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 2qsk_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSGPTYcWNE ANNPGGPNRC SNNKQCDGAR TCSSSGFCQG TSRKPDPGPK DATA SEQUENCE GPTYcWDEAK NPGGPNRCSN SKQCDGARTC SSSGFCQGTA GHAAA 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.965 3.960 0.008 0.000 0.244 1 G C 0.000 174.769 174.900 -0.218 0.000 0.946 1 G CA 0.000 44.848 45.100 -0.419 0.000 0.502 2 S N -1.087 114.465 115.700 -0.246 0.000 2.428 2 S HA 0.489 4.963 4.470 0.008 0.000 0.230 2 S C 1.176 175.766 174.600 -0.016 0.000 1.014 2 S CA 1.552 59.688 58.200 -0.108 0.000 0.957 2 S CB 0.004 63.146 63.200 -0.096 0.000 0.784 2 S HN 2.261 nan 8.310 nan 0.000 0.499 3 G N 0.571 109.397 108.800 0.043 0.000 2.342 3 G HA2 0.425 4.389 3.960 0.008 0.000 0.297 3 G HA3 0.425 4.389 3.960 0.008 0.000 0.297 3 G C -2.898 172.071 174.900 0.115 0.000 1.313 3 G CA -0.343 44.798 45.100 0.069 0.000 0.830 3 G HN -0.096 nan 8.290 nan 0.000 0.506 4 P HA -0.032 nan 4.420 nan 0.000 0.226 4 P C 1.626 178.995 177.300 0.116 0.000 1.153 4 P CA 2.017 65.176 63.100 0.099 0.000 0.777 4 P CB 0.009 31.758 31.700 0.082 0.000 0.794 5 T N -5.593 109.049 114.554 0.146 0.000 3.129 5 T HA -0.039 4.315 4.350 0.008 0.000 0.251 5 T C 0.445 175.255 174.700 0.183 0.000 1.117 5 T CA -0.354 61.863 62.100 0.194 0.000 1.034 5 T CB -0.978 68.017 68.868 0.210 0.000 0.968 5 T HN -0.075 nan 8.240 nan 0.000 0.526 6 Y N 1.431 121.749 120.300 0.029 0.000 2.336 6 Y HA 0.485 5.039 4.550 0.007 0.000 0.335 6 Y C -0.566 175.292 175.900 -0.069 0.000 1.046 6 Y CA -2.066 56.033 58.100 -0.002 0.000 1.198 6 Y CB 0.244 38.714 38.460 0.018 0.000 1.182 6 Y HN 0.192 nan 8.280 nan 0.000 0.502 7 c N 7.522 125.669 118.600 -0.756 0.000 2.345 7 c HA 0.423 4.998 4.570 0.008 0.000 0.323 7 c C -1.073 172.712 174.090 -0.508 0.000 1.276 7 c CA -1.019 54.956 56.329 -0.590 0.000 1.543 7 c CB -0.124 41.957 42.510 -0.715 0.000 2.211 7 c HN 0.939 nan 8.230 nan 0.000 0.493 8 W N 4.440 125.461 121.300 -0.464 0.000 3.259 8 W HA 0.283 4.947 4.660 0.006 0.000 0.331 8 W C -1.414 175.005 176.519 -0.166 0.000 1.144 8 W CA -0.366 56.799 57.345 -0.300 0.000 1.227 8 W CB 1.368 30.716 29.460 -0.187 0.000 1.371 8 W HN 0.654 nan 8.180 nan 0.000 0.491 9 N N 3.590 121.871 118.700 -0.699 0.000 2.469 9 N HA 0.073 4.818 4.740 0.008 0.000 0.239 9 N C 0.635 175.919 175.510 -0.376 0.000 1.053 9 N CA 0.504 53.277 53.050 -0.462 0.000 0.937 9 N CB 0.734 38.940 38.487 -0.467 0.000 1.163 9 N HN 0.476 nan 8.380 nan 0.000 0.509 10 E N 1.957 122.143 120.200 -0.023 0.000 2.418 10 E HA -0.080 4.274 4.350 0.008 0.000 0.197 10 E C 1.346 177.973 176.600 0.045 0.000 1.026 10 E CA 0.534 57.021 56.400 0.145 0.000 0.862 10 E CB 0.143 29.951 29.700 0.179 0.000 0.799 10 E HN 0.713 nan 8.360 nan 0.000 0.518 11 A N 1.828 124.623 122.820 -0.041 0.000 1.972 11 A HA -0.155 4.169 4.320 0.008 0.000 0.219 11 A C 1.606 179.167 177.584 -0.038 0.000 1.169 11 A CA 1.133 53.146 52.037 -0.039 0.000 0.635 11 A CB -0.084 18.872 19.000 -0.073 0.000 0.810 11 A HN 0.123 nan 8.150 nan 0.000 0.446 12 N N 0.685 119.344 118.700 -0.068 0.000 2.276 12 N HA 0.045 4.789 4.740 0.008 0.000 0.212 12 N C -0.612 174.904 175.510 0.010 0.000 1.127 