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 1q7l_1_D DATA FIRST_RESID 321 DATA SEQUENCE NPWWAAFSRV CKDMNLTLEP EIMPAAGDNR YIRAVGVPAL GFSPMNRTPV DATA SEQUENCE LLHDHDERLH EAVFLRGVDI YTRLLPALAS VPALP 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 321 N HA 0.000 nan 4.740 nan 0.000 0.220 321 N C 0.000 175.548 175.510 0.064 0.000 1.280 321 N CA 0.000 53.114 53.050 0.106 0.000 0.885 321 N CB 0.000 38.513 38.487 0.044 0.000 1.341 322 P HA -0.043 nan 4.420 nan 0.000 0.219 322 P C 0.467 177.623 177.300 -0.240 0.000 1.150 322 P CA 1.147 64.076 63.100 -0.285 0.000 0.814 322 P CB -0.121 31.238 31.700 -0.568 0.000 0.787 323 W N -0.924 120.444 121.300 0.114 0.000 2.407 323 W HA 0.026 4.683 4.660 -0.005 0.000 0.305 323 W C 2.833 179.473 176.519 0.201 0.000 1.196 323 W CA -0.100 57.323 57.345 0.130 0.000 1.311 323 W CB -1.336 28.192 29.460 0.114 0.000 1.135 323 W HN -0.032 nan 8.180 nan 0.000 0.514 324 W N 1.550 122.987 121.300 0.227 0.000 2.342 324 W HA -0.277 4.378 4.660 -0.008 0.000 0.297 324 W C 2.063 178.660 176.519 0.131 0.000 1.213 324 W CA 2.029 59.456 57.345 0.137 0.000 1.251 324 W CB -0.446 29.054 29.460 0.067 0.000 1.136 324 W HN -0.074 nan 8.180 nan 0.000 0.526 325 A N 0.989 123.849 122.820 0.067 0.000 1.877 325 A HA -0.118 4.198 4.320 -0.006 0.000 0.216 325 A C 2.129 179.637 177.584 -0.127 0.000 1.186 325 A CA 2.670 54.646 52.037 -0.101 0.000 0.620 325 A CB -1.349 17.626 19.000 -0.042 0.000 0.822 325 A HN 0.338 nan 8.150 nan 0.000 0.443 326 A N -1.311 121.489 122.820 -0.034 0.000 1.873 326 A HA -0.021 4.295 4.320 -0.006 0.000 0.215 326 A C 2.080 179.636 177.584 -0.047 0.000 1.186 326 A CA 1.557 53.579 52.037 -0.025 0.000 0.616 326 A CB -0.756 18.276 19.000 0.054 0.000 0.823 326 A HN 0.650 nan 8.150 nan 0.000 0.442 327 F N 1.362 121.227 119.950 -0.141 0.000 2.095 327 F HA -0.185 4.338 4.527 -0.008 0.000 0.298 327 F C 2.585 178.135 175.800 -0.417 0.000 1.104 327 F CA 2.045 59.905 58.000 -0.233 0.000 1.232 327 F CB -0.241 38.666 39.000 -0.156 0.000 0.987 327 F HN 0.201 nan 8.300 nan 0.000 0.475 328 S N 0.185 115.633 115.700 -0.421 0.000 2.383 328 S HA -0.195 4.271 4.470 -0.006 0.000 0.227 328 S C 2.057 176.428 174.600 -0.381 0.000 1.026 328 S CA 1.223 59.076 58.200 -0.578 0.000 0.981 328 S CB -0.425 62.261 63.200 -0.857 0.000 0.818 328 S HN 0.416 nan 8.310 nan 0.000 0.472 329 R N 1.054 121.377 120.500 -0.294 0.000 2.081 329 R HA -0.066 4.270 4.340 -0.006 0.000 0.235 329 R C 2.024 178.194 176.300 -0.217 0.000 1.131 329 R CA 1.352 57.326 56.100 -0.210 0.000 0.960 329 R CB -0.438 29.769 30.300 -0.155 0.000 0.856 329 R HN 0.248 nan 8.270 nan 0.000 0.436 330 V N 0.339 120.095 119.914 -0.263 0.000 2.343 330 V HA -0.323 3.793 4.120 -0.006 0.000 0.247 330 V C 2.511 178.421 176.094 -0.307 0.000 1.051 330 V CA 1.816 63.955 62.300 -0.270 0.000 1.036 330 V CB -0.426 31.212 31.823 -0.308 0.000 0.654 330 V HN 0.554 nan 8.190 nan 0.000 0.451 331 C N -0.500 118.546 119.300 -0.423 0.000 2.440 331 C HA -0.124 4.332 4.460 -0.006 0.000 0.278 331 C C 2.766 177.623 174.990 -0.221 0.000 1.295 331 C CA 1.184 59.983 59.018 -0.365 0.000 1.738 331 C CB -0.872 26.603 27.740 -0.442 0.000 1.987 331 C HN 0.592 nan 8.230 nan 0.000 0.492 332 K N 0.947 121.225 120.400 -0.203 0.000 2.057 332 K HA -0.175 4.141 4.320 -0.006 0.000 0.207 332 K C 1.380 177.912 176.600 -0.113 0.000 1.049 332 K CA 1.836 58.041 56.287 -0.136 0.000 0.931 332 K CB -0.221 32.203 32.500 -0.127 0.000 0.714 332 K HN 0.358 nan 8.250 nan 0.000 0.440 333 D N 0.463 120.787 120.400 -0.126 0.000 2.178 333 D HA -0.146 4.490 4.640 -0.006 0.000 0.201 333 D C 1.506 177.751 176.300 -0.092 0.000 0.980 333 D CA 1.208 55.148 54.000 -0.100 0.000 0.842 333 D CB 0.029 40.768 40.800 -0.102 0.000 0.948 333 D HN 0.328 nan 8.370 nan 0.000 0.472 334 M N 0.008 119.542 119.600 -0.111 0.000 2.563 334 M HA 0.043 4.519 4.480 -0.006 0.000 0.231 334 M C -0.288 175.968 176.300 -0.074 0.000 1.136 334 M CA 0.038 55.282 55.300 -0.093 0.000 1.026 334 M CB 0.204 32.735 32.600 -0.115 0.000 1.597 334 M HN -0.115 nan 8.290 nan 0.000 0.495 335 N N 1.464 120.121 118.700 -0.072 0.000 2.735 335 N HA -0.144 4.592 4.740 -0.006 0.000 0.248 335 N C -1.010 174.473 175.510 -0.044 0.000 1.083 335 N CA 0.764 53.783 53.050 -0.052 0.000 0.703 335 N CB -1.772 36.692 38.487 -0.038 0.000 1.005 335 N HN 0.408 nan 8.380 nan 0.000 0.550 336 L N 0.262 121.450 121.223 -0.059 0.000 2.334 336 L HA 0.373 4.710 4.340 -0.006 0.000 0.277 336 L C 0.907 177.767 176.870 -0.016 0.000 1.075 336 L CA -0.349 54.471 54.840 -0.034 0.000 0.804 336 L CB 1.388 43.418 42.059 -0.048 0.000 1.174 336 L HN -0.113 nan 8.230 nan 0.000 0.438 337 T N 4.027 118.591 114.554 0.016 0.000 2.767 337 T HA 0.525 4.871 4.350 -0.006 0.000 0.288 337 T C -0.054 174.691 174.700 0.075 0.000 0.963 337 T CA -0.368 61.752 62.100 0.034 0.000 1.019 337 T CB 0.698 69.586 68.868 0.033 0.000 0.923 337 T HN 0.272 nan 8.240 nan 0.000 0.468 338 L N 3.335 124.616 121.223 0.096 0.000 2.322 338 L HA 0.489 4.825 4.340 -0.006 0.000 0.279 338 L C 0.473 177.441 176.870 0.162 0.000 1.036 338 L CA -0.663 54.277 54.840 0.167 0.000 0.807 338 L CB 1.442 43.634 42.059 0.223 0.000 1.226 338 L HN 0.586 nan 8.230 nan 0.000 0.433 339 E N 3.530 123.831 120.200 0.168 0.000 2.183 339 E HA 0.306 4.652 4.350 -0.006 0.000 0.250 339 E C -2.311 174.369 176.600 0.134 0.000 0.901 339 E CA -1.766 54.711 56.400 0.128 0.000 0.741 339 E CB 1.166 30.922 29.700 0.092 0.000 1.182 339 E HN 0.352 nan 8.360 nan 0.000 0.425 340 P HA 0.069 nan 4.420 nan 0.000 0.271 340 P C -0.568 176.740 177.300 0.012 0.000 1.216 340 P CA 0.090 63.226 63.100 0.059 0.000 0.771 340 P CB 0.847 32.544 31.700 -0.005 0.000 0.864 341 E N 1.377 121.571 120.200 -0.011 0.000 2.416 341 E HA 0.334 4.680 4.350 -0.006 0.000 0.273 341 E C 0.046 176.617 176.600 -0.049 0.000 0.935 341 E CA -0.987 55.401 56.400 -0.020 0.000 