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 2qkp_1_C DATA FIRST_RESID 314 DATA SEQUENCE LDRTTQQPFG NGYLSVEQAN LILNHLPLEI TFVNKDDIFQ YYNDSVPAAE DATA SEQUENCE MVFKRTPSQV GRNVELCHPP KVLDKVKKVF ELLRNGQRDK VNMWFQSERL DATA SEQUENCE GKFVYVTYAA VRDQAGDFQG VLEYVQDIKP FFELDSEF 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 314 L HA 0.000 nan 4.340 nan 0.000 0.249 314 L C 0.000 176.877 176.870 0.011 0.000 1.165 314 L CA 0.000 54.846 54.840 0.009 0.000 0.813 314 L CB 0.000 42.063 42.059 0.007 0.000 0.961 315 D N 0.133 120.542 120.400 0.015 0.000 2.469 315 D HA 0.193 4.837 4.640 0.006 0.000 0.215 315 D C 1.597 177.915 176.300 0.030 0.000 1.154 315 D CA -0.139 53.873 54.000 0.020 0.000 0.832 315 D CB 0.623 41.433 40.800 0.017 0.000 1.008 315 D HN 0.195 nan 8.370 nan 0.000 0.506 316 R N 0.373 120.889 120.500 0.027 0.000 2.200 316 R HA -0.085 4.259 4.340 0.006 0.000 0.234 316 R C 1.965 178.285 176.300 0.034 0.000 1.127 316 R CA 1.498 57.618 56.100 0.032 0.000 0.989 316 R CB -0.158 30.156 30.300 0.024 0.000 0.869 316 R HN 0.110 nan 8.270 nan 0.000 0.459 317 T N -3.204 111.367 114.554 0.029 0.000 3.069 317 T HA 0.078 4.431 4.350 0.006 0.000 0.252 317 T C 0.604 175.328 174.700 0.039 0.000 1.053 317 T CA -0.238 61.879 62.100 0.029 0.000 0.964 317 T CB 0.308 69.188 68.868 0.020 0.000 1.005 317 T HN -0.144 nan 8.240 nan 0.000 0.532 318 T N 3.963 118.542 114.554 0.042 0.000 2.834 318 T HA 0.187 4.540 4.350 0.006 0.000 0.298 318 T C 0.080 174.823 174.700 0.071 0.000 0.966 318 T CA -0.383 61.741 62.100 0.041 0.000 1.141 318 T CB 0.788 69.674 68.868 0.029 0.000 0.905 318 T HN 0.279 nan 8.240 nan 0.000 0.535 319 Q N 3.460 123.300 119.800 0.067 0.000 2.311 319 Q HA 0.187 4.531 4.340 0.006 0.000 0.272 319 Q C 0.318 176.379 176.000 0.101 0.000 1.012 319 Q CA 0.179 56.055 55.803 0.123 0.000 0.891 319 Q CB 0.730 29.516 28.738 0.080 0.000 1.201 319 Q HN 0.801 nan 8.270 nan 0.000 0.391 320 Q N 1.134 121.056 119.800 0.203 0.000 2.511 320 Q HA 0.651 4.995 4.340 0.006 0.000 0.289 320 Q C -2.829 173.299 176.000 0.213 0.000 1.021 320 Q CA -2.417 53.472 55.803 0.144 0.000 0.785 320 Q CB 1.552 30.340 28.738 0.083 0.000 1.472 320 Q HN 0.143 nan 8.270 nan 0.000 0.411 321 P HA 0.122 nan 4.420 nan 0.000 0.263 321 P C -1.507 175.771 177.300 -0.036 0.000 1.195 321 P CA 0.571 63.708 63.100 0.061 0.000 0.762 321 P CB 0.051 31.734 31.700 -0.029 0.000 0.799 322 F N 2.089 122.060 119.950 0.036 0.000 2.588 322 F HA 0.489 5.020 4.527 0.006 0.000 0.314 322 F C 1.121 176.915 175.800 -0.011 0.000 1.134 322 F CA 0.253 58.252 58.000 -0.002 0.000 0.961 322 F CB 1.935 40.925 39.000 -0.016 0.000 1.239 322 F HN 0.597 nan 8.300 nan 0.000 0.448 323 G N 3.273 112.169 108.800 0.159 0.000 2.611 323 G HA2 -0.356 3.608 3.960 0.006 0.000 0.301 323 G HA3 -0.356 3.608 3.960 0.006 0.000 0.301 323 G C 0.554 175.490 174.900 0.059 0.000 1.233 323 G CA 0.513 45.666 45.100 0.088 0.000 0.993 323 G HN 0.622 nan 8.290 nan 0.000 0.553 324 N N 2.703 121.428 118.700 0.042 0.000 2.276 324 N HA 0.357 5.101 4.740 0.006 0.000 0.212 324 N C 0.874 176.411 175.510 0.045 0.000 1.127 324 N CA 1.315 54.385 53.050 0.033 0.000 0.834 324 N CB 0.840 39.336 38.487 0.015 0.000 1.014 324 N HN 0.933 nan 8.380 nan 0.000 0.491 325 G N -0.302 108.537 108.800 0.066 0.000 3.255 325 G HA2 0.424 4.388 3.960 0.006 0.000 0.161 325 G HA3 0.424 4.388 3.960 0.006 0.000 0.161 325 G C -1.748 173.280 174.900 0.214 0.000 1.173 325 G CA -0.394 44.761 45.100 0.092 0.000 1.106 325 G HN 0.188 nan 8.290 nan 0.000 0.650 326 Y N -1.125 119.219 120.300 0.073 0.000 2.571 326 Y HA 0.857 5.411 4.550 0.006 0.000 0.341 326 Y C -1.339 174.610 175.900 0.082 0.000 1.076 326 Y CA -1.479 56.689 58.100 0.113 0.000 1.029 326 Y CB 1.378 39.881 38.460 0.072 0.000 1.308 326 Y HN 0.506 nan 8.280 nan 0.000 0.461 327 L N 2.530 123.920 121.223 0.277 0.000 2.469 327 L HA 0.658 5.002 4.340 0.006 0.000 0.256 327 L C -0.431 176.537 176.870 0.162 0.000 1.006 327 L CA -1.190 53.667 54.840 0.028 0.000 0.832 327 L CB 2.857 44.657 42.059 -0.431 0.000 1.421 327 L HN 0.924 nan 8.230 nan 0.000 0.410 328 S N -0.371 115.364 115.700 0.058 0.000 2.652 328 S HA 0.362 4.836 4.470 0.006 0.000 0.270 328 S C 0.988 175.601 174.600 0.022 0.000 1.243 328 S CA -0.773 57.478 58.200 0.086 0.000 0.999 328 S CB 1.766 64.996 63.200 0.051 0.000 0.973 328 S HN 0.334 nan 8.310 nan 0.000 0.544 329 V N 1.454 121.425 119.914 0.095 0.000 2.282 329 V HA -0.220 3.904 4.120 0.006 0.000 0.249 329 V C 2.811 178.894 176.094 -0.017 0.000 1.057 329 V CA 2.507 64.843 62.300 0.061 0.000 1.032 329 V CB -1.218 30.657 31.823 0.086 0.000 0.645 329 V HN 1.074 nan 8.190 nan 0.000 0.447 330 E N -0.327 119.869 120.200 -0.007 0.000 2.070 330 E HA -0.326 4.028 4.350 0.006 0.000 0.197 330 E C 2.255 178.825 176.600 -0.050 0.000 1.004 330 E CA 2.077 58.468 56.400 -0.016 0.000 0.805 330 E CB -0.091 29.606 29.700 -0.005 0.000 0.744 330 E HN 0.725 nan 8.360 nan 0.000 0.451 331 Q N -0.312 119.438 119.800 -0.085 0.000 2.083 331 Q HA -0.059 4.284 4.340 0.006 0.000 0.198 331 Q C 2.198 178.083 176.000 -0.193 0.000 0.969 331 Q CA 1.128 56.854 55.803 -0.129 0.000 0.838 331 Q CB -0.096 28.559 28.738 -0.139 0.000 0.900 331 Q HN 0.335 nan 8.270 nan 0.000 0.436 332 A N 1.457 124.094 122.820 -0.306 0.000 1.908 332 A HA -0.276 4.048 4.320 0.006 0.000 0.218 332 A C 1.843 179.323 177.584 -0.173 0.000 1.181 332 A CA 1.908 53.714 52.037 -0.386 0.000 0.627 332 A CB -0.769 17.808 19.000 -0.706 0.000 0.818 332 A HN 0.376 nan 8.150 nan 0.000 0.445 333 N N -0.084 118.558 118.700 -0.096 0.000 2.120 333 N HA -0.099 4.645 4.740 0.006 0.000 0.188 333 N C 1.549 177.079 175.510 0.033 0.000 1.024 333 N CA 1.675 54.721 53.050 -0.008 0.000 0.852 333 N CB -0.385 38.110 38.487 0.013 0.000 1.003 333 N HN 0.471 nan 8.380 nan 0.000 0.424 334 L N 0.022 121.254 121.223 0.015 0.000 2.046 334 L HA -0.129 4.214 4.340 0.006 0.000 0.208 334 L C 2.210 179.151 176.870 0.119 0.000 1.077 334 L CA 0.913 55.800 54.840 0.079 0.000 0.747 334 L CB -0.416 41.630 42.059 -0.021 0.000 0.896 334 L HN 0.253 nan 8.230 nan 0.000 0.432 335 I N -0.357 120.208 120.570 -0.010 0.000 2.163 335 I HA -0.343 3.831 4.170 0.006 0.000 0.243 335 I C 2.424 178.577 176.117 0.059 0.000 1.085 335 I CA 1.490 62.783 61.300 -0.011 0.000 1.347 335 I CB -0.261 37.681 38.000 -0.097 0.000 1.044 335 I HN 0.205 nan 8.210 nan 0.000 0.408 336 L N 0.471 121.725 121.223 0.051 0.000 2.131 336 L HA -0.222 4.121 4.340 0.006 0.000 0.210 336 L C 2.014 178.961 176.870 0.127 0.000 1.092 336 L CA 1.175 56.075 54.840 0.099 0.000 0.759 336 L CB -0.630 41.516 42.059 0.145 0.000 0.903 336 L HN 0.331 nan 8.230 nan 0.000 0.435 337 N N -1.143 117.635 118.700 0.129 0.000 2.457 337 N HA -0.107 4.637 4.740 0.006 0.000 0.180 337 N C 1.300 176.793 175.510 -0.028 0.000 1.050 337 N CA 0.878 53.967 53.050 0.064 0.000 0.906 337 N CB -0.101 38.416 38.487 0.050 0.000 0.968 337 N HN 0.425 nan 8.380 nan 0.000 0.445 338 H N -0.732 118.347 119.070 0.014 0.000 2.586 338 H HA 0.325 4.884 4.556 0.006 0.000 0.273 338 H C 0.225 175.559 175.328 0.010 0.000 0.997 338 H CA -0.256 55.796 56.048 0.007 0.000 1.177 338 H CB 0.401 30.159 29.762 -0.006 0.000 1.471 338 H HN 0.009 nan 8.280 nan 0.000 0.538 339 L N 2.590 123.876 121.223 0.105 0.000 2.452 339 L HA 0.156 4.500 4.340 0.006 0.000 0.267 339 L C -1.336 175.567 176.870 0.056 0.000 1.188 339 L CA -1.598 53.283 54.840 0.068 0.000 0.821 339 L CB 0.618 42.708 42.059 0.051 0.000 1.102 339 L HN 0.057 nan 8.230 nan 0.000 0.470 340 P HA 0.188 nan 4.420 nan 0.000 0.226 340 P C -0.963 176.376 177.300 0.065 0.000 1.758 340 P CA 0.337 63.466 63.100 0.048 0.000 0.896 340 P CB -0.098 31.634 31.700 0.053 0.000 1.784 341 L N -0.682 120.588 121.223 0.078 0.000 2.434 341 L HA 0.415 4.759 4.340 0.006 0.000 0.260 341 L C 0.089 177.029 176.870 0.117 0.000 0.983 341 L CA -0.913 53.998 54.840 0.118 0.000 0.820 341 L CB 2.786 44.939 42.059 0.157 0.000 1.361 341 L HN -0.158 nan 8.230 nan 0.000 0.410 342 E N 3.262 123.537 120.200 0.125 0.000 2.089 342 E HA 0.444 4.798 4.350 0.006 0.000 0.284 342 E C -0.951 175.771 176.600 0.203 0.000 1.023 342 E CA -0.163 56.319 56.400 0.138 0.000 0.819 342 E CB 1.353 31.113 29.700 0.101 0.000 1.076 342 E HN 0.334 nan 8.360 nan 0.000 0.396 343 I N 2.680 123.385 120.570 0.226 0.000 2.377 343 I HA 0.241 4.415 4.170 0.006 0.000 0.293 343 I C -0.028 176.285 176.117 0.326 0.000 0.987 343 I CA -0.398 61.084 61.300 0.303 0.000 1.185 343 I CB 1.772 39.971 38.000 0.333 0.000 1.341 343 I HN 0.340 nan 8.210 nan 0.000 0.455 344 T N 5.888 120.683 114.554 0.402 0.000 2.861 344 T HA 0.483 4.837 4.350 0.006 0.000 0.287 344 T C -1.047 174.038 174.700 0.642 0.000 1.003 344 T CA -0.448 61.958 62.100 0.511 0.000 0.977 344 T CB 1.607 70.692 68.868 0.363 0.000 0.996 344 T HN 0.268 nan 8.240 nan 0.000 0.448 345 F N 3.361 123.663 119.950 0.587 0.000 2.518 345 F HA 0.705 5.236 4.527 0.006 0.000 0.323 345 F C -1.294 174.805 175.800 0.499 0.000 1.129 345 F CA -1.004 57.283 58.000 0.479 0.000 0.920 345 F CB 1.173 40.429 39.000 0.426 0.000 1.160 345 F HN 0.300 nan 8.300 nan 0.000 0.440 346 V N 6.745 126.466 119.914 -0.320 0.000 2.448 346 V HA 0.323 4.446 4.120 0.006 0.000 0.295 346 V C -0.337 175.320 176.094 -0.728 0.000 1.025 346 V CA -0.832 61.354 62.300 -0.189 0.000 0.859 346 V CB 1.473 33.469 31.823 0.289 0.000 0.988 346 V HN 0.862 nan 8.190 nan 0.000 0.431 347 N N 4.501 122.894 118.700 -0.513 0.000 2.374 347 N HA 0.191 4.935 4.740 0.006 0.000 0.284 347 N C 0.931 176.382 175.510 -0.097 0.000 1.280 347 N CA -0.509 52.292 53.050 -0.414 0.000 0.963 347 N CB 0.279 38.727 38.487 -0.065 0.000 1.141 347 N HN 0.637 nan 8.380 nan 0.000 0.565 