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 1v1h_1_D DATA FIRST_RESID 319 DATA SEQUENCE VSIKKSSGLN FDNTAIAINA GKGLEFDTNT SESPDINPIK TKIGSGIDYN DATA SEQUENCE ENGAMITKLG AGLSFDNSGA ITIGXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXGY IPEAPRDGQA DATA SEQUENCE YVRKDGEWVL LSTFL 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 319 V HA 0.000 nan 4.120 nan 0.000 0.244 319 V C 0.000 176.206 176.094 0.187 0.000 1.182 319 V CA 0.000 62.385 62.300 0.141 0.000 1.235 319 V CB 0.000 31.923 31.823 0.166 0.000 1.184 320 S N 4.040 119.808 115.700 0.114 0.000 2.474 320 S HA 0.786 5.257 4.470 0.001 0.000 0.276 320 S C -0.243 174.397 174.600 0.066 0.000 1.227 320 S CA -0.400 57.861 58.200 0.102 0.000 1.050 320 S CB -0.059 63.177 63.200 0.060 0.000 0.939 320 S HN 1.347 nan 8.310 nan 0.000 0.490 321 I N 1.951 122.549 120.570 0.046 0.000 2.646 321 I HA 0.607 4.778 4.170 0.001 0.000 0.299 321 I C -0.534 175.559 176.117 -0.040 0.000 1.036 321 I CA -1.080 60.187 61.300 -0.056 0.000 1.074 321 I CB 1.871 39.730 38.000 -0.235 0.000 1.258 321 I HN 0.428 nan 8.210 nan 0.000 0.430 322 K N 4.822 125.195 120.400 -0.045 0.000 2.231 322 K HA 0.306 4.627 4.320 0.001 0.000 0.275 322 K C 0.243 176.818 176.600 -0.042 0.000 1.105 322 K CA -0.399 55.872 56.287 -0.027 0.000 0.931 322 K CB 0.771 33.261 32.500 -0.017 0.000 1.296 322 K HN 0.693 nan 8.250 nan 0.000 0.446 323 K N 0.475 120.853 120.400 -0.037 0.000 2.362 323 K HA -0.082 4.239 4.320 0.001 0.000 0.200 323 K C 1.502 178.091 176.600 -0.019 0.000 1.046 323 K CA 1.224 57.487 56.287 -0.038 0.000 0.952 323 K CB 0.182 32.670 32.500 -0.019 0.000 0.753 323 K HN 0.498 nan 8.250 nan 0.000 0.466 324 S N -0.110 115.584 115.700 -0.010 0.000 2.561 324 S HA 0.024 4.494 4.470 0.001 0.000 0.225 324 S C 1.113 175.708 174.600 -0.008 0.000 0.977 324 S CA 0.187 58.383 58.200 -0.005 0.000 0.926 324 S CB 0.223 63.422 63.200 -0.000 0.000 0.769 324 S HN -0.055 nan 8.310 nan 0.000 0.533 325 S N 0.842 116.533 115.700 -0.015 0.000 2.525 325 S HA 0.585 5.056 4.470 0.001 0.000 0.242 325 S C 1.052 175.640 174.600 -0.019 0.000 1.164 325 S CA -0.207 57.984 58.200 -0.015 0.000 1.154 325 S CB 0.236 63.428 63.200 -0.014 0.000 0.875 325 S HN 0.881 nan 8.310 nan 0.000 0.482 326 G N 1.245 110.035 108.800 -0.018 0.000 2.179 326 G HA2 -0.233 3.728 3.960 0.001 0.000 0.260 326 G HA3 -0.233 3.728 3.960 0.001 0.000 0.260 326 G C -0.028 174.860 174.900 -0.019 0.000 0.977 326 G CA 0.065 45.158 45.100 -0.011 0.000 0.641 326 G HN 0.505 nan 8.290 nan 0.000 0.533 327 L N -0.338 120.854 121.223 -0.053 0.000 2.352 327 L HA 0.802 5.142 4.340 0.001 0.000 0.269 327 L C 0.273 177.055 176.870 -0.145 0.000 1.034 327 L CA -1.150 53.628 54.840 -0.102 0.000 0.806 327 L CB 1.784 43.756 42.059 -0.145 0.000 1.244 327 L HN 0.168 nan 8.230 nan 0.000 0.447 328 N N -0.135 118.440 118.700 -0.209 0.000 2.927 328 N HA 0.430 5.171 4.740 0.001 0.000 0.248 328 N C -1.701 173.610 175.510 -0.332 0.000 1.443 328 N CA -0.603 52.312 53.050 -0.224 0.000 0.870 328 N CB 1.385 39.840 38.487 -0.054 0.000 1.444 328 N HN 0.178 nan 8.380 nan 0.000 0.519 329 F N 0.822 120.776 119.950 0.008 0.000 2.410 329 F HA 0.275 4.804 4.527 0.002 0.000 0.349 329 F C 0.833 176.633 175.800 -0.000 0.000 1.117 329 F CA -0.563 57.437 58.000 0.001 0.000 1.104 329 F CB 0.814 39.814 39.000 0.000 0.000 1.122 329 F HN 0.175 nan 8.300 nan 0.000 0.483 330 D N 5.277 125.776 120.400 0.165 0.000 2.443 330 D HA 0.140 4.781 4.640 0.001 0.000 0.221 330 D C 