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 1k7a_1_D DATA FIRST_RESID 333 DATA SEQUENCE GPIQLWQFLL ELLTDKSCQS FISWTGDGWE FKLSDPDEVA RRWGKRKNKP DATA SEQUENCE KMNYEKLSRG LRYYYDKNII HKTAGKRYVY RFVCDLQSLL GYTPEELHAM DATA SEQUENCE LDVK 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 333 G HA2 0.000 nan 3.960 nan 0.000 0.244 333 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 333 G C 0.000 174.912 174.900 0.019 0.000 0.946 333 G CA 0.000 45.112 45.100 0.019 0.000 0.502 334 P HA 0.502 nan 4.420 nan 0.000 0.287 334 P C 0.079 177.413 177.300 0.058 0.000 1.281 334 P CA -0.649 62.463 63.100 0.020 0.000 0.781 334 P CB 1.838 33.539 31.700 0.002 0.000 0.903 335 I N 2.171 122.778 120.570 0.063 0.000 2.919 335 I HA -0.142 4.029 4.170 0.000 0.000 0.303 335 I C 0.365 176.618 176.117 0.228 0.000 1.221 335 I CA 0.844 62.213 61.300 0.114 0.000 1.444 335 I CB 0.157 38.252 38.000 0.158 0.000 1.331 335 I HN 0.355 nan 8.210 nan 0.000 0.572 336 Q N 5.632 125.538 119.800 0.178 0.000 2.222 336 Q HA 0.199 4.539 4.340 0.000 0.000 0.252 336 Q C 0.831 176.966 176.000 0.225 0.000 0.926 336 Q CA -0.759 55.221 55.803 0.295 0.000 0.899 336 Q CB 1.701 30.625 28.738 0.309 0.000 1.250 336 Q HN 0.741 nan 8.270 nan 0.000 0.441 337 L N 3.767 125.102 121.223 0.187 0.000 2.034 337 L HA -0.241 4.099 4.340 0.000 0.000 0.217 337 L C 1.841 178.731 176.870 0.034 0.000 1.077 337 L CA 2.119 56.722 54.840 -0.394 0.000 0.769 337 L CB -0.565 41.260 42.059 -0.391 0.000 0.890 337 L HN 0.909 nan 8.230 nan 0.000 0.435 338 W N -0.437 120.944 121.300 0.135 0.000 2.392 338 W HA -0.176 4.485 4.660 0.000 0.000 0.279 338 W C 1.807 178.380 176.519 0.090 0.000 1.225 338 W CA 1.099 58.456 57.345 0.019 0.000 1.233 338 W CB -1.191 28.056 29.460 -0.355 0.000 1.122 338 W HN 0.399 nan 8.180 nan 0.000 0.561 339 Q N -0.018 119.429 119.800 -0.587 0.000 2.089 339 Q HA -0.110 4.230 4.340 0.000 0.000 0.195 339 Q C 2.245 178.139 176.000 -0.177 0.000 0.963 339 Q CA 1.578 57.003 55.803 -0.629 0.000 0.834 339 Q CB -0.831 27.498 28.738 -0.682 0.000 0.906 339 Q HN 0.198 nan 8.270 nan 0.000 0.452 340 F N 1.688 121.539 119.950 -0.166 0.000 2.154 340 F HA -0.194 4.333 4.527 0.000 0.000 0.301 340 F C 1.650 177.416 175.800 -0.057 0.000 1.087 340 F CA 1.256 59.234 58.000 -0.036 0.000 1.274 340 F CB -0.064 38.988 39.000 0.087 0.000 1.009 340 F HN -0.028 nan 8.300 nan 0.000 0.485 341 L N -0.774 120.398 121.223 -0.085 0.000 2.201 341 L HA -0.177 4.163 4.340 0.000 0.000 0.212 341 L C 2.204 178.943 176.870 -0.219 0.000 1.105 341 L CA 0.307 55.039 54.840 -0.181 0.000 0.775 341 L CB -0.598 41.414 42.059 -0.078 0.000 0.913 341 L HN 0.221 nan 8.230 nan 0.000 0.440 342 L N -0.046 121.079 121.223 -0.163 0.000 2.179 342 L HA -0.123 4.217 4.340 0.000 0.000 0.208 342 L C 2.467 179.233 176.870 -0.174 0.000 1.096 342 L CA 1.495 56.212 54.840 -0.205 0.000 0.779 342 L CB -0.602 41.289 42.059 -0.280 0.000 0.922 342 L HN 0.266 nan 8.230 nan 0.000 0.443 343 E N -0.473 119.607 120.200 -0.201 0.000 2.051 343 E HA -0.208 4.142 4.350 0.000 0.000 0.192 343 E C 2.191 178.674 176.600 -0.196 0.000 0.991 343 E CA 1.218 57.513 56.400 -0.175 0.000 0.799 343 E CB -0.082 29.519 29.700 -0.165 0.000 0.748 343 E HN 0.480 nan 8.360 nan 0.000 0.449 344 L N 0.519 121.558 121.223 -0.308 0.000 2.141 344 L HA -0.116 4.225 4.340 0.000 0.000 0.209 344 L C 2.377 179.136 176.870 -0.184 0.000 1.094 344 L CA 0.589 55.290 54.840 -0.232 0.000 0.763 344 L CB -0.200 41.716 42.059 -0.237 0.000 0.908 344 L HN 0.217 nan 8.230 nan 0.000 0.437 345 L N -0.392 120.707 121.223 -0.207 0.000 2.599 345 L HA -0.020 4.320 4.340 0.000 0.000 0.230 345 L C 1.964 178.942 176.870 0.181 0.000 