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 1w8x_1_M DATA FIRST_RESID 1 DATA SEQUENCE ALINPQFPYA GPVPIPGPAP TETMPLLNYR VEGRIAGIQQ ARQFMPFLQG DATA SEQUENCE PHRAVAEQTY HAIGTGIQMG QTFNQPLINT QEG 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.538 177.584 -0.077 0.000 1.274 1 A CA 0.000 51.968 52.037 -0.115 0.000 0.836 1 A CB 0.000 18.912 19.000 -0.147 0.000 0.831 2 L N 2.692 123.871 121.223 -0.073 0.000 2.313 2 L HA 0.665 5.005 4.340 0.000 0.000 0.283 2 L C -0.144 176.843 176.870 0.195 0.000 1.013 2 L CA -0.104 54.764 54.840 0.045 0.000 0.816 2 L CB 1.398 43.512 42.059 0.091 0.000 1.236 2 L HN 0.624 nan 8.230 nan 0.000 0.419 3 I N 3.252 123.960 120.570 0.230 0.000 2.377 3 I HA 0.389 4.559 4.170 0.000 0.000 0.293 3 I C -0.503 175.763 176.117 0.248 0.000 0.987 3 I CA -0.523 61.033 61.300 0.426 0.000 1.185 3 I CB 1.414 39.581 38.000 0.278 0.000 1.341 3 I HN 0.550 nan 8.210 nan 0.000 0.455 4 N N 7.388 126.190 118.700 0.172 0.000 2.399 4 N HA 0.455 5.195 4.740 0.000 0.000 0.280 4 N C -2.730 172.816 175.510 0.060 0.000 1.008 4 N CA -1.646 51.457 53.050 0.089 0.000 0.894 4 N CB 1.977 40.506 38.487 0.070 0.000 1.273 4 N HN 0.259 nan 8.380 nan 0.000 0.486 5 P HA 0.297 nan 4.420 nan 0.000 0.300 5 P C -0.451 176.853 177.300 0.007 0.000 1.326 5 P CA -0.413 62.694 63.100 0.012 0.000 0.844 5 P CB 1.675 33.382 31.700 0.010 0.000 0.992 6 Q N 1.210 120.977 119.800 -0.055 0.000 2.444 6 Q HA 0.110 4.450 4.340 0.000 0.000 0.206 6 Q C -0.253 175.590 176.000 -0.261 0.000 0.948 6 Q CA 0.635 56.335 55.803 -0.172 0.000 0.946 6 Q CB -0.307 28.268 28.738 -0.271 0.000 1.027 6 Q HN 0.472 nan 8.270 nan 0.000 0.513 7 F N 3.296 123.198 119.950 -0.081 0.000 2.368 7 F HA 0.252 4.779 4.527 0.000 0.000 0.362 7 F C -1.931 173.768 175.800 -0.169 0.000 1.137 7 F CA -2.684 55.244 58.000 -0.121 0.000 1.161 7 F CB 0.602 39.515 39.000 -0.146 0.000 1.265 7 F HN -0.070 nan 8.300 nan 0.000 0.530 8 P HA 0.159 nan 4.420 nan 0.000 0.286 8 P C -1.122 176.159 177.300 -0.033 0.000 1.261 8 P CA -0.528 62.568 63.100 -0.008 0.000 0.821 8 P CB 0.861 32.573 31.700 0.020 0.000 1.013 9 Y N 0.827 121.163 120.300 0.060 0.000 2.526 9 Y HA 0.254 4.804 4.550 -0.000 0.000 0.330 9 Y C 1.602 177.524 175.900 0.035 0.000 1.156 9 Y CA 0.103 58.231 58.100 0.046 0.000 1.419 9 Y CB -0.090 38.390 38.460 0.034 0.000 1.250 9 Y HN 0.436 nan 8.280 nan 0.000 0.540 10 A N 2.373 125.289 122.820 0.160 0.000 2.547 10 A HA 0.257 4.577 4.320 0.000 0.000 0.233 10 A C 1.472 179.114 177.584 0.098 0.000 1.067 10 A CA 0.230 52.327 52.037 0.100 0.000 0.763 10 A CB -0.245 18.801 19.000 0.077 0.000 1.007 10 A HN 1.073 nan 8.150 nan 0.000 0.506 11 G N 1.267 110.107 108.800 0.066 0.000 3.332 11 G HA2 0.483 4.443 3.960 0.000 0.000 0.242 11 G HA3 0.483 