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 3k0j_1_B DATA FIRST_RESID 306 DATA SEQUENCE TRPNHTIYIN NLNEKIKKDE LKKSLHAIFS RFGQILDILV SRSLKMRGQA DATA SEQUENCE FVIFKEVSSA TNALRSMQGF PFYDKPMRIQ YAKTDSDIIA KM 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 306 T HA 0.000 nan 4.350 nan 0.000 0.228 306 T C 0.000 174.760 174.700 0.099 0.000 1.109 306 T CA 0.000 62.166 62.100 0.110 0.000 1.349 306 T CB 0.000 68.942 68.868 0.124 0.000 0.612 307 R N 0.740 121.240 120.500 -0.000 0.000 2.543 307 R HA 0.674 5.015 4.340 0.002 0.000 0.277 307 R C -2.709 173.388 176.300 -0.338 0.000 1.074 307 R CA -1.245 54.792 56.100 -0.105 0.000 1.076 307 R CB -1.544 28.706 30.300 -0.083 0.000 0.993 307 R HN 0.557 nan 8.270 nan 0.000 0.459 308 P HA 0.006 nan 4.420 nan 0.000 0.267 308 P C -0.684 176.166 177.300 -0.749 0.000 1.195 308 P CA 0.087 62.335 63.100 -1.420 0.000 0.773 308 P CB 0.449 31.676 31.700 -0.788 0.000 0.837 309 N N 0.106 118.429 118.700 -0.628 0.000 2.710 309 N HA 0.075 4.817 4.740 0.002 0.000 0.257 309 N C 0.717 176.299 175.510 0.120 0.000 1.327 309 N CA -0.440 52.565 53.050 -0.074 0.000 0.861 309 N CB 0.686 39.207 38.487 0.057 0.000 1.532 309 N HN 0.423 nan 8.380 nan 0.000 0.499 310 H N 0.066 119.181 119.070 0.076 0.000 2.457 310 H HA -0.015 4.542 4.556 0.002 0.000 0.297 310 H C -0.014 175.468 175.328 0.257 0.000 1.092 310 H CA 1.181 57.322 56.048 0.154 0.000 1.309 310 H CB 0.504 30.330 29.762 0.108 0.000 1.382 310 H HN 0.336 nan 8.280 nan 0.000 0.535 311 T N 2.234 116.993 114.554 0.342 0.000 2.823 311 T HA 0.458 4.810 4.350 0.002 0.000 0.279 311 T C 0.357 175.246 174.700 0.315 0.000 0.998 311 T CA -0.722 61.553 62.100 0.291 0.000 0.994 311 T CB 2.032 71.037 68.868 0.230 0.000 0.960 311 T HN 0.186 nan 8.240 nan 0.000 0.448 312 I N 0.456 121.162 120.570 0.227 0.000 2.441 312 I HA 0.609 4.781 4.170 0.002 0.000 0.295 312 I C -1.070 175.090 176.117 0.072 0.000 0.994 312 I CA -1.319 60.058 61.300 0.128 0.000 1.144 312 I CB 1.358 39.337 38.000 -0.034 0.000 1.314 312 I HN 0.638 nan 8.210 nan 0.000 0.445 313 Y N 7.190 127.447 120.300 -0.072 0.000 2.454 313 Y HA 0.618 5.169 4.550 0.002 0.000 0.345 313 Y C -0.726 175.008 175.900 -0.276 0.000 0.970 313 Y CA -0.550 57.385 58.100 -0.275 0.000 1.204 313 Y CB 0.682 39.016 38.460 -0.210 0.000 1.122 313 Y HN 0.536 nan 8.280 nan 0.000 0.514 314 I N 7.495 127.628 120.570 -0.728 0.000 2.365 314 I HA 0.241 4.412 4.170 0.002 0.000 0.291 314 I C -0.490 175.120 176.117 -0.845 0.000 1.004 314 I CA -0.504 60.442 61.300 -0.590 0.000 1.311 314 I CB 0.906 38.677 38.000 -0.382 0.000 1.401 314 I HN 0.712 nan 8.210 nan 0.000 0.491 315 N N 4.614 122.968 118.700 -0.575 0.000 2.577 315 N HA 0.333 5.074 4.740 0.002 0.000 0.285 315 N C -0.122 175.279 175.510 -0.181 0.000 1.309 315 N CA -0.874 51.919 53.050 -0.429 0.000 0.798 315 N CB 0.690 39.017 38.487 -0.268 0.000 1.463 315 N HN 0.547 nan 8.380 nan 0.000 0.518 316 N N -1.413 117.228 118.700 -0.099 0.000 2.815 316 N HA -0.144 4.598 4.740 0.002 0.000 0.249 316 N C -1.489 174.015 175.510 -0.009 0.000 1.114 316 N CA 0.319 53.351 53.050 -0.030 0.000 0.717 316 N CB -1.639 36.843 38.487 -0.009 0.000 1.074 316 N HN 0.629 nan 8.380 nan 0.000 0.555 317 L N 0.782 121.983 121.223 -0.036 0.000 2.319 317 L HA 0.219 4.560 4.340 0.002 0.000 0.280 317 L C 1.312 178.233 176.870 0.085 0.000 1.099 317 L CA -0.574 54.280 54.840 0.023 0.000 0.828 317 L CB 0.576 42.596 42.059 -0.066 0.000 1.150 317 L HN 0.205 nan 8.230 nan 0.000 0.442 318 N N 3.363 122.161 118.700 0.163 0.000 2.292 318 N HA -0.140 4.601 4.740 0.002 0.000 0.284 318 N C 0.886 176.415 175.510 0.032 0.000 1.387 318 N CA 0.466 53.569 53.050 0.088 0.000 0.961 318 N CB 0.382 38.913 38.487 0.074 0.000 1.356 318 N HN 0.626 nan 8.380 nan 0.000 0.491 319 E N 2.725 122.936 120.200 0.017 0.000 2.393 319 E HA -0.236 4.115 4.350 0.002 0.000 0.201 319 E C 1.719 178.310 176.600 -0.015 0.000 1.025 319 E CA 1.463 57.865 56.400 0.004 0.000 0.856 319 E CB 0.028 29.732 29.700 0.006 0.000 0.771 319 E HN 0.749 nan 8.360 nan 0.000 0.526 320 K N 0.861 121.239 120.400 -0.038 0.000 2.365 320 K HA 0.002 4.324 4.320 0.002 0.000 0.197 320 K C 0.885 177.429 176.600 -0.093 0.000 1.042 320 K CA 0.562 56.813 56.287 -0.059 0.000 0.987 320 K CB -0.314 32.145 32.500 -0.067 0.000 0.779 320 K HN -0.038 nan 8.250 nan 0.000 0.484 321 I N 2.030 122.522 120.570 -0.129 0.000 2.692 321 I HA 0.139 4.310 4.170 0.002 0.000 0.284 321 I C 0.489 176.570 176.117 -0.060 0.000 1.159 321 I CA -0.753 60.444 61.300 -0.173 0.000 1.423 321 I CB 0.909 38.774 38.000 -0.225 0.000 1.380 321 I HN 0.164 nan 8.210 nan 0.000 0.580 322 K N 5.489 125.860 120.400 -0.047 0.000 2.350 322 K HA 0.173 4.495 4.320 0.002 0.000 0.279 322 K C 1.142 177.763 176.600 0.034 0.000 1.027 322 K CA 0.541 56.827 56.287 -0.001 0.000 0.969 322 K CB 0.760 33.261 32.500 0.002 0.000 0.954 322 K HN 0.606 nan 8.250 nan 0.000 0.474 323 K N 3.211 123.631 120.400 0.033 0.000 2.144 323 K HA -0.239 4.082 4.320 0.002 0.000 0.209 323 K C 1.339 177.974 176.600 0.058 0.000 1.047 323 K CA 2.571 58.885 56.287 0.045 0.000 0.927 323 K CB -0.827 31.693 32.500 0.034 0.000 0.716 323 K HN 0.826 nan 8.250 nan 0.000 0.454 324 D N -0.529 119.903 120.400 0.054 0.000 2.202 324 D HA -0.067 4.574 4.640 0.002 0.000 0.214 324 D C 1.930 178.285 176.300 0.092 0.000 0.967 324 D CA 0.655 54.691 54.000 0.060 0.000 0.871 324 D CB 0.009 40.835 40.800 0.042 0.000 1.020 324 D HN 0.440 nan 8.370 nan 0.000 0.474 325 E N 1.019 121.278 120.200 0.098 0.000 2.171 325 E HA -0.172 4.180 4.350 0.002 0.000 0.197 325 E C 2.140 178.888 176.600 0.247 0.000 0.997 325 E CA 0.332 56.822 56.400 0.150 0.000 0.810 325 E CB -0.236 29.540 29.700 0.127 0.000 0.738 325 E HN 0.186 nan 8.360 nan 0.000 0.467 326 L N 1.188 122.547 121.223 0.226 0.000 2.201 326 L HA -0.119 4.222 4.340 0.002 0.000 0.212 326 L C 1.868 178.898 176.870 0.266 0.000 1.105 326 L CA 1.706 56.733 54.840 0.313 0.000 0.775 326 L CB -0.148 42.027 42.059 0.194 0.000 0.913 326 L HN -0.063 nan 8.230 nan 0.000 0.440 327 K N -0.946 119.562 120.400 0.180 0.000 2.067 327 K HA -0.035 4.286 4.320 0.002 0.000 0.203 327 K C 1.990 178.702 176.600 0.186 0.000 1.048 327 K CA 0.748 57.125 56.287 0.150 0.000 0.954 327 K CB -0.021 32.533 32.500 0.090 0.000 0.737 327 K HN 0.195 nan 8.250 nan 0.000 0.444 328 K N 0.556 121.053 120.400 0.161 0.000 2.211 328 K HA -0.082 4.239 4.320 0.002 0.000 0.204 328 K C 1.999 178.716 176.600 0.195 0.000 1.047 328 K CA 1.310 57.686 