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 1j1v_1_A DATA FIRST_RESID 374 DATA SEQUENCE VTIDNIQKTV AEYYKIKVAD LLSKRRSRSV ARPRQXAXAL AKELTNHSLP DATA SEQUENCE EIGDAFGGRD HTTVLHACRK IEQLREESHD IKEDFSNLIR TLSS 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 374 V HA 0.000 nan 4.120 nan 0.000 0.244 374 V C 0.000 176.131 176.094 0.062 0.000 1.182 374 V CA 0.000 62.316 62.300 0.026 0.000 1.235 374 V CB 0.000 31.835 31.823 0.020 0.000 1.184 375 T N 1.106 115.697 114.554 0.061 0.000 2.929 375 T HA 0.727 5.077 4.350 0.000 0.000 0.284 375 T C 1.136 175.880 174.700 0.073 0.000 1.014 375 T CA -0.635 61.518 62.100 0.088 0.000 1.051 375 T CB 1.608 70.509 68.868 0.055 0.000 1.028 375 T HN 0.422 nan 8.240 nan 0.000 0.485 376 I N 0.681 121.290 120.570 0.065 0.000 2.226 376 I HA -0.158 4.012 4.170 0.000 0.000 0.245 376 I C 2.599 178.697 176.117 -0.032 0.000 1.100 376 I CA 1.475 62.792 61.300 0.029 0.000 1.374 376 I CB -0.311 37.654 38.000 -0.057 0.000 1.057 376 I HN 0.831 nan 8.210 nan 0.000 0.413 377 D N 0.994 121.361 120.400 -0.055 0.000 2.149 377 D HA -0.231 4.409 4.640 0.000 0.000 0.198 377 D C 1.880 178.162 176.300 -0.031 0.000 0.990 377 D CA 1.154 55.112 54.000 -0.070 0.000 0.839 377 D CB -0.132 40.635 40.800 -0.055 0.000 0.948 377 D HN 0.339 nan 8.370 nan 0.000 0.460 378 N N 0.565 119.263 118.700 -0.004 0.000 2.142 378 N HA -0.100 4.641 4.740 0.000 0.000 0.186 378 N C 2.322 177.844 175.510 0.020 0.000 1.023 378 N CA 0.507 53.562 53.050 0.008 0.000 0.852 378 N CB -0.051 38.444 38.487 0.013 0.000 0.998 378 N HN 0.277 nan 8.380 nan 0.000 0.424 379 I N 1.429 122.023 120.570 0.039 0.000 2.163 379 I HA -0.294 3.876 4.170 0.000 0.000 0.243 379 I C 2.432 178.604 176.117 0.092 0.000 1.085 379 I CA 1.167 62.509 61.300 0.071 0.000 1.347 379 I CB -0.283 37.791 38.000 0.124 0.000 1.044 379 I HN 0.222 nan 8.210 nan 0.000 0.408 380 Q N 0.687 120.524 119.800 0.061 0.000 2.084 380 Q HA -0.225 4.116 4.340 0.000 0.000 0.202 380 Q C 2.242 178.273 176.000 0.051 0.000 0.978 380 Q CA 1.481 57.311 55.803 0.044 0.000 0.844 380 Q CB -0.110 28.553 28.738 -0.124 0.000 0.898 380 Q HN 0.496 nan 8.270 nan 0.000 0.426 381 K N -0.129 120.285 120.400 0.024 0.000 2.025 381 K HA -0.080 4.240 4.320 0.000 0.000 0.207 381 K C 2.246 178.879 176.600 0.054 0.000 1.049 381 K CA 1.599 57.904 56.287 0.031 0.000 0.933 381 K CB -0.161 32.347 32.500 0.013 0.000 0.714 381 K HN 0.131 nan 8.250 nan 0.000 0.438 382 T N 1.287 115.871 114.554 0.049 0.000 2.708 382 T HA -0.115 4.235 4.350 0.000 0.000 0.266 382 T C 2.079 176.832 174.700 0.088 0.000 1.037 382 T CA 1.278 63.408 62.100 0.050 0.000 1.146 382 T CB -0.232 68.644 68.868 0.013 0.000 0.865 382 T HN -0.059 nan 8.240 nan 0.000 0.435 383 V N 1.693 121.675 119.914 0.113 0.000 2.343 383 V HA -0.176 3.944 4.120 0.000 0.000 0.247 383 V C 2.875 179.146 176.094 0.294 0.000 1.051 383 V CA 1.669 64.092 62.300 0.206 0.000 1.036 383 V CB -1.238 30.741 31.823 0.261 0.000 0.654 383 V HN 0.536 nan 8.190 nan 0.000 0.451 384 A N -0.636 122.311 122.820 0.211 0.000 1.883 384 A HA -0.292 4.028 4.320 0.000 0.000 0.217 384 A C 2.309 179.992 177.584 0.164 0.000 1.186 