P C -1.081 176.009 177.300 -0.351 0.000 1.319 360 P CA -0.536 62.034 63.100 -0.884 0.000 0.810 360 P CB 0.269 30.920 31.700 -1.748 0.000 0.947 361 N N 2.062 120.659 118.700 -0.173 0.000 2.444 361 N HA 0.199 4.941 4.740 0.002 0.000 0.262 361 N C -0.367 175.130 175.510 -0.022 0.000 0.974 361 N CA -0.928 52.073 53.050 -0.081 0.000 0.933 361 N CB 0.271 38.723 38.487 -0.059 0.000 1.137 361 N HN 0.186 nan 8.380 nan 0.000 0.498 362 N N 1.188 119.880 118.700 -0.012 0.000 2.293 362 N HA -0.136 4.605 4.740 0.002 0.000 0.253 362 N C 0.744 176.252 175.510 -0.003 0.000 1.248 362 N CA -0.093 52.955 53.050 -0.004 0.000 0.845 362 N CB 0.741 39.208 38.487 -0.034 0.000 1.073 362 N HN 0.719 nan 8.380 nan 0.000 0.464 363 S N 0.751 116.454 115.700 0.005 0.000 2.501 363 S HA 0.201 4.673 4.470 0.002 0.000 0.220 363 S C 1.508 176.106 174.600 -0.002 0.000 0.997 363 S CA 0.173 58.380 58.200 0.011 0.000 0.919 363 S CB -0.480 62.739 63.200 0.032 0.000 0.778 363 S HN 1.288 nan 8.310 nan 0.000 0.523 364 G N 0.535 109.323 108.800 -0.019 0.000 2.179 364 G HA2 -0.191 3.770 3.960 0.002 0.000 0.220 364 G HA3 -0.191 3.770 3.960 0.002 0.000 0.220 364 G C -0.134 174.750 174.900 -0.026 0.000 0.990 364 G CA 0.016 45.102 45.100 -0.022 0.000 0.646 364 G HN 0.629 nan 8.290 nan 0.000 0.517 365 N N -0.432 118.251 118.700 -0.028 0.000 3.167 365 N HA 0.515 5.257 4.740 0.002 0.000 0.323 365 N C -0.612 174.858 175.510 -0.066 0.000 1.478 365 N CA -0.908 52.123 53.050 -0.031 0.000 0.753 365 N CB 0.727 39.213 38.487 -0.003 0.000 1.721 365 N HN 0.210 nan 8.380 nan 0.000 0.618 366 E N 0.747 120.905 120.200 -0.070 0.000 2.529 366 E HA -0.035 4.316 4.350 0.002 0.000 0.259 366 E C -0.996 175.500 176.600 -0.173 0.000 0.966 366 E CA 0.679 56.999 56.400 -0.134 0.000 0.937 366 E CB 0.245 29.892 29.700 -0.087 0.000 0.923 366 E HN 0.266 nan 8.360 nan 0.000 0.468 367 D N 2.476 122.708 120.400 -0.280 0.000 2.192 367 D HA 0.305 4.946 4.640 0.002 0.000 0.246 367 D C -0.763 175.326 176.300 -0.352 0.000 1.042 367 D CA -0.252 53.610 54.000 -0.231 0.000 0.847 367 D CB 1.389 42.051 40.800 -0.230 0.000 1.186 367 D HN 0.302 nan 8.370 nan 0.000 0.461 368 c N 1.134 119.668 118.600 -0.111 0.000 2.898 368 c HA 0.760 5.331 4.570 0.002 0.000 0.304 368 c C 0.049 174.328 174.090 0.315 0.000 1.237 368 c CA -0.602 55.572 56.329 -0.257 0.000 1.529 368 c CB 1.612 43.492 42.510 -1.051 0.000 2.021 368 c HN 0.719 nan 8.230 nan 0.000 0.474 369 A N 1.852 124.821 122.820 0.248 0.000 2.301 369 A HA 0.734 5.056 4.320 0.002 0.000 0.312 369 A C -0.361 177.349 177.584 0.210 0.000 1.182 369 A CA -0.247 51.865 52.037 0.125 0.000 0.826 369 A CB 0.402 19.177 19.000 -0.376 0.000 1.134 369 A HN 0.907 nan 8.150 nan 0.000 0.501 370 E N 1.510 121.745 120.200 0.058 0.000 2.317 370 E HA 0.598 4.950 4.350 0.002 0.000 0.270 370 E C -1.670 174.848 176.600 -0.136 0.000 0.885 370 E CA -0.691 55.693 56.400 -0.027 0.000 0.760 370 E CB 1.174 30.762 29.700 -0.187 0.000 1.227 370 E HN 0.387 nan 8.360 nan 0.000 0.434 371 F N 1.514 121.466 119.950 0.004 0.000 2.467 371 F HA 0.268 4.797 4.527 0.002 0.000 0.362 371 F C 0.662 176.516 175.800 0.090 0.000 1.090 371 F CA 0.141 58.181 58.000 0.066 0.000 1.202 371 F CB 1.560 40.583 