0.391 176.752 176.300 0.101 0.000 1.097 330 D CA 0.212 54.269 54.000 0.095 0.000 0.865 330 D CB 0.262 41.082 40.800 0.034 0.000 1.034 330 D HN 0.571 nan 8.370 nan 0.000 0.511 331 N N 1.673 120.425 118.700 0.086 0.000 1.518 331 N HA -0.290 4.451 4.740 0.001 0.000 0.146 331 N C 1.109 176.643 175.510 0.041 0.000 0.621 331 N CA 2.726 55.805 53.050 0.048 0.000 1.108 331 N CB -1.306 37.195 38.487 0.023 0.000 1.310 331 N HN 0.574 nan 8.380 nan 0.000 0.457 332 T N -1.937 112.631 114.554 0.024 0.000 3.105 332 T HA 0.689 5.040 4.350 0.001 0.000 0.253 332 T C 0.321 175.083 174.700 0.104 0.000 1.047 332 T CA 0.378 62.472 62.100 -0.011 0.000 0.944 332 T CB 0.012 68.857 68.868 -0.038 0.000 1.016 332 T HN 0.727 nan 8.240 nan 0.000 0.544 333 A N 1.430 124.354 122.820 0.174 0.000 2.337 333 A HA 0.742 5.063 4.320 0.001 0.000 0.329 333 A C 0.027 177.742 177.584 0.219 0.000 1.146 333 A CA -1.040 51.100 52.037 0.172 0.000 0.800 333 A CB 0.661 19.700 19.000 0.065 0.000 1.220 333 A HN 0.534 nan 8.150 nan 0.000 0.472 334 I N 1.601 122.247 120.570 0.128 0.000 2.618 334 I HA 0.339 4.510 4.170 0.001 0.000 0.284 334 I C 0.736 176.808 176.117 -0.076 0.000 1.146 334 I CA 0.429 61.682 61.300 -0.078 0.000 1.425 334 I CB 0.774 38.718 38.000 -0.093 0.000 1.383 334 I HN 0.706 nan 8.210 nan 0.000 0.562 335 A N 7.260 130.012 122.820 -0.112 0.000 2.498 335 A HA 0.714 5.035 4.320 0.001 0.000 0.298 335 A C -0.540 177.014 177.584 -0.050 0.000 1.075 335 A CA -0.706 51.279 52.037 -0.087 0.000 0.714 335 A CB 1.164 20.118 19.000 -0.076 0.000 1.299 335 A HN 0.622 nan 8.150 nan 0.000 0.407 336 I N 1.787 122.366 120.570 0.016 0.000 2.556 336 I HA 0.042 4.212 4.170 0.001 0.000 0.284 336 I C 0.197 176.429 176.117 0.192 0.000 1.114 336 I CA -0.167 61.208 61.300 0.123 0.000 1.418 336 I CB 0.654 38.802 38.000 0.246 0.000 1.394 336 I HN 0.641 nan 8.210 nan 0.000 0.552 337 N N 6.198 124.962 118.700 0.106 0.000 2.558 337 N HA 0.327 5.067 4.740 0.001 0.000 0.233 337 N C -0.615 174.940 175.510 0.074 0.000 1.038 337 N CA -0.324 52.785 53.050 0.097 0.000 0.934 337 N CB 0.830 39.339 38.487 0.036 0.000 1.175 337 N HN 0.648 nan 8.380 nan 0.000 0.512 338 A N 2.091 124.957 122.820 0.076 0.000 2.320 338 A HA 0.654 4.974 4.320 0.001 0.000 0.287 338 A C 0.880 178.426 177.584 -0.064 0.000 1.181 338 A CA -0.221 51.770 52.037 -0.077 0.000 0.831 338 A CB 0.276 19.047 19.000 -0.381 0.000 1.102 338 A HN 0.642 nan 8.150 nan 0.000 0.513 339 G N 1.264 110.030 108.800 -0.057 0.000 2.782 339 G HA2 0.429 4.390 3.960 0.001 0.000 0.201 339 G HA3 0.429 4.390 3.960 0.001 0.000 0.201 339 G C -0.222 174.646 174.900 -0.053 0.000 1.374 339 G CA -0.877 44.199 45.100 -0.041 0.000 1.039 339 G HN 0.745 nan 8.290 nan 0.000 0.576 340 K N -0.048 120.331 120.400 -0.035 0.000 2.485 340 K HA 0.326 4.646 4.320 0.001 0.000 0.277 340 K C 1.072 177.649 176.600 -0.038 0.000 0.990 340 K CA 1.103 57.370 56.287 -0.033 0.000 0.994 340 K CB 0.639 33.126 32.500 -0.021 0.000 0.906 340 K HN 1.037 nan 8.250 nan 0.000 0.488 341 G N 1.725 110.502 108.800 -0.038 0.000 2.179 341 G HA2 -0.263 3.698 3.960 0.001 0.000 0.260 341 G HA3 -0.263 3.698 3.960 0.001 0.000 0.260 341 G C -0.103 174.770 174.900 -0.045 0.000 0.977 341 G CA -0.015 45.065 45.100 -0.033 0.000 0.641 341 G HN 0.451 nan 8.290 nan 0.000 0.533 342 L N -0.288 120.886 121.223 -0.082 0.000 2.393 342 L HA 0.847 5.188 4.340 0.001 0.000 0.260 342 L C -0.057 176.676 176.870 -0.227 0.000 1.002 342 L CA -0.839 53.918 54.840 -0.138 0.000 0.818 