12 N CA -0.110 52.905 53.050 -0.058 0.000 0.834 12 N CB -0.115 38.298 38.487 -0.125 0.000 1.014 12 N HN 0.349 nan 8.380 nan 0.000 0.491 13 N N 1.899 120.640 118.700 0.068 0.000 2.453 13 N HA 0.165 4.910 4.740 0.008 0.000 0.253 13 N C -2.395 173.151 175.510 0.060 0.000 1.252 13 N CA -0.994 52.134 53.050 0.130 0.000 0.917 13 N CB -0.004 38.574 38.487 0.152 0.000 1.117 13 N HN 0.036 nan 8.380 nan 0.000 0.442 14 P HA 0.108 nan 4.420 nan 0.000 0.264 14 P C 0.785 178.075 177.300 -0.015 0.000 1.193 14 P CA 0.464 63.576 63.100 0.019 0.000 0.763 14 P CB 0.382 32.094 31.700 0.020 0.000 0.810 15 G N 1.478 110.263 108.800 -0.025 0.000 2.225 15 G HA2 0.075 4.039 3.960 0.008 0.000 0.254 15 G HA3 0.075 4.039 3.960 0.008 0.000 0.254 15 G C 0.407 175.275 174.900 -0.054 0.000 0.988 15 G CA 0.188 45.258 45.100 -0.050 0.000 0.625 15 G HN 1.095 nan 8.290 nan 0.000 0.527 16 G N -1.545 107.235 108.800 -0.033 0.000 2.357 16 G HA2 0.449 4.414 3.960 0.008 0.000 0.643 16 G HA3 0.449 4.414 3.960 0.008 0.000 0.643 16 G C -3.090 171.809 174.900 -0.002 0.000 1.358 16 G CA -0.070 45.020 45.100 -0.017 0.000 0.986 16 G HN 0.632 nan 8.290 nan 0.000 0.620 17 P HA 0.236 nan 4.420 nan 0.000 0.264 17 P C 0.541 177.884 177.300 0.072 0.000 1.193 17 P CA 0.904 64.029 63.100 0.043 0.000 0.763 17 P CB 0.009 31.735 31.700 0.043 0.000 0.810 18 N N -0.938 117.816 118.700 0.089 0.000 2.828 18 N HA -0.187 4.557 4.740 0.008 0.000 0.248 18 N C -0.248 175.299 175.510 0.060 0.000 1.044 18 N CA 0.577 53.704 53.050 0.129 0.000 0.851 18 N CB -0.918 37.690 38.487 0.202 0.000 1.136 18 N HN 0.371 nan 8.380 nan 0.000 0.572 19 R N 0.669 121.135 120.500 -0.056 0.000 2.500 19 R HA 0.755 5.100 4.340 0.008 0.000 0.277 19 R C 0.355 176.597 176.300 -0.097 0.000 1.026 19 R CA -0.395 55.577 56.100 -0.214 0.000 1.058 19 R CB 0.559 30.701 30.300 -0.265 0.000 1.078 19 R HN 0.414 nan 8.270 nan 0.000 0.509 20 C N -2.048 117.177 119.300 -0.126 0.000 3.285 20 C HA 0.529 4.993 4.460 0.008 0.000 0.325 20 C C 0.924 175.864 174.990 -0.083 0.000 1.304 20 C CA -0.815 58.157 59.018 -0.077 0.000 1.319 20 C CB 1.834 29.541 27.740 -0.056 0.000 1.640 20 C HN 0.712 nan 8.230 nan 0.000 0.477 21 S N 0.557 116.212 115.700 -0.075 0.000 2.524 21 S HA 0.283 4.757 4.470 0.008 0.000 0.222 21 S C 0.230 174.785 174.600 -0.074 0.000 1.040 21 S CA 0.182 58.342 58.200 -0.067 0.000 0.915 21 S CB -0.168 62.996 63.200 -0.058 0.000 0.831 21 S HN 0.817 nan 8.310 nan 0.000 0.492 22 N N 0.802 119.443 118.700 -0.099 0.000 2.416 22 N HA 0.316 5.061 4.740 0.008 0.000 0.276 22 N C -0.609 174.810 175.510 -0.151 0.000 1.261 22 N CA -0.512 52.466 53.050 -0.120 0.000 0.790 22 N CB 1.259 39.664 38.487 -0.135 0.000 1.554 22 N HN -0.129 nan 8.380 nan 0.000 0.481 23 N N 0.886 119.495 118.700 -0.152 0.000 2.289 23 N HA -0.152 4.593 4.740 0.008 0.000 0.184 23 N C 1.321 176.673 175.510 -0.264 0.000 1.016 23 N CA 1.018 53.966 53.050 -0.170 0.000 0.872 23 N CB 0.057 38.450 38.487 -0.158 0.000 0.973 23 N HN 0.618 nan 8.380 nan 0.000 0.433 24 K N 0.573 120.770 120.400 -0.338 0.000 2.504 24 K HA -0.037 4.288 4.320 0.008 0.000 0.195 24 K C 0.940 177.130 176.600 -0.684 0.000 1.036 24 K CA 0.854 56.860 56.287 -0.468 0.000 