348 K N -1.956 118.444 120.400 -0.000 0.000 2.365 348 K HA -0.020 4.303 4.320 0.006 0.000 0.199 348 K C -0.424 176.289 176.600 0.188 0.000 1.045 348 K CA 1.062 57.431 56.287 0.138 0.000 0.962 348 K CB -0.126 32.451 32.500 0.129 0.000 0.759 348 K HN 0.386 nan 8.250 nan 0.000 0.469 349 D N 2.010 122.477 120.400 0.112 0.000 2.325 349 D HA -0.014 4.630 4.640 0.006 0.000 0.225 349 D C -0.449 175.900 176.300 0.082 0.000 1.096 349 D CA 0.251 54.307 54.000 0.094 0.000 0.844 349 D CB 0.117 40.958 40.800 0.069 0.000 0.925 349 D HN 0.182 nan 8.370 nan 0.000 0.513 350 D N 0.346 120.812 120.400 0.109 0.000 2.983 350 D HA -0.177 4.467 4.640 0.006 0.000 0.225 350 D C -0.032 176.296 176.300 0.046 0.000 1.174 350 D CA 0.540 54.587 54.000 0.078 0.000 0.831 350 D CB -0.848 39.960 40.800 0.013 0.000 1.104 350 D HN 0.319 nan 8.370 nan 0.000 0.421 351 I N 1.000 121.605 120.570 0.058 0.000 2.342 351 I HA 0.178 4.352 4.170 0.006 0.000 0.291 351 I C 0.844 177.046 176.117 0.141 0.000 1.010 351 I CA -0.765 60.583 61.300 0.081 0.000 1.308 351 I CB 0.128 38.165 38.000 0.062 0.000 1.400 351 I HN -0.041 nan 8.210 nan 0.000 0.488 352 F N 6.646 126.610 119.950 0.023 0.000 2.519 352 F HA 0.010 4.541 4.527 0.006 0.000 0.375 352 F C 1.308 177.181 175.800 0.122 0.000 1.084 352 F CA 0.369 58.410 58.000 0.069 0.000 1.147 352 F CB 0.447 39.485 39.000 0.063 0.000 1.088 352 F HN 0.625 nan 8.300 nan 0.000 0.555 353 Q N 4.940 124.723 119.800 -0.029 0.000 2.423 353 Q HA 0.080 4.423 4.340 0.006 0.000 0.231 353 Q C -1.284 174.723 176.000 0.010 0.000 0.894 353 Q CA 0.097 55.905 55.803 0.009 0.000 0.938 353 Q CB 0.749 29.629 28.738 0.238 0.000 1.079 353 Q HN 0.751 nan 8.270 nan 0.000 0.552 354 Y N 0.046 120.279 120.300 -0.111 0.000 2.474 354 Y HA 0.355 4.909 4.550 0.006 0.000 0.326 354 Y C -2.081 174.011 175.900 0.320 0.000 1.160 354 Y CA -1.300 56.831 58.100 0.051 0.000 1.056 354 Y CB 0.980 39.558 38.460 0.197 0.000 1.330 354 Y HN 0.102 nan 8.280 nan 0.000 0.447 355 Y N 3.979 123.872 120.300 -0.678 0.000 2.562 355 Y HA 0.638 5.191 4.550 0.006 0.000 0.345 355 Y C -1.030 174.335 175.900 -0.893 0.000 1.045 355 Y CA -1.320 56.400 58.100 -0.634 0.000 1.028 355 Y CB 1.006 39.483 38.460 0.028 0.000 1.297 355 Y HN 0.717 nan 8.280 nan 0.000 0.463 356 N N 0.324 118.736 118.700 -0.480 0.000 2.364 356 N HA 0.177 4.921 4.740 0.006 0.000 0.264 356 N C -1.111 174.339 175.510 -0.100 0.000 1.263 356 N CA -0.319 52.584 53.050 -0.244 0.000 0.959 356 N CB 0.889 39.410 38.487 0.056 0.000 1.204 356 N HN 0.855 nan 8.380 nan 0.000 0.550 357 D N -1.479 118.889 120.400 -0.053 0.000 2.551 357 D HA 0.256 4.900 4.640 0.006 0.000 0.294 357 D C -0.227 176.058 176.300 -0.025 0.000 1.201 357 D CA -0.282 53.700 54.000 -0.031 0.000 0.941 357 D CB -0.053 40.714 40.800 -0.054 0.000 0.995 357 D HN 0.456 nan 8.370 nan 0.000 0.502 358 S N 0.931 116.631 115.700 -0.000 0.000 2.545 358 S HA 0.157 4.630 4.470 0.006 0.000 0.232 358 S C 0.452 175.035 174.600 -0.029 0.000 1.070 358 S CA 0.154 58.332 58.200 -0.036 0.000 0.923 358 S CB 0.342 63.539 63.200 -0.006 0.000 0.806 358 S HN 0.284 nan 8.310 nan 0.000 0.506 359 V N 2.173 122.092 119.914 0.009 0.000 2.581 359 V HA 0.728 4.852 4.120 0.006 0.000 0.303 359 V C -3.023 173.082 176.094 0.018 0.000 1.041 359 V CA -2.416 59.887 62.300 0.005 0.000 0.907 359 V CB 0.950 32.776 31.823 0.004 0.000 0.994 359 V HN 0.081 nan 8.190 nan 0.000 0.442 360 P HA 0.238 nan 4.420 nan 0.000 0.266 360 P C 0.821 178.137 177.300 0.026 0.000 1.195 360 P CA 0.523 63.633 63.100 0.016 0.000 0.768 360 P CB 0.933 32.636 31.700 0.007 0.000 0.838 361 A N 3.591 126.434 122.820 0.039 0.000 1.986 361 A HA -0.208 4.116 4.320 0.006 0.000 0.220 361 A C 2.066 179.666 177.584 0.026 0.000 1.171 361 A CA 2.144 54.207 52.037 0.044 0.000 0.640 361 A CB -1.417 17.616 19.000 0.054 0.000 0.811 361 A HN 0.581 nan 8.150 nan 0.000 0.451 362 A N -0.805 122.027 122.820 0.019 0.000 2.066 362 A HA -0.028 4.296 4.320 0.006 0.000 0.218 362 A C 1.710 179.297 177.584 0.006 0.000 1.157 362 A CA 1.309 53.353 52.037 0.012 0.000 0.670 362 A CB -0.247 18.759 19.000 0.011 0.000 0.804 362 A HN 0.631 nan 8.150 nan 0.000 0.453 363 E N -0.861 119.341 120.200 0.003 0.000 2.481 363 E HA 0.200 4.554 4.350 0.006 0.000 0.198 363 E C -0.198 176.391 176.600 -0.018 0.000 1.027 363 E CA -0.372 56.023 56.400 -0.008 0.000 0.900 363 E CB 0.134 29.828 29.700 -0.010 0.000 0.993 363 E HN 0.582 nan 8.360 nan 0.000 0.482 364 M N 1.162 120.757 119.600 -0.008 0.000 2.219 364 M HA -0.000 4.483 4.480 0.006 0.000 0.353 364 M C 1.275 177.545 176.300 -0.051 0.000 1.304 364 M CA -0.191 55.098 55.300 -0.018 0.000 1.115 364 M CB 1.397 34.003 32.600 0.010 0.000 1.664 364 M HN -0.068 nan 8.290 nan 0.000 0.459 365 V N 3.579 123.408 119.914 -0.142 0.000 2.307 365 V HA -0.158 3.966 4.120 0.006 0.000 0.245 365 V C 0.285 