342 L CB 2.286 44.248 42.059 -0.161 0.000 1.369 342 L HN 0.536 nan 8.230 nan 0.000 0.412 343 E N 0.321 120.327 120.200 -0.324 0.000 2.439 343 E HA 0.500 4.851 4.350 0.001 0.000 0.279 343 E C -1.805 174.450 176.600 -0.575 0.000 1.077 343 E CA -0.884 55.258 56.400 -0.430 0.000 0.849 343 E CB 1.414 31.018 29.700 -0.160 0.000 1.408 343 E HN 0.158 nan 8.360 nan 0.000 0.457 344 F N 0.774 120.731 119.950 0.012 0.000 2.397 344 F HA 0.333 4.862 4.527 0.003 0.000 0.331 344 F C 0.316 176.120 175.800 0.006 0.000 1.090 344 F CA -0.775 57.228 58.000 0.005 0.000 1.065 344 F CB 1.122 40.123 39.000 0.002 0.000 1.184 344 F HN 0.381 nan 8.300 nan 0.000 0.499 345 D N 1.152 121.661 120.400 0.181 0.000 2.428 345 D HA 0.106 4.747 4.640 0.001 0.000 0.221 345 D C 0.793 177.144 176.300 0.085 0.000 1.123 345 D CA -0.021 54.034 54.000 0.091 0.000 0.869 345 D CB 0.865 41.691 40.800 0.043 0.000 1.032 345 D HN 0.653 nan 8.370 nan 0.000 0.506 346 T N 0.221 114.821 114.554 0.077 0.000 3.188 346 T HA 0.115 4.466 4.350 0.001 0.000 0.250 346 T C 0.514 175.236 174.700 0.037 0.000 1.077 346 T CA -0.300 61.834 62.100 0.057 0.000 0.967 346 T CB -0.030 68.874 68.868 0.060 0.000 1.006 346 T HN 0.149 nan 8.240 nan 0.000 0.552 347 N N 2.499 121.219 118.700 0.033 0.000 2.401 347 N HA 0.140 4.880 4.740 0.001 0.000 0.264 347 N C 0.340 175.859 175.510 0.015 0.000 1.238 347 N CA 0.002 53.066 53.050 0.024 0.000 0.889 347 N CB 1.191 39.694 38.487 0.026 0.000 1.196 347 N HN 0.699 nan 8.380 nan 0.000 0.511 348 T N -3.326 111.236 114.554 0.013 0.000 2.884 348 T HA 0.327 4.678 4.350 0.001 0.000 0.277 348 T C 1.535 176.237 174.700 0.004 0.000 0.976 348 T CA -0.402 61.701 62.100 0.005 0.000 0.956 348 T CB 1.342 70.212 68.868 0.002 0.000 1.113 348 T HN -0.104 nan 8.240 nan 0.000 0.554 349 S N 0.395 116.096 115.700 0.001 0.000 2.374 349 S HA -0.123 4.347 4.470 0.001 0.000 0.227 349 S C 1.638 176.238 174.600 0.000 0.000 1.037 349 S CA 1.606 59.806 58.200 0.000 0.000 1.024 349 S CB -0.468 62.731 63.200 -0.002 0.000 0.861 349 S HN 0.831 nan 8.310 nan 0.000 0.456 350 E N 0.926 121.126 120.200 -0.001 0.000 2.479 350 E HA 0.180 4.531 4.350 0.001 0.000 0.193 350 E C -0.065 176.534 176.600 -0.003 0.000 1.049 350 E CA -0.191 56.207 56.400 -0.003 0.000 0.870 350 E CB 0.274 29.971 29.700 -0.005 0.000 0.944 350 E HN 0.229 nan 8.360 nan 0.000 0.492 351 S N 2.244 117.945 115.700 0.002 0.000 2.592 351 S HA 0.101 4.572 4.470 0.001 0.000 0.271 351 S C -1.525 173.077 174.600 0.003 0.000 1.326 351 S CA -0.964 57.239 58.200 0.005 0.000 1.024 351 S CB 0.722 63.930 63.200 0.015 0.000 0.921 351 S HN 0.142 nan 8.310 nan 0.000 0.527 352 P HA 0.205 nan 4.420 nan 0.000 0.262 352 P C -0.024 177.268 177.300 -0.014 0.000 1.304 352 P CA 0.089 63.188 63.100 -0.001 0.000 0.859 352 P CB 0.248 31.949 31.700 0.003 0.000 1.310 353 D N 0.661 121.052 120.400 -0.015 0.000 2.084 353 D HA 0.003 4.643 4.640 0.001 0.000 0.196 353 D C 0.898 177.177 176.300 -0.034 0.000 0.985 353 D CA 1.146 55.132 54.000 -0.023 0.000 0.826 353 D CB 0.183 40.973 40.800 -0.017 0.000 0.978 353 D HN 0.279 nan 8.370 nan 0.000 0.456 354 I N 1.851 122.405 120.570 -0.026 0.000 2.382 354 I HA 0.190 4.361 4.170 0.001 0.000 0.285 354 I C -0.679 175.427 176.117 -0.017 0.000 1.007 354 I CA -0.556 60.726 61.300 -0.029 0.000 1.142 354 I CB 1.135 39.123 38.000 -0.019 0.000 1.289 354 I HN -0.256 nan 8.210 nan 0.000 0.453 355 N N 8.171 126.855 118.700 -0.026 0.000 2.483 355 N HA 0.398 5.138 4.740 0.001 0.000 0.267 