56.287 0.150 0.000 0.935 328 K CB 0.033 32.599 32.500 0.110 0.000 0.728 328 K HN 0.006 nan 8.250 nan 0.000 0.452 329 S N 0.905 116.755 115.700 0.251 0.000 2.441 329 S HA 0.098 4.570 4.470 0.002 0.000 0.224 329 S C 1.865 176.670 174.600 0.341 0.000 1.043 329 S CA 0.223 58.577 58.200 0.256 0.000 0.948 329 S CB 0.074 63.426 63.200 0.253 0.000 0.810 329 S HN 0.157 nan 8.310 nan 0.000 0.504 330 L N 0.781 122.225 121.223 0.368 0.000 2.093 330 L HA -0.129 4.212 4.340 0.002 0.000 0.208 330 L C 2.493 179.551 176.870 0.313 0.000 1.085 330 L CA 1.536 56.556 54.840 0.300 0.000 0.755 330 L CB -0.485 41.694 42.059 0.199 0.000 0.904 330 L HN 0.404 nan 8.230 nan 0.000 0.435 331 H N 0.123 119.298 119.070 0.175 0.000 2.357 331 H HA -0.062 4.497 4.556 0.004 0.000 0.301 331 H C 1.974 177.356 175.328 0.090 0.000 1.082 331 H CA 1.342 57.471 56.048 0.135 0.000 1.342 331 H CB 0.158 29.969 29.762 0.082 0.000 1.389 331 H HN 0.254 nan 8.280 nan 0.000 0.511 332 A N -0.259 122.613 122.820 0.086 0.000 2.255 332 A HA 0.123 4.445 4.320 0.002 0.000 0.206 332 A C 1.742 179.240 177.584 -0.143 0.000 1.193 332 A CA 0.675 52.700 52.037 -0.021 0.000 0.794 332 A CB -0.491 18.532 19.000 0.038 0.000 0.794 332 A HN 0.577 nan 8.150 nan 0.000 0.481 333 I N -3.346 117.092 120.570 -0.220 0.000 4.124 333 I HA 0.124 4.295 4.170 0.002 0.000 0.311 333 I C 1.226 176.939 176.117 -0.672 0.000 1.259 333 I CA 0.458 61.456 61.300 -0.503 0.000 1.315 333 I CB 0.278 37.884 38.000 -0.656 0.000 1.223 333 I HN 0.274 nan 8.210 nan 0.000 0.441 334 F N 0.082 119.989 119.950 -0.072 0.000 2.622 334 F HA 0.105 4.633 4.527 0.001 0.000 0.288 334 F C 2.656 178.480 175.800 0.040 0.000 1.120 334 F CA 0.596 58.680 58.000 0.139 0.000 1.423 334 F CB -0.550 38.649 39.000 0.332 0.000 1.127 334 F HN -0.113 nan 8.300 nan 0.000 0.588 335 S N 1.795 117.457 115.700 -0.064 0.000 2.414 335 S HA -0.356 4.115 4.470 0.002 0.000 0.241 335 S C 2.424 176.977 174.600 -0.078 0.000 1.079 335 S CA 2.344 60.442 58.200 -0.171 0.000 1.087 335 S CB -0.442 62.507 63.200 -0.418 0.000 0.927 335 S HN 0.545 nan 8.310 nan 0.000 0.456 336 R N -0.637 119.715 120.500 -0.248 0.000 2.154 336 R HA -0.151 4.191 4.340 0.002 0.000 0.248 336 R C 1.785 177.889 176.300 -0.328 0.000 1.155 336 R CA 2.037 57.922 56.100 -0.359 0.000 0.979 336 R CB -0.993 28.950 30.300 -0.594 0.000 0.869 336 R HN 0.511 nan 8.270 nan 0.000 0.452 337 F N 0.893 120.867 119.950 0.041 0.000 2.074 337 F HA 0.243 4.771 4.527 0.003 0.000 0.293 337 F C 1.763 177.554 175.800 -0.014 0.000 1.116 337 F CA 1.366 59.355 58.000 -0.019 0.000 1.212 337 F CB -0.635 38.302 39.000 -0.105 0.000 0.998 337 F HN 0.317 nan 8.300 nan 0.000 0.471 338 G N -1.609 107.350 108.800 0.264 0.000 2.782 338 G HA2 0.363 4.325 3.960 0.002 0.000 0.304 338 G HA3 0.363 4.325 3.960 0.002 0.000 0.304 338 G C -1.711 173.365 174.900 0.294 0.000 1.315 338 G CA -0.723 44.508 45.100 0.217 0.000 0.791 338 G HN 0.003 nan 8.290 nan 0.000 0.519 339 Q N -0.323 119.631 119.800 0.257 0.000 2.293 339 Q HA 0.530 4.871 4.340 0.002 0.000 0.251 339 Q C -0.792 175.371 176.000 0.272 0.000 0.930 339 Q CA -0.307 55.631 55.803 0.226 0.000 0.893 339 Q CB 0.879 29.712 28.738 0.159 0.000 1.215 339 Q HN 0.373 nan 8.270 nan 0.000 0.425 340 I N 