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 1xtc_1_G DATA FIRST_RESID 1 DATA SEQUENCE TPQNITDLcA EYHNTQIYTL NDKIFSYTES LAGKREMAII TFKNGAIFQV DATA SEQUENCE EVPSSQHIDS QKKAIERMKD TLRIAYLTEA KVEKLcTWNN KTPHAIAAIS DATA SEQUENCE MAN 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.708 174.700 0.014 0.000 1.109 1 T CA 0.000 62.107 62.100 0.011 0.000 1.349 1 T CB 0.000 68.877 68.868 0.015 0.000 0.612 2 P HA -0.357 nan 4.420 nan 0.000 0.199 2 P C 0.449 177.756 177.300 0.012 0.000 0.497 2 P CA 2.501 65.609 63.100 0.013 0.000 0.959 2 P CB -1.240 30.475 31.700 0.025 0.000 0.440 3 Q N 0.297 120.104 119.800 0.011 0.000 2.457 3 Q HA -0.306 4.034 4.340 -0.000 0.000 0.283 3 Q C -0.388 175.616 176.000 0.007 0.000 1.234 3 Q CA 1.981 57.789 55.803 0.008 0.000 0.877 3 Q CB -2.727 26.014 28.738 0.006 0.000 1.250 3 Q HN 0.867 nan 8.270 nan 0.000 0.481 4 N N -2.464 116.241 118.700 0.009 0.000 5.462 4 N HA -0.005 4.735 4.740 -0.000 0.000 0.182 4 N C -0.270 175.245 175.510 0.008 0.000 1.078 4 N CA -0.117 52.937 53.050 0.005 0.000 0.877 4 N CB -0.474 38.015 38.487 0.002 0.000 1.580 4 N HN 0.128 nan 8.380 nan 0.000 0.590 5 I N 0.088 120.659 120.570 0.001 0.000 2.454 5 I HA -0.190 3.980 4.170 -0.000 0.000 0.254 5 I C 1.417 177.537 176.117 0.005 0.000 1.156 5 I CA 1.673 62.972 61.300 -0.002 0.000 1.433 5 I CB -0.115 37.874 38.000 -0.018 0.000 1.082 5 I HN 0.783 nan 8.210 nan 0.000 0.432 6 T N 0.331 114.888 114.554 0.004 0.000 2.639 6 T HA -0.165 4.184 4.350 -0.000 0.000 0.261 6 T C 1.468 176.179 174.700 0.018 0.000 1.053 6 T CA 1.783 63.887 62.100 0.006 0.000 1.158 6 T CB -0.259 68.608 68.868 -0.001 0.000 0.863 6 T HN 0.347 nan 8.240 nan 0.000 0.413 7 D N 1.122 121.532 120.400 0.016 0.000 2.123 7 D HA -0.047 4.593 4.640 -0.000 0.000 0.196 7 D C 2.080 178.398 176.300 0.030 0.000 0.992 7 D CA 0.351 54.361 54.000 0.017 0.000 0.833 7 D CB -0.465 40.341 40.800 0.010 0.000 0.954 7 D HN 0.090 nan 8.370 nan 0.000 0.455 8 L N 0.420 121.669 121.223 0.043 0.000 1.990 8 L HA -0.214 4.126 4.340 -0.000 0.000 0.213 8 L C 2.455 179.420 176.870 0.159 0.000 1.072 8 L CA 1.615 56.503 54.840 0.080 0.000 0.755 8 L CB -0.873 41.225 42.059 0.064 0.000 0.889 8 L HN 0.228 nan 8.230 nan 0.000 0.432 9 c N -0.329 118.353 118.600 0.136 0.000 2.476 9 c HA 0.008 4.578 4.570 -0.000 0.000 0.278 9 c C 2.912 177.122 174.090 0.200 0.000 1.274 9 c CA 0.656 57.094 56.329 0.182 0.000 1.713 9 c CB -0.913 41.636 42.510 0.066 0.000 2.039 9 c HN 0.637 nan 8.230 nan 0.000 0.484 10 A N -0.513 122.368 122.820 0.101 0.000 2.285 10 A HA -0.178 4.142 4.320 -0.000 0.000 0.214 10 A C 1.884 179.498 177.584 0.051 0.000 1.188 10 A CA 1.406 53.483 52.037 0.067 0.000 0.707 10 A CB -0.675 18.344 19.000 0.032 0.000 0.771 10 A HN 0.812 nan 8.150 nan 0.000 0.488 11 E N -1.630 118.593 120.200 0.039 0.000 2.444 11 E HA 0.167 4.517 4.350 -0.000 0.000 0.191 11 E C -1.122 175.299 176.600 -0.298 0.000 1.041 11 E CA -0.117 56.196 56.400 -0.146 0.000 0.883 11 E CB 0.205 29.753 29.700 -0.252 0.000 1.024 11 E HN 0.728 nan 8.360 nan 0.000 0.470 12 Y N -1.631 118.724 120.300 0.091 0.000 2.576 12 Y HA 0.175 4.725 4.550 -0.000 0.000 0.346 12 Y C 1.057 177.045 175.900 0.146 0.000 1.018 12 Y CA -0.929 57.251 58.100 0.134 0.000 1.050 12 Y CB 1.067 39.633 38.460 0.178 0.000 1.280 12 Y HN -0.040 nan 8.280 nan 0.000 0.474 13 H N 1.478 120.694 119.070 0.243 0.000 2.355 13 H HA -0.044 4.512 4.556 -0.000 0.000 0.303 13 H C 0.421 175.836 175.328 0.145 0.000 1.061 13 H CA 1.663 57.798 56.048 0.145 0.000 1.368 13 H CB 0.423 30.244 29.762 0.098 