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_B 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 0.000 176.878 176.870 0.014 0.000 1.165 314 L CA 0.000 54.845 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 1.883 122.292 120.400 0.016 0.000 2.178 315 D HA -0.022 4.609 4.640 -0.015 0.000 0.202 315 D C 1.409 177.726 176.300 0.029 0.000 0.974 315 D CA 1.266 55.279 54.000 0.022 0.000 0.841 315 D CB 0.230 41.041 40.800 0.018 0.000 0.953 315 D HN 0.526 nan 8.370 nan 0.000 0.478 316 R N -0.162 120.351 120.500 0.022 0.000 2.240 316 R HA 0.014 4.345 4.340 -0.015 0.000 0.203 316 R C 1.761 178.073 176.300 0.020 0.000 1.011 316 R CA 1.094 57.208 56.100 0.023 0.000 1.007 316 R CB 0.187 30.495 30.300 0.015 0.000 0.911 316 R HN 0.232 nan 8.270 nan 0.000 0.468 317 T N -3.424 111.141 114.554 0.018 0.000 3.001 317 T HA 0.093 4.435 4.350 -0.015 0.000 0.251 317 T C 0.810 175.522 174.700 0.020 0.000 1.040 317 T CA -0.173 61.934 62.100 0.012 0.000 0.985 317 T CB 0.331 69.201 68.868 0.004 0.000 1.011 317 T HN -0.176 nan 8.240 nan 0.000 0.509 318 T N 3.918 118.491 114.554 0.032 0.000 2.888 318 T HA 0.169 4.510 4.350 -0.015 0.000 0.301 318 T C 0.061 174.807 174.700 0.077 0.000 1.001 318 T CA -0.312 61.813 62.100 0.042 0.000 1.147 318 T CB 0.708 69.601 68.868 0.042 0.000 0.931 318 T HN 0.259 nan 8.240 nan 0.000 0.541 319 Q N 3.122 122.968 119.800 0.077 0.000 2.313 319 Q HA 0.202 4.533 4.340 -0.015 0.000 0.266 319 Q C 0.096 176.262 176.000 0.277 0.000 0.989 319 Q CA 0.356 56.252 55.803 0.155 0.000 0.890 319 Q CB 0.787 29.565 28.738 0.066 0.000 1.200 319 Q HN 0.647 nan 8.270 nan 0.000 0.396 320 Q N 2.420 122.446 119.800 0.377 0.000 2.423 320 Q HA 0.469 4.801 4.340 -0.015 0.000 0.278 320 Q C -2.477 173.640 176.000 0.196 0.000 1.097 320 Q CA -2.252 53.730 55.803 0.298 0.000 0.809 320 Q CB 1.917 30.767 28.738 0.186 0.000 1.391 320 Q HN 0.285 nan 8.270 nan 0.000 0.428 321 P HA 0.048 nan 4.420 nan 0.000 0.263 321 P C -1.298 175.828 177.300 -0.290 0.000 1.195 321 P CA 0.665 63.476 63.100 -0.482 0.000 0.762 321 P CB 0.182 31.630 31.700 -0.420 0.000 0.799 322 F N 2.086 121.875 119.950 -0.268 0.000 2.574 322 F HA 0.492 5.010 4.527 -0.015 0.000 0.313 322 F C 1.247 176.957 175.800 -0.150 0.000 1.130 322 F CA 0.221 58.126 58.000 -0.158 0.000 0.936 322 F CB 1.943 40.881 39.000 -0.103 0.000 1.219 322 F HN 0.591 nan 8.300 nan 0.000 0.445 323 G N 3.377 112.198 108.800 0.034 0.000 2.651 323 G HA2 -0.371 3.580 3.960 -0.015 0.000 0.315 323 G HA3 -0.371 3.580 3.960 -0.015 0.000 0.315 323 G C 0.699 175.576 174.900 -0.038 0.000 1.258 323 G CA 0.622 45.724 45.100 0.003 0.000 1.002 323 G HN 0.641 nan 8.290 nan 0.000 0.551 324 N N 2.755 121.443 118.700 -0.020 0.000 2.268 324 N HA 0.310 5.041 4.740 -0.015 0.000 0.204 324 N C 0.901 176.401 175.510 -0.017 0.000 1.124 324 N CA 1.203 54.237 53.050 -0.026 0.000 0.838 324 N CB 0.908 39.390 38.487 -0.009 0.000 0.994 324 N HN 0.865 nan 8.380 nan 0.000 0.489 325 G N -0.611 108.173 108.800 -0.028 0.000 3.255 325 G HA2 0.433 4.384 3.960 -0.015 0.000 0.161 325 G HA3 0.433 4.384 3.960 -0.015 0.000 0.161 325 G C -1.730 173.100 174.900 -0.118 0.000 1.173 325 G CA -0.156 44.963 45.100 0.031 0.000 1.106 325 G HN 0.090 nan 8.290 nan 0.000 0.650 326 Y N -0.765 119.574 120.300 0.066 0.000 2.534 326 Y HA 0.788 5.329 4.550 -0.015 0.000 0.345 326 Y C -0.266 175.665 175.900 0.052 0.000 1.031 326 Y CA -0.670 57.489 58.100 0.098 0.000 1.022 326 Y CB 2.489 40.984 38.460 0.058 0.000 1.292 326 Y HN 0.376 nan 8.280 nan 0.000 0.459 327 L N 1.539 122.899 121.223 0.229 0.000 2.465 327 L HA 0.598 4.929 4.340 -0.015 0.000 0.257 327 L C -0.522 176.371 176.870 0.038 0.000 0.988 327 L CA -1.047 53.763 54.840 -0.050 0.000 0.827 327 L CB 2.600 44.335 42.059 -0.541 0.000 1.397 327 L HN 0.704 nan 8.230 nan 0.000 0.410 328 S N -0.172 115.512 115.700 -0.027 0.000 2.652 328 S HA 0.350 4.811 4.470 -0.015 0.000 0.270 328 S C 0.983 175.555 174.600 -0.046 0.000 1.243 328 S CA -0.774 57.440 58.200 0.024 0.000 0.999 328 S CB 1.710 64.914 63.200 0.007 0.000 0.973 328 S HN 0.332 nan 8.310 nan 0.000 0.544 329 V N 1.248 121.189 119.914 0.045 0.000 2.332 329 V HA -0.187 3.924 4.120 -0.015 0.000 0.248 329 V C 2.786 178.856 176.094 -0.040 0.000 1.055 329 V CA 2.429 64.744 62.300 0.026 0.000 1.038 329 V CB -1.201 30.661 31.823 0.064 0.000 0.651 329 V HN 1.053 nan 8.190 nan 0.000 0.450 330 E N -0.256 119.926 120.200 -0.029 0.000 2.058 330 E HA -0.299 4.042 4.350 -0.015 0.000 0.194 330 E C 2.270 178.832 176.600 -0.063 0.000 0.997 330 E CA 1.800 58.181 56.400 -0.032 0.000 0.801 330 E CB -0.069 29.619 29.700 -0.020 0.000 0.746 330 E HN 0.712 nan 8.360 nan 0.000 0.450 331 Q N -0.174 119.566 119.800 -0.101 0.000 2.083 331 Q HA -0.085 4.246 4.340 -0.015 0.000 0.198 331 Q C 2.214 178.099 176.000 -0.191 0.000 0.969 