4.443 3.960 0.000 0.000 0.242 11 G C -1.981 172.943 174.900 0.040 0.000 1.276 11 G CA 0.180 45.312 45.100 0.052 0.000 0.988 11 G HN 0.888 nan 8.290 nan 0.000 0.517 12 P HA -0.023 nan 4.420 nan 0.000 0.419 12 P C -1.801 175.519 177.300 0.034 0.000 1.224 12 P CA -0.624 62.494 63.100 0.030 0.000 1.653 12 P CB 0.872 32.586 31.700 0.023 0.000 3.566 13 V N 2.465 122.395 119.914 0.026 0.000 2.455 13 V HA 0.512 4.632 4.120 0.000 0.000 0.273 13 V C -1.837 174.268 176.094 0.019 0.000 1.045 13 V CA -0.824 61.490 62.300 0.024 0.000 0.976 13 V CB 0.171 32.005 31.823 0.020 0.000 0.993 13 V HN 0.515 nan 8.190 nan 0.000 0.475 14 P HA 0.482 nan 4.420 nan 0.000 0.325 14 P C 0.963 178.270 177.300 0.013 0.000 1.298 14 P CA -0.630 62.479 63.100 0.016 0.000 0.771 14 P CB 1.308 33.019 31.700 0.017 0.000 1.389 15 I N -0.079 120.497 120.570 0.011 0.000 3.241 15 I HA -0.064 4.106 4.170 0.000 0.000 0.280 15 I C -0.578 175.544 176.117 0.008 0.000 1.320 15 I CA 0.340 61.645 61.300 0.009 0.000 1.413 15 I CB -1.386 36.618 38.000 0.007 0.000 1.060 15 I HN 0.320 nan 8.210 nan 0.000 0.500 16 P HA 0.133 nan 4.420 nan 0.000 0.255 16 P C 0.804 178.110 177.300 0.009 0.000 1.248 16 P CA 0.244 63.349 63.100 0.009 0.000 0.807 16 P CB -0.004 31.702 31.700 0.011 0.000 1.150 17 G N 3.022 111.828 108.800 0.009 0.000 2.441 17 G HA2 0.330 4.290 3.960 0.000 0.000 0.243 17 G HA3 0.330 4.290 3.960 0.000 0.000 0.243 17 G C -2.137 172.767 174.900 0.007 0.000 1.281 17 G CA -0.538 44.567 45.100 0.008 0.000 0.854 17 G HN 0.118 nan 8.290 nan 0.000 0.560 18 P HA 0.429 nan 4.420 nan 0.000 0.294 18 P C -0.435 176.868 177.300 0.004 0.000 1.389 18 P CA -0.292 62.811 63.100 0.005 0.000 0.875 18 P CB 1.373 33.076 31.700 0.005 0.000 1.018 19 A N 6.294 129.117 122.820 0.004 0.000 2.444 19 A HA 0.359 4.679 4.320 0.000 0.000 0.273 19 A C -0.713 176.872 177.584 0.002 0.000 1.136 19 A CA -0.693 51.346 52.037 0.003 0.000 0.799 19 A CB -0.284 18.718 19.000 0.002 0.000 1.081 19 A HN 0.448 nan 8.150 nan 0.000 0.509 20 P HA 0.140 nan 4.420 nan 0.000 0.239 20 P C -0.000 177.300 177.300 0.001 0.000 1.188 20 P CA 0.674 63.775 63.100 0.002 0.000 0.794 20 P CB 0.554 32.255 31.700 0.003 0.000 0.937 21 T N -0.947 113.608 114.554 0.001 0.000 2.749 21 T HA 0.216 4.566 4.350 0.000 0.000 0.310 21 T C -0.343 174.357 174.700 -0.001 0.000 1.496 21 T CA -0.507 61.593 62.100 -0.000 0.000 1.006 21 T CB 2.033 70.901 68.868 -0.000 0.000 1.457 21 T HN -0.168 nan 8.240 nan 0.000 0.497 22 E N 0.138 120.336 120.200 -0.003 0.000 2.538 22 E HA 0.137 4.487 4.350 0.000 0.000 0.207 22 E C -0.274 176.323 176.600 -0.006 0.000 1.002 22 E CA -0.062 56.336 56.400 -0.004 0.000 0.952 22 E CB 0.578 30.275 29.700 -0.005 0.000 1.031 22 E HN 0.426 nan 8.360 nan 0.000 0.476 23 