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 1qoh_1_S DATA FIRST_RESID 401 DATA SEQUENCE AXDcAKGKIE FSKYNEDNTF TVKVSGREYW TNRWNLQPLL QSAQLTGMTV DATA SEQUENCE TIISNTcSSG SGFAEVQFN 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 401 A HA 0.000 nan 4.320 nan 0.000 0.000 401 A C 0.000 177.529 177.584 -0.091 0.000 0.000 401 A CA 0.000 52.001 52.037 -0.059 0.000 0.000 401 A CB 0.000 18.973 19.000 -0.045 0.000 0.000 404 c N 0.999 119.479 118.600 -0.200 0.000 2.446 404 c HA 0.509 5.079 4.570 -0.001 0.000 0.277 404 c C 1.233 175.227 174.090 -0.160 0.000 1.275 404 c CA 0.858 57.074 56.329 -0.188 0.000 1.727 404 c CB -0.607 41.702 42.510 -0.335 0.000 2.010 404 c HN 0.682 nan 8.230 nan 0.000 0.486 405 A N -0.572 122.089 122.820 -0.266 0.000 2.606 405 A HA 0.728 5.047 4.320 -0.001 0.000 0.293 405 A C -1.006 176.461 177.584 -0.195 0.000 1.082 405 A CA -0.461 51.474 52.037 -0.170 0.000 0.685 405 A CB 1.129 20.063 19.000 -0.110 0.000 1.284 405 A HN 0.308 nan 8.150 nan 0.000 0.408 406 K N 0.789 121.112 120.400 -0.128 0.000 2.588 406 K HA 0.596 4.916 4.320 -0.001 0.000 0.250 406 K C -0.295 176.254 176.600 -0.086 0.000 0.972 406 K CA 0.321 56.534 56.287 -0.123 0.000 0.821 406 K CB 1.671 34.109 32.500 -0.104 0.000 1.249 406 K HN 2.080 nan 8.250 nan 0.000 0.442 407 G N 2.311 111.060 108.800 -0.086 0.000 2.344 407 G HA2 0.109 4.068 3.960 -0.001 0.000 0.282 407 G HA3 0.109 4.068 3.960 -0.001 0.000 0.282 407 G C -1.714 173.159 174.900 -0.045 0.000 1.281 407 G CA -0.910 44.158 45.100 -0.054 0.000 0.877 407 G HN 0.313 nan 8.290 nan 0.000 0.494 408 K N 0.085 120.471 120.400 -0.023 0.000 2.154 408 K HA 0.481 4.800 4.320 -0.001 0.000 0.264 408 K C 0.307 176.897 176.600 -0.016 0.000 1.008 408 K CA -0.491 55.794 56.287 -0.005 0.000 0.937 408 K CB 1.241 33.748 32.500 0.012 0.000 1.002 408 K HN 0.442 nan 8.250 nan 0.000 0.469 409 I N 2.203 122.775 120.570 0.004 0.000 2.452 409 I HA -0.045 4.125 4.170 -0.001 0.000 0.287 409 I C 1.829 177.944 176.117 -0.003 0.000 1.079 409 I CA 0.201 61.494 61.300 -0.013 0.000 1.387 409 I CB 0.559 38.586 38.000 0.044 0.000 1.404 409 I HN 0.673 nan 8.210 nan 0.000 0.522 410 E N 6.375 126.539 120.200 -0.061 0.000 2.046 410 E HA -0.103 4.247 4.350 -0.001 0.000 0.190 410 E C -0.322 176.354 176.600 0.127 0.000 0.982 410 E CA 1.058 57.459 56.400 0.001 0.000 0.800 410 E CB 0.408 30.074 29.700 -0.057 0.000 0.756 410 E HN 0.545 nan 8.360 nan 0.000 0.449 411 F N -1.533 118.434 119.950 0.028 0.000 2.741 411 F HA 0.493 5.020 4.527 -0.000 0.000 0.311 411 F C -1.176 174.627 175.800 0.005 0.000 1.149 411 F CA -1.188 56.827 58.000 0.023 0.000 0.930 411 F CB 0.859 39.865 39.000 0.011 0.000 1.312 411 F HN -0.169 nan 8.300 nan 0.000 0.450 412 S N 1.038 