0.784 341 E CB 1.625 31.325 29.700 0.001 0.000 1.301 341 E HN 0.352 nan 8.360 nan 0.000 0.454 342 I N -1.663 118.878 120.570 -0.047 0.000 2.993 342 I HA 0.163 4.330 4.170 -0.006 0.000 0.286 342 I C 0.500 176.583 176.117 -0.057 0.000 1.215 342 I CA -0.049 61.214 61.300 -0.061 0.000 1.393 342 I CB 0.164 38.134 38.000 -0.050 0.000 1.371 342 I HN 0.502 nan 8.210 nan 0.000 0.602 343 M N 6.725 126.284 119.600 -0.068 0.000 2.120 343 M HA 0.453 4.929 4.480 -0.006 0.000 0.354 343 M C -2.232 174.033 176.300 -0.058 0.000 1.287 343 M CA -1.786 53.476 55.300 -0.063 0.000 1.103 343 M CB 0.551 33.105 32.600 -0.076 0.000 1.623 343 M HN 0.640 nan 8.290 nan 0.000 0.471 344 P HA 0.146 nan 4.420 nan 0.000 0.272 344 P C -1.093 176.163 177.300 -0.072 0.000 1.223 344 P CA -0.306 62.763 63.100 -0.053 0.000 0.784 344 P CB 0.662 32.336 31.700 -0.043 0.000 0.923 345 A N 1.195 123.971 122.820 -0.074 0.000 3.135 345 A HA 0.541 4.857 4.320 -0.006 0.000 0.253 345 A C 0.439 177.948 177.584 -0.125 0.000 1.638 345 A CA 0.131 52.106 52.037 -0.103 0.000 1.295 345 A CB -1.350 17.601 19.000 -0.081 0.000 1.106 345 A HN 0.795 nan 8.150 nan 0.000 0.648 346 A N -0.672 122.068 122.820 -0.133 0.000 2.601 346 A HA 0.879 5.195 4.320 -0.006 0.000 0.291 346 A C 0.278 177.796 177.584 -0.111 0.000 1.075 346 A CA 0.078 52.045 52.037 -0.116 0.000 0.671 346 A CB 0.196 19.168 19.000 -0.048 0.000 1.277 346 A HN 2.359 nan 8.150 nan 0.000 0.417 347 G N 0.234 108.997 108.800 -0.063 0.000 2.796 347 G HA2 0.024 3.980 3.960 -0.006 0.000 0.571 347 G HA3 0.024 3.980 3.960 -0.006 0.000 0.571 347 G C 0.022 174.918 174.900 -0.008 0.000 1.370 347 G CA 0.463 45.559 45.100 -0.007 0.000 0.856 347 G HN 0.916 nan 8.290 nan 0.000 0.538 348 D N 0.223 120.664 120.400 0.067 0.000 2.149 348 D HA -0.106 4.531 4.640 -0.006 0.000 0.198 348 D C 2.247 178.582 176.300 0.059 0.000 0.990 348 D CA 1.515 55.591 54.000 0.126 0.000 0.839 348 D CB -0.112 40.741 40.800 0.088 0.000 0.948 348 D HN 0.357 nan 8.370 nan 0.000 0.460 349 N N 0.531 119.225 118.700 -0.011 0.000 2.453 349 N HA -0.097 4.639 4.740 -0.006 0.000 0.183 349 N C 1.635 177.078 175.510 -0.111 0.000 1.041 349 N CA 0.148 53.174 53.050 -0.040 0.000 0.900 349 N CB -0.126 38.338 38.487 -0.038 0.000 0.961 349 N HN 0.279 nan 8.380 nan 0.000 0.443 350 R N -0.213 120.140 120.500 -0.244 0.000 2.091 350 R HA -0.152 4.184 4.340 -0.006 0.000 0.238 350 R C 1.184 177.263 176.300 -0.368 0.000 1.136 350 R CA 1.416 57.282 56.100 -0.390 0.000 0.959 350 R CB -0.086 29.805 30.300 -0.683 0.000 0.856 350 R HN 0.225 nan 8.270 nan 0.000 0.437 351 Y N -0.008 120.286 120.300 -0.010 0.000 2.269 351 Y HA -0.014 4.531 4.550 -0.008 0.000 0.294 351 Y C 2.263 178.154 175.900 -0.015 0.000 1.120 351 Y CA 0.280 58.374 58.100 -0.010 0.000 1.159 351 Y CB -0.150 38.305 38.460 -0.008 0.000 1.024 351 Y HN -0.017 nan 8.280 nan 0.000 0.532 352 I N 0.095 120.732 120.570 0.111 0.000 2.179 352 I HA -0.255 3.911 4.170 -0.006 0.000 0.242 352 I C 2.227 178.350 176.117 0.011 0.000 1.088 352 I CA 1.458 62.787 61.300 0.047 0.000 1.357 352 I CB -0.691 37.322 38.000 0.021 0.000 1.051 352 I HN 0.245 nan 8.210 nan 0.000 0.409 353 R N 0.768 121.259 120.500 -0.016 0.000 2.115 353 R HA -0.009 4.327 4.340 -0.006 0.000 0.230 353 R C 2.225 178.516 176.300 -0.014 0.000 1.111 353 R CA 1.264 57.347 56.100 -0.028 0.000 0.976 353 R CB -0.692 29.577 30.300 -0.051 0.000 0.870 353 R HN 0.348 nan 8.270 nan 0.000 0.445 354 A N 1.074 123.891 122.820 -0.005 0.000 1.972 354 A HA -0.099 4.217 4.320 -0.006 0.000 0.219 354 A C 2.041 179.641 177.584 0.027 0.000 1.169 354 A CA 1.528 53.572 52.037 0.012 0.000 0.635 354 A CB -0.371 18.649 19.000 0.032 0.000 0.810 354 A HN 0.208 nan 8.150 nan 0.000 0.446 355 V N -3.714 116.221 119.914 0.035 0.000 3.620 355 V HA 0.521 4.638 4.120 -0.006 0.000 0.286 355 V C 1.211 177.314 176.094 0.015 0.000 1.288 355 V CA 0.689 63.006 62.300 0.028 0.000 1.178 355 V CB -0.907 30.935 31.823 0.032 0.000 0.986 355 V HN 1.437 nan 8.190 nan 0.000 0.431 356 G N -0.296 108.509 108.800 0.009 0.000 2.157 356 G HA2 -0.198 3.758 3.960 -0.006 0.000 0.239 356 G HA3 -0.198 3.758 3.960 -0.006 0.000 0.239 356 G C 0.004 174.904 174.900 0.000 0.000 0.982 356 G CA -0.062 45.042 45.100 0.007 0.000 0.650 356 G HN 0.805 nan 8.290 nan 0.000 0.527 357 V N 2.215 122.120 119.914 -0.014 0.000 2.461 357 V HA 0.420 4.536 4.120 -0.006 0.000 0.275 357 V C -1.357 174.701 176.094 -0.060 0.000 1.047 357 V CA -1.400 60.874 62.300 -0.043 0.000 0.955 357 V CB 1.277 33.067 31.823 -0.056 0.000 0.988 357 V HN 0.148 nan 8.190 nan 0.000 0.471 358 P HA 0.417 nan 4.420 nan 0.000 0.268 358 P C -0.545 176.671 177.300 -0.141 0.000 1.205 358 P CA 0.212 63.265 63.100 -0.079 0.000 0.771 358 P CB 0.725 32.401 31.700 -0.040 0.000 0.858 359 A N 2.649 125.412 122.820 -0.094 0.000 2.610 359 A HA 0.765 5.081 4.320 -0.006 0.000 0.291 359 A C -1.716 175.817 177.584 -0.085 0.000 1.086 359 A CA -0.567 51.412 52.037 -0.097 0.000 0.677 359 A CB 0.988 19.944 19.000 -0.072 0.000 1.278 359 A HN 0.417 nan 8.150 nan 0.000 0.414 360 L N 0.357 121.529 121.223 -0.085 0.000 2.333 360 L HA 0.760 5.096 4.340 -0.006 0.000 0.263 360 L C 0.503 177.359 176.870 -0.024 0.000 1.014 360 L CA -0.926 53.849 54.840 -0.108 0.000 0.820 360 L CB 2.544 44.446 42.059 -0.261 0.000 1.352 360 L HN 0.924 nan 8.230 nan 0.000 0.421 361 G N 0.967 109.770 108.800 0.005 0.000 2.368 361 G HA2 0.616 4.572 3.960 -0.006 0.000 0.320 361 G HA3 0.616 4.572 3.960 -0.006 0.000 0.320 361 G C -1.711 173.313 174.900 0.206 0.000 1.158 361 G CA -0.120 45.029 45.100 0.082 0.000 0.912 361 G HN 0.323 nan 8.290 nan 0.000 0.456 362 F N 1.969 121.962 119.950 0.072 0.000 2.622 362 F HA 0.612 5.138 4.527 -0.002 0.000 0.318 362 F C -0.844 175.063 175.800 0.179 0.000 1.135 362 F CA -0.918 57.161 58.000 0.132 0.000 1.015 362 F CB 1.978 41.106 39.000 0.212 0.000 1.275 362 F HN 0.390 nan 