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 1htl_1_D DATA FIRST_RESID 1 DATA SEQUENCE APQTITELcS EYRNTQIYTI NDKILSYTES MAGKREMVII TFKSGETFQV DATA SEQUENCE EVPGSQHIDS QKKAIERMKD TLRITYLTET KIDKLcVWNN KTPNSIAAIS DATA SEQUENCE MKN 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 0.000 177.591 177.584 0.012 0.000 1.274 1 A CA 0.000 52.047 52.037 0.016 0.000 0.836 1 A CB 0.000 19.012 19.000 0.019 0.000 0.831 2 P HA 0.681 nan 4.420 nan 0.000 0.279 2 P C 0.190 177.496 177.300 0.010 0.000 1.276 2 P CA -0.445 62.661 63.100 0.011 0.000 0.801 2 P CB 0.620 32.330 31.700 0.018 0.000 1.127 3 Q N -1.178 118.625 119.800 0.005 0.000 2.211 3 Q HA 0.143 4.483 4.340 -0.001 0.000 0.242 3 Q C -0.079 175.921 176.000 -0.000 0.000 0.825 3 Q CA 0.244 56.049 55.803 0.003 0.000 0.951 3 Q CB 0.786 29.524 28.738 0.000 0.000 1.130 3 Q HN 0.701 nan 8.270 nan 0.000 0.496 4 T N -3.121 111.432 114.554 -0.001 0.000 2.901 4 T HA 0.410 4.759 4.350 -0.001 0.000 0.293 4 T C 0.644 175.340 174.700 -0.007 0.000 1.084 4 T CA -0.788 61.308 62.100 -0.006 0.000 1.008 4 T CB 1.504 70.366 68.868 -0.010 0.000 1.170 4 T HN 0.074 nan 8.240 nan 0.000 0.509 5 I N 0.843 121.403 120.570 -0.016 0.000 2.361 5 I HA -0.143 4.026 4.170 -0.001 0.000 0.251 5 I C 2.147 178.250 176.117 -0.024 0.000 1.133 5 I CA 1.573 62.859 61.300 -0.024 0.000 1.413 5 I CB -0.191 37.787 38.000 -0.037 0.000 1.073 5 I HN 0.888 nan 8.210 nan 0.000 0.424 6 T N -0.124 114.416 114.554 -0.023 0.000 2.821 6 T HA -0.139 4.211 4.350 -0.001 0.000 0.267 6 T C 1.632 176.326 174.700 -0.011 0.000 1.046 6 T CA 1.394 63.481 62.100 -0.023 0.000 1.139 6 T CB -0.296 68.557 68.868 -0.025 0.000 0.871 6 T HN 0.484 nan 8.240 nan 0.000 0.454 7 E N 0.687 120.884 120.200 -0.006 0.000 2.152 7 E HA 0.071 4.420 4.350 -0.001 0.000 0.192 7 E C 2.120 178.730 176.600 0.016 0.000 0.983 7 E CA 0.369 56.769 56.400 -0.001 0.000 0.818 7 E CB -0.203 29.496 29.700 -0.002 0.000 0.758 7 E HN 0.344 nan 8.360 nan 0.000 0.467 8 L N 0.425 121.666 121.223 0.030 0.000 2.027 8 L HA -0.198 4.142 4.340 -0.001 0.000 0.206 8 L C 2.562 179.521 176.870 0.149 0.000 1.074 8 L CA 0.993 55.881 54.840 0.081 0.000 0.745 8 L CB -0.218 41.871 42.059 0.050 0.000 0.898 8 L HN 0.287 nan 8.230 nan 0.000 0.433 9 c N -0.408 118.230 118.600 0.063 0.000 2.411 9 c HA -0.142 4.427 4.570 -0.001 0.000 0.279 9 c C 2.901 177.055 174.090 0.108 0.000 1.288 9 c CA 1.378 57.737 56.329 0.051 0.000 1.764 9 c CB -0.906 41.580 42.510 -0.040 0.000 1.974 9 c HN 0.700 nan 8.230 nan 0.000 0.498 10 S N 0.049 115.780 115.700 0.051 0.000 2.603 10 S HA 0.016 4.485 4.470 -0.001 0.000 0.220 10 S C 0.928 175.507 174.600 -0.034 0.000 0.967 10 S CA 0.339 58.548 58.200 0.015 0.000 0.920 10 S CB -0.506 62.690 63.200 -0.006 0.000 0.773 10 S HN 0.773 nan 8.310 nan 0.000 0.529 11 E N 0.158 120.296 120.200 -0.104 0.000 2.476 11 E HA 0.153 4.502 4.350 -0.001 0.000 0.191 11 E C -0.788 175.473 176.600 -0.565 0.000 1.064 11 E CA 0.099 56.307 56.400 -0.321 0.000 0.866 11 E CB 0.021 29.462 29.700 -0.432 0.000 0.952 11 E HN 0.587 nan 8.360 nan 0.000 0.492 12 Y N 0.426 120.733 120.300 0.011 0.000 2.549 12 Y HA 0.420 4.970 4.550 -0.001 0.000 0.339 12 Y C 0.424 176.363 175.900 0.064 0.000 1.053 12 Y CA -1.271 56.860 58.100 0.053 0.000 1.105 12 Y CB 1.147 39.623 38.460 0.026 0.000 1.258 12 Y HN -0.259 nan 8.280 nan 0.000 0.478 13 R N 0.591 121.264 120.500 0.287 0.000 2.404 13 R HA 0.293 4.632 4.340 -0.001 0.000 0.291 13 R C -0.371 176.092 176.300 0.273 0.000 1.025 13 R CA -0.730 55.496 56.100 0.210 0.000 0.991 13 R CB 0.323 30.726 