0.984 24 K CB -0.023 32.239 32.500 -0.397 0.000 0.788 24 K HN 0.186 nan 8.250 nan 0.000 0.488 25 Q N 0.531 119.962 119.800 -0.614 0.000 2.280 25 Q HA 0.131 4.475 4.340 0.008 0.000 0.202 25 Q C -0.550 175.231 176.000 -0.364 0.000 0.903 25 Q CA -0.336 54.993 55.803 -0.791 0.000 0.948 25 Q CB 0.537 29.095 28.738 -0.301 0.000 1.058 25 Q HN 0.290 nan 8.270 nan 0.000 0.493 26 C N 0.726 119.921 119.300 -0.175 0.000 2.417 26 C HA 0.349 4.814 4.460 0.008 0.000 0.324 26 C C 0.091 175.216 174.990 0.224 0.000 1.240 26 C CA -1.559 57.501 59.018 0.070 0.000 1.632 26 C CB 1.036 28.793 27.740 0.027 0.000 2.241 26 C HN 0.310 nan 8.230 nan 0.000 0.499 27 D N 0.916 121.469 120.400 0.256 0.000 2.382 27 D HA 0.456 5.100 4.640 0.008 0.000 0.245 27 D C 1.023 177.446 176.300 0.206 0.000 1.120 27 D CA 2.127 56.269 54.000 0.237 0.000 0.890 27 D CB 0.824 41.707 40.800 0.138 0.000 1.201 27 D HN 1.016 nan 8.370 nan 0.000 0.433 28 G N 2.688 111.625 108.800 0.228 0.000 2.611 28 G HA2 -0.281 3.684 3.960 0.008 0.000 0.301 28 G HA3 -0.281 3.684 3.960 0.008 0.000 0.301 28 G C 0.881 175.880 174.900 0.165 0.000 1.233 28 G CA 1.004 46.211 45.100 0.179 0.000 0.993 28 G HN 1.099 nan 8.290 nan 0.000 0.553 29 A N 0.366 123.244 122.820 0.096 0.000 2.259 29 A HA 0.445 4.770 4.320 0.008 0.000 0.208 29 A C 1.449 179.058 177.584 0.041 0.000 1.201 29 A CA 1.117 53.188 52.037 0.056 0.000 0.824 29 A CB -0.161 18.866 19.000 0.045 0.000 0.838 29 A HN 0.590 nan 8.150 nan 0.000 0.485 30 R N 0.379 120.914 120.500 0.059 0.000 2.641 30 R HA 0.409 4.754 4.340 0.008 0.000 0.269 30 R C 0.239 176.550 176.300 0.018 0.000 1.074 30 R CA 0.850 56.978 56.100 0.046 0.000 1.133 30 R CB 0.499 30.840 30.300 0.068 0.000 1.029 30 R HN 0.426 nan 8.270 nan 0.000 0.488 31 T N -2.475 112.086 114.554 0.011 0.000 2.901 31 T HA 0.265 4.620 4.350 0.008 0.000 0.293 31 T C -0.440 174.261 174.700 0.002 0.000 1.084 31 T CA -0.941 61.152 62.100 -0.013 0.000 1.008 31 T CB 1.417 70.273 68.868 -0.019 0.000 1.170 31 T HN 0.672 nan 8.240 nan 0.000 0.509 32 C N 3.446 122.736 119.300 -0.016 0.000 2.482 32 C HA 0.691 5.156 4.460 0.008 0.000 0.378 32 C C 1.170 176.170 174.990 0.016 0.000 1.284 32 C CA -0.009 59.007 59.018 -0.004 0.000 1.826 32 C CB -1.328 26.390 27.740 -0.036 0.000 2.473 32 C HN 1.072 nan 8.230 nan 0.000 0.562 33 S N 4.203 119.935 115.700 0.052 0.000 2.645 33 S HA 0.239 4.714 4.470 0.008 0.000 0.266 33 S C 1.190 175.821 174.600 0.051 0.000 1.258 33 S CA 0.140 58.377 58.200 0.061 0.000 0.990 33 S CB 1.162 64.426 63.200 0.106 0.000 0.967 33 S HN 1.284 nan 8.310 nan 0.000 0.556 34 S N 0.595 116.322 115.700 0.045 0.000 2.442 34 S HA -0.112 4.363 4.470 0.008 0.000 0.236 34 S C 1.543 176.175 174.600 0.054 0.000 1.007 34 S CA 0.902 59.123 58.200 0.036 0.000 0.965 34 S CB -1.067 62.149 63.200 0.027 0.000 0.773 34 S HN 1.102 nan 8.310 nan 0.000 0.504 35 S N 0.087 115.849 115.700 0.103 0.000 2.597 35 S HA 0.523 4.997 4.470 0.008 0.000 0.224 35 S C 1.289 175.970 174.600 0.135 0.000 0.955 35 S CA 0.085 58.375 58.200 0.150 0.000 0.933 35 S CB -0.346 62.990 63.200 0.227 0.000 0.788 35 S HN 1.427 nan 8.310 nan 0.000 0.488 36 G N 0.491 109.325 108.800 0.057 0.000 2.182 36 G HA2 -0.230 