331 Q CA 1.194 56.916 55.803 -0.135 0.000 0.838 331 Q CB -0.123 28.529 28.738 -0.142 0.000 0.900 331 Q HN 0.325 nan 8.270 nan 0.000 0.436 332 A N 1.469 124.105 122.820 -0.308 0.000 1.908 332 A HA -0.279 4.033 4.320 -0.015 0.000 0.218 332 A C 1.855 179.342 177.584 -0.163 0.000 1.181 332 A CA 1.928 53.736 52.037 -0.383 0.000 0.627 332 A CB -0.774 17.817 19.000 -0.680 0.000 0.818 332 A HN 0.376 nan 8.150 nan 0.000 0.445 333 N N -0.054 118.590 118.700 -0.092 0.000 2.084 333 N HA -0.095 4.636 4.740 -0.015 0.000 0.190 333 N C 1.569 177.101 175.510 0.036 0.000 1.030 333 N CA 1.675 54.721 53.050 -0.007 0.000 0.849 333 N CB -0.408 38.085 38.487 0.009 0.000 1.012 333 N HN 0.456 nan 8.380 nan 0.000 0.423 334 L N 0.170 121.405 121.223 0.019 0.000 2.043 334 L HA -0.188 4.143 4.340 -0.015 0.000 0.212 334 L C 2.234 179.181 176.870 0.128 0.000 1.075 334 L CA 1.053 55.945 54.840 0.086 0.000 0.752 334 L CB -0.460 41.585 42.059 -0.023 0.000 0.891 334 L HN 0.284 nan 8.230 nan 0.000 0.432 335 I N -0.433 120.138 120.570 0.002 0.000 2.127 335 I HA -0.342 3.819 4.170 -0.015 0.000 0.241 335 I C 2.445 178.605 176.117 0.073 0.000 1.075 335 I CA 1.461 62.763 61.300 0.003 0.000 1.334 335 I CB -0.281 37.675 38.000 -0.073 0.000 1.040 335 I HN 0.214 nan 8.210 nan 0.000 0.405 336 L N 0.542 121.803 121.223 0.062 0.000 2.079 336 L HA -0.237 4.095 4.340 -0.015 0.000 0.210 336 L C 1.860 178.809 176.870 0.131 0.000 1.081 336 L CA 1.251 56.157 54.840 0.110 0.000 0.752 336 L CB -0.676 41.475 42.059 0.153 0.000 0.896 336 L HN 0.342 nan 8.230 nan 0.000 0.433 337 N N -1.232 117.548 118.700 0.134 0.000 2.521 337 N HA -0.082 4.649 4.740 -0.015 0.000 0.188 337 N C 0.941 176.436 175.510 -0.024 0.000 1.146 337 N CA 0.713 53.805 53.050 0.069 0.000 0.893 337 N CB -0.063 38.456 38.487 0.054 0.000 0.975 337 N HN 0.426 nan 8.380 nan 0.000 0.451 338 H N -0.963 118.119 119.070 0.020 0.000 2.672 338 H HA 0.350 4.897 4.556 -0.015 0.000 0.277 338 H C 0.006 175.345 175.328 0.018 0.000 1.074 338 H CA -0.248 55.808 56.048 0.014 0.000 1.173 338 H CB 0.532 30.296 29.762 0.002 0.000 1.558 338 H HN -0.014 nan 8.280 nan 0.000 0.539 339 L N 2.380 123.667 121.223 0.107 0.000 2.375 339 L HA 0.272 4.603 4.340 -0.015 0.000 0.271 339 L C -1.595 175.313 176.870 0.062 0.000 1.107 339 L CA -1.899 52.987 54.840 0.076 0.000 0.806 339 L CB 1.054 43.149 42.059 0.060 0.000 1.146 339 L HN 0.007 nan 8.230 nan 0.000 0.447 340 P HA 0.236 nan 4.420 nan 0.000 0.220 340 P C -0.987 176.357 177.300 0.074 0.000 1.778 340 P CA 0.235 63.366 63.100 0.051 0.000 0.912 340 P CB -0.084 31.642 31.700 0.043 0.000 1.861 341 L N -0.440 120.838 121.223 0.091 0.000 2.434 341 L HA 0.400 4.731 4.340 -0.015 0.000 0.260 341 L C 0.154 177.108 176.870 0.141 0.000 0.983 341 L CA -0.882 54.041 54.840 0.137 0.000 0.820 341 L CB 2.855 45.011 42.059 0.163 0.000 1.361 341 L HN -0.129 nan 8.230 nan 0.000 0.410 342 E N 3.385 123.684 120.200 0.165 0.000 2.105 342 E HA 0.429 4.770 4.350 -0.015 0.000 0.285 342 E C -0.948 175.778 176.600 0.210 0.000 1.055 342 E CA -0.113 56.391 56.400 0.172 0.000 0.843 342 E CB 1.218 31.025 29.700 0.178 0.000 1.067 342 E HN 0.325 nan 8.360 nan 0.000 0.398 343 I N 2.963 123.660 120.570 0.212 0.000 2.377 343 I HA 0.250 4.411 4.170 -0.015 0.000 0.293 343 I C 0.208 176.494 176.117 0.282 0.000 0.987 343 I CA -0.559 60.905 61.300 0.273 0.000 1.185 343 I CB 1.662 39.844 38.000 0.305 0.000 1.341 343 I HN 0.438 nan 8.210 nan 0.000 0.455 344 T N 2.570 117.333 114.554 0.350 0.000 2.900 344 T HA 0.639 4.980 4.350 -0.015 0.000 0.295 344 T C -0.988 174.072 174.700 0.599 0.000 1.044 344 T CA -0.719 61.672 62.100 0.484 0.000 0.995 344 T CB 2.247 71.365 68.868 0.418 0.000 1.072 344 T HN 0.307 nan 8.240 nan 0.000 0.473 345 F N 2.324 122.591 119.950 0.528 0.000 2.539 345 F HA 0.698 5.216 4.527 -0.015 0.000 0.318 345 F C -1.591 174.467 175.800 0.430 0.000 1.135 345 F CA -1.141 57.106 58.000 0.411 0.000 0.915 345 F CB 1.780 40.989 39.000 0.348 0.000 1.176 345 F HN 0.581 nan 8.300 nan 0.000 0.440 346 V N 6.423 126.106 119.914 -0.384 0.000 2.448 346 V HA 0.322 4.433 4.120 -0.015 0.000 0.295 346 V C -0.399 175.239 176.094 -0.761 0.000 1.025 346 V CA -0.843 61.317 62.300 -0.233 0.000 0.859 346 V CB 1.484 33.501 31.823 0.323 0.000 0.988 346 V HN 0.847 nan 8.190 nan 0.000 0.431 347 N N 4.456 122.858 118.700 -0.496 0.000 2.364 347 N HA 0.171 4.903 4.740 -0.015 0.000 0.264 347 N C 0.947 176.433 175.510 -0.040 0.000 1.263 347 N CA -0.625 52.228 53.050 -0.328 0.000 0.959 347 N CB 0.328 38.809 38.487 -0.010 0.000 1.204 347 N HN 0.657 nan 8.380 nan 0.000 0.550 348 K N -1.614 118.812 120.400 0.043 0.000 2.442 348 K HA -0.092 4.219 4.320 -0.015 0.000 0.198 348 K C -0.540 176.186 176.600 0.210 0.000 1.044 348 K CA 1.187 57.594 56.287 0.200 0.000 0.948 348 K CB -0.165 32.443 32.500 