384 A CA 2.125 54.275 52.037 0.188 0.000 0.624 384 A CB -0.557 18.512 19.000 0.115 0.000 0.822 384 A HN 0.589 nan 8.150 nan 0.000 0.444 385 E N -1.655 118.618 120.200 0.122 0.000 2.051 385 E HA -0.235 4.115 4.350 0.000 0.000 0.192 385 E C 1.876 178.522 176.600 0.077 0.000 0.991 385 E CA 1.461 57.912 56.400 0.084 0.000 0.799 385 E CB -0.305 29.434 29.700 0.065 0.000 0.748 385 E HN 0.704 nan 8.360 nan 0.000 0.449 386 Y N -0.140 120.126 120.300 -0.056 0.000 2.151 386 Y HA -0.271 4.279 4.550 0.000 0.000 0.284 386 Y C 1.271 177.028 175.900 -0.238 0.000 1.166 386 Y CA 1.920 59.905 58.100 -0.191 0.000 1.163 386 Y CB -0.210 38.050 38.460 -0.332 0.000 0.974 386 Y HN 0.123 nan 8.280 nan 0.000 0.511 387 Y N 0.552 120.928 120.300 0.127 0.000 2.493 387 Y HA 0.160 4.711 4.550 0.000 0.000 0.275 387 Y C 0.376 176.281 175.900 0.008 0.000 1.183 387 Y CA -0.421 57.705 58.100 0.043 0.000 1.258 387 Y CB 0.159 38.695 38.460 0.127 0.000 1.108 387 Y HN -0.160 nan 8.280 nan 0.000 0.521 388 K N 0.793 121.253 120.400 0.100 0.000 3.148 388 K HA -0.208 4.112 4.320 0.000 0.000 0.267 388 K C -0.416 176.235 176.600 0.086 0.000 0.996 388 K CA 0.960 57.286 56.287 0.065 0.000 0.737 388 K CB -2.450 30.067 32.500 0.028 0.000 1.308 388 K HN 0.718 nan 8.250 nan 0.000 0.470 389 I N -3.970 116.667 120.570 0.113 0.000 3.457 389 I HA 0.523 4.693 4.170 0.000 0.000 0.307 389 I C -0.211 175.953 176.117 0.077 0.000 1.138 389 I CA -1.505 59.849 61.300 0.090 0.000 0.974 389 I CB 1.722 39.783 38.000 0.100 0.000 1.324 389 I HN -0.109 nan 8.210 nan 0.000 0.485 390 K N 0.519 120.956 120.400 0.060 0.000 2.118 390 K HA 0.436 4.757 4.320 0.000 0.000 0.254 390 K C 0.551 177.180 176.600 0.048 0.000 0.961 390 K CA -0.844 55.471 56.287 0.046 0.000 0.876 390 K CB 2.488 35.006 32.500 0.031 0.000 1.077 390 K HN 0.431 nan 8.250 nan 0.000 0.440 391 V N 1.845 121.779 119.914 0.033 0.000 2.392 391 V HA -0.305 3.815 4.120 0.000 0.000 0.249 391 V C 2.115 178.213 176.094 0.008 0.000 1.059 391 V CA 2.515 64.825 62.300 0.016 0.000 1.051 391 V CB -0.715 31.101 31.823 -0.012 0.000 0.658 391 V HN 0.995 nan 8.190 nan 0.000 0.455 392 A N -0.369 122.456 122.820 0.008 0.000 1.978 392 A HA -0.266 4.054 4.320 0.000 0.000 0.220 392 A C 1.996 179.593 177.584 0.022 0.000 1.170 392 A CA 1.949 53.990 52.037 0.007 0.000 0.636 392 A CB -0.540 18.464 19.000 0.006 0.000 0.810 392 A HN 0.575 nan 8.150 nan 0.000 0.448 393 D N 0.075 120.496 120.400 0.035 0.000 2.178 393 D HA -0.108 4.532 4.640 0.000 0.000 0.201 393 D C 1.872 178.211 176.300 0.065 0.000 0.980 393 D CA 0.998 55.024 54.000 0.044 0.000 0.842 393 D CB -0.231 40.596 40.800 0.046 0.000 0.948 393 D HN 0.490 nan 8.370 nan 0.000 0.472 394 L N 0.264 121.538 121.223 0.085 0.000 2.201 394 L HA -0.084 4.256 4.340 0.000 0.000 0.212 394 L C 2.406 179.377 176.870 0.168 0.000 1.105 394 L CA 0.539 55.473 54.840 0.157 0.000 0.775 394 L CB -0.183 41.989 42.059 0.188 0.000 0.913 394 L HN 0.024 nan 8.230 nan 0.000 0.440 395 L N -1.486 119.780 121.223 0.073 0.000 2.249 395 L HA 0.032 4.373 4.340 0.000 0.000 0.207 395 L C 1.641 178.545 176.870 0.057 0.000 1.090 395 L CA -0.138 54.735 54.840 0.055 