5.788 126.474 120.570 0.194 0.000 2.355 340 I HA 0.067 4.239 4.170 0.002 0.000 0.288 340 I C 0.917 177.071 176.117 0.061 0.000 0.999 340 I CA -0.430 60.911 61.300 0.068 0.000 1.163 340 I CB 1.237 39.244 38.000 0.011 0.000 1.316 340 I HN 0.768 nan 8.210 nan 0.000 0.454 341 L N 3.699 124.945 121.223 0.038 0.000 1.948 341 L HA -0.054 4.287 4.340 0.002 0.000 0.212 341 L C 0.527 177.400 176.870 0.006 0.000 1.074 341 L CA 1.631 56.490 54.840 0.031 0.000 0.753 341 L CB -0.257 41.820 42.059 0.029 0.000 0.888 341 L HN 0.632 nan 8.230 nan 0.000 0.432 342 D N -2.343 118.047 120.400 -0.018 0.000 2.579 342 D HA 0.513 5.154 4.640 0.002 0.000 0.257 342 D C -1.259 175.024 176.300 -0.029 0.000 1.176 342 D CA -0.501 53.489 54.000 -0.016 0.000 0.914 342 D CB 2.178 42.970 40.800 -0.013 0.000 1.431 342 D HN -0.082 nan 8.370 nan 0.000 0.454 343 I N 2.161 122.730 120.570 -0.002 0.000 2.448 343 I HA 0.281 4.452 4.170 0.002 0.000 0.281 343 I C -0.690 175.453 176.117 0.043 0.000 1.027 343 I CA -0.553 60.754 61.300 0.011 0.000 1.111 343 I CB 1.287 39.309 38.000 0.035 0.000 1.236 343 I HN 0.169 nan 8.210 nan 0.000 0.452 344 L N 7.286 128.561 121.223 0.087 0.000 2.260 344 L HA 0.526 4.867 4.340 0.002 0.000 0.289 344 L C -0.433 176.532 176.870 0.157 0.000 1.057 344 L CA -0.529 54.382 54.840 0.118 0.000 0.811 344 L CB 1.240 43.373 42.059 0.122 0.000 1.184 344 L HN 0.273 nan 8.230 nan 0.000 0.429 345 V N 2.361 122.336 119.914 0.102 0.000 2.769 345 V HA 0.655 4.776 4.120 0.002 0.000 0.312 345 V C -0.290 175.853 176.094 0.083 0.000 1.061 345 V CA -0.412 61.940 62.300 0.086 0.000 0.931 345 V CB 2.288 34.148 31.823 0.060 0.000 1.010 345 V HN 0.766 nan 8.190 nan 0.000 0.433 346 S N 2.868 118.615 115.700 0.078 0.000 2.562 346 S HA 0.493 4.964 4.470 0.002 0.000 0.274 346 S C -0.228 174.403 174.600 0.053 0.000 1.160 346 S CA -0.710 57.531 58.200 0.068 0.000 0.933 346 S CB 1.474 64.728 63.200 0.090 0.000 1.100 346 S HN 0.703 nan 8.310 nan 0.000 0.468 347 R N 1.801 122.325 120.500 0.040 0.000 2.507 347 R HA 0.210 4.551 4.340 0.002 0.000 0.298 347 R C 0.200 176.518 176.300 0.030 0.000 0.999 347 R CA -0.079 56.040 56.100 0.031 0.000 1.082 347 R CB 0.467 30.781 30.300 0.023 0.000 1.246 347 R HN 0.673 nan 8.270 nan 0.000 0.553 348 S N 0.552 116.274 115.700 0.037 0.000 2.564 348 S HA 0.027 4.498 4.470 0.002 0.000 0.278 348 S C 1.312 175.934 174.600 0.036 0.000 1.333 348 S CA -0.721 57.500 58.200 0.034 0.000 1.048 348 S CB 1.413 64.635 63.200 0.036 0.000 0.900 348 S HN 0.128 nan 8.310 nan 0.000 0.505 349 L N 2.427 123.667 121.223 0.029 0.000 2.077 349 L HA -0.305 4.036 4.340 0.002 0.000 0.231 349 L C 2.697 179.589 176.870 0.036 0.000 1.100 349 L CA 3.087 57.944 54.840 0.029 0.000 0.819 349 L CB -1.432 40.641 42.059 0.024 0.000 0.913 349 L HN 0.953 nan 8.230 nan 0.000 0.446 350 K N -2.070 118.356 120.400 0.042 0.000 2.062 350 K HA -0.037 4.284 4.320 0.002 0.000 0.205 350 K C 1.807 178.452 176.600 0.074 0.000 1.051 350 K CA 1.821 58.139 56.287 0.053 0.000 0.941 350 K CB -0.689 31.841 32.500 0.050 0.000 0.719 350 K HN 0.434 nan 8.250 nan 0.000 0.440 351 M N 1.083 120.732 119.600 0.082 0.000 2.193 351 M HA 0.039 4.520 4.480 0.002 0.000 0.265 351 M C 1.111 177.456 176.300 0.075 0.000 1.071 351 