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 3ogf_1_B DATA FIRST_RESID 11 DATA SEQUENCE PVLLKSTETG QYLRINPDGT VDGTRDRSDP HIQFQISPEG NGEVLLKSTE DATA SEQUENCE TGQYLRINPD GTVDGRDRSD PHIQFQISPE 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 11 P HA 0.000 nan 4.420 nan 0.000 0.216 11 P C 0.000 177.334 177.300 0.056 0.000 1.155 11 P CA 0.000 63.121 63.100 0.034 0.000 0.800 11 P CB 0.000 31.707 31.700 0.011 0.000 0.726 12 V N -1.749 118.222 119.914 0.094 0.000 3.114 12 V HA 0.793 4.920 4.120 0.012 0.000 0.308 12 V C -1.257 174.946 176.094 0.182 0.000 1.168 12 V CA -0.895 61.473 62.300 0.113 0.000 1.015 12 V CB 1.950 33.831 31.823 0.097 0.000 1.050 12 V HN 0.529 nan 8.190 nan 0.000 0.433 13 L N 2.536 123.865 121.223 0.177 0.000 2.334 13 L HA 0.653 5.001 4.340 0.012 0.000 0.272 13 L C -0.788 176.201 176.870 0.200 0.000 1.020 13 L CA -0.752 54.244 54.840 0.260 0.000 0.812 13 L CB 1.856 44.087 42.059 0.287 0.000 1.264 13 L HN 0.551 nan 8.230 nan 0.000 0.439 14 L N 2.906 124.255 121.223 0.210 0.000 2.384 14 L HA 0.443 4.790 4.340 0.012 0.000 0.261 14 L C -0.387 176.471 176.870 -0.019 0.000 1.024 14 L CA -0.323 54.526 54.840 0.016 0.000 0.899 14 L CB 1.210 43.153 42.059 -0.194 0.000 1.243 14 L HN 0.513 nan 8.230 nan 0.000 0.449 15 K N 1.715 122.039 120.400 -0.127 0.000 2.213 15 K HA 0.311 4.638 4.320 0.012 0.000 0.270 15 K C 0.102 176.572 176.600 -0.217 0.000 1.002 15 K CA -0.350 55.733 56.287 -0.340 0.000 0.868 15 K CB 1.697 33.822 32.500 -0.625 0.000 1.093 15 K HN 0.354 nan 8.250 nan 0.000 0.454 16 S N 3.326 118.912 115.700 -0.190 0.000 2.503 16 S HA -0.017 4.460 4.470 0.012 0.000 0.317 16 S C 1.165 175.688 174.600 -0.128 0.000 1.162 16 S CA -0.155 57.970 58.200 -0.126 0.000 1.124 16 S CB -0.217 62.930 63.200 -0.089 0.000 1.207 16 S HN 0.766 nan 8.310 nan 0.000 0.538 17 T N 1.959 116.447 114.554 -0.109 0.000 2.896 17 T HA -0.199 4.158 4.350 0.012 0.000 0.270 17 T C 1.396 176.055 174.700 -0.068 0.000 1.104 17 T CA 1.562 63.608 62.100 -0.090 0.000 1.115 17 T CB -0.333 68.496 68.868 -0.065 0.000 0.843 17 T HN 0.658 nan 8.240 nan 0.000 0.523 18 E N 2.383 122.546 120.200 -0.061 0.000 2.001 18 E HA -0.113 4.245 4.350 0.012 0.000 0.193 18 E C 2.388 178.963 176.600 -0.042 0.000 0.994 18 E CA 2.234 58.607 56.400 -0.044 0.000 0.815 18 E CB -0.803 28.874 29.700 -0.038 0.000 0.770 18 E HN 0.691 nan 8.360 nan 0.000 0.453 19 T N -3.182 111.344 114.554 -0.046 0.000 3.100 19 T HA 0.264 4.622 4.350 0.012 0.000 0.253 19 T C 1.419 176.091 174.700 -0.047 0.000 1.118 19 T CA 0.561 62.639 62.100 -0.036 0.000 1.058 19 T CB -0.078 68.775 68.868 -0.025 0.000 0.953 19 T HN 0.461 nan 8.240 nan 0.000 0.515 20 G N 1.220 109.968 108.800 -0.087 0.000 2.153 20 