3.734 3.960 0.008 0.000 0.248 36 G HA3 -0.230 3.734 3.960 0.008 0.000 0.248 36 G C -0.303 174.460 174.900 -0.227 0.000 1.042 36 G CA -0.153 44.896 45.100 -0.086 0.000 0.775 36 G HN 0.491 nan 8.290 nan 0.000 0.501 37 F N -0.324 119.628 119.950 0.003 0.000 2.546 37 F HA 0.561 5.093 4.527 0.009 0.000 0.320 37 F C 1.292 177.097 175.800 0.008 0.000 1.076 37 F CA -0.951 57.054 58.000 0.009 0.000 0.928 37 F CB 1.368 40.373 39.000 0.009 0.000 1.189 37 F HN 0.206 nan 8.300 nan 0.000 0.465 38 C N 2.299 121.720 119.300 0.202 0.000 2.662 38 C HA 0.439 4.903 4.460 0.008 0.000 0.420 38 C C -0.035 175.031 174.990 0.126 0.000 1.314 38 C CA -0.597 58.498 59.018 0.129 0.000 1.963 38 C CB -0.660 27.149 27.740 0.116 0.000 2.686 38 C HN 0.811 nan 8.230 nan 0.000 0.609 39 Q N 2.132 121.979 119.800 0.080 0.000 2.416 39 Q HA 0.687 5.032 4.340 0.008 0.000 0.281 39 Q C -0.297 175.727 176.000 0.040 0.000 1.067 39 Q CA -0.145 55.692 55.803 0.056 0.000 0.809 39 Q CB 2.020 30.785 28.738 0.045 0.000 1.418 39 Q HN 1.395 nan 8.270 nan 0.000 0.411 40 G N 0.474 109.293 108.800 0.031 0.000 2.526 40 G HA2 -0.071 3.894 3.960 0.008 0.000 0.250 40 G HA3 -0.071 3.894 3.960 0.008 0.000 0.250 40 G C -1.085 173.834 174.900 0.032 0.000 1.289 40 G CA -0.419 44.697 45.100 0.027 0.000 0.947 40 G HN 0.735 nan 8.290 nan 0.000 0.517 41 T N 0.813 115.385 114.554 0.031 0.000 2.779 41 T HA 0.575 4.929 4.350 0.008 0.000 0.280 41 T C 1.718 176.444 174.700 0.043 0.000 0.987 41 T CA 0.566 62.687 62.100 0.034 0.000 0.966 41 T CB 1.454 70.339 68.868 0.029 0.000 0.933 41 T HN 1.511 nan 8.240 nan 0.000 0.442 42 S N 4.124 119.853 115.700 0.049 0.000 2.356 42 S HA -0.043 4.432 4.470 0.008 0.000 0.223 42 S C 0.841 175.476 174.600 0.058 0.000 1.032 42 S CA 0.304 58.540 58.200 0.060 0.000 1.005 42 S CB -0.198 63.036 63.200 0.057 0.000 0.867 42 S HN 0.879 nan 8.310 nan 0.000 0.449 43 R N -0.889 119.641 120.500 0.050 0.000 2.765 43 R HA 0.564 4.908 4.340 0.008 0.000 0.277 43 R C -2.272 174.056 176.300 0.047 0.000 1.028 43 R CA -1.095 55.037 56.100 0.052 0.000 0.860 43 R CB 0.853 31.189 30.300 0.061 0.000 1.270 43 R HN 0.032 nan 8.270 nan 0.000 0.484 44 K N 1.728 122.156 120.400 0.047 0.000 2.541 44 K HA 0.396 4.721 4.320 0.008 0.000 0.250 44 K C -2.365 174.263 176.600 0.047 0.000 0.950 44 K CA -1.721 54.592 56.287 0.043 0.000 0.805 44 K CB 2.481 35.002 32.500 0.035 0.000 1.166 44 K HN 0.594 nan 8.250 nan 0.000 0.430 45 P HA 0.219 nan 4.420 nan 0.000 0.274 45 P C -1.175 176.162 177.300 0.061 0.000 1.237 45 P CA -0.227 62.905 63.100 0.052 0.000 0.793 45 P CB 0.765 32.498 31.700 0.055 0.000 0.977 46 D N 0.817 121.250 120.400 0.055 0.000 2.593 46 D HA 0.337 4.982 4.640 0.008 0.000 0.251 46 D C -2.074 174.260 176.300 0.055 0.000 1.140 46 D CA -1.581 52.451 54.000 0.053 0.000 0.855 46 D CB 0.651 41.474 40.800 0.038 0.000 1.267 46 D HN 0.225 nan 8.370 nan 0.000 0.532 47 P HA 0.346 nan 4.420 nan 0.000 0.272 47 P C 0.359 177.742 177.300 0.138 0.000 1.230 47 P CA -0.540 62.613 63.100 0.088 0.000 0.788 47 P CB 0.648 32.413 31.700 0.108 0.000 0.949 48 G N 1.378 110.281 108.800 0.172 0.000 2.599 48 G HA2 0.412 4.377 3.960 0.008 0.000 0.264 48 G HA3 0.412 4.377 3.960 0.008 