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 1fwe_1_B DATA FIRST_RESID 1 DATA SEQUENCE MIPGEYHVKP GQIALNTGRA TCRVVVENHG DRPIQVGSHY HFAEVNPALK DATA SEQUENCE FDRQQAAGYR LNIPAGTAVR FEPGQKREVE LVAFAGHRAV FGFRGEVMGP DATA SEQUENCE L 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.291 176.300 -0.015 0.000 1.140 1 M CA 0.000 55.291 55.300 -0.015 0.000 0.988 1 M CB 0.000 32.594 32.600 -0.010 0.000 1.302 2 I N 5.420 125.981 120.570 -0.015 0.000 2.500 2 I HA 0.365 4.535 4.170 -0.000 0.000 0.286 2 I C -2.263 173.845 176.117 -0.015 0.000 1.063 2 I CA -1.675 59.614 61.300 -0.019 0.000 1.062 2 I CB 2.599 40.583 38.000 -0.027 0.000 1.223 2 I HN 0.437 nan 8.210 nan 0.000 0.435 3 P HA 0.038 nan 4.420 nan 0.000 0.261 3 P C 0.832 178.127 177.300 -0.009 0.000 1.183 3 P CA 0.716 63.812 63.100 -0.007 0.000 0.761 3 P CB 0.488 32.182 31.700 -0.009 0.000 0.785 4 G N 2.002 110.809 108.800 0.013 0.000 2.233 4 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.270 4 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.270 4 G C 0.177 175.092 174.900 0.026 0.000 1.011 4 G CA 0.392 45.511 45.100 0.032 0.000 0.762 4 G HN 0.723 nan 8.290 nan 0.000 0.511 5 E N -0.243 119.968 120.200 0.019 0.000 2.398 5 E HA 0.412 4.762 4.350 -0.000 0.000 0.263 5 E C -0.005 176.706 176.600 0.185 0.000 1.046 5 E CA -0.669 55.737 56.400 0.009 0.000 0.908 5 E CB 0.711 30.413 29.700 0.002 0.000 0.963 5 E HN 0.488 nan 8.360 nan 0.000 0.431 6 Y N 0.373 120.698 120.300 0.042 0.000 2.374 6 Y HA 0.172 4.722 4.550 -0.000 0.000 0.322 6 Y C 0.461 176.435 175.900 0.123 0.000 1.275 6 Y CA -0.849 57.291 58.100 0.067 0.000 1.307 6 Y CB 1.276 39.766 38.460 0.050 0.000 1.282 6 Y HN 0.675 nan 8.280 nan 0.000 0.509 7 H N 1.188 120.358 119.070 0.167 0.000 2.429 7 H HA 0.321 4.877 4.556 -0.000 0.000 0.231 7 H C -1.706 173.652 175.328 0.050 0.000 1.416 7 H CA -0.536 55.562 56.048 0.085 0.000 1.443 7 H CB 0.359 30.153 29.762 0.053 0.000 1.591 7 H HN 0.367 nan 8.280 nan 0.000 0.507 8 V N 4.709 124.706 119.914 0.138 0.000 2.572 8 V HA -0.012 4.108 4.120 -0.000 0.000 0.291 8 V C 0.415 176.491 176.094 -0.031 0.000 1.039 8 V CA -0.125 62.186 62.300 0.018 0.000 1.055 8 V CB 0.645 32.510 31.823 0.070 0.000 0.969 8 V HN 0.631 nan 8.190 nan 0.000 0.482 9 K N 7.243 127.582 120.400 -0.100 0.000 2.270 9 K HA 0.479 4.799 4.320 -0.000 0.000 0.276 9 K C -2.221 174.360 176.600 -0.032 0.000 1.023 9 K CA -1.212 55.019 56.287 -0.095 0.000 0.955 9 K CB 0.323 32.753 32.500 -0.117 0.000 0.975 9 K HN 0.493 nan 8.250 nan 0.000 0.471 10 P HA 0.263 nan 4.420 nan 0.000 0.272 10 P C 0.118 177.415 177.300 -0.004 0.000 1.230 10 P CA 0.033 63.135 63.100 0.003 0.000 0.788 10 P CB 0.965 32.672 31.700 0.013 0.000 0.949 11 G N 0.691 109.491 108.800 0.001 0.000 2.293 11 G HA2 0.106 4.066 3.960 -0.000 0.000 0.282 11 G HA3 0.106 4.066 3.960 -0.000 0.000 0.282 11 G C -1.856 173.044 174.900 -0.001 0.000 1.299 11 G CA -0.695 44.404 45.100 -0.002 0.000 1.018 11 G HN 0.633 nan 8.290 nan 0.000 0.478 12 Q N -1.143 118.655 119.800 -0.003 0.000 2.544 12 Q HA 0.704 5.044 4.340 -0.000 0.000 0.291 12 Q C -1.121 174.877 176.000 -0.003 0.000 1.068 12 Q CA -1.059 54.743 55.803 -0.001 0.000 0.785 12 Q CB 2.623 31.361 28.738 -0.000 0.000 1.481 12 Q HN 0.493 nan 8.270 nan 0.000 0.430 13 I N 1.079 121.649 120.570 -0.001 0.000 2.436 13 I HA 0.492 4.662 4.170 -0.000 0.000 0.289 13 I C -0.543 175.574 176.117 0.001 0.000 1.010 13 I CA -0.621 60.678 61.300 -0.000 0.000 1.098 