176.243 176.094 -0.226 0.000 1.045 365 V CA 1.558 63.682 62.300 -0.293 0.000 1.024 365 V CB -0.230 31.239 31.823 -0.589 0.000 0.651 365 V HN 0.572 nan 8.190 nan 0.000 0.449 366 F N 0.823 120.800 119.950 0.045 0.000 2.434 366 F HA 0.474 5.005 4.527 0.006 0.000 0.355 366 F C 0.332 176.103 175.800 -0.048 0.000 1.115 366 F CA -1.635 56.375 58.000 0.017 0.000 1.010 366 F CB 0.497 39.520 39.000 0.038 0.000 1.234 366 F HN -0.111 nan 8.300 nan 0.000 0.439 367 K N 3.926 124.394 120.400 0.114 0.000 2.436 367 K HA 0.327 4.650 4.320 0.006 0.000 0.275 367 K C 0.150 176.683 176.600 -0.111 0.000 0.999 367 K CA -0.249 56.036 56.287 -0.002 0.000 0.980 367 K CB 0.804 33.305 32.500 0.002 0.000 0.919 367 K HN 0.477 nan 8.250 nan 0.000 0.484 368 R N 1.185 121.549 120.500 -0.227 0.000 2.686 368 R HA 0.348 4.692 4.340 0.006 0.000 0.283 368 R C -0.339 175.803 176.300 -0.263 0.000 0.978 368 R CA -0.698 55.124 56.100 -0.463 0.000 0.897 368 R CB 1.948 31.509 30.300 -1.231 0.000 1.192 368 R HN 0.827 nan 8.270 nan 0.000 0.457 369 T N -1.895 112.626 114.554 -0.054 0.000 2.893 369 T HA 0.405 4.759 4.350 0.006 0.000 0.291 369 T C -2.194 172.692 174.700 0.310 0.000 1.028 369 T CA -2.031 60.158 62.100 0.149 0.000 0.995 369 T CB 2.608 71.527 68.868 0.085 0.000 1.051 369 T HN 0.087 nan 8.240 nan 0.000 0.470 370 P HA -0.093 nan 4.420 nan 0.000 0.218 370 P C 1.644 179.028 177.300 0.139 0.000 1.148 370 P CA 1.034 64.259 63.100 0.207 0.000 0.822 370 P CB -0.093 31.670 31.700 0.106 0.000 0.784 371 S N -0.233 115.539 115.700 0.120 0.000 2.400 371 S HA -0.244 4.230 4.470 0.006 0.000 0.232 371 S C 1.846 176.511 174.600 0.108 0.000 1.025 371 S CA 1.242 59.495 58.200 0.087 0.000 0.993 371 S CB -0.975 62.265 63.200 0.066 0.000 0.808 371 S HN 0.396 nan 8.310 nan 0.000 0.478 372 Q N 0.659 120.566 119.800 0.177 0.000 2.297 372 Q HA 0.088 4.431 4.340 0.006 0.000 0.204 372 Q C 0.188 176.350 176.000 0.270 0.000 0.962 372 Q CA 0.293 56.256 55.803 0.267 0.000 0.879 372 Q CB -0.210 28.767 28.738 0.398 0.000 0.947 372 Q HN 0.320 nan 8.270 nan 0.000 0.462 373 V N 0.877 120.827 119.914 0.059 0.000 2.540 373 V HA 0.087 4.211 4.120 0.006 0.000 0.297 373 V C 1.249 177.317 176.094 -0.043 0.000 1.024 373 V CA 1.531 63.717 62.300 -0.191 0.000 1.105 373 V CB 0.437 32.146 31.823 -0.190 0.000 0.938 373 V HN 0.680 nan 8.190 nan 0.000 0.482 374 G N 4.528 113.308 108.800 -0.033 0.000 2.232 374 G HA2 -0.188 3.776 3.960 0.006 0.000 0.226 374 G HA3 -0.188 3.776 3.960 0.006 0.000 0.226 374 G C 0.329 175.263 174.900 0.056 0.000 0.996 374 G CA -0.227 44.884 45.100 0.019 0.000 0.626 374 G HN 0.583 nan 8.290 nan 0.000 0.509 375 R N 0.906 121.465 120.500 0.097 0.000 2.459 375 R HA 0.302 4.646 4.340 0.006 0.000 0.281 375 R C 0.280 176.642 176.300 0.104 0.000 1.050 375 R CA -0.690 55.467 56.100 0.095 0.000 1.055 375 R CB 0.508 30.868 30.300 0.100 0.000 1.045 375 R HN 0.284 nan 8.270 nan 0.000 0.495 376 N N 1.518 120.249 118.700 0.051 0.000 2.412 376 N HA -0.104 4.640 4.740 0.006 0.000 0.254 376 N C 1.101 176.610 175.510 -0.001 0.000 1.232 376 N CA 0.245 53.307 53.050 0.020 0.000 0.880 376 N CB 1.214 39.696 38.487 -0.008 0.000 1.076 376 N HN 0.381 nan 8.380 nan 0.000 0.458 377 V N 4.140 124.024 119.914 -0.050 0.000 2.568 377 V HA -0.192 3.932 4.120 0.006 0.000 0.253 377 V C 1.911 177.939 176.094 -0.110 0.000 1.072 377 V CA 1.914 64.144 62.300 -0.117 0.000 1.084 377 V CB -0.354 31.267 31.823 -0.337 0.000 0.676 377 V HN 0.696 nan 8.190 nan 0.000 0.469 378 E N -0.014 120.110 120.200 -0.127 0.000 2.150 378 E HA -0.144 4.210 4.350 0.006 0.000 0.193 378 E C 1.839 178.409 176.600 -0.050 0.000 0.985 378 E CA 1.434 57.776 56.400 -0.097 0.000 0.814 378 E CB -0.163 29.477 29.700 -0.100 0.000 0.752 378 E HN 0.615 nan 8.360 nan 0.000 0.466 379 L N -0.053 121.142 121.223 -0.047 0.000 2.591 379 L HA 0.067 4.411 4.340 0.006 0.000 0.228 379 L C 1.503 178.328 176.870 -0.074 0.000 1.133 379 L CA -0.193 54.621 54.840 -0.042 0.000 0.880 379 L CB 0.173 42.219 42.059 -0.023 0.000 1.033 379 L HN 0.168 nan 8.230 nan 0.000 0.450 380 C N -1.127 118.095 119.300 -0.130 0.000 2.791 380 C HA 0.210 4.674 4.460 0.006 0.000 0.270 380 C C 0.933 175.569 174.990 -0.589 0.000 1.257 380 C CA -0.230 58.597 59.018 -0.317 0.000 1.699 380 C CB -1.064 26.430 27.740 -0.409 0.000 1.904 380 C HN 0.376 nan 8.230 nan 0.000 0.603 381 H N 0.585 119.573 119.070 -0.137 0.000 2.821 381 H HA 0.331 4.891 4.556 0.007 0.000 0.373 381 H C -2.449 172.814 175.328 -0.108 0.000 1.165 381 H CA -1.362 54.604 56.048 -0.138 0.000 1.154 381 H CB 1.097 30.758 29.762 -0.168 0.000 1.765 381 H HN -0.019 nan 8.280 nan 0.000 0.549 382 P HA 0.043 nan 4.420 nan 0.000 0.267 382 P C -2.169 175.118 177.300 -0.021 0.000 1.200 382 P CA -1.110 61.980 63.100 -0.016 0.000 0.772 382 P CB 0.638 32.323 31.700 -0.024 0.000 0.855 383 P HA -0.152 