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 2iia_1_A DATA FIRST_RESID 4 DATA SEQUENCE IGRTCWAIAE GYIPPXXXXX XXXXXXXETV CILNAGDEDA HVEITIYYSD DATA SEQUENCE KEPVGPYRLT VPARRTKHVR FNDLNDPAPI PHDTDFASVI QSNVPIVVQH DATA SEQUENCE T 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 4 I HA 0.000 nan 4.170 nan 0.000 0.288 4 I C 0.000 176.178 176.117 0.101 0.000 1.063 4 I CA 0.000 61.337 61.300 0.062 0.000 1.566 4 I CB 0.000 38.030 38.000 0.050 0.000 1.214 5 G N 4.716 113.596 108.800 0.133 0.000 2.378 5 G HA2 0.064 4.016 3.960 -0.013 0.000 0.198 5 G HA3 0.064 4.016 3.960 -0.013 0.000 0.198 5 G C -1.176 173.833 174.900 0.181 0.000 1.223 5 G CA -0.880 44.370 45.100 0.249 0.000 1.088 5 G HN 0.610 nan 8.290 nan 0.000 0.530 6 R N -1.344 119.320 120.500 0.274 0.000 2.836 6 R HA 0.695 5.027 4.340 -0.013 0.000 0.269 6 R C 1.045 177.429 176.300 0.140 0.000 1.010 6 R CA -0.139 55.971 56.100 0.017 0.000 0.930 6 R CB 1.606 31.637 30.300 -0.449 0.000 1.218 6 R HN 0.831 nan 8.270 nan 0.000 0.473 7 T N -3.890 110.678 114.554 0.024 0.000 3.086 7 T HA 0.154 4.496 4.350 -0.013 0.000 0.250 7 T C 0.461 175.211 174.700 0.084 0.000 1.074 7 T CA -0.111 62.043 62.100 0.090 0.000 0.988 7 T CB 0.012 68.911 68.868 0.052 0.000 0.988 7 T HN 0.387 nan 8.240 nan 0.000 0.530 8 C N 1.310 120.575 119.300 -0.058 0.000 2.446 8 C HA 0.759 5.211 4.460 -0.013 0.000 0.329 8 C C -1.969 172.875 174.990 -0.244 0.000 1.166 8 C CA -1.281 57.714 59.018 -0.038 0.000 1.341 8 C CB -0.234 27.478 27.740 -0.047 0.000 1.970 8 C HN 0.632 nan 8.230 nan 0.000 0.452 9 W N 4.005 125.323 121.300 0.030 0.000 2.819 9 W HA 0.714 5.366 4.660 -0.014 0.000 0.337 9 W C -0.156 176.380 176.519 0.029 0.000 1.077 9 W CA -0.220 57.141 57.345 0.026 0.000 1.226 9 W CB 1.973 31.452 29.460 0.031 0.000 1.419 9 W HN 0.957 nan 8.180 nan 0.000 0.502 10 A N 3.173 126.126 122.820 0.220 0.000 2.401 10 A HA 0.911 5.223 4.320 -0.013 0.000 0.310 10 A C -1.443 176.207 177.584 0.110 0.000 1.075 10 A CA -0.766 51.348 52.037 0.128 0.000 0.746 10 A CB 1.019 20.035 19.000 0.027 0.000 1.277 10 A HN 0.607 nan 8.150 nan 0.000 0.425 11 I N 2.143 122.743 120.570 0.051 0.000 2.448 11 I HA 0.350 4.512 4.170 -0.013 0.000 0.281 11 I C 1.001 177.054 176.117 -0.107 0.000 1.027 11 I CA -0.475 60.797 61.300 -0.046 0.000 1.111 11 I CB 1.988 39.907 38.000 -0.135 0.000 1.236 11 I HN 0.783 nan 8.210 nan 0.000 0.452 12 A N 4.430 127.193 122.820 -0.096 0.000 2.169 12 A HA 0.076 4.388 4.320 -0.013 0.000 0.212 12 A C 0.711 178.206 177.584 -0.148 0.000 1.153 12 A CA 0.957 52.932 52.037 -0.103 0.000 0.756 12 A CB -0.074 18.882 19.000 -0.073 0.000 0.813 12 A HN 0.664 nan 8.150 nan 0.000 0.471 13 E N -0.870 119.207 120.200 -0.205 0.000 2.260 13 E HA 0.558 4.900 4.350 -0.013 0.000 