8.300 nan 0.000 0.457 363 S N 6.493 121.876 115.700 -0.529 0.000 2.594 363 S HA 0.462 4.928 4.470 -0.006 0.000 0.296 363 S C -2.741 171.331 174.600 -0.879 0.000 1.124 363 S CA -1.096 56.800 58.200 -0.506 0.000 1.011 363 S CB 2.142 65.240 63.200 -0.170 0.000 1.016 363 S HN 0.477 nan 8.310 nan 0.000 0.485 364 P HA 0.192 nan 4.420 nan 0.000 0.226 364 P C -1.014 176.153 177.300 -0.222 0.000 1.783 364 P CA 0.045 62.798 63.100 -0.579 0.000 0.980 364 P CB -0.476 31.005 31.700 -0.365 0.000 1.967 365 M N 3.036 122.525 119.600 -0.184 0.000 2.023 365 M HA 0.231 4.707 4.480 -0.006 0.000 0.325 365 M C 0.281 176.560 176.300 -0.034 0.000 0.963 365 M CA -0.542 54.720 55.300 -0.063 0.000 0.928 365 M CB 1.417 33.994 32.600 -0.038 0.000 1.429 365 M HN 0.063 nan 8.290 nan 0.000 0.404 366 N N 2.191 120.886 118.700 -0.009 0.000 2.525 366 N HA 0.511 5.247 4.740 -0.006 0.000 0.288 366 N C -0.146 175.367 175.510 0.005 0.000 1.242 366 N CA -0.626 52.427 53.050 0.005 0.000 0.905 366 N CB 0.871 39.367 38.487 0.015 0.000 1.258 366 N HN 0.450 nan 8.380 nan 0.000 0.551 367 R N -1.757 118.744 120.500 0.002 0.000 3.502 367 R HA -0.123 4.213 4.340 -0.006 0.000 0.266 367 R C -0.841 175.458 176.300 -0.001 0.000 1.077 367 R CA 0.715 56.811 56.100 -0.006 0.000 0.718 367 R CB -2.948 27.339 30.300 -0.022 0.000 1.120 367 R HN 0.805 nan 8.270 nan 0.000 0.457 368 T N 1.898 116.455 114.554 0.005 0.000 2.879 368 T HA 0.427 4.773 4.350 -0.006 0.000 0.290 368 T C -1.939 172.762 174.700 0.001 0.000 0.993 368 T CA -1.029 61.078 62.100 0.010 0.000 0.975 368 T CB 2.706 71.584 68.868 0.017 0.000 0.981 368 T HN 0.015 nan 8.240 nan 0.000 0.439 369 P HA 0.191 nan 4.420 nan 0.000 0.269 369 P C -0.611 176.679 177.300 -0.017 0.000 1.215 369 P CA -0.382 62.712 63.100 -0.011 0.000 0.780 369 P CB 0.558 32.249 31.700 -0.016 0.000 0.898 370 V N 3.940 123.842 119.914 -0.020 0.000 2.352 370 V HA 0.057 4.173 4.120 -0.006 0.000 0.253 370 V C 1.225 177.296 176.094 -0.037 0.000 1.083 370 V CA 0.292 62.575 62.300 -0.028 0.000 0.993 370 V CB -0.420 31.386 31.823 -0.028 0.000 1.111 370 V HN 0.451 nan 8.190 nan 0.000 0.490 371 L N 5.486 126.686 121.223 -0.039 0.000 3.069 371 L HA 0.337 4.674 4.340 -0.006 0.000 0.271 371 L C 0.627 177.481 176.870 -0.026 0.000 1.201 371 L CA -0.235 54.579 54.840 -0.044 0.000 1.015 371 L CB 0.476 42.499 42.059 -0.061 0.000 1.371 371 L HN 0.588 nan 8.230 nan 0.000 0.574 372 L N -1.557 119.639 121.223 -0.046 0.000 2.559 372 L HA 0.090 4.426 4.340 -0.006 0.000 0.282 372 L C 0.528 177.406 176.870 0.014 0.000 1.232 372 L CA 0.302 55.118 54.840 -0.040 0.000 0.885 372 L CB -0.331 41.630 42.059 -0.162 0.000 1.131 372 L HN 0.443 nan 8.230 nan 0.000 0.498 373 H N -0.896 118.176 119.070 0.003 0.000 3.211 373 H HA -0.165 4.386 4.556 -0.008 0.000 0.240 373 H C -0.531 174.809 175.328 0.020 0.000 1.148 373 H CA 0.732 56.787 56.048 0.012 0.000 1.160 373 H CB -1.150 28.621 29.762 0.015 0.000 1.232 373 H