116.972 115.700 0.389 0.000 2.634 412 S HA 0.834 5.304 4.470 -0.001 0.000 0.296 412 S C -1.476 173.189 174.600 0.109 0.000 1.104 412 S CA -0.887 57.377 58.200 0.107 0.000 0.920 412 S CB 2.382 65.605 63.200 0.039 0.000 1.111 412 S HN 1.070 nan 8.310 nan 0.000 0.493 413 K N 0.672 120.928 120.400 -0.241 0.000 2.565 413 K HA 0.342 4.662 4.320 -0.001 0.000 0.251 413 K C -2.295 174.214 176.600 -0.152 0.000 0.956 413 K CA -0.624 55.621 56.287 -0.069 0.000 0.809 413 K CB 1.651 34.197 32.500 0.076 0.000 1.267 413 K HN 0.764 nan 8.250 nan 0.000 0.438 414 Y N 4.388 124.703 120.300 0.025 0.000 2.327 414 Y HA 0.346 4.896 4.550 -0.001 0.000 0.336 414 Y C -0.507 175.465 175.900 0.119 0.000 1.035 414 Y CA -0.214 58.014 58.100 0.214 0.000 1.165 414 Y CB 0.745 39.397 38.460 0.319 0.000 1.181 414 Y HN 0.560 nan 8.280 nan 0.000 0.494 415 N N 4.463 123.077 118.700 -0.143 0.000 2.482 415 N HA 0.050 4.790 4.740 -0.001 0.000 0.279 415 N C 0.712 176.186 175.510 -0.060 0.000 1.182 415 N CA -0.385 52.627 53.050 -0.064 0.000 0.969 415 N CB 1.252 39.679 38.487 -0.101 0.000 1.201 415 N HN 0.865 nan 8.380 nan 0.000 0.523 416 E N 0.271 120.484 120.200 0.020 0.000 2.204 416 E HA -0.203 4.147 4.350 -0.001 0.000 0.195 416 E C -0.114 176.491 176.600 0.008 0.000 0.990 416 E CA 1.224 57.657 56.400 0.054 0.000 0.821 416 E CB 0.092 29.813 29.700 0.035 0.000 0.750 416 E HN 0.556 nan 8.360 nan 0.000 0.477 417 D N -0.683 119.682 120.400 -0.059 0.000 2.319 417 D HA -0.048 4.591 4.640 -0.001 0.000 0.230 417 D C -0.031 176.225 176.300 -0.073 0.000 1.094 417 D CA -0.011 53.950 54.000 -0.064 0.000 0.856 417 D CB -0.070 40.668 40.800 -0.104 0.000 0.915 417 D HN 0.074 nan 8.370 nan 0.000 0.517 418 N N -0.576 118.039 118.700 -0.141 0.000 2.850 418 N HA -0.149 4.590 4.740 -0.001 0.000 0.249 418 N C -0.280 175.105 175.510 -0.208 0.000 1.060 418 N CA 1.358 54.272 53.050 -0.228 0.000 0.825 418 N CB -2.113 36.374 38.487 0.000 0.000 1.132 418 N HN 0.634 nan 8.380 nan 0.000 0.564 419 T N -2.456 112.005 114.554 -0.156 0.000 2.881 419 T HA 0.659 5.008 4.350 -0.001 0.000 0.278 419 T C -0.204 174.532 174.700 0.061 0.000 0.982 419 T CA -0.614 61.509 62.100 0.038 0.000 0.989 419 T CB 1.832 70.758 68.868 0.096 0.000 1.058 419 T HN 0.113 nan 8.240 nan 0.000 0.529 420 F N 0.425 120.412 119.950 0.061 0.000 2.518 420 F HA 0.546 5.072 4.527 -0.001 0.000 0.323 420 F C -0.409 175.545 175.800 0.256 0.000 1.129 420 F CA -0.483 57.584 58.000 0.111 0.000 0.920 420 F CB 2.110 41.190 39.000 0.133 0.000 1.160 420 F HN 0.741 nan 8.300 nan 0.000 0.440 421 T N 5.564 120.023 114.554 -0.159 0.000 2.855 421 T HA 0.682 5.032 4.350 -0.001 0.000 0.281 421 T C -0.899 173.718 174.700 -0.139 0.000 1.007 421 T CA -0.567 61.554 62.100 