M CA 0.548 55.914 55.300 0.109 0.000 1.140 351 M CB -0.660 32.013 32.600 0.121 0.000 1.369 351 M HN 0.545 nan 8.290 nan 0.000 0.423 352 R N 0.581 121.112 120.500 0.051 0.000 2.545 352 R HA 0.005 4.346 4.340 0.002 0.000 0.269 352 R C 1.018 177.326 176.300 0.013 0.000 0.970 352 R CA 0.932 57.050 56.100 0.029 0.000 1.096 352 R CB -0.722 29.593 30.300 0.025 0.000 0.889 352 R HN 0.496 nan 8.270 nan 0.000 0.422 353 G N 0.806 109.604 108.800 -0.004 0.000 2.234 353 G HA2 -0.335 3.626 3.960 0.002 0.000 0.260 353 G HA3 -0.335 3.626 3.960 0.002 0.000 0.260 353 G C -0.162 174.683 174.900 -0.092 0.000 0.987 353 G CA 0.771 45.855 45.100 -0.025 0.000 0.625 353 G HN 0.754 nan 8.290 nan 0.000 0.532 354 Q N -0.426 119.304 119.800 -0.117 0.000 2.385 354 Q HA 0.878 5.219 4.340 0.002 0.000 0.262 354 Q C -0.114 175.716 176.000 -0.283 0.000 1.050 354 Q CA -0.366 55.260 55.803 -0.294 0.000 0.903 354 Q CB 2.187 30.770 28.738 -0.259 0.000 1.325 354 Q HN 1.338 nan 8.270 nan 0.000 0.485 355 A N 0.288 122.802 122.820 -0.511 0.000 2.597 355 A HA 0.707 5.028 4.320 0.002 0.000 0.292 355 A C -2.040 175.240 177.584 -0.506 0.000 1.057 355 A CA -0.645 51.196 52.037 -0.327 0.000 0.674 355 A CB 0.971 19.847 19.000 -0.207 0.000 1.278 355 A HN 0.507 nan 8.150 nan 0.000 0.416 356 F N 0.328 120.234 119.950 -0.073 0.000 2.529 356 F HA 0.586 5.114 4.527 0.001 0.000 0.320 356 F C 0.121 175.851 175.800 -0.118 0.000 1.118 356 F CA -0.666 57.304 58.000 -0.050 0.000 0.915 356 F CB 2.661 41.677 39.000 0.026 0.000 1.161 356 F HN 0.571 nan 8.300 nan 0.000 0.445 357 V N 2.446 122.350 119.914 -0.017 0.000 2.376 357 V HA 0.544 4.665 4.120 0.002 0.000 0.287 357 V C -0.530 175.406 176.094 -0.263 0.000 1.015 357 V CA -0.818 61.338 62.300 -0.239 0.000 0.834 357 V CB 1.093 32.584 31.823 -0.553 0.000 1.001 357 V HN 0.516 nan 8.190 nan 0.000 0.428 358 I N 5.212 125.684 120.570 -0.165 0.000 2.363 358 I HA 0.425 4.596 4.170 0.002 0.000 0.292 358 I C 0.045 176.097 176.117 -0.107 0.000 1.075 358 I CA 0.016 61.286 61.300 -0.050 0.000 1.333 358 I CB -0.206 37.791 38.000 -0.005 0.000 1.415 358 I HN 0.492 nan 8.210 nan 0.000 0.502 359 F N 5.182 125.205 119.950 0.121 0.000 2.375 359 F HA 0.318 4.847 4.527 0.002 0.000 0.317 359 F C 1.699 177.600 175.800 0.169 0.000 1.124 359 F CA -0.441 57.629 58.000 0.117 0.000 1.050 359 F CB 0.886 39.931 39.000 0.076 0.000 1.314 359 F HN 0.400 nan 8.300 nan 0.000 0.511 360 K N -0.296 120.326 120.400 0.370 0.000 2.021 360 K HA -0.008 4.313 4.320 0.002 0.000 0.205 360 K C -0.033 176.736 176.600 0.282 0.000 1.047 360 K CA 1.104 57.556 56.287 0.274 0.000 0.943 360 K CB 0.151 32.765 32.500 0.190 0.000 0.725 360 K HN 0.434 nan 8.250 nan 0.000 0.439 361 E N 0.046 120.318 120.200 0.119 0.000 2.235 361 E HA 0.089 4.440 4.350 0.002 0.000 0.265 361 E C 1.056 177.488 176.600 -0.281 0.000 0.940 361 E CA -0.288 56.044 56.400 -0.114 0.000 0.819 361 E CB 1.945 31.611 29.700 -0.057 0.000 1.206 361 E HN -0.109 nan 8.360 nan 0.000 0.409 362 V N 0.593 120.221 119.914 -0.477 0.000 2.453 362 V HA -0.218 3.903 4.120 0.002 0.000 0.247 362 V C 2.265 178.241 176.094 -0.198 0.000 1.048 362 V CA 1.917 64.005 62.300 -0.355 0.000 1.049 362 V CB -1.008 30.603 31.823 -0.354 0.000 0.672 362 V HN 0.698 nan 