T N 1.588 116.139 114.554 -0.005 0.000 3.162 23 T HA 0.143 4.493 4.350 0.000 0.000 0.264 23 T C 0.660 175.356 174.700 -0.006 0.000 0.959 23 T CA 0.588 62.684 62.100 -0.007 0.000 1.118 23 T CB -0.108 68.757 68.868 -0.004 0.000 0.979 23 T HN 0.135 nan 8.240 nan 0.000 0.679 24 M N 2.069 121.664 119.600 -0.008 0.000 2.289 24 M HA 0.195 4.675 4.480 0.000 0.000 0.335 24 M C -1.983 174.311 176.300 -0.010 0.000 0.961 24 M CA -0.608 54.688 55.300 -0.007 0.000 1.018 24 M CB 0.896 33.492 32.600 -0.005 0.000 1.678 24 M HN 0.238 nan 8.290 nan 0.000 0.589 25 P HA 0.561 nan 4.420 nan 0.000 0.305 25 P C -1.415 175.861 177.300 -0.041 0.000 1.378 25 P CA -0.386 62.697 63.100 -0.029 0.000 0.926 25 P CB 1.932 33.613 31.700 -0.032 0.000 1.051 26 L N 3.651 124.846 121.223 -0.047 0.000 2.265 26 L HA 0.291 4.631 4.340 0.000 0.000 0.289 26 L C 0.048 176.839 176.870 -0.131 0.000 1.033 26 L CA -0.397 54.398 54.840 -0.074 0.000 0.814 26 L CB 0.776 42.817 42.059 -0.030 0.000 1.203 26 L HN 0.240 nan 8.230 nan 0.000 0.423 27 L N 4.116 125.213 121.223 -0.209 0.000 2.313 27 L HA 0.274 4.614 4.340 0.000 0.000 0.282 27 L C 0.418 177.052 176.870 -0.393 0.000 1.092 27 L CA 0.018 54.712 54.840 -0.243 0.000 0.831 27 L CB -0.211 41.716 42.059 -0.220 0.000 1.159 27 L HN 0.471 nan 8.230 nan 0.000 0.442 28 N N 2.230 120.796 118.700 -0.225 0.000 2.353 28 N HA -0.057 4.683 4.740 0.000 0.000 0.248 28 N C -0.810 174.579 175.510 -0.203 0.000 1.240 28 N CA 0.364 53.321 53.050 -0.155 0.000 0.862 28 N CB 0.060 38.522 38.487 -0.042 0.000 1.086 28 N HN 0.283 nan 8.380 nan 0.000 0.453 29 Y N 1.030 121.331 120.300 0.000 0.000 2.313 29 Y HA 0.339 4.889 4.550 -0.000 0.000 0.332 29 Y C 0.823 176.723 175.900 0.000 0.000 1.071 29 Y CA -0.274 57.826 58.100 0.001 0.000 1.169 29 Y CB 0.987 39.448 38.460 0.001 0.000 1.192 29 Y HN 0.119 nan 8.280 nan 0.000 0.487 30 R N 2.356 122.940 120.500 0.139 0.000 2.437 30 R HA 0.761 5.101 4.340 0.000 0.000 0.310 30 R C -1.506 174.841 176.300 0.078 0.000 0.955 30 R CA -0.954 55.195 56.100 0.083 0.000 0.851 30 R CB 2.384 32.710 30.300 0.044 0.000 1.161 30 R HN 0.514 nan 8.270 nan 0.000 0.446 31 V N 1.868 121.816 119.914 0.057 0.000 3.178 31 V HA 0.371 4.491 4.120 0.000 0.000 0.302 31 V C -1.585 174.523 176.094 0.024 0.000 1.262 31 V CA -0.610 61.714 62.300 0.040 0.000 1.030 31 V CB 2.718 34.564 31.823 0.039 0.000 1.074 31 V HN 0.798 nan 8.190 nan 0.000 0.438 32 E N 2.964 123.174 120.200 0.017 0.000 2.191 32 E HA 0.664 5.014 4.350 0.000 0.000 0.263 32 E C -0.421 176.183 176.600 0.007 0.000 0.881 32 E CA -0.464 55.943 56.400 0.011 0.000 0.757 32 E CB 2.035 31.741 29.700 0.010 0.000 1.147 32 E HN 0.987 nan 8.360 nan 0.000 0.414 33 G N 2.926 111.728 108.800 0.004 0.000 2.544 33 G HA2 0.510 4.470 