30.300 0.170 0.000 1.053 13 R HN 0.840 nan 8.270 nan 0.000 0.479 14 N N -0.479 118.335 118.700 0.190 0.000 2.735 14 N HA -0.201 4.539 4.740 -0.001 0.000 0.248 14 N C -0.715 174.917 175.510 0.204 0.000 1.083 14 N CA 1.221 54.391 53.050 0.200 0.000 0.703 14 N CB -0.783 37.842 38.487 0.231 0.000 1.005 14 N HN 0.796 nan 8.380 nan 0.000 0.550 15 T N -2.843 111.772 114.554 0.102 0.000 2.948 15 T HA 0.636 4.985 4.350 -0.001 0.000 0.285 15 T C -0.310 174.394 174.700 0.006 0.000 1.019 15 T CA -0.711 61.368 62.100 -0.034 0.000 1.013 15 T CB 2.880 71.656 68.868 -0.153 0.000 1.117 15 T HN 0.221 nan 8.240 nan 0.000 0.533 16 Q N 0.054 119.849 119.800 -0.008 0.000 2.479 16 Q HA 0.445 4.784 4.340 -0.001 0.000 0.276 16 Q C -2.033 173.970 176.000 0.005 0.000 0.989 16 Q CA -0.812 54.991 55.803 0.000 0.000 0.864 16 Q CB 2.147 30.911 28.738 0.044 0.000 1.444 16 Q HN 0.727 nan 8.270 nan 0.000 0.388 17 I N 3.343 123.873 120.570 -0.066 0.000 2.359 17 I HA 0.348 4.518 4.170 -0.001 0.000 0.294 17 I C -1.118 174.935 176.117 -0.107 0.000 0.987 17 I CA -0.472 60.800 61.300 -0.047 0.000 1.225 17 I CB 0.920 38.882 38.000 -0.063 0.000 1.366 17 I HN 0.666 nan 8.210 nan 0.000 0.466 18 Y N 3.397 123.635 120.300 -0.104 0.000 2.364 18 Y HA 0.283 4.833 4.550 -0.001 0.000 0.340 18 Y C 0.547 176.371 175.900 -0.128 0.000 0.975 18 Y CA -0.528 57.519 58.100 -0.087 0.000 1.089 18 Y CB 2.030 40.436 38.460 -0.090 0.000 1.192 18 Y HN 0.372 nan 8.280 nan 0.000 0.454 19 T N 5.219 119.786 114.554 0.021 0.000 2.744 19 T HA 0.290 4.640 4.350 -0.001 0.000 0.291 19 T C 0.902 175.561 174.700 -0.068 0.000 0.957 19 T CA -0.270 61.808 62.100 -0.036 0.000 1.002 19 T CB 0.490 69.335 68.868 -0.039 0.000 0.919 19 T HN 0.445 nan 8.240 nan 0.000 0.468 20 I N 2.389 122.866 120.570 -0.155 0.000 2.900 20 I HA 0.149 4.318 4.170 -0.001 0.000 0.251 20 I C 1.432 177.447 176.117 -0.170 0.000 1.102 20 I CA 0.414 61.545 61.300 -0.282 0.000 1.457 20 I CB -1.186 36.464 38.000 -0.584 0.000 1.285 20 I HN 0.643 nan 8.210 nan 0.000 0.459 21 N N 2.197 120.825 118.700 -0.119 0.000 2.735 21 N HA -0.207 4.533 4.740 -0.001 0.000 0.248 21 N C -0.692 174.798 175.510 -0.033 0.000 1.083 21 N CA 0.853 53.869 53.050 -0.056 0.000 0.703 21 N CB -0.855 37.608 38.487 -0.039 0.000 1.005 21 N HN 0.521 nan 8.380 nan 0.000 0.550 22 D N -0.925 119.456 120.400 -0.033 0.000 2.599 22 D HA 0.341 4.981 4.640 -0.001 0.000 0.252 22 D C -0.841 175.565 176.300 0.176 0.000 1.232 22 D CA -0.555 53.480 54.000 0.058 0.000 0.819 22 D CB 0.935 41.779 40.800 0.073 0.000 1.401 22 D HN 0.325 nan 8.370 nan 0.000 0.429 23 K N 0.903 121.420 120.400 0.195 0.000 2.126 23 K HA 0.499 4.819 4.320 -0.001 0.000 0.257 23 K C 0.140 176.939 176.600 0.331 0.000 1.007 23 K CA -0.599 55.815 56.287 0.212 0.000 0.928 23 K CB 0.946 33.503 32.500 0.095 0.000 1.013 23 K HN 0.338 nan 8.250 nan 0.000 0.473 24 I N 3.337 124.061 120.570 0.257 0.000 2.517 24 I HA -0.101 4.069 4.170 -0.001 0.000 0.285 24 I C 1.220 177.459 176.117 0.203 0.000 1.106 24 I CA -0.330 61.029 61.300 0.098 0.000 1.402 24 I CB 0.665 38.748 38.000 0.137 0.000 1.399 24 I HN 0.689 nan 8.210 nan 0.000 0.535 25 L N 6.163 127.438 121.223 0.087 0.000 2.068 25 L HA 0.044 4.384 4.340 -0.001 0.000 0.204 25 L C 1.006 177.982 176.870 0.177 0.000 1.076 25 L CA 1.423 56.348 54.840 0.142 0.000 0.753 25 L CB -0.061 42.049 42.059 0.085 0.000 0.910 25 L HN 0.675 nan 8.230 nan 0.000 0.439 26 S N -1.853 113.848 115.700 0.001 0.000 2.570 26 S HA 0.509 4.979 4.470 -0.001 0.000 0.286 26 S C -1.329 173.101 174.600 -0.283 0.000 1.099 26 S CA -0.573 57.554 58.200 -0.121 0.000 0.913 26 S CB 1.377 64.519 63.200 -0.095 0.000 1.085 26 S HN 0.238 nan 8.310 nan 0.000 0.480 27 Y N 1.484 121.438 120.300 -0.577 0.000 2.386 27 Y HA 0.607 5.157 4.550 -0.001 0.000 0.334 27 Y C -1.134 174.571 175.900 -0.326 0.000 1.002 27 Y CA -0.201 57.576 58.100 -0.540 0.000 1.068 27 Y CB 2.083 39.986 38.460 -0.928 0.000 1.203 27 Y HN 0.768 nan 8.280 nan 0.000 0.443 28 T N 6.395 120.507 114.554 -0.736 0.000 2.840 28 T HA 0.272 4.621 4.350 -0.001 0.000 0.287 28 T C -1.391 172.907 174.700 -0.671 0.000 0.991 28 T CA -0.723 61.053 62.100 -0.541 0.000 0.964 28 T CB 1.254 69.942 68.868 -0.299 0.000 0.954 28 T HN 0.680 nan 8.240 nan 0.000 0.438 29 E N 2.157 122.047 120.200 -0.515 0.000 2.176 29 E HA 0.549 4.899 4.350 -0.001 0.000 0.267 29 E C -1.065 175.438 176.600 -0.162 0.000 0.893 29 E CA -0.587 55.611 56.400 -0.337 0.000 0.761 29 E CB 1.125 30.719 29.700 -0.178 0.000 1.133 29 E HN 0.558 nan 8.360 nan 0.000 0.409 30 S N 4.732 120.358 115.700 -0.124 0.000 2.594 30 S HA 0.301 4.770 4.470 -0.001 0.000 0.296 30 S C 0.225 174.794 174.600 -0.053 0.000 1.124 30 S CA -0.737 57.415 58.200 -0.080 0.000 1.011 30 S CB 0.878 64.028 63.200 -0.082 0.000 1.016 30 S HN 0.682 nan 8.310 nan 0.000 0.485 31 M N 3.657 123.235 119.600 -0.036 0.000 2.419 31 M HA 0.559 5.038 4.480 -0.001 0.000 0.252 31 M C 0.571 176.856 176.300 -0.024 0.000 1.143 31 M CA -0.565 54.720 55.300 -0.025 0.000 0.985 31 M CB -0.031 32.560 32.600 -0.016 0.000 1.489 31 M HN 0.551 nan 8.290 nan 0.000 0.484 32 A N 1.708 124.511 122.820 -0.029 0.000 2.531 32 A HA 0.503 4.822 4.320 -0.001 0.000 0.236 32 A C 0.901 178.471 177.584 -0.022 0.000 1.062 32 A CA 0.209 52.231 52.037 -0.025 0.000 0.760 32 A CB -0.337 18.645 19.000 -0.029 0.000 0.995 32 A HN 0.641 nan 8.150 nan 0.000 0.501 33 G N 0.537 109.326 108.800 -0.018 0.000 2.265 33 G HA2 0.339 4.299 3.960 -0.001 0.000 0.240 33 G HA3 0.339 4.299 3.960 -0.001 0.000 0.240 33 G C 0.532 175.422 174.900 -0.016 0.000 1.270 33 G CA 0.395 45.485 45.100 -0.016 0.000 0.901 33 G HN 1.029 nan 8.290 nan 0.000 0.507 34 K N -0.054 120.337 120.400 -0.015 0.000 3.274 34 K HA -0.170 4.149 4.320 -0.001 0.000 0.300 34 K C 0.895 177.485 176.600 -0.017 0.000 1.230 34 K CA 1.198 57.476 56.287 -0.014 0.000 0.884 34 K CB -0.401 32.092 32.500 -0.012 0.000 1.242 34 K HN 0.454 nan 8.250 nan 0.000 0.467 35 R N 0.465 120.952 120.500 -0.021 0.000 2.617 35 R HA 0.080 4.419 4.340 -0.001 0.000 0.432 35 R C -1.116 175.164 176.300 -0.033 0.000 1.018 35 R CA -0.205 55.879 56.100 -0.027 0.000 1.077 35 R CB 0.640 30.922 30.300 -0.030 0.000 1.394 35 R HN 0.163 nan 8.270 nan 0.000 0.608 36 E N 2.490 122.672 120.200 -0.030 0.000 2.217 36 E HA 0.269 4.619 4.350 -0.001 0.000 0.279 36 E C 0.630 177.207 176.600 -0.037 0.000 1.068 36 E CA 0.353 56.733 56.400 -0.033 0.000 0.882 36 E CB 0.582 30.266 29.700 -0.028 0.000 1.039 36 E HN 0.240 nan 8.360 nan 0.000 0.418 37 M N -0.862 118.707 119.600 -0.051 0.000 3.015 37 M HA 0.482 4.961 4.480 -0.001 0.000 0.272 37 M C -1.756 174.484 176.300 -0.099 0.000 1.085 37 M CA -1.075 54.192 55.300 -0.055 0.000 0.795 37 M CB 1.173 33.746 32.600 -0.044 0.000 1.632 37 M HN 0.083 nan 8.290 nan 0.000 0.535 38 V N 2.017 121.871 119.914 -0.100 0.000 2.604 38 V HA 0.682 4.801 4.120 -0.001 0.000 0.305 38 V C -0.683 175.316 176.094 -0.157 0.000 1.043 38 V CA -0.486 61.699 62.300 -0.193 0.000 0.888 38 V CB 2.001 33.744 31.823 -0.133 0.000 0.995 38 V HN 0.715 nan 8.190 nan 0.000 0.429 39 I N 5.767 126.194 120.570 -0.238 0.000 2.509 39 I HA 0.629 4.799 4.170 -0.001 0.000 0.293 39 I C -0.556 175.437 176.117 -0.208 0.000 1.020 39 I CA -0.628 60.572 61.300 -0.166 0.000 1.088 39 I CB 1.945 39.849 38.000 -0.160 0.000 1.267 39 I HN 0.619 nan 8.210 nan 0.000 0.430 40 I N 2.245 122.735 120.570 -0.134 0.000 2.828 40 I HA 0.849 5.018 4.170 -0.001 0.000 0.302 40 I C -0.565 175.412 176.117 -0.232 0.000 1.101 40 I CA -0.376 60.811 61.300 -0.188 0.000 1.031 40 I CB 2.536 40.443 38.000 -0.156 0.000 1.231 40 I HN 0.593 nan 8.210 nan 0.000 0.427 41 T N 0.587 114.943 114.554 -0.330 0.000 2.903 41 T HA 0.702 5.051 4.350 -0.001 0.000 0.299 41 T C -1.010 173.472 174.700 -0.364 0.000 1.093 41 T CA -0.534 61.407 62.100 -0.264 0.000 1.002 41 T CB 1.554 70.346 68.868 -0.126 0.000 1.127 41 T HN 0.455 nan 8.240 nan 0.000 0.488 42 F N 1.445 121.443 119.950 0.080 0.000 2.523 42 F HA 0.531 5.057 4.527 -0.001 0.000 0.329 42 F C 1.810 177.648 175.800 0.064 0.000 1.061 42 F CA -1.399 56.658 58.000 0.094 0.000 0.967 42 F CB 1.903 40.978 39.000 0.124 0.000 1.218 42 F HN 0.755 nan 8.300 nan 0.000 0.480 43 K N -0.307 120.241 120.400 0.246 0.000 2.442 43 K HA -0.124 4.195 4.320 -0.001 0.000 0.198 43 K C 1.325 178.002 176.600 0.128 0.000 1.044 43 K CA 1.726 58.100 56.287 0.145 0.000 0.948 43 K CB -0.356 32.214 32.500 0.116 0.000 0.762 43 K HN 0.696 nan 8.250 nan 0.000 0.472 44 S N -0.372 115.427 115.700 0.165 0.000 2.453 44 S HA 0.079 4.549 4.470 -0.001 0.000 0.231 44 S C 1.569 176.230 174.600 0.103 0.000 1.005 44 S CA 0.757 59.029 58.200 0.121 0.000 0.949 44 S CB -0.235 63.041 63.200 0.126 0.000 0.774 44 S HN 0.636 nan 8.310 nan 0.000 0.510 45 G N 0.156 109.025 108.800 0.114 0.000 2.192 45 G HA2 -0.177 3.783 3.960 -0.001 0.000 0.193 45 G HA3 -0.177 3.783 3.960 -0.001 0.000 0.193 45 G C -0.274 174.642 174.900 0.027 0.000 0.999 45 G CA -0.114 45.021 45.100 0.059 0.000 0.659 45 G HN 0.561 nan 8.290 nan 0.000 0.503 46 E N 0.780 121.026 120.200 0.076 0.000 2.366 46 E HA 0.584 4.933 4.350 -0.001 0.000 0.266 46 E C -0.209 176.263 176.600 -0.213 0.000 1.051 46 E CA 0.484 56.834 56.400 -0.083 0.000 0.884 46 E CB 0.960 30.675 29.700 0.026 0.000 1.006 46 E HN 0.100 nan 8.360 nan 0.000 0.417 47 T N 2.736 116.933 114.554 -0.594 0.000 2.928 47 T HA 0.502 4.852 4.350 -0.001 0.000 0.296 47 T C -1.255 172.949 174.700 -0.825 0.000 1.000 47 T CA -0.604 61.196 62.100 -0.501 0.000 0.989 47 T CB 0.291 68.994 68.868 -0.274 0.000 1.005 47 T HN 0.209 nan 8.240 nan 0.000 0.442 48 F N 1.693 121.620 119.950 -0.039 0.000 2.611 48 F HA 0.699 5.225 4.527 -0.001 0.000 0.324 48 F C 0.256 176.037 175.800 -0.032 0.000 1.061 48 F CA -1.033 56.949 58.000 -0.030 0.000 0.954 48 F CB 1.902 40.900 39.000 -0.003 0.000 1.301 48 F HN 0.498 nan 8.300 nan 0.000 0.482 49 Q N -0.343 119.569 119.800 0.187 0.000 2.495 49 Q HA 0.818 5.158 4.340 -0.001 0.000 0.287 49 Q C -2.258 173.814 176.000 0.121 0.000 1.078 49 Q CA -1.068 54.792 55.803 0.095 0.000 0.793 49 Q CB 2.515 31.281 28.738 0.048 0.000 1.459 49 Q HN 0.437 nan 8.270 nan 0.000 0.422 50 V N 2.579 122.539 119.914 0.076 0.000 2.326 50 V HA 0.185 4.305 4.120 -0.001 0.000 0.281 50 V C 0.056 176.188 176.094 0.062 0.000 1.015 50 V CA -0.578 61.774 62.300 0.087 0.000 0.823 50 V CB 0.805 32.664 31.823 0.060 0.000 1.009 50 V HN 0.876 nan 8.190 nan 0.000 0.436 51 E N 4.420 124.679 120.200 0.098 0.000 2.435 51 E HA 0.245 4.594 4.350 -0.001 0.000 0.256 51 E C -0.491 176.129 176.600 0.033 0.000 1.245 51 E CA -0.627 55.821 56.400 0.080 0.000 0.989 51 E CB 0.764 30.540 29.700 0.127 0.000 0.983 51 E HN 0.304 nan 8.360 nan 0.000 0.480 52 V N 2.386 