0.266 13 E C -0.445 175.898 176.600 -0.428 0.000 0.887 13 E CA 0.030 56.274 56.400 -0.261 0.000 0.777 13 E CB 1.243 30.856 29.700 -0.146 0.000 1.205 13 E HN 0.225 nan 8.360 nan 0.000 0.414 14 G N 2.538 110.883 108.800 -0.757 0.000 2.612 14 G HA2 0.618 4.570 3.960 -0.013 0.000 0.298 14 G HA3 0.618 4.570 3.960 -0.013 0.000 0.298 14 G C -2.012 172.214 174.900 -1.123 0.000 1.336 14 G CA -0.753 43.613 45.100 -1.222 0.000 0.953 14 G HN 0.391 nan 8.290 nan 0.000 0.482 15 Y N 0.611 120.475 120.300 -0.727 0.000 2.424 15 Y HA 0.553 5.097 4.550 -0.011 0.000 0.323 15 Y C -1.502 174.389 175.900 -0.016 0.000 1.174 15 Y CA -0.995 56.948 58.100 -0.262 0.000 1.060 15 Y CB 1.415 39.774 38.460 -0.168 0.000 1.314 15 Y HN 0.530 nan 8.280 nan 0.000 0.439 16 I N 8.833 129.119 120.570 -0.472 0.000 2.355 16 I HA 0.406 4.568 4.170 -0.013 0.000 0.288 16 I C -2.351 173.324 176.117 -0.736 0.000 0.999 16 I CA -2.165 58.864 61.300 -0.452 0.000 1.163 16 I CB 1.790 39.504 38.000 -0.477 0.000 1.316 16 I HN 0.372 nan 8.210 nan 0.000 0.454 17 P HA 0.212 nan 4.420 nan 0.000 0.271 17 P C -2.536 174.736 177.300 -0.047 0.000 1.218 17 P CA -1.116 61.914 63.100 -0.117 0.000 0.780 17 P CB 0.110 31.879 31.700 0.115 0.000 0.901 32 T N 1.885 116.581 114.554 0.238 0.000 2.952 32 T HA 0.605 4.947 4.350 -0.013 0.000 0.305 32 T C -0.734 173.969 174.700 0.005 0.000 1.064 32 T CA -0.641 61.467 62.100 0.014 0.000 1.008 32 T CB 1.430 70.260 68.868 -0.063 0.000 1.078 32 T HN 0.360 nan 8.240 nan 0.000 0.459 33 V N -0.318 119.484 119.914 -0.188 0.000 2.417 33 V HA 0.667 4.779 4.120 -0.013 0.000 0.291 33 V C -0.136 175.797 176.094 -0.268 0.000 1.024 33 V CA -0.901 61.297 62.300 -0.168 0.000 0.861 33 V CB 0.574 32.280 31.823 -0.196 0.000 0.985 33 V HN 1.030 nan 8.190 nan 0.000 0.436 34 C N 6.489 125.601 119.300 -0.314 0.000 2.307 34 C HA 0.682 5.135 4.460 -0.013 0.000 0.340 34 C C 0.307 175.156 174.990 -0.234 0.000 1.275 34 C CA -0.438 58.351 59.018 -0.383 0.000 1.811 34 C CB -0.648 26.827 27.740 -0.443 0.000 2.372 34 C HN 0.823 nan 8.230 nan 0.000 0.531 35 I N 4.157 124.641 120.570 -0.143 0.000 2.474 35 I HA 0.498 4.661 4.170 -0.013 0.000 0.294 35 I C -0.520 175.546 176.117 -0.086 0.000 1.005 35 I CA -0.597 60.610 61.300 -0.155 0.000 1.113 35 I CB 1.616 39.541 38.000 -0.124 0.000 1.289 35 I HN 0.394 nan 8.210 nan 0.000 0.436 36 L N 6.221 127.383 121.223 -0.102 0.000 2.356 36 L HA 0.533 4.866 4.340 -0.013 0.000 0.277 36 L C -0.871 175.977 176.870 -0.036 0.000 0.996 36 L CA -0.148 54.662 54.840 -0.050 0.000 0.822 36 L CB 1.484 43.516 42.059 -0.045 0.000 1.256 36 L HN 0.521 nan 8.230 nan 0.000 0.413 37 N N 3.888 122.576 118.700 -0.019 0.000 2.621 37 N HA 0.461 5.193 4.740 -0.013 0.000 0.237 37 N C 0.268 175.775 175.510 -0.004 