355 N C -2.514 173.035 175.510 0.066 0.000 0.998 355 N CA -1.272 51.792 53.050 0.023 0.000 0.918 355 N CB 1.754 40.269 38.487 0.047 0.000 1.215 355 N HN 0.305 nan 8.380 nan 0.000 0.500 356 P HA 0.140 nan 4.420 nan 0.000 0.270 356 P C 0.198 177.627 177.300 0.215 0.000 1.223 356 P CA -0.349 62.812 63.100 0.101 0.000 0.785 356 P CB 1.358 33.083 31.700 0.041 0.000 0.923 357 I N 1.224 121.931 120.570 0.229 0.000 2.519 357 I HA 0.235 4.406 4.170 0.001 0.000 0.287 357 I C 0.468 176.600 176.117 0.025 0.000 1.047 357 I CA -0.242 61.163 61.300 0.174 0.000 1.381 357 I CB 0.412 38.506 38.000 0.157 0.000 1.417 357 I HN 0.464 nan 8.210 nan 0.000 0.540 358 K N 3.781 124.156 120.400 -0.041 0.000 2.495 358 K HA 0.534 4.854 4.320 0.001 0.000 0.268 358 K C -0.905 175.682 176.600 -0.022 0.000 1.008 358 K CA -0.839 55.426 56.287 -0.037 0.000 0.882 358 K CB 1.295 33.766 32.500 -0.047 0.000 1.443 358 K HN 0.578 nan 8.250 nan 0.000 0.447 359 T N -1.201 113.389 114.554 0.060 0.000 2.828 359 T HA 0.214 4.565 4.350 0.001 0.000 0.290 359 T C -0.269 174.492 174.700 0.101 0.000 1.019 359 T CA -0.675 61.473 62.100 0.081 0.000 1.031 359 T CB 0.809 69.758 68.868 0.136 0.000 1.001 359 T HN 0.601 nan 8.240 nan 0.000 0.531 360 K N 2.000 122.420 120.400 0.033 0.000 2.394 360 K HA 0.486 4.807 4.320 0.001 0.000 0.260 360 K C -0.609 175.987 176.600 -0.007 0.000 0.967 360 K CA -1.008 55.289 56.287 0.016 0.000 0.855 360 K CB 0.560 33.046 32.500 -0.023 0.000 1.101 360 K HN 0.715 nan 8.250 nan 0.000 0.433 361 I N 0.823 121.375 120.570 -0.030 0.000 2.785 361 I HA 0.748 4.919 4.170 0.001 0.000 0.302 361 I C -0.495 175.574 176.117 -0.081 0.000 1.069 361 I CA -0.409 60.834 61.300 -0.095 0.000 1.045 361 I CB 1.548 39.407 38.000 -0.236 0.000 1.236 361 I HN 0.720 nan 8.210 nan 0.000 0.429 362 G N 2.831 111.586 108.800 -0.075 0.000 3.247 362 G HA2 0.380 4.340 3.960 0.001 0.000 0.199 362 G HA3 0.380 4.340 3.960 0.001 0.000 0.199 362 G C -1.027 173.838 174.900 -0.058 0.000 1.172 362 G CA -0.612 44.455 45.100 -0.055 0.000 0.844 362 G HN 0.677 nan 8.290 nan 0.000 0.619 363 S N -0.130 115.546 115.700 -0.040 0.000 2.626 363 S HA 0.359 4.830 4.470 0.001 0.000 0.303 363 S C 1.366 175.943 174.600 -0.038 0.000 1.256 363 S CA 1.448 59.627 58.200 -0.035 0.000 1.069 363 S CB 0.416 63.601 63.200 -0.025 0.000 0.807 363 S HN 2.109 nan 8.310 nan 0.000 0.500 364 G N 2.580 111.357 108.800 -0.037 0.000 2.195 364 G HA2 -0.220 3.740 3.960 0.001 0.000 0.246 364 G HA3 -0.220 3.740 3.960 0.001 0.000 0.246 364 G C 0.004 174.883 174.900 -0.035 0.000 0.984 364 G CA -0.042 45.039 45.100 -0.031 0.000 0.633 364 G HN 0.643 nan 8.290 nan 0.000 0.525 365 I N 0.492 121.024 120.570 -0.064 0.000 2.608 365 I HA 0.646 4.816 4.170 0.001 0.000 0.295 365 I C -0.769 175.253 176.117 -0.158 0.000 1.049 365 I CA -0.908 60.334 61.300 -0.096 0.000 1.063 365 I CB 2.145 40.073 38.000 -0.120 0.000 1.248 365 I HN 0.022 nan 8.210 nan 0.000 0.424 366 D N 2.603 122.904 120.400 -0.166 0.000 2.592 366 D HA 0.440 5.081 4.640 0.001 0.000 0.263 366 D C -1.563 174.573 176.300 -0.274 0.000 1.132 366 D CA -0.318 53.546 54.000 -0.226 0.000 0.996 366 D CB 1.856 42.615 40.800 -0.067 0.000 1.442 366 D HN 0.129 nan 8.370 nan 0.000 0.486 367 Y N 1.024 121.334 120.300 0.017 0.000 2.342 367 Y HA 0.282 4.832 4.550 0.001 0.000 0.334 367 Y C 1.044 176.952 175.900 0.012 0.000 1.067 367 Y CA -0.908 57.198 58.100 0.011 0.000 1.128 367 Y CB 0.783 39.246 38.460 0.006 0.000 1.200 367 Y HN 0.276 nan 8.280 