122.320 119.914 0.034 0.000 2.555 52 V HA 0.107 4.227 4.120 -0.001 0.000 0.286 52 V C -1.997 174.086 176.094 -0.019 0.000 1.044 52 V CA -1.332 60.967 62.300 -0.001 0.000 1.026 52 V CB 0.714 32.539 31.823 0.005 0.000 0.981 52 V HN 0.667 nan 8.190 nan 0.000 0.480 53 P HA 0.154 nan 4.420 nan 0.000 0.263 53 P C 0.397 177.682 177.300 -0.025 0.000 1.345 53 P CA 0.598 63.581 63.100 -0.196 0.000 1.119 53 P CB 0.261 31.867 31.700 -0.157 0.000 1.363 54 G N 0.932 109.815 108.800 0.139 0.000 3.019 54 G HA2 0.211 4.171 3.960 -0.001 0.000 0.152 54 G HA3 0.211 4.171 3.960 -0.001 0.000 0.152 54 G C 0.755 175.739 174.900 0.141 0.000 1.320 54 G CA -0.257 44.916 45.100 0.122 0.000 1.013 54 G HN 0.195 nan 8.290 nan 0.000 0.593 55 S N 0.294 116.031 115.700 0.063 0.000 2.517 55 S HA 0.001 4.471 4.470 -0.001 0.000 0.214 55 S C 2.010 176.589 174.600 -0.035 0.000 0.991 55 S CA 0.283 58.497 58.200 0.023 0.000 0.906 55 S CB 0.186 63.385 63.200 -0.002 0.000 0.789 55 S HN 0.629 nan 8.310 nan 0.000 0.513 56 Q N 1.327 121.050 119.800 -0.129 0.000 2.557 56 Q HA -0.020 4.319 4.340 -0.001 0.000 0.217 56 Q C -0.833 174.859 176.000 -0.513 0.000 0.978 56 Q CA 0.833 56.439 55.803 -0.327 0.000 0.950 56 Q CB -0.646 27.831 28.738 -0.435 0.000 0.991 56 Q HN 0.578 nan 8.270 nan 0.000 0.533 57 H N 0.728 119.737 119.070 -0.102 0.000 2.589 57 H HA 0.472 5.028 4.556 -0.001 0.000 0.351 57 H C -0.042 175.265 175.328 -0.036 0.000 1.074 57 H CA -0.923 55.079 56.048 -0.078 0.000 1.203 57 H CB 1.485 31.208 29.762 -0.065 0.000 1.558 57 H HN 0.194 nan 8.280 nan 0.000 0.522 58 I N -0.615 120.012 120.570 0.095 0.000 2.720 58 I HA 0.123 4.292 4.170 -0.001 0.000 0.287 58 I C 0.755 176.916 176.117 0.073 0.000 1.090 58 I CA -0.387 60.953 61.300 0.067 0.000 1.384 58 I CB 1.006 39.043 38.000 0.061 0.000 1.420 58 I HN 0.592 nan 8.210 nan 0.000 0.575 59 D N 2.742 123.171 120.400 0.049 0.000 2.157 59 D HA -0.232 4.408 4.640 -0.001 0.000 0.191 59 D C 2.258 178.579 176.300 0.035 0.000 1.004 59 D CA 2.459 56.481 54.000 0.036 0.000 0.854 59 D CB 0.051 40.866 40.800 0.025 0.000 0.936 59 D HN 0.867 nan 8.370 nan 0.000 0.446 60 S N 0.518 116.243 115.700 0.043 0.000 2.420 60 S HA -0.229 4.240 4.470 -0.001 0.000 0.237 60 S C 1.818 176.445 174.600 0.045 0.000 1.023 60 S CA 0.933 59.158 58.200 0.042 0.000 0.991 60 S CB -0.430 62.800 63.200 0.051 0.000 0.792 60 S HN 0.367 nan 8.310 nan 0.000 0.488 61 Q N 0.793 120.629 119.800 0.060 0.000 2.224 61 Q HA -0.012 4.327 4.340 -0.001 0.000 0.203 61 Q C 1.977 177.977 176.000 -0.000 0.000 0.970 61 Q CA 1.105 56.945 55.803 0.063 0.000 0.865 61 Q CB -0.181 28.639 28.738 0.135 0.000 0.922 61 Q HN 0.476 nan 8.270 nan 0.000 0.445 62 K N 1.333 121.719 120.400 -0.023 0.000 2.113 62 K HA -0.213 4.106 4.320 -0.001 0.000 0.208 62 K C 1.836 178.416 176.600 -0.034 0.000 1.047 62 K CA 1.712 57.965 56.287 -0.058 0.000 0.928 62 K CB -0.046 32.429 32.500 -0.041 0.000 0.716 62 K HN 0.221 nan 8.250 nan 0.000 0.446 63 K N -0.756 119.639 120.400 -0.009 0.000 2.305 63 K HA 0.175 4.495 4.320 -0.001 0.000 0.199 63 K C 1.898 178.501 176.600 0.005 0.000 1.047 63 K CA 1.039 57.325 56.287 -0.001 0.000 0.976 63 K CB 0.074 32.578 32.500 0.006 0.000 0.765 63 K HN 0.032 nan 8.250 nan 0.000 0.474 64 A N 1.447 124.274 122.820 0.012 0.000 1.970 64 A HA 0.118 4.437 4.320 -0.001 0.000 0.216 64 A C 2.096 179.692 177.584 0.019 0.000 1.170 64 A CA 0.633 52.684 52.037 0.024 0.000 0.645 64 A CB -0.486 18.540 19.000 0.044 0.000 0.816 64 A HN 0.276 nan 8.150 nan 0.000 0.447 65 I N -0.220 120.347 120.570 -0.005 0.000 2.202 65 I HA -0.192 3.977 4.170 -0.001 0.000 0.242 65 I C 2.341 178.455 176.117 -0.006 0.000 1.091 65 I CA 1.187 62.475 61.300 -0.019 0.000 1.368 65 I CB -0.384 37.554 38.000 -0.104 0.000 1.058 65 I HN 0.286 nan 8.210 nan 0.000 0.410 66 E N 0.635 120.828 120.200 -0.011 0.000 2.110 66 E HA -0.247 4.102 4.350 -0.001 0.000 0.193 66 E C 2.118 178.727 176.600 0.014 0.000 0.988 66 E CA 1.010 57.410 56.400 0.000 0.000 0.804 66 E CB -0.406 29.291 29.700 -0.004 0.000 0.745 66 E HN 0.451 nan 8.360 nan 0.000 0.458 67 R N 0.251 120.760 120.500 0.015 0.000 2.075 67 R HA -0.115 4.224 4.340 -0.001 0.000 0.232 67 R C 2.302 178.619 176.300 0.028 0.000 1.126 67 R CA 1.530 57.642 56.100 0.020 0.000 0.963 67 R CB -0.200 30.111 30.300 0.019 0.000 0.858 67 R HN 0.051 nan 8.270 nan 0.000 0.435 68 M N 1.239 120.858 119.600 0.033 0.000 2.159 68 M HA -0.110 4.369 4.480 -0.001 0.000 0.263 68 M C 1.508 177.842 176.300 0.057 0.000 1.063 68 M CA 1.811 57.137 55.300 0.043 0.000 1.110 68 M CB 0.068 32.697 32.600 0.048 0.000 1.374 68 M HN 0.038 nan 8.290 nan 0.000 0.411 69 K N -0.397 120.037 120.400 0.057 0.000 2.217 69 K HA -0.109 4.210 4.320 -0.001 0.000 0.202 69 K C 1.455 178.109 176.600 0.090 0.000 1.051 69 K CA 1.219 57.556 56.287 0.084 0.000 0.952 69 K CB -0.219 32.322 32.500 0.069 0.000 0.736 69 K HN 0.367 nan 8.250 nan 0.000 0.453 70 D N 0.295 120.729 120.400 0.056 0.000 2.123 70 D HA -0.092 4.548 4.640 -0.001 0.000 0.200 70 D C 1.847 178.166 176.300 0.033 0.000 0.976 70 D CA 1.273 55.296 54.000 0.038 0.000 0.831 70 D CB -0.345 40.470 40.800 0.025 0.000 0.974 70 D HN 0.079 nan 8.370 nan 0.000 0.469 71 T N 1.470 116.047 114.554 0.039 0.000 2.652 71 T HA -0.096 4.253 4.350 -0.001 0.000 0.267 71 T C 2.244 176.975 174.700 0.052 0.000 1.039 71 T CA 0.681 62.803 62.100 0.037 0.000 1.153 71 T CB -0.423 68.467 68.868 0.037 0.000 0.863 71 T HN 0.112 nan 8.240 nan 0.000 0.428 72 L N 0.443 121.715 121.223 0.081 0.000 2.079 72 L HA -0.109 4.230 4.340 -0.001 0.000 0.210 72 L C 2.876 179.798 176.870 0.087 0.000 1.081 72 L CA 1.333 56.245 54.840 0.119 0.000 0.752 72 L CB -0.499 41.660 42.059 0.168 0.000 0.896 72 L HN 0.197 nan 8.230 nan 0.000 0.433 73 R N 0.729 121.236 120.500 0.011 0.000 2.062 73 R HA -0.177 4.163 4.340 -0.001 0.000 0.231 73 R C 2.376 178.607 176.300 -0.115 0.000 1.136 73 R CA 1.591 57.552 56.100 -0.232 0.000 0.948 73 R CB -0.274 29.905 30.300 -0.202 0.000 0.845 73 R HN 0.293 nan 8.270 nan 0.000 0.430 74 I N 0.713 121.255 120.570 -0.047 0.000 2.493 74 I HA -0.211 3.958 4.170 -0.001 0.000 0.254 74 I C 1.276 177.379 176.117 -0.024 0.000 1.160 74 I CA 1.425 62.704 61.300 -0.035 0.000 1.445 74 I CB 0.054 38.041 38.000 -0.020 0.000 1.086 74 I HN 0.283 nan 8.210 nan 0.000 0.433 75 T N -0.166 114.394 114.554 0.010 0.000 2.770 75 T HA -0.220 4.130 4.350 -0.001 0.000 0.263 75 T C 1.605 176.314 174.700 0.015 0.000 1.039 75 T CA 1.620 63.735 62.100 0.026 0.000 1.142 75 T CB -0.496 68.413 68.868 0.069 0.000 0.868 75 T HN 0.490 nan 8.240 nan 0.000 0.435 76 Y N 1.840 122.102 120.300 -0.063 0.000 2.145 76 Y HA -0.018 4.532 4.550 -0.001 0.000 0.286 76 Y C 1.970 177.817 175.900 -0.087 0.000 1.145 76 Y CA 1.045 59.100 58.100 -0.075 0.000 1.148 76 Y CB -0.562 37.820 38.460 -0.130 0.000 0.981 76 Y HN 0.097 nan 8.280 nan 0.000 0.507 77 L N -0.280 120.798 121.223 -0.241 0.000 2.083 77 L HA -0.199 4.141 4.340 -0.001 0.000 0.209 77 L C 2.518 179.247 176.870 -0.235 0.000 1.083 77 L CA 2.012 56.692 54.840 -0.266 0.000 0.752 77 L CB -0.914 41.081 42.059 -0.107 0.000 0.899 77 L HN 0.427 nan 8.230 nan 0.000 0.433 78 