0.000 0.997 37 N CA 0.225 53.270 53.050 -0.009 0.000 0.918 37 N CB 1.607 40.085 38.487 -0.016 0.000 1.122 37 N HN 0.775 nan 8.380 nan 0.000 0.510 38 A N 2.061 124.884 122.820 0.005 0.000 2.238 38 A HA 0.310 4.623 4.320 -0.013 0.000 0.208 38 A C 1.121 178.708 177.584 0.006 0.000 1.177 38 A CA 0.358 52.399 52.037 0.006 0.000 0.804 38 A CB -0.436 18.572 19.000 0.013 0.000 0.823 38 A HN 0.579 nan 8.150 nan 0.000 0.482 39 G N -1.252 107.550 108.800 0.004 0.000 2.588 39 G HA2 0.372 4.324 3.960 -0.013 0.000 0.281 39 G HA3 0.372 4.324 3.960 -0.013 0.000 0.281 39 G C -0.184 174.712 174.900 -0.006 0.000 1.236 39 G CA -0.182 44.918 45.100 0.001 0.000 0.969 39 G HN 0.130 nan 8.290 nan 0.000 0.504 40 D N -0.450 119.946 120.400 -0.006 0.000 2.339 40 D HA 0.083 4.715 4.640 -0.013 0.000 0.217 40 D C 0.543 176.834 176.300 -0.015 0.000 1.050 40 D CA 0.563 54.559 54.000 -0.008 0.000 0.856 40 D CB 0.623 41.421 40.800 -0.003 0.000 0.922 40 D HN 0.471 nan 8.370 nan 0.000 0.518 41 E N 0.949 121.133 120.200 -0.027 0.000 2.207 41 E HA 0.210 4.552 4.350 -0.013 0.000 0.270 41 E C -0.682 175.869 176.600 -0.083 0.000 0.927 41 E CA -0.814 55.557 56.400 -0.047 0.000 0.799 41 E CB 1.626 31.296 29.700 -0.051 0.000 1.172 41 E HN -0.120 nan 8.360 nan 0.000 0.404 42 D N 1.145 121.475 120.400 -0.116 0.000 2.414 42 D HA 0.191 4.823 4.640 -0.013 0.000 0.242 42 D C -0.550 175.547 176.300 -0.338 0.000 1.129 42 D CA 0.179 54.077 54.000 -0.170 0.000 0.885 42 D CB 0.889 41.614 40.800 -0.124 0.000 1.198 42 D HN 0.423 nan 8.370 nan 0.000 0.437 43 A N 2.676 125.359 122.820 -0.228 0.000 2.252 43 A HA 0.287 4.600 4.320 -0.013 0.000 0.309 43 A C -0.660 176.835 177.584 -0.148 0.000 1.285 43 A CA -0.525 51.395 52.037 -0.194 0.000 0.900 43 A CB -0.043 18.923 19.000 -0.058 0.000 1.157 43 A HN 0.616 nan 8.150 nan 0.000 0.536 44 H N 1.741 120.831 119.070 0.034 0.000 2.820 44 H HA 0.404 4.952 4.556 -0.013 0.000 0.278 44 H C -0.386 174.969 175.328 0.045 0.000 1.142 44 H CA -0.535 55.534 56.048 0.034 0.000 1.346 44 H CB 0.787 30.567 29.762 0.030 0.000 1.438 44 H HN 0.379 nan 8.280 nan 0.000 0.473 45 V N 3.652 123.658 119.914 0.153 0.000 2.612 45 V HA 0.201 4.313 4.120 -0.013 0.000 0.301 45 V C 0.197 176.360 176.094 0.116 0.000 1.046 45 V CA -0.658 61.710 62.300 0.113 0.000 0.946 45 V CB 1.841 33.709 31.823 0.076 0.000 1.003 45 V HN 0.813 nan 8.190 nan 0.000 0.459 46 E N 4.047 124.319 120.200 0.121 0.000 2.244 46 E HA 0.509 4.851 4.350 -0.013 0.000 0.260 46 E C -1.335 175.358 176.600 0.154 0.000 0.884 46 E CA -0.401 56.075 56.400 0.128 0.000 0.777 46 E CB 2.409 32.175 29.700 0.109 0.000 1.197 46 E HN 0.522 nan 8.360 nan 0.000 0.416 47 I N 1.964 122.649 120.570 0.191 0.000 2.392 47 I HA 0.313 4.475 4.170 -0.013 0.000 0.295 47 