nan 0.000 0.464 368 N N 1.176 119.984 118.700 0.180 0.000 2.366 368 N HA -0.007 4.734 4.740 0.001 0.000 0.277 368 N C 0.872 176.432 175.510 0.085 0.000 1.275 368 N CA -0.286 52.825 53.050 0.101 0.000 0.964 368 N CB 0.262 38.780 38.487 0.052 0.000 1.167 368 N HN 0.673 nan 8.380 nan 0.000 0.568 369 E N -0.711 119.518 120.200 0.048 0.000 2.333 369 E HA -0.181 4.170 4.350 0.001 0.000 0.198 369 E C -0.294 176.313 176.600 0.013 0.000 1.007 369 E CA 1.042 57.459 56.400 0.030 0.000 0.845 369 E CB -0.552 29.160 29.700 0.021 0.000 0.766 369 E HN 0.580 nan 8.360 nan 0.000 0.507 370 N N 0.451 119.159 118.700 0.013 0.000 2.235 370 N HA 0.122 4.863 4.740 0.001 0.000 0.209 370 N C 0.800 176.301 175.510 -0.014 0.000 1.122 370 N CA 0.691 53.739 53.050 -0.003 0.000 0.845 370 N CB 1.159 39.644 38.487 -0.004 0.000 1.004 370 N HN 0.416 nan 8.380 nan 0.000 0.499 371 G N 0.345 109.139 108.800 -0.010 0.000 2.159 371 G HA2 -0.260 3.701 3.960 0.001 0.000 0.256 371 G HA3 -0.260 3.701 3.960 0.001 0.000 0.256 371 G C 0.227 175.146 174.900 0.032 0.000 0.977 371 G CA 0.216 45.273 45.100 -0.072 0.000 0.652 371 G HN 0.598 nan 8.290 nan 0.000 0.531 372 A N 0.218 123.093 122.820 0.091 0.000 2.327 372 A HA 0.805 5.126 4.320 0.001 0.000 0.283 372 A C 0.626 178.328 177.584 0.197 0.000 1.127 372 A CA -0.122 51.981 52.037 0.111 0.000 0.810 372 A CB 0.400 19.425 19.000 0.042 0.000 1.066 372 A HN 0.514 nan 8.150 nan 0.000 0.492 373 M N 2.338 122.042 119.600 0.173 0.000 2.200 373 M HA 0.380 4.861 4.480 0.001 0.000 0.355 373 M C -0.202 176.115 176.300 0.028 0.000 1.283 373 M CA 0.406 55.756 55.300 0.084 0.000 1.124 373 M CB 0.210 32.837 32.600 0.046 0.000 1.625 373 M HN 0.666 nan 8.290 nan 0.000 0.463 374 I N -0.804 119.772 120.570 0.010 0.000 3.042 374 I HA 0.660 4.831 4.170 0.001 0.000 0.310 374 I C -0.015 176.146 176.117 0.073 0.000 1.117 374 I CA -1.008 60.314 61.300 0.038 0.000 1.003 374 I CB 2.183 40.211 38.000 0.046 0.000 1.228 374 I HN 0.604 nan 8.210 nan 0.000 0.443 375 T N 0.178 114.833 114.554 0.169 0.000 2.884 375 T HA 0.240 4.591 4.350 0.001 0.000 0.298 375 T C -0.170 174.620 174.700 0.151 0.000 0.998 375 T CA -0.630 61.557 62.100 0.145 0.000 1.124 375 T CB 0.881 69.846 68.868 0.162 0.000 0.931 375 T HN 0.727 nan 8.240 nan 0.000 0.531 376 K N 3.434 123.861 120.400 0.045 0.000 2.273 376 K HA 0.349 4.669 4.320 0.001 0.000 0.287 376 K C -0.612 175.967 176.600 -0.036 0.000 1.089 376 K CA -0.520 55.776 56.287 0.014 0.000 0.909 376 K CB 0.035 32.528 32.500 -0.011 0.000 1.123 376 K HN 0.610 nan 8.250 nan 0.000 0.473 377 L N 3.500 124.672 121.223 -0.084 0.000 2.289 377 L HA 0.476 4.817 4.340 0.001 0.000 0.285 377 L C 0.823 177.630 176.870 -0.106 0.000 1.049 377 L CA -0.692 54.053 54.840 -0.158 0.000 0.804 377 L CB 1.613 43.458 42.059 -0.357 0.000 1.195 377 L HN 0.771 nan 8.230 nan 0.000 0.428 378 G N 1.241 109.989 108.800 -0.086 0.000 3.122 378 G HA2 0.622 4.583 3.960 0.001 0.000 0.180 378 G HA3 0.622 4.583 3.960 0.001 0.000 0.180 378 G C -0.632 174.232 174.900 -0.060 0.000 1.279 378 G CA -0.447 44.617 45.100 -0.059 0.000 0.987 378 G HN 0.700 nan 8.290 nan 0.000 0.589 379 A N -1.162 121.635 122.820 -0.039 0.000 2.522 379 A HA 0.495 4.816 4.320 0.001 0.000 0.256 379 A C 1.422 178.988 177.584 -0.031 0.000 1.086 379 A CA 1.419 53.436 52.037 -0.033 0.000 0.763 379 A CB -0.738 18.251 19.000 -0.018 0.000 1.024 379 A HN 2.500 nan 8.150 nan 0.000 0.502 380 G N 1.094 109.867 108.800 -0.045 0.000 2.194 380 G HA2 -0.146 3.814 3.960 