0.000 0.802 395 L CB -0.286 41.769 42.059 -0.006 0.000 0.947 395 L HN 0.120 nan 8.230 nan 0.000 0.453 396 S N 0.581 116.307 115.700 0.044 0.000 2.559 396 S HA -0.070 4.400 4.470 0.000 0.000 0.282 396 S C 1.072 175.693 174.600 0.035 0.000 1.336 396 S CA -0.028 58.191 58.200 0.032 0.000 1.037 396 S CB 0.661 63.877 63.200 0.026 0.000 0.853 396 S HN 0.207 nan 8.310 nan 0.000 0.523 397 K N 1.555 121.968 120.400 0.023 0.000 2.525 397 K HA 0.051 4.372 4.320 0.000 0.000 0.192 397 K C 0.892 177.497 176.600 0.009 0.000 1.029 397 K CA 0.028 56.325 56.287 0.016 0.000 1.029 397 K CB -0.006 32.499 32.500 0.009 0.000 0.814 397 K HN 0.512 nan 8.250 nan 0.000 0.503 398 R N 1.772 122.278 120.500 0.011 0.000 2.504 398 R HA -0.052 4.288 4.340 0.000 0.000 0.291 398 R C 0.389 176.690 176.300 0.001 0.000 0.974 398 R CA 0.466 56.569 56.100 0.005 0.000 1.077 398 R CB 0.377 30.681 30.300 0.008 0.000 0.926 398 R HN 0.121 nan 8.270 nan 0.000 0.407 399 R N 1.566 122.062 120.500 -0.007 0.000 2.312 399 R HA 0.085 4.425 4.340 0.000 0.000 0.205 399 R C 0.070 176.361 176.300 -0.014 0.000 0.904 399 R CA -0.064 56.029 56.100 -0.013 0.000 1.052 399 R CB 0.511 30.798 30.300 -0.021 0.000 1.014 399 R HN 0.518 nan 8.270 nan 0.000 0.503 400 S N 1.530 117.224 115.700 -0.011 0.000 2.593 400 S HA -0.080 4.390 4.470 0.000 0.000 0.300 400 S C 1.144 175.733 174.600 -0.018 0.000 1.267 400 S CA 0.062 58.255 58.200 -0.012 0.000 1.065 400 S CB 0.940 64.136 63.200 -0.007 0.000 0.807 400 S HN 0.339 nan 8.310 nan 0.000 0.499 401 R N 2.360 122.848 120.500 -0.020 0.000 2.127 401 R HA -0.154 4.186 4.340 0.000 0.000 0.238 401 R C 2.382 178.654 176.300 -0.046 0.000 1.134 401 R CA 1.777 57.859 56.100 -0.030 0.000 0.975 401 R CB -0.452 29.834 30.300 -0.023 0.000 0.865 401 R HN 0.836 nan 8.270 nan 0.000 0.447 402 S N -0.570 115.111 115.700 -0.033 0.000 2.440 402 S HA -0.135 4.335 4.470 0.000 0.000 0.238 402 S C 1.825 176.393 174.600 -0.054 0.000 1.010 402 S CA 1.377 59.556 58.200 -0.036 0.000 0.972 402 S CB -0.213 62.980 63.200 -0.010 0.000 0.774 402 S HN 0.353 nan 8.310 nan 0.000 0.501 403 V N -2.690 117.198 119.914 -0.043 0.000 3.359 403 V HA 0.634 4.754 4.120 0.000 0.000 0.245 403 V C 2.388 178.457 176.094 -0.043 0.000 1.247 403 V CA 0.286 62.565 62.300 -0.036 0.000 1.145 403 V CB -0.679 31.145 31.823 0.001 0.000 0.906 403 V HN 0.405 nan 8.190 nan 0.000 0.464 404 A N 0.853 123.650 122.820 -0.038 0.000 1.969 404 A HA -0.048 4.273 4.320 0.000 0.000 0.218 404 A C 2.373 179.923 177.584 -0.057 0.000 1.169 404 A CA 1.595 53.613 52.037 -0.032 0.000 0.635 404 A CB -0.499 18.487 19.000 -0.024 0.000 0.810 404 A HN 0.431 nan 8.150 nan 0.000 0.445 405 R N -0.443 120.001 120.500 -0.094 0.000 2.062 405 R HA -0.081 4.259 4.340 0.000 0.000 0.231 405 R C -0.417 175.766 176.300 -0.196 0.000 1.136 405 R CA 1.780 57.804 56.100 -0.127 0.000 0.948 405 R CB -1.881 28.329 30.300 -0.150 0.000 0.845 405 R HN 0.354 nan 8.270 nan 0.000 0.430 406 P HA -0.126 nan 4.420 nan 0.000 0.216 406 P C 1.240 178.511 177.300 -0.048 0.000 1.150 406 P CA 1.204 64.072 63.100 -0.387 0.000 0.837 406 P CB -0.130 31.318 31.700 -0.420 0.000 0.786 407 R N -0.176 120.311 120.500 -0.022 0.000 2.070 407 R HA -0.101 4.239 4.340 0.000 0.000 0.233 407 R C 1.217 177.473 176.300 -0.074 0.000 1.137 407 R CA 1.246 57.365 56.100 0.031 0.000 0.945 407 R CB -0.412 29.913 30.300 0.041 0.000 0.845 407 R HN 0.297 nan 8.270 nan 0.000 0.430 413 L N 0.643 121.929 121.223 0.106 0.000 2.046 413 L HA -0.113 4.228 4.340 0.000 0.000 0.208 413 L C 3.035 179.952 176.870 0.077 0.000 1.077 413 L CA 1.507 56.395 54.840 0.080 0.000 0.747 413 L CB -0.468 41.614 42.059 0.039 0.000 0.896 413 L HN 0.555 nan 8.230 nan 0.000 0.432 414 A N 0.259 123.139 122.820 0.100 0.000 1.892 414 A HA -0.304 4.016 4.320 0.000 0.000 0.218 414 A C 2.292 179.951 177.584 0.125 0.000 1.188 414 A CA 2.316 54.441 52.037 0.145 0.000 0.631 414 A CB -0.457 18.660 19.000 0.195 0.000 0.822 414 A HN 0.246 nan 8.150 nan 0.000 0.447 415 K N -0.133 120.321 120.400 0.090 0.000 2.097 415 K HA -0.084 4.237 4.320 0.000 0.000 0.205 415 K C 1.748 178.393 176.600 0.075 0.000 1.050 415 K CA 1.648 57.984 56.287 0.082 0.000 0.938 415 K CB -0.098 32.438 32.500 0.060 0.000 0.718 415 K HN 0.492 nan 8.250 nan 0.000 0.442 416 E N -0.420 119.830 120.200 0.083 0.000 2.230 416 E HA -0.040 4.310 4.350 0.000 0.000 0.192 416 E C 1.429 178.053 176.600 0.040 0.000 0.987 416 E CA 0.545 56.992 56.400 0.079 0.000 0.841 416 E CB 0.119 29.902 29.700 0.139 0.000 0.783 416 E HN 0.176 nan 8.360 nan 0.000 0.481 417 L N 0.547 121.789 121.223 0.032 0.000 2.463 417 L HA 0.073 4.413 4.340 0.000 0.000 0.219 417 L C 1.354 178.239 176.870 0.024 0.000 1.088 417 L CA 0.745 55.592 54.840 0.011 0.000 0.849 417 L CB -0.233 41.824 42.059 -0.003 0.000 1.012 417 L HN 0.056 nan 8.230 nan 0.000 0.468 418 T N -4.951 109.634 114.554 0.051 0.000 2.883 418 T HA 0.312 4.662 4.350 0.000 0.000 0.284 418 T C 0.588 175.279 174.700 -0.015 0.000 1.041 418 T CA -0.657 61.461 62.100 0.030 0.000 1.007 418 T CB 1.271 70.225 68.868 0.145 0.000 1.220 418 T HN -0.037 nan 8.240 nan 0.000 0.552 419 N N 0.073 118.697 118.700 -0.127 0.000 2.235 419 N HA 0.070 4.810 4.740 0.000 0.000 0.209 419 N C -0.285 175.141 175.510 -0.139 0.000 1.122 419 N CA -0.130 52.847 53.050 -0.121 0.000 0.845 419 N CB -0.056 38.349 38.487 -0.137 0.000 1.004 419 N HN 0.569 nan 8.380 nan 0.000 0.499 420 H N 1.152 120.240 119.070 0.030 0.000 2.732 420 H HA 0.062 4.618 4.556 0.001 0.000 0.351 420 H C 1.008 176.356 175.328 0.032 0.000 1.090 420 H CA 0.086 56.154 56.048 0.035 0.000 1.431 420 H CB 1.026 30.820 29.762 0.054 0.000 1.447 420 H HN 0.144 nan 8.280 nan 0.000 0.582 421 S N 2.152 117.944 115.700 0.153 0.000 2.617 421 S HA 0.087 4.557 4.470 0.000 0.000 0.259 421 S C 1.747 176.402 174.600 0.091 0.000 1.301 421 S CA -0.789 57.459 58.200 0.081 0.000 0.984 421 S CB 0.623 63.846 63.200 0.039 0.000 0.954 421 S HN 0.574 nan 8.310 nan 0.000 0.572 422 L N 0.480 121.739 121.223 0.060 0.000 2.083 422 L HA 0.016 4.356 4.340 0.000 0.000 0.209 422 L C -0.749 176.187 176.870 0.111 0.000 1.083 422 L CA 1.043 55.941 54.840 0.096 0.000 0.752 422 L CB -1.696 40.449 42.059 0.143 0.000 0.899 422 L HN 0.510 nan 8.230 nan 0.000 0.433 423 P HA -0.146 nan 4.420 nan 0.000 0.217 423 P C 