I C -0.054 176.229 176.117 0.278 0.000 0.985 47 I CA -0.377 61.053 61.300 0.217 0.000 1.221 47 I CB 1.885 39.988 38.000 0.172 0.000 1.366 47 I HN 0.303 nan 8.210 nan 0.000 0.467 48 T N 6.260 120.952 114.554 0.230 0.000 2.824 48 T HA 0.521 4.863 4.350 -0.013 0.000 0.282 48 T C -0.254 174.489 174.700 0.072 0.000 0.993 48 T CA -0.429 61.754 62.100 0.139 0.000 0.967 48 T CB 1.352 70.264 68.868 0.074 0.000 0.960 48 T HN 0.169 nan 8.240 nan 0.000 0.441 49 I N 3.544 124.094 120.570 -0.033 0.000 2.353 49 I HA 0.388 4.550 4.170 -0.013 0.000 0.293 49 I C -0.542 175.335 176.117 -0.400 0.000 0.992 49 I CA -0.766 60.431 61.300 -0.173 0.000 1.268 49 I CB 0.672 38.516 38.000 -0.261 0.000 1.387 49 I HN 0.639 nan 8.210 nan 0.000 0.478 50 Y N 5.468 125.624 120.300 -0.240 0.000 2.457 50 Y HA 0.548 5.091 4.550 -0.011 0.000 0.333 50 Y C -0.427 175.236 175.900 -0.395 0.000 1.119 50 Y CA -0.373 57.627 58.100 -0.168 0.000 1.143 50 Y CB 1.793 40.225 38.460 -0.047 0.000 1.230 50 Y HN 0.353 nan 8.280 nan 0.000 0.469 51 Y N -1.248 119.188 120.300 0.226 0.000 2.634 51 Y HA 0.214 4.761 4.550 -0.006 0.000 0.340 51 Y C 0.990 176.970 175.900 0.133 0.000 1.058 51 Y CA -0.853 57.342 58.100 0.158 0.000 1.081 51 Y CB 1.944 40.464 38.460 0.101 0.000 1.295 51 Y HN 0.550 nan 8.280 nan 0.000 0.487 52 S N -1.067 114.798 115.700 0.276 0.000 2.496 52 S HA -0.070 4.392 4.470 -0.013 0.000 0.224 52 S C 0.425 175.109 174.600 0.140 0.000 0.996 52 S CA 1.357 59.656 58.200 0.164 0.000 0.927 52 S CB -0.130 63.145 63.200 0.125 0.000 0.774 52 S HN 0.796 nan 8.310 nan 0.000 0.524 53 D N 0.176 120.669 120.400 0.155 0.000 2.530 53 D HA 0.183 4.815 4.640 -0.013 0.000 0.253 53 D C -0.001 176.339 176.300 0.067 0.000 1.338 53 D CA -0.318 53.737 54.000 0.092 0.000 0.806 53 D CB -0.159 40.680 40.800 0.066 0.000 1.160 53 D HN 0.648 nan 8.370 nan 0.000 0.514 54 K N -0.815 119.644 120.400 0.098 0.000 2.522 54 K HA 0.479 4.792 4.320 -0.013 0.000 0.275 54 K C -0.469 176.198 176.600 0.111 0.000 1.006 54 K CA -0.892 55.426 56.287 0.052 0.000 0.890 54 K CB 1.599 34.068 32.500 -0.053 0.000 1.475 54 K HN -0.315 nan 8.250 nan 0.000 0.441 55 E N 1.819 122.059 120.200 0.066 0.000 2.418 55 E HA 0.123 4.465 4.350 -0.013 0.000 0.261 55 E C -2.025 174.624 176.600 0.082 0.000 1.070 55 E CA -1.336 55.107 56.400 0.070 0.000 0.931 55 E CB 0.111 29.830 29.700 0.031 0.000 0.954 55 E HN 0.444 nan 8.360 nan 0.000 0.439 56 P HA 0.066 nan 4.420 nan 0.000 0.272 56 P C -0.513 176.746 177.300 -0.068 0.000 1.223 56 P CA -0.140 62.848 63.100 -0.187 0.000 0.784 56 P CB 0.591 31.861 31.700 -0.716 0.000 0.923 57 V N 1.396 121.312 119.914 0.002 0.000 2.495 57 V HA 0.830 4.942 4.120 -0.013 0.000 0.298 57 V C 0.711 176.828 176.094 0.039 0.000 1.031 57 V CA 0.340 62.667 