0.000 1.412 13 H HN 0.758 nan 8.280 nan 0.000 0.523 14 N N 1.570 120.354 118.700 0.140 0.000 2.451 14 N HA -0.003 4.737 4.740 -0.000 0.000 0.264 14 N C -0.718 174.876 175.510 0.140 0.000 1.167 14 N CA -0.048 53.033 53.050 0.053 0.000 0.898 14 N CB -0.128 38.430 38.487 0.118 0.000 1.176 14 N HN 0.214 nan 8.380 nan 0.000 0.507 15 T N -2.218 112.419 114.554 0.138 0.000 2.908 15 T HA 0.555 4.905 4.350 -0.000 0.000 0.290 15 T C -0.499 174.243 174.700 0.071 0.000 1.034 15 T CA -0.871 61.303 62.100 0.123 0.000 1.010 15 T CB 2.294 71.205 68.868 0.072 0.000 1.068 15 T HN 0.353 nan 8.240 nan 0.000 0.481 16 Q N 1.194 121.042 119.800 0.080 0.000 2.451 16 Q HA 0.644 4.984 4.340 -0.000 0.000 0.281 16 Q C -1.409 174.606 176.000 0.026 0.000 1.099 16 Q CA -1.262 54.554 55.803 0.022 0.000 0.806 16 Q CB 1.916 30.634 28.738 -0.033 0.000 1.419 16 Q HN 0.574 nan 8.270 nan 0.000 0.427 17 I N 2.685 123.219 120.570 -0.060 0.000 2.321 17 I HA 0.286 4.456 4.170 -0.000 0.000 0.291 17 I C -1.053 174.980 176.117 -0.140 0.000 0.998 17 I CA -0.684 60.592 61.300 -0.040 0.000 1.227 17 I CB 0.462 38.440 38.000 -0.035 0.000 1.368 17 I HN 0.660 nan 8.210 nan 0.000 0.466 18 Y N 4.003 124.277 120.300 -0.043 0.000 2.326 18 Y HA 0.267 4.817 4.550 -0.000 0.000 0.337 18 Y C 0.860 176.697 175.900 -0.105 0.000 1.023 18 Y CA -0.486 57.586 58.100 -0.048 0.000 1.143 18 Y CB 1.396 39.834 38.460 -0.036 0.000 1.183 18 Y HN 0.376 nan 8.280 nan 0.000 0.485 19 T N 5.860 120.430 114.554 0.027 0.000 2.738 19 T HA 0.340 4.690 4.350 -0.000 0.000 0.298 19 T C 0.731 175.402 174.700 -0.048 0.000 0.962 19 T CA -0.291 61.796 62.100 -0.021 0.000 0.972 19 T CB 0.342 69.192 68.868 -0.030 0.000 0.928 19 T HN 0.573 nan 8.240 nan 0.000 0.474 20 L N 2.171 123.333 121.223 -0.102 0.000 2.600 20 L HA 0.305 4.645 4.340 -0.000 0.000 0.213 20 L C 0.719 177.537 176.870 -0.088 0.000 1.045 20 L CA -0.307 54.422 54.840 -0.184 0.000 0.863 20 L CB -0.140 41.639 42.059 -0.467 0.000 1.189 20 L HN 0.498 nan 8.230 nan 0.000 0.484 21 N N 2.496 121.174 118.700 -0.037 0.000 2.678 21 N HA -0.222 4.518 4.740 -0.000 0.000 0.268 21 N C -0.742 174.786 175.510 0.030 0.000 1.010 21 N CA 1.133 54.184 53.050 0.003 0.000 0.784 21 N CB -1.002 37.483 38.487 -0.003 0.000 0.905 21 N HN 0.438 nan 8.380 nan 0.000 0.552 22 D N -0.343 120.105 120.400 0.080 0.000 2.692 22 D HA 0.346 4.985 4.640 -0.000 0.000 0.290 22 D C -1.016 175.451 176.300 0.278 0.000 1.281 22 D CA -0.562 53.536 54.000 0.164 0.000 0.804 22 D CB 1.147 42.052 40.800 0.174 0.000 1.331 22 D HN 0.256 nan 8.370 nan 0.000 0.432 23 K N 0.608 121.174 120.400 0.277 0.000 2.259 23 K HA 0.631 4.951 4.320 -0.000 0.000 0.249 23 K C -0.055 176.671 176.600 0.209 0.000 0.942 23 K CA -0.779 55.641 56.287 0.223 0.000 0.816 23 K CB 1.655 34.218 32.500 0.106 0.000 1.155 23 K HN 0.327 nan 8.250 nan 0.000 0.428 24 I N 3.997 124.626 120.570 0.098 0.000 2.828 24 I HA -0.135 4.035 4.170 -0.000 0.000 0.292 24 I C 0.648 176.875 176.117 0.183 0.000 1.206 24 I CA 0.123 61.374 61.300 -0.080 0.000 1.420 24 I CB 0.140 38.191 38.000 0.085 0.000 1.368 24 I HN 0.759 nan 8.210 nan 0.000 0.556 25 F N 6.808 126.681 119.950 -0.129 0.000 2.270 25 F HA 0.044 4.571 4.527 -0.000 0.000 0.295 25 F C 0.951 176.794 175.800 0.071 0.000 1.087 25 F CA 0.254 58.270 58.000 0.027 0.000 1.365 25 F CB 0.113 39.118 39.000 0.008 0.000 1.056 25 F HN 0.439 nan 8.300 nan 0.000 0.506 26 S N -1.143 114.422 115.700 -0.224 0.000 2.556 26 S HA 0.431 4.901 4.470 -0.000 0.000 0.271 26 S C -1.806 172.521 174.600 -0.455 0.000 1.135 26 S CA -0.627 57.304 