nan 4.420 nan 0.000 0.219 383 P C 1.191 178.463 177.300 -0.047 0.000 1.146 383 P CA 1.788 64.865 63.100 -0.038 0.000 0.808 383 P CB -0.143 31.537 31.700 -0.034 0.000 0.779 384 K N -1.077 119.295 120.400 -0.047 0.000 2.504 384 K HA 0.053 4.377 4.320 0.006 0.000 0.195 384 K C 1.173 177.731 176.600 -0.069 0.000 1.036 384 K CA 0.718 56.973 56.287 -0.054 0.000 0.984 384 K CB -0.322 32.149 32.500 -0.049 0.000 0.788 384 K HN 0.015 nan 8.250 nan 0.000 0.488 385 V N 0.960 120.828 119.914 -0.077 0.000 3.605 385 V HA -0.014 4.110 4.120 0.006 0.000 0.284 385 V C 1.494 177.508 176.094 -0.133 0.000 1.386 385 V CA -0.029 62.205 62.300 -0.110 0.000 1.053 385 V CB 0.349 32.103 31.823 -0.114 0.000 0.857 385 V HN 0.254 nan 8.190 nan 0.000 0.436 386 L N 0.840 122.001 121.223 -0.105 0.000 2.051 386 L HA -0.236 4.107 4.340 0.006 0.000 0.214 386 L C 1.915 178.713 176.870 -0.121 0.000 1.076 386 L CA 2.328 57.101 54.840 -0.113 0.000 0.758 386 L CB -0.582 41.428 42.059 -0.082 0.000 0.890 386 L HN 0.304 nan 8.230 nan 0.000 0.433 387 D N -0.622 119.717 120.400 -0.103 0.000 2.144 387 D HA -0.148 4.495 4.640 0.006 0.000 0.200 387 D C 2.196 178.430 176.300 -0.109 0.000 0.978 387 D CA 1.108 55.052 54.000 -0.094 0.000 0.833 387 D CB 0.027 40.781 40.800 -0.078 0.000 0.961 387 D HN 0.434 nan 8.370 nan 0.000 0.470 388 K N 0.117 120.437 120.400 -0.133 0.000 2.103 388 K HA -0.025 4.298 4.320 0.006 0.000 0.204 388 K C 2.138 178.625 176.600 -0.188 0.000 1.052 388 K CA 0.407 56.599 56.287 -0.157 0.000 0.945 388 K CB 0.095 32.491 32.500 -0.174 0.000 0.722 388 K HN -0.017 nan 8.250 nan 0.000 0.443 389 V N 2.103 121.883 119.914 -0.224 0.000 2.287 389 V HA -0.279 3.845 4.120 0.006 0.000 0.248 389 V C 2.075 178.108 176.094 -0.102 0.000 1.053 389 V CA 1.766 63.923 62.300 -0.239 0.000 1.027 389 V CB -0.411 31.193 31.823 -0.365 0.000 0.646 389 V HN 0.289 nan 8.190 nan 0.000 0.447 390 K N 0.033 120.364 120.400 -0.115 0.000 2.057 390 K HA -0.219 4.104 4.320 0.006 0.000 0.207 390 K C 2.295 178.884 176.600 -0.019 0.000 1.049 390 K CA 1.546 57.796 56.287 -0.062 0.000 0.931 390 K CB -0.228 32.227 32.500 -0.075 0.000 0.714 390 K HN 0.378 nan 8.250 nan 0.000 0.440 391 K N 1.091 121.459 120.400 -0.054 0.000 2.032 391 K HA -0.156 4.167 4.320 0.006 0.000 0.209 391 K C 1.982 178.548 176.600 -0.056 0.000 1.048 391 K CA 1.389 57.641 56.287 -0.058 0.000 0.927 391 K CB 0.002 32.455 32.500 -0.079 0.000 0.712 391 K HN -0.079 nan 8.250 nan 0.000 0.441 392 V N 0.721 120.588 119.914 -0.079 0.000 2.307 392 V HA -0.212 3.912 4.120 0.006 0.000 0.245 392 V C 2.106 178.143 176.094 -0.094 0.000 1.045 392 V CA 1.724 63.941 62.300 -0.138 0.000 1.024 392 V CB -0.571 31.055 31.823 -0.328 0.000 0.651 392 V HN 0.239 nan 8.190 nan 0.000 0.449 393 F N 0.631 120.490 119.950 -0.151 0.000 2.171 393 F HA -0.130 4.401 4.527 0.006 0.000 0.300 393 F C 2.459 178.197 175.800 -0.103 0.000 1.090 393 F CA 1.689 59.641 58.000 -0.081 0.000 1.293 393 F CB -0.397 38.565 39.000 -0.064 0.000 1.013 393 F HN 0.217 nan 8.300 nan 0.000 0.486 394 E N 0.085 120.314 120.200 0.049 0.000 2.072 394 E HA -0.180 4.174 4.350 0.006 0.000 0.191 394 E C 2.297 178.848 176.600 -0.082 0.000 0.985 394 E CA 1.076 57.452 56.400 -0.041 0.000 0.801 394 E CB -0.352 29.328 29.700 -0.033 0.000 0.750 394 E HN 0.364 nan 8.360 nan 0.000 0.452 395 L N 0.737 121.921 121.223 -0.065 0.000 2.042 395 L HA -0.239 4.105 4.340 0.006 0.000 0.210 395 L C 2.452 179.280 176.870 -0.070 0.000 1.076 395 L CA 1.098 55.902 54.840 -0.061 0.000 0.749 395 L CB -0.403 41.627 42.059 -0.049 0.000 0.893 395 L HN 0.166 nan 8.230 nan 0.000 0.432 396 L N -0.847 120.326 121.223 -0.084 0.000 2.027 396 L HA -0.186 4.157 4.340 0.006 0.000 0.206 396 L C 2.839 179.615 176.870 -0.156 0.000 1.074 396 L CA 1.156 55.968 54.840 -0.047 0.000 0.745 396 L CB -0.519 41.531 42.059 -0.016 0.000 0.898 396 L HN 0.245 nan 8.230 nan 0.000 0.433 397 R N 0.501 120.751 120.500 -0.418 0.000 2.081 397 R HA -0.142 4.201 4.340 0.006 0.000 0.235 397 R C 1.780 177.800 176.300 -0.467 0.000 1.131 397 R CA 1.617 57.133 56.100 -0.974 0.000 0.960 397 R CB -0.096 29.679 30.300 -0.876 0.000 0.856 397 R HN 0.372 nan 8.270 nan 0.000 0.436 398 N N -0.177 118.376 118.700 -0.245 0.000 2.571 398 N HA -0.013 4.731 4.740 0.006 0.000 0.189 398 N C 0.704 176.170 175.510 -0.073 0.000 1.154 398 N CA 1.204 54.175 53.050 -0.132 0.000 0.907 398 N CB 0.499 38.932 38.487 -0.091 0.000 0.977 398 N HN 0.538 nan 8.380 nan 0.000 0.449 399 G N 1.038 109.803 108.800 -0.058 0.000 2.147 399 G HA2 -0.332 3.632 3.960 0.006 0.000 0.244 399 G HA3 -0.332 3.632 3.960 0.006 0.000 0.244 399 G C 0.801 175.705 174.900 0.006 0.000 1.005 399 G CA 0.464 45.564 45.100 0.000 0.000 0.713 399 G HN 0.403 nan 8.290 nan 0.000 0.515 400 Q N -0.984 118.811 119.800 -0.008 0.000 2.123 400 Q HA 0.098 4.442 4.340 0.006 0.000 