0.035 0.000 1.009 421 T CB 1.487 70.412 68.868 0.095 0.000 0.983 421 T HN 0.532 nan 8.240 nan 0.000 0.455 422 V N 0.424 120.341 119.914 0.006 0.000 2.876 422 V HA 0.744 4.863 4.120 -0.001 0.000 0.312 422 V C -0.774 175.168 176.094 -0.253 0.000 1.085 422 V CA -1.212 61.015 62.300 -0.121 0.000 0.945 422 V CB 2.033 33.871 31.823 0.026 0.000 1.017 422 V HN 0.798 nan 8.190 nan 0.000 0.428 423 K N 2.440 122.520 120.400 -0.533 0.000 2.339 423 K HA 0.775 5.095 4.320 -0.001 0.000 0.264 423 K C -1.686 174.749 176.600 -0.276 0.000 0.986 423 K CA -0.520 55.451 56.287 -0.527 0.000 0.866 423 K CB 1.812 33.684 32.500 -1.047 0.000 1.103 423 K HN 0.757 nan 8.250 nan 0.000 0.441 424 V N 2.906 122.752 119.914 -0.114 0.000 2.531 424 V HA 0.222 4.341 4.120 -0.001 0.000 0.301 424 V C -0.071 176.011 176.094 -0.020 0.000 1.034 424 V CA -0.847 61.411 62.300 -0.070 0.000 0.865 424 V CB 1.535 33.302 31.823 -0.094 0.000 0.995 424 V HN 0.978 nan 8.190 nan 0.000 0.424 425 S N 3.506 119.186 115.700 -0.034 0.000 3.682 425 S HA -0.184 4.286 4.470 -0.001 0.000 0.354 425 S C 1.451 176.042 174.600 -0.015 0.000 1.034 425 S CA 1.425 59.615 58.200 -0.018 0.000 1.084 425 S CB -1.323 61.872 63.200 -0.008 0.000 0.903 425 S HN 2.359 nan 8.310 nan 0.000 0.470 426 G N -0.115 108.665 108.800 -0.032 0.000 2.189 426 G HA2 -0.341 3.618 3.960 -0.001 0.000 0.267 426 G HA3 -0.341 3.618 3.960 -0.001 0.000 0.267 426 G C -0.031 174.832 174.900 -0.062 0.000 0.975 426 G CA 0.783 45.863 45.100 -0.033 0.000 0.644 426 G HN 0.750 nan 8.290 nan 0.000 0.537 427 R N 0.388 120.837 120.500 -0.084 0.000 2.711 427 R HA 0.565 4.905 4.340 -0.001 0.000 0.284 427 R C -0.471 175.631 176.300 -0.330 0.000 0.968 427 R CA -0.724 55.253 56.100 -0.204 0.000 0.924 427 R CB 1.455 31.624 30.300 -0.219 0.000 1.162 427 R HN 0.367 nan 8.270 nan 0.000 0.465 428 E N 1.918 121.863 120.200 -0.425 0.000 2.231 428 E HA 0.301 4.651 4.350 -0.001 0.000 0.277 428 E C -1.206 175.073 176.600 -0.534 0.000 0.999 428 E CA -0.439 55.758 56.400 -0.337 0.000 0.827 428 E CB 1.421 31.044 29.700 -0.128 0.000 1.101 428 E HN 0.374 nan 8.360 nan 0.000 0.393 429 Y N 1.580 121.890 120.300 0.016 0.000 2.492 429 Y HA 0.365 4.914 4.550 -0.001 0.000 0.346 429 Y C -0.495 175.611 175.900 0.345 0.000 0.997 429 Y CA -1.130 57.028 58.100 0.098 0.000 1.025 429 Y CB 1.274 39.646 38.460 -0.146 0.000 1.263 429 Y HN 0.517 nan 8.280 nan 0.000 0.454 430 W N 0.728 122.299 121.300 0.452 0.000 2.820 430 W HA 0.844 5.504 4.660 -0.000 0.000 0.350 430 W C -1.475 175.092 176.519 0.080 0.000 1.116 430 W CA -1.170 56.347 57.345 0.288 0.000 1.146 430 W CB 1.545 31.075 29.460 0.116 0.000 1.433 430 W HN 0.567 nan 8.180 nan 0.000 0.561 431 T N 0.647 115.244 114.554 0.073 0.000 2.900 