62.300 0.045 0.000 0.871 57 V CB 0.865 32.794 31.823 0.178 0.000 0.988 57 V HN 1.111 nan 8.190 nan 0.000 0.432 58 G N 5.353 114.090 108.800 -0.105 0.000 2.356 58 G HA2 0.334 4.286 3.960 -0.013 0.000 0.288 58 G HA3 0.334 4.286 3.960 -0.013 0.000 0.288 58 G C -3.333 171.493 174.900 -0.123 0.000 1.302 58 G CA -0.603 44.404 45.100 -0.155 0.000 0.887 58 G HN 0.608 nan 8.290 nan 0.000 0.521 59 P HA 0.502 nan 4.420 nan 0.000 0.279 59 P C -1.434 175.815 177.300 -0.084 0.000 1.239 59 P CA -0.187 62.909 63.100 -0.007 0.000 0.789 59 P CB 0.657 32.375 31.700 0.030 0.000 0.933 60 Y N 1.592 121.904 120.300 0.020 0.000 2.365 60 Y HA 0.301 4.842 4.550 -0.016 0.000 0.340 60 Y C 1.378 177.292 175.900 0.024 0.000 1.016 60 Y CA -0.103 58.008 58.100 0.019 0.000 1.196 60 Y CB 0.905 39.380 38.460 0.025 0.000 1.167 60 Y HN 0.104 nan 8.280 nan 0.000 0.509 61 R N 4.873 125.448 120.500 0.125 0.000 2.460 61 R HA 0.799 5.132 4.340 -0.013 0.000 0.303 61 R C -1.285 175.064 176.300 0.082 0.000 0.968 61 R CA -0.991 55.161 56.100 0.088 0.000 0.889 61 R CB 1.374 31.699 30.300 0.041 0.000 1.123 61 R HN 0.683 nan 8.270 nan 0.000 0.455 62 L N -2.073 119.199 121.223 0.082 0.000 2.479 62 L HA 0.656 4.989 4.340 -0.013 0.000 0.255 62 L C -0.786 176.141 176.870 0.095 0.000 1.026 62 L CA -0.813 54.069 54.840 0.070 0.000 0.842 62 L CB 2.329 44.417 42.059 0.048 0.000 1.444 62 L HN 0.294 nan 8.230 nan 0.000 0.409 63 T N 0.995 115.605 114.554 0.093 0.000 2.779 63 T HA 0.655 4.997 4.350 -0.013 0.000 0.280 63 T C -0.567 174.171 174.700 0.063 0.000 0.987 63 T CA -0.443 61.734 62.100 0.129 0.000 0.966 63 T CB 1.613 70.584 68.868 0.173 0.000 0.933 63 T HN 0.480 nan 8.240 nan 0.000 0.442 64 V N 6.712 126.648 119.914 0.036 0.000 2.328 64 V HA 0.323 4.435 4.120 -0.013 0.000 0.278 64 V C -2.202 173.888 176.094 -0.006 0.000 1.021 64 V CA -2.267 60.038 62.300 0.008 0.000 0.838 64 V CB 0.906 32.725 31.823 -0.007 0.000 0.999 64 V HN 0.678 nan 8.190 nan 0.000 0.447 65 P HA 0.148 nan 4.420 nan 0.000 0.269 65 P C -0.004 177.286 177.300 -0.016 0.000 1.209 65 P CA -0.044 63.053 63.100 -0.004 0.000 0.776 65 P CB 0.504 32.205 31.700 0.003 0.000 0.876 66 A N 4.000 126.808 122.820 -0.020 0.000 2.591 66 A HA -0.115 4.198 4.320 -0.013 0.000 0.244 66 A C 0.719 178.297 177.584 -0.011 0.000 1.031 66 A CA 0.368 52.395 52.037 -0.018 0.000 0.767 66 A CB -0.988 18.003 19.000 -0.014 0.000 0.942 66 A HN 0.704 nan 8.150 nan 0.000 0.514 67 R N 0.023 120.518 120.500 -0.009 0.000 3.531 67 R HA -0.150 4.182 4.340 -0.013 0.000 0.280 67 R C -0.371 175.924 176.300 -0.007 0.000 1.130 67 R CA 1.020 57.116 56.100 -0.006 0.000 0.757 67 R CB -1.432 28.865 30.300 -0.005 0.000 1.218 67 R HN 0.739 nan 8.270 nan 0.000 0.454 68 R N -0.333 120.162 120.500 -0.009 