0.181 0.000 0.762 348 K HN 0.415 nan 8.250 nan 0.000 0.472 349 D N 1.714 122.190 120.400 0.127 0.000 2.342 349 D HA 0.013 4.644 4.640 -0.015 0.000 0.221 349 D C -0.484 175.863 176.300 0.079 0.000 1.101 349 D CA 0.160 54.218 54.000 0.097 0.000 0.837 349 D CB 0.165 41.007 40.800 0.071 0.000 0.938 349 D HN 0.160 nan 8.370 nan 0.000 0.508 350 D N 0.036 120.500 120.400 0.106 0.000 3.041 350 D HA -0.162 4.469 4.640 -0.015 0.000 0.220 350 D C -0.195 176.131 176.300 0.043 0.000 1.157 350 D CA 0.491 54.526 54.000 0.058 0.000 0.876 350 D CB -0.838 39.941 40.800 -0.035 0.000 1.107 350 D HN 0.304 nan 8.370 nan 0.000 0.422 351 I N 0.938 121.549 120.570 0.068 0.000 2.342 351 I HA 0.212 4.373 4.170 -0.015 0.000 0.291 351 I C 0.792 176.998 176.117 0.148 0.000 1.010 351 I CA -0.725 60.630 61.300 0.092 0.000 1.308 351 I CB 0.198 38.242 38.000 0.072 0.000 1.400 351 I HN -0.058 nan 8.210 nan 0.000 0.488 352 F N 6.455 126.430 119.950 0.041 0.000 2.466 352 F HA 0.088 4.606 4.527 -0.015 0.000 0.363 352 F C 1.273 177.154 175.800 0.135 0.000 1.109 352 F CA 0.289 58.338 58.000 0.082 0.000 1.161 352 F CB 0.519 39.565 39.000 0.078 0.000 1.117 352 F HN 0.586 nan 8.300 nan 0.000 0.539 353 Q N 4.700 124.397 119.800 -0.171 0.000 2.394 353 Q HA 0.060 4.391 4.340 -0.015 0.000 0.218 353 Q C -1.237 174.691 176.000 -0.120 0.000 0.907 353 Q CA 0.217 55.979 55.803 -0.069 0.000 0.919 353 Q CB 0.835 29.700 28.738 0.212 0.000 1.051 353 Q HN 0.737 nan 8.270 nan 0.000 0.538 354 Y N -0.052 120.016 120.300 -0.387 0.000 2.474 354 Y HA 0.326 4.867 4.550 -0.015 0.000 0.326 354 Y C -2.030 173.935 175.900 0.108 0.000 1.160 354 Y CA -1.395 56.631 58.100 -0.123 0.000 1.056 354 Y CB 0.893 39.404 38.460 0.086 0.000 1.330 354 Y HN 0.072 nan 8.280 nan 0.000 0.447 355 Y N 3.831 123.666 120.300 -0.775 0.000 2.553 355 Y HA 0.640 5.181 4.550 -0.015 0.000 0.347 355 Y C -0.730 174.598 175.900 -0.953 0.000 1.019 355 Y CA -1.349 56.330 58.100 -0.702 0.000 1.032 355 Y CB 0.991 39.436 38.460 -0.026 0.000 1.284 355 Y HN 0.724 nan 8.280 nan 0.000 0.466 356 N N 0.338 118.721 118.700 -0.528 0.000 2.327 356 N HA 0.165 4.896 4.740 -0.015 0.000 0.257 356 N C -1.042 174.400 175.510 -0.112 0.000 1.281 356 N CA -0.237 52.664 53.050 -0.249 0.000 0.942 356 N CB 0.753 39.271 38.487 0.051 0.000 1.199 356 N HN 0.875 nan 8.380 nan 0.000 0.532 357 D N -1.943 118.427 120.400 -0.050 0.000 2.502 357 D HA 0.271 4.902 4.640 -0.015 0.000 0.301 357 D C -0.445 175.838 176.300 -0.028 0.000 1.202 357 D CA -0.415 53.564 54.000 -0.035 0.000 0.878 357 D CB 0.064 40.828 40.800 -0.060 0.000 1.062 357 D HN 0.435 nan 8.370 nan 0.000 0.499 358 S N 0.880 116.577 115.700 -0.006 0.000 2.891 358 S HA 0.219 4.681 4.470 -0.015 0.000 0.247 358 S C 0.241 174.826 174.600 -0.025 0.000 1.063 358 S CA 0.097 58.274 58.200 -0.038 0.000 0.857 358 S CB 0.251 63.449 63.200 -0.004 0.000 0.800 358 S HN 0.127 nan 8.310 nan 0.000 0.540 359 V N 4.479 124.402 119.914 0.014 0.000 2.530 359 V HA 0.392 4.503 4.120 -0.015 0.000 0.282 359 V C -2.383 173.721 176.094 0.016 0.000 1.048 359 V CA -1.726 60.583 62.300 0.014 0.000 0.997 359 V CB 0.744 32.586 31.823 0.031 0.000 0.987 359 V HN 0.367 nan 8.190 nan 0.000 0.477 360 P HA 0.078 nan 4.420 nan 0.000 0.266 360 P C 0.708 178.019 177.300 0.018 0.000 1.195 360 P CA 0.161 63.266 63.100 0.008 0.000 0.768 360 P CB 0.675 32.374 31.700 -0.001 0.000 0.838 361 A N 3.981 126.818 122.820 0.028 0.000 1.927 361 A HA -0.263 4.048 4.320 -0.015 0.000 0.220 361 A C 2.100 179.691 177.584 0.012 0.000 1.185 361 A CA 2.387 54.443 52.037 0.031 0.000 0.639 361 A CB -1.640 17.383 19.000 0.038 0.000 0.820 361 A HN 0.576 nan 8.150 nan 0.000 0.451 362 A N -0.892 121.932 122.820 0.006 0.000 2.121 362 A HA -0.054 4.257 4.320 -0.015 0.000 0.218 362 A C 1.659 179.236 177.584 -0.011 0.000 1.154 362 A CA 1.479 53.515 52.037 -0.003 0.000 0.679 362 A CB -0.304 18.694 19.000 -0.002 0.000 0.795 362 A HN 0.666 nan 8.150 nan 0.000 0.458 363 E N -0.632 119.562 120.200 -0.010 0.000 2.498 363 E HA 0.192 4.533 4.350 -0.015 0.000 0.203 363 E C -0.255 176.328 176.600 -0.027 0.000 1.013 363 E CA -0.397 55.992 56.400 -0.019 0.000 0.927 363 E CB 0.200 29.892 29.700 -0.014 0.000 1.012 363 E HN 0.540 nan 8.360 nan 0.000 0.482 364 M N 1.357 120.945 119.600 -0.021 0.000 2.219 364 M HA 0.030 4.501 4.480 -0.015 0.000 0.353 364 M C 1.274 177.520 176.300 -0.090 0.000 1.304 364 M CA 0.116 55.400 55.300 -0.026 0.000 1.115 364 M CB 1.231 33.833 32.600 0.004 0.000 1.664 364 M HN -0.064 nan 8.290 nan 0.000 0.459 365 V N 3.146 122.963 119.914 -0.163 0.000 2.358 365 V HA -0.136 3.975 4.120 -0.015 0.000 0.246 365 V C 0.393 176.144 176.094 -0.571 0.000 1.047 365 V CA 1.543 63.597 62.300 -0.410 0.000 1.035 365 V CB -0.327 31.131 31.823 -0.608 0.000 0.658 365 V HN 0.601 nan 8.190 nan 0.000 0.452 366 F N 