431 T HA 0.246 4.595 4.350 -0.001 0.000 0.303 431 T C -0.156 174.610 174.700 0.110 0.000 1.142 431 T CA -0.508 61.380 62.100 -0.354 0.000 1.007 431 T CB 1.075 69.421 68.868 -0.871 0.000 1.156 431 T HN 0.511 nan 8.240 nan 0.000 0.490 432 N N 1.499 120.240 118.700 0.069 0.000 2.204 432 N HA 0.163 4.903 4.740 -0.001 0.000 0.219 432 N C -0.170 175.400 175.510 0.099 0.000 1.151 432 N CA -0.486 52.663 53.050 0.165 0.000 0.867 432 N CB 0.311 38.940 38.487 0.238 0.000 1.043 432 N HN 0.197 nan 8.380 nan 0.000 0.516 433 R N 1.836 122.326 120.500 -0.017 0.000 2.308 433 R HA 0.062 4.401 4.340 -0.001 0.000 0.325 433 R C 0.887 177.132 176.300 -0.092 0.000 1.161 433 R CA -0.518 55.535 56.100 -0.078 0.000 1.022 433 R CB -0.454 29.741 30.300 -0.174 0.000 1.091 433 R HN 0.484 nan 8.270 nan 0.000 0.497 434 W N 3.961 125.257 121.300 -0.007 0.000 2.341 434 W HA -0.235 4.425 4.660 -0.001 0.000 0.283 434 W C 0.066 176.567 176.519 -0.030 0.000 1.215 434 W CA 0.775 58.117 57.345 -0.006 0.000 1.211 434 W CB -0.863 28.609 29.460 0.020 0.000 1.131 434 W HN 0.348 nan 8.180 nan 0.000 0.552 435 N N 1.562 119.740 118.700 -0.871 0.000 2.223 435 N HA -0.132 4.608 4.740 -0.001 0.000 0.185 435 N C 1.949 177.275 175.510 -0.306 0.000 1.016 435 N CA 1.850 54.490 53.050 -0.683 0.000 0.863 435 N CB -0.963 37.141 38.487 -0.639 0.000 0.983 435 N HN 0.195 nan 8.380 nan 0.000 0.429 436 L N 0.543 121.635 121.223 -0.218 0.000 2.156 436 L HA -0.120 4.219 4.340 -0.001 0.000 0.208 436 L C 2.229 179.027 176.870 -0.121 0.000 1.095 436 L CA 0.882 55.671 54.840 -0.084 0.000 0.770 436 L CB -0.350 41.703 42.059 -0.010 0.000 0.914 436 L HN 0.259 nan 8.230 nan 0.000 0.439 437 Q N 0.211 119.859 119.800 -0.253 0.000 2.047 437 Q HA -0.241 4.099 4.340 -0.001 0.000 0.211 437 Q C -0.503 175.263 176.000 -0.389 0.000 1.005 437 Q CA 2.445 57.886 55.803 -0.603 0.000 0.866 437 Q CB -1.200 27.246 28.738 -0.487 0.000 0.938 437 Q HN 0.437 nan 8.270 nan 0.000 0.414 438 P HA -0.157 nan 4.420 nan 0.000 0.217 438 P C 1.248 178.497 177.300 -0.085 0.000 1.150 438 P CA 1.297 64.335 63.100 -0.103 0.000 0.832 438 P CB -0.078 31.584 31.700 -0.064 0.000 0.787 439 L N -1.067 120.094 121.223 -0.104 0.000 2.056 439 L HA -0.124 4.216 4.340 -0.001 0.000 0.207 439 L C 2.899 179.762 176.870 -0.012 0.000 1.078 439 L CA 1.209 55.957 54.840 -0.154 0.000 0.749 439 L CB -1.048 40.886 42.059 -0.209 0.000 0.901 439 L HN -0.102 nan 8.230 nan 0.000 0.433 440 L N -0.539 120.775 121.223 0.151 0.000 2.056 440 L HA -0.233 4.107 4.340 -0.001 0.000 0.207 440 L C 2.764 179.793 176.870 0.265 0.000 1.078 440 L CA 1.301 56.340 54.840 0.330 0.000 0.749 440 L CB -0.521 41.807 42.059 0.448 0.000 0.901 440 L HN 0.364 nan 8.230 nan 0.000 0.433 441 Q N -0.212 