3.960 0.000 0.000 0.313 33 G HA3 0.510 4.470 3.960 0.000 0.000 0.313 33 G C -0.609 174.291 174.900 -0.000 0.000 1.316 33 G CA -0.624 44.476 45.100 0.000 0.000 0.944 33 G HN 0.331 nan 8.290 nan 0.000 0.489 34 R N 2.469 122.969 120.500 -0.000 0.000 2.451 34 R HA 0.367 4.707 4.340 0.000 0.000 0.307 34 R C -0.689 175.610 176.300 -0.001 0.000 0.965 34 R CA -0.651 55.449 56.100 -0.000 0.000 0.865 34 R CB 2.163 32.464 30.300 0.001 0.000 1.174 34 R HN 0.431 nan 8.270 nan 0.000 0.455 35 I N 2.675 123.244 120.570 -0.002 0.000 2.620 35 I HA 0.249 4.419 4.170 0.000 0.000 0.280 35 I C 0.487 176.603 176.117 -0.001 0.000 1.143 35 I CA -0.037 61.262 61.300 -0.002 0.000 1.163 35 I CB 1.439 39.437 38.000 -0.003 0.000 1.461 35 I HN 0.697 nan 8.210 nan 0.000 0.530 36 A N 3.729 126.549 122.820 -0.000 0.000 2.637 36 A HA 0.523 4.843 4.320 0.000 0.000 0.293 36 A C 0.992 178.576 177.584 0.000 0.000 1.216 36 A CA -0.403 51.634 52.037 -0.000 0.000 0.956 36 A CB -0.105 18.895 19.000 0.000 0.000 1.174 36 A HN 0.578 nan 8.150 nan 0.000 0.525 37 G N 0.225 109.025 108.800 0.001 0.000 2.414 37 G HA2 0.384 4.344 3.960 0.000 0.000 0.236 37 G HA3 0.384 4.344 3.960 0.000 0.000 0.236 37 G C 0.156 175.057 174.900 0.002 0.000 1.293 37 G CA -0.278 44.823 45.100 0.002 0.000 0.869 37 G HN 0.427 nan 8.290 nan 0.000 0.556 38 I N 1.079 121.651 120.570 0.002 0.000 2.683 38 I HA -0.030 4.140 4.170 0.000 0.000 0.286 38 I C 0.732 176.850 176.117 0.002 0.000 1.175 38 I CA 0.649 61.950 61.300 0.002 0.000 1.429 38 I CB 0.457 38.459 38.000 0.003 0.000 1.371 38 I HN 0.416 nan 8.210 nan 0.000 0.569 39 Q N 6.750 126.550 119.800 -0.000 0.000 2.278 39 Q HA 0.334 4.674 4.340 0.000 0.000 0.257 39 Q C -1.009 174.989 176.000 -0.003 0.000 0.928 39 Q CA -0.611 55.190 55.803 -0.002 0.000 0.932 39 Q CB 1.623 30.358 28.738 -0.005 0.000 1.221 39 Q HN 0.528 nan 8.270 nan 0.000 0.434 40 Q N 0.863 120.661 119.800 -0.003 0.000 2.257 40 Q HA 0.404 4.744 4.340 0.000 0.000 0.255 40 Q C -0.324 175.661 176.000 -0.025 0.000 0.920 40 Q CA -0.525 55.274 55.803 -0.008 0.000 0.927 40 Q CB 1.400 30.141 28.738 0.006 0.000 1.229 40 Q HN 0.719 nan 8.270 nan 0.000 0.433 41 A N 4.654 127.454 122.820 -0.033 0.000 3.076 41 A HA 0.102 4.422 4.320 0.000 0.000 0.269 41 A C -0.178 177.354 177.584 -0.087 0.000 1.916 41 A CA 0.472 52.478 52.037 -0.051 0.000 1.492 41 A CB -0.549 18.424 19.000 -0.044 0.000 1.000 41 A HN 0.702 nan 8.150 nan 0.000 0.615 42 R N -0.572 119.862 120.500 -0.111 0.000 3.112 42 R HA 0.301 4.641 4.340 0.000 0.000 0.271 42 R C -1.604 174.566 176.300 -0.215 0.000 1.008 42 R CA -0.650 55.326 56.100 -0.206 0.000 0.903 42 R CB 1.009 31.124 30.300 -0.309 0.000 1.267 42 R HN 0.640 nan 8.270 nan 0.000 0.514 43 Q N 1.275 120.909 119.800 -0.276 0.000 