8.190 nan 0.000 0.457 363 S N 0.542 116.139 115.700 -0.172 0.000 2.365 363 S HA -0.295 4.176 4.470 0.002 0.000 0.225 363 S C 2.106 176.594 174.600 -0.187 0.000 1.039 363 S CA 1.989 60.111 58.200 -0.130 0.000 1.033 363 S CB -0.944 62.200 63.200 -0.093 0.000 0.887 363 S HN 0.479 nan 8.310 nan 0.000 0.447 364 S N 2.387 117.938 115.700 -0.247 0.000 2.359 364 S HA -0.066 4.405 4.470 0.002 0.000 0.223 364 S C 2.342 176.491 174.600 -0.753 0.000 1.039 364 S CA 1.380 59.325 58.200 -0.424 0.000 1.042 364 S CB -1.031 61.900 63.200 -0.448 0.000 0.915 364 S HN 0.839 nan 8.310 nan 0.000 0.439 365 A N 0.399 122.762 122.820 -0.761 0.000 2.076 365 A HA -0.106 4.215 4.320 0.002 0.000 0.220 365 A C 2.245 179.660 177.584 -0.280 0.000 1.160 365 A CA 2.006 53.712 52.037 -0.553 0.000 0.653 365 A CB -1.036 17.995 19.000 0.051 0.000 0.801 365 A HN 0.509 nan 8.150 nan 0.000 0.455 366 T N 0.503 114.969 114.554 -0.147 0.000 2.770 366 T HA -0.097 4.255 4.350 0.002 0.000 0.263 366 T C 1.608 176.162 174.700 -0.242 0.000 1.039 366 T CA 1.776 63.846 62.100 -0.049 0.000 1.142 366 T CB -0.378 68.515 68.868 0.041 0.000 0.868 366 T HN 0.673 nan 8.240 nan 0.000 0.435 367 N N 1.179 119.673 118.700 -0.344 0.000 2.494 367 N HA 0.191 4.932 4.740 0.002 0.000 0.182 367 N C 1.656 176.593 175.510 -0.955 0.000 1.076 367 N CA 0.608 53.406 53.050 -0.420 0.000 0.908 367 N CB -0.088 38.255 38.487 -0.240 0.000 0.967 367 N HN 0.352 nan 8.380 nan 0.000 0.449 368 A N -0.044 122.105 122.820 -1.118 0.000 2.072 368 A HA 0.142 4.463 4.320 0.002 0.000 0.216 368 A C 1.937 179.225 177.584 -0.494 0.000 1.156 368 A CA 0.412 51.663 52.037 -1.309 0.000 0.701 368 A CB -0.225 18.312 19.000 -0.772 0.000 0.816 368 A HN 0.249 nan 8.150 nan 0.000 0.458 369 L N -1.018 119.955 121.223 -0.417 0.000 2.121 369 L HA -0.042 4.299 4.340 0.002 0.000 0.200 369 L C 3.258 180.004 176.870 -0.206 0.000 1.077 369 L CA 1.172 55.831 54.840 -0.302 0.000 0.766 369 L CB -0.459 41.312 42.059 -0.480 0.000 0.931 369 L HN 0.429 nan 8.230 nan 0.000 0.452 370 R N -0.499 119.876 120.500 -0.209 0.000 2.094 370 R HA -0.225 4.116 4.340 0.002 0.000 0.239 370 R C 2.197 178.459 176.300 -0.064 0.000 1.137 370 R CA 2.235 58.265 56.100 -0.117 0.000 0.943 370 R CB -1.980 28.261 30.300 -0.098 0.000 0.850 370 R HN 0.460 nan 8.270 nan 0.000 0.433 371 S N -1.120 114.528 115.700 -0.088 0.000 2.522 371 S HA 0.083 4.554 4.470 0.002 0.000 0.227 371 S C 1.360 176.036 174.600 0.128 0.000 0.986 371 S CA 1.102 59.325 58.200 0.040 0.000 0.929 371 S CB 0.006 63.283 63.200 0.128 0.000 0.769 371 S HN 0.521 nan 8.310 nan 0.000 0.529 372 M N 0.637 120.294 119.600 0.095 0.000 2.306 372 M HA 0.335 4.817 4.480 0.002 0.000 0.292 372 M C 0.197 176.613 176.300 0.194 0.000 1.018 372 M CA 0.002 55.413 55.300 0.185 0.000 1.007 372 M CB -0.280 32.433 32.600 0.189 0.000 1.510 372 M HN 0.198 nan 8.290 nan 0.000 0.537 373 Q N 1.542 121.402 119.800 0.100 0.000 2.239 373 Q HA 0.318 4.659 4.340 0.002 0.000 0.286 373 Q C 1.193 177.255 176.000 0.103 0.000 1.102 373 Q CA 1.941 57.785 55.803 0.069 0.000 0.936 373 Q CB -0.091 28.654 28.738 0.012 0.000 1.127 373 Q HN 0.662 nan 8.270 nan 0.000 0.380 374 G N 3.896 112.763 108.800 0.112 0.000 2.317 374 G HA2 -0.340 3.621 3.960 0.002 0.000 