T N -4.414 110.046 114.554 -0.158 0.000 3.067 78 T HA -0.022 4.327 4.350 -0.001 0.000 0.261 78 T C 0.754 175.385 174.700 -0.115 0.000 1.110 78 T CA 0.351 62.384 62.100 -0.111 0.000 1.113 78 T CB 0.037 68.866 68.868 -0.064 0.000 0.917 78 T HN 0.423 nan 8.240 nan 0.000 0.499 79 E N 0.501 120.612 120.200 -0.148 0.000 3.057 79 E HA -0.122 4.228 4.350 -0.001 0.000 0.296 79 E C -0.855 175.723 176.600 -0.036 0.000 0.943 79 E CA 0.403 56.737 56.400 -0.110 0.000 0.965 79 E CB -2.335 27.302 29.700 -0.106 0.000 1.485 79 E HN 0.555 nan 8.360 nan 0.000 0.417 80 T N 1.340 115.883 114.554 -0.019 0.000 2.870 80 T HA 0.159 4.509 4.350 -0.001 0.000 0.300 80 T C 0.445 175.168 174.700 0.039 0.000 0.989 80 T CA -0.020 62.085 62.100 0.007 0.000 1.139 80 T CB 0.879 69.752 68.868 0.009 0.000 0.920 80 T HN 0.062 nan 8.240 nan 0.000 0.537 81 K N 2.724 123.145 120.400 0.035 0.000 2.368 81 K HA 0.280 4.600 4.320 -0.001 0.000 0.282 81 K C -0.035 176.596 176.600 0.051 0.000 1.035 81 K CA -0.100 56.218 56.287 0.051 0.000 0.973 81 K CB 0.495 33.011 32.500 0.028 0.000 0.957 81 K HN 0.522 nan 8.250 nan 0.000 0.474 82 I N 2.668 123.283 120.570 0.076 0.000 2.365 82 I HA -0.022 4.148 4.170 -0.001 0.000 0.291 82 I C 0.922 177.025 176.117 -0.023 0.000 1.004 82 I CA -0.109 61.220 61.300 0.049 0.000 1.311 82 I CB 1.521 39.594 38.000 0.123 0.000 1.401 82 I HN 0.752 nan 8.210 nan 0.000 0.491 83 D N 5.103 125.484 120.400 -0.031 0.000 2.165 83 D HA 0.071 4.711 4.640 -0.001 0.000 0.213 83 D C 0.269 176.522 176.300 -0.078 0.000 0.983 83 D CA 1.519 55.490 54.000 -0.049 0.000 0.881 83 D CB 0.499 41.279 40.800 -0.033 0.000 1.028 83 D HN 0.363 nan 8.370 nan 0.000 0.457 84 K N -0.565 119.792 120.400 -0.072 0.000 2.395 84 K HA 0.630 4.949 4.320 -0.001 0.000 0.247 84 K C -1.154 175.384 176.600 -0.104 0.000 0.973 84 K CA -0.736 55.502 56.287 -0.083 0.000 0.828 84 K CB 2.510 34.974 32.500 -0.060 0.000 1.272 84 K HN -0.001 nan 8.250 nan 0.000 0.439 85 L N 1.264 122.410 121.223 -0.128 0.000 2.408 85 L HA 0.456 4.795 4.340 -0.001 0.000 0.268 85 L C -1.124 175.663 176.870 -0.138 0.000 0.986 85 L CA -1.007 53.720 54.840 -0.188 0.000 0.820 85 L CB 2.042 43.859 42.059 -0.403 0.000 1.303 85 L HN 0.702 nan 8.230 nan 0.000 0.411 86 c N 5.303 123.809 118.600 -0.156 0.000 2.264 86 c HA 0.771 5.340 4.570 -0.001 0.000 0.324 86 c C 0.090 174.044 174.090 -0.227 0.000 1.267 86 c CA -0.452 55.781 56.329 -0.160 0.000 1.618 86 c CB 0.031 42.427 42.510 -0.191 0.000 2.278 86 c HN 0.584 nan 8.230 nan 0.000 0.499 87 V N 4.167 123.997 119.914 -0.138 0.000 3.019 87 V HA 0.720 4.839 4.120 -0.001 0.000 0.317 87 V C -0.789 175.239 176.094 -0.109 0.000 1.094 87 V CA -0.852 61.390 62.300 -0.097 0.000 1.000 87 V CB 1.743 33.618 31.823 0.086 0.000 1.060 87 V HN 0.898 nan 8.190 nan 0.000 0.443 88 W N 3.276 124.624 121.300 0.080 0.000 2.335 88 W HA 0.383 5.042 4.660 -0.001 0.000 0.307 88 W C 0.462 177.044 176.519 0.105 0.000 1.117 88 W CA -0.259 57.127 57.345 0.070 0.000 1.228 88 W CB 1.547 31.026 29.460 0.031 0.000 1.240 88 W HN 1.023 nan 8.180 nan 0.000 0.468 89 N N 0.995 119.875 118.700 0.301 0.000 2.336 89 N HA -0.161 4.579 4.740 -0.001 0.000 0.189 89 N C 0.640 176.259 175.510 0.182 0.000 1.113 89 N CA 0.244 53.435 53.050 0.236 0.000 0.858 89 N CB -0.458 38.155 38.487 0.210 0.000 0.970 89 N HN 0.250 nan 8.380 nan 0.000 0.471 90 N N 0.853 119.665 118.700 0.187 0.000 2.521 90 N HA -0.102 4.638 4.740 -0.001 0.000 0.188 90 N C -0.185 175.373 175.510 0.081 0.000 1.146 90 N CA 0.336 53.455 53.050 0.116 0.000 0.893 90 N CB -0.047 38.497 38.487 