58.200 -0.447 0.000 0.858 26 S CB 1.710 64.547 63.200 -0.603 0.000 1.114 26 S HN 0.250 nan 8.310 nan 0.000 0.468 27 Y N 1.232 121.116 120.300 -0.693 0.000 2.349 27 Y HA 0.562 5.112 4.550 0.001 0.000 0.324 27 Y C -0.847 174.841 175.900 -0.352 0.000 1.005 27 Y CA -0.142 57.623 58.100 -0.557 0.000 1.240 27 Y CB 1.317 39.308 38.460 -0.783 0.000 1.117 27 Y HN 0.837 nan 8.280 nan 0.000 0.463 28 T N 5.755 119.870 114.554 -0.731 0.000 2.867 28 T HA 0.406 4.756 4.350 -0.000 0.000 0.282 28 T C -1.075 173.218 174.700 -0.678 0.000 1.000 28 T CA -0.707 61.072 62.100 -0.535 0.000 1.042 28 T CB 1.513 70.189 68.868 -0.319 0.000 0.973 28 T HN 0.645 nan 8.240 nan 0.000 0.465 29 E N 0.924 120.881 120.200 -0.405 0.000 2.308 29 E HA 0.512 4.862 4.350 -0.000 0.000 0.275 29 E C -1.517 175.001 176.600 -0.137 0.000 0.890 29 E CA -0.458 55.771 56.400 -0.284 0.000 0.754 29 E CB 2.019 31.625 29.700 -0.156 0.000 1.207 29 E HN 0.520 nan 8.360 nan 0.000 0.426 30 S N 2.860 118.499 115.700 -0.102 0.000 2.526 30 S HA 0.388 4.858 4.470 -0.000 0.000 0.293 30 S C 0.363 174.942 174.600 -0.035 0.000 1.092 30 S CA -0.687 57.475 58.200 -0.062 0.000 0.980 30 S CB 1.041 64.203 63.200 -0.062 0.000 1.048 30 S HN 0.577 nan 8.310 nan 0.000 0.483 31 L N 2.209 123.418 121.223 -0.024 0.000 2.731 31 L HA 0.644 4.984 4.340 -0.000 0.000 0.240 31 L C 0.686 177.549 176.870 -0.013 0.000 1.120 31 L CA -0.210 54.622 54.840 -0.012 0.000 0.913 31 L CB -0.542 41.513 42.059 -0.006 0.000 1.213 31 L HN 0.621 nan 8.230 nan 0.000 0.515 32 A N 1.422 124.232 122.820 -0.018 0.000 2.555 32 A HA 0.389 4.709 4.320 -0.000 0.000 0.233 32 A C 0.925 178.502 177.584 -0.012 0.000 1.060 32 A CA 0.531 52.559 52.037 -0.016 0.000 0.759 32 A CB -0.286 18.701 19.000 -0.020 0.000 0.995 32 A HN 0.496 nan 8.150 nan 0.000 0.506 33 G N 0.315 109.110 108.800 -0.009 0.000 2.340 33 G HA2 0.387 4.347 3.960 -0.000 0.000 0.245 33 G HA3 0.387 4.347 3.960 -0.000 0.000 0.245 33 G C 0.824 175.720 174.900 -0.007 0.000 1.294 33 G CA 0.597 45.693 45.100 -0.006 0.000 0.896 33 G HN 1.100 nan 8.290 nan 0.000 0.522 34 K N 0.060 120.457 120.400 -0.004 0.000 4.528 34 K HA -0.172 4.148 4.320 -0.000 0.000 0.441 34 K C 0.668 177.266 176.600 -0.003 0.000 0.390 34 K CA 1.363 57.648 56.287 -0.003 0.000 1.912 34 K CB -0.784 31.713 32.500 -0.004 0.000 0.729 34 K HN 0.558 nan 8.250 nan 0.000 0.541 35 R N 2.313 122.807 120.500 -0.009 0.000 3.070 35 R HA 0.237 4.577 4.340 -0.000 0.000 0.252 35 R C -0.708 175.581 176.300 -0.019 0.000 1.370 35 R CA 0.001 56.092 56.100 -0.014 0.000 1.482 35 R CB 0.384 30.671 30.300 -0.022 0.000 1.220 35 R HN 0.214 nan 8.270 nan 0.000 0.622 36 E N 2.641 122.833 120.200 -0.013 0.000 2.561 36 E HA 0.248 4.598 4.350 -0.000 0.000 0.225 36 E C 0.221 176.810 176.600 -0.018 0.000 1.035 36 E CA -0.119 56.272 56.400 -0.016 0.000 0.904 36 E CB 0.685 30.380 29.700 -0.008 0.000 1.291 36 E HN 0.385 nan 8.360 nan 0.000 0.444 37 M N -0.929 118.651 119.600 -0.034 0.000 2.752 37 M HA 0.931 5.411 4.480 -0.000 0.000 0.285 37 M C -0.839 175.408 176.300 -0.088 0.000 1.140 37 M CA -1.493 53.783 55.300 -0.040 0.000 0.767 37 M CB 1.481 34.063 32.600 -0.031 0.000 1.736 37 M HN 0.032 nan 8.290 nan 0.000 0.452 38 A N 0.952 123.705 122.820 -0.110 0.000 2.437 38 A HA 0.787 5.107 4.320 -0.000 0.000 0.293 38 A C -1.438 176.027 177.584 -0.200 0.000 1.038 38 A CA -0.565 51.335 52.037 -0.228 0.000 0.708 38 A CB 0.906 19.802 19.000 -0.172 0.000 1.251 38 A HN 0.734 nan 8.150 nan 0.000 0.409 39 I N 3.165 123.562 120.570 -0.289 0.000 2.377 39 I HA 0.557 4.727 4.170 -0.000 