0.001 0.000 0.236 380 G HA3 -0.146 3.814 3.960 0.001 0.000 0.236 380 G C -0.159 174.707 174.900 -0.056 0.000 0.987 380 G CA 0.299 45.376 45.100 -0.038 0.000 0.635 380 G HN 0.833 nan 8.290 nan 0.000 0.520 381 L N 1.366 122.536 121.223 -0.088 0.000 2.333 381 L HA 0.872 5.213 4.340 0.001 0.000 0.269 381 L C 0.494 177.246 176.870 -0.195 0.000 1.010 381 L CA 0.119 54.881 54.840 -0.129 0.000 0.818 381 L CB 2.279 44.250 42.059 -0.146 0.000 1.306 381 L HN 0.628 nan 8.230 nan 0.000 0.430 382 S N -0.109 115.450 115.700 -0.235 0.000 2.625 382 S HA 0.690 5.160 4.470 0.001 0.000 0.271 382 S C -1.130 173.265 174.600 -0.342 0.000 1.161 382 S CA -0.844 57.185 58.200 -0.284 0.000 0.820 382 S CB 0.942 64.068 63.200 -0.123 0.000 1.137 382 S HN 0.116 nan 8.310 nan 0.000 0.470 383 F N 2.449 122.395 119.950 -0.007 0.000 2.396 383 F HA 0.460 4.986 4.527 -0.001 0.000 0.343 383 F C 0.972 176.769 175.800 -0.005 0.000 1.104 383 F CA -0.641 57.356 58.000 -0.004 0.000 1.161 383 F CB 0.780 39.778 39.000 -0.003 0.000 1.146 383 F HN 0.803 nan 8.300 nan 0.000 0.522 384 D N 0.464 120.987 120.400 0.205 0.000 2.478 384 D HA 0.073 4.714 4.640 0.001 0.000 0.269 384 D C 0.887 177.246 176.300 0.098 0.000 1.232 384 D CA -0.449 53.618 54.000 0.112 0.000 1.059 384 D CB 0.172 41.015 40.800 0.072 0.000 1.104 384 D HN 0.420 nan 8.370 nan 0.000 0.566 385 N N -1.136 117.598 118.700 0.057 0.000 2.272 385 N HA -0.212 4.528 4.740 0.001 0.000 0.185 385 N C 1.258 176.782 175.510 0.023 0.000 1.014 385 N CA 1.767 54.838 53.050 0.035 0.000 0.870 385 N CB -0.125 38.376 38.487 0.023 0.000 0.975 385 N HN 0.394 nan 8.380 nan 0.000 0.433 386 S N -1.796 113.922 115.700 0.029 0.000 2.593 386 S HA 0.258 4.729 4.470 0.001 0.000 0.217 386 S C 1.371 175.970 174.600 -0.001 0.000 0.966 386 S CA 0.265 58.472 58.200 0.013 0.000 0.914 386 S CB -0.276 62.935 63.200 0.019 0.000 0.776 386 S HN 0.514 nan 8.310 nan 0.000 0.523 387 G N 0.544 109.347 108.800 0.004 0.000 2.148 387 G HA2 -0.116 3.844 3.960 0.001 0.000 0.254 387 G HA3 -0.116 3.844 3.960 0.001 0.000 0.254 387 G C 0.233 175.182 174.900 0.083 0.000 0.981 387 G CA -0.011 45.047 45.100 -0.070 0.000 0.670 387 G HN 1.282 nan 8.290 nan 0.000 0.528 388 A N -0.461 122.449 122.820 0.151 0.000 2.302 388 A HA 0.795 5.116 4.320 0.001 0.000 0.285 388 A C 0.513 178.248 177.584 0.252 0.000 1.105 388 A CA -0.458 51.682 52.037 0.173 0.000 0.816 388 A CB 0.585 19.641 19.000 0.093 0.000 1.067 388 A HN 0.730 nan 8.150 nan 0.000 0.489 389 I N 0.967 121.646 120.570 0.182 0.000 2.474 389 I HA 0.379 4.550 4.170 0.001 0.000 0.287 389 I C 0.684 176.811 176.117 0.016 0.000 1.048 389 I CA 0.381 61.715 61.300 0.057 0.000 1.383 389 I CB 1.432 39.437 38.000 0.008 0.000 1.412 389 I HN 0.618 nan 8.210 nan 0.000 0.531 390 T N 5.870 120.406 114.554 -0.030 0.000 2.933 390 T HA 0.448 4.799 4.350 0.001 0.000 0.305 390 T C 0.308 174.991 174.700 -0.028 0.000 1.092 390 T CA -0.704 61.389 62.100 -0.011 0.000 1.008 390 T CB 1.149 70.022 68.868 0.009 0.000 1.102 390 T HN 0.514 nan 8.240 nan 0.000 0.469 391 I N 1.730 122.304 120.570 0.007 0.000 3.812 391 I HA 0.498 4.669 4.170 0.001 0.000 0.319 391 I C 0.994 177.117 176.117 0.010 0.000 1.353 391 I CA -0.729 60.590 61.300 0.031 0.000 1.170 391 I CB -0.704 37.362 38.000 0.110 0.000 1.057 391 I HN 0.529 nan 8.210 nan 0.000 0.411 458 Y N 0.669 120.955 120.300 -0.024 0.000 2.304 458 Y HA 0.553 5.103 4.550 0.000 0.000 0.327 458 Y C 1.136 177.027 175.900 -0.015 0.000 1.209 458 Y CA -1.347 