1.141 345 L CA 0.766 55.493 54.840 -0.189 0.000 0.877 345 L CB -0.379 41.328 42.059 -0.587 0.000 1.009 345 L HN 0.382 nan 8.230 nan 0.000 0.447 346 T N -6.326 108.272 114.554 0.073 0.000 3.044 346 T HA 0.067 4.417 4.350 0.000 0.000 0.260 346 T C 0.434 175.144 174.700 0.017 0.000 1.019 346 T CA -0.369 61.780 62.100 0.081 0.000 0.921 346 T CB 0.160 69.037 68.868 0.015 0.000 1.053 346 T HN -0.040 nan 8.240 nan 0.000 0.533 347 D N 1.527 121.919 120.400 -0.013 0.000 2.454 347 D HA 0.326 4.966 4.640 0.000 0.000 0.225 347 D C 0.967 177.241 176.300 -0.042 0.000 1.081 347 D CA -0.486 53.498 54.000 -0.027 0.000 0.864 347 D CB 1.285 42.065 40.800 -0.034 0.000 1.040 347 D HN 0.098 nan 8.370 nan 0.000 0.517 348 K N 0.864 121.251 120.400 -0.022 0.000 2.144 348 K HA -0.177 4.143 4.320 0.000 0.000 0.209 348 K C 1.480 178.038 176.600 -0.069 0.000 1.047 348 K CA 1.548 57.817 56.287 -0.030 0.000 0.927 348 K CB -0.108 32.384 32.500 -0.012 0.000 0.716 348 K HN 0.409 nan 8.250 nan 0.000 0.454 349 S N -0.418 115.247 115.700 -0.058 0.000 2.881 349 S HA -0.012 4.458 4.470 0.000 0.000 0.228 349 S C 1.061 175.580 174.600 -0.135 0.000 0.965 349 S CA 0.104 58.267 58.200 -0.061 0.000 0.998 349 S CB -0.432 62.763 63.200 -0.009 0.000 0.795 349 S HN 0.275 nan 8.310 nan 0.000 0.518 350 C N 0.166 119.295 119.300 -0.284 0.000 3.785 350 C HA 0.335 4.795 4.460 0.000 0.000 0.312 350 C C 1.993 176.459 174.990 -0.872 0.000 1.566 350 C CA -0.538 58.035 59.018 -0.742 0.000 1.837 350 C CB -0.543 26.893 27.740 -0.506 0.000 2.826 350 C HN 0.627 nan 8.230 nan 0.000 0.667 351 Q N 0.644 120.193 119.800 -0.418 0.000 2.508 351 Q HA -0.104 4.236 4.340 0.000 0.000 0.214 351 Q C 1.961 177.798 176.000 -0.270 0.000 0.979 351 Q CA 0.887 56.526 55.803 -0.274 0.000 0.911 351 Q CB -0.067 28.600 28.738 -0.117 0.000 0.969 351 Q HN 0.531 nan 8.270 nan 0.000 0.504 352 S N -0.101 115.382 115.700 -0.361 0.000 2.489 352 S HA -0.020 4.450 4.470 0.000 0.000 0.228 352 S C 0.910 175.469 174.600 -0.067 0.000 0.995 352 S CA 0.544 58.642 58.200 -0.169 0.000 0.934 352 S CB 0.150 63.314 63.200 -0.061 0.000 0.771 352 S HN 0.555 nan 8.310 nan 0.000 0.522 353 F N -0.938 119.010 119.950 -0.003 0.000 2.871 353 F HA 0.603 5.130 4.527 0.000 0.000 0.344 353 F C -0.131 175.662 175.800 -0.012 0.000 1.078 353 F CA -0.977 57.016 58.000 -0.010 0.000 1.149 353 F CB 0.426 39.423 39.000 -0.005 0.000 1.087 353 F HN -0.023 nan 8.300 nan 0.000 0.557 354 I N 1.358 121.878 120.570 -0.084 0.000 2.785 354 I HA 0.604 4.774 4.170 0.000 0.000 0.293 354 I C -1.389 174.650 176.117 -0.129 0.000 1.446 354 I CA -0.344 60.956 61.300 0.000 0.000 1.028 354 I CB 1.976 40.044 38.000 0.114 0.000 1.349 354 I HN 0.216 nan 8.210 nan 0.000 0.438 355 S N 3.535 119.196 115.700 -0.065 0.000 2.615 355 S HA 0.529 4.999 4.470 0.000 0.000 0.268 355 S C -1.786 172.785 174.600 -0.048 0.000 1.146 355 S CA -0.949 57.188 58.200 -0.104 0.000 0.818 355 S CB 0.577 63.764 63.200 -0.022 0.000 1.111 355 S HN 0.620 nan 8.310 nan 0.000 0.465 356 W N 1.039 122.436 121.300 0.161 0.000 2.218 356 W HA 0.448 5.108 4.660 0.000 0.000 0.326 356 W C 1.573 178.137 176.519 0.074 0.000 1.276 356 W CA -0.085 57.382 57.345 0.204 0.000 1.210 356 W CB 0.558 30.154 29.460 0.226 0.000 1.143 356 W HN 0.791 nan 8.180 nan 0.000 0.563 357 T N 1.353 116.104 114.554 0.328 0.000 2.904 357 T HA 0.062 4.412 4.350 0.000 0.000 0.267 357 T C 1.605 176.315 174.700 0.016 0.000 1.059 357 T CA 1.673 63.861 62.100 0.147 0.000 1.137 357 T CB -0.386 68.572 68.868 0.150 0.000 0.879 357 T HN 0.911 nan 8.240 nan 0.000 0.467 358 G N 1.233 109.969 108.800 -0.106 0.000 2.231 358 G HA2 -0.169 3.791 3.960 0.000 0.000 0.206 358 G HA3 -0.169 3.791 3.960 0.000 0.000 0.206 358 G C -0.109 174.699 174.900 -0.153 0.000 0.996 358 G CA 0.001 44.883 45.100 -0.363 0.000 0.645 358 G HN 0.530 nan 8.290 nan 0.000 0.498 359 D N 1.062 121.469 120.400 0.011 0.000 2.443 359 D HA 0.553 5.193 4.640 0.000 0.000 0.221 359 D C 1.391 177.745 176.300 0.090 0.000 1.097 359 D CA 1.272 55.301 54.000 0.048 0.000 0.865 359 D CB 0.220 41.052 40.800 0.054 0.000 1.034 359 D HN 1.238 nan 8.370 nan 0.000 0.511 360 G N 3.649 112.438 108.800 -0.018 0.000 2.627 360 G HA2 -0.344 3.616 3.960 0.000 0.000 0.312 360 G HA3 -0.344 3.616 3.960 0.000 0.000 0.312 360 G C 0.687 175.450 174.900 -0.227 0.000 1.299 360 G CA 0.602 45.531 45.100 -0.285 0.000 0.989 360 G HN 0.634 nan 8.290 nan 0.000 0.547 361 W N 1.820 123.326 121.300 0.345 0.000 3.400 361 W HA 0.465 5.125 4.660 0.000 0.000 0.347 361 W C 1.206 178.268 176.519 0.904 0.000 1.218 361 W CA 0.046 57.779 57.345 0.647 0.000 1.837 361 W CB 0.233 30.046 29.460 0.589 0.000 1.067 361 W HN 0.607 nan 8.180 nan 0.000 0.701 362 E N 2.014 122.659 120.200 0.742 0.000 2.344 362 E HA 0.176 4.526 4.350 0.000 0.000 0.270 362 E C -0.369 176.626 176.600 0.658 0.000 1.021 362 E CA -0.366 56.374 56.400 0.567 0.000 0.887 362 E CB 0.459 30.329 29.700 0.284 0.000 0.997 362 E HN 0.084 nan 8.360 nan 0.000 0.429 363 F N 1.984 122.097 119.950 0.272 0.000 2.764 363 F HA 0.672 5.199 4.527 0.000 0.000 0.347 363 F C -1.044 174.828 175.800 0.119 0.000 1.151 363 F CA -1.440 56.622 58.000 0.103 0.000 1.021 363 F CB 1.026 39.921 39.000 -0.174 0.000 1.438 363 F HN 0.289 nan 8.300 nan 0.000 0.516 364 K N 1.486 121.997 120.400 0.185 0.000 2.588 364 K HA 0.407 4.727 4.320 0.000 0.000 0.250 364 K C -1.934 174.770 176.600 0.173 0.000 0.972 364 K CA -0.582 55.776 56.287 0.117 0.000 0.821 364 K CB 1.587 34.144 32.500 0.096 0.000 1.249 364 K HN 0.877 nan 8.250 nan 0.000 0.442 365 L N 4.444 125.779 121.223 0.187 0.000 2.448 365 L HA 0.106 4.446 4.340 0.000 0.000 0.278 365 L C 1.172 178.041 176.870 -0.002 0.000 1.201 365 L CA -0.344 54.564 54.840 0.114 0.000 1.036 365 L CB 0.291 42.396 42.059 0.076 0.000 1.325 365 L HN 0.747 nan 8.230 nan 0.000 0.441 366 S N 1.237 116.968 115.700 0.053 0.000 2.368 366 S HA -0.197 4.273 4.470 0.000 0.000 0.226 366 S C 0.935 175.517 174.600 -0.030 0.000 1.044 366 S CA 1.674 59.898 58.200 0.039 0.000 1.062 366 S CB -0.106 63.125 63.200 0.052 0.000 0.931 366 S HN 0.743 nan 8.310 nan 0.000 0.440 367 D N 0.734 121.130 120.400 -0.007 0.000 2.483 367 D HA 0.240 4.880 4.640 0.000 0.000 0.281 367 D C -1.781 174.443 176.300 -0.127 0.000 1.174 367 D CA -2.471 51.495 54.000 -0.056 0.000 0.938 367 D CB 1.000 41.837 40.800 0.062 0.000 1.002 367 D HN 0.063 nan 8.370 nan 0.000 0.501 368 P HA -0.147 nan 4.420 nan 0.000 0.218 368 P C 0.672 177.900 177.300 -0.119 0.000 1.146 368 P CA 0.892 63.779 63.100 -0.355 0.000 0.813 368 P CB 0.596 31.636 31.700 -1.100 0.000 0.778 369 D N -0.251 120.070 120.400 -0.131 0.000 2.183 369 D HA -0.141 4.499 4.640 0.000 0.000 0.203 369 D C 1.997 178.274 176.300 -0.037 0.000 0.969 369 D CA 0.976 54.952 54.000 -0.040 0.000 0.842 369 D CB -0.062 40.714 40.800 -0.041 0.000 0.957 369 D HN 0.210 nan 8.370 nan 0.000 0.484 370 E N 1.021 121.174 120.200 -0.078 0.000 2.028 370 E HA -0.094 4.256 4.350 0.000 0.000 0.190 370 E C 2.207 178.681 176.600 -0.210 0.000 0.984 370 E CA 0.555 56.844 56.400 -0.184 0.000 0.800 370 E CB -0.362 29.187 29.700 -0.251 0.000 0.758 370 E HN -0.044 nan 8.360 nan 0.000 0.448 371 V N 1.374 121.227 119.914 -0.102 0.000 2.282 371 V HA -0.324 3.796 4.120 0.000 0.000 0.249 371 V C 2.457 178.664 176.094 0.189 0.000 1.057 371 V CA 2.195 64.529 62.300 0.057 0.000 1.032 