G HA2 -0.258 3.709 3.960 0.012 0.000 0.252 20 G HA3 -0.258 3.709 3.960 0.012 0.000 0.252 20 G C -0.202 174.584 174.900 -0.189 0.000 0.994 20 G CA 0.147 45.166 45.100 -0.135 0.000 0.698 20 G HN 0.673 nan 8.290 nan 0.000 0.521 21 Q N -0.969 118.744 119.800 -0.144 0.000 2.259 21 Q HA 0.585 4.932 4.340 0.012 0.000 0.246 21 Q C -0.485 175.416 176.000 -0.165 0.000 0.920 21 Q CA -0.535 55.228 55.803 -0.066 0.000 0.895 21 Q CB 0.853 29.593 28.738 0.004 0.000 1.220 21 Q HN 0.407 nan 8.270 nan 0.000 0.439 22 Y N 0.641 120.964 120.300 0.038 0.000 2.361 22 Y HA 0.210 4.762 4.550 0.004 0.000 0.332 22 Y C 0.071 176.025 175.900 0.091 0.000 1.101 22 Y CA -0.878 57.261 58.100 0.065 0.000 1.137 22 Y CB 0.779 39.286 38.460 0.077 0.000 1.207 22 Y HN 0.375 nan 8.280 nan 0.000 0.463 23 L N 4.643 126.017 121.223 0.252 0.000 2.380 23 L HA 0.376 4.723 4.340 0.012 0.000 0.273 23 L C -0.217 176.917 176.870 0.440 0.000 1.138 23 L CA 0.128 55.109 54.840 0.234 0.000 0.832 23 L CB 0.783 42.860 42.059 0.030 0.000 1.124 23 L HN 0.809 nan 8.230 nan 0.000 0.454 24 R N 4.915 125.610 120.500 0.325 0.000 2.621 24 R HA 0.575 4.923 4.340 0.012 0.000 0.284 24 R C -1.406 175.012 176.300 0.198 0.000 0.998 24 R CA -0.674 55.576 56.100 0.250 0.000 0.895 24 R CB 1.653 32.038 30.300 0.141 0.000 1.195 24 R HN 0.626 nan 8.270 nan 0.000 0.450 25 I N 4.155 124.802 120.570 0.128 0.000 2.355 25 I HA 0.278 4.456 4.170 0.012 0.000 0.288 25 I C -0.293 175.840 176.117 0.026 0.000 0.999 25 I CA -0.981 60.373 61.300 0.090 0.000 1.163 25 I CB 1.595 39.649 38.000 0.091 0.000 1.316 25 I HN 0.528 nan 8.210 nan 0.000 0.454 26 N N 7.624 126.312 118.700 -0.020 0.000 2.463 26 N HA 0.257 5.004 4.740 0.012 0.000 0.270 26 N C -1.734 173.736 175.510 -0.067 0.000 1.205 26 N CA -1.505 51.477 53.050 -0.113 0.000 0.974 26 N CB 0.904 39.331 38.487 -0.100 0.000 1.197 26 N HN 0.252 nan 8.380 nan 0.000 0.504 27 P HA -0.136 nan 4.420 nan 0.000 0.216 27 P C 0.438 177.728 177.300 -0.016 0.000 1.150 27 P CA 1.292 64.375 63.100 -0.030 0.000 0.837 27 P CB 0.121 31.797 31.700 -0.038 0.000 0.786 28 D N -1.966 118.418 120.400 -0.027 0.000 2.348 28 D HA 0.019 4.667 4.640 0.012 0.000 0.216 28 D C 1.502 177.800 176.300 -0.003 0.000 0.970 28 D CA 1.104 55.096 54.000 -0.014 0.000 0.889 28 D CB -0.981 39.808 40.800 -0.019 0.000 0.912 28 D HN 0.276 nan 8.370 nan 0.000 0.524 29 G N -0.258 108.543 108.800 0.001 0.000 2.195 29 G HA2 -0.252 3.715 3.960 0.012 0.000 0.224 29 G HA3 -0.252 3.715 3.960 0.012 0.000 0.224 29 G C 0.515 175.426 174.900 0.018 0.000 0.990 29 G CA 0.319 45.428 45.100 0.015 0.000 0.639 29 G HN 0.792 nan 8.290 nan 0.000 0.514 30 T N -1.198 113.360 114.554 0.008 0.000 2.898 30 T HA 0.623 4.980 4.350 0.012 0.000 