0.199 400 Q C 1.536 177.546 176.000 0.017 0.000 0.966 400 Q CA 1.036 56.840 55.803 0.001 0.000 0.845 400 Q CB 0.244 28.975 28.738 -0.011 0.000 0.907 400 Q HN 0.651 nan 8.270 nan 0.000 0.439 401 R N -0.124 120.391 120.500 0.024 0.000 2.739 401 R HA 0.069 4.412 4.340 0.006 0.000 0.271 401 R C -0.568 175.769 176.300 0.061 0.000 1.010 401 R CA -0.251 55.876 56.100 0.044 0.000 0.897 401 R CB 1.080 31.406 30.300 0.043 0.000 1.236 401 R HN 0.065 nan 8.270 nan 0.000 0.466 402 D N 0.623 121.070 120.400 0.079 0.000 2.305 402 D HA -0.001 4.643 4.640 0.006 0.000 0.206 402 D C -0.289 176.080 176.300 0.114 0.000 0.974 402 D CA 0.898 54.960 54.000 0.103 0.000 0.871 402 D CB 0.538 41.401 40.800 0.105 0.000 0.947 402 D HN 0.246 nan 8.370 nan 0.000 0.516 403 K N -0.467 119.996 120.400 0.104 0.000 2.532 403 K HA 0.594 4.918 4.320 0.006 0.000 0.265 403 K C -1.595 175.062 176.600 0.096 0.000 0.948 403 K CA -0.913 55.439 56.287 0.108 0.000 0.842 403 K CB 3.463 36.042 32.500 0.130 0.000 1.392 403 K HN -0.234 nan 8.250 nan 0.000 0.436 404 V N 2.142 122.116 119.914 0.100 0.000 2.531 404 V HA 0.383 4.506 4.120 0.006 0.000 0.301 404 V C -0.851 175.312 176.094 0.114 0.000 1.034 404 V CA -0.959 61.401 62.300 0.100 0.000 0.865 404 V CB 1.758 33.624 31.823 0.072 0.000 0.995 404 V HN 0.714 nan 8.190 nan 0.000 0.424 405 N N 5.610 124.368 118.700 0.097 0.000 2.319 405 N HA 0.753 5.496 4.740 0.006 0.000 0.305 405 N C -1.029 174.477 175.510 -0.006 0.000 1.103 405 N CA -0.623 52.438 53.050 0.019 0.000 0.815 405 N CB 2.406 40.951 38.487 0.097 0.000 1.288 405 N HN 0.593 nan 8.380 nan 0.000 0.493 406 M N -0.568 118.986 119.600 -0.078 0.000 2.575 406 M HA 0.620 5.103 4.480 0.006 0.000 0.284 406 M C -1.651 174.681 176.300 0.054 0.000 1.253 406 M CA -0.735 54.472 55.300 -0.156 0.000 0.861 406 M CB 1.676 34.259 32.600 -0.029 0.000 1.733 406 M HN 0.668 nan 8.290 nan 0.000 0.462 407 W N 1.243 122.593 121.300 0.083 0.000 3.167 407 W HA 0.848 5.510 4.660 0.004 0.000 0.324 407 W C -2.069 174.519 176.519 0.115 0.000 1.230 407 W CA -0.921 56.463 57.345 0.066 0.000 1.184 407 W CB 0.797 30.420 29.460 0.273 0.000 1.414 407 W HN 0.876 nan 8.180 nan 0.000 0.551 408 F N -0.514 119.378 119.950 -0.097 0.000 2.770 408 F HA 0.471 5.002 4.527 0.005 0.000 0.313 408 F C -1.176 174.263 175.800 -0.601 0.000 1.154 408 F CA -1.660 56.162 58.000 -0.297 0.000 0.923 408 F CB 1.549 40.453 39.000 -0.159 0.000 1.301 408 F HN 0.623 nan 8.300 nan 0.000 0.449 409 Q N 1.561 121.156 119.800 -0.341 0.000 2.256 409 Q HA 0.468 4.812 4.340 0.006 0.000 0.254 409 Q C -0.900 175.093 176.000 -0.012 0.000 0.916 409 Q CA -0.520 55.078 55.803 -0.341 0.000 0.932 409 Q CB 1.512 30.165 28.738 -0.142 0.000 1.207 409 Q HN 0.797 nan 8.270 nan 0.000 0.426 410 S N 3.175 118.824 115.700 -0.085 0.000 2.466 410 S HA 0.096 4.569 4.470 0.006 0.000 0.313 410 S C 0.531 175.142 174.600 0.017 0.000 1.078 410 S CA -0.500 57.724 58.200 0.041 0.000 1.115 410 S CB 0.863 64.063 63.200 -0.000 0.000 1.006 410 S HN 0.843 nan 8.310 nan 0.000 0.487 411 E N 4.055 124.277 120.200 0.037 0.000 2.106 411 E HA -0.057 4.297 4.350 0.006 0.000 0.192 411 E C 2.128 178.740 176.600 0.021 0.000 0.984 411 E CA 1.101 57.517 56.400 0.027 0.000 0.806 411 E CB 0.016 29.733 29.700 0.029 0.000 0.750 411 E HN 0.587 nan 8.360 nan 0.000 0.458 412 R N -0.101 120.415 120.500 0.026 0.000 2.091 412 R HA -0.094 4.249 4.340 0.006 0.000 0.238 412 R C 1.863 178.169 176.300 0.010 0.000 1.136 412 R CA 1.344 57.456 56.100 0.018 0.000 0.959 412 R CB -0.229 30.084 30.300 0.023 0.000 0.856 412 R HN 0.305 nan 8.270 nan 0.000 0.437 413 L N -1.111 120.114 121.223 0.004 0.000 2.585 413 L HA 0.222 4.566 4.340 0.006 0.000 0.226 413 L C 1.022 177.885 176.870 -0.011 0.000 1.113 413 L CA 0.420 55.255 54.840 -0.010 0.000 0.876 413 L CB 0.338 42.381 42.059 -0.028 0.000 1.072 413 L HN 0.374 nan 8.230 nan 0.000 0.468 414 G N 1.294 110.092 108.800 -0.003 0.000 2.246 414 G HA2 -0.279 3.684 3.960 0.006 0.000 0.273 414 G HA3 -0.279 3.684 3.960 0.006 0.000 0.273 414 G C 0.028 174.929 174.900 0.002 0.000 1.055 414 G CA 0.214 45.317 45.100 0.005 0.000 0.851 414 G HN 0.375 nan 8.290 nan 0.000 0.500 415 K N -1.115 119.274 120.400 -0.018 0.000 2.318 415 K HA 0.628 4.951 4.320 0.006 0.000 0.249 415 K C -1.025 175.562 176.600 -0.021 0.000 0.942 415 K CA -1.036 55.235 56.287 -0.028 0.000 0.808 415 K CB 1.796 34.245 32.500 -0.085 0.000 1.189 415 K HN 0.076 nan 8.250 nan 0.000 0.428 416 F N 2.931 122.827 119.950 -0.090 0.000 2.361 416 F HA 0.255 4.785 4.527 0.006 0.000 0.364 416 F C -0.546 175.187 175.800 -0.112 0.000 1.120 416 F CA -0.752 57.198 58.000 -0.082 0.000 1.102 416 F CB 0.783 39.773 39.000 -0.017 0.000 1.183 416 F HN 0.079 nan 8.300 nan 0.000 0.476 417 V N 7.146 126.801 119.914 -0.432 0.000 2.461 417 V HA 0.099 4.223 4.120 0.006 0.000 0.275 417 