0.000 2.808 68 R HA 0.422 4.754 4.340 -0.013 0.000 0.272 68 R C 0.342 176.637 176.300 -0.008 0.000 0.995 68 R CA -0.422 55.672 56.100 -0.010 0.000 0.917 68 R CB 1.474 31.768 30.300 -0.011 0.000 1.217 68 R HN 0.189 nan 8.270 nan 0.000 0.471 69 T N -1.732 112.819 114.554 -0.006 0.000 2.927 69 T HA 0.625 4.967 4.350 -0.013 0.000 0.281 69 T C -0.192 174.517 174.700 0.016 0.000 0.998 69 T CA -0.782 61.325 62.100 0.012 0.000 1.019 69 T CB 1.920 70.808 68.868 0.034 0.000 1.061 69 T HN 0.471 nan 8.240 nan 0.000 0.518 70 K N 0.222 120.654 120.400 0.054 0.000 2.535 70 K HA 0.268 4.580 4.320 -0.013 0.000 0.251 70 K C -1.380 175.315 176.600 0.158 0.000 0.942 70 K CA -0.656 55.666 56.287 0.058 0.000 0.798 70 K CB 1.420 33.929 32.500 0.014 0.000 1.267 70 K HN 0.880 nan 8.250 nan 0.000 0.434 71 H N 1.920 120.949 119.070 -0.068 0.000 2.502 71 H HA 0.352 4.900 4.556 -0.013 0.000 0.327 71 H C -0.733 174.535 175.328 -0.100 0.000 1.099 71 H CA -1.094 54.904 56.048 -0.083 0.000 1.323 71 H CB 1.796 31.520 29.762 -0.064 0.000 1.450 71 H HN 0.111 nan 8.280 nan 0.000 0.502 72 V N 4.932 124.806 119.914 -0.066 0.000 2.407 72 V HA 0.223 4.335 4.120 -0.013 0.000 0.291 72 V C 0.173 176.136 176.094 -0.219 0.000 1.018 72 V CA -0.774 61.438 62.300 -0.146 0.000 0.842 72 V CB 1.338 33.025 31.823 -0.227 0.000 0.996 72 V HN 0.731 nan 8.190 nan 0.000 0.426 73 R N 3.224 123.649 120.500 -0.125 0.000 2.267 73 R HA 0.323 4.655 4.340 -0.013 0.000 0.319 73 R C 0.461 176.702 176.300 -0.097 0.000 1.067 73 R CA -0.296 55.751 56.100 -0.088 0.000 0.936 73 R CB 0.576 30.876 30.300 0.000 0.000 1.006 73 R HN 0.634 nan 8.270 nan 0.000 0.452 74 F N 1.452 121.399 119.950 -0.005 0.000 2.202 74 F HA -0.245 4.274 4.527 -0.014 0.000 0.301 74 F C 2.192 177.935 175.800 -0.095 0.000 1.082 74 F CA 1.416 59.377 58.000 -0.066 0.000 1.313 74 F CB -0.268 38.759 39.000 0.044 0.000 1.024 74 F HN 0.572 nan 8.300 nan 0.000 0.495 75 N N 0.106 118.883 118.700 0.128 0.000 2.381 75 N HA -0.153 4.579 4.740 -0.013 0.000 0.182 75 N C 1.048 176.605 175.510 0.079 0.000 1.025 75 N CA 1.266 54.360 53.050 0.074 0.000 0.888 75 N CB -0.287 38.225 38.487 0.042 0.000 0.965 75 N HN 0.116 nan 8.380 nan 0.000 0.438 76 D N -0.461 119.965 120.400 0.044 0.000 2.354 76 D HA 0.076 4.709 4.640 -0.013 0.000 0.209 76 D C 0.086 176.409 176.300 0.038 0.000 1.015 76 D CA 0.048 54.071 54.000 0.037 0.000 0.867 76 D CB 0.227 41.038 40.800 0.018 0.000 0.933 76 D HN 0.296 nan 8.370 nan 0.000 0.520 77 L N 1.723 122.953 121.223 0.012 0.000 2.416 77 L HA 0.099 4.431 4.340 -0.013 0.000 0.272 77 L C 1.085 178.049 176.870 0.157 0.000 1.161 77 L CA 0.075 54.936 54.840 0.035 0.000 0.845 77 L CB 0.386 42.301 42.059 -0.241 0.000 1.119 77 L HN 0.003 nan 8.230 nan 0.000 0.464 78 N N -0.818 118.038 118.700 0.259 0.000 1.986 78 N HA 0.036 4.768 4.740 -0.013 0.000 0.227 78 N C -0.773 174.827 175.510 0.149 0.000 1.387 78 N CA -0.369 52.802 53.050 0.201 0.000 0.810 78 N CB 0.390 38.938 38.487 0.103 0.000 1.140 78 N HN 0.444 nan 8.380 nan 0.000 0.504 79 D N 0.907 121.388 120.400 0.135 0.000 2.542 79 D HA 0.365 4.997 4.640 -0.013 0.000 0.252 79 D C -2.046 174.036 176.300 -0.364 0.000 1.222 79 D CA -1.767 52.198 54.000 -0.058 0.000 0.895 79 D CB 2.455 43.247 40.800 -0.014 0.000 1.207 79 D HN -0.067 nan 8.370 nan 0.000 0.558 80 P HA 0.218 nan 4.420 nan 0.000 0.227 80 P C -0.292 176.920 177.300 -0.147 0.000 1.161 80 P CA 0.245 63.167 63.100 -0.297 0.000 0.788 80 P CB 0.644 32.157 31.700 -0.312 0.000 0.822 81 A N -0.545 122.233 122.820 -0.071 0.000 2.599 81 A HA 0.608 4.920 4.320 -0.013 0.000 0.294 81 A C -3.127 174.577 177.584 0.201 0.000 1.055 81 A CA -1.411 50.661 52.037 0.057 0.000 0.683 81 A CB 0.529 19.543 19.000 0.022 0.000 1.278 81 A HN -0.234 nan 8.150 nan 0.000 0.412 82 P HA 0.326 nan 4.420 nan 0.000 0.269 82 P C -0.505 176.863 177.300 0.113 0.000 1.209 82 P CA 0.247 63.424 63.100 0.128 0.000 0.776 82 P CB 0.275 32.017 31.700 0.071 0.000 0.876 83 I N 4.729 125.343 120.570 0.073 0.000 2.452 83 I HA 0.118 4.281 4.170 -0.013 0.000 0.287 83 I C -1.486 174.700 176.117 0.116 0.000 1.079 83 I CA -1.909 59.401 61.300 0.016 0.000 1.387 83 I CB 0.219 38.054 38.000 -0.276 0.000 1.404 83 I HN 0.203 nan 8.210 nan 0.000 0.522 84 P HA 0.057 nan 4.420 nan 0.000 0.269 84 P C -0.513 176.929 177.300 0.236 0.000 1.209 84 P CA 0.181 63.359 63.100 0.129 0.000 0.776 84 P CB 0.456 32.183 31.700 0.045 0.000 0.876 85 H N 0.136 119.191 119.070 -0.026 0.000 2.597 85 H HA 0.013 4.564 4.556 -0.007 0.000 0.370 85 H C 0.445 175.718 175.328 -0.091 0.000 1.281 85 H CA -0.421 55.582 56.048 -0.075 0.000 1.422 85 H CB 0.282 30.005 29.762 -0.066 0.000 1.524 85 H HN 0.465 nan 8.280 nan 0.000 0.607 86 D N 0.468 120.783 120.400 -0.141 0.000 2.708 86 D HA -0.159 4.473 4.640 -0.013 0.000 0.236 86 D C -1.138 175.224 176.300 0.103 0.000 1.146 86 D CA 0.997 54.938 54.000 -0.097 0.000 0.662 86 D CB -1.069 39.787 40.800 0.093 0.000 1.059 86 D HN 0.506 nan 8.370 nan 0.000 0.428 87 T N 1.086 115.679 114.554 0.065 0.000 3.011 87 T HA 0.249 4.591 4.350 -0.013 0.000 0.303 87 T C -0.831 174.080 174.700 0.351 0.000 0.997 87 T CA -0.940 61.313 62.100 0.255 0.000 1.007 87 T CB 1.592 70.626 68.868 0.277 0.000 1.017 87 T HN -0.060 nan 8.240 nan 0.000 0.443 88 D N 3.108 123.698 120.400 0.318 0.000 2.350 88 D HA 0.478 5.110 4.640 -0.013 0.000 0.249 88 D C -0.102 176.284 176.300 0.142 0.000 1.119 88 D CA 0.229 54.330 54.000 0.167 0.000 0.886 88 D CB 0.706 41.554 40.800 0.081 0.000 1.195 88 D HN 0.470 nan 8.370 