119.700 119.800 0.186 0.000 2.124 441 Q HA -0.202 4.138 4.340 -0.001 0.000 0.202 441 Q C 2.270 178.344 176.000 0.123 0.000 0.977 441 Q CA 1.986 57.908 55.803 0.199 0.000 0.850 441 Q CB 0.081 28.915 28.738 0.161 0.000 0.901 441 Q HN 0.430 nan 8.270 nan 0.000 0.429 442 S N 0.504 116.239 115.700 0.057 0.000 2.368 442 S HA -0.167 4.302 4.470 -0.001 0.000 0.225 442 S C 1.987 176.615 174.600 0.047 0.000 1.030 442 S CA 1.011 59.225 58.200 0.023 0.000 0.999 442 S CB -0.394 62.781 63.200 -0.043 0.000 0.844 442 S HN 0.589 nan 8.310 nan 0.000 0.459 443 A N 1.326 124.194 122.820 0.081 0.000 1.908 443 A HA -0.234 4.086 4.320 -0.001 0.000 0.218 443 A C 2.116 179.781 177.584 0.135 0.000 1.181 443 A CA 1.881 54.006 52.037 0.148 0.000 0.627 443 A CB -0.773 18.425 19.000 0.330 0.000 0.818 443 A HN 0.582 nan 8.150 nan 0.000 0.445 444 Q N -0.500 119.389 119.800 0.148 0.000 2.124 444 Q HA -0.106 4.234 4.340 -0.001 0.000 0.202 444 Q C 1.948 178.008 176.000 0.100 0.000 0.977 444 Q CA 1.347 57.228 55.803 0.130 0.000 0.850 444 Q CB -0.214 28.622 28.738 0.164 0.000 0.901 444 Q HN 0.696 nan 8.270 nan 0.000 0.429 445 L N 0.129 121.406 121.223 0.090 0.000 2.093 445 L HA -0.109 4.231 4.340 -0.001 0.000 0.208 445 L C 2.431 179.332 176.870 0.053 0.000 1.085 445 L CA 1.642 56.523 54.840 0.068 0.000 0.755 445 L CB -0.357 41.736 42.059 0.057 0.000 0.904 445 L HN 0.401 nan 8.230 nan 0.000 0.435 446 T N -3.747 110.837 114.554 0.050 0.000 3.107 446 T HA 0.218 4.568 4.350 -0.001 0.000 0.249 446 T C 1.282 176.008 174.700 0.044 0.000 1.096 446 T CA 0.317 62.441 62.100 0.039 0.000 1.012 446 T CB 0.329 69.214 68.868 0.029 0.000 0.977 446 T HN 0.424 nan 8.240 nan 0.000 0.527 447 G N 2.174 111.006 108.800 0.054 0.000 2.272 447 G HA2 -0.251 3.709 3.960 -0.001 0.000 0.280 447 G HA3 -0.251 3.709 3.960 -0.001 0.000 0.280 447 G C -0.011 174.920 174.900 0.051 0.000 1.067 447 G CA 0.265 45.395 45.100 0.050 0.000 0.902 447 G HN 0.605 nan 8.290 nan 0.000 0.500 448 M N 0.123 119.766 119.600 0.072 0.000 2.226 448 M HA 0.282 4.762 4.480 -0.001 0.000 0.324 448 M C 0.828 177.167 176.300 0.066 0.000 1.112 448 M CA 0.361 55.711 55.300 0.083 0.000 1.176 448 M CB 0.544 33.231 32.600 0.145 0.000 1.430 448 M HN 0.113 nan 8.290 nan 0.000 0.462 449 T N 2.508 117.088 114.554 0.044 0.000 2.749 449 T HA 0.442 4.792 4.350 -0.001 0.000 0.295 449 T C -0.275 174.409 174.700 -0.028 0.000 0.936 449 T CA -0.724 61.377 62.100 0.001 0.000 1.060 449 T CB 0.279 69.140 68.868 -0.011 0.000 0.904 449 T HN 0.521 nan 8.240 nan 0.000 0.500 450 V N 1.687 121.550 119.914 -0.085 0.000 2.769 450 V HA 0.837 4.957 4.120 -0.001 0.000 0.312 450 V C -0.147 175.800 176.094 -0.245 0.000 1.058 450 V CA -0.713 61.459 62.300 -0.214 0.000 0.952 