0.301 30 T C 0.025 174.740 174.700 0.025 0.000 1.049 30 T CA 0.046 62.153 62.100 0.011 0.000 1.095 30 T CB 2.529 71.397 68.868 -0.000 0.000 0.976 30 T HN 0.945 nan 8.240 nan 0.000 0.539 31 V N 3.301 123.235 119.914 0.033 0.000 2.709 31 V HA 0.669 4.796 4.120 0.012 0.000 0.308 31 V C -0.956 175.167 176.094 0.047 0.000 1.062 31 V CA -0.742 61.591 62.300 0.056 0.000 0.901 31 V CB 1.876 33.741 31.823 0.070 0.000 1.003 31 V HN 1.271 nan 8.190 nan 0.000 0.425 32 D N 2.242 122.678 120.400 0.061 0.000 2.768 32 D HA 0.664 5.311 4.640 0.012 0.000 0.327 32 D C -0.248 176.096 176.300 0.073 0.000 1.302 32 D CA -0.309 53.721 54.000 0.050 0.000 0.897 32 D CB 1.520 42.340 40.800 0.033 0.000 1.420 32 D HN 0.752 nan 8.370 nan 0.000 0.494 33 G N -1.843 106.993 108.800 0.061 0.000 2.473 33 G HA2 0.611 4.578 3.960 0.012 0.000 0.321 33 G HA3 0.611 4.578 3.960 0.012 0.000 0.321 33 G C -1.129 173.821 174.900 0.084 0.000 1.200 33 G CA -0.588 44.560 45.100 0.080 0.000 0.963 33 G HN 0.603 nan 8.290 nan 0.000 0.483 34 T N -0.971 113.660 114.554 0.127 0.000 2.886 34 T HA 0.355 4.713 4.350 0.012 0.000 0.330 34 T C 0.449 175.273 174.700 0.206 0.000 1.488 34 T CA -0.631 61.541 62.100 0.120 0.000 1.054 34 T CB 1.411 70.328 68.868 0.082 0.000 1.348 34 T HN 0.454 nan 8.240 nan 0.000 0.489 35 R N 0.967 121.562 120.500 0.157 0.000 2.300 35 R HA 0.160 4.507 4.340 0.012 0.000 0.199 35 R C -0.085 176.287 176.300 0.120 0.000 0.920 35 R CA -0.203 56.023 56.100 0.209 0.000 1.046 35 R CB 0.125 30.501 30.300 0.127 0.000 0.984 35 R HN 0.433 nan 8.270 nan 0.000 0.493 36 D N 1.863 122.291 120.400 0.047 0.000 2.398 36 D HA -0.025 4.622 4.640 0.012 0.000 0.250 36 D C 0.924 177.151 176.300 -0.121 0.000 1.287 36 D CA 0.120 54.104 54.000 -0.027 0.000 0.992 36 D CB 0.421 41.207 40.800 -0.023 0.000 1.071 36 D HN 0.019 nan 8.370 nan 0.000 0.514 37 R N 1.949 122.321 120.500 -0.212 0.000 2.189 37 R HA -0.043 4.305 4.340 0.012 0.000 0.218 37 R C 0.325 176.463 176.300 -0.269 0.000 1.074 37 R CA 0.352 56.199 56.100 -0.421 0.000 0.991 37 R CB 0.161 30.185 30.300 -0.461 0.000 0.883 37 R HN 0.422 nan 8.270 nan 0.000 0.457 38 S N 0.116 115.709 115.700 -0.179 0.000 2.616 38 S HA 0.120 4.597 4.470 0.012 0.000 0.277 38 S C -0.513 174.015 174.600 -0.120 0.000 1.234 38 S CA -1.081 57.021 58.200 -0.164 0.000 1.028 38 S CB 1.775 64.881 63.200 -0.156 0.000 0.988 38 S HN 0.099 nan 8.310 nan 0.000 0.522 39 D N 1.555 121.887 120.400 -0.113 0.000 2.401 39 D HA 0.226 4.873 4.640 0.012 0.000 0.254 39 D C -1.598 174.668 176.300 -0.057 0.000 1.192 39 D CA -1.983 51.989 54.000 -0.047 0.000 0.885 39 D CB 0.992 41.775 40.800 -0.028 0.000 1.147 39 D HN 0.160 nan 8.370 nan 0.000 0.478 40 P HA -0.120 nan 4.420 nan 0.000 