13 I CB 1.360 39.361 38.000 0.002 0.000 1.266 13 I HN 0.678 nan 8.210 nan 0.000 0.434 14 A N 7.845 130.665 122.820 0.000 0.000 2.320 14 A HA 0.694 5.014 4.320 -0.000 0.000 0.287 14 A C -0.216 177.370 177.584 0.004 0.000 1.181 14 A CA -0.390 51.648 52.037 0.001 0.000 0.831 14 A CB 0.351 19.350 19.000 -0.001 0.000 1.102 14 A HN 0.693 nan 8.150 nan 0.000 0.513 15 L N 1.888 123.114 121.223 0.005 0.000 2.343 15 L HA 0.331 4.671 4.340 -0.000 0.000 0.275 15 L C 0.442 177.316 176.870 0.007 0.000 1.056 15 L CA -0.671 54.175 54.840 0.011 0.000 0.804 15 L CB 0.631 42.699 42.059 0.014 0.000 1.203 15 L HN 0.949 nan 8.230 nan 0.000 0.440 16 N N -0.412 118.295 118.700 0.012 0.000 2.716 16 N HA -0.191 4.549 4.740 -0.000 0.000 0.250 16 N C -0.165 175.346 175.510 0.001 0.000 1.033 16 N CA 0.713 53.767 53.050 0.007 0.000 0.727 16 N CB -1.106 37.378 38.487 -0.004 0.000 0.950 16 N HN 0.875 nan 8.380 nan 0.000 0.541 17 T N -2.948 111.607 114.554 0.003 0.000 2.926 17 T HA 0.418 4.768 4.350 -0.000 0.000 0.307 17 T C 1.506 176.206 174.700 -0.000 0.000 1.059 17 T CA 0.102 62.202 62.100 0.000 0.000 1.122 17 T CB 1.648 70.517 68.868 0.001 0.000 0.972 17 T HN 0.802 nan 8.240 nan 0.000 0.545 18 G N 1.889 110.689 108.800 -0.001 0.000 2.143 18 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.248 18 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.248 18 G C 0.041 174.938 174.900 -0.004 0.000 0.991 18 G CA 0.144 45.243 45.100 -0.001 0.000 0.689 18 G HN 0.968 nan 8.290 nan 0.000 0.522 19 R N -0.204 120.293 120.500 -0.005 0.000 2.686 19 R HA 0.709 5.049 4.340 -0.000 0.000 0.286 19 R C 0.557 176.855 176.300 -0.003 0.000 0.969 19 R CA -0.223 55.870 56.100 -0.013 0.000 0.898 19 R CB 1.592 31.877 30.300 -0.024 0.000 1.183 19 R HN 0.620 nan 8.270 nan 0.000 0.456 20 A N 1.607 124.424 122.820 -0.005 0.000 2.565 20 A HA 0.238 4.558 4.320 -0.000 0.000 0.237 20 A C 0.166 177.821 177.584 0.119 0.000 1.053 20 A CA 0.431 52.496 52.037 0.047 0.000 0.755 20 A CB -0.079 18.949 19.000 0.046 0.000 0.980 20 A HN 0.746 nan 8.150 nan 0.000 0.506 21 T N -1.417 113.222 114.554 0.141 0.000 2.883 21 T HA 0.705 5.055 4.350 -0.000 0.000 0.296 21 T C -0.421 174.316 174.700 0.061 0.000 1.117 21 T CA -0.200 61.979 62.100 0.132 0.000 1.006 21 T CB 1.014 69.902 68.868 0.033 0.000 1.191 21 T HN 2.083 nan 8.240 nan 0.000 0.508 22 C N 0.301 119.563 119.300 -0.064 0.000 3.241 22 C HA 0.811 5.271 4.460 -0.000 0.000 0.348 22 C C -1.020 173.863 174.990 -0.180 0.000 1.180 22 C CA -1.099 57.823 59.018 -0.160 0.000 1.273 22 C CB 0.970 28.519 27.740 -0.319 0.000 1.620 22 C HN 1.191 nan 8.230 nan 0.000 0.510 23 R N 1.820 122.239 120.500 -0.136 0.000 2.474 23 R HA 0.863 5.203 4.340 -0.000 0.000 0.295 23 R C -1.175 175.055 176.300 -0.117 0.000 0.980 23 R CA -0.588 55.438 56.100 -0.123 0.000 0.934 23 R CB 2.041 32.294 30.300 -0.079 0.000 1.101 23 R HN 0.672 nan 8.270 nan 0.000 0.469 24 V N 2.676 122.518 119.914 -0.120 0.000 2.760 24 V HA 0.250 4.370 4.120 -0.000 0.000 0.309 24 V C -0.356 175.723 176.094 -0.025 0.000 1.077 24 V CA -0.943 61.315 62.300 -0.071 0.000 0.910 24 V CB 2.529 34.290 31.823 -0.103 0.000 1.008 24 V HN 0.455 nan 8.190 nan 0.000 0.424 25 V N 4.974 124.907 119.914 0.032 0.000 2.432 25 V HA 0.471 4.591 4.120 -0.000 0.000 0.275 25 V C -0.151 176.013 176.094 0.116 0.000 1.043 25 V CA -0.228 62.112 62.300 0.067 0.000 0.925 25 V CB 1.534 33.395 31.823 0.065 0.000 0.985 25 V HN 0.608 nan 8.190 nan 0.000 0.466 26 V N 