0.593 120.541 119.950 -0.003 0.000 2.403 366 F HA 0.499 5.017 4.527 -0.015 0.000 0.355 366 F C 0.315 176.050 175.800 -0.109 0.000 1.119 366 F CA -1.538 56.429 58.000 -0.055 0.000 1.007 366 F CB 0.837 39.796 39.000 -0.069 0.000 1.194 366 F HN -0.245 nan 8.300 nan 0.000 0.443 367 K N 4.574 124.996 120.400 0.037 0.000 2.453 367 K HA 0.139 4.450 4.320 -0.015 0.000 0.280 367 K C 0.118 176.631 176.600 -0.144 0.000 1.045 367 K CA 0.164 56.424 56.287 -0.046 0.000 1.059 367 K CB 0.247 32.722 32.500 -0.041 0.000 0.901 367 K HN 0.544 nan 8.250 nan 0.000 0.475 368 R N 1.421 121.776 120.500 -0.241 0.000 2.621 368 R HA 0.421 4.752 4.340 -0.015 0.000 0.292 368 R C -0.068 176.041 176.300 -0.319 0.000 0.969 368 R CA -0.638 55.174 56.100 -0.480 0.000 0.887 368 R CB 1.809 31.465 30.300 -1.072 0.000 1.180 368 R HN 0.750 nan 8.270 nan 0.000 0.450 369 T N -1.565 112.922 114.554 -0.111 0.000 2.906 369 T HA 0.393 4.734 4.350 -0.015 0.000 0.295 369 T C -2.168 172.703 174.700 0.285 0.000 1.061 369 T CA -1.986 60.185 62.100 0.118 0.000 1.000 369 T CB 2.558 71.466 68.868 0.066 0.000 1.103 369 T HN 0.068 nan 8.240 nan 0.000 0.486 370 P HA -0.136 nan 4.420 nan 0.000 0.216 370 P C 1.702 179.108 177.300 0.176 0.000 1.154 370 P CA 1.274 64.510 63.100 0.226 0.000 0.865 370 P CB -0.133 31.645 31.700 0.130 0.000 0.789 371 S N -0.524 115.259 115.700 0.138 0.000 2.400 371 S HA -0.240 4.221 4.470 -0.015 0.000 0.232 371 S C 1.851 176.532 174.600 0.135 0.000 1.025 371 S CA 1.281 59.545 58.200 0.107 0.000 0.993 371 S CB -0.869 62.376 63.200 0.074 0.000 0.808 371 S HN 0.408 nan 8.310 nan 0.000 0.478 372 Q N 0.501 120.418 119.800 0.195 0.000 2.311 372 Q HA 0.087 4.418 4.340 -0.015 0.000 0.203 372 Q C 0.145 176.385 176.000 0.400 0.000 0.954 372 Q CA 0.280 56.244 55.803 0.269 0.000 0.885 372 Q CB -0.069 28.818 28.738 0.250 0.000 0.963 372 Q HN 0.294 nan 8.270 nan 0.000 0.471 373 V N 0.776 120.860 119.914 0.283 0.000 2.529 373 V HA 0.140 4.251 4.120 -0.015 0.000 0.292 373 V C 1.213 177.352 176.094 0.075 0.000 1.028 373 V CA 1.398 63.736 62.300 0.064 0.000 1.074 373 V CB 0.505 32.316 31.823 -0.018 0.000 0.958 373 V HN 0.662 nan 8.190 nan 0.000 0.481 374 G N 4.717 113.552 108.800 0.058 0.000 2.213 374 G HA2 -0.203 3.749 3.960 -0.015 0.000 0.236 374 G HA3 -0.203 3.749 3.960 -0.015 0.000 0.236 374 G C 0.337 175.290 174.900 0.090 0.000 0.991 374 G CA -0.019 45.120 45.100 0.066 0.000 0.629 374 G HN 0.599 nan 8.290 nan 0.000 0.517 375 R N 0.462 121.041 120.500 0.132 0.000 2.549 375 R HA 0.418 4.750 4.340 -0.015 0.000 0.267 375 R C 0.375 176.743 176.300 0.114 0.000 1.045 375 R CA -0.692 55.474 56.100 0.109 0.000 1.115 375 R CB 0.426 30.788 30.300 0.104 0.000 1.121 375 R HN 0.222 nan 8.270 nan 0.000 0.543 376 N N 0.818 119.553 118.700 0.059 0.000 2.441 376 N HA -0.090 4.641 4.740 -0.015 0.000 0.251 376 N C 1.065 176.583 175.510 0.013 0.000 1.242 376 N CA 0.190 53.255 53.050 0.025 0.000 0.898 376 N CB 1.359 39.838 38.487 -0.013 0.000 1.100 376 N HN 0.370 nan 8.380 nan 0.000 0.443 377 V N 3.907 123.801 119.914 -0.032 0.000 2.392 377 V HA -0.233 3.878 4.120 -0.015 0.000 0.249 377 V C 2.177 178.234 176.094 -0.061 0.000 1.059 377 V CA 2.451 64.711 62.300 -0.065 0.000 1.051 377 V CB -0.688 31.007 31.823 -0.214 0.000 0.658 377 V HN 0.880 nan 8.190 nan 0.000 0.455 378 E N -0.308 119.830 120.200 -0.103 0.000 2.448 378 E HA -0.242 4.099 4.350 -0.015 0.000 0.203 378 E C 1.588 178.174 176.600 -0.023 0.000 1.046 378 E CA 1.346 57.707 56.400 -0.065 0.000 0.871 378 E CB -0.404 29.239 29.700 -0.095 0.000 0.790 378 E HN 0.580 nan 8.360 nan 0.000 0.545 379 L N -0.024 121.178 121.223 -0.035 0.000 2.607 379 L HA 0.103 4.434 4.340 -0.015 0.000 0.228 379 L C 1.501 178.301 176.870 -0.116 0.000 1.123 379 L CA 0.300 55.112 54.840 -0.048 0.000 0.890 379 L CB 0.470 42.517 42.059 -0.020 0.000 1.103 379 L HN 0.228 nan 8.230 nan 0.000 0.468 380 C N -1.309 117.877 119.300 -0.190 0.000 2.799 380 C HA 0.230 4.681 4.460 -0.015 0.000 0.267 380 C C 0.570 175.166 174.990 -0.657 0.000 1.257 380 C CA -0.181 58.552 59.018 -0.475 0.000 1.702 380 C CB -1.140 26.179 27.740 -0.702 0.000 1.934 380 C HN 0.410 nan 8.230 nan 0.000 0.594 381 H N -0.682 118.309 119.070 -0.132 0.000 2.806 381 H HA 0.382 4.929 4.556 -0.015 0.000 0.367 381 H C -2.618 172.661 175.328 -0.081 0.000 1.136 381 H CA -1.607 54.378 56.048 -0.105 0.000 1.178 381 H CB 0.403 30.095 29.762 -0.116 0.000 1.718 381 H HN -0.123 nan 8.280 nan 0.000 0.540 382 P HA -0.050 nan 4.420 nan 0.000 0.264 382 P C -1.918 175.381 177.300 -0.002 0.000 1.183 382 P CA -0.906 62.198 63.100 0.006 0.000 0.763 382 P CB 0.469 32.169 31.700 -0.001 0.000 0.807 383 P HA -0.228 nan 4.420 nan 0.000 0.216 383 P C 1.159 178.438 177.300 -0.035 0.000 1.150 383 P CA 1.890 64.974 63.100 -0.027 0.000 0.843 383 P CB -0.225 31.459 31.700 -0.026 0.000 0.787 384 K N -1.046 119.334 120.400 -0.033 0.000 2.442 384 K HA -0.045 4.267 4.320 -0.015 0.000 0.198 384 K C 1.435 178.005 176.600 -0.050 0.000 1.044 384 K CA 1.047 57.310 56.287 -0.040 0.000 0.948 384 K CB -0.654 31.823 32.500 -0.037 0.000 0.762 384 K HN 0.043 nan 8.250 nan 0.000 0.472 385 V N 0.668 120.551 119.914 -0.051 0.000 3.605 385 V HA 0.046 4.157 4.120 -0.015 0.000 0.284 385 V C 1.461 177.493 176.094 -0.104 0.000 1.386 385 V CA -0.090 62.168 62.300 -0.070 0.000 1.053 385 V CB 0.142 31.935 31.823 -0.050 0.000 0.857 385 V HN 0.338 nan 8.190 nan 0.000 0.436 386 L N 0.845 122.013 121.223 -0.092 0.000 2.129 386 L HA -0.202 4.129 4.340 -0.015 0.000 0.212 386 L C 1.947 178.739 176.870 -0.131 0.000 1.087 386 L CA 2.377 57.146 54.840 -0.119 0.000 0.757 386 L CB -1.038 40.968 42.059 -0.090 0.000 0.896 386 L HN 0.488 nan 8.230 nan 0.000 0.434 387 D N -0.802 119.535 120.400 -0.106 0.000 2.144 387 D HA -0.157 4.474 4.640 -0.015 0.000 0.200 387 D C 2.112 178.344 176.300 -0.114 0.000 0.978 387 D CA 0.861 54.802 54.000 -0.098 0.000 0.833 387 D CB -0.007 40.747 40.800 -0.078 0.000 0.961 387 D HN 0.280 nan 8.370 nan 0.000 0.470 388 K N 0.562 120.884 120.400 -0.130 0.000 2.103 388 K HA -0.007 4.304 4.320 -0.015 0.000 0.204 388 K C 2.167 178.649 176.600 -0.197 0.000 1.052 388 K CA 0.507 56.705 56.287 -0.149 0.000 0.945 388 K CB -0.216 32.195 32.500 -0.147 0.000 0.722 388 K HN 0.121 nan 8.250 nan 0.000 0.443 389 V N 2.309 122.076 119.914 -0.246 0.000 2.295 389 V HA -0.248 3.864 4.120 -0.015 0.000 0.246 389 V C 2.210 178.207 176.094 -0.161 0.000 1.049 389 V CA 1.744 63.859 62.300 -0.308 0.000 1.024 389 V CB -0.469 31.079 31.823 -0.459 0.000 0.648 389 V HN 0.308 nan 8.190 nan 0.000 0.447 390 K N 0.310 120.612 120.400 -0.164 0.000 2.057 390 K HA -0.243 4.069 4.320 -0.015 0.000 0.207 390 K C 2.240 178.809 176.600 -0.051 0.000 1.049 390 K CA 1.655 57.878 56.287 -0.107 0.000 0.931 390 K CB -0.240 32.193 32.500 -0.112 0.000 0.714 390 K HN 0.284 nan 8.250 nan 0.000 0.440 391 K N 1.415 121.768 120.400 -0.079 0.000 2.097 391 K HA -0.121 4.191 4.320 -0.015 0.000 0.206 391 K C 1.798 178.353 176.600 -0.075 0.000 1.049 391 K CA 1.184 57.427 56.287 -0.074 0.000 0.933 391 K CB -0.267 32.182 32.500 -0.085 0.000 0.717 391 K HN -0.087 nan 8.250 nan 0.000 0.442 392 V N 0.376 120.228 119.914 -0.102 0.000 2.244 392 V HA -0.189 3.922 4.120 -0.015 0.000 0.244 392 V C 2.037 178.068 176.094 -0.104 0.000 1.042 392 V CA 1.930 64.135 62.300 -0.159 0.000 1.006 392 V CB -0.607 30.998 31.823 -0.362 0.000 0.641 392 V HN 0.213 nan 8.190 nan 0.000 0.446 393 F N 0.490 120.324 119.950 -0.193 0.000 2.126 393 F HA -0.197 4.321 4.527 -0.014 0.000 0.299 393 F C 2.528 178.237 175.800 -0.151 0.000 1.096 393 F CA 2.086 60.018 58.000 -0.113 0.000 1.255 393 F CB -0.408 38.538 39.000 -0.089 0.000 0.997 393 F HN 0.211 nan 8.300 nan 0.000 0.479 394 E N 0.331 120.543 120.200 0.020 0.000 2.077 394 E HA -0.194 4.147 4.350 -0.015 0.000 0.193 394 E C 2.295 178.828 176.600 -0.111 0.000 0.989 394 E CA 1.041 57.399 56.400 -0.069 0.000 0.800 394 E CB -0.211 29.456 29.700 -0.054 0.000 0.746 394 E HN 0.375 nan 8.360 nan 0.000 0.452 395 L N 0.555 121.726 121.223 -0.087 0.000 2.093 395 L HA -0.186 4.146 4.340 -0.015 0.000 0.208 395 L C 2.522 179.344 176.870 -0.081 0.000 1.085 395 L CA 0.688 55.482 54.840 -0.077 0.000 0.755 395 L CB -0.293 41.730 42.059 -0.060 0.000 0.904 395 L HN 0.230 nan 8.230 nan 0.000 0.435 396 L N -0.726 120.440 121.223 -0.095 0.000 2.027 396 L HA -0.198 4.133 4.340 -0.015 0.000 0.206 396 L C 2.838 179.609 176.870 -0.165 0.000 1.074 396 L CA 1.172 55.984 54.840 -0.046 0.000 0.745 396 L CB -0.525 41.537 42.059 0.005 0.000 0.898 396 L HN 0.224 nan 8.230 nan 0.000 0.433 397 R N 0.401 120.604 120.500 -0.496 0.000 2.081 397 R HA -0.152 4.179 4.340 -0.015 0.000 0.235 397 R C 1.890 177.919 176.300 -0.451 0.000 1.131 397 R CA 1.702 57.185 56.100 -1.028 0.000 0.960 397 R CB -0.090 29.640 30.300 -0.951 0.000 0.856 397 R HN 0.401 nan 8.270 nan 0.000 0.436 398 N N -0.690 117.865 118.700 -0.242 0.000 2.494 398 N HA -0.014 4.717 4.740 -0.015 0.000 0.182 398 N C 1.006 176.477 175.510 -0.065 0.000 1.076 398 N CA 1.239 54.214 53.050 -0.125 0.000 0.908 398 N CB 0.423 38.855 38.487 -0.092 0.000 0.967 398 N HN 0.517 nan 8.380 nan 0.000 0.449 399 G N 0.575 109.346 108.800 -0.048 0.000 2.157 399 G HA2 -0.328 3.623 3.960 -0.015 0.000 0.248 399 G HA3 -0.328 3.623 3.960 -0.015 0.000 0.248 399 G C 0.847 175.750 174.900 0.005 0.000 0.979 399 G CA 0.434 45.537 45.100 0.004 0.000 0.650 399 G HN 0.373 nan 8.290 nan 0.000 0.529 400 Q N -0.854 118.939 119.800 -0.012 0.000 2.167 400 Q HA 0.063 4.394 4.340 -0.015 0.000 0.202 400 Q C 1.406 177.410 176.000 0.008 0.000 0.970 400 Q CA 0.963 56.763 55.803 -0.005 0.000 0.855 400 Q CB 