39.000 0.039 0.000 1.113 371 F HN 0.380 nan 8.300 nan 0.000 0.541 372 S N 3.084 118.941 115.700 0.261 0.000 2.721 372 S HA 0.566 5.038 4.470 0.002 0.000 0.264 372 S C 0.260 174.972 174.600 0.186 0.000 1.161 372 S CA 0.076 58.374 58.200 0.164 0.000 1.113 372 S CB 0.262 63.357 63.200 -0.176 0.000 1.079 372 S HN 1.208 nan 8.310 nan 0.000 0.479 373 G N 4.129 113.069 108.800 0.234 0.000 2.675 373 G HA2 -0.343 3.618 3.960 0.002 0.000 0.312 373 G HA3 -0.343 3.618 3.960 0.002 0.000 0.312 373 G C 1.223 176.179 174.900 0.094 0.000 1.186 373 G CA 0.854 46.039 45.100 0.141 0.000 0.965 373 G HN 1.389 nan 8.290 nan 0.000 0.548 374 S N 0.713 116.458 115.700 0.076 0.000 2.486 374 S HA 0.487 4.959 4.470 0.002 0.000 0.220 374 S C 1.133 175.770 174.600 0.062 0.000 1.011 374 S CA 1.398 59.628 58.200 0.050 0.000 0.921 374 S CB -0.365 62.852 63.200 0.027 0.000 0.785 374 S HN 1.910 nan 8.310 nan 0.000 0.517 375 G N -0.427 108.431 108.800 0.096 0.000 2.976 375 G HA2 0.490 4.451 3.960 0.002 0.000 0.276 375 G HA3 0.490 4.451 3.960 0.002 0.000 0.276 375 G C -1.730 173.316 174.900 0.243 0.000 1.207 375 G CA -0.700 44.438 45.100 0.064 0.000 0.803 375 G HN 0.280 nan 8.290 nan 0.000 0.572 376 W N 0.542 121.804 121.300 -0.064 0.000 2.570 376 W HA 0.686 5.348 4.660 0.003 0.000 0.337 376 W C -0.463 176.114 176.519 0.096 0.000 1.067 376 W CA -1.292 55.958 57.345 -0.158 0.000 1.229 376 W CB 1.029 30.122 29.460 -0.612 0.000 1.355 376 W HN 0.211 nan 8.180 nan 0.000 0.555 377 N N 1.028 119.914 118.700 0.309 0.000 2.328 377 N HA 0.147 4.889 4.740 0.002 0.000 0.299 377 N C -1.411 174.295 175.510 0.326 0.000 1.179 377 N CA -0.587 52.621 53.050 0.264 0.000 0.793 377 N CB 1.720 40.230 38.487 0.039 0.000 1.366 377 N HN 0.254 nan 8.380 nan 0.000 0.493 378 D N 0.741 121.275 120.400 0.224 0.000 2.232 378 D HA 0.291 4.933 4.640 0.002 0.000 0.242 378 D C -0.971 175.446 176.300 0.196 0.000 1.093 378 D CA -0.003 54.145 54.000 0.246 0.000 0.845 378 D CB 0.513 41.394 40.800 0.135 0.000 1.124 378 D HN 0.288 nan 8.370 nan 0.000 0.467 379 N N 2.407 121.271 118.700 0.273 0.000 2.455 379 N HA 0.321 5.063 4.740 0.002 0.000 0.278 379 N C -0.919 174.759 175.510 0.279 0.000 1.291 379 N CA -0.579 52.613 53.050 0.236 0.000 0.780 379 N CB 1.984 40.590 38.487 0.198 0.000 1.520 379 N HN 0.292 nan 8.380 nan 0.000 0.486 380 R N 0.691 121.321 120.500 0.217 0.000 2.522 380 R HA 0.111 4.453 4.340 0.002 0.000 0.284 380 R C 0.990 177.426 176.300 0.226 0.000 1.032 380 R CA -0.116 56.078 56.100 0.157 0.000 1.049 380 R CB 0.144 30.517 30.300 0.122 0.000 0.956 380 R HN 0.612 nan 8.270 nan 0.000 0.422 381 c N 1.631 120.229 118.600 -0.002 0.000 2.410 381 c HA -0.107 4.464 4.570 0.002 0.000 0.281 381 c C 1.715 175.827 174.090 0.037 0.000 1.318 381 c CA 0.913 57.116 56.329 -0.210 0.000 1.776 381 c CB -0.831 41.438 42.510 -0.402 0.000 1.942 381 c HN 0.849 nan 8.230 nan 0.000 0.508 382 D N 0.346 120.843 120.400 0.161 0.000 2.328 382 D HA 0.029 4.670 4.640 0.002 0.000 0.226 382 D C 0.541 177.003 176.300 0.270 0.000 1.066 382 D CA 0.250 54.374 54.000 0.207 0.000 0.861 382 D CB -0.310 40.582 40.800 0.153 0.000 0.912 382 D HN 0.252 nan 8.370 nan 0.000 0.521 383 V N 1.297 121.449 119.914 0.396 