0.221 40 P C 0.336 177.459 177.300 -0.295 0.000 1.145 40 P CA 1.195 64.180 63.100 -0.191 0.000 0.795 40 P CB 0.081 31.638 31.700 -0.238 0.000 0.775 41 H N -1.363 117.621 119.070 -0.143 0.000 2.555 41 H HA 0.116 4.679 4.556 0.011 0.000 0.269 41 H C 1.556 176.728 175.328 -0.259 0.000 0.988 41 H CA 0.537 56.479 56.048 -0.178 0.000 1.178 41 H CB -0.563 29.141 29.762 -0.098 0.000 1.373 41 H HN 0.262 nan 8.280 nan 0.000 0.588 42 I N -2.055 118.432 120.570 -0.138 0.000 3.927 42 I HA 0.237 4.415 4.170 0.012 0.000 0.332 42 I C -0.567 175.445 176.117 -0.176 0.000 1.485 42 I CA -0.282 60.962 61.300 -0.092 0.000 1.131 42 I CB 0.337 38.376 38.000 0.065 0.000 1.092 42 I HN -0.081 nan 8.210 nan 0.000 0.410 43 Q N 1.750 121.313 119.800 -0.395 0.000 2.372 43 Q HA 0.541 4.888 4.340 0.012 0.000 0.259 43 Q C -1.492 174.268 176.000 -0.401 0.000 0.993 43 Q CA -0.534 55.127 55.803 -0.236 0.000 0.854 43 Q CB 1.753 30.400 28.738 -0.151 0.000 1.231 43 Q HN 0.267 nan 8.270 nan 0.000 0.462 44 F N 0.803 120.760 119.950 0.011 0.000 2.507 44 F HA 0.382 4.918 4.527 0.015 0.000 0.327 44 F C 0.213 176.016 175.800 0.005 0.000 1.068 44 F CA -0.917 57.088 58.000 0.009 0.000 0.965 44 F CB 1.558 40.569 39.000 0.018 0.000 1.192 44 F HN 0.351 nan 8.300 nan 0.000 0.476 45 Q N 2.647 122.553 119.800 0.177 0.000 2.331 45 Q HA 0.569 4.916 4.340 0.012 0.000 0.267 45 Q C -1.394 174.663 176.000 0.096 0.000 1.006 45 Q CA -0.546 55.319 55.803 0.103 0.000 0.818 45 Q CB 1.453 30.222 28.738 0.052 0.000 1.276 45 Q HN 0.711 nan 8.270 nan 0.000 0.450 46 I N 2.951 123.563 120.570 0.070 0.000 2.342 46 I HA 0.265 4.443 4.170 0.012 0.000 0.291 46 I C -0.342 175.795 176.117 0.033 0.000 1.010 46 I CA -0.193 61.136 61.300 0.047 0.000 1.308 46 I CB 1.510 39.530 38.000 0.032 0.000 1.400 46 I HN 0.556 nan 8.210 nan 0.000 0.488 47 S N 6.008 121.725 115.700 0.029 0.000 2.600 47 S HA 0.609 5.086 4.470 0.012 0.000 0.300 47 S C -2.391 172.218 174.600 0.015 0.000 1.087 47 S CA -1.084 57.129 58.200 0.021 0.000 0.965 47 S CB 1.582 64.795 63.200 0.022 0.000 1.089 47 S HN 0.436 nan 8.310 nan 0.000 0.496 48 P HA 0.517 nan 4.420 nan 0.000 0.283 48 P C -0.400 176.907 177.300 0.011 0.000 1.412 48 P CA -0.248 62.858 63.100 0.011 0.000 0.912 48 P CB 0.574 32.279 31.700 0.008 0.000 1.132 49 E N 0.988 121.196 120.200 0.013 0.000 2.652 49 E HA 0.256 4.613 4.350 0.012 0.000 0.197 49 E C 0.738 177.345 176.600 0.012 0.000 0.936 49 E CA 0.120 56.528 56.400 0.012 0.000 1.638 49 E CB 0.265 29.973 29.700 0.014 0.000 1.884 49 E HN 0.536 nan 8.360 nan 0.000 1.005 50 G N 2.026 110.834 108.800 0.014 0.000 2.804 50 G HA2 -0.322 3.646 3.960 0.012 0.000 0.230 50 G HA3 -0.322 3.646 3.960 0.012 0.000 0.230 50 G C -0.192 174.717 174.900 