0.000 0.264 48 G C -2.324 172.723 174.900 0.245 0.000 1.200 48 G CA -0.965 44.247 45.100 0.187 0.000 0.896 48 G HN 0.459 nan 8.290 nan 0.000 0.536 49 P HA 0.156 nan 4.420 nan 0.000 0.272 49 P C -0.363 176.954 177.300 0.028 0.000 1.240 49 P CA -0.531 62.608 63.100 0.065 0.000 0.791 49 P CB 0.697 32.415 31.700 0.031 0.000 0.978 50 K N 0.550 120.848 120.400 -0.170 0.000 2.524 50 K HA 0.341 4.666 4.320 0.008 0.000 0.279 50 K C 1.000 177.566 176.600 -0.057 0.000 0.993 50 K CA 1.155 57.287 56.287 -0.258 0.000 1.030 50 K CB -0.719 31.587 32.500 -0.324 0.000 0.891 50 K HN 0.961 nan 8.250 nan 0.000 0.488 51 G N 3.262 112.068 108.800 0.011 0.000 2.334 51 G HA2 -0.085 3.880 3.960 0.008 0.000 0.315 51 G HA3 -0.085 3.880 3.960 0.008 0.000 0.315 51 G C -2.538 172.432 174.900 0.116 0.000 1.284 51 G CA -0.883 44.245 45.100 0.046 0.000 0.985 51 G HN 0.280 nan 8.290 nan 0.000 0.504 52 P HA 0.022 nan 4.420 nan 0.000 0.228 52 P C 1.731 179.216 177.300 0.308 0.000 1.151 52 P CA 2.411 65.598 63.100 0.145 0.000 0.770 52 P CB 0.023 31.790 31.700 0.112 0.000 0.786 53 T N -6.328 108.375 114.554 0.249 0.000 3.086 53 T HA 0.031 4.386 4.350 0.008 0.000 0.250 53 T C 0.224 175.081 174.700 0.261 0.000 1.074 53 T CA -0.375 61.861 62.100 0.227 0.000 0.988 53 T CB -0.865 68.093 68.868 0.151 0.000 0.988 53 T HN -0.079 nan 8.240 nan 0.000 0.530 54 Y N 1.903 122.325 120.300 0.203 0.000 2.404 54 Y HA 0.478 5.031 4.550 0.005 0.000 0.344 54 Y C -0.455 175.605 175.900 0.266 0.000 0.995 54 Y CA -1.963 56.247 58.100 0.183 0.000 1.201 54 Y CB 0.065 38.602 38.460 0.128 0.000 1.151 54 Y HN 0.250 nan 8.280 nan 0.000 0.517 55 c N 7.477 125.929 118.600 -0.245 0.000 2.281 55 c HA 0.377 4.952 4.570 0.008 0.000 0.325 55 c C -0.824 173.139 174.090 -0.212 0.000 1.282 55 c CA -1.060 55.161 56.329 -0.179 0.000 1.640 55 c CB -0.595 41.788 42.510 -0.211 0.000 2.288 55 c HN 0.929 nan 8.230 nan 0.000 0.507 56 W N 3.634 124.793 121.300 -0.236 0.000 3.259 56 W HA 0.254 4.916 4.660 0.004 0.000 0.331 56 W C -1.557 174.917 176.519 -0.074 0.000 1.144 56 W CA -0.285 56.953 57.345 -0.180 0.000 1.227 56 W CB 1.464 30.872 29.460 -0.087 0.000 1.371 56 W HN 0.637 nan 8.180 nan 0.000 0.491 57 D N 3.716 123.773 120.400 -0.572 0.000 2.441 57 D HA 0.110 4.755 4.640 0.008 0.000 0.221 57 D C 0.918 177.055 176.300 -0.271 0.000 1.156 57 D CA 0.397 54.180 54.000 -0.361 0.000 0.896 57 D CB 0.784 41.343 40.800 -0.402 0.000 1.028 57 D HN 0.480 nan 8.370 nan 0.000 0.509 58 E N 2.115 122.344 120.200 0.049 0.000 2.338 58 E HA -0.114 4.241 4.350 0.008 0.000 0.197 58 E C 1.702 178.345 176.600 0.072 0.000 1.007 58 E CA 0.511 57.023 56.400 0.186 0.000 0.849 58 E CB 0.199 30.027 29.700 0.213 0.000 0.774 58 E HN 0.573 nan 8.360 nan 0.000 0.506 59 A N 1.528 124.344 122.820 -0.007 0.000 2.070 59 A HA -0.169 4.156 4.320 0.008 0.000 0.220 59 A C 1.754 179.321 177.584 -0.029 0.000 1.159 59 A CA 1.112 53.139 52.037 -0.017 0.000 0.656 59 A CB -0.083 18.889 19.000 -0.046 0.000 0.800 59 A HN 0.034 nan 8.150 nan 0.000 0.453 60 K N 0.210 120.572 120.400 -0.064 0.000 2.387 60 K HA 0.087 4.412 4.320 0.008 0.000 0.198 60 K C -0.520 176.078 176.600 -0.003 0.000 1.022 60 K CA -0.410 55.835 56.287 -0.069 0.000 1.128 60 K CB 0.060 32.468 32.500 -0.154 0.000 0.853 60 K HN 0.320 nan 8.250 nan 0.000 0.523 61 N N 2.157 120.895 118.700 0.064 0.000 2.441 61 N HA -0.017 4.728 4.740 0.008 0.000 0.251 61 N C -1.538 174.011 175.510 0.064 0.000 1.242 61 N CA -1.352 51.776 53.050 0.130 0.000 0.898 61 N CB 0.520 39.102 38.487 0.159 0.000 1.100 61 N HN -0.030 nan 8.380 nan 0.000 0.443 62 P HA -0.026 nan 4.420 nan 0.000 0.223 62 P C 0.853 178.157 177.300 0.007 0.000 1.151 62 P CA 0.925 64.045 63.100 0.033 0.000 0.787 62 P CB 0.179 31.904 31.700 0.042 0.000 0.788 63 G N -0.915 107.882 108.800 -0.006 0.000 2.920 63 G HA2 0.393 4.357 3.960 0.008 0.000 0.208 63 G HA3 0.393 4.357 3.960 0.008 0.000 0.208 63 G C 0.632 175.500 174.900 -0.053 0.000 1.159 63 G CA 0.460 45.536 45.100 -0.041 0.000 0.784 63 G HN 0.652 nan 8.290 nan 0.000 0.535 64 G N -0.851 107.932 108.800 -0.027 0.000 2.440 64 G HA2 0.131 4.096 3.960 0.008 0.000 0.684 64 G HA3 0.131 4.096 3.960 0.008 0.000 0.684 64 G C -3.288 171.609 174.900 -0.005 0.000 1.309 64 G CA -1.027 44.060 45.100 -0.021 0.000 0.931 64 G HN 0.059 nan 8.290 nan 0.000 0.612 65 P HA 0.236 nan 4.420 nan 0.000 0.263 65 P C 0.556 177.894 177.300 0.062 0.000 1.195 65 P CA 0.843 63.967 63.100 0.040 0.000 0.762 65 P CB -0.076 31.650 31.700 0.043 0.000 0.799 66 N N -0.439 118.312 118.700 0.085 0.000 2.800 66 N HA -0.192 4.552 4.740 0.008 0.000 0.250 66 N C -0.272 175.265 175.510 0.044 0.000 1.078 66 N CA 0.660 53.783 53.050 0.120 0.000 0.804 66 N CB -0.930 37.668 38.487 0.185 0.000 1.135 66 N HN 0.379 nan 8.380 nan 0.000 0.565 67 R N 0.590 121.049 120.500 -0.068 0.000 2.486 67 R HA 0.774 5.118 4.340 0.008 0.000 0.286 67 R C 0.229 176.468 176.300 -0.102 0.000 0.999 67 R CA -0.511 55.453 56.100 -0.227 0.000 0.993 67 R CB 0.763 30.895 30.300 -0.280 0.000 1.084 67 R HN 0.399 nan 8.270 nan 0.000 0.487 68 C N -1.669 117.556 119.300 -0.125 0.000 3.239 68 C HA 0.563 5.027 4.460 0.008 0.000 0.317 68 C C 0.888 175.831 174.990 -0.077 0.000 1.310 68 C CA -0.795 58.181 59.018 -0.071 0.000 1.371 68 C CB 1.918 29.626 27.740 -0.052 0.000 1.714 68 C HN 0.732 nan 8.230 nan 0.000 0.473 69 S N 0.747 116.409 115.700 -0.065 0.000 2.520 69 S HA 0.219 4.693 4.470 0.008 0.000 0.219 69 S C 0.141 174.702 174.600 -0.064 0.000 1.028 69 S CA 0.327 58.493 58.200 -0.058 0.000 0.921 69 S CB -0.259 62.913 63.200 -0.047 0.000 0.844 69 S HN 1.008 nan 8.310 nan 0.000 0.495 70 N N -0.969 117.679 118.700 -0.087 0.000 2.610 70 N HA 0.346 5.091 4.740 0.008 0.000 0.264 70 N C -0.171 175.253 175.510 -0.143 0.000 1.348 70 N CA -0.653 52.334 53.050 -0.106 0.000 0.819 70 N CB 0.778 39.198 38.487 -0.111 0.000 1.521 70 N HN -0.252 nan 8.380 nan 0.000 0.497 71 S N -0.512 115.098 115.700 -0.150 0.000 2.515 71 S HA 0.002 4.477 4.470 0.008 0.000 0.231 71 S C 0.987 175.422 174.600 -0.274 0.000 0.987 71 S CA 0.444 58.540 58.200 -0.172 0.000 0.936 71 S CB -0.297 62.815 63.200 -0.147 0.000 0.766 71 S HN 0.521 nan 8.310 nan 0.000 0.528 72 K N 1.019 121.221 120.400 -0.331 0.000 2.504 72 K HA 0.051 4.375 4.320 0.008 0.000 0.195 72 K C 1.228 177.382 176.600 -0.744 0.000 1.036 72 K CA 0.509 56.523 56.287 -0.455 0.000 0.984 72 K CB 0.006 32.295 