371 V CB -1.184 30.736 31.823 0.162 0.000 0.645 371 V HN 0.438 nan 8.190 nan 0.000 0.447 372 A N -0.264 122.656 122.820 0.167 0.000 1.972 372 A HA -0.239 4.081 4.320 0.000 0.000 0.219 372 A C 2.435 180.129 177.584 0.182 0.000 1.169 372 A CA 1.938 54.113 52.037 0.229 0.000 0.635 372 A CB -0.573 18.545 19.000 0.196 0.000 0.810 372 A HN 0.508 nan 8.150 nan 0.000 0.446 373 R N -0.282 120.266 120.500 0.080 0.000 2.066 373 R HA -0.100 4.240 4.340 0.000 0.000 0.232 373 R C 2.278 178.602 176.300 0.040 0.000 1.131 373 R CA 1.457 57.573 56.100 0.027 0.000 0.955 373 R CB -0.273 30.009 30.300 -0.029 0.000 0.851 373 R HN 0.509 nan 8.270 nan 0.000 0.432 374 R N -0.454 120.093 120.500 0.078 0.000 2.115 374 R HA -0.173 4.167 4.340 0.000 0.000 0.230 374 R C 2.117 178.558 176.300 0.236 0.000 1.111 374 R CA 1.494 57.703 56.100 0.181 0.000 0.976 374 R CB -0.455 29.986 30.300 0.234 0.000 0.870 374 R HN 0.525 nan 8.270 nan 0.000 0.445 375 W N 1.227 122.522 121.300 -0.009 0.000 2.379 375 W HA -0.119 4.541 4.660 0.000 0.000 0.307 375 W C 1.746 178.081 176.519 -0.306 0.000 1.200 375 W CA 1.295 58.414 57.345 -0.376 0.000 1.297 375 W CB -0.242 29.147 29.460 -0.120 0.000 1.140 375 W HN 0.135 nan 8.180 nan 0.000 0.507 376 G N 0.775 109.446 108.800 -0.215 0.000 2.443 376 G HA2 -0.300 3.661 3.960 0.000 0.000 0.219 376 G HA3 -0.300 3.661 3.960 0.000 0.000 0.219 376 G C 1.474 176.196 174.900 -0.297 0.000 1.131 376 G CA 1.058 45.954 45.100 -0.340 0.000 0.775 376 G HN 0.254 nan 8.290 nan 0.000 0.547 377 K N 0.064 120.349 120.400 -0.192 0.000 2.002 377 K HA -0.093 4.227 4.320 0.000 0.000 0.209 377 K C 2.585 179.062 176.600 -0.204 0.000 1.048 377 K CA 1.291 57.493 56.287 -0.142 0.000 0.930 377 K CB -0.115 32.351 32.500 -0.057 0.000 0.714 377 K HN 0.136 nan 8.250 nan 0.000 0.438 378 R N 1.303 121.639 120.500 -0.274 0.000 2.080 378 R HA -0.078 4.263 4.340 0.000 0.000 0.236 378 R C 1.452 177.505 176.300 -0.411 0.000 1.137 378 R CA 1.781 57.690 56.100 -0.317 0.000 0.943 378 R CB -0.112 29.916 30.300 -0.454 0.000 0.846 378 R HN 0.003 nan 8.270 nan 0.000 0.431 379 K N 0.640 120.640 120.400 -0.667 0.000 2.487 379 K HA -0.004 4.317 4.320 0.000 0.000 0.192 379 K C -0.164 176.203 176.600 -0.388 0.000 1.027 379 K CA 0.513 56.429 56.287 -0.619 0.000 1.054 379 K CB -0.647 31.261 32.500 -0.986 0.000 0.824 379 K HN 0.536 nan 8.250 nan 0.000 0.510 380 N N 1.644 120.157 118.700 -0.313 0.000 2.727 380 N HA -0.152 4.588 4.740 0.000 0.000 0.251 380 N C -1.218 174.174 175.510 -0.196 0.000 1.040 380 N CA 0.234 53.161 53.050 -0.206 0.000 0.712 380 N CB -0.200 38.194 38.487 -0.155 0.000 0.912 380 N HN -0.073 nan 8.380 nan 0.000 0.545 381 K N 0.296 120.556 120.400 -0.232 0.000 2.624 381 K HA 0.262 4.582 4.320 0.000 0.000 0.200 381 K C -1.896 174.621 176.600 -0.138 0.000 1.036 381 K CA -1.590 54.586 56.287 -0.185 0.000 1.029 381 K CB 1.555 33.914 32.500 -0.234 0.000 1.317 381 K HN 0.112 nan 8.250 nan 0.000 0.555 382 P HA -0.182 nan 4.420 nan 0.000 0.216 382 P C 0.715 177.987 177.300 -0.047 0.000 1.154 382 P CA 1.223 64.282 63.100 -0.067 0.000 0.865 382 P CB 0.421 32.089 31.700 -0.054 0.000 0.789 383 K N -1.068 119.306 120.400 -0.043 0.000 2.591 383 K HA 0.086 4.407 4.320 0.000 0.000 0.197 383 K C 0.807 177.400 176.600 -0.012 0.000 1.026 383 K CA -0.095 56.178 56.287 -0.023 0.000 1.127 383 K CB -0.927 31.561 32.500 -0.020 0.000 0.871 383 K HN 0.252 nan 8.250 nan 0.000 0.507 384 M N 2.314 121.902 119.600 -0.020 0.000 2.240 384 M HA 0.036 4.516 4.480 0.000 0.000 0.333 384 M C -0.317 176.016 176.300 0.055 0.000 1.110 384 M CA 0.089 55.398 55.300 0.016 0.000 1.173 384 M CB 0.387 32.983 32.600 -0.006 0.000 1.458 384 M HN 