0.014 0.000 1.386 50 G CA 0.042 45.150 45.100 0.013 0.000 0.875 50 G HN 0.392 nan 8.290 nan 0.000 0.557 51 N N -1.590 117.117 118.700 0.011 0.000 6.420 51 N HA 0.165 4.912 4.740 0.012 0.000 0.404 51 N C 0.930 176.449 175.510 0.016 0.000 0.965 51 N CA 2.174 55.231 53.050 0.011 0.000 1.925 51 N CB -0.435 38.058 38.487 0.011 0.000 0.731 51 N HN 2.842 nan 8.380 nan 0.000 0.511 52 G N -0.176 108.633 108.800 0.015 0.000 2.939 52 G HA2 -0.008 3.959 3.960 0.012 0.000 0.278 52 G HA3 -0.008 3.959 3.960 0.012 0.000 0.278 52 G C -0.728 174.187 174.900 0.024 0.000 1.487 52 G CA 0.706 45.818 45.100 0.020 0.000 0.935 52 G HN 0.934 nan 8.290 nan 0.000 0.553 53 E N -1.438 118.780 120.200 0.030 0.000 2.307 53 E HA 0.540 4.898 4.350 0.012 0.000 0.280 53 E C -0.181 176.453 176.600 0.057 0.000 0.900 53 E CA -0.080 56.342 56.400 0.037 0.000 0.790 53 E CB 1.738 31.446 29.700 0.014 0.000 1.261 53 E HN 1.666 nan 8.360 nan 0.000 0.405 54 V N 1.928 121.898 119.914 0.094 0.000 2.864 54 V HA 0.718 4.845 4.120 0.012 0.000 0.314 54 V C -0.571 175.639 176.094 0.193 0.000 1.073 54 V CA -0.903 61.467 62.300 0.117 0.000 0.956 54 V CB 1.450 33.333 31.823 0.100 0.000 1.023 54 V HN 0.630 nan 8.190 nan 0.000 0.435 55 L N 3.166 124.502 121.223 0.188 0.000 2.352 55 L HA 0.635 4.982 4.340 0.012 0.000 0.269 55 L C -0.681 176.321 176.870 0.220 0.000 1.034 55 L CA -0.720 54.286 54.840 0.276 0.000 0.806 55 L CB 1.667 43.895 42.059 0.281 0.000 1.244 55 L HN 0.533 nan 8.230 nan 0.000 0.447 56 L N 2.644 124.002 121.223 0.225 0.000 2.366 56 L HA 0.459 4.806 4.340 0.012 0.000 0.266 56 L C -0.410 176.465 176.870 0.009 0.000 1.010 56 L CA -0.334 54.525 54.840 0.032 0.000 0.879 56 L CB 1.316 43.266 42.059 -0.181 0.000 1.228 56 L HN 0.520 nan 8.230 nan 0.000 0.439 57 K N 1.854 122.204 120.400 -0.083 0.000 2.185 57 K HA 0.335 4.662 4.320 0.012 0.000 0.269 57 K C 0.032 176.513 176.600 -0.198 0.000 0.987 57 K CA -0.370 55.745 56.287 -0.287 0.000 0.865 57 K CB 1.754 33.935 32.500 -0.532 0.000 1.090 57 K HN 0.392 nan 8.250 nan 0.000 0.450 58 S N 3.227 118.816 115.700 -0.185 0.000 2.503 58 S HA -0.014 4.463 4.470 0.012 0.000 0.317 58 S C 1.131 175.653 174.600 -0.129 0.000 1.162 58 S CA -0.209 57.916 58.200 -0.125 0.000 1.124 58 S CB -0.174 62.971 63.200 -0.092 0.000 1.207 58 S HN 0.750 nan 8.310 nan 0.000 0.538 59 T N 1.837 116.327 114.554 -0.106 0.000 2.969 59 T HA -0.161 4.197 4.350 0.012 0.000 0.271 59 T C 1.339 175.997 174.700 -0.069 0.000 1.127 59 T CA 1.422 63.468 62.100 -0.089 0.000 1.102 59 T CB -0.258 68.572 68.868 -0.063 0.000 0.855 59 T HN 0.663 nan 8.240 nan 0.000 0.536 60 E N 2.547 122.709 120.200 -0.063 0.000 2.004 60 E HA -0.094 4.263 4.350 0.012 0.000 0.192 60 E C 2.366 178.939 