0.227 374 G HA3 -0.340 3.621 3.960 0.002 0.000 0.227 374 G C 0.053 175.043 174.900 0.150 0.000 1.042 374 G CA -0.190 44.971 45.100 0.102 0.000 0.623 374 G HN 0.733 nan 8.290 nan 0.000 0.509 375 F N 3.891 123.870 119.950 0.047 0.000 2.569 375 F HA 0.332 4.860 4.527 0.002 0.000 0.372 375 F C -1.606 174.239 175.800 0.075 0.000 1.053 375 F CA 0.065 58.095 58.000 0.051 0.000 1.282 375 F CB 0.408 39.436 39.000 0.047 0.000 0.956 375 F HN 0.089 nan 8.300 nan 0.000 0.591 376 P HA 0.112 nan 4.420 nan 0.000 0.271 376 P C -1.329 176.107 177.300 0.226 0.000 1.233 376 P CA 0.398 63.420 63.100 -0.130 0.000 0.764 376 P CB 0.206 31.681 31.700 -0.376 0.000 0.825 377 F N 5.027 125.050 119.950 0.121 0.000 2.612 377 F HA 0.315 4.843 4.527 0.001 0.000 0.332 377 F C -0.446 175.468 175.800 0.190 0.000 1.167 377 F CA -0.667 57.425 58.000 0.155 0.000 0.970 377 F CB 0.717 39.835 39.000 0.197 0.000 1.234 377 F HN 0.248 nan 8.300 nan 0.000 0.453 378 Y N 5.528 125.596 120.300 -0.387 0.000 3.396 378 Y HA -0.275 4.275 4.550 0.001 0.000 0.214 378 Y C 1.127 176.981 175.900 -0.076 0.000 1.203 378 Y CA 1.745 59.675 58.100 -0.283 0.000 1.401 378 Y CB -1.147 37.096 38.460 -0.361 0.000 1.409 378 Y HN 0.812 nan 8.280 nan 0.000 0.594 379 D N -2.199 118.257 120.400 0.094 0.000 2.954 379 D HA -0.190 4.452 4.640 0.002 0.000 0.200 379 D C -0.563 175.788 176.300 0.086 0.000 1.022 379 D CA 1.334 55.376 54.000 0.071 0.000 1.003 379 D CB -1.199 39.639 40.800 0.063 0.000 1.073 379 D HN 0.578 nan 8.370 nan 0.000 0.438 380 K N 0.580 121.064 120.400 0.140 0.000 2.525 380 K HA 0.409 4.731 4.320 0.002 0.000 0.254 380 K C -2.772 173.923 176.600 0.158 0.000 0.934 380 K CA -1.640 54.727 56.287 0.134 0.000 0.802 380 K CB 2.779 35.363 32.500 0.140 0.000 1.295 380 K HN -0.162 nan 8.250 nan 0.000 0.433 381 P HA 0.007 nan 4.420 nan 0.000 0.268 381 P C -0.475 176.884 177.300 0.100 0.000 1.282 381 P CA -0.077 63.080 63.100 0.095 0.000 0.880 381 P CB 0.007 31.738 31.700 0.052 0.000 0.971 382 M N 2.594 122.276 119.600 0.136 0.000 2.217 382 M HA 0.334 4.815 4.480 0.002 0.000 0.352 382 M C -0.027 176.298 176.300 0.042 0.000 1.376 382 M CA 0.135 55.476 55.300 0.069 0.000 1.107 382 M CB 0.357 32.985 32.600 0.047 0.000 1.723 382 M HN 0.041 nan 8.290 nan 0.000 0.461 383 R N 3.987 124.480 120.500 -0.012 0.000 2.221 383 R HA 0.654 4.995 4.340 0.002 0.000 0.327 383 R C -0.871 175.391 176.300 -0.063 0.000 1.033 383 R CA -0.018 56.072 56.100 -0.018 0.000 0.887 383 R CB 0.897 31.192 30.300 -0.009 0.000 1.057 383 R HN 0.732 nan 8.270 nan 0.000 0.455 384 I N 2.670 123.212 120.570 -0.047 0.000 2.648 384 I HA 0.414 4.585 4.170 0.002 0.000 0.304 384 I C -0.321 175.749 176.117 -0.079 0.000 1.009 384 I CA -0.820 60.428 61.300 -0.086 0.000 1.114 384 I CB 1.907 39.856 38.000 -0.086 0.000 1.293 384 I HN 0.587 nan 8.210 nan 0.000 0.449 385 Q N 2.957 122.711 119.800 -0.077 0.000 2.666 385 Q HA 0.386 4.728 4.340 0.002 0.000 0.276 385 Q C -1.844 174.152 176.000 -0.006 0.000 0.952 385 Q CA -1.043 54.717 55.803 -0.072 0.000 0.850 385 Q CB 0.966 29.732 28.738 0.047 0.000 1.512 385 Q HN 0.323 nan 8.270 nan 0.000 0.395 386 Y N 1.078 121.412 120.300 0.058 0.000 2.550 386 Y HA 0.373 4.924 4.550 0.002 0.000 0.343 386 Y C 0.980 176.942 175.900 