32.500 -0.352 0.000 0.788 72 K HN 0.430 nan 8.250 nan 0.000 0.488 73 Q N -0.285 119.130 119.800 -0.641 0.000 2.280 73 Q HA 0.081 4.426 4.340 0.008 0.000 0.202 73 Q C -0.381 175.367 176.000 -0.421 0.000 0.903 73 Q CA -0.119 55.215 55.803 -0.783 0.000 0.948 73 Q CB 0.441 29.036 28.738 -0.238 0.000 1.058 73 Q HN 0.180 nan 8.270 nan 0.000 0.493 74 C N 0.636 119.781 119.300 -0.259 0.000 2.417 74 C HA 0.352 4.816 4.460 0.008 0.000 0.324 74 C C 0.088 175.205 174.990 0.212 0.000 1.240 74 C CA -1.518 57.520 59.018 0.033 0.000 1.632 74 C CB 1.150 28.888 27.740 -0.003 0.000 2.241 74 C HN 0.310 nan 8.230 nan 0.000 0.499 75 D N 0.813 121.391 120.400 0.296 0.000 2.414 75 D HA 0.453 5.098 4.640 0.008 0.000 0.242 75 D C 1.015 177.467 176.300 0.253 0.000 1.129 75 D CA 2.141 56.358 54.000 0.363 0.000 0.885 75 D CB 0.819 41.795 40.800 0.294 0.000 1.198 75 D HN 1.015 nan 8.370 nan 0.000 0.437 76 G N 2.787 111.801 108.800 0.357 0.000 2.611 76 G HA2 -0.290 3.674 3.960 0.008 0.000 0.301 76 G HA3 -0.290 3.674 3.960 0.008 0.000 0.301 76 G C 0.926 175.873 174.900 0.079 0.000 1.233 76 G CA 1.094 46.260 45.100 0.109 0.000 0.993 76 G HN 1.076 nan 8.290 nan 0.000 0.553 77 A N 0.348 123.147 122.820 -0.035 0.000 2.238 77 A HA 0.425 4.750 4.320 0.008 0.000 0.208 77 A C 1.495 179.059 177.584 -0.034 0.000 1.177 77 A CA 1.191 53.207 52.037 -0.034 0.000 0.804 77 A CB -0.147 18.831 19.000 -0.037 0.000 0.823 77 A HN 0.613 nan 8.150 nan 0.000 0.482 78 R N 0.456 120.947 120.500 -0.015 0.000 2.734 78 R HA 0.364 4.709 4.340 0.008 0.000 0.266 78 R C 0.373 176.659 176.300 -0.024 0.000 1.044 78 R CA 0.963 57.061 56.100 -0.004 0.000 1.128 78 R CB 0.370 30.687 30.300 0.029 0.000 1.010 78 R HN 0.449 nan 8.270 nan 0.000 0.461 79 T N -2.428 112.115 114.554 -0.018 0.000 2.887 79 T HA 0.269 4.623 4.350 0.008 0.000 0.292 79 T C -0.477 174.216 174.700 -0.012 0.000 1.087 79 T CA -0.959 61.120 62.100 -0.035 0.000 1.009 79 T CB 1.451 70.297 68.868 -0.038 0.000 1.203 79 T HN 0.670 nan 8.240 nan 0.000 0.518 80 C N 3.584 122.869 119.300 -0.024 0.000 2.373 80 C HA 0.680 5.145 4.460 0.008 0.000 0.354 80 C C 1.193 176.191 174.990 0.015 0.000 1.249 80 C CA -0.095 58.919 59.018 -0.007 0.000 1.784 80 C CB -1.572 26.147 27.740 -0.036 0.000 2.408 80 C HN 1.060 nan 8.230 nan 0.000 0.542 81 S N 4.540 120.272 115.700 0.054 0.000 2.589 81 S HA 0.139 4.614 4.470 0.008 0.000 0.265 81 S C 1.302 175.934 174.600 0.053 0.000 1.342 81 S CA 0.212 58.450 58.200 0.063 0.000 1.005 81 S CB 0.962 64.228 63.200 0.110 0.000 0.909 81 S HN 1.341 nan 8.310 nan 0.000 0.555 82 S N 1.030 116.756 115.700 0.044 0.000 2.400 82 S HA -0.159 4.316 4.470 0.008 0.000 0.232 82 S C 1.691 176.323 174.600 0.053 0.000 1.025 82 S CA 1.163 59.384 58.200 0.035 0.000 0.993 82 S CB -1.304 61.912 63.200 0.026 0.000 0.808 82 S HN 1.177 nan 8.310 nan 0.000 0.478 83 S N 0.308 116.069 115.700 0.101 0.000 2.593 83 S HA 0.481 4.956 4.470 0.008 0.000 0.217 83 S C 1.357 176.045 174.600 0.147 0.000 0.966 83 S CA 0.171 58.462 58.200 0.152 0.000 0.914 83 S CB -0.494 62.844 63.200 0.230 0.000 0.776 83 S HN 1.544 nan 8.310 nan 0.000 0.523 84 G N 0.430 109.273 108.800 0.071 0.000 2.182 84 G HA2 -0.226 3.739 3.960 0.008 