0.280 nan 8.290 nan 0.000 0.458 385 N N 1.879 120.632 118.700 0.089 0.000 3.046 385 N HA 0.145 4.885 4.740 0.000 0.000 0.243 385 N C -0.388 175.209 175.510 0.144 0.000 1.452 385 N CA -0.785 52.331 53.050 0.111 0.000 0.882 385 N CB -0.051 38.488 38.487 0.087 0.000 1.425 385 N HN 0.598 nan 8.380 nan 0.000 0.517 386 Y N 0.117 120.441 120.300 0.041 0.000 2.139 386 Y HA -0.207 4.344 4.550 0.000 0.000 0.282 386 Y C 1.709 177.640 175.900 0.053 0.000 1.179 386 Y CA 2.327 60.451 58.100 0.040 0.000 1.161 386 Y CB -0.079 38.392 38.460 0.019 0.000 0.970 386 Y HN 0.761 nan 8.280 nan 0.000 0.511 387 E N -0.318 119.891 120.200 0.015 0.000 2.058 387 E HA -0.269 4.081 4.350 0.000 0.000 0.194 387 E C 2.104 178.621 176.600 -0.138 0.000 0.997 387 E CA 1.742 58.094 56.400 -0.080 0.000 0.801 387 E CB -0.089 29.623 29.700 0.020 0.000 0.746 387 E HN 0.347 nan 8.360 nan 0.000 0.450 388 K N 0.708 121.073 120.400 -0.059 0.000 2.001 388 K HA -0.088 4.232 4.320 0.000 0.000 0.208 388 K C 2.091 178.654 176.600 -0.061 0.000 1.048 388 K CA 0.670 56.935 56.287 -0.038 0.000 0.932 388 K CB -0.393 32.124 32.500 0.028 0.000 0.715 388 K HN 0.059 nan 8.250 nan 0.000 0.437 389 L N 0.946 122.151 121.223 -0.030 0.000 2.043 389 L HA -0.284 4.057 4.340 0.000 0.000 0.212 389 L C 2.080 178.793 176.870 -0.262 0.000 1.075 389 L CA 2.042 56.842 54.840 -0.067 0.000 0.752 389 L CB -0.482 41.575 42.059 -0.003 0.000 0.891 389 L HN 0.355 nan 8.230 nan 0.000 0.432 390 S N -0.457 114.984 115.700 -0.431 0.000 2.370 390 S HA -0.285 4.185 4.470 0.000 0.000 0.226 390 S C 2.058 176.439 174.600 -0.365 0.000 1.033 390 S CA 1.161 59.072 58.200 -0.482 0.000 1.011 390 S CB -0.562 62.203 63.200 -0.725 0.000 0.852 390 S HN 0.445 nan 8.310 nan 0.000 0.457 391 R N 2.242 122.536 120.500 -0.343 0.000 2.091 391 R HA 0.043 4.383 4.340 0.000 0.000 0.238 391 R C 2.417 178.369 176.300 -0.581 0.000 1.136 391 R CA 1.846 57.682 56.100 -0.439 0.000 0.959 391 R CB -1.591 28.504 30.300 -0.341 0.000 0.856 391 R HN 0.488 nan 8.270 nan 0.000 0.437 392 G N 0.762 109.351 108.800 -0.351 0.000 2.491 392 G HA2 -0.264 3.696 3.960 0.000 0.000 0.218 392 G HA3 -0.264 3.696 3.960 0.000 0.000 0.218 392 G C 1.426 175.998 174.900 -0.547 0.000 1.180 392 G CA 1.152 46.083 45.100 -0.281 0.000 0.774 392 G HN 0.367 nan 8.290 nan 0.000 0.562 393 L N -0.257 120.690 121.223 -0.460 0.000 2.349 393 L HA -0.030 4.310 4.340 0.000 0.000 0.220 393 L C 3.022 179.605 176.870 -0.478 0.000 1.130 393 L CA 0.685 55.313 54.840 -0.353 0.000 0.791 393 L CB -0.275 41.587 42.059 -0.329 0.000 0.918 393 L HN 0.193 nan 8.230 nan 0.000 0.444 394 R N -1.482 118.581 120.500 -0.728 0.000 2.200 394 R HA -0.069 4.271 4.340 0.000 0.000 0.208 394 R C 2.069 177.851 176.300 -0.864 0.000 1.033 394 R CA 0.629 55.996 56.100 -1.222 0.000 1.000 394 R CB -0.063 29.728 30.300 -0.849 0.000 0.906 394 R HN 0.249 nan 8.270 nan 0.000 0.462 395 Y N -0.768 119.231 120.300 -0.501 0.000 2.352 395 Y HA -0.177 4.373 4.550 0.000 0.000 0.292 395 Y C 1.568 177.394 175.900 -0.123 0.000 1.136 395 Y CA 0.732 58.652 58.100 -0.299 0.000 1.227 395 Y CB -0.309 37.965 38.460 -0.311 0.000 0.991 395 Y HN 0.035 nan 8.280 nan 0.000 0.545 396 Y N -2.230 118.085 120.300 0.025 0.000 2.509 396 Y HA -0.179 4.372 4.550 0.000 0.000 0.293 396 Y C 1.888 177.950 175.900 0.271 0.000 1.133 396 Y CA -0.193 57.965 58.100 0.097 0.000 1.283 396 Y CB -1.118 37.388 38.460 0.077 0.000 1.001 396 Y HN 0.133 nan 8.280 nan 0.000 0.555 397 Y N 0.293 120.752 120.300 0.265 0.000 2.097 397 Y HA -0.233 4.317 4.550 0.000 0.000 0.282 397 Y C 2.172 178.196 175.900 0.207 0.000 1.152 397 Y CA 0.891 59.132 58.100 0.235 0.000 1.136 397 Y CB -1.093 37.413 38.460 