1.254 178.598 177.300 0.074 0.000 1.150 423 P CA 1.212 64.351 63.100 0.064 0.000 0.832 423 P CB 0.086 31.776 31.700 -0.016 0.000 0.787 424 E N -0.659 119.582 120.200 0.069 0.000 2.072 424 E HA -0.115 4.235 4.350 0.000 0.000 0.191 424 E C 1.984 178.612 176.600 0.047 0.000 0.985 424 E CA 0.880 57.312 56.400 0.053 0.000 0.801 424 E CB -0.520 29.233 29.700 0.088 0.000 0.750 424 E HN 0.259 nan 8.360 nan 0.000 0.452 425 I N 0.999 121.626 120.570 0.096 0.000 2.252 425 I HA -0.168 4.002 4.170 0.000 0.000 0.245 425 I C 2.577 178.834 176.117 0.233 0.000 1.102 425 I CA 1.091 62.488 61.300 0.162 0.000 1.385 425 I CB -0.641 37.440 38.000 0.135 0.000 1.064 425 I HN 0.159 nan 8.210 nan 0.000 0.414 426 G N 0.933 109.824 108.800 0.152 0.000 2.491 426 G HA2 -0.278 3.682 3.960 0.000 0.000 0.218 426 G HA3 -0.278 3.682 3.960 0.000 0.000 0.218 426 G C 1.247 176.242 174.900 0.158 0.000 1.180 426 G CA 1.178 46.367 45.100 0.147 0.000 0.774 426 G HN 0.289 nan 8.290 nan 0.000 0.562 427 D N 1.171 121.635 120.400 0.107 0.000 2.133 427 D HA -0.105 4.535 4.640 0.000 0.000 0.195 427 D C 2.751 179.085 176.300 0.057 0.000 0.997 427 D CA 1.381 55.421 54.000 0.067 0.000 0.840 427 D CB -0.596 40.226 40.800 0.036 0.000 0.947 427 D HN 0.332 nan 8.370 nan 0.000 0.452 428 A N -0.348 122.510 122.820 0.063 0.000 2.178 428 A HA -0.100 4.220 4.320 0.000 0.000 0.218 428 A C 0.729 178.225 177.584 -0.146 0.000 1.157 428 A CA 0.571 52.583 52.037 -0.043 0.000 0.689 428 A CB -0.477 18.480 19.000 -0.071 0.000 0.787 428 A HN 0.132 nan 8.150 nan 0.000 0.465 429 F N -0.256 119.689 119.950 -0.009 0.000 2.532 429 F HA 0.473 5.000 4.527 -0.000 0.000 0.313 429 F C 1.303 177.104 175.800 0.002 0.000 1.301 429 F CA 0.057 58.057 58.000 0.000 0.000 1.154 429 F CB 0.558 39.563 39.000 0.008 0.000 1.335 429 F HN 0.214 nan 8.300 nan 0.000 0.542 430 G N 0.099 108.948 108.800 0.081 0.000 2.147 430 G HA2 -0.040 3.920 3.960 0.000 0.000 0.244 430 G HA3 -0.040 3.920 3.960 0.000 0.000 0.244 430 G C 0.994 175.928 174.900 0.056 0.000 1.005 430 G CA 0.198 45.333 45.100 0.057 0.000 0.713 430 G HN 1.450 nan 8.290 nan 0.000 0.515 431 G N -1.301 107.536 108.800 0.061 0.000 2.225 431 G HA2 -0.250 3.710 3.960 0.000 0.000 0.264 431 G HA3 -0.250 3.710 3.960 0.000 0.000 0.264 431 G C 0.396 175.331 174.900 0.059 0.000 1.060 431 G CA 0.968 46.100 45.100 0.052 0.000 0.833 431 G HN 1.007 nan 8.290 nan 0.000 0.498 432 R N -0.338 120.211 120.500 0.081 0.000 2.615 432 R HA 0.406 4.747 4.340 0.000 0.000 0.270 432 R C 0.374 176.709 176.300 0.057 0.000 1.081 432 R CA -0.369 55.767 56.100 0.060 0.000 1.154 432 R CB 0.503 30.841 30.300 0.064 0.000 1.063 432 R HN 0.375 nan 8.270 nan 0.000 0.519 433 D N -0.273 120.144 120.400 0.027 0.000 2.382 433 D HA -0.043 4.597 4.640 0.000 0.000 0.240 433 D C 1.194 177.513 176.300 0.032 0.000 1.146 433 D CA 0.059 54.072 54.000 0.023 0.000 0.897 433 D CB 0.728 41.502 40.800 -0.043 0.000 1.197 433 D HN 0.590 nan 8.370 nan 0.000 0.432 434 H N -0.391 118.691 119.070 0.020 0.000 2.457 434 H HA -0.088 4.468 4.556 0.000 0.000 0.294 434 H C 1.643 176.983 175.328 0.019 0.000 1.064 434 H CA 1.665 57.726 56.048 0.021 0.000 