176.600 -0.046 0.000 0.987 60 E CA 2.103 58.475 56.400 -0.046 0.000 0.822 60 E CB -0.815 28.862 29.700 -0.039 0.000 0.779 60 E HN 0.634 nan 8.360 nan 0.000 0.458 61 T N -2.919 111.604 114.554 -0.051 0.000 3.113 61 T HA 0.234 4.591 4.350 0.012 0.000 0.256 61 T C 1.426 176.092 174.700 -0.058 0.000 1.131 61 T CA 0.580 62.654 62.100 -0.043 0.000 1.074 61 T CB -0.224 68.624 68.868 -0.032 0.000 0.944 61 T HN 0.483 nan 8.240 nan 0.000 0.516 62 G N 1.171 109.912 108.800 -0.098 0.000 2.179 62 G HA2 -0.258 3.710 3.960 0.012 0.000 0.257 62 G HA3 -0.258 3.710 3.960 0.012 0.000 0.257 62 G C -0.217 174.551 174.900 -0.220 0.000 1.010 62 G CA 0.172 45.181 45.100 -0.151 0.000 0.736 62 G HN 0.673 nan 8.290 nan 0.000 0.513 63 Q N -1.129 118.564 119.800 -0.177 0.000 2.227 63 Q HA 0.619 4.966 4.340 0.012 0.000 0.245 63 Q C -0.438 175.430 176.000 -0.219 0.000 0.926 63 Q CA -0.589 55.148 55.803 -0.109 0.000 0.895 63 Q CB 0.909 29.637 28.738 -0.016 0.000 1.230 63 Q HN 0.410 nan 8.270 nan 0.000 0.450 64 Y N 0.371 120.692 120.300 0.035 0.000 2.387 64 Y HA 0.255 4.814 4.550 0.015 0.000 0.330 64 Y C -0.069 175.884 175.900 0.089 0.000 1.133 64 Y CA -0.936 57.201 58.100 0.063 0.000 1.152 64 Y CB 0.876 39.380 38.460 0.074 0.000 1.215 64 Y HN 0.355 nan 8.280 nan 0.000 0.466 65 L N 4.276 125.664 121.223 0.274 0.000 2.331 65 L HA 0.420 4.767 4.340 0.012 0.000 0.278 65 L C -0.352 176.791 176.870 0.456 0.000 1.106 65 L CA -0.039 54.953 54.840 0.253 0.000 0.824 65 L CB 0.821 42.911 42.059 0.052 0.000 1.142 65 L HN 0.790 nan 8.230 nan 0.000 0.443 66 R N 5.168 125.863 120.500 0.325 0.000 2.575 66 R HA 0.559 4.906 4.340 0.012 0.000 0.293 66 R C -1.322 175.099 176.300 0.202 0.000 0.983 66 R CA -0.654 55.592 56.100 0.244 0.000 0.887 66 R CB 1.605 31.985 30.300 0.132 0.000 1.184 66 R HN 0.622 nan 8.270 nan 0.000 0.445 67 I N 4.330 124.990 120.570 0.151 0.000 2.330 67 I HA 0.254 4.432 4.170 0.012 0.000 0.289 67 I C -0.178 176.008 176.117 0.114 0.000 1.001 67 I CA -0.867 60.509 61.300 0.126 0.000 1.193 67 I CB 1.496 39.566 38.000 0.115 0.000 1.345 67 I HN 0.519 nan 8.210 nan 0.000 0.461 68 N N 7.775 126.511 118.700 0.060 0.000 2.493 68 N HA 0.247 4.994 4.740 0.012 0.000 0.275 68 N C -1.777 173.760 175.510 0.047 0.000 1.186 68 N CA -1.398 51.651 53.050 -0.002 0.000 0.978 68 N CB 1.188 39.645 38.487 -0.050 0.000 1.184 68 N HN 0.251 nan 8.380 nan 0.000 0.487 69 P HA -0.158 nan 4.420 nan 0.000 0.216 69 P C 0.586 177.906 177.300 0.033 0.000 1.150 69 P CA 1.335 64.473 63.100 0.064 0.000 0.843 69 P CB 0.127 31.859 31.700 0.054 0.000 0.787 70 D N -1.777 118.630 120.400 0.013 0.000 2.310 70 D HA -0.022 4.625 4.640 0.012 0.000 0.212 70 D C 1.513 177.823 176.300 0.017 0.000 0.965 70 D CA 