0.077 0.000 0.975 397 Y HN 0.118 nan 8.280 nan 0.000 0.498 398 D N -0.028 120.560 120.400 0.314 0.000 2.144 398 D HA -0.108 4.532 4.640 0.000 0.000 0.200 398 D C 1.827 178.233 176.300 0.177 0.000 0.978 398 D CA 1.081 55.204 54.000 0.204 0.000 0.833 398 D CB -0.185 40.704 40.800 0.148 0.000 0.961 398 D HN 0.358 nan 8.370 nan 0.000 0.470 399 K N 0.540 121.049 120.400 0.182 0.000 2.504 399 K HA -0.021 4.299 4.320 0.000 0.000 0.195 399 K C 0.121 176.758 176.600 0.062 0.000 1.036 399 K CA 0.072 56.423 56.287 0.108 0.000 0.984 399 K CB 0.002 32.575 32.500 0.121 0.000 0.788 399 K HN 0.007 nan 8.250 nan 0.000 0.488 400 N N 0.906 119.696 118.700 0.149 0.000 2.740 400 N HA -0.188 4.552 4.740 0.000 0.000 0.248 400 N C 0.397 175.853 175.510 -0.090 0.000 1.062 400 N CA 0.631 53.728 53.050 0.078 0.000 0.704 400 N CB -0.775 37.745 38.487 0.055 0.000 0.968 400 N HN 0.222 nan 8.380 nan 0.000 0.547 401 I N -0.458 120.042 120.570 -0.116 0.000 2.499 401 I HA 0.156 4.326 4.170 0.000 0.000 0.243 401 I C 1.244 177.277 176.117 -0.140 0.000 1.085 401 I CA 1.054 62.158 61.300 -0.327 0.000 1.422 401 I CB -0.080 37.436 38.000 -0.807 0.000 1.165 401 I HN 0.076 nan 8.210 nan 0.000 0.440 402 I N -0.470 120.098 120.570 -0.003 0.000 2.647 402 I HA 0.282 4.452 4.170 0.000 0.000 0.295 402 I C -0.386 175.969 176.117 0.397 0.000 1.078 402 I CA -0.450 60.908 61.300 0.096 0.000 1.048 402 I CB 2.681 40.716 38.000 0.059 0.000 1.239 402 I HN 0.119 nan 8.210 nan 0.000 0.421 403 H N 3.593 122.750 119.070 0.147 0.000 2.676 403 H HA 0.454 5.010 4.556 0.000 0.000 0.352 403 H C -0.709 174.552 175.328 -0.112 0.000 1.193 403 H CA -1.194 54.804 56.048 -0.083 0.000 1.243 403 H CB 2.190 31.890 29.762 -0.103 0.000 1.751 403 H HN 0.182 nan 8.280 nan 0.000 0.567 404 K N 1.167 121.371 120.400 -0.328 0.000 2.159 404 K HA 0.207 4.527 4.320 0.000 0.000 0.266 404 K C -0.920 175.511 176.600 -0.282 0.000 0.975 404 K CA -0.433 55.631 56.287 -0.371 0.000 0.865 404 K CB 1.484 33.725 32.500 -0.432 0.000 1.087 404 K HN 0.582 nan 8.250 nan 0.000 0.446 405 T N 2.710 117.091 114.554 -0.288 0.000 2.747 405 T HA 0.299 4.649 4.350 0.000 0.000 0.301 405 T C -0.198 174.385 174.700 -0.194 0.000 0.952 405 T CA -0.365 61.627 62.100 -0.180 0.000 0.983 405 T CB 0.440 69.225 68.868 -0.138 0.000 0.930 405 T HN 0.554 nan 8.240 nan 0.000 0.494 406 A N 2.776 125.502 122.820 -0.156 0.000 2.546 406 A HA 0.492 4.812 4.320 0.000 0.000 0.243 406 A C 1.635 179.150 177.584 -0.114 0.000 1.063 406 A CA 0.366 52.322 52.037 -0.135 0.000 0.757 406 A CB -0.654 18.280 19.000 -0.109 0.000 0.991 406 A HN 1.467 nan 8.150 nan 0.000 0.503 407 G N 1.806 110.537 108.800 -0.116 0.000 2.184 407 G HA2 -0.243 3.717 3.960 0.000 0.000 0.264 407 G HA3 -0.243 3.717 3.960 0.000 0.000 0.264 407 G C 0.220 175.052 174.900 -0.114 0.000 0.975 407 G CA 0.812 45.850 45.100 -0.102 0.000 0.642 407 G HN 0.821 nan 8.290 nan 0.000 0.536 408 K N 0.572 120.890 120.400 -0.138 0.000 2.404 408 K HA 0.364 4.684 4.320 0.000 0.000 0.257 408 K C 0.487 176.976 176.600 -0.186 0.000 1.026 408 K CA -0.870 55.336 56.287 -0.136 0.000 0.951 408 K CB 1.224 33.657 32.500 -0.111 0.000 1.203 408 K HN 0.262 nan 8.250 nan 0.000 0.446 409 R N 2.239 122.603 120.500 -0.227 0.000 2.501 409 R HA -0.152 4.188 4.340 0.000 0.000 0.319 409 R C -0.481 175.619 176.300 -0.332 0.000 0.913 409 R CA 1.217 57.070 56.100 -0.411 0.000 1.104 409 R CB -0.345 29.634 30.300 -0.534 0.000 0.901 409 R HN 0.749 nan 8.270 nan 0.000 0.407 410 Y N -0.196 120.066 120.300 -0.063 0.000 4.841 410 Y HA -0.279 4.271 4.550 0.000 0.000 0.242 410 Y C -0.291 175.595 175.900 -0.023 0.000 1.002 410 Y CA 0.023 58.137 58.100 0.022 0.000 2.011 