4.665 124.659 119.914 0.133 0.000 2.604 26 V HA 0.544 4.664 4.120 -0.000 0.000 0.305 26 V C -0.301 175.888 176.094 0.159 0.000 1.043 26 V CA -0.677 61.701 62.300 0.130 0.000 0.888 26 V CB 1.972 33.779 31.823 -0.026 0.000 0.995 26 V HN 0.944 nan 8.190 nan 0.000 0.429 27 E N 3.076 123.369 120.200 0.156 0.000 2.234 27 E HA 0.355 4.705 4.350 -0.000 0.000 0.266 27 E C -1.033 175.696 176.600 0.214 0.000 0.877 27 E CA -0.765 55.755 56.400 0.200 0.000 0.758 27 E CB 1.528 31.388 29.700 0.267 0.000 1.170 27 E HN 0.679 nan 8.360 nan 0.000 0.415 28 N N 2.635 121.429 118.700 0.157 0.000 2.411 28 N HA 0.075 4.815 4.740 -0.000 0.000 0.259 28 N C -0.530 175.067 175.510 0.144 0.000 1.103 28 N CA 0.207 53.332 53.050 0.124 0.000 0.954 28 N CB 0.548 39.107 38.487 0.119 0.000 1.085 28 N HN 0.523 nan 8.380 nan 0.000 0.485 29 H N 0.763 119.831 119.070 -0.004 0.000 2.586 29 H HA 0.340 4.896 4.556 -0.000 0.000 0.273 29 H C 0.979 176.305 175.328 -0.002 0.000 0.997 29 H CA 0.039 56.086 56.048 -0.002 0.000 1.177 29 H CB 0.328 30.082 29.762 -0.013 0.000 1.471 29 H HN 0.552 nan 8.280 nan 0.000 0.538 30 G N 0.047 108.904 108.800 0.096 0.000 2.528 30 G HA2 0.114 4.073 3.960 -0.000 0.000 0.289 30 G HA3 0.114 4.073 3.960 -0.000 0.000 0.289 30 G C 0.341 175.262 174.900 0.036 0.000 1.192 30 G CA -0.312 44.821 45.100 0.054 0.000 0.921 30 G HN 0.359 nan 8.290 nan 0.000 0.512 31 D N -1.251 119.165 120.400 0.027 0.000 2.339 31 D HA 0.056 4.696 4.640 -0.000 0.000 0.217 31 D C 0.777 177.091 176.300 0.022 0.000 1.050 31 D CA 0.019 54.031 54.000 0.020 0.000 0.856 31 D CB 0.412 41.221 40.800 0.015 0.000 0.922 31 D HN 0.240 nan 8.370 nan 0.000 0.518 32 R N 0.617 121.133 120.500 0.028 0.000 2.795 32 R HA 0.468 4.808 4.340 -0.000 0.000 0.275 32 R C -2.611 173.714 176.300 0.041 0.000 0.981 32 R CA -1.887 54.231 56.100 0.029 0.000 0.917 32 R CB 2.174 32.488 30.300 0.024 0.000 1.202 32 R HN -0.039 nan 8.270 nan 0.000 0.469 33 P HA 0.123 nan 4.420 nan 0.000 0.269 33 P C -0.714 176.629 177.300 0.072 0.000 1.215 33 P CA 0.261 63.401 63.100 0.067 0.000 0.780 33 P CB 0.941 32.673 31.700 0.053 0.000 0.898 34 I N 1.219 121.859 120.570 0.116 0.000 2.534 34 I HA 0.310 4.480 4.170 -0.000 0.000 0.288 34 I C -0.130 176.103 176.117 0.194 0.000 1.077 34 I CA -0.611 60.754 61.300 0.108 0.000 1.051 34 I CB 2.521 40.557 38.000 0.060 0.000 1.234 34 I HN 0.314 nan 8.210 nan 0.000 0.425 35 Q N 5.230 125.106 119.800 0.127 0.000 2.321 35 Q HA 0.646 4.986 4.340 -0.000 0.000 0.270 35 Q C -1.822 174.244 176.000 0.109 0.000 1.032 35 Q CA -0.635 55.254 55.803 0.142 0.000 0.784 35 Q CB 2.537 31.324 28.738 0.082 0.000 1.264 35 Q HN 0.514 nan 8.270 nan 0.000 0.448 36 V N 2.705 122.727 119.914 0.181 0.000 2.513 36 V HA 0.685 4.805 4.120 -0.000 0.000 0.299 36 V C 0.584 176.783 176.094 0.175 0.000 1.035 36 V CA -0.621 61.766 62.300 0.145 0.000 0.889 36 V CB 1.529 33.517 31.823 0.276 0.000 0.988 36 V HN 0.870 nan 8.190 nan 0.000 0.440 37 G N 1.745 110.657 108.800 0.185 0.000 2.507 37 G HA2 0.388 4.348 3.960 -0.000 0.000 0.271 37 G HA3 0.388 4.348 3.960 -0.000 0.000 0.271 37 G C 1.138 176.206 174.900 0.281 0.000 1.189 37 G CA 0.311 45.547 45.100 0.228 0.000 0.859 37 G HN 0.979 nan 8.290 nan 0.000 0.542 38 S N 0.189 116.045 115.700 0.259 0.000 2.392 38 S HA -0.243 4.227 4.470 -0.000 0.000 0.232 38 S C 1.479 176.224 174.600 0.240 0.000 1.041 38 S CA 1.967 60.314 58.200 0.246 0.000 1.026 38 S CB -0.366 63.016 63.200 0.303 0.000 0.845 38 S HN 