56.744 58.100 -0.015 0.000 1.299 458 Y CB 0.941 39.398 38.460 -0.003 0.000 1.249 458 Y HN 0.295 nan 8.280 nan 0.000 0.519 459 I N 5.873 126.550 120.570 0.177 0.000 2.416 459 I HA 0.200 4.371 4.170 0.001 0.000 0.288 459 I C -1.636 174.580 176.117 0.166 0.000 1.051 459 I CA -1.457 59.903 61.300 0.100 0.000 1.375 459 I CB 0.354 38.384 38.000 0.049 0.000 1.407 459 I HN 0.543 nan 8.210 nan 0.000 0.516 460 P HA 0.307 nan 4.420 nan 0.000 0.284 460 P C -0.839 176.674 177.300 0.355 0.000 1.292 460 P CA -0.668 62.555 63.100 0.204 0.000 0.800 460 P CB 0.554 32.341 31.700 0.146 0.000 1.188 461 E N -0.193 120.121 120.200 0.190 0.000 2.384 461 E HA 0.375 4.725 4.350 0.001 0.000 0.266 461 E C -0.194 176.343 176.600 -0.105 0.000 1.012 461 E CA -0.091 56.340 56.400 0.051 0.000 0.901 461 E CB 0.091 29.775 29.700 -0.028 0.000 0.967 461 E HN 0.524 nan 8.360 nan 0.000 0.435 462 A N 5.516 127.925 122.820 -0.685 0.000 2.386 462 A HA 0.368 4.689 4.320 0.001 0.000 0.246 462 A C -2.058 175.155 177.584 -0.617 0.000 1.089 462 A CA -1.095 50.221 52.037 -1.201 0.000 0.790 462 A CB -0.430 17.566 19.000 -1.674 0.000 1.042 462 A HN 0.619 nan 8.150 nan 0.000 0.497 463 P HA 0.120 nan 4.420 nan 0.000 0.266 463 P C -0.639 176.548 177.300 -0.188 0.000 1.193 463 P CA 0.380 63.269 63.100 -0.351 0.000 0.770 463 P CB 0.315 31.802 31.700 -0.355 0.000 0.836 464 R N 2.680 123.128 120.500 -0.086 0.000 2.346 464 R HA 0.223 4.563 4.340 0.001 0.000 0.309 464 R C -0.526 175.779 176.300 0.008 0.000 1.119 464 R CA -0.126 55.952 56.100 -0.036 0.000 1.112 464 R CB 0.136 30.408 30.300 -0.045 0.000 1.132 464 R HN 0.521 nan 8.270 nan 0.000 0.538 465 D N 0.537 120.966 120.400 0.049 0.000 2.881 465 D HA 0.093 4.734 4.640 0.001 0.000 0.325 465 D C 0.768 177.092 176.300 0.040 0.000 1.621 465 D CA -0.186 53.844 54.000 0.050 0.000 0.785 465 D CB 0.565 41.408 40.800 0.072 0.000 1.233 465 D HN 0.464 nan 8.370 nan 0.000 0.447 466 G N 0.481 109.297 108.800 0.026 0.000 2.203 466 G HA2 -0.297 3.664 3.960 0.001 0.000 0.263 466 G HA3 -0.297 3.664 3.960 0.001 0.000 0.263 466 G C -0.173 174.721 174.900 -0.010 0.000 1.012 466 G CA 0.322 45.425 45.100 0.006 0.000 0.749 466 G HN 0.437 nan 8.290 nan 0.000 0.512 467 Q N -0.669 119.127 119.800 -0.005 0.000 2.365 467 Q HA 0.701 5.041 4.340 0.001 0.000 0.269 467 Q C 0.036 175.940 176.000 -0.160 0.000 1.061 467 Q CA -0.168 55.570 55.803 -0.108 0.000 0.816 467 Q CB 2.238 30.863 28.738 -0.188 0.000 1.325 467 Q HN 0.732 nan 8.270 nan 0.000 0.446 468 A N 2.243 124.940 122.820 -0.205 0.000 2.331 468 A HA 0.600 4.921 4.320 0.001 0.000 0.283 468 A C -1.239 176.175 177.584 -0.283 0.000 1.142 468 A CA -0.073 51.881 52.037 -0.139 0.000 0.812 468 A CB 0.220 19.181 19.000 -0.066 0.000 1.074 468 A HN 0.589 nan 8.150 nan 0.000 0.497 469 Y N 0.307 120.600 120.300 -0.011 0.000 2.524 469 Y HA 0.530 5.081 4.550 0.002 0.000 0.344 469 Y C 0.438 176.487 175.900 0.249 0.000 1.012 469 Y CA -0.588 57.574 58.100 0.104 0.000 1.068 469 Y CB 2.346 40.811 38.460 0.008 0.000 1.249 469 Y HN 0.728 nan 8.280 nan 0.000 0.468 470 V N -0.303 119.933 119.914 0.536 0.000 3.126 470 V HA 0.777 4.898 4.120 0.001 0.000 0.314 470 V C -1.062 175.274 176.094 0.403 0.000 1.138 470 V CA -1.295 61.252 62.300 0.411 0.000 1.034 470 V CB 2.029 33.922 31.823 0.117 0.000 1.075 470 V HN 0.662 nan 8.190 nan 0.000 0.442 471 R N 1.713 122.274 120.500 0.101 0.000 2.346 471 R HA 0.720 5.061 4.340 0.001 0.000 0.311 471 R C -0.702 175.541 176.300 -0.096 0.000 0.983 471 R