0.103 28.830 28.738 -0.018 0.000 0.911 400 Q HN 0.420 nan 8.270 nan 0.000 0.438 401 R N -0.346 120.160 120.500 0.011 0.000 2.744 401 R HA 0.172 4.503 4.340 -0.015 0.000 0.279 401 R C -0.534 175.795 176.300 0.049 0.000 0.977 401 R CA -0.390 55.727 56.100 0.028 0.000 0.906 401 R CB 1.504 31.813 30.300 0.016 0.000 1.197 401 R HN 0.009 nan 8.270 nan 0.000 0.463 402 D N 1.296 121.736 120.400 0.066 0.000 2.262 402 D HA 0.086 4.718 4.640 -0.015 0.000 0.212 402 D C -0.254 176.105 176.300 0.099 0.000 0.964 402 D CA 1.209 55.263 54.000 0.089 0.000 0.875 402 D CB 0.736 41.589 40.800 0.088 0.000 0.996 402 D HN 0.269 nan 8.370 nan 0.000 0.497 403 K N -0.115 120.341 120.400 0.093 0.000 2.477 403 K HA 0.606 4.917 4.320 -0.015 0.000 0.255 403 K C -1.249 175.399 176.600 0.080 0.000 0.952 403 K CA -0.749 55.596 56.287 0.096 0.000 0.826 403 K CB 3.587 36.160 32.500 0.122 0.000 1.331 403 K HN -0.315 nan 8.250 nan 0.000 0.437 404 V N 2.000 121.958 119.914 0.074 0.000 2.531 404 V HA 0.349 4.460 4.120 -0.015 0.000 0.301 404 V C -1.010 175.130 176.094 0.077 0.000 1.034 404 V CA -0.939 61.398 62.300 0.062 0.000 0.865 404 V CB 1.675 33.502 31.823 0.006 0.000 0.995 404 V HN 0.774 nan 8.190 nan 0.000 0.424 405 N N 4.010 122.758 118.700 0.079 0.000 2.335 405 N HA 0.901 5.632 4.740 -0.015 0.000 0.304 405 N C -1.060 174.441 175.510 -0.016 0.000 1.135 405 N CA -0.788 52.278 53.050 0.026 0.000 0.817 405 N CB 2.133 40.700 38.487 0.132 0.000 1.294 405 N HN 0.515 nan 8.380 nan 0.000 0.497 406 M N 0.529 120.070 119.600 -0.098 0.000 2.531 406 M HA 0.594 5.065 4.480 -0.015 0.000 0.286 406 M C -1.829 174.494 176.300 0.038 0.000 1.232 406 M CA -0.495 54.697 55.300 -0.180 0.000 0.877 406 M CB 1.821 34.397 32.600 -0.041 0.000 1.726 406 M HN 0.715 nan 8.290 nan 0.000 0.463 407 W N 1.239 122.575 121.300 0.060 0.000 3.217 407 W HA 0.883 5.538 4.660 -0.009 0.000 0.323 407 W C -2.015 174.530 176.519 0.043 0.000 1.216 407 W CA -1.138 56.214 57.345 0.013 0.000 1.194 407 W CB 0.761 30.380 29.460 0.264 0.000 1.397 407 W HN 0.747 nan 8.180 nan 0.000 0.537 408 F N -0.080 119.733 119.950 -0.229 0.000 2.770 408 F HA 0.482 5.002 4.527 -0.013 0.000 0.313 408 F C -1.034 174.364 175.800 -0.670 0.000 1.154 408 F CA -1.614 56.170 58.000 -0.360 0.000 0.923 408 F CB 1.344 40.238 39.000 -0.177 0.000 1.301 408 F HN 0.580 nan 8.300 nan 0.000 0.449 409 Q N 1.563 121.208 119.800 -0.258 0.000 2.267 409 Q HA 0.499 4.831 4.340 -0.015 0.000 0.255 409 Q C -0.771 175.282 176.000 0.087 0.000 0.923 409 Q CA -0.200 55.507 55.803 -0.161 0.000 0.925 409 Q CB 1.691 30.501 28.738 0.119 0.000 1.195 409 Q HN 0.818 nan 8.270 nan 0.000 0.417 410 S N 3.960 119.662 115.700 0.002 0.000 2.415 410 S HA 0.124 4.585 4.470 -0.015 0.000 0.313 410 S C 0.550 175.178 174.600 0.046 0.000 1.067 410 S CA -0.654 57.590 58.200 0.072 0.000 1.099 410 S CB 0.274 63.476 63.200 0.003 0.000 0.991 410 S HN 0.770 nan 8.310 nan 0.000 0.491 411 E N 4.570 124.805 120.200 0.057 0.000 2.085 411 E HA -0.226 4.115 4.350 -0.015 0.000 0.194 411 E C 1.884 178.499 176.600 0.024 0.000 0.994 411 E CA 0.955 57.380 56.400 0.042 0.000 0.801 411 E CB -0.250 29.473 29.700 0.038 0.000 0.743 411 E HN 0.724 nan 8.360 nan 0.000 0.453 412 R N 0.216 120.724 120.500 0.013 0.000 2.081 412 R HA -0.115 4.216 4.340 -0.015 0.000 0.235 412 R C 1.912 178.209 176.300 -0.004 0.000 1.131 412 R CA 0.987 57.087 56.100 0.000 0.000 0.960 412 R CB 0.039 30.334 30.300 -0.010 0.000 0.856 412 R HN 0.072 nan 8.270 nan 0.000 0.436 413 L N -0.584 120.634 121.223 -0.009 0.000 2.477 413 L HA 0.272 4.603 4.340 -0.015 0.000 0.220 413 L C 1.049 177.916 176.870 -0.004 0.000 1.106 413 L CA 1.381 56.211 54.840 -0.017 0.000 0.851 413 L CB -0.241 41.794 42.059 -0.039 0.000 0.994 413 L HN 0.491 nan 8.230 nan 0.000 0.462 414 G N 0.881 109.688 108.800 0.011 0.000 2.272 414 G HA2 -0.308 3.643 3.960 -0.015 0.000 0.280 414 G HA3 -0.308 3.643 3.960 -0.015 0.000 0.280 414 G C 0.386 175.308 174.900 0.037 0.000 1.067 414 G CA 0.318 45.436 45.100 0.030 0.000 0.902 414 G HN 0.357 nan 8.290 nan 0.000 0.500 415 K N -1.083 119.330 120.400 0.023 0.000 2.259 415 K HA 0.615 4.926 4.320 -0.015 0.000 0.249 415 K C -0.968 175.664 176.600 0.053 0.000 0.942 415 K CA -1.045 55.255 56.287 0.022 0.000 0.816 415 K CB 1.714 34.187 32.500 -0.045 0.000 1.155 415 K HN 0.059 nan 8.250 nan 0.000 0.428 416 F N 2.840 122.789 119.950 -0.001 0.000 2.334 416 F HA 0.215 4.737 4.527 -0.008 0.000 0.367 416 F C -0.469 175.321 175.800 -0.017 0.000 1.115 416 F CA -0.687 57.331 58.000 0.030 0.000 1.116 416 F CB 0.751 39.849 39.000 0.164 0.000 1.230 416 F HN 0.080 nan 8.300 nan 0.000 0.484 417 V N 7.190 126.783 119.914 -0.535 0.000 2.432 417 V HA 0.075 4.187 4.120 -0.015 0.000 0.271 417 V C -0.793 175.189 176.094 -0.188 0.000 1.046 417 V CA -0.535 61.471 62.300 -0.489 0.000 