0.000 2.811 383 V HA 0.015 4.137 4.120 0.002 0.000 0.302 383 V C 0.347 176.705 176.094 0.440 0.000 1.063 383 V CA -0.130 62.389 62.300 0.365 0.000 1.088 383 V CB 1.299 33.318 31.823 0.328 0.000 0.982 383 V HN 0.061 nan 8.190 nan 0.000 0.485 384 D N 3.731 124.282 120.400 0.252 0.000 2.316 384 D HA 0.357 4.998 4.640 0.002 0.000 0.245 384 D C -0.284 176.071 176.300 0.091 0.000 1.171 384 D CA 0.080 54.208 54.000 0.215 0.000 0.856 384 D CB 0.717 41.584 40.800 0.112 0.000 1.090 384 D HN 0.449 nan 8.370 nan 0.000 0.476 385 N N 1.166 119.910 118.700 0.075 0.000 2.455 385 N HA 0.276 5.017 4.740 0.002 0.000 0.278 385 N C -0.625 174.925 175.510 0.067 0.000 1.291 385 N CA -0.531 52.425 53.050 -0.157 0.000 0.780 385 N CB 1.003 38.953 38.487 -0.895 0.000 1.520 385 N HN 0.183 nan 8.380 nan 0.000 0.486 386 Y N -0.244 120.097 120.300 0.067 0.000 2.260 386 Y HA 0.337 4.888 4.550 0.002 0.000 0.339 386 Y C 0.454 176.540 175.900 0.311 0.000 1.317 386 Y CA 0.177 58.336 58.100 0.098 0.000 1.514 386 Y CB 0.528 38.916 38.460 -0.121 0.000 1.382 386 Y HN 0.572 nan 8.280 nan 0.000 0.581 387 W N -0.860 120.592 121.300 0.254 0.000 3.042 387 W HA 0.796 5.458 4.660 0.002 0.000 0.342 387 W C -2.511 174.105 176.519 0.162 0.000 1.240 387 W CA -1.344 56.158 57.345 0.261 0.000 1.166 387 W CB 0.619 30.247 29.460 0.279 0.000 1.469 387 W HN 0.192 nan 8.180 nan 0.000 0.579 388 I N 2.799 123.600 120.570 0.384 0.000 2.466 388 I HA 0.383 4.555 4.170 0.002 0.000 0.289 388 I C -0.659 175.681 176.117 0.372 0.000 1.026 388 I CA -0.609 60.825 61.300 0.222 0.000 1.078 388 I CB 1.439 39.553 38.000 0.191 0.000 1.249 388 I HN 0.503 nan 8.210 nan 0.000 0.429 389 c N 4.896 123.691 118.600 0.325 0.000 2.358 389 c HA 0.623 5.194 4.570 0.002 0.000 0.354 389 c C 0.096 174.343 174.090 0.263 0.000 1.183 389 c CA -0.630 55.893 56.329 0.323 0.000 2.150 389 c CB 1.464 44.171 42.510 0.329 0.000 2.361 389 c HN 0.713 nan 8.230 nan 0.000 0.535 390 K N 1.904 122.432 120.400 0.213 0.000 2.501 390 K HA 0.631 4.952 4.320 0.002 0.000 0.252 390 K C -1.432 175.200 176.600 0.053 0.000 0.934 390 K CA -0.374 55.916 56.287 0.006 0.000 0.797 390 K CB 1.328 33.746 32.500 -0.137 0.000 1.270 390 K HN 0.945 nan 8.250 nan 0.000 0.431 391 K N 2.008 122.398 120.400 -0.016 0.000 2.568 391 K HA 0.473 4.794 4.320 0.002 0.000 0.273 391 K C -3.145 173.402 176.600 -0.088 0.000 0.951 391 K CA -2.027 54.237 56.287 -0.038 0.000 0.854 391 K CB 1.662 34.137 32.500 -0.043 0.000 1.424 391 K HN 0.203 nan 8.250 nan 0.000 0.427 392 P HA -0.008 nan 4.420 nan 0.000 0.268 392 P C -0.738 176.544 177.300 -0.029 0.000 1.208 392 P CA -0.014 63.059 63.100 -0.044 0.000 0.777 392 P CB 0.646 32.329 31.700 -0.028 0.000 0.875 393 A N 1.972 124.817 122.820 0.040 0.000 2.313 393 A HA 0.639 4.960 4.320 0.002 0.000 0.261 393 A C 0.140 177.758 177.584 0.056 0.000 1.090 393 A CA 0.377 52.475 52.037 0.101 0.000 0.807 393 A CB -0.095 19.096 19.000 0.318 0.000 1.055 393 A HN 0.580 nan 8.150 nan 0.000 0.492 394 A N 0.000 122.855 122.820 0.058 0.000 2.254 394 A HA 0.000 4.321 4.320 0.002 0.000 0.244 394 A CA 0.000 52.072 52.037 0.059 0.000 0.836 394 A CB 0.000 19.016 19.000 0.026 0.000 0.831 394 A HN 0.000 nan 8.150 nan 0.000 0.486