0.000 0.293 39 I C -0.117 175.853 176.117 -0.246 0.000 0.987 39 I CA -0.579 60.602 61.300 -0.199 0.000 1.185 39 I CB 1.789 39.690 38.000 -0.165 0.000 1.341 39 I HN 0.676 nan 8.210 nan 0.000 0.455 40 I N 2.440 122.939 120.570 -0.118 0.000 2.433 40 I HA 0.670 4.840 4.170 -0.000 0.000 0.292 40 I C -0.355 175.696 176.117 -0.109 0.000 1.001 40 I CA 0.061 61.285 61.300 -0.126 0.000 1.119 40 I CB 1.963 39.931 38.000 -0.053 0.000 1.289 40 I HN 0.412 nan 8.210 nan 0.000 0.438 41 T N 4.689 119.095 114.554 -0.248 0.000 2.864 41 T HA 0.727 5.077 4.350 -0.000 0.000 0.276 41 T C -1.128 173.396 174.700 -0.293 0.000 1.006 41 T CA -0.302 61.711 62.100 -0.145 0.000 0.970 41 T CB 0.927 69.678 68.868 -0.195 0.000 1.420 41 T HN 0.501 nan 8.240 nan 0.000 0.601 42 F N -0.657 119.481 119.950 0.313 0.000 2.703 42 F HA 0.372 4.899 4.527 -0.000 0.000 0.308 42 F C 0.543 176.542 175.800 0.331 0.000 1.126 42 F CA -0.926 57.261 58.000 0.311 0.000 0.959 42 F CB 1.778 40.899 39.000 0.202 0.000 1.297 42 F HN 0.341 nan 8.300 nan 0.000 0.441 43 K N 0.099 120.645 120.400 0.243 0.000 2.228 43 K HA 0.059 4.379 4.320 -0.000 0.000 0.202 43 K C -0.192 176.411 176.600 0.004 0.000 1.051 43 K CA 0.954 57.141 56.287 -0.167 0.000 0.960 43 K CB -0.125 32.160 32.500 -0.359 0.000 0.743 43 K HN 0.417 nan 8.250 nan 0.000 0.458 44 N N 0.073 118.830 118.700 0.095 0.000 3.114 44 N HA 0.193 4.933 4.740 -0.000 0.000 0.289 44 N C 0.011 175.585 175.510 0.107 0.000 1.519 44 N CA -0.009 53.083 53.050 0.070 0.000 1.026 44 N CB 1.359 39.867 38.487 0.035 0.000 1.306 44 N HN 0.178 nan 8.380 nan 0.000 0.495 45 G N 0.763 109.641 108.800 0.130 0.000 2.335 45 G HA2 -0.424 3.536 3.960 -0.000 0.000 0.264 45 G HA3 -0.424 3.536 3.960 -0.000 0.000 0.264 45 G C 0.579 175.537 174.900 0.097 0.000 0.990 45 G CA 0.673 45.841 45.100 0.114 0.000 0.647 45 G HN 0.743 nan 8.290 nan 0.000 0.561 46 A N 0.090 123.014 122.820 0.172 0.000 2.566 46 A HA 0.484 4.804 4.320 -0.000 0.000 0.245 46 A C 0.455 178.066 177.584 0.046 0.000 1.056 46 A CA 0.653 52.732 52.037 0.070 0.000 0.757 46 A CB 0.075 19.269 19.000 0.324 0.000 0.979 46 A HN 0.777 nan 8.150 nan 0.000 0.508 47 I N 2.524 122.804 120.570 -0.484 0.000 2.466 47 I HA 0.537 4.707 4.170 -0.000 0.000 0.289 47 I C -1.053 174.694 176.117 -0.617 0.000 1.026 47 I CA -0.105 60.987 61.300 -0.346 0.000 1.078 47 I CB 1.541 39.412 38.000 -0.216 0.000 1.249 47 I HN 0.624 nan 8.210 nan 0.000 0.429 48 F N 3.449 123.381 119.950 -0.029 0.000 2.650 48 F HA 0.569 5.096 4.527 -0.000 0.000 0.320 48 F C -0.411 175.378 175.800 -0.018 0.000 1.091 48 F CA -0.743 57.240 58.000 -0.028 0.000 0.962 48 F CB 1.829 40.805 39.000 -0.040 0.000 1.363 48 F HN 0.371 nan 8.300 nan 0.000 0.482 49 Q N -0.498 119.436 119.800 0.222 0.000 2.456 49 Q HA 0.796 5.136 4.340 -0.000 0.000 0.284 49 Q C -2.066 174.001 176.000 0.112 0.000 1.061 49 Q CA -1.145 54.724 55.803 0.112 0.000 0.799 49 Q CB 2.692 31.480 28.738 0.082 0.000 1.445 49 Q HN 0.382 nan 8.270 nan 0.000 0.411 50 V N 1.957 121.910 119.914 0.065 0.000 2.284 50 V HA 0.210 4.330 4.120 -0.000 0.000 0.274 50 V C -0.198 175.931 176.094 0.059 0.000 1.023 50 V CA -0.513 61.824 62.300 0.062 0.000 0.808 50 V CB 0.840 32.682 31.823 0.031 0.000 1.035 50 V HN 0.735 nan 8.190 nan 0.000 0.445 51 E N 2.074 122.339 120.200 0.109 0.000 2.461 51 E HA 0.088 4.438 4.350 -0.000 0.000 0.263 51 E C -0.300 176.323 176.600 0.038 0.000 1.143 51 E CA -0.057 56.404 56.400 0.102 0.000 0.994 51 E CB 0.913 30.728 29.700 0.191 0.000 0.973 51 E HN 0.481 nan 8.360 nan 0.000 0.457 52 V N 2.437 122.380 119.914 