0.636 nan 8.310 nan 0.000 0.465 39 H N -0.998 118.240 119.070 0.281 0.000 2.592 39 H HA 0.414 4.970 4.556 -0.000 0.000 0.279 39 H C -0.480 175.159 175.328 0.517 0.000 1.089 39 H CA -0.819 55.454 56.048 0.376 0.000 1.150 39 H CB -0.258 29.694 29.762 0.316 0.000 1.575 39 H HN 0.557 nan 8.280 nan 0.000 0.547 40 Y N 1.514 122.077 120.300 0.438 0.000 2.359 40 Y HA 0.039 4.589 4.550 -0.000 0.000 0.330 40 Y C 0.724 176.776 175.900 0.254 0.000 1.143 40 Y CA -0.397 57.969 58.100 0.443 0.000 1.318 40 Y CB 0.325 39.005 38.460 0.367 0.000 1.234 40 Y HN 0.290 nan 8.280 nan 0.000 0.522 41 H N 7.369 126.066 119.070 -0.622 0.000 3.215 41 H HA -0.089 4.467 4.556 -0.000 0.000 0.253 41 H C 0.497 175.797 175.328 -0.047 0.000 1.102 41 H CA 0.079 55.836 56.048 -0.485 0.000 1.482 41 H CB 0.144 29.235 29.762 -1.119 0.000 1.542 41 H HN 0.950 nan 8.280 nan 0.000 0.498 42 F N 4.475 124.327 119.950 -0.163 0.000 2.154 42 F HA -0.246 4.281 4.527 -0.000 0.000 0.301 42 F C 2.377 178.132 175.800 -0.076 0.000 1.087 42 F CA 1.626 59.576 58.000 -0.083 0.000 1.274 42 F CB -0.354 38.551 39.000 -0.160 0.000 1.009 42 F HN 0.723 nan 8.300 nan 0.000 0.485 43 A N -0.805 121.809 122.820 -0.343 0.000 2.178 43 A HA -0.153 4.167 4.320 -0.000 0.000 0.218 43 A C 1.690 179.138 177.584 -0.226 0.000 1.157 43 A CA 1.594 53.488 52.037 -0.237 0.000 0.689 43 A CB -0.633 18.186 19.000 -0.302 0.000 0.787 43 A HN 0.553 nan 8.150 nan 0.000 0.465 44 E N -0.056 120.002 120.200 -0.237 0.000 2.569 44 E HA 0.190 4.540 4.350 -0.000 0.000 0.205 44 E C 0.188 176.940 176.600 0.254 0.000 1.006 44 E CA -0.189 56.230 56.400 0.033 0.000 0.985 44 E CB 0.514 30.286 29.700 0.120 0.000 1.060 44 E HN 0.552 nan 8.360 nan 0.000 0.460 45 V N -0.831 119.156 119.914 0.121 0.000 3.441 45 V HA 0.128 4.248 4.120 -0.000 0.000 0.300 45 V C 0.710 176.766 176.094 -0.062 0.000 1.091 45 V CA -1.164 61.114 62.300 -0.037 0.000 1.099 45 V CB 0.539 32.134 31.823 -0.381 0.000 1.138 45 V HN 0.098 nan 8.190 nan 0.000 0.471 46 N N 2.032 120.665 118.700 -0.111 0.000 2.217 46 N HA -0.006 4.734 4.740 -0.000 0.000 0.268 46 N C -1.631 173.829 175.510 -0.083 0.000 1.290 46 N CA -0.591 52.416 53.050 -0.073 0.000 0.831 46 N CB 0.861 39.300 38.487 -0.080 0.000 1.057 46 N HN 0.522 nan 8.380 nan 0.000 0.481 47 P HA -0.105 nan 4.420 nan 0.000 0.220 47 P C 0.554 177.789 177.300 -0.108 0.000 1.144 47 P CA 1.286 64.326 63.100 -0.099 0.000 0.800 47 P CB 0.126 31.785 31.700 -0.068 0.000 0.772 48 A N -1.214 121.563 122.820 -0.071 0.000 2.119 48 A HA -0.025 4.295 4.320 -0.000 0.000 0.217 48 A C 1.027 178.586 177.584 -0.041 0.000 1.153 48 A CA 0.474 52.486 52.037 -0.042 0.000 0.692 48 A CB -0.919 18.078 19.000 -0.004 0.000 0.799 48 A HN 0.144 nan 8.150 nan 0.000 0.458 49 L N 0.881 122.058 121.223 -0.077 0.000 2.278 49 L HA 0.201 4.541 4.340 -0.000 0.000 0.287 49 L C 0.359 177.215 176.870 -0.023 0.000 1.072 49 L CA -0.213 54.595 54.840 -0.053 0.000 0.819 49 L CB 0.905 42.883 42.059 -0.135 0.000 1.176 49 L HN 0.187 nan 8.230 nan 0.000 0.435 50 K N 5.577 125.969 120.400 -0.012 0.000 2.234 50 K HA 0.564 4.884 4.320 -0.000 0.000 0.277 50 K C -0.995 175.665 176.600 0.100 0.000 1.038 50 K CA -0.314 55.898 56.287 -0.124 0.000 0.888 50 K CB 0.689 32.984 32.500 -0.341 0.000 1.091 50 K HN 0.442 nan 8.250 nan 0.000 0.467 51 F N -0.114 119.767 119.950 -0.115 0.000 3.122 51 F HA 0.228 4.755 4.527 -0.000 0.000 0.325 51 F C -1.287 174.473 175.800 -0.066 0.000 1.162 51 F CA -1.400 56.563 58.000 -0.062 0.000 0.876 51 F CB 0.560 39.548 39.000 -0.019 0.000 1.429 51 F HN 0.243 nan 8.300 nan 0.000 0.484 52 D N 1.525 122.031 120.400 0.177 0.000 2.435 52 D HA 0.230 4.870 4.640 -0.000 0.000 0.230 52 D C 1.044 177.377 176.300 0.056 0.000 1.215 52 D CA -0.113 53.907 54.000 0.034 0.000 0.947 52 D CB 0.626 41.469 40.800 0.071 0.000 1.048 52 D HN 0.487 nan 8.370 nan 0.000 0.512 53 R N 2.651 122.978 120.500 -0.288 0.000 2.120 53 R HA -0.166 4.174 4.340 -0.000 0.000 0.234 53 R C 1.786 178.076 176.300 -0.017 0.000 1.123 53 R CA 0.668 56.628 56.100 -0.233 0.000 0.975 53 R CB -0.477 29.592 30.300 -0.384 0.000 0.866 53 R HN 0.578 nan 8.270 nan 0.000 0.446 54 Q N 0.845 120.627 119.800 -0.030 0.000 2.124 54 Q HA -0.227 4.113 4.340 -0.000 0.000 0.202 54 Q C 2.078 178.100 176.000 0.036 0.000 0.977 54 Q CA 1.753 57.560 55.803 0.006 0.000 0.850 54 Q CB 0.098 28.829 28.738 -0.010 0.000 0.901 54 Q HN 0.212 nan 8.270 nan 0.000 0.429 55 Q N -0.141 119.676 119.800 0.029 0.000 2.172 55 Q HA -0.016 4.324 4.340 -0.000 0.000 0.200 55 Q C 1.351 177.305 176.000 -0.077 0.000 0.964 55 Q CA 1.536 57.326 55.803 -0.022 0.000 0.855 55 Q CB -0.249 28.462 28.738 -0.045 0.000 0.918 55 Q HN 0.375 nan 8.270 nan 0.000 0.444 56 A N -0.109 122.740 122.820 0.048 0.000 2.252 56 A HA 0.496 4.816 4.320 -0.000 0.000 0.207 56 A C 0.810 178.513 177.584 0.198 0.000 1.194 56 A CA 0.418 52.501 52.037 0.076 0.000 0.809 56 A CB -0.785 18.410 19.000 0.326 0.000 0.814 56 A HN 0.422 nan 8.150 nan 0.000 0.482 57 A N -0.464 122.492 122.820 0.227 0.000 2.491 57 A HA 0.454 4.774 4.320 -0.000 0.000 0.261 57 A C 1.536 179.370 177.584 0.417 0.000 1.101 57 A CA 0.504 52.735 52.037 0.322 0.000 0.772 57 A CB -0.774 18.358 19.000 0.219 0.000 1.043 57 A HN 1.912 nan 8.150 nan 0.000 0.501 58 G N 1.063 110.138 108.800 0.459 0.000 2.143 58 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.248 58 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.248 58 G C -0.163 174.579 174.900 -0.262 0.000 0.991 58 G CA 0.795 45.980 45.100 0.142 0.000 0.689 58 G HN 0.824 nan 8.290 nan 0.000 0.522 59 Y N -0.379 119.755 120.300 -0.278 0.000 2.562 59 Y HA 0.783 5.333 4.550 -0.000 0.000 0.343 59 Y C 0.766 176.295 175.900 -0.619 0.000 1.025 59 Y CA -0.804 57.025 58.100 -0.453 0.000 1.082 59 Y CB 1.640 39.968 38.460 -0.219 0.000 1.264 59 Y HN 0.448 nan 8.280 nan 0.000 0.478 60 R N 0.439 120.698 120.500 -0.402 0.000 2.817 60 R HA 0.661 5.001 4.340 -0.000 0.000 0.268 60 R C -1.924 174.247 176.300 -0.216 0.000 1.027 60 R CA -1.091 54.843 56.100 -0.276 0.000 0.928 60 R CB 1.040 31.159 30.300 -0.301 0.000 1.228 60 R HN 0.574 nan 8.270 nan 0.000 0.469 61 L N 1.772 122.891 121.223 -0.175 0.000 2.499 61 L HA 0.074 4.414 4.340 -0.000 0.000 0.273 61 L C 0.475 177.256 176.870 -0.147 0.000 1.195 61 L CA -0.201 54.514 54.840 -0.208 0.000 0.882 61 L CB 0.269 42.253 42.059 -0.125 0.000 1.133 61 L HN 0.638 nan 8.230 nan 0.000 0.483 62 N N 5.942 124.559 118.700 -0.139 0.000 3.178 62 N HA 0.204 4.944 4.740 -0.000 0.000 0.300 62 N C -0.770 174.702 175.510 -0.063 0.000 1.242 62 N CA -0.096 52.899 53.050 -0.091 0.000 1.192 62 N CB -0.305 38.136 38.487 -0.076 0.000 1.463 62 N HN 0.506 nan 8.380 nan 0.000 0.539 63 I N -2.308 118.235 120.570 -0.044 0.000 3.042 63 I HA 0.688 4.858 4.170 -0.000 0.000 0.310 63 I C -2.483 173.650 176.117 0.026 0.000 1.117 63 I CA -2.572 58.721 61.300 -0.012 0.000 1.003 63 I CB 2.026 40.021 38.000 -0.008 0.000 1.228 63 I HN -0.091 nan 