410 Y CB -1.517 36.919 38.460 -0.040 0.000 1.554 410 Y HN 0.297 nan 8.280 nan 0.000 0.618 411 V N 1.314 121.155 119.914 -0.121 0.000 2.383 411 V HA 0.379 4.499 4.120 0.000 0.000 0.275 411 V C 0.017 175.807 176.094 -0.508 0.000 1.036 411 V CA -0.405 61.769 62.300 -0.210 0.000 0.889 411 V CB 0.684 32.419 31.823 -0.146 0.000 0.985 411 V HN 0.132 nan 8.190 nan 0.000 0.459 412 Y N 3.276 123.250 120.300 -0.542 0.000 2.753 412 Y HA 0.781 5.331 4.550 0.000 0.000 0.324 412 Y C 0.326 175.963 175.900 -0.439 0.000 1.147 412 Y CA -1.256 56.512 58.100 -0.553 0.000 1.173 412 Y CB 1.482 39.489 38.460 -0.755 0.000 1.361 412 Y HN 0.457 nan 8.280 nan 0.000 0.545 413 R N 0.655 121.204 120.500 0.080 0.000 2.522 413 R HA 0.355 4.696 4.340 0.000 0.000 0.273 413 R C -2.211 174.314 176.300 0.375 0.000 1.133 413 R CA -0.570 55.727 56.100 0.328 0.000 0.969 413 R CB 0.781 31.229 30.300 0.247 0.000 1.235 413 R HN 0.552 nan 8.270 nan 0.000 0.433 414 F N 3.905 124.219 119.950 0.606 0.000 2.504 414 F HA 0.053 4.580 4.527 0.000 0.000 0.369 414 F C 1.509 177.445 175.800 0.228 0.000 1.082 414 F CA 0.325 58.543 58.000 0.362 0.000 1.216 414 F CB 1.521 40.707 39.000 0.310 0.000 1.108 414 F HN 0.403 nan 8.300 nan 0.000 0.554 415 V N 0.578 120.602 119.914 0.183 0.000 3.380 415 V HA 0.171 4.291 4.120 0.000 0.000 0.307 415 V C 0.496 176.599 176.094 0.017 0.000 1.434 415 V CA -0.537 61.788 62.300 0.043 0.000 1.075 415 V CB -1.346 30.296 31.823 -0.301 0.000 0.954 415 V HN 0.751 nan 8.190 nan 0.000 0.444 416 C N -0.744 118.565 119.300 0.014 0.000 2.411 416 C HA 0.631 5.091 4.460 0.000 0.000 0.358 416 C C 0.692 175.652 174.990 -0.051 0.000 1.349 416 C CA -0.305 58.682 59.018 -0.051 0.000 2.326 416 C CB 0.652 28.317 27.740 -0.125 0.000 2.166 416 C HN 0.450 nan 8.230 nan 0.000 0.609 417 D N 0.446 120.812 120.400 -0.057 0.000 2.551 417 D HA 0.181 4.821 4.640 0.000 0.000 0.223 417 D C 0.871 177.087 176.300 -0.140 0.000 1.144 417 D CA -0.214 53.760 54.000 -0.043 0.000 1.025 417 D CB -0.239 40.555 40.800 -0.010 0.000 1.085 417 D HN 0.478 nan 8.370 nan 0.000 0.506 418 L N 2.545 123.556 121.223 -0.355 0.000 2.141 418 L HA -0.167 4.173 4.340 0.000 0.000 0.209 418 L C 2.508 179.160 176.870 -0.364 0.000 1.094 418 L CA 1.266 55.722 54.840 -0.641 0.000 0.763 418 L CB -0.491 40.557 42.059 -1.685 0.000 0.908 418 L HN 0.454 nan 8.230 nan 0.000 0.437 419 Q N -1.772 118.000 119.800 -0.048 0.000 2.096 419 Q HA -0.156 4.184 4.340 0.000 0.000 0.204 419 Q C 2.093 178.102 176.000 0.016 0.000 0.982 419 Q CA 2.017 57.898 55.803 0.131 0.000 0.850 419 Q CB -0.991 27.889 28.738 0.237 0.000 0.901 419 Q HN 0.395 nan 8.270 nan 0.000 0.422 420 S N 0.926 116.619 115.700 -0.012 0.000 2.414 420 S HA 0.130 4.600 4.470 0.000 0.000 0.227 420 S C 2.039 176.611 174.600 -0.046 0.000 1.022 420 S CA 0.325 58.510 58.200 -0.026 0.000 0.958 420 S CB -0.046 63.145 63.200 -0.014 0.000 0.797 420 S HN 0.252 nan 8.310 nan 0.000 0.493 421 L N 0.572 121.753 121.223 -0.070 0.000 2.217 421 L HA 0.065 4.405 4.340 0.000 0.000 0.211 421 L C 1.710 178.535 176.870 -0.074 0.000 1.107 421 L CA 0.946 55.747 54.840 -0.066 0.000 0.783 421 L CB -0.227 41.792 42.059 -0.067 0.000 0.919 421 L HN 0.307 nan 8.230 nan 0.000 0.442 422 L N -1.871 119.303 121.223 -0.082 0.000 2.467 422 L HA 0.298 4.638 4.340 0.000 0.000 0.213 422 L C 1.457 178.316 176.870 -0.019 0.000 1.053 422 L CA 0.706 55.542 54.840 -0.006 0.000 0.847 422 L CB 0.075 42.153 42.059 0.031 0.000 1.075 422 L HN 0.314 nan 8.230 nan 0.000 0.479 423 G N -0.626 108.133 108.800 -0.068 0.000 2.163 423 G HA2 -0.249 3.711 3.960 0.000 0.000 0.213 423 G HA3 -0.249 3.711 3.960 0.000 0.000 0.213 423 G C -0.309 174.402 