0.103 0.000 1.245 386 Y CA 0.592 58.735 58.100 0.071 0.000 1.462 386 Y CB 0.483 38.968 38.460 0.042 0.000 1.340 386 Y HN 0.764 nan 8.280 nan 0.000 0.604 387 A N 2.914 125.927 122.820 0.321 0.000 2.425 387 A HA 0.125 4.446 4.320 0.002 0.000 0.242 387 A C 1.253 178.923 177.584 0.144 0.000 1.077 387 A CA -0.420 51.768 52.037 0.252 0.000 0.781 387 A CB 0.237 19.407 19.000 0.283 0.000 1.020 387 A HN 0.956 nan 8.150 nan 0.000 0.494 388 K N -0.560 119.886 120.400 0.076 0.000 2.211 388 K HA -0.029 4.292 4.320 0.002 0.000 0.203 388 K C 0.562 177.177 176.600 0.025 0.000 1.050 388 K CA 1.596 57.902 56.287 0.031 0.000 0.945 388 K CB -0.082 32.412 32.500 -0.010 0.000 0.732 388 K HN 0.933 nan 8.250 nan 0.000 0.451 389 T N -2.260 112.311 114.554 0.028 0.000 2.885 389 T HA 0.168 4.519 4.350 0.002 0.000 0.322 389 T C -1.107 173.594 174.700 0.001 0.000 1.387 389 T CA -1.164 60.939 62.100 0.005 0.000 1.041 389 T CB 1.546 70.403 68.868 -0.018 0.000 1.287 389 T HN -0.108 nan 8.240 nan 0.000 0.491 390 D N 1.612 122.007 120.400 -0.008 0.000 2.461 390 D HA 0.308 4.950 4.640 0.002 0.000 0.231 390 D C 0.649 176.914 176.300 -0.057 0.000 1.208 390 D CA 1.067 55.054 54.000 -0.022 0.000 0.879 390 D CB 0.488 41.262 40.800 -0.044 0.000 1.220 390 D HN 0.662 nan 8.370 nan 0.000 0.480 391 S N 0.311 115.968 115.700 -0.071 0.000 2.666 391 S HA 0.168 4.639 4.470 0.002 0.000 0.279 391 S C 0.583 175.122 174.600 -0.102 0.000 1.149 391 S CA -0.865 57.268 58.200 -0.112 0.000 1.020 391 S CB 0.827 63.966 63.200 -0.101 0.000 1.127 391 S HN 0.448 nan 8.310 nan 0.000 0.537 392 D N 1.148 121.486 120.400 -0.104 0.000 2.165 392 D HA 0.002 4.643 4.640 0.002 0.000 0.213 392 D C 2.004 178.260 176.300 -0.073 0.000 0.983 392 D CA 0.945 54.896 54.000 -0.083 0.000 0.881 392 D CB -0.579 40.175 40.800 -0.076 0.000 1.028 392 D HN 0.577 nan 8.370 nan 0.000 0.457 393 I N -0.833 119.698 120.570 -0.066 0.000 2.367 393 I HA -0.238 3.933 4.170 0.002 0.000 0.256 393 I C 2.021 178.096 176.117 -0.070 0.000 1.132 393 I CA 1.251 62.518 61.300 -0.055 0.000 1.397 393 I CB -0.232 37.743 38.000 -0.041 0.000 1.074 393 I HN -0.041 nan 8.210 nan 0.000 0.435 394 I N 1.833 122.346 120.570 -0.095 0.000 2.494 394 I HA 0.077 4.249 4.170 0.002 0.000 0.250 394 I C 2.586 178.614 176.117 -0.148 0.000 1.112 394 I CA 1.359 62.566 61.300 -0.155 0.000 1.438 394 I CB -0.394 37.481 38.000 -0.208 0.000 1.111 394 I HN 0.209 nan 8.210 nan 0.000 0.431 395 A N -0.260 122.494 122.820 -0.110 0.000 2.131 395 A HA -0.175 4.146 4.320 0.002 0.000 0.220 395 A C 1.704 179.246 177.584 -0.070 0.000 1.158 395 A CA 1.292 53.277 52.037 -0.087 0.000 0.665 395 A CB -0.553 18.405 19.000 -0.070 0.000 0.795 395 A HN 0.303 nan 8.150 nan 0.000 0.460 396 K N -1.045 119.315 120.400 -0.067 0.000 2.577 396 K HA 0.385 4.707 4.320 0.002 0.000 0.210 396 K C 0.007 176.579 176.600 -0.046 0.000 1.048 396 K CA -0.082 56.175 56.287 -0.049 0.000 1.188 396 K CB -0.168 32.307 32.500 -0.041 0.000 0.910 396 K HN 0.407 nan 8.250 nan 0.000 0.483 397 M N 0.000 119.564 119.600 -0.059 0.000 2.572 397 M HA 0.000 4.481 4.480 0.002 0.000 0.227 397 M CA 0.000 55.271 55.300 -0.048 0.000 0.988 397 M CB 0.000 32.556 32.600 -0.073 0.000 1.302 397 M HN 0.000 nan 8.290 nan 0.000 0.411