HN 0.819 nan 8.280 nan 0.000 0.321 374 D N 0.261 120.732 120.400 0.117 0.000 2.340 374 D HA 0.183 4.819 4.640 -0.006 0.000 0.243 374 D C 0.495 176.827 176.300 0.053 0.000 0.988 374 D CA -0.601 53.448 54.000 0.080 0.000 0.959 374 D CB 0.724 41.523 40.800 -0.002 0.000 1.226 374 D HN 0.435 nan 8.370 nan 0.000 0.509 375 H N -1.137 117.951 119.070 0.031 0.000 2.871 375 H HA 0.133 4.680 4.556 -0.014 0.000 0.355 375 H C -0.229 175.111 175.328 0.020 0.000 1.092 375 H CA -0.067 55.994 56.048 0.021 0.000 1.420 375 H CB 0.296 30.067 29.762 0.015 0.000 1.400 375 H HN 0.136 nan 8.280 nan 0.000 0.604 376 D N -0.630 119.738 120.400 -0.052 0.000 2.911 376 D HA -0.229 4.407 4.640 -0.006 0.000 0.227 376 D C -0.153 176.079 176.300 -0.113 0.000 1.164 376 D CA 1.210 55.154 54.000 -0.094 0.000 0.782 376 D CB -1.228 39.499 40.800 -0.121 0.000 1.094 376 D HN 0.872 nan 8.370 nan 0.000 0.425 377 E N 0.722 120.877 120.200 -0.076 0.000 2.529 377 E HA 0.021 4.367 4.350 -0.006 0.000 0.259 377 E C 0.639 177.222 176.600 -0.029 0.000 0.966 377 E CA 0.409 56.783 56.400 -0.044 0.000 0.937 377 E CB 0.489 30.185 29.700 -0.007 0.000 0.923 377 E HN 0.406 nan 8.360 nan 0.000 0.468 378 R N 2.805 123.292 120.500 -0.022 0.000 2.692 378 R HA 0.612 4.949 4.340 -0.006 0.000 0.269 378 R C -1.980 174.326 176.300 0.009 0.000 1.030 378 R CA -1.045 55.048 56.100 -0.012 0.000 0.882 378 R CB 0.736 31.029 30.300 -0.012 0.000 1.250 378 R HN 0.350 nan 8.270 nan 0.000 0.465 379 L N 0.992 122.224 121.223 0.015 0.000 2.464 379 L HA 0.403 4.739 4.340 -0.006 0.000 0.266 379 L C -0.954 175.956 176.870 0.066 0.000 0.965 379 L CA -0.577 54.297 54.840 0.055 0.000 0.833 379 L CB 2.047 44.145 42.059 0.065 0.000 1.296 379 L HN 0.776 nan 8.230 nan 0.000 0.405 380 H N 3.225 122.318 119.070 0.040 0.000 2.732 380 H HA 0.095 4.648 4.556 -0.004 0.000 0.351 380 H C 0.552 175.932 175.328 0.086 0.000 1.090 380 H CA 1.009 57.083 56.048 0.044 0.000 1.431 380 H CB 1.333 31.117 29.762 0.037 0.000 1.447 380 H HN 0.898 nan 8.280 nan 0.000 0.582 381 E N 3.367 123.322 120.200 -0.409 0.000 2.204 381 E HA -0.131 4.215 4.350 -0.006 0.000 0.195 381 E C 1.683 178.377 176.600 0.156 0.000 0.990 381 E CA 0.955 57.307 56.400 -0.079 0.000 0.821 381 E CB -0.003 29.604 29.700 -0.155 0.000 0.750 381 E HN 0.580 nan 8.360 nan 0.000 0.477 382 A N 1.460 124.453 122.820 0.289 0.000 1.929 382 A HA -0.033 4.283 4.320 -0.006 0.000 0.216 382 A C 2.462 180.177 177.584 0.217 0.000 1.176 382 A CA 1.095 53.309 52.037 0.295 0.000 0.628 382 A CB -0.535 18.663 19.000 0.330 0.000 0.816 382 A HN 0.187 nan 8.150 nan 0.000 0.444 383 V N -1.039 119.030 119.914 0.259 0.000 2.358 383 V HA -0.225 3.892 4.120 -0.006 0.000 0.246 383 V C 2.259 178.424 176.094 0.118 0.000 1.047 383 V CA 2.039 64.426 62.300 0.145 0.000 1.035 383 V CB -0.955 30.952 31.823 0.141 0.000 0.658 383 V HN 0.661 nan 8.190 nan 0.000 0.452 384 F N 0.514 120.499 119.950 0.058 0.000 2.095 384 F HA -0.202 4.329 4.527 0.007 0.000 0.298 384 F C 2.027 177.858 175.800 0.051 0.000 1.104 384 F CA 1.790 59.816 58.000 0.043 0.000 1.232 384 F CB -0.303 38.710 39.000 0.021 0.000 0.987 384 F HN 0.032 nan 8.300 nan 0.000 0.475 385 L N -0.036 121.166 121.223 -0.035 0.000 2.056 385 L HA -0.171 4.165 4.340 -0.006 0.000 0.207 385 L C 2.691 179.481 176.870 -0.133 0.000 1.078 385 L CA 1.319 56.090 54.840 -0.115 0.000 0.749 385 L CB -0.600 41.501 42.059 0.069 0.000 0.901 385 L HN 0.046 nan 8.230 nan 0.000 0.433 386 R N -0.254 120.209 120.500 -0.061 0.000 2.120 386 R HA -0.110 4.226 4.340 -0.006 0.000 0.234 386 R C 2.315 178.559 176.300 -0.094 0.000 1.123 386 R CA 1.100 57.167 56.100 -0.055 0.000 0.975 386 R CB -0.570 29.719 30.300 -0.020 0.000 0.866 386 R HN 0.442 nan 8.270 nan 0.000 0.446 387 G N 0.756 109.470 108.800 -0.142 0.000 2.418 387 G HA2 -0.235 3.721 3.960 -0.006 0.000 0.217 387 G HA3 -0.235 3.721 3.960 -0.006 0.000 0.217 387 G C 1.504 176.357 174.900 -0.078 0.000 1.158 387 G CA 1.041 46.057 45.100 -0.140 0.000 0.771 387 G HN 0.318 nan 8.290 nan 0.000 0.545 388 V N -0.285 119.509 119.914 -0.199 0.000 2.343 388 V HA -0.153 3.963 4.120 -0.006 0.000 0.247 388 V C 2.149 178.242 176.094 -0.002 0.000 1.051 388 V CA 2.583 64.835 62.300 -0.079 0.000 1.036 388 V CB -0.660 31.046 31.823 -0.194 0.000 0.654 388 V HN 0.183 nan 8.190 nan 0.000 0.451 389 D N 0.744 121.115 120.400 -0.048 0.000 2.123 389 D HA -0.132 4.504 4.640 -0.006 0.000 0.196 389 D C 2.128 178.408 176.300 -0.034 0.000 0.992 389 D CA 2.197 56.178 54.000 -0.030 0.000 0.833 389 D CB -0.309 40.467 40.800 -0.039 0.000 0.954 389 D HN 0.559 nan 8.370 nan 0.000 0.455 390 I N -0.026 120.502 120.570 -0.071 0.000 2.179 390 I HA -0.305 3.862 4.170 -0.006 0.000 0.242 390 I C 2.117 178.159 176.117 -0.124 0.000 1.088 390 I CA 1.057 62.278 61.300 -0.131 0.000 1.357 390 I CB -0.267 37.637 38.000 -0.159 0.000 1.051 390 I HN -0.005 nan 8.210 nan 0.000 0.409 391 Y N 0.652 120.966 120.300 0.023 0.000 2.333 391 Y HA -0.201 4.345 4.550 -0.008 0.000 0.290 391 Y C 2.765 178.668 175.900 0.004 0.000 1.144 391 Y CA 1.382 59.503 58.100 0.035 0.000 1.228 391 Y CB -1.090 37.399 38.460 0.047 0.000 0.985 391 Y HN 0.129 nan 8.280 nan 0.000 0.542 392 T N -0.434 114.195 114.554 0.126 0.000 2.915 392 T HA -0.101 4.245 4.350 -0.006 0.000 0.269 392 T C 1.951 176.669 174.700 0.030 0.000 1.071 392 T CA 0.976 63.115 62.100 0.066 0.000 1.132 392 T CB -0.027 68.862 68.868 0.035 0.000 0.878 392 T HN 0.294 nan 8.240 nan 0.000 0.479 393 R N 0.149 120.647 120.500 -0.004 0.000 2.156 393 R HA 0.268 4.604 4.340 -0.006 0.000 0.207 393 R C 2.310 178.581 176.300 -0.047 0.000 1.040 393 R CA 0.397 56.472 56.100 -0.040 0.000 1.013 393 R CB -0.316 29.935 30.300 -0.081 0.000 0.931 393 R HN 0.368 nan 8.270 nan 0.000 0.465 394 L N 0.498 121.693 121.223 -0.046 0.000 2.072 394 L HA -0.155 4.181 4.340 -0.006 0.000 0.205 394 L C 2.083 178.992 176.870 0.065 0.000 