0.945 417 V CB 0.626 31.769 31.823 -1.133 0.000 0.992 417 V HN 0.604 nan 8.190 nan 0.000 0.471 418 Y N 4.691 124.988 120.300 -0.004 0.000 2.328 418 Y HA 0.637 5.180 4.550 -0.011 0.000 0.333 418 Y C -0.389 175.599 175.900 0.146 0.000 0.958 418 Y CA -0.618 57.584 58.100 0.171 0.000 1.167 418 Y CB 1.712 40.317 38.460 0.242 0.000 1.151 418 Y HN 0.433 nan 8.280 nan 0.000 0.470 419 V N 5.344 125.170 119.914 -0.146 0.000 2.435 419 V HA 0.534 4.645 4.120 -0.015 0.000 0.290 419 V C -0.358 175.556 176.094 -0.301 0.000 1.030 419 V CA -0.529 61.701 62.300 -0.116 0.000 0.881 419 V CB 1.726 33.573 31.823 0.039 0.000 0.983 419 V HN 0.831 nan 8.190 nan 0.000 0.445 420 T N 4.266 118.573 114.554 -0.411 0.000 2.841 420 T HA 0.572 4.913 4.350 -0.015 0.000 0.285 420 T C -1.124 173.244 174.700 -0.555 0.000 0.991 420 T CA -0.300 61.507 62.100 -0.488 0.000 0.966 420 T CB 0.858 69.235 68.868 -0.818 0.000 0.962 420 T HN 0.426 nan 8.240 nan 0.000 0.438 421 Y N 1.656 121.813 120.300 -0.239 0.000 2.331 421 Y HA 0.616 5.158 4.550 -0.015 0.000 0.338 421 Y C 0.365 176.194 175.900 -0.119 0.000 0.976 421 Y CA -0.776 57.216 58.100 -0.180 0.000 1.137 421 Y CB 1.353 39.700 38.460 -0.189 0.000 1.172 421 Y HN 0.790 nan 8.280 nan 0.000 0.478 422 A N 2.361 125.223 122.820 0.072 0.000 2.355 422 A HA 0.843 5.154 4.320 -0.015 0.000 0.317 422 A C -0.702 176.965 177.584 0.139 0.000 1.094 422 A CA -0.791 51.323 52.037 0.128 0.000 0.764 422 A CB 0.667 19.799 19.000 0.221 0.000 1.230 422 A HN 0.817 nan 8.150 nan 0.000 0.448 423 A N 1.525 124.437 122.820 0.153 0.000 2.450 423 A HA 0.522 4.834 4.320 -0.015 0.000 0.255 423 A C -0.055 177.601 177.584 0.121 0.000 1.096 423 A CA -0.116 52.041 52.037 0.200 0.000 0.778 423 A CB -0.045 19.130 19.000 0.292 0.000 1.031 423 A HN 1.135 nan 8.150 nan 0.000 0.494 424 V N 5.015 124.941 119.914 0.019 0.000 2.364 424 V HA 0.340 4.451 4.120 -0.015 0.000 0.272 424 V C 0.441 176.503 176.094 -0.054 0.000 1.036 424 V CA -0.128 62.176 62.300 0.007 0.000 0.880 424 V CB 0.400 32.257 31.823 0.057 0.000 0.991 424 V HN 0.927 nan 8.190 nan 0.000 0.460 425 R N 2.724 123.233 120.500 0.014 0.000 2.670 425 R HA 0.492 4.823 4.340 -0.015 0.000 0.289 425 R C -0.759 175.548 176.300 0.011 0.000 0.965 425 R CA -0.898 55.219 56.100 0.029 0.000 0.899 425 R CB 2.100 32.448 30.300 0.080 0.000 1.173 425 R HN 0.850 nan 8.270 nan 0.000 0.456 426 D N 0.476 120.881 120.400 0.009 0.000 2.414 426 D HA -0.093 4.538 4.640 -0.015 0.000 0.259 426 D C 1.009 177.312 176.300 0.006 0.000 1.269 426 D CA -0.319 53.678 54.000 -0.003 0.000 1.028 426 D CB 0.504 41.300 40.800 -0.008 0.000 1.093 426 D HN 0.546 nan 8.370 nan 0.000 0.545 427 Q N -1.089 118.709 119.800 -0.004 0.000 2.224 427 Q HA -0.114 4.217 4.340 -0.015 0.000 0.203 427 Q C 1.630 177.636 176.000 0.009 0.000 0.970 427 Q CA 1.388 57.191 55.803 -0.000 0.000 0.865 427 Q CB -0.424 28.308 28.738 -0.010 0.000 0.922 427 Q HN 0.504 nan 8.270 nan 0.000 0.445 428 A N 1.067 123.894 122.820 0.012 0.000 2.206 428 A HA 0.337 4.648 4.320 -0.015 0.000 0.211 428 A C 1.673 179.275 177.584 0.030 0.000 1.158 428 A CA 0.748 52.797 52.037 0.019 0.000 0.761 428 A CB -0.459 18.552 19.000 0.018 0.000 0.801 428 A HN 0.671 nan 8.150 nan 0.000 0.473 429 G N -0.633 108.189 108.800 0.037 0.000 2.141 429 G HA2 -0.190 3.761 3.960 -0.015 0.000 0.242 429 G HA3 -0.190 3.761 3.960 -0.015 0.000 0.242 429 G C -0.372 174.575 174.900 0.078 0.000 0.982 429 G CA 0.176 45.308 45.100 0.053 0.000 0.662 429 G HN 0.483 nan 8.290 nan 0.000 0.527 430 D N -0.423 120.023 120.400 0.077 0.000 2.264 430 D HA 0.448 5.079 4.640 -0.015 0.000 0.249 430 D C 0.311 176.703 176.300 0.153 0.000 1.070 430 D CA -0.439 53.629 54.000 0.113 0.000 0.912 430 D CB 0.884 41.736 40.800 0.087 0.000 1.193 430 D HN 0.057 nan 8.370 nan 0.000 0.427 431 F N 1.842 121.818 119.950 0.044 0.000 2.543 431 F HA -0.006 4.512 4.527 -0.015 0.000 0.375 431 F C 1.179 177.025 175.800 0.076 0.000 1.075 431 F CA 0.396 58.431 58.000 0.058 0.000 1.225 431 F CB 0.629 39.660 39.000 0.051 0.000 1.099 431 F HN 0.097 nan 8.300 nan 0.000 0.561 432 Q N 4.602 124.109 119.800 -0.489 0.000 2.189 432 Q HA 0.361 4.692 4.340 -0.015 0.000 0.223 432 Q C 0.578 176.340 176.000 -0.397 0.000 0.828 432 Q CA 0.437 56.062 55.803 -0.296 0.000 0.967 432 Q CB 0.935 29.617 28.738 -0.093 0.000 1.139 432 Q HN 0.969 nan 8.270 nan 0.000 0.497 433 G N -0.330 107.786 108.800 -1.139 0.000 2.346 433 G HA2 0.055 4.006 3.960 -0.015 0.000 0.294 433 G HA3 0.055 4.006 3.960 -0.015 0.000 0.294 433 G C -1.719 172.921 174.900 -0.432 0.000 1.294 433 G CA -0.741 43.965 45.100 -0.658 0.000 0.962 433 G HN -0.078 nan 8.290 nan 0.000 0.508 434 V N 0.482 120.297 119.914 -0.165 0.000 2.487 434 V HA 0.667 4.779 4.120 -0.015 0.000 0.298 434 V C -0.344 175.828 176.094 0.130 0.000 1.028 434 V CA -0.679 