1.370 55.376 54.000 0.010 0.000 0.879 70 D CB -0.987 39.813 40.800 -0.000 0.000 0.921 70 D HN 0.299 nan 8.370 nan 0.000 0.510 71 G N -0.585 108.230 108.800 0.026 0.000 2.192 71 G HA2 -0.207 3.760 3.960 0.012 0.000 0.193 71 G HA3 -0.207 3.760 3.960 0.012 0.000 0.193 71 G C 0.463 175.384 174.900 0.034 0.000 0.999 71 G CA 0.225 45.345 45.100 0.032 0.000 0.659 71 G HN 0.776 nan 8.290 nan 0.000 0.503 72 T N -1.281 113.289 114.554 0.027 0.000 2.828 72 T HA 0.687 5.044 4.350 0.012 0.000 0.290 72 T C -0.084 174.641 174.700 0.042 0.000 1.019 72 T CA -0.117 61.999 62.100 0.027 0.000 1.031 72 T CB 2.624 71.499 68.868 0.013 0.000 1.001 72 T HN 0.938 nan 8.240 nan 0.000 0.531 73 V N 2.835 122.776 119.914 0.045 0.000 2.686 73 V HA 0.627 4.754 4.120 0.012 0.000 0.306 73 V C -1.112 175.014 176.094 0.054 0.000 1.065 73 V CA -0.774 61.566 62.300 0.067 0.000 0.894 73 V CB 1.868 33.740 31.823 0.081 0.000 1.004 73 V HN 1.268 nan 8.190 nan 0.000 0.424 74 D N 2.465 122.904 120.400 0.065 0.000 2.825 74 D HA 0.729 5.376 4.640 0.012 0.000 0.327 74 D C -0.111 176.232 176.300 0.072 0.000 1.277 74 D CA -0.257 53.773 54.000 0.052 0.000 0.950 74 D CB 1.547 42.366 40.800 0.032 0.000 1.438 74 D HN 0.732 nan 8.370 nan 0.000 0.526 75 G N -1.721 107.114 108.800 0.058 0.000 2.685 75 G HA2 0.572 4.540 3.960 0.012 0.000 0.298 75 G HA3 0.572 4.540 3.960 0.012 0.000 0.298 75 G C -0.179 174.767 174.900 0.077 0.000 1.277 75 G CA -0.901 44.243 45.100 0.074 0.000 0.986 75 G HN 0.381 nan 8.290 nan 0.000 0.487 76 R N -1.022 119.575 120.500 0.161 0.000 2.446 76 R HA 0.145 4.492 4.340 0.012 0.000 0.254 76 R C -0.340 176.046 176.300 0.143 0.000 0.918 76 R CA -0.354 55.878 56.100 0.220 0.000 1.069 76 R CB 0.761 31.136 30.300 0.125 0.000 1.194 76 R HN 0.440 nan 8.270 nan 0.000 0.534 77 D N 2.180 122.616 120.400 0.060 0.000 2.441 77 D HA -0.016 4.632 4.640 0.012 0.000 0.243 77 D C 0.953 177.185 176.300 -0.114 0.000 1.257 77 D CA 0.165 54.152 54.000 -0.022 0.000 1.027 77 D CB 0.431 41.213 40.800 -0.030 0.000 1.084 77 D HN 0.024 nan 8.370 nan 0.000 0.514 78 R N 1.832 122.213 120.500 -0.199 0.000 2.236 78 R HA -0.029 4.319 4.340 0.012 0.000 0.208 78 R C 0.242 176.378 176.300 -0.273 0.000 1.036 78 R CA 0.267 56.115 56.100 -0.419 0.000 1.001 78 R CB 0.163 30.183 30.300 -0.466 0.000 0.896 78 R HN 0.421 nan 8.270 nan 0.000 0.464 79 S N -0.002 115.589 115.700 -0.182 0.000 2.617 79 S HA 0.134 4.611 4.470 0.012 0.000 0.283 79 S C -0.531 173.987 174.600 -0.137 0.000 1.189 79 S CA -1.092 57.008 58.200 -0.167 0.000 1.036 79 S CB 1.855 64.965 63.200 -0.150 0.000 1.014 79 S HN 0.078 nan 8.310 nan 0.000 0.522 80 D N 1.608 121.931 120.400 -0.128 0.000 2.417 80 D HA 0.230 4.877 4.640 0.012 0.000 0.250 80 