0.000 0.248 84 G HA3 -0.226 3.739 3.960 0.008 0.000 0.248 84 G C -0.305 174.475 174.900 -0.199 0.000 1.042 84 G CA -0.203 44.857 45.100 -0.066 0.000 0.775 84 G HN 0.487 nan 8.290 nan 0.000 0.501 85 F N -0.257 119.695 119.950 0.003 0.000 2.508 85 F HA 0.544 5.076 4.527 0.008 0.000 0.325 85 F C 1.317 177.122 175.800 0.007 0.000 1.090 85 F CA -0.941 57.066 58.000 0.010 0.000 0.945 85 F CB 1.382 40.388 39.000 0.010 0.000 1.156 85 F HN 0.223 nan 8.300 nan 0.000 0.463 86 C N 2.343 121.758 119.300 0.192 0.000 2.662 86 C HA 0.457 4.921 4.460 0.008 0.000 0.420 86 C C -0.078 174.986 174.990 0.123 0.000 1.314 86 C CA -0.592 58.499 59.018 0.123 0.000 1.963 86 C CB -0.783 27.026 27.740 0.113 0.000 2.686 86 C HN 0.834 nan 8.230 nan 0.000 0.609 87 Q N 2.074 121.917 119.800 0.072 0.000 2.435 87 Q HA 0.669 5.013 4.340 0.008 0.000 0.282 87 Q C -0.318 175.696 176.000 0.024 0.000 1.020 87 Q CA -0.133 55.700 55.803 0.049 0.000 0.820 87 Q CB 1.796 30.560 28.738 0.043 0.000 1.436 87 Q HN 1.515 nan 8.270 nan 0.000 0.395 88 G N 0.400 109.209 108.800 0.014 0.000 2.610 88 G HA2 -0.125 3.840 3.960 0.008 0.000 0.304 88 G HA3 -0.125 3.840 3.960 0.008 0.000 0.304 88 G C -0.801 174.099 174.900 0.001 0.000 1.309 88 G CA -0.376 44.726 45.100 0.003 0.000 0.906 88 G HN 0.909 nan 8.290 nan 0.000 0.521 89 T N -0.203 114.345 114.554 -0.009 0.000 2.882 89 T HA 0.650 5.004 4.350 0.008 0.000 0.287 89 T C 1.618 176.286 174.700 -0.053 0.000 0.992 89 T CA 0.839 62.928 62.100 -0.019 0.000 1.076 89 T CB 1.097 69.957 68.868 -0.013 0.000 0.961 89 T HN 1.950 nan 8.240 nan 0.000 0.490 90 A N 3.054 125.818 122.820 -0.092 0.000 1.968 90 A HA 0.363 4.688 4.320 0.008 0.000 0.217 90 A C 1.900 179.281 177.584 -0.337 0.000 1.169 90 A CA 1.233 53.126 52.037 -0.239 0.000 0.638 90 A CB -1.079 17.718 19.000 -0.338 0.000 0.812 90 A HN 1.936 nan 8.150 nan 0.000 0.446 91 G N -1.769 106.917 108.800 -0.191 0.000 2.143 91 G HA2 -0.218 3.747 3.960 0.008 0.000 0.249 91 G HA3 -0.218 3.747 3.960 0.008 0.000 0.249 91 G C 0.031 174.918 174.900 -0.020 0.000 0.981 91 G CA 0.294 45.341 45.100 -0.090 0.000 0.665 91 G HN 0.699 nan 8.290 nan 0.000 0.528 92 H N 0.449 119.566 119.070 0.078 0.000 2.615 92 H HA 0.617 5.177 4.556 0.008 0.000 0.363 92 H C 1.028 176.425 175.328 0.116 0.000 1.148 92 H CA 0.148 56.250 56.048 0.091 0.000 1.401 92 H CB 1.029 30.831 29.762 0.067 0.000 1.461 92 H HN 0.565 nan 8.280 nan 0.000 0.588 93 A N 1.308 124.307 122.820 0.299 0.000 2.445 93 A HA 0.352 4.676 4.320 0.008 0.000 0.242 93 A C 1.327 179.099 177.584 0.313 0.000 1.075 93 A CA 0.251 52.439 52.037 0.251 0.000 0.777 93 A CB -0.010 19.131 19.000 0.234 0.000 1.013 93 A HN 0.874 nan 8.150 nan 0.000 0.493 94 A N 1.445 124.393 122.820 0.214 0.000 2.066 94 A HA 0.456 4.781 4.320 0.008 0.000 0.218 94 A C 1.188 178.904 177.584 0.221 0.000 1.157 94 A CA 1.805 53.967 52.037 0.208 0.000 0.670 94 A CB -0.407 18.663 19.000 0.118 0.000 0.804 94 A HN 2.132 nan 8.150 nan 0.000 0.453 95 A N 0.000 122.865 122.820 0.075 0.000 2.254 95 A HA 0.000 4.325 4.320 0.008 0.000 0.244 95 A CA 0.000 51.855 52.037 -0.304 0.000 0.836 95 A CB 0.000 18.878 19.000 -0.204 0.000 0.831 95 A HN 0.000 nan 8.150 nan 0.000 0.486