2.359 43 Q HA 0.479 4.819 4.340 0.000 0.000 0.274 43 Q C -1.384 174.462 176.000 -0.256 0.000 1.074 43 Q CA -0.762 54.943 55.803 -0.162 0.000 0.810 43 Q CB 2.513 31.216 28.738 -0.059 0.000 1.342 43 Q HN 0.285 nan 8.270 nan 0.000 0.427 44 F N 1.474 121.407 119.950 -0.027 0.000 2.399 44 F HA 0.551 5.078 4.527 0.000 0.000 0.334 44 F C 0.318 176.092 175.800 -0.043 0.000 1.097 44 F CA -0.213 57.762 58.000 -0.041 0.000 1.076 44 F CB 1.001 39.974 39.000 -0.045 0.000 1.162 44 F HN 0.280 nan 8.300 nan 0.000 0.495 45 M N 3.227 122.885 119.600 0.096 0.000 2.691 45 M HA 0.344 4.824 4.480 0.000 0.000 0.293 45 M C -1.490 174.795 176.300 -0.025 0.000 1.259 45 M CA -1.557 53.768 55.300 0.041 0.000 0.827 45 M CB 2.055 34.672 32.600 0.029 0.000 1.753 45 M HN 0.333 nan 8.290 nan 0.000 0.465 46 P HA 0.070 nan 4.420 nan 0.000 0.212 46 P C -0.571 176.570 177.300 -0.265 0.000 1.180 46 P CA 1.565 64.603 63.100 -0.103 0.000 0.902 46 P CB 0.283 32.080 31.700 0.161 0.000 0.778 47 F N -1.325 118.667 119.950 0.070 0.000 2.588 47 F HA 0.389 4.916 4.527 -0.000 0.000 0.318 47 F C -0.390 175.450 175.800 0.067 0.000 1.155 47 F CA -0.901 57.149 58.000 0.084 0.000 0.967 47 F CB 1.330 40.418 39.000 0.146 0.000 1.236 47 F HN -0.285 nan 8.300 nan 0.000 0.455 48 L N 2.155 123.494 121.223 0.193 0.000 2.323 48 L HA 0.550 4.890 4.340 0.000 0.000 0.265 48 L C 0.434 177.363 176.870 0.099 0.000 1.012 48 L CA -0.717 54.194 54.840 0.118 0.000 0.820 48 L CB 1.700 43.791 42.059 0.054 0.000 1.334 48 L HN 0.707 nan 8.230 nan 0.000 0.427 49 Q N -0.961 118.869 119.800 0.051 0.000 2.332 49 Q HA -0.202 4.138 4.340 0.000 0.000 0.222 49 Q C 0.470 176.461 176.000 -0.016 0.000 0.758 49 Q CA 1.131 56.946 55.803 0.020 0.000 1.355 49 Q CB -1.711 27.033 28.738 0.011 0.000 1.705 49 Q HN 0.898 nan 8.270 nan 0.000 0.638 50 G N 1.444 110.220 108.800 -0.041 0.000 2.367 50 G HA2 0.589 4.549 3.960 0.000 0.000 0.314 50 G HA3 0.589 4.549 3.960 0.000 0.000 0.314 50 G C -2.245 172.467 174.900 -0.313 0.000 1.130 50 G CA -0.854 44.103 45.100 -0.237 0.000 0.864 50 G HN 0.041 nan 8.290 nan 0.000 0.486 51 P HA 0.271 nan 4.420 nan 0.000 0.192 51 P C -0.579 176.604 177.300 -0.196 0.000 1.882 51 P CA -0.639 62.349 63.100 -0.187 0.000 1.239 51 P CB 0.416 32.058 31.700 -0.097 0.000 1.681 52 H N 1.696 120.738 119.070 -0.046 0.000 2.948 52 H HA 0.117 4.673 4.556 0.000 0.000 0.351 52 H C 0.885 176.183 175.328 -0.049 0.000 1.079 52 H CA 0.499 56.508 56.048 -0.064 0.000 1.407 52 H CB 1.223 30.923 29.762 -0.103 0.000 1.373 52 H HN 0.189 nan 8.280 nan 0.000 0.605 53 R N 1.247 121.788 120.500 0.069 0.000 2.442 53 R HA 0.199 4.539 4.340 0.000 0.000 0.291 53 R C 0.829 177.143 176.300 0.023 0.000 1.069 53 R CA 0.020 56.135 56.100 0.026 0.000 1.022 53 R CB 0.677 