D C -1.615 174.612 176.300 -0.121 0.000 1.166 80 D CA -1.942 52.009 54.000 -0.081 0.000 0.881 80 D CB 1.039 41.820 40.800 -0.031 0.000 1.164 80 D HN 0.182 nan 8.370 nan 0.000 0.467 81 P HA -0.086 nan 4.420 nan 0.000 0.225 81 P C 0.212 177.296 177.300 -0.361 0.000 1.148 81 P CA 1.113 64.039 63.100 -0.291 0.000 0.779 81 P CB 0.071 31.545 31.700 -0.376 0.000 0.780 82 H N -1.261 117.728 119.070 -0.134 0.000 2.547 82 H HA 0.166 4.731 4.556 0.014 0.000 0.266 82 H C 1.473 176.667 175.328 -0.223 0.000 0.988 82 H CA 0.292 56.242 56.048 -0.163 0.000 1.147 82 H CB -0.434 29.277 29.762 -0.085 0.000 1.365 82 H HN 0.253 nan 8.280 nan 0.000 0.589 83 I N -2.541 117.949 120.570 -0.133 0.000 3.966 83 I HA 0.245 4.422 4.170 0.012 0.000 0.324 83 I C -0.601 175.440 176.117 -0.127 0.000 1.517 83 I CA -0.348 60.908 61.300 -0.073 0.000 1.117 83 I CB 0.442 38.495 38.000 0.088 0.000 1.190 83 I HN -0.096 nan 8.210 nan 0.000 0.466 84 Q N 1.870 121.477 119.800 -0.322 0.000 2.372 84 Q HA 0.521 4.868 4.340 0.012 0.000 0.259 84 Q C -1.434 174.378 176.000 -0.314 0.000 0.993 84 Q CA -0.523 55.173 55.803 -0.180 0.000 0.854 84 Q CB 1.588 30.247 28.738 -0.132 0.000 1.231 84 Q HN 0.268 nan 8.270 nan 0.000 0.462 85 F N 0.924 120.885 119.950 0.018 0.000 2.483 85 F HA 0.368 4.896 4.527 0.001 0.000 0.329 85 F C 0.321 176.127 175.800 0.010 0.000 1.064 85 F CA -0.861 57.148 58.000 0.016 0.000 0.986 85 F CB 1.434 40.449 39.000 0.025 0.000 1.218 85 F HN 0.354 nan 8.300 nan 0.000 0.484 86 Q N 2.272 122.186 119.800 0.189 0.000 2.330 86 Q HA 0.555 4.902 4.340 0.012 0.000 0.269 86 Q C -1.471 174.589 176.000 0.101 0.000 1.022 86 Q CA -0.507 55.360 55.803 0.108 0.000 0.796 86 Q CB 1.355 30.126 28.738 0.056 0.000 1.271 86 Q HN 0.682 nan 8.270 nan 0.000 0.450 87 I N 3.292 123.906 120.570 0.073 0.000 2.301 87 I HA 0.245 4.422 4.170 0.012 0.000 0.292 87 I C -0.394 175.744 176.117 0.035 0.000 1.046 87 I CA -0.239 61.091 61.300 0.050 0.000 1.282 87 I CB 1.296 39.316 38.000 0.035 0.000 1.409 87 I HN 0.535 nan 8.210 nan 0.000 0.484 88 S N 6.698 122.417 115.700 0.032 0.000 2.593 88 S HA 0.589 5.066 4.470 0.012 0.000 0.297 88 S C -2.248 172.362 174.600 0.017 0.000 1.112 88 S CA -1.060 57.154 58.200 0.024 0.000 1.043 88 S CB 1.313 64.527 63.200 0.024 0.000 1.054 88 S HN 0.437 nan 8.310 nan 0.000 0.516 89 P HA 0.567 nan 4.420 nan 0.000 0.284 89 P C -0.759 176.548 177.300 0.012 0.000 1.432 89 P CA -0.289 62.818 63.100 0.013 0.000 0.929 89 P CB 0.409 32.115 31.700 0.010 0.000 1.158 90 E N 0.000 120.209 120.200 0.014 0.000 2.725 90 E HA 0.000 4.357 4.350 0.012 0.000 0.291 90 E CA 0.000 56.408 56.400 0.013 0.000 0.976 90 E CB 0.000 29.709 29.700 0.015 0.000 0.812 90 E HN 0.000 nan 8.360 nan 0.000 0.440