61.596 62.300 -0.041 0.000 0.860 434 V CB 1.407 33.029 31.823 -0.337 0.000 0.991 434 V HN 0.995 nan 8.190 nan 0.000 0.427 435 L N 4.745 126.114 121.223 0.243 0.000 2.272 435 L HA 0.598 4.930 4.340 -0.015 0.000 0.289 435 L C -0.130 176.852 176.870 0.187 0.000 1.032 435 L CA 0.308 55.361 54.840 0.355 0.000 0.810 435 L CB 1.266 43.555 42.059 0.382 0.000 1.205 435 L HN 0.813 nan 8.230 nan 0.000 0.422 436 E N 4.511 124.788 120.200 0.127 0.000 2.171 436 E HA 0.449 4.790 4.350 -0.015 0.000 0.271 436 E C -1.911 174.724 176.600 0.059 0.000 0.916 436 E CA -0.719 55.570 56.400 -0.185 0.000 0.774 436 E CB 1.184 30.613 29.700 -0.451 0.000 1.128 436 E HN 0.602 nan 8.360 nan 0.000 0.403 437 Y N 0.543 120.818 120.300 -0.040 0.000 2.457 437 Y HA 0.640 5.181 4.550 -0.016 0.000 0.343 437 Y C -1.469 174.476 175.900 0.075 0.000 0.994 437 Y CA -1.205 56.931 58.100 0.059 0.000 1.031 437 Y CB 1.161 39.685 38.460 0.107 0.000 1.246 437 Y HN 0.086 nan 8.280 nan 0.000 0.449 438 V N 3.936 124.002 119.914 0.253 0.000 2.540 438 V HA 0.491 4.603 4.120 -0.015 0.000 0.302 438 V C -0.708 175.527 176.094 0.236 0.000 1.035 438 V CA -0.604 61.830 62.300 0.224 0.000 0.873 438 V CB 1.543 33.528 31.823 0.270 0.000 0.992 438 V HN 0.917 nan 8.190 nan 0.000 0.428 439 Q N 2.084 122.031 119.800 0.244 0.000 2.394 439 Q HA 0.451 4.782 4.340 -0.015 0.000 0.273 439 Q C -1.556 174.522 176.000 0.129 0.000 1.089 439 Q CA -0.747 55.177 55.803 0.201 0.000 0.812 439 Q CB 2.429 31.334 28.738 0.278 0.000 1.353 439 Q HN 0.802 nan 8.270 nan 0.000 0.438 440 D N 3.020 123.441 120.400 0.037 0.000 2.313 440 D HA 0.169 4.800 4.640 -0.015 0.000 0.239 440 D C 0.518 176.755 176.300 -0.105 0.000 1.142 440 D CA -0.323 53.672 54.000 -0.009 0.000 0.847 440 D CB 0.719 41.489 40.800 -0.051 0.000 1.082 440 D HN 0.627 nan 8.370 nan 0.000 0.480 441 I N 0.943 121.525 120.570 0.021 0.000 3.956 441 I HA 0.236 4.398 4.170 -0.015 0.000 0.333 441 I C 1.767 177.769 176.117 -0.192 0.000 1.302 441 I CA -0.505 60.714 61.300 -0.134 0.000 1.122 441 I CB 0.196 38.279 38.000 0.139 0.000 1.013 441 I HN 0.169 nan 8.210 nan 0.000 0.405 442 K N 2.409 122.843 120.400 0.056 0.000 2.044 442 K HA -0.089 4.222 4.320 -0.015 0.000 0.210 442 K C -0.562 176.031 176.600 -0.012 0.000 1.049 442 K CA 2.112 58.510 56.287 0.184 0.000 0.927 442 K CB -0.928 31.679 32.500 0.179 0.000 0.713 442 K HN 0.274 nan 8.250 nan 0.000 0.443 443 P HA -0.149 nan 4.420 nan 0.000 0.218 443 P C 0.499 177.689 177.300 -0.183 0.000 1.146 443 P CA 1.098 64.062 63.100 -0.227 0.000 0.813 443 P CB -0.008 31.481 31.700 -0.351 0.000 0.778 444 F N -2.651 117.135 119.950 -0.273 0.000 2.604 444 F HA 0.068 4.583 4.527 -0.021 0.000 0.298 444 F C 1.561 177.076 175.800 -0.475 0.000 1.131 444 F CA 0.436 58.186 58.000 -0.417 0.000 1.457 444 F CB -1.412 37.231 39.000 -0.594 0.000 1.095 444 F HN -0.060 nan 8.300 nan 0.000 0.574 445 F N -0.369 119.626 119.950 0.074 0.000 2.727 445 F HA 0.162 4.675 4.527 -0.023 0.000 0.302 445 F C 1.010 176.813 175.800 0.005 0.000 1.097 445 F CA 0.179 58.181 58.000 0.004 0.000 1.330 445 F CB -0.120 38.840 39.000 -0.067 0.000 1.084 445 F HN -0.032 nan 8.300 nan 0.000 0.578 446 E N 0.101 120.380 120.200 0.133 0.000 2.812 446 E HA 0.175 4.516 4.350 -0.015 0.000 0.211 446 E C 1.538 178.179 176.600 0.068 0.000 0.986 446 E CA 0.020 56.477 56.400 0.095 0.000 1.119 446 E CB 0.287 30.033 29.700 0.078 0.000 1.046 446 E HN 0.436 nan 8.360 nan 0.000 0.474 447 L N 0.551 121.812 121.223 0.064 0.000 2.093 447 L HA -0.041 4.290 4.340 -0.015 0.000 0.208 447 L C 0.456 177.347 176.870 0.034 0.000 1.085 447 L CA 0.904 55.773 54.840 0.049 0.000 0.755 447 L CB -0.058 42.027 42.059 0.042 0.000 0.904 447 L HN 0.064 nan 8.230 nan 0.000 0.435 448 D N 0.974 121.393 120.400 0.032 0.000 2.393 448 D HA 0.176 4.807 4.640 -0.015 0.000 0.232 448 D C -0.263 176.043 176.300 0.011 0.000 1.192 448 D CA 0.395 54.403 54.000 0.013 0.000 0.882 448 D CB 1.228 42.033 40.800 0.008 0.000 1.038 448 D HN -0.107 nan 8.370 nan 0.000 0.499 449 S N 1.538 117.239 115.700 0.001 0.000 2.571 449 S HA 0.108 4.569 4.470 -0.015 0.000 0.284 449 S C 0.981 175.532 174.600 -0.082 0.000 1.128 449 S CA -0.764 57.433 58.200 -0.006 0.000 0.970 449 S CB 1.211 64.452 63.200 0.068 0.000 1.039 449 S HN 0.346 nan 8.310 nan 0.000 0.485 450 E N 3.764 123.821 120.200 -0.239 0.000 2.418 450 E HA -0.009 4.332 4.350 -0.015 0.000 0.197 450 E C -0.436 175.888 176.600 -0.461 0.000 1.026 450 E CA 0.676 56.836 56.400 -0.400 0.000 0.862 450 E CB -0.173 29.184 29.700 -0.572 0.000 0.799 450 E HN 0.528 nan 8.360 nan 0.000 0.518 451 F N 0.000 119.954 119.950 0.007 0.000 2.286 451 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 451 F CA 0.000 58.004 58.000 0.006 0.000 1.383 451 F CB 0.000 39.004 39.000 0.006 0.000 1.145 451 F HN 0.000 nan 8.300 nan 0.000 0.574