V C -0.864 175.165 176.094 -0.108 0.000 1.047 417 V CA -0.535 61.500 62.300 -0.442 0.000 0.955 417 V CB 0.830 31.954 31.823 -1.165 0.000 0.988 417 V HN 0.609 nan 8.190 nan 0.000 0.471 418 Y N 4.701 125.002 120.300 0.002 0.000 2.331 418 Y HA 0.656 5.209 4.550 0.005 0.000 0.334 418 Y C -0.427 175.532 175.900 0.098 0.000 0.960 418 Y CA -0.617 57.585 58.100 0.171 0.000 1.130 418 Y CB 1.753 40.348 38.460 0.225 0.000 1.164 418 Y HN 0.423 nan 8.280 nan 0.000 0.458 419 V N 5.173 124.955 119.914 -0.218 0.000 2.513 419 V HA 0.595 4.718 4.120 0.006 0.000 0.299 419 V C -0.413 175.441 176.094 -0.401 0.000 1.035 419 V CA -0.602 61.581 62.300 -0.196 0.000 0.889 419 V CB 1.868 33.695 31.823 0.006 0.000 0.988 419 V HN 0.829 nan 8.190 nan 0.000 0.440 420 T N 3.845 118.070 114.554 -0.549 0.000 2.881 420 T HA 0.622 4.976 4.350 0.006 0.000 0.290 420 T C -1.320 172.954 174.700 -0.710 0.000 1.000 420 T CA -0.327 61.425 62.100 -0.581 0.000 0.978 420 T CB 1.048 69.421 68.868 -0.824 0.000 0.997 420 T HN 0.432 nan 8.240 nan 0.000 0.443 421 Y N 1.406 121.585 120.300 -0.202 0.000 2.328 421 Y HA 0.655 5.208 4.550 0.006 0.000 0.337 421 Y C 0.269 176.118 175.900 -0.086 0.000 0.966 421 Y CA -0.908 57.105 58.100 -0.145 0.000 1.136 421 Y CB 1.466 39.826 38.460 -0.167 0.000 1.170 421 Y HN 0.806 nan 8.280 nan 0.000 0.470 422 A N 2.079 124.965 122.820 0.111 0.000 2.365 422 A HA 0.869 5.193 4.320 0.006 0.000 0.318 422 A C -0.673 177.014 177.584 0.173 0.000 1.091 422 A CA -0.817 51.316 52.037 0.159 0.000 0.763 422 A CB 0.739 19.891 19.000 0.253 0.000 1.248 422 A HN 0.830 nan 8.150 nan 0.000 0.442 423 A N 1.392 124.322 122.820 0.184 0.000 2.450 423 A HA 0.521 4.845 4.320 0.006 0.000 0.255 423 A C -0.069 177.621 177.584 0.175 0.000 1.096 423 A CA -0.119 52.069 52.037 0.251 0.000 0.778 423 A CB -0.144 19.033 19.000 0.295 0.000 1.031 423 A HN 1.114 nan 8.150 nan 0.000 0.494 424 V N 4.977 124.943 119.914 0.087 0.000 2.364 424 V HA 0.386 4.510 4.120 0.006 0.000 0.272 424 V C 0.479 176.573 176.094 0.001 0.000 1.036 424 V CA -0.095 62.239 62.300 0.057 0.000 0.880 424 V CB 0.444 32.326 31.823 0.099 0.000 0.991 424 V HN 0.956 nan 8.190 nan 0.000 0.460 425 R N 2.587 123.119 120.500 0.054 0.000 2.750 425 R HA 0.520 4.864 4.340 0.006 0.000 0.281 425 R C -0.965 175.360 176.300 0.042 0.000 0.972 425 R CA -0.912 55.227 56.100 0.065 0.000 0.912 425 R CB 2.146 32.515 30.300 0.115 0.000 1.187 425 R HN 0.840 nan 8.270 nan 0.000 0.464 426 D N 0.086 120.509 120.400 0.039 0.000 2.478 426 D HA -0.063 4.581 4.640 0.006 0.000 0.274 426 D C 0.738 177.056 176.300 0.031 0.000 1.234 426 D CA -0.463 53.552 54.000 0.024 0.000 1.069 426 D CB 0.448 41.258 40.800 0.017 0.000 1.113 426 D HN 0.492 nan 8.370 nan 0.000 0.571 427 Q N -0.863 118.950 119.800 0.021 0.000 2.170 427 Q HA -0.167 4.177 4.340 0.006 0.000 0.203 427 Q C 1.757 177.774 176.000 0.029 0.000 0.976 427 Q CA 1.512 57.328 55.803 0.022 0.000 0.858 427 Q CB -0.351 28.395 28.738 0.013 0.000 0.907 427 Q HN 0.599 nan 8.270 nan 0.000 0.433 428 A N -0.313 122.526 122.820 0.031 0.000 2.168 428 A HA 0.132 4.456 4.320 0.006 0.000 0.215 428 A C 1.589 179.201 177.584 0.046 0.000 1.152 428 A CA 1.165 53.224 52.037 0.035 0.000 0.716 428 A CB -0.478 18.542 19.000 0.035 0.000 0.794 428 A HN 0.664 nan 8.150 nan 0.000 0.465 429 G N -0.846 107.987 108.800 0.056 0.000 2.157 429 G HA2 -0.185 3.779 3.960 0.006 0.000 0.239 429 G HA3 -0.185 3.779 3.960 0.006 0.000 0.239 429 G C -0.380 174.581 174.900 0.102 0.000 0.982 429 G CA 0.161 45.305 45.100 0.074 0.000 0.650 429 G HN 0.476 nan 8.290 nan 0.000 0.527 430 D N -0.298 120.161 120.400 0.099 0.000 2.304 430 D HA 0.465 5.109 4.640 0.006 0.000 0.247 430 D C 0.206 176.616 176.300 0.184 0.000 1.089 430 D CA -0.315 53.765 54.000 0.133 0.000 0.910 430 D CB 0.783 41.643 40.800 0.099 0.000 1.199 430 D HN 0.063 nan 8.370 nan 0.000 0.426 431 F N 1.787 121.774 119.950 0.061 0.000 2.438 431 F HA 0.067 4.597 4.527 0.006 0.000 0.356 431 F C 1.060 176.920 175.800 0.100 0.000 1.099 431 F CA 0.039 58.085 58.000 0.077 0.000 1.185 431 F CB 0.814 39.854 39.000 0.068 0.000 1.115 431 F HN 0.074 nan 8.300 nan 0.000 0.526 432 Q N 4.432 123.930 119.800 -0.504 0.000 2.217 432 Q HA 0.375 4.719 4.340 0.006 0.000 0.217 432 Q C 0.673 176.452 176.000 -0.367 0.000 0.844 432 Q CA 0.473 56.108 55.803 -0.279 0.000 0.957 432 Q CB 0.795 29.497 28.738 -0.059 0.000 1.127 432 Q HN 0.962 nan 8.270 nan 0.000 0.503 433 G N -0.341 107.780 108.800 -1.132 0.000 2.347 433 G HA2 0.008 3.972 3.960 0.006 0.000 0.341 433 G HA3 0.008 3.972 3.960 0.006 0.000 0.341 433 G C -1.638 173.067 174.900 -0.326 0.000 1.287 433 G CA -0.750 43.968 45.100 -0.637 0.000 0.984 433 G HN -0.074 nan 8.290 nan 0.000 0.526 434 V N 0.529 120.400 119.914 -0.072 0.000 2.448 434 V HA 0.657 4.781 4.120 0.006 0.000 0.295 434 V C -0.214 176.020 