8.210 nan 0.000 0.443 64 P HA 0.044 nan 4.420 nan 0.000 0.265 64 P C -0.121 177.244 177.300 0.108 0.000 1.193 64 P CA 0.055 63.193 63.100 0.063 0.000 0.765 64 P CB 0.510 32.236 31.700 0.044 0.000 0.823 65 A N 2.901 125.813 122.820 0.153 0.000 2.584 65 A HA 0.343 4.662 4.320 -0.000 0.000 0.239 65 A C 1.619 179.280 177.584 0.129 0.000 1.043 65 A CA 0.875 53.039 52.037 0.212 0.000 0.756 65 A CB -1.348 17.754 19.000 0.170 0.000 0.963 65 A HN 0.948 nan 8.150 nan 0.000 0.511 66 G N 1.562 110.448 108.800 0.144 0.000 2.225 66 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.254 66 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.254 66 G C 0.678 175.636 174.900 0.097 0.000 0.988 66 G CA 1.293 46.453 45.100 0.100 0.000 0.625 66 G HN 2.119 nan 8.290 nan 0.000 0.527 67 T N -1.637 112.976 114.554 0.100 0.000 2.849 67 T HA 0.904 5.254 4.350 -0.000 0.000 0.276 67 T C 0.217 174.968 174.700 0.085 0.000 0.971 67 T CA 0.621 62.765 62.100 0.073 0.000 0.949 67 T CB 2.200 71.099 68.868 0.051 0.000 1.093 67 T HN 1.910 nan 8.240 nan 0.000 0.545 68 A N -0.130 122.725 122.820 0.060 0.000 2.593 68 A HA 0.730 5.050 4.320 -0.000 0.000 0.290 68 A C -1.220 176.378 177.584 0.024 0.000 1.126 68 A CA -0.853 51.224 52.037 0.067 0.000 0.695 68 A CB 1.586 20.633 19.000 0.077 0.000 1.290 68 A HN 0.865 nan 8.150 nan 0.000 0.414 69 V N 0.996 120.930 119.914 0.032 0.000 2.540 69 V HA 0.643 4.763 4.120 -0.000 0.000 0.302 69 V C 0.107 176.148 176.094 -0.089 0.000 1.035 69 V CA -0.589 61.663 62.300 -0.080 0.000 0.873 69 V CB 1.625 33.389 31.823 -0.099 0.000 0.992 69 V HN 0.979 nan 8.190 nan 0.000 0.428 70 R N 3.476 123.836 120.500 -0.233 0.000 2.664 70 R HA 0.693 5.033 4.340 -0.000 0.000 0.286 70 R C -1.915 174.153 176.300 -0.387 0.000 0.967 70 R CA -0.460 55.561 56.100 -0.133 0.000 0.933 70 R CB 1.420 31.686 30.300 -0.058 0.000 1.146 70 R HN 0.526 nan 8.270 nan 0.000 0.468 71 F N 2.435 122.398 119.950 0.021 0.000 2.553 71 F HA 0.314 4.841 4.527 -0.000 0.000 0.335 71 F C 0.118 175.928 175.800 0.017 0.000 1.148 71 F CA -0.920 57.094 58.000 0.023 0.000 0.963 71 F CB 1.730 40.752 39.000 0.037 0.000 1.217 71 F HN 0.351 nan 8.300 nan 0.000 0.441 72 E N 3.037 123.315 120.200 0.130 0.000 2.369 72 E HA 0.237 4.587 4.350 -0.000 0.000 0.255 72 E C -2.418 174.240 176.600 0.096 0.000 1.172 72 E CA -1.936 54.515 56.400 0.085 0.000 0.932 72 E CB 0.331 30.055 29.700 0.040 0.000 1.040 72 E HN 0.200 nan 8.360 nan 0.000 0.454 73 P HA 0.028 nan 4.420 nan 0.000 0.264 73 P C 0.567 177.883 177.300 0.027 0.000 1.193 73 P CA 1.104 64.231 63.100 0.045 0.000 0.763 73 P CB 0.375 32.091 31.700 0.027 0.000 0.810 74 G N 1.646 110.451 108.800 0.008 0.000 2.205 74 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.261 74 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.261 74 G C 0.302 175.207 174.900 0.008 0.000 0.980 74 G CA -0.156 44.924 45.100 -0.034 0.000 0.632 74 G HN 0.629 nan 8.290 nan 0.000 0.533 75 Q N 0.526 120.369 119.800 0.073 0.000 2.332 75 Q HA 0.516 4.856 4.340 -0.000 0.000 0.263 75 Q C 0.042 176.147 176.000 0.174 0.000 0.979 75 Q CA 0.091 55.961 55.803 0.112 0.000 0.885 75 Q CB 0.435 29.253 28.738 0.133 0.000 1.218 75 Q HN 0.403 nan 8.270 nan 0.000 0.405 76 K N 3.163 123.647 120.400 0.139 0.000 2.397 76 K HA 0.527 4.847 4.320 -0.000 0.000 0.253 76 K C -1.432 175.253 176.600 0.143 0.000 0.932 76 K CA -0.672 55.710 56.287 0.158 0.000 0.795 76 K CB 1.183 33.741 32.500 0.097 0.000 1.159 76 K HN 0.794 