30.982 30.300 0.008 0.000 0.976 53 R HN 0.694 nan 8.270 nan 0.000 0.443 54 A N 3.238 126.065 122.820 0.011 0.000 1.984 54 A HA 0.070 4.390 4.320 0.000 0.000 0.214 54 A C 0.580 178.160 177.584 -0.005 0.000 1.173 54 A CA 0.587 52.625 52.037 0.002 0.000 0.673 54 A CB 0.639 19.640 19.000 0.002 0.000 0.830 54 A HN 0.437 nan 8.150 nan 0.000 0.453 55 V N -1.629 118.282 119.914 -0.006 0.000 2.969 55 V HA 0.669 4.789 4.120 0.000 0.000 0.304 55 V C -0.685 175.402 176.094 -0.012 0.000 1.192 55 V CA -0.404 61.890 62.300 -0.010 0.000 0.962 55 V CB 1.559 33.377 31.823 -0.008 0.000 1.045 55 V HN 0.745 nan 8.190 nan 0.000 0.428 56 A N 4.339 127.147 122.820 -0.019 0.000 2.248 56 A HA 0.849 5.169 4.320 0.000 0.000 0.316 56 A C -0.024 177.544 177.584 -0.025 0.000 1.101 56 A CA -0.622 51.400 52.037 -0.024 0.000 0.875 56 A CB 0.801 19.779 19.000 -0.035 0.000 1.207 56 A HN 0.917 nan 8.150 nan 0.000 0.504 57 E N -0.092 120.091 120.200 -0.028 0.000 2.322 57 E HA 0.267 4.617 4.350 0.000 0.000 0.257 57 E C -0.508 176.063 176.600 -0.049 0.000 1.155 57 E CA -0.413 55.975 56.400 -0.021 0.000 0.936 57 E CB 0.500 30.194 29.700 -0.011 0.000 1.130 57 E HN 0.621 nan 8.360 nan 0.000 0.465 58 Q N 0.541 120.324 119.800 -0.029 0.000 2.327 58 Q HA 0.215 4.555 4.340 0.000 0.000 0.254 58 Q C -0.707 175.186 176.000 -0.179 0.000 0.952 58 Q CA 0.308 56.047 55.803 -0.106 0.000 0.884 58 Q CB 1.229 30.003 28.738 0.060 0.000 1.224 58 Q HN 0.350 nan 8.270 nan 0.000 0.422 59 T N 1.514 115.799 114.554 -0.447 0.000 2.907 59 T HA 0.674 5.024 4.350 0.000 0.000 0.292 59 T C -1.320 172.965 174.700 -0.693 0.000 1.043 59 T CA -0.600 61.283 62.100 -0.362 0.000 1.003 59 T CB 0.765 69.490 68.868 -0.238 0.000 1.084 59 T HN 0.405 nan 8.240 nan 0.000 0.483 60 Y N -0.547 119.659 120.300 -0.157 0.000 2.689 60 Y HA 0.458 5.008 4.550 -0.000 0.000 0.333 60 Y C 0.029 175.733 175.900 -0.327 0.000 1.208 60 Y CA -1.223 56.780 58.100 -0.162 0.000 1.055 60 Y CB 1.532 39.954 38.460 -0.064 0.000 1.304 60 Y HN 0.607 nan 8.280 nan 0.000 0.455 61 H N 0.146 119.322 119.070 0.177 0.000 2.693 61 H HA 0.912 5.468 4.556 0.000 0.000 0.348 61 H C -1.006 174.373 175.328 0.086 0.000 1.222 61 H CA -0.858 55.249 56.048 0.099 0.000 1.270 61 H CB 1.992 31.793 29.762 0.065 0.000 1.798 61 H HN 0.742 nan 8.280 nan 0.000 0.592 62 A N 1.060 123.991 122.820 0.185 0.000 2.549 62 A HA 0.688 5.008 4.320 0.000 0.000 0.297 62 A C -1.154 176.474 177.584 0.073 0.000 1.061 62 A CA -0.458 51.637 52.037 0.097 0.000 0.690 62 A CB 1.429 20.464 19.000 0.059 0.000 1.287 62 A HN 0.529 nan 8.150 nan 0.000 0.402 63 I N 0.381 120.980 120.570 0.047 0.000 2.913 63 I HA 0.684 4.854 4.170 0.000 0.000 0.302 63 I C 0.197 176.326 176.117 0.019 0.000 1.246 63 I CA -0.659 60.660 61.300 0.032 