1.330 434 H CB -0.457 29.319 29.762 0.024 0.000 1.395 434 H HN 0.373 nan 8.280 nan 0.000 0.541 435 T N -2.975 111.196 114.554 -0.639 0.000 2.915 435 T HA -0.119 4.231 4.350 0.000 0.000 0.269 435 T C 1.845 176.470 174.700 -0.124 0.000 1.071 435 T CA 1.301 63.160 62.100 -0.403 0.000 1.132 435 T CB -0.767 67.871 68.868 -0.382 0.000 0.878 435 T HN 0.424 nan 8.240 nan 0.000 0.479 436 T N 1.746 116.243 114.554 -0.095 0.000 2.821 436 T HA 0.009 4.359 4.350 0.000 0.000 0.267 436 T C 2.096 176.799 174.700 0.005 0.000 1.046 436 T CA 1.063 63.140 62.100 -0.039 0.000 1.139 436 T CB -0.447 68.391 68.868 -0.049 0.000 0.871 436 T HN 0.271 nan 8.240 nan 0.000 0.454 437 V N 1.523 121.434 119.914 -0.006 0.000 2.307 437 V HA -0.084 4.036 4.120 0.000 0.000 0.245 437 V C 2.386 178.485 176.094 0.009 0.000 1.045 437 V CA 1.169 63.459 62.300 -0.017 0.000 1.024 437 V CB -0.672 31.155 31.823 0.007 0.000 0.651 437 V HN 0.321 nan 8.190 nan 0.000 0.449 438 L N -0.092 121.152 121.223 0.035 0.000 2.042 438 L HA -0.240 4.101 4.340 0.000 0.000 0.210 438 L C 2.542 179.421 176.870 0.015 0.000 1.076 438 L CA 2.281 57.141 54.840 0.034 0.000 0.749 438 L CB -0.964 41.123 42.059 0.047 0.000 0.893 438 L HN 0.494 nan 8.230 nan 0.000 0.432 439 H N -0.427 118.613 119.070 -0.050 0.000 2.353 439 H HA -0.124 4.433 4.556 0.001 0.000 0.300 439 H C 1.951 177.247 175.328 -0.054 0.000 1.090 439 H CA 1.567 57.584 56.048 -0.052 0.000 1.327 439 H CB 0.120 29.848 29.762 -0.058 0.000 1.383 439 H HN 0.470 nan 8.280 nan 0.000 0.508 440 A N 0.741 123.588 122.820 0.045 0.000 1.883 440 A HA -0.211 4.109 4.320 0.000 0.000 0.217 440 A C 3.031 180.559 177.584 -0.094 0.000 1.186 440 A CA 1.673 53.697 52.037 -0.022 0.000 0.624 440 A CB -1.367 17.607 19.000 -0.043 0.000 0.822 440 A HN 0.634 nan 8.150 nan 0.000 0.444 441 C N -1.067 118.189 119.300 -0.073 0.000 2.398 441 C HA -0.141 4.319 4.460 0.000 0.000 0.276 441 C C 2.892 177.815 174.990 -0.112 0.000 1.222 441 C CA 1.321 60.300 59.018 -0.066 0.000 1.746 441 C CB -1.450 26.271 27.740 -0.031 0.000 2.039 441 C HN 0.620 nan 8.230 nan 0.000 0.470 442 R N 0.820 121.229 120.500 -0.151 0.000 2.075 442 R HA -0.132 4.209 4.340 0.000 0.000 0.232 442 R C 2.224 178.393 176.300 -0.219 0.000 1.126 442 R CA 1.468 57.461 56.100 -0.178 0.000 0.963 442 R CB -0.318 29.868 30.300 -0.191 0.000 0.858 442 R HN 0.381 nan 8.270 nan 0.000 0.435 443 K N 1.194 121.411 120.400 -0.305 0.000 2.057 443 K HA -0.094 4.227 4.320 0.000 0.000 0.207 443 K C 1.793 178.300 176.600 -0.155 0.000 1.049 443 K CA 1.368 57.505 56.287 -0.250 0.000 0.931 443 K CB -0.222 32.123 32.500 -0.259 0.000 0.714 443 K HN 0.005 nan 8.250 nan 0.000 0.440 444 I N 1.474 121.961 120.570 -0.138 0.000 2.286 444 I HA -0.193 3.977 4.170 0.000 0.000 0.248 444 I C 1.987 177.990 176.117 -0.190 0.000 1.115 444 I CA 1.388 62.612 61.300 -0.127 0.000 1.392 444 I CB -1.008 36.941 38.000 -0.084 0.000 1.065 444 I HN 0.360 nan 8.210 nan 0.000 0.418 445 E N 0.332 120.419 120.200 -0.189 0.000 2.038 445 E HA -0.293 4.057 4.350 0.000 0.000 0.195 445 E C 2.124 178.622 176.600 -0.170 0.000 1.000 445 E CA 1.419 57.698 56.400 -0.202 0.000 0.803 445 