nan 8.250 nan 0.000 0.424 77 R N 0.966 121.579 120.500 0.188 0.000 2.728 77 R HA 0.301 4.641 4.340 -0.000 0.000 0.274 77 R C -1.656 174.715 176.300 0.119 0.000 1.030 77 R CA -1.116 55.055 56.100 0.117 0.000 0.876 77 R CB 1.182 31.514 30.300 0.053 0.000 1.259 77 R HN 0.507 nan 8.270 nan 0.000 0.468 78 E N 1.650 121.878 120.200 0.048 0.000 2.151 78 E HA 0.441 4.791 4.350 -0.000 0.000 0.275 78 E C -0.822 175.766 176.600 -0.021 0.000 0.936 78 E CA -0.994 55.416 56.400 0.017 0.000 0.777 78 E CB 1.918 31.616 29.700 -0.004 0.000 1.108 78 E HN 0.508 nan 8.360 nan 0.000 0.401 79 V N 0.931 120.810 119.914 -0.058 0.000 2.919 79 V HA 0.602 4.722 4.120 -0.000 0.000 0.316 79 V C -0.491 175.495 176.094 -0.180 0.000 1.077 79 V CA -0.924 61.299 62.300 -0.128 0.000 0.977 79 V CB 1.739 33.450 31.823 -0.188 0.000 1.039 79 V HN 0.800 nan 8.190 nan 0.000 0.441 80 E N 1.649 121.740 120.200 -0.181 0.000 2.171 80 E HA 0.601 4.951 4.350 -0.000 0.000 0.271 80 E C -1.750 174.723 176.600 -0.213 0.000 0.916 80 E CA -0.783 55.517 56.400 -0.168 0.000 0.774 80 E CB 1.717 31.353 29.700 -0.106 0.000 1.128 80 E HN 0.645 nan 8.360 nan 0.000 0.403 81 L N 3.740 124.836 121.223 -0.211 0.000 2.334 81 L HA 0.545 4.885 4.340 -0.000 0.000 0.272 81 L C -0.615 176.280 176.870 0.041 0.000 1.020 81 L CA -0.931 53.810 54.840 -0.166 0.000 0.812 81 L CB 1.618 43.524 42.059 -0.256 0.000 1.264 81 L HN 0.440 nan 8.230 nan 0.000 0.439 82 V N 1.542 121.494 119.914 0.065 0.000 2.656 82 V HA 0.855 4.975 4.120 -0.000 0.000 0.307 82 V C -0.164 175.854 176.094 -0.127 0.000 1.051 82 V CA -0.716 61.605 62.300 0.035 0.000 0.893 82 V CB 1.913 33.705 31.823 -0.051 0.000 0.999 82 V HN 0.946 nan 8.190 nan 0.000 0.426 83 A N 5.487 128.074 122.820 -0.387 0.000 2.407 83 A HA 0.606 4.926 4.320 -0.000 0.000 0.248 83 A C -0.331 177.070 177.584 -0.306 0.000 1.082 83 A CA -0.093 51.490 52.037 -0.757 0.000 0.785 83 A CB -0.014 18.494 19.000 -0.821 0.000 1.020 83 A HN 0.673 nan 8.150 nan 0.000 0.489 84 F N 0.379 120.177 119.950 -0.253 0.000 2.496 84 F HA 0.425 4.952 4.527 -0.000 0.000 0.344 84 F C 1.013 176.744 175.800 -0.115 0.000 1.155 84 F CA 0.538 58.460 58.000 -0.130 0.000 1.302 84 F CB 0.740 39.681 39.000 -0.098 0.000 1.159 84 F HN 0.769 nan 8.300 nan 0.000 0.595 85 A N 1.239 124.149 122.820 0.151 0.000 3.981 85 A HA 0.843 5.163 4.320 -0.000 0.000 0.153 85 A C 0.949 178.530 177.584 -0.004 0.000 1.090 85 A CA -0.060 52.003 52.037 0.043 0.000 0.990 85 A CB -0.354 18.661 19.000 0.024 0.000 1.553 85 A HN 1.394 nan 8.150 nan 0.000 0.696 86 G N -0.794 107.972 108.800 -0.058 0.000 2.591 86 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.298 86 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.298 86 G C 0.504 175.308 174.900 -0.159 0.000 1.195 86 G CA 1.180 46.176 45.100 -0.173 0.000 0.989 86 G HN 1.127 nan 8.290 nan 0.000 0.551 87 H N 1.537 120.607 119.070 -0.000 0.000 2.539 87 H HA 0.346 4.902 4.556 -0.000 0.000 0.269 87 H C 1.188 176.516 175.328 -0.000 0.000 0.980 87 H CA 0.183 56.235 56.048 0.007 0.000 1.152 87 H CB 0.169 29.944 29.762 0.021 0.000 1.407 87 H HN 0.514 nan 8.280 nan 0.000 0.564 88 R N 0.264 120.807 120.500 0.073 0.000 3.205 88 R HA -0.150 4.190 4.340 -0.000 0.000 0.249 88 R C -0.986 175.326 176.300 0.020 0.000 0.937 88 R CA 0.323 56.450 56.100 0.044 0.000 0.641 88 R CB -1.590 28.739 30.300 0.048 0.000 1.114 88 R HN 0.336 nan 8.270 nan 0.000 0.451 89 A N 0.484 123.306 122.820 0.003 0.000 2.335 89 A HA 0.599 