450 V CB 1.991 33.659 31.823 -0.257 0.000 1.019 450 V HN 0.743 nan 8.190 nan 0.000 0.445 451 T N 5.916 120.280 114.554 -0.316 0.000 2.815 451 T HA 0.563 4.913 4.350 -0.001 0.000 0.289 451 T C -0.308 174.160 174.700 -0.387 0.000 1.000 451 T CA -0.222 61.703 62.100 -0.292 0.000 0.958 451 T CB 0.783 69.521 68.868 -0.217 0.000 0.944 451 T HN 0.588 nan 8.240 nan 0.000 0.442 452 I N 4.527 124.805 120.570 -0.485 0.000 2.416 452 I HA 0.342 4.511 4.170 -0.001 0.000 0.288 452 I C 0.214 176.048 176.117 -0.472 0.000 1.051 452 I CA -0.474 60.423 61.300 -0.672 0.000 1.375 452 I CB 0.364 37.684 38.000 -1.133 0.000 1.407 452 I HN 0.592 nan 8.210 nan 0.000 0.516 453 I N 5.415 125.793 120.570 -0.319 0.000 2.389 453 I HA 0.422 4.592 4.170 -0.001 0.000 0.288 453 I C 0.208 176.251 176.117 -0.123 0.000 0.999 453 I CA -0.080 61.105 61.300 -0.193 0.000 1.129 453 I CB 1.810 39.731 38.000 -0.132 0.000 1.288 453 I HN 0.597 nan 8.210 nan 0.000 0.444 454 S N 3.605 119.236 115.700 -0.115 0.000 2.672 454 S HA 0.371 4.841 4.470 -0.001 0.000 0.271 454 S C -0.011 174.563 174.600 -0.044 0.000 1.171 454 S CA -0.656 57.507 58.200 -0.062 0.000 0.817 454 S CB 1.583 64.754 63.200 -0.048 0.000 1.150 454 S HN 0.712 nan 8.310 nan 0.000 0.478 455 N N -0.182 118.504 118.700 -0.022 0.000 2.395 455 N HA 0.081 4.820 4.740 -0.001 0.000 0.175 455 N C -0.275 175.238 175.510 0.005 0.000 1.029 455 N CA 0.825 53.868 53.050 -0.011 0.000 0.897 455 N CB 0.283 38.766 38.487 -0.007 0.000 0.991 455 N HN 0.679 nan 8.380 nan 0.000 0.441 456 T N -1.977 112.589 114.554 0.020 0.000 2.791 456 T HA 0.359 4.709 4.350 -0.001 0.000 0.288 456 T C 0.231 174.984 174.700 0.089 0.000 0.999 456 T CA -0.808 61.320 62.100 0.047 0.000 0.952 456 T CB 1.219 70.121 68.868 0.055 0.000 0.938 456 T HN 0.024 nan 8.240 nan 0.000 0.444 457 c N 2.886 121.542 118.600 0.094 0.000 2.906 457 c HA 0.326 4.896 4.570 -0.001 0.000 0.274 457 c C 1.532 175.744 174.090 0.204 0.000 1.257 457 c CA -0.473 55.960 56.329 0.174 0.000 1.695 457 c CB -1.695 40.863 42.510 0.081 0.000 1.958 457 c HN 1.001 nan 8.230 nan 0.000 0.619 458 S N 0.654 116.415 115.700 0.102 0.000 2.565 458 S HA 0.280 4.750 4.470 -0.001 0.000 0.276 458 S C 0.107 174.654 174.600 -0.088 0.000 1.326 458 S CA -0.105 58.107 58.200 0.020 0.000 1.045 458 S CB 0.841 64.052 63.200 0.019 0.000 0.918 458 S HN 0.403 nan 8.310 nan 0.000 0.505 459 S N 1.953 117.544 115.700 -0.181 0.000 2.573 459 S HA 0.391 4.861 4.470 -0.001 0.000 0.297 459 S C 1.520 176.014 174.600 -0.176 0.000 1.280 459 S CA 0.809 58.812 58.200 -0.328 0.000 1.061 459 S CB -0.865 62.210 63.200 -0.209 0.000 0.812 459 S HN 2.262 nan 8.310 nan 0.000 0.500 460 G N 3.257 111.952 108.800 -0.175 0.000 2.176 460 G HA2 -0.206 3.753 