E CB -0.247 29.363 29.700 -0.149 0.000 0.750 445 E HN 0.500 nan 8.360 nan 0.000 0.448 446 Q N 0.931 120.647 119.800 -0.141 0.000 2.045 446 Q HA -0.224 4.116 4.340 0.000 0.000 0.206 446 Q C 2.342 178.276 176.000 -0.111 0.000 0.991 446 Q CA 1.416 57.150 55.803 -0.115 0.000 0.851 446 Q CB -0.182 28.491 28.738 -0.107 0.000 0.911 446 Q HN 0.311 nan 8.270 nan 0.000 0.418 447 L N 0.083 121.240 121.223 -0.110 0.000 2.079 447 L HA -0.189 4.152 4.340 0.000 0.000 0.210 447 L C 2.798 179.605 176.870 -0.104 0.000 1.081 447 L CA 1.265 56.050 54.840 -0.092 0.000 0.752 447 L CB -0.421 41.597 42.059 -0.070 0.000 0.896 447 L HN 0.243 nan 8.230 nan 0.000 0.433 448 R N -0.075 120.338 120.500 -0.145 0.000 2.159 448 R HA -0.163 4.178 4.340 0.000 0.000 0.237 448 R C 2.041 178.267 176.300 -0.123 0.000 1.131 448 R CA 1.230 57.235 56.100 -0.160 0.000 0.982 448 R CB 0.010 30.130 30.300 -0.299 0.000 0.868 448 R HN 0.476 nan 8.270 nan 0.000 0.453 449 E N -0.572 119.556 120.200 -0.120 0.000 2.250 449 E HA -0.101 4.250 4.350 0.000 0.000 0.192 449 E C 1.202 177.729 176.600 -0.122 0.000 0.986 449 E CA 0.677 57.016 56.400 -0.102 0.000 0.849 449 E CB 0.333 29.981 29.700 -0.086 0.000 0.797 449 E HN 0.455 nan 8.360 nan 0.000 0.482 450 E N 0.388 120.514 120.200 -0.124 0.000 2.415 450 E HA 0.049 4.399 4.350 0.000 0.000 0.197 450 E C 0.408 176.900 176.600 -0.181 0.000 1.007 450 E CA 0.005 56.324 56.400 -0.134 0.000 0.890 450 E CB 0.785 30.430 29.700 -0.092 0.000 0.891 450 E HN -0.119 nan 8.360 nan 0.000 0.496 451 S N -0.512 115.083 115.700 -0.174 0.000 2.733 451 S HA 0.197 4.667 4.470 0.000 0.000 0.294 451 S C 0.044 174.574 174.600 -0.118 0.000 1.149 451 S CA -0.624 57.482 58.200 -0.156 0.000 1.034 451 S CB 0.664 63.832 63.200 -0.052 0.000 1.015 451 S HN 0.126 nan 8.310 nan 0.000 0.486 452 H N 2.749 121.834 119.070 0.025 0.000 2.422 452 H HA -0.071 4.485 4.556 0.000 0.000 0.298 452 H C 1.115 176.476 175.328 0.055 0.000 1.098 452 H CA 1.966 58.035 56.048 0.034 0.000 1.315 452 H CB 0.254 30.034 29.762 0.030 0.000 1.382 452 H HN 0.570 nan 8.280 nan 0.000 0.523 453 D N 0.273 120.770 120.400 0.163 0.000 2.144 453 D HA -0.111 4.530 4.640 0.000 0.000 0.200 453 D C 2.057 178.453 176.300 0.161 0.000 0.978 453 D CA 0.665 54.756 54.000 0.151 0.000 0.833 453 D CB 0.017 40.896 40.800 0.131 0.000 0.961 453 D HN 0.309 nan 8.370 nan 0.000 0.470 454 I N 1.055 121.699 120.570 0.123 0.000 2.252 454 I HA -0.173 3.997 4.170 0.000 0.000 0.245 454 I C 2.299 178.496 176.117 0.134 0.000 1.102 454 I CA 0.822 62.200 61.300 0.130 0.000 1.385 454 I CB -0.897 37.136 38.000 0.056 0.000 1.064 454 I HN 0.034 nan 8.210 nan 0.000 0.414 455 K N 1.144 121.601 120.400 0.095 0.000 2.103 455 K HA -0.219 4.102 4.320 0.000 0.000 0.207 455 K C 2.013 178.718 176.600 0.176 0.000 1.048 455 K CA 1.584 57.935 56.287 0.108 0.000 0.930 455 K CB 0.039 32.596 32.500 0.096 0.000 0.716 455 K HN 0.300 nan 8.250 nan 0.000 0.444 456 E N 0.083 120.383 120.200 0.166 0.000 2.072 456 E HA -0.143 4.207 4.350 0.000 0.000 0.190 456 E C 1.535 178.226 176.600 0.152 0.000 0.982 456 E CA 1.134 57.625 56.400 0.152 0.000 0.803 456 E CB 0.134 29.920 29.700 