0.049 0.000 2.649 52 V HA 0.162 4.282 4.120 -0.000 0.000 0.292 52 V C -2.163 173.961 176.094 0.051 0.000 1.055 52 V CA -1.773 60.545 62.300 0.030 0.000 1.023 52 V CB 0.694 32.535 31.823 0.031 0.000 0.992 52 V HN 0.591 nan 8.190 nan 0.000 0.480 53 P HA 0.327 nan 4.420 nan 0.000 0.271 53 P C -0.392 176.994 177.300 0.143 0.000 1.220 53 P CA 0.258 63.387 63.100 0.048 0.000 0.768 53 P CB 0.698 32.397 31.700 -0.002 0.000 0.848 54 S N 0.614 116.483 115.700 0.282 0.000 2.755 54 S HA 0.492 4.962 4.470 -0.000 0.000 0.286 54 S C -0.697 173.926 174.600 0.038 0.000 1.207 54 S CA -0.907 57.374 58.200 0.135 0.000 0.892 54 S CB 0.294 63.555 63.200 0.102 0.000 1.240 54 S HN 0.198 nan 8.310 nan 0.000 0.525 55 S N 1.483 117.152 115.700 -0.052 0.000 2.580 55 S HA 0.446 4.916 4.470 -0.000 0.000 0.274 55 S C 0.665 175.101 174.600 -0.274 0.000 1.329 55 S CA 0.296 58.430 58.200 -0.109 0.000 1.036 55 S CB 0.516 63.665 63.200 -0.085 0.000 0.919 55 S HN 1.123 nan 8.310 nan 0.000 0.515 56 Q N -0.707 118.907 119.800 -0.310 0.000 2.942 56 Q HA -0.190 4.150 4.340 -0.000 0.000 0.162 56 Q C -0.809 174.794 176.000 -0.663 0.000 0.610 56 Q CA 1.120 56.614 55.803 -0.515 0.000 1.182 56 Q CB -1.491 26.837 28.738 -0.683 0.000 0.917 56 Q HN 0.725 nan 8.270 nan 0.000 1.114 57 H N 1.051 120.076 119.070 -0.076 0.000 2.547 57 H HA 0.596 5.152 4.556 0.000 0.000 0.342 57 H C 0.653 175.974 175.328 -0.012 0.000 1.048 57 H CA -0.220 55.805 56.048 -0.038 0.000 1.204 57 H CB 1.048 30.798 29.762 -0.019 0.000 1.493 57 H HN 0.300 nan 8.280 nan 0.000 0.511 58 I N 0.478 121.118 120.570 0.116 0.000 3.521 58 I HA 0.086 4.256 4.170 -0.000 0.000 0.223 58 I C 1.087 177.254 176.117 0.084 0.000 1.379 58 I CA -0.584 60.762 61.300 0.077 0.000 0.721 58 I CB 0.501 38.540 38.000 0.065 0.000 1.787 58 I HN 0.316 nan 8.210 nan 0.000 0.883 59 D N 0.474 120.910 120.400 0.061 0.000 2.162 59 D HA -0.092 4.547 4.640 -0.000 0.000 0.205 59 D C 2.308 178.638 176.300 0.050 0.000 0.964 59 D CA 1.694 55.724 54.000 0.049 0.000 0.847 59 D CB -0.244 40.578 40.800 0.037 0.000 0.988 59 D HN 0.633 nan 8.370 nan 0.000 0.480 60 S N 1.064 116.798 115.700 0.058 0.000 2.356 60 S HA -0.179 4.291 4.470 -0.000 0.000 0.223 60 S C 1.919 176.559 174.600 0.067 0.000 1.032 60 S CA 0.792 59.028 58.200 0.060 0.000 1.005 60 S CB -0.561 62.679 63.200 0.065 0.000 0.867 60 S HN 0.230 nan 8.310 nan 0.000 0.449 61 Q N 0.946 120.799 119.800 0.089 0.000 2.364 61 Q HA 0.025 4.365 4.340 -0.000 0.000 0.207 61 Q C 2.042 178.060 176.000 0.030 0.000 0.970 61 Q CA 0.798 56.659 55.803 0.096 0.000 0.888 61 Q CB -0.107 28.741 28.738 0.183 0.000 0.951 61 Q HN 0.622 nan 8.270 nan 0.000 0.469 62 K N 0.582 121.001 120.400 0.031 0.000 2.116 62 K HA -0.060 4.259 4.320 -0.000 0.000 0.203 62 K C 1.829 178.428 176.600 -0.001 0.000 1.052 62 K CA 0.673 56.961 56.287 0.002 0.000 0.952 62 K CB 0.036 32.548 32.500 0.020 0.000 0.729 62 K HN 0.064 nan 8.250 nan 0.000 0.446 63 K N 1.135 121.542 120.400 0.013 0.000 2.001 63 K HA -0.055 4.265 4.320 -0.000 0.000 0.208 63 K C 2.249 178.855 176.600 0.010 0.000 1.048 63 K CA 1.152 57.447 56.287 0.012 0.000 0.932 63 K CB -0.205 32.306 32.500 0.018 0.000 0.715 63 K HN 0.099 nan 8.250 nan 0.000 0.437 64 A N 1.134 123.963 122.820 0.016 0.000 2.042 64 A HA -0.201 4.118 4.320 -0.000 0.000 0.222 64 A C 1.995 179.582 177.584 0.005 0.000 1.167 64 A CA 1.562 53.609 52.037 0.017 0.000 0.649 64 A CB -0.685 18.336 19.000 0.035 0.000 0.809 64 A HN 0.264 nan 8.150 nan 0.000 0.457 65 I N -1.353 119.210 120.570 -0.011 0.000 2.584 65 I HA -0.077 4.093 4.170 -0.000 0.000 0.255 65 I C 2.298 178.411 176.117 -0.006 0.000 1.145 65 I CA 0.609 61.896 61.300 -0.021 0.000 1.462 65 I CB -0.223 37.731 38.000 -0.076 0.000 1.102 65 I HN 0.149 nan 8.210 nan 0.000 0.433 66 E N 1.100 121.298 120.200 -0.004 0.000 2.072 66 E HA -0.126 4.224 4.350 -0.000 0.000 0.191 66 E C 1.691 178.298 176.600 0.013 0.000 0.985 66 E CA 0.983 57.387 56.400 0.006 0.000 0.801 66 E CB -0.182 29.520 29.700 0.005 0.000 0.750 66 E HN 0.265 nan 8.360 nan 0.000 0.452 67 R N 0.063 120.569 120.500 0.010 0.000 3.732 67 R HA 0.120 4.460 4.340 -0.000 0.000 0.258 67 R C 1.029 177.335 176.300 0.010 0.000 1.661 67 R CA 0.038 56.144 56.100 0.011 0.000 1.424 67 R CB -0.122 30.184 30.300 0.009 0.000 1.308 67 R HN 0.040 nan 8.270 nan 0.000 0.634 68 M N -1.893 117.717 119.600 0.016 0.000 1.968 68 M HA 0.173 4.653 4.480 -0.000 0.000 0.349 68 M C 0.176 176.499 176.300 0.039 0.000 0.870 68 M CA 0.706 56.015 55.300 0.016 0.000 1.157 68 M CB 0.728 33.328 32.600 0.001 0.000 2.210 68 M HN -0.140 nan 8.290 nan 0.000 0.760 69 K N 0.114 120.544 120.400 0.051 0.000 2.400 69 K HA 0.100 4.420 4.320 -0.000 0.000 0.194 69 K C 0.480 177.133 176.600 0.088 0.000 1.033 69 K CA 0.705 57.052 56.287 0.099 0.000 1.021 69 K CB 0.216 32.772 32.500 0.093 0.000 0.808 69 K HN 0.295 nan 8.250 nan 0.000 0.505 70 D N 0.416 120.841 120.400 0.042 0.000 2.137 70 D HA -0.060 4.580 4.640 -0.000 0.000 0.202 70 D C 1.621 177.918 176.300 -0.004 0.000 0.970 70 D CA 1.223 55.231 54.000 0.013 0.000 0.837 70 D CB 0.054 40.859 40.800 0.008 0.000 0.981 70 D HN 0.004 nan 8.370 nan 0.000 0.475 71 T N 0.636 115.196 114.554 0.010 0.000 2.942 71 T HA 0.072 4.421 4.350 -0.000 0.000 0.265 71 T C 2.129 176.841 174.700 0.020 0.000 1.062 71 T CA 0.329 62.434 62.100 0.008 0.000 1.139 71 T CB 0.118 68.991 68.868 0.010 0.000 0.883 71 T HN 0.064 nan 8.240 nan 0.000 0.468 72 L N 0.392 121.646 121.223 0.052 0.000 2.007 72 L HA 0.037 4.377 4.340 -0.000 0.000 0.205 72 L C 2.860 179.724 176.870 -0.010 0.000 1.073 72 L CA 1.071 55.968 54.840 0.095 0.000 0.744 72 L CB -0.574 41.597 42.059 0.187 0.000 0.898 72 L HN 0.097 nan 8.230 nan 0.000 0.435 73 R N 0.431 120.804 120.500 -0.211 0.000 2.179 73 R HA -0.289 4.050 4.340 -0.000 0.000 0.238 73 R C 2.252 178.413 176.300 -0.232 0.000 1.119 73 R CA 2.502 58.236 56.100 -0.610 0.000 0.915 73 R CB -0.614 29.415 30.300 -0.453 0.000 0.870 73 R HN 0.184 nan 8.270 nan 0.000 0.432 74 I N 0.835 121.333 120.570 -0.120 0.000 2.493 74 I HA -0.133 4.037 4.170 -0.000 0.000 0.254 74 I C 2.122 178.212 176.117 -0.044 0.000 1.160 74 I CA 1.349 62.606 61.300 -0.071 0.000 1.445 74 I CB -0.503 37.465 38.000 -0.053 0.000 1.086 74 I HN 0.336 nan 8.210 nan 0.000 0.433 75 A N -0.875 121.937 122.820 -0.013 0.000 2.015 75 A HA -0.257 4.063 4.320 -0.000 0.000 0.219 75 A C 2.293 179.885 177.584 0.014 0.000 1.163 75 A CA 1.668 53.711 52.037 0.011 0.000 0.646 75 A CB -0.965 18.062 19.000 0.045 0.000 0.806 75 A HN 0.569 nan 8.150 nan 0.000 0.448 76 Y N 0.195 120.443 120.300 -0.087 0.000 2.153 76 Y HA 0.007 4.557 4.550 -0.001 0.000 0.289 76 Y C 1.919 177.774 175.900 -0.074 0.000 1.119 76 Y CA 1.598 59.649 58.100 -0.082 0.000 1.116 76 Y CB -0.329 38.062 38.460 -0.116 0.000 1.004 76 Y HN 0.171 nan 8.280 nan 0.000 0.501 77 L N -0.762 120.303 121.223 -0.263 0.000 2.017 77 L HA -0.219 4.121 4.340 -0.000 0.000 0.208 77 L C 2.351 179.083 176.870 -0.229 0.000 1.073 77 L CA 1.899 56.570 54.840 -0.282 0.000 0.745 77 L CB -1.069 40.924 42.059 -0.111 0.000 0.894 77 L HN 0.151 nan 8.230 nan 0.000 0.432 78 T N -1.077 113.390 