176.094 0.233 0.000 1.025 434 V CA -0.663 61.666 62.300 0.048 0.000 0.859 434 V CB 1.366 33.041 31.823 -0.247 0.000 0.988 434 V HN 0.996 nan 8.190 nan 0.000 0.431 435 L N 5.044 126.461 121.223 0.323 0.000 2.265 435 L HA 0.578 4.922 4.340 0.006 0.000 0.289 435 L C -0.119 176.939 176.870 0.315 0.000 1.033 435 L CA 0.249 55.352 54.840 0.438 0.000 0.814 435 L CB 1.216 43.528 42.059 0.420 0.000 1.203 435 L HN 0.807 nan 8.230 nan 0.000 0.423 436 E N 4.686 125.062 120.200 0.292 0.000 2.179 436 E HA 0.452 4.806 4.350 0.006 0.000 0.275 436 E C -1.882 174.827 176.600 0.183 0.000 0.945 436 E CA -0.704 55.720 56.400 0.040 0.000 0.792 436 E CB 1.078 30.783 29.700 0.008 0.000 1.125 436 E HN 0.607 nan 8.360 nan 0.000 0.397 437 Y N 0.588 120.896 120.300 0.015 0.000 2.421 437 Y HA 0.597 5.151 4.550 0.006 0.000 0.339 437 Y C -1.355 174.576 175.900 0.052 0.000 0.996 437 Y CA -1.284 56.861 58.100 0.074 0.000 1.046 437 Y CB 1.085 39.611 38.460 0.111 0.000 1.226 437 Y HN 0.073 nan 8.280 nan 0.000 0.445 438 V N 4.095 124.112 119.914 0.173 0.000 2.417 438 V HA 0.458 4.582 4.120 0.006 0.000 0.291 438 V C -0.531 175.636 176.094 0.121 0.000 1.024 438 V CA -0.557 61.793 62.300 0.084 0.000 0.861 438 V CB 1.428 33.249 31.823 -0.004 0.000 0.985 438 V HN 0.920 nan 8.190 nan 0.000 0.436 439 Q N 2.233 122.121 119.800 0.147 0.000 2.394 439 Q HA 0.446 4.789 4.340 0.006 0.000 0.273 439 Q C -1.437 174.603 176.000 0.068 0.000 1.089 439 Q CA -0.769 55.116 55.803 0.137 0.000 0.812 439 Q CB 2.345 31.224 28.738 0.235 0.000 1.353 439 Q HN 0.804 nan 8.270 nan 0.000 0.438 440 D N 2.877 123.273 120.400 -0.006 0.000 2.313 440 D HA 0.163 4.807 4.640 0.006 0.000 0.239 440 D C 0.489 176.705 176.300 -0.139 0.000 1.142 440 D CA -0.342 53.631 54.000 -0.045 0.000 0.847 440 D CB 0.690 41.443 40.800 -0.078 0.000 1.082 440 D HN 0.619 nan 8.370 nan 0.000 0.480 441 I N 0.928 121.484 120.570 -0.024 0.000 3.956 441 I HA 0.222 4.396 4.170 0.006 0.000 0.333 441 I C 1.752 177.781 176.117 -0.146 0.000 1.302 441 I CA -0.548 60.630 61.300 -0.203 0.000 1.122 441 I CB 0.166 38.262 38.000 0.161 0.000 1.013 441 I HN 0.193 nan 8.210 nan 0.000 0.405 442 K N 2.353 122.758 120.400 0.009 0.000 2.063 442 K HA -0.087 4.237 4.320 0.006 0.000 0.208 442 K C -0.533 176.067 176.600 0.000 0.000 1.048 442 K CA 1.915 58.274 56.287 0.120 0.000 0.928 442 K CB -0.901 31.661 32.500 0.103 0.000 0.713 442 K HN 0.277 nan 8.250 nan 0.000 0.442 443 P HA -0.159 nan 4.420 nan 0.000 0.218 443 P C 0.622 177.862 177.300 -0.100 0.000 1.146 443 P CA 1.169 64.154 63.100 -0.192 0.000 0.813 443 P CB -0.048 31.468 31.700 -0.306 0.000 0.778 444 F N -2.924 116.937 119.950 -0.148 0.000 2.502 444 F HA 0.045 4.576 4.527 0.006 0.000 0.298 444 F C 1.668 177.170 175.800 -0.496 0.000 1.111 444 F CA 0.372 58.161 58.000 -0.352 0.000 1.445 444 F CB -1.466 37.224 39.000 -0.517 0.000 1.081 444 F HN -0.090 nan 8.300 nan 0.000 0.558 445 F N 0.255 120.218 119.950 0.021 0.000 2.749 445 F HA 0.087 4.617 4.527 0.005 0.000 0.300 445 F C 1.580 177.364 175.800 -0.026 0.000 1.103 445 F CA 0.154 58.129 58.000 -0.043 0.000 1.342 445 F CB -0.321 38.604 39.000 -0.124 0.000 1.098 445 F HN 0.076 nan 8.300 nan 0.000 0.586 446 E N 0.007 120.273 120.200 0.110 0.000 2.869 446 E HA 0.152 4.505 4.350 0.006 0.000 0.207 446 E C 1.040 177.665 176.600 0.040 0.000 0.986 446 E CA 0.153 56.597 56.400 0.073 0.000 1.131 446 E CB -0.442 29.299 29.700 0.068 0.000 1.098 446 E HN 0.371 nan 8.360 nan 0.000 0.459 447 L N 0.452 121.692 121.223 0.028 0.000 2.046 447 L HA -0.097 4.246 4.340 0.006 0.000 0.208 447 L C 0.954 177.826 176.870 0.002 0.000 1.077 447 L CA 1.215 56.063 54.840 0.013 0.000 0.747 447 L CB -0.140 41.916 42.059 -0.005 0.000 0.896 447 L HN 0.114 nan 8.230 nan 0.000 0.432 448 D N -0.039 120.360 120.400 -0.001 0.000 2.561 448 D HA 0.053 4.696 4.640 0.006 0.000 0.232 448 D C 0.632 176.925 176.300 -0.013 0.000 1.198 448 D CA 0.067 54.059 54.000 -0.013 0.000 0.826 448 D CB 0.113 40.901 40.800 -0.019 0.000 0.992 448 D HN 0.153 nan 8.370 nan 0.000 0.490 449 S N -0.169 115.533 115.700 0.003 0.000 2.562 449 S HA 0.070 4.544 4.470 0.006 0.000 0.281 449 S C 0.364 174.957 174.600 -0.012 0.000 1.333 449 S CA -0.677 57.531 58.200 0.013 0.000 1.052 449 S CB 1.746 64.970 63.200 0.040 0.000 0.884 449 S HN 0.158 nan 8.310 nan 0.000 0.506 450 E N 1.776 121.960 120.200 -0.026 0.000 2.360 450 E HA 0.411 4.765 4.350 0.006 0.000 0.269 450 E C -0.738 175.853 176.600 -0.016 0.000 1.022 450 E CA -0.349 55.959 56.400 -0.153 0.000 0.887 450 E CB 0.067 29.644 29.700 -0.205 0.000 0.990 450 E HN 0.606 nan 8.360 nan 0.000 0.426 451 F N 0.000 119.954 119.950 0.006 0.000 2.286 451 F HA 0.000 4.531 4.527 0.006 0.000 0.279 451 F CA 0.000 58.003 58.000 0.005 0.000 1.383 451 F CB 0.000 39.003 39.000 0.005 0.000 1.145 451 F HN 0.000 nan 8.300 nan 0.000 0.574