0.144 0.000 0.755 456 E HN 0.350 nan 8.360 nan 0.000 0.453 457 D N 0.251 120.764 120.400 0.189 0.000 2.149 457 D HA -0.181 4.459 4.640 0.000 0.000 0.198 457 D C 1.634 177.947 176.300 0.020 0.000 0.990 457 D CA 0.731 54.803 54.000 0.121 0.000 0.839 457 D CB -0.338 40.633 40.800 0.285 0.000 0.948 457 D HN 0.124 nan 8.370 nan 0.000 0.460 458 F N 1.378 121.316 119.950 -0.020 0.000 2.069 458 F HA -0.220 4.307 4.527 -0.000 0.000 0.298 458 F C 2.643 178.408 175.800 -0.057 0.000 1.113 458 F CA 1.489 59.468 58.000 -0.035 0.000 1.214 458 F CB -0.460 38.539 39.000 -0.002 0.000 0.978 458 F HN -0.151 nan 8.300 nan 0.000 0.474 459 S N -0.062 115.694 115.700 0.094 0.000 2.348 459 S HA -0.230 4.241 4.470 0.000 0.000 0.221 459 S C 1.876 176.417 174.600 -0.099 0.000 1.033 459 S CA 1.859 60.049 58.200 -0.016 0.000 1.010 459 S CB -0.706 62.536 63.200 0.070 0.000 0.891 459 S HN 0.593 nan 8.310 nan 0.000 0.442 460 N N 0.629 119.283 118.700 -0.077 0.000 2.061 460 N HA -0.105 4.635 4.740 0.000 0.000 0.193 460 N C 1.816 177.190 175.510 -0.227 0.000 1.030 460 N CA 1.641 54.626 53.050 -0.108 0.000 0.856 460 N CB -0.309 38.150 38.487 -0.047 0.000 1.023 460 N HN 0.328 nan 8.380 nan 0.000 0.424 461 L N 0.862 121.861 121.223 -0.375 0.000 2.046 461 L HA -0.149 4.191 4.340 0.000 0.000 0.208 461 L C 2.211 178.920 176.870 -0.269 0.000 1.077 461 L CA 0.977 55.589 54.840 -0.381 0.000 0.747 461 L CB -0.385 41.426 42.059 -0.414 0.000 0.896 461 L HN 0.225 nan 8.230 nan 0.000 0.432 462 I N -0.518 119.863 120.570 -0.315 0.000 2.226 462 I HA -0.305 3.866 4.170 0.000 0.000 0.245 462 I C 2.793 178.810 176.117 -0.166 0.000 1.100 462 I CA 0.966 62.101 61.300 -0.276 0.000 1.374 462 I CB -0.247 37.526 38.000 -0.379 0.000 1.057 462 I HN 0.226 nan 8.210 nan 0.000 0.413 463 R N 0.932 121.347 120.500 -0.141 0.000 2.094 463 R HA -0.180 4.161 4.340 0.000 0.000 0.239 463 R C 2.206 178.462 176.300 -0.073 0.000 1.137 463 R CA 2.515 58.564 56.100 -0.086 0.000 0.943 463 R CB -0.837 29.425 30.300 -0.064 0.000 0.850 463 R HN 0.245 nan 8.270 nan 0.000 0.433 464 T N 0.979 115.482 114.554 -0.085 0.000 2.643 464 T HA -0.082 4.268 4.350 0.000 0.000 0.264 464 T C 1.764 176.429 174.700 -0.058 0.000 1.045 464 T CA 1.641 63.704 62.100 -0.062 0.000 1.155 464 T CB -0.266 68.563 68.868 -0.065 0.000 0.863 464 T HN 0.159 nan 8.240 nan 0.000 0.420 465 L N 1.703 122.880 121.223 -0.077 0.000 2.191 465 L HA -0.054 4.286 4.340 0.000 0.000 0.212 465 L C 2.387 179.228 176.870 -0.048 0.000 1.103 465 L CA 1.193 55.997 54.840 -0.059 0.000 0.769 465 L CB -0.571 41.446 42.059 -0.070 0.000 0.908 465 L HN 0.353 nan 8.230 nan 0.000 0.438 466 S N -2.602 113.064 115.700 -0.057 0.000 2.597 466 S HA 0.165 4.635 4.470 0.000 0.000 0.224 466 S C 0.822 175.402 174.600 -0.033 0.000 0.955 466 S CA -0.629 57.545 58.200 -0.044 0.000 0.933 466 S CB 0.103 63.272 63.200 -0.053 0.000 0.788 466 S HN 0.151 nan 8.310 nan 0.000 0.488 467 S N 0.000 115.682 115.700 -0.030 0.000 2.498 467 S HA 0.000 4.470 4.470 0.000 0.000 0.327 467 S CA 0.000 58.187 58.200 -0.022 0.000 1.107 467 S CB 0.000 63.188 63.200 -0.020 0.000 0.593 467 S HN 0.000 nan 8.310 nan 0.000 0.517