0.000 1.010 63 I CB 2.902 40.920 38.000 0.031 0.000 1.259 63 I HN 0.902 nan 8.210 nan 0.000 0.434 64 G N 1.657 110.466 108.800 0.014 0.000 2.659 64 G HA2 0.836 4.796 3.960 0.000 0.000 0.296 64 G HA3 0.836 4.796 3.960 0.000 0.000 0.296 64 G C -1.486 173.419 174.900 0.008 0.000 1.369 64 G CA -0.482 44.624 45.100 0.009 0.000 0.937 64 G HN 0.509 nan 8.290 nan 0.000 0.485 65 T N -0.837 113.721 114.554 0.006 0.000 3.225 65 T HA 0.769 5.119 4.350 0.000 0.000 0.356 65 T C 0.074 174.777 174.700 0.004 0.000 1.460 65 T CA 0.148 62.252 62.100 0.005 0.000 1.126 65 T CB 1.536 70.407 68.868 0.006 0.000 1.321 65 T HN 1.929 nan 8.240 nan 0.000 0.478 66 G N 1.144 109.946 108.800 0.004 0.000 2.392 66 G HA2 0.622 4.582 3.960 0.000 0.000 0.260 66 G HA3 0.622 4.582 3.960 0.000 0.000 0.260 66 G C -1.979 172.922 174.900 0.002 0.000 1.226 66 G CA -0.612 44.489 45.100 0.003 0.000 0.913 66 G HN 0.767 nan 8.290 nan 0.000 0.483 67 I N -0.507 120.065 120.570 0.002 0.000 3.516 67 I HA 0.423 4.593 4.170 0.000 0.000 0.302 67 I C -0.541 175.577 176.117 0.001 0.000 1.143 67 I CA -0.946 60.355 61.300 0.001 0.000 1.003 67 I CB 2.283 40.283 38.000 0.001 0.000 1.347 67 I HN 0.339 nan 8.210 nan 0.000 0.486 68 Q N 2.426 122.226 119.800 0.000 0.000 2.465 68 Q HA 0.591 4.931 4.340 0.000 0.000 0.237 68 Q C -1.241 174.759 176.000 -0.001 0.000 1.051 68 Q CA -0.051 55.752 55.803 -0.000 0.000 0.874 68 Q CB 1.372 30.109 28.738 -0.001 0.000 1.207 68 Q HN 0.398 nan 8.270 nan 0.000 0.508 69 M N 0.780 120.380 119.600 0.000 0.000 2.518 69 M HA 0.754 5.234 4.480 0.000 0.000 0.300 69 M C -0.343 175.958 176.300 0.001 0.000 1.175 69 M CA -0.772 54.528 55.300 -0.001 0.000 0.890 69 M CB 2.741 35.341 32.600 0.000 0.000 1.710 69 M HN 0.608 nan 8.290 nan 0.000 0.453 70 G N 1.295 110.094 108.800 -0.003 0.000 2.742 70 G HA2 0.566 4.526 3.960 0.000 0.000 0.296 70 G HA3 0.566 4.526 3.960 0.000 0.000 0.296 70 G C -2.090 172.805 174.900 -0.009 0.000 1.436 70 G CA -0.574 44.526 45.100 0.000 0.000 0.928 70 G HN 0.592 nan 8.290 nan 0.000 0.520 71 Q N 0.467 120.270 119.800 0.005 0.000 2.322 71 Q HA 0.651 4.991 4.340 0.000 0.000 0.265 71 Q C -0.748 175.252 176.000 0.001 0.000 0.985 71 Q CA -0.518 55.278 55.803 -0.012 0.000 0.849 71 Q CB 2.344 31.101 28.738 0.033 0.000 1.274 71 Q HN 0.465 nan 8.270 nan 0.000 0.449 72 T N 1.797 116.292 114.554 -0.098 0.000 2.906 72 T HA 0.656 5.006 4.350 0.000 0.000 0.295 72 T C -1.154 173.388 174.700 -0.263 0.000 1.061 72 T CA -0.515 61.556 62.100 -0.049 0.000 1.000 72 T CB 0.800 69.647 68.868 -0.035 0.000 1.103 72 T HN 0.279 nan 8.240 nan 0.000 0.486 73 F N 1.847 121.796 119.950 -0.001 0.000 2.547 73 F HA 0.544 5.071 4.527 -0.000 0.000 0.316 73 F C 0.156 175.956 175.800 -0.001 0.000 1.121 73 F CA -0.963 57.037 