3.960 -0.001 0.000 0.232 460 G HA3 -0.206 3.753 3.960 -0.001 0.000 0.232 460 G C 0.167 175.239 174.900 0.286 0.000 0.986 460 G CA 0.161 45.312 45.100 0.085 0.000 0.643 460 G HN 0.920 nan 8.290 nan 0.000 0.522 461 S N 0.105 115.886 115.700 0.135 0.000 2.632 461 S HA 0.654 5.124 4.470 -0.001 0.000 0.271 461 S C 0.915 175.416 174.600 -0.165 0.000 1.260 461 S CA 0.100 58.397 58.200 0.161 0.000 1.010 461 S CB 1.568 64.859 63.200 0.152 0.000 0.965 461 S HN 1.216 nan 8.310 nan 0.000 0.534 462 G N 0.402 108.890 108.800 -0.520 0.000 2.476 462 G HA2 0.632 4.591 3.960 -0.001 0.000 0.286 462 G HA3 0.632 4.591 3.960 -0.001 0.000 0.286 462 G C -0.870 173.767 174.900 -0.438 0.000 1.177 462 G CA -0.545 43.760 45.100 -1.327 0.000 0.870 462 G HN 0.587 nan 8.290 nan 0.000 0.528 463 F N -2.023 117.588 119.950 -0.564 0.000 2.668 463 F HA 0.731 5.257 4.527 -0.001 0.000 0.309 463 F C -0.047 175.606 175.800 -0.245 0.000 1.117 463 F CA -1.065 56.745 58.000 -0.316 0.000 0.951 463 F CB 1.823 40.654 39.000 -0.283 0.000 1.323 463 F HN 0.726 nan 8.300 nan 0.000 0.451 464 A N 0.994 123.686 122.820 -0.214 0.000 2.596 464 A HA 0.429 4.749 4.320 -0.001 0.000 0.276 464 A C -0.604 176.943 177.584 -0.062 0.000 0.962 464 A CA -0.034 51.847 52.037 -0.261 0.000 1.010 464 A CB -0.228 18.648 19.000 -0.206 0.000 1.220 464 A HN 0.793 nan 8.150 nan 0.000 0.549 465 E N -0.162 120.087 120.200 0.081 0.000 2.275 465 E HA 0.585 4.935 4.350 -0.001 0.000 0.270 465 E C -1.893 174.735 176.600 0.048 0.000 0.882 465 E CA -0.500 55.922 56.400 0.038 0.000 0.758 465 E CB 2.604 32.296 29.700 -0.014 0.000 1.195 465 E HN 0.383 nan 8.360 nan 0.000 0.419 466 V N 3.510 123.394 119.914 -0.050 0.000 3.000 466 V HA 0.396 4.516 4.120 -0.001 0.000 0.300 466 V C -1.871 173.988 176.094 -0.392 0.000 1.251 466 V CA -0.452 61.697 62.300 -0.252 0.000 0.972 466 V CB 2.037 33.694 31.823 -0.276 0.000 1.065 466 V HN 0.807 nan 8.190 nan 0.000 0.431 467 Q N 4.095 123.626 119.800 -0.449 0.000 2.312 467 Q HA 0.632 4.971 4.340 -0.001 0.000 0.263 467 Q C -1.971 173.729 176.000 -0.500 0.000 0.995 467 Q CA -0.614 54.981 55.803 -0.346 0.000 0.853 467 Q CB 1.770 30.405 28.738 -0.171 0.000 1.300 467 Q HN 0.710 nan 8.270 nan 0.000 0.448 468 F N 3.332 123.266 119.950 -0.026 0.000 2.388 468 F HA 0.468 4.994 4.527 -0.001 0.000 0.358 468 F C 0.219 176.006 175.800 -0.020 0.000 1.122 468 F CA -0.674 57.314 58.000 -0.020 0.000 1.056 468 F CB 1.030 40.023 39.000 -0.011 0.000 1.155 468 F HN 0.464 nan 8.300 nan 0.000 0.461 469 N N 0.000 118.763 118.700 0.104 0.000 1.763 469 N HA 0.000 4.740 4.740 -0.001 0.000 0.220 469 N CA 0.000 53.084 53.050 0.057 0.000 0.885 469 N CB 0.000 38.493 38.487 0.009 0.000 1.341 469 N HN 0.000 nan 8.380 nan 0.000 0.667