1.079 394 L CA 0.754 55.568 54.840 -0.043 0.000 0.752 394 L CB -0.325 41.709 42.059 -0.042 0.000 0.906 394 L HN 0.073 nan 8.230 nan 0.000 0.436 395 L N 0.021 121.312 121.223 0.112 0.000 2.017 395 L HA -0.128 4.208 4.340 -0.006 0.000 0.208 395 L C -0.161 176.761 176.870 0.085 0.000 1.073 395 L CA 2.177 57.087 54.840 0.117 0.000 0.745 395 L CB -2.163 39.962 42.059 0.111 0.000 0.894 395 L HN 0.125 nan 8.230 nan 0.000 0.432 396 P HA -0.154 nan 4.420 nan 0.000 0.216 396 P C 1.538 178.867 177.300 0.047 0.000 1.150 396 P CA 1.824 64.950 63.100 0.043 0.000 0.837 396 P CB -0.024 31.689 31.700 0.022 0.000 0.786 397 A N -0.738 122.106 122.820 0.039 0.000 1.873 397 A HA -0.124 4.192 4.320 -0.006 0.000 0.215 397 A C 2.207 179.850 177.584 0.098 0.000 1.186 397 A CA 1.311 53.369 52.037 0.035 0.000 0.616 397 A CB -1.553 17.444 19.000 -0.005 0.000 0.823 397 A HN 0.099 nan 8.150 nan 0.000 0.442 398 L N -0.842 120.476 121.223 0.159 0.000 2.056 398 L HA -0.122 4.215 4.340 -0.006 0.000 0.207 398 L C 2.819 179.860 176.870 0.286 0.000 1.078 398 L CA 1.045 56.060 54.840 0.292 0.000 0.749 398 L CB -0.397 41.829 42.059 0.279 0.000 0.901 398 L HN 0.409 nan 8.230 nan 0.000 0.433 399 A N -1.513 121.413 122.820 0.176 0.000 2.235 399 A HA 0.008 4.324 4.320 -0.006 0.000 0.208 399 A C 2.002 179.657 177.584 0.118 0.000 1.172 399 A CA 0.862 52.987 52.037 0.148 0.000 0.786 399 A CB -0.152 18.906 19.000 0.097 0.000 0.804 399 A HN 0.328 nan 8.150 nan 0.000 0.479 400 S N -0.608 115.152 115.700 0.099 0.000 2.578 400 S HA 0.191 4.657 4.470 -0.006 0.000 0.231 400 S C 0.264 174.881 174.600 0.027 0.000 0.994 400 S CA -0.342 57.891 58.200 0.054 0.000 0.956 400 S CB 0.306 63.524 63.200 0.030 0.000 0.870 400 S HN 0.196 nan 8.310 nan 0.000 0.494 401 V N 4.957 124.892 119.914 0.035 0.000 2.557 401 V HA 0.088 4.204 4.120 -0.006 0.000 0.301 401 V C -1.810 174.238 176.094 -0.077 0.000 1.026 401 V CA -1.153 61.092 62.300 -0.092 0.000 1.137 401 V CB -0.238 31.401 31.823 -0.306 0.000 0.917 401 V HN 0.247 nan 8.190 nan 0.000 0.484 402 P HA 0.223 nan 4.420 nan 0.000 0.271 402 P C -0.300 176.965 177.300 -0.060 0.000 1.233 402 P CA -0.368 62.698 63.100 -0.057 0.000 0.789 402 P CB 0.368 32.033 31.700 -0.059 0.000 0.951 403 A N 1.594 124.401 122.820 -0.022 0.000 2.580 403 A HA 0.076 4.392 4.320 -0.006 0.000 0.244 403 A C 0.217 177.784 177.584 -0.028 0.000 1.045 403 A CA 0.355 52.389 52.037 -0.006 0.000 0.761 403 A CB -0.984 18.019 19.000 0.005 0.000 0.962 403 A HN 0.463 nan 8.150 nan 0.000 0.512 404 L N 3.763 124.976 121.223 -0.015 0.000 2.360 404 L HA 0.530 4.866 4.340 -0.006 0.000 0.271 404 L C -1.195 175.673 176.870 -0.004 0.000 1.057 404 L CA -1.555 53.266 54.840 -0.033 0.000 0.803 404 L CB 0.851 42.894 42.059 -0.026 0.000 1.207 404 L HN 0.761 nan 8.230 nan 0.000 0.445 405 P HA 0.000 nan 4.420 nan 0.000 0.216 405 P CA 0.000 63.100 63.100 0.000 0.000 0.800 405 P CB 0.000 31.695 31.700 -0.009 0.000 0.726