58.000 -0.001 0.000 0.911 73 F CB 1.877 40.877 39.000 -0.001 0.000 1.179 73 F HN 0.326 nan 8.300 nan 0.000 0.443 74 N N 1.690 120.474 118.700 0.140 0.000 2.384 74 N HA 0.360 5.100 4.740 0.000 0.000 0.301 74 N C -0.912 174.647 175.510 0.081 0.000 1.133 74 N CA -0.918 52.179 53.050 0.079 0.000 0.853 74 N CB 1.304 39.810 38.487 0.032 0.000 1.241 74 N HN 0.572 nan 8.380 nan 0.000 0.502 75 Q N 1.020 120.852 119.800 0.053 0.000 2.373 75 Q HA 0.287 4.627 4.340 0.000 0.000 0.255 75 Q C -1.740 174.280 176.000 0.034 0.000 0.980 75 Q CA -1.174 54.653 55.803 0.040 0.000 0.882 75 Q CB 0.162 28.917 28.738 0.028 0.000 1.249 75 Q HN 0.418 nan 8.270 nan 0.000 0.438 76 P HA 0.088 nan 4.420 nan 0.000 0.272 76 P C -0.908 176.403 177.300 0.017 0.000 1.230 76 P CA -0.402 62.713 63.100 0.025 0.000 0.788 76 P CB 0.534 32.248 31.700 0.023 0.000 0.949 77 L N 1.124 122.356 121.223 0.014 0.000 2.461 77 L HA 0.212 4.552 4.340 0.000 0.000 0.272 77 L C 0.816 177.691 176.870 0.009 0.000 1.197 77 L CA 0.669 55.515 54.840 0.010 0.000 0.836 77 L CB -0.507 41.557 42.059 0.008 0.000 1.105 77 L HN 0.284 nan 8.230 nan 0.000 0.477 78 I N 0.959 121.534 120.570 0.007 0.000 2.828 78 I HA 0.326 4.496 4.170 0.000 0.000 0.302 78 I C -0.430 175.690 176.117 0.005 0.000 1.101 78 I CA -1.146 60.158 61.300 0.006 0.000 1.031 78 I CB 1.965 39.969 38.000 0.006 0.000 1.231 78 I HN 0.474 nan 8.210 nan 0.000 0.427 79 N N 2.179 120.881 118.700 0.004 0.000 2.458 79 N HA 0.109 4.849 4.740 0.000 0.000 0.258 79 N C -0.602 174.910 175.510 0.003 0.000 1.219 79 N CA 0.231 53.284 53.050 0.003 0.000 0.902 79 N CB 0.454 38.943 38.487 0.003 0.000 1.076 79 N HN 0.478 nan 8.380 nan 0.000 0.455 80 T N 2.593 117.148 114.554 0.003 0.000 2.794 80 T HA 0.083 4.433 4.350 0.000 0.000 0.296 80 T C 1.430 176.132 174.700 0.002 0.000 0.949 80 T CA -0.400 61.702 62.100 0.003 0.000 1.101 80 T CB 0.885 69.754 68.868 0.002 0.000 0.905 80 T HN 0.368 nan 8.240 nan 0.000 0.516 81 Q N 2.489 122.290 119.800 0.002 0.000 1.891 81 Q HA -0.044 4.296 4.340 0.000 0.000 0.214 81 Q C 0.605 176.606 176.000 0.001 0.000 0.995 81 Q CA 1.306 57.110 55.803 0.002 0.000 0.866 81 Q CB 0.138 28.877 28.738 0.002 0.000 0.931 81 Q HN 0.683 nan 8.270 nan 0.000 0.422 82 E N -1.850 118.351 120.200 0.001 0.000 2.404 82 E HA 0.534 4.884 4.350 0.000 0.000 0.264 82 E C -0.574 176.026 176.600 0.001 0.000 0.946 82 E CA -0.320 56.081 56.400 0.001 0.000 0.806 82 E CB 2.043 31.744 29.700 0.001 0.000 1.334 82 E HN 0.394 nan 8.360 nan 0.000 0.429 83 G N 0.000 108.801 108.800 0.001 0.000 5.446 83 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 83 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 83 G CA 0.000 45.100 45.100 0.001 0.000 0.502 83 G HN 0.000 nan 8.290 nan 0.000 0.925