4.919 4.320 -0.000 0.000 0.304 89 A C -0.054 177.453 177.584 -0.128 0.000 1.118 89 A CA -0.549 51.465 52.037 -0.039 0.000 0.757 89 A CB 1.596 20.682 19.000 0.143 0.000 1.188 89 A HN 0.078 nan 8.150 nan 0.000 0.460 90 V N 3.003 122.739 119.914 -0.296 0.000 2.370 90 V HA 0.523 4.643 4.120 -0.000 0.000 0.279 90 V C -0.931 174.952 176.094 -0.351 0.000 1.029 90 V CA -0.033 62.122 62.300 -0.242 0.000 0.870 90 V CB 0.334 31.949 31.823 -0.346 0.000 0.984 90 V HN 0.712 nan 8.190 nan 0.000 0.451 91 F N 2.948 122.947 119.950 0.081 0.000 2.529 91 F HA 0.844 5.371 4.527 -0.000 0.000 0.320 91 F C 0.767 176.514 175.800 -0.089 0.000 1.118 91 F CA 0.546 58.557 58.000 0.017 0.000 0.915 91 F CB 2.218 41.196 39.000 -0.037 0.000 1.161 91 F HN 0.840 nan 8.300 nan 0.000 0.445 92 G N 2.066 110.923 108.800 0.094 0.000 2.443 92 G HA2 -0.077 3.883 3.960 -0.000 0.000 0.209 92 G HA3 -0.077 3.883 3.960 -0.000 0.000 0.209 92 G C -0.099 174.757 174.900 -0.074 0.000 1.176 92 G CA -0.257 44.741 45.100 -0.169 0.000 1.074 92 G HN 0.848 nan 8.290 nan 0.000 0.577 93 F N -1.129 118.835 119.950 0.023 0.000 2.192 93 F HA -0.292 4.235 4.527 -0.000 0.000 0.317 93 F C 2.239 178.100 175.800 0.101 0.000 1.454 93 F CA 2.103 60.116 58.000 0.021 0.000 0.932 93 F CB -0.970 37.961 39.000 -0.115 0.000 4.108 93 F HN 0.552 nan 8.300 nan 0.000 0.138 94 R N 1.655 122.361 120.500 0.343 0.000 2.320 94 R HA 0.340 4.680 4.340 -0.000 0.000 0.211 94 R C 1.177 177.567 176.300 0.150 0.000 0.931 94 R CA 0.635 56.860 56.100 0.209 0.000 1.071 94 R CB -0.131 30.278 30.300 0.182 0.000 1.025 94 R HN 0.906 nan 8.270 nan 0.000 0.495 95 G N 1.610 110.509 108.800 0.164 0.000 2.198 95 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.260 95 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.260 95 G C 0.452 175.407 174.900 0.091 0.000 1.025 95 G CA 0.498 45.667 45.100 0.115 0.000 0.769 95 G HN 0.465 nan 8.290 nan 0.000 0.507 96 E N -1.359 118.907 120.200 0.109 0.000 2.250 96 E HA 0.174 4.524 4.350 -0.000 0.000 0.192 96 E C 2.443 179.071 176.600 0.046 0.000 0.986 96 E CA 0.975 57.421 56.400 0.076 0.000 0.849 96 E CB 0.309 30.061 29.700 0.087 0.000 0.797 96 E HN 0.627 nan 8.360 nan 0.000 0.482 97 V N -0.530 119.403 119.914 0.030 0.000 2.735 97 V HA 0.019 4.139 4.120 -0.000 0.000 0.234 97 V C 0.194 176.202 176.094 -0.143 0.000 1.121 97 V CA 0.284 62.554 62.300 -0.051 0.000 1.160 97 V CB 0.308 32.083 31.823 -0.079 0.000 0.908 97 V HN 0.209 nan 8.190 nan 0.000 0.495 98 M N 1.026 120.481 119.600 -0.241 0.000 2.350 98 M HA -0.074 4.406 4.480 -0.000 0.000 0.190 98 M C 0.237 176.115 176.300 -0.704 0.000 0.710 98 M CA 1.280 56.329 55.300 -0.418 0.000 0.495 98 M CB -2.849 29.726 32.600 -0.042 0.000 1.136 98 M HN 1.041 nan 8.290 nan 0.000 0.901 99 G N -0.214 107.950 108.800 -1.060 0.000 2.343 99 G HA2 0.450 4.410 3.960 -0.000 0.000 0.289 99 G HA3 0.450 4.410 3.960 -0.000 0.000 0.289 99 G C -3.353 171.302 174.900 -0.408 0.000 1.295 99 G CA -0.743 43.954 45.100 -0.671 0.000 0.869 99 G HN 0.162 nan 8.290 nan 0.000 0.522 100 P HA 0.507 nan 4.420 nan 0.000 0.269 100 P C -0.027 177.227 177.300 -0.077 0.000 1.215 100 P CA 0.517 63.567 63.100 -0.083 0.000 0.780 100 P CB 1.775 33.459 31.700 -0.025 0.000 0.898 101 L N 0.000 121.198 121.223 -0.042 0.000 2.949 101 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 101 L CA 0.000 54.831 54.840 -0.015 0.000 0.813 101 L CB 0.000 42.053 42.059 -0.010 0.000 0.961 101 L HN 0.000 nan 8.230 nan 0.000 0.502