114.554 -0.146 0.000 2.946 78 T HA -0.200 4.150 4.350 -0.000 0.000 0.271 78 T C 0.956 175.589 174.700 -0.112 0.000 1.104 78 T CA 1.038 63.077 62.100 -0.101 0.000 1.114 78 T CB -0.146 68.684 68.868 -0.062 0.000 0.867 78 T HN 0.394 nan 8.240 nan 0.000 0.513 79 E N -1.372 118.729 120.200 -0.165 0.000 3.927 79 E HA -0.196 4.153 4.350 -0.000 0.000 0.330 79 E C 0.471 177.035 176.600 -0.061 0.000 0.751 79 E CA 0.243 56.554 56.400 -0.148 0.000 1.254 79 E CB -1.708 27.918 29.700 -0.123 0.000 1.643 79 E HN 0.662 nan 8.360 nan 0.000 0.430 80 A N 1.357 124.155 122.820 -0.036 0.000 2.644 80 A HA -0.046 4.273 4.320 -0.000 0.000 0.230 80 A C 0.551 178.156 177.584 0.035 0.000 1.080 80 A CA 1.082 53.120 52.037 0.001 0.000 0.773 80 A CB 0.254 19.259 19.000 0.009 0.000 1.007 80 A HN 0.170 nan 8.150 nan 0.000 0.512 81 K N 1.389 121.812 120.400 0.039 0.000 2.263 81 K HA 0.479 4.799 4.320 -0.000 0.000 0.272 81 K C -1.182 175.460 176.600 0.070 0.000 1.033 81 K CA -0.419 55.904 56.287 0.061 0.000 0.884 81 K CB 0.835 33.359 32.500 0.040 0.000 1.107 81 K HN 0.460 nan 8.250 nan 0.000 0.460 82 V N 4.521 124.507 119.914 0.120 0.000 2.432 82 V HA 0.091 4.211 4.120 -0.000 0.000 0.275 82 V C 1.353 177.480 176.094 0.055 0.000 1.043 82 V CA -0.310 62.057 62.300 0.112 0.000 0.925 82 V CB 1.224 33.166 31.823 0.198 0.000 0.985 82 V HN 0.906 nan 8.190 nan 0.000 0.466 83 E N 4.135 124.346 120.200 0.019 0.000 2.023 83 E HA 0.122 4.472 4.350 -0.000 0.000 0.195 83 E C 0.302 176.883 176.600 -0.031 0.000 0.964 83 E CA 0.456 56.853 56.400 -0.005 0.000 0.845 83 E CB 0.391 30.087 29.700 -0.006 0.000 0.813 83 E HN 0.587 nan 8.360 nan 0.000 0.476 84 K N 0.639 121.018 120.400 -0.034 0.000 2.397 84 K HA 0.438 4.758 4.320 -0.000 0.000 0.253 84 K C -1.199 175.362 176.600 -0.066 0.000 0.932 84 K CA -0.373 55.889 56.287 -0.042 0.000 0.795 84 K CB 1.896 34.379 32.500 -0.029 0.000 1.159 84 K HN 0.128 nan 8.250 nan 0.000 0.424 85 L N 2.361 123.527 121.223 -0.094 0.000 2.329 85 L HA 0.464 4.804 4.340 -0.000 0.000 0.279 85 L C -0.557 176.270 176.870 -0.072 0.000 1.014 85 L CA -1.017 53.725 54.840 -0.164 0.000 0.814 85 L CB 1.803 43.613 42.059 -0.414 0.000 1.257 85 L HN 0.687 nan 8.230 nan 0.000 0.424 86 c N 3.095 121.628 118.600 -0.111 0.000 2.239 86 c HA 0.639 5.209 4.570 -0.000 0.000 0.325 86 c C 0.630 174.626 174.090 -0.157 0.000 1.231 86 c CA -0.429 55.849 56.329 -0.085 0.000 1.652 86 c CB -0.230 42.206 42.510 -0.123 0.000 2.284 86 c HN 0.838 nan 8.230 nan 0.000 0.499 87 T N 4.356 118.935 114.554 0.042 0.000 2.824 87 T HA 0.457 4.807 4.350 -0.000 0.000 0.280 87 T C -0.477 174.284 174.700 0.101 0.000 0.995 87 T CA -0.445 61.709 62.100 0.090 0.000 1.009 87 T CB 0.773 69.920 68.868 0.465 0.000 0.955 87 T HN 0.775 nan 8.240 nan 0.000 0.452 88 W N 4.686 126.035 121.300 0.081 0.000 2.507 88 W HA 0.206 4.866 4.660 -0.001 0.000 0.334 88 W C 0.654 177.132 176.519 -0.068 0.000 1.165 88 W CA -0.974 56.370 57.345 -0.002 0.000 1.460 88 W CB -0.367 29.082 29.460 -0.018 0.000 1.404 88 W HN 0.923 nan 8.180 nan 0.000 0.435 89 N N 0.967 119.694 118.700 0.043 0.000 2.314 89 N HA -0.143 4.597 4.740 -0.000 0.000 0.200 89 N C 0.516 175.906 175.510 -0.199 0.000 1.135 89 N CA -0.005 52.832 53.050 -0.354 0.000 0.835 89 N CB -0.935 37.363 38.487 -0.315 0.000 0.989 89 N HN 0.526 nan 8.380 nan 0.000 0.478 90 N N -0.404 118.269 118.700 -0.045 0.000 2.449 90 N HA -0.015 4.725 4.740 -0.000 0.000 0.191 90 N C -0.280 175.211 175.510 -0.030 0.000 1.161 90 N CA -0.146 52.887 53.050 -0.029 0.000 0.863 90 N CB 0.226 38.710 38.487 -0.006 