0.094 0.000 0.975 90 N HN 0.598 nan 8.380 nan 0.000 0.451 91 K N -2.373 118.086 120.400 0.099 0.000 2.536 91 K HA 0.512 4.831 4.320 -0.001 0.000 0.269 91 K C -1.542 175.098 176.600 0.065 0.000 0.965 91 K CA -0.741 55.584 56.287 0.063 0.000 0.860 91 K CB 1.332 33.860 32.500 0.046 0.000 1.423 91 K HN -0.220 nan 8.250 nan 0.000 0.438 92 T N 2.859 117.433 114.554 0.033 0.000 2.812 92 T HA 0.424 4.773 4.350 -0.001 0.000 0.282 92 T C -2.478 172.218 174.700 -0.007 0.000 0.990 92 T CA -1.177 60.929 62.100 0.010 0.000 0.960 92 T CB 1.458 70.324 68.868 -0.003 0.000 0.948 92 T HN 0.487 nan 8.240 nan 0.000 0.438 93 P HA 0.237 nan 4.420 nan 0.000 0.272 93 P C -0.113 177.204 177.300 0.029 0.000 1.230 93 P CA -0.612 62.455 63.100 -0.055 0.000 0.788 93 P CB 0.386 32.026 31.700 -0.101 0.000 0.949 94 N N -0.258 118.469 118.700 0.045 0.000 2.407 94 N HA 0.074 4.814 4.740 -0.001 0.000 0.250 94 N C -0.033 175.658 175.510 0.303 0.000 1.236 94 N CA 0.135 53.319 53.050 0.225 0.000 0.879 94 N CB 0.187 38.877 38.487 0.338 0.000 1.088 94 N HN 0.308 nan 8.380 nan 0.000 0.450 95 S N 1.393 117.276 115.700 0.305 0.000 2.565 95 S HA 0.296 4.765 4.470 -0.001 0.000 0.274 95 S C 0.151 174.922 174.600 0.285 0.000 1.309 95 S CA -0.566 57.834 58.200 0.332 0.000 1.043 95 S CB 0.348 63.828 63.200 0.467 0.000 0.939 95 S HN 0.285 nan 8.310 nan 0.000 0.504 96 I N 3.225 123.923 120.570 0.212 0.000 2.325 96 I HA 0.287 4.456 4.170 -0.001 0.000 0.291 96 I C 0.918 177.057 176.117 0.038 0.000 1.019 96 I CA -0.303 61.030 61.300 0.056 0.000 1.302 96 I CB 1.410 39.431 38.000 0.036 0.000 1.401 96 I HN 0.787 nan 8.210 nan 0.000 0.485 97 A N 5.333 128.021 122.820 -0.220 0.000 1.942 97 A HA 0.695 5.014 4.320 -0.001 0.000 0.209 97 A C 0.897 178.334 177.584 -0.245 0.000 1.214 97 A CA 0.720 52.492 52.037 -0.441 0.000 0.686 97 A CB 0.233 18.561 19.000 -1.119 0.000 0.871 97 A HN 0.712 nan 8.150 nan 0.000 0.460 98 A N -1.180 121.517 122.820 -0.205 0.000 2.587 98 A HA 0.734 5.054 4.320 -0.001 0.000 0.293 98 A C -1.119 176.406 177.584 -0.098 0.000 1.087 98 A CA -0.323 51.640 52.037 -0.122 0.000 0.692 98 A CB 0.932 19.859 19.000 -0.121 0.000 1.291 98 A HN 0.605 nan 8.150 nan 0.000 0.407 99 I N 0.495 121.030 120.570 -0.059 0.000 2.865 99 I HA 0.725 4.895 4.170 -0.001 0.000 0.302 99 I C -0.741 175.358 176.117 -0.031 0.000 1.140 99 I CA -0.378 60.894 61.300 -0.046 0.000 1.021 99 I CB 2.408 40.399 38.000 -0.015 0.000 1.233 99 I HN 0.996 nan 8.210 nan 0.000 0.427 100 S N 6.123 121.806 115.700 -0.028 0.000 2.536 100 S HA 0.782 5.251 4.470 -0.001 0.000 0.271 100 S C -1.098 173.494 174.600 -0.012 0.000 1.134 100 S CA -0.868 57.321 58.200 -0.019 0.000 0.897 100 S CB 2.012 65.197 63.200 -0.025 0.000 1.094 100 S HN 0.590 nan 8.310 nan 0.000 0.473 101 M N 2.172 121.769 119.600 -0.005 0.000 2.446 101 M HA 0.539 5.019 4.480 -0.001 0.000 0.294 101 M C -1.176 175.122 176.300 -0.003 0.000 1.158 101 M CA -0.455 54.845 55.300 -0.000 0.000 0.899 101 M CB 2.871 35.476 32.600 0.009 0.000 1.687 101 M HN 0.885 nan 8.290 nan 0.000 0.455 102 K N 0.753 121.150 120.400 -0.004 0.000 2.375 102 K HA 0.751 5.071 4.320 -0.001 0.000 0.249 102 K C -1.249 175.349 176.600 -0.003 0.000 0.942 102 K CA -0.917 55.367 56.287 -0.005 0.000 0.806 102 K CB 2.063 34.558 32.500 -0.007 0.000 1.227 102 K HN 0.495 nan 8.250 nan 0.000 0.430 103 N N 0.000 118.698 118.700 -0.003 0.000 1.763 103 N HA 0.000 4.739 4.740 -0.001 0.000 0.220 103 N CA 0.000 53.048 53.050 -0.003 0.000 0.885 103 N CB 0.000 38.485 38.487 -0.003 0.000 1.341 103 N HN 0.000 nan 8.380 nan 0.000 0.667