CA -0.365 55.637 56.100 -0.164 0.000 0.880 471 R CB 1.081 31.165 30.300 -0.359 0.000 1.100 471 R HN 1.051 nan 8.270 nan 0.000 0.453 472 K N 2.825 123.179 120.400 -0.077 0.000 2.571 472 K HA 0.226 4.547 4.320 0.001 0.000 0.252 472 K C -1.312 175.271 176.600 -0.028 0.000 0.956 472 K CA -0.535 55.736 56.287 -0.027 0.000 0.822 472 K CB 1.135 33.670 32.500 0.058 0.000 1.286 472 K HN 0.575 nan 8.250 nan 0.000 0.439 473 D N 3.410 123.789 120.400 -0.035 0.000 2.686 473 D HA -0.186 4.455 4.640 0.001 0.000 0.235 473 D C 0.652 176.920 176.300 -0.054 0.000 1.160 473 D CA 2.140 56.122 54.000 -0.030 0.000 0.645 473 D CB -1.099 39.702 40.800 0.001 0.000 1.039 473 D HN 1.203 nan 8.370 nan 0.000 0.423 474 G N 0.329 109.070 108.800 -0.098 0.000 2.179 474 G HA2 -0.315 3.646 3.960 0.001 0.000 0.257 474 G HA3 -0.315 3.646 3.960 0.001 0.000 0.257 474 G C 0.095 174.905 174.900 -0.150 0.000 1.010 474 G CA 1.050 46.073 45.100 -0.128 0.000 0.736 474 G HN 0.781 nan 8.290 nan 0.000 0.513 475 E N -1.174 118.932 120.200 -0.157 0.000 2.408 475 E HA 0.495 4.846 4.350 0.001 0.000 0.275 475 E C -0.989 175.535 176.600 -0.127 0.000 0.935 475 E CA -1.616 54.715 56.400 -0.115 0.000 0.775 475 E CB 1.011 30.713 29.700 0.004 0.000 1.277 475 E HN 0.219 nan 8.360 nan 0.000 0.455 476 W N 1.595 122.911 121.300 0.027 0.000 2.322 476 W HA 0.447 5.107 4.660 0.000 0.000 0.307 476 W C -0.470 176.184 176.519 0.225 0.000 1.220 476 W CA -0.489 56.896 57.345 0.066 0.000 1.210 476 W CB 1.526 30.896 29.460 -0.150 0.000 1.223 476 W HN 0.178 nan 8.180 nan 0.000 0.511 477 V N 5.145 125.438 119.914 0.630 0.000 2.769 477 V HA 0.341 4.461 4.120 0.001 0.000 0.312 477 V C 0.109 176.492 176.094 0.481 0.000 1.061 477 V CA -1.347 61.271 62.300 0.531 0.000 0.931 477 V CB 1.803 33.874 31.823 0.414 0.000 1.010 477 V HN 0.302 nan 8.190 nan 0.000 0.433 478 L N 3.525 124.871 121.223 0.205 0.000 2.499 478 L HA 0.050 4.391 4.340 0.001 0.000 0.273 478 L C 1.393 178.323 176.870 0.100 0.000 1.195 478 L CA -0.041 54.718 54.840 -0.135 0.000 0.882 478 L CB 0.375 42.322 42.059 -0.188 0.000 1.133 478 L HN 0.649 nan 8.230 nan 0.000 0.483 479 L N 3.138 124.380 121.223 0.031 0.000 2.079 479 L HA -0.212 4.129 4.340 0.001 0.000 0.210 479 L C 2.602 179.579 176.870 0.177 0.000 1.081 479 L CA 2.189 57.130 54.840 0.169 0.000 0.752 479 L CB -0.468 41.621 42.059 0.050 0.000 0.896 479 L HN 0.901 nan 8.230 nan 0.000 0.433 480 S N -2.498 113.216 115.700 0.023 0.000 2.400 480 S HA -0.249 4.222 4.470 0.001 0.000 0.232 480 S C 1.896 176.466 174.600 -0.051 0.000 1.025 480 S CA 1.705 59.896 58.200 -0.015 0.000 0.993 480 S CB -1.434 61.730 63.200 -0.059 0.000 0.808 480 S HN 0.549 nan 8.310 nan 0.000 0.478 481 T N 1.216 115.687 114.554 -0.138 0.000 2.822 481 T HA -0.027 4.323 4.350 0.001 0.000 0.270 481 T C 0.812 175.211 174.700 -0.501 0.000 1.064 481 T CA 1.622 63.490 62.100 -0.387 0.000 1.131 481 T CB -0.477 68.013 68.868 -0.631 0.000 0.858 481 T HN 0.622 nan 8.240 nan 0.000 0.483 482 F N -0.288 119.659 119.950 -0.005 0.000 2.717 482 F HA 0.408 4.936 4.527 0.001 0.000 0.297 482 F C 0.861 176.660 175.800 -0.002 0.000 1.113 482 F CA -0.436 57.564 58.000 0.001 0.000 1.319 482 F CB -0.068 38.937 39.000 0.008 0.000 1.097 482 F HN 0.019 nan 8.300 nan 0.000 0.595 483 L N 0.000 121.300 121.223 0.128 0.000 2.949 483 L HA 0.000 4.341 4.340 0.001 0.000 0.249 483 L CA 0.000 54.883 54.840 0.071 0.000 0.813 483 L CB 0.000 42.089 42.059 0.049 0.000 0.961 483 L HN 0.000 nan 8.230 nan 0.000 0.502