0.000 0.980 90 N HN 0.082 nan 8.380 nan 0.000 0.458 91 K N 0.250 120.623 120.400 -0.045 0.000 2.346 91 K HA 0.430 4.750 4.320 -0.000 0.000 0.238 91 K C -0.882 175.733 176.600 0.025 0.000 1.039 91 K CA -0.635 55.656 56.287 0.006 0.000 0.861 91 K CB 1.973 34.511 32.500 0.062 0.000 1.278 91 K HN -0.104 nan 8.250 nan 0.000 0.460 92 T N 2.067 116.658 114.554 0.063 0.000 3.335 92 T HA 0.294 4.644 4.350 -0.000 0.000 0.321 92 T C -2.665 172.072 174.700 0.061 0.000 0.960 92 T CA -1.138 61.012 62.100 0.083 0.000 1.034 92 T CB 1.485 70.387 68.868 0.057 0.000 1.040 92 T HN 0.309 nan 8.240 nan 0.000 0.454 93 P HA 0.351 nan 4.420 nan 0.000 0.275 93 P C -0.128 177.288 177.300 0.193 0.000 1.228 93 P CA -0.474 62.677 63.100 0.085 0.000 0.786 93 P CB 0.282 31.994 31.700 0.021 0.000 0.927 94 H N 0.192 119.290 119.070 0.047 0.000 3.134 94 H HA 0.187 4.742 4.556 -0.000 0.000 0.326 94 H C 0.518 175.988 175.328 0.237 0.000 1.017 94 H CA 0.787 56.941 56.048 0.175 0.000 1.359 94 H CB -0.103 29.809 29.762 0.249 0.000 1.300 94 H HN 0.427 nan 8.280 nan 0.000 0.596 95 A N 4.048 127.088 122.820 0.367 0.000 2.306 95 A HA 0.467 4.787 4.320 -0.000 0.000 0.314 95 A C 0.002 177.696 177.584 0.184 0.000 1.164 95 A CA -0.739 51.497 52.037 0.332 0.000 0.822 95 A CB 0.410 19.673 19.000 0.438 0.000 1.130 95 A HN 0.665 nan 8.150 nan 0.000 0.496 96 I N 1.603 122.206 120.570 0.055 0.000 2.529 96 I HA 0.269 4.438 4.170 -0.000 0.000 0.284 96 I C 1.267 177.112 176.117 -0.452 0.000 1.082 96 I CA 0.445 61.641 61.300 -0.172 0.000 1.406 96 I CB 1.521 39.443 38.000 -0.131 0.000 1.405 96 I HN 0.772 nan 8.210 nan 0.000 0.548 97 A N 4.953 127.349 122.820 -0.707 0.000 2.026 97 A HA 0.764 5.084 4.320 -0.000 0.000 0.201 97 A C 0.730 178.032 177.584 -0.470 0.000 1.318 97 A CA 0.638 52.071 52.037 -1.007 0.000 0.857 97 A CB 0.303 18.471 19.000 -1.386 0.000 0.939 97 A HN 0.737 nan 8.150 nan 0.000 0.476 98 A N -0.611 122.013 122.820 -0.326 0.000 2.547 98 A HA 0.657 4.977 4.320 -0.000 0.000 0.297 98 A C -1.716 175.781 177.584 -0.146 0.000 1.056 98 A CA -0.277 51.650 52.037 -0.183 0.000 0.688 98 A CB 1.067 19.982 19.000 -0.143 0.000 1.282 98 A HN 0.496 nan 8.150 nan 0.000 0.400 99 I N 1.488 122.001 120.570 -0.094 0.000 2.647 99 I HA 0.748 4.918 4.170 -0.000 0.000 0.295 99 I C -0.198 175.894 176.117 -0.041 0.000 1.078 99 I CA -0.567 60.691 61.300 -0.069 0.000 1.048 99 I CB 2.259 40.228 38.000 -0.051 0.000 1.239 99 I HN 0.919 nan 8.210 nan 0.000 0.421 100 S N 7.501 123.182 115.700 -0.033 0.000 2.733 100 S HA 0.730 5.200 4.470 -0.000 0.000 0.294 100 S C -0.956 173.640 174.600 -0.007 0.000 1.149 100 S CA -0.870 57.320 58.200 -0.018 0.000 1.034 100 S CB 0.939 64.129 63.200 -0.018 0.000 1.015 100 S HN 0.493 nan 8.310 nan 0.000 0.486 101 M N 3.485 123.084 119.600 -0.001 0.000 2.268 101 M HA 0.790 5.270 4.480 -0.000 0.000 0.344 101 M C -0.038 176.264 176.300 0.004 0.000 1.106 101 M CA -0.549 54.755 55.300 0.008 0.000 1.010 101 M CB 1.718 34.324 32.600 0.010 0.000 1.649 101 M HN 0.910 nan 8.290 nan 0.000 0.443 102 A N 3.385 126.209 122.820 0.006 0.000 2.552 102 A HA 0.969 5.289 4.320 -0.000 0.000 0.288 102 A C -0.783 176.804 177.584 0.005 0.000 1.193 102 A CA -0.427 51.611 52.037 0.003 0.000 0.713 102 A CB 2.046 21.047 19.000 0.001 0.000 1.305 102 A HN 1.110 nan 8.150 nan 0.000 0.424 103 N N 0.000 118.702 118.700 0.003 0.000 1.763 103 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 103 N CA 0.000 53.051 53.050 0.003 0.000 0.885 103 N CB 0.000 38.490 38.487 0.005 0.000 1.341 103 N HN 0.000 nan 8.380 nan 0.000 0.667