174.900 -0.316 0.000 0.991 423 G CA -0.446 44.520 45.100 -0.222 0.000 0.653 423 G HN 0.218 nan 8.290 nan 0.000 0.518 424 Y N 0.751 121.054 120.300 0.004 0.000 2.499 424 Y HA 0.637 5.188 4.550 0.000 0.000 0.347 424 Y C 0.978 176.934 175.900 0.093 0.000 0.987 424 Y CA -0.257 57.854 58.100 0.019 0.000 1.044 424 Y CB 1.732 40.187 38.460 -0.008 0.000 1.245 424 Y HN 0.280 nan 8.280 nan 0.000 0.461 425 T N -1.206 113.449 114.554 0.168 0.000 2.828 425 T HA 0.209 4.559 4.350 0.000 0.000 0.290 425 T C -2.180 172.361 174.700 -0.265 0.000 1.019 425 T CA -1.736 60.374 62.100 0.018 0.000 1.031 425 T CB 1.377 70.217 68.868 -0.046 0.000 1.001 425 T HN 0.319 nan 8.240 nan 0.000 0.531 426 P HA -0.084 nan 4.420 nan 0.000 0.215 426 P C 1.402 178.105 177.300 -0.994 0.000 1.157 426 P CA 1.016 63.346 63.100 -1.282 0.000 0.868 426 P CB 0.043 31.012 31.700 -1.219 0.000 0.788 427 E N 0.034 119.956 120.200 -0.463 0.000 2.049 427 E HA -0.225 4.125 4.350 0.000 0.000 0.198 427 E C 1.932 178.415 176.600 -0.195 0.000 1.007 427 E CA 1.510 57.783 56.400 -0.211 0.000 0.809 427 E CB -1.035 28.601 29.700 -0.107 0.000 0.749 427 E HN 0.419 nan 8.360 nan 0.000 0.450 428 E N -0.122 119.984 120.200 -0.156 0.000 2.038 428 E HA -0.204 4.146 4.350 0.000 0.000 0.195 428 E C 2.081 178.588 176.600 -0.155 0.000 1.000 428 E CA 1.076 57.443 56.400 -0.056 0.000 0.803 428 E CB -0.226 29.530 29.700 0.094 0.000 0.750 428 E HN 0.085 nan 8.360 nan 0.000 0.448 429 L N 0.878 121.903 121.223 -0.331 0.000 2.046 429 L HA -0.176 4.164 4.340 0.000 0.000 0.208 429 L C 2.139 178.779 176.870 -0.383 0.000 1.077 429 L CA 1.813 56.344 54.840 -0.516 0.000 0.747 429 L CB -0.435 41.268 42.059 -0.592 0.000 0.896 429 L HN 0.167 nan 8.230 nan 0.000 0.432 430 H N -0.176 118.700 119.070 -0.323 0.000 2.290 430 H HA -0.094 4.462 4.556 0.000 0.000 0.298 430 H C 2.201 177.453 175.328 -0.127 0.000 1.087 430 H CA 1.367 57.282 56.048 -0.222 0.000 1.291 430 H CB -0.956 28.694 29.762 -0.186 0.000 1.369 430 H HN 0.481 nan 8.280 nan 0.000 0.492 431 A N 1.578 124.404 122.820 0.009 0.000 1.859 431 A HA -0.276 4.044 4.320 0.000 0.000 0.218 431 A C 2.652 180.224 177.584 -0.021 0.000 1.209 431 A CA 2.364 54.398 52.037 -0.004 0.000 0.639 431 A CB -1.032 17.959 19.000 -0.015 0.000 0.835 431 A HN 0.462 nan 8.150 nan 0.000 0.450 432 M N -0.731 118.833 119.600 -0.060 0.000 2.144 432 M HA -0.141 4.339 4.480 0.000 0.000 0.260 432 M C 1.377 177.649 176.300 -0.048 0.000 1.067 432 M CA 1.817 57.078 55.300 -0.066 0.000 1.095 432 M CB -0.244 32.272 32.600 -0.139 0.000 1.365 432 M HN 0.401 nan 8.290 nan 0.000 0.406 433 L N -0.432 120.767 121.223 -0.040 0.000 2.592 433 L HA 0.103 4.443 4.340 0.000 0.000 0.227 433 L C -0.172 176.718 176.870 0.033 0.000 1.127 433 L CA -0.274 54.573 54.840 0.012 0.000 0.884 433 L CB -0.414 41.688 42.059 0.073 0.000 1.065 433 L HN 0.315 nan 8.230 nan 0.000 0.457 434 D N 0.708 121.121 120.400 0.022 0.000 3.620 434 D HA -0.146 4.494 4.640 0.000 0.000 0.237 434 D C -1.081 175.239 176.300 0.033 0.000 1.111 434 D CA 0.306 54.318 54.000 0.021 0.000 1.070 434 D CB -0.159 40.648 40.800 0.012 0.000 0.891 434 D HN -0.111 nan 8.370 nan 0.000 0.412 435 V N 1.475 121.409 119.914 0.033 0.000 2.482 435 V HA 0.730 4.850 4.120 0.000 0.000 0.295 435 V C 1.027 177.096 176.094 -0.042 0.000 1.026 435 V CA -0.297 62.008 62.300 0.009 0.000 0.856 435 V CB 1.311 33.144 31.823 0.017 0.000 1.001 435 V HN 0.540 nan 8.190 nan 0.000 0.424 436 K N 0.000 120.379 120.400 -0.035 0.000 2.780 436 K HA 0.000 4.320 4.320 0.000 0.000 0.191 436 K CA 0.000 56.263 56.287 -0.040 0.000 0.838 436 K CB 0.000 32.487 32.500 -0.022 0.000 1.064 436 K HN 0.000 nan 8.250 nan 0.000 0.543