nan 0.000 0.437 89 F N -0.325 119.576 119.950 -0.082 0.000 2.675 89 F HA 0.828 5.348 4.527 -0.012 0.000 0.324 89 F C -0.999 174.650 175.800 -0.251 0.000 1.106 89 F CA -1.314 56.519 58.000 -0.279 0.000 0.970 89 F CB 0.974 39.644 39.000 -0.551 0.000 1.385 89 F HN 0.289 nan 8.300 nan 0.000 0.489 90 A N 0.562 123.369 122.820 -0.021 0.000 2.435 90 A HA 0.912 5.225 4.320 -0.013 0.000 0.296 90 A C -1.002 176.660 177.584 0.129 0.000 1.147 90 A CA -0.245 51.764 52.037 -0.045 0.000 0.775 90 A CB 1.343 20.320 19.000 -0.038 0.000 1.340 90 A HN 1.566 nan 8.150 nan 0.000 0.427 91 S N -0.693 115.072 115.700 0.108 0.000 2.540 91 S HA 0.689 5.151 4.470 -0.013 0.000 0.275 91 S C -1.280 173.456 174.600 0.227 0.000 1.123 91 S CA -0.591 57.744 58.200 0.225 0.000 0.907 91 S CB 1.286 64.646 63.200 0.266 0.000 1.081 91 S HN 1.055 nan 8.310 nan 0.000 0.476 92 V N 2.946 123.040 119.914 0.300 0.000 2.459 92 V HA 0.564 4.676 4.120 -0.013 0.000 0.295 92 V C -0.798 175.441 176.094 0.242 0.000 1.029 92 V CA -0.602 61.846 62.300 0.248 0.000 0.874 92 V CB 1.242 33.225 31.823 0.268 0.000 0.985 92 V HN 0.897 nan 8.190 nan 0.000 0.438 93 I N 4.873 125.585 120.570 0.236 0.000 2.389 93 I HA 0.483 4.645 4.170 -0.013 0.000 0.288 93 I C -0.099 176.156 176.117 0.230 0.000 0.999 93 I CA -0.078 61.354 61.300 0.220 0.000 1.129 93 I CB 1.622 39.745 38.000 0.205 0.000 1.288 93 I HN 0.581 nan 8.210 nan 0.000 0.444 94 Q N 3.896 123.805 119.800 0.182 0.000 2.377 94 Q HA 0.760 5.092 4.340 -0.013 0.000 0.271 94 Q C -0.915 175.172 176.000 0.143 0.000 1.077 94 Q CA -0.856 55.041 55.803 0.157 0.000 0.820 94 Q CB 2.806 31.620 28.738 0.126 0.000 1.347 94 Q HN 0.620 nan 8.270 nan 0.000 0.444 95 S N 0.245 116.025 115.700 0.133 0.000 2.564 95 S HA 0.238 4.701 4.470 -0.013 0.000 0.274 95 S C 0.171 174.822 174.600 0.086 0.000 1.124 95 S CA -0.688 57.578 58.200 0.110 0.000 0.869 95 S CB 0.896 64.167 63.200 0.118 0.000 1.105 95 S HN 0.819 nan 8.310 nan 0.000 0.472 96 N N 1.792 120.534 118.700 0.070 0.000 2.459 96 N HA -0.050 4.682 4.740 -0.013 0.000 0.181 96 N C 0.607 176.135 175.510 0.030 0.000 1.046 96 N CA 1.239 54.321 53.050 0.053 0.000 0.904 96 N CB -0.592 37.934 38.487 0.064 0.000 0.964 96 N HN 0.560 nan 8.380 nan 0.000 0.444 97 V N -4.142 115.784 119.914 0.021 0.000 3.040 97 V HA 0.664 4.776 4.120 -0.013 0.000 0.312 97 V C -3.059 173.067 176.094 0.054 0.000 1.115 97 V CA -2.731 59.580 62.300 0.018 0.000 0.998 97 V CB 1.786 33.600 31.823 -0.016 0.000 1.042 97 V HN -0.262 nan 8.190 nan 0.000 0.433 98 P HA 0.417 nan 4.420 nan 0.000 0.267 98 P C -0.435 176.941 177.300 0.127 0.000 1.205 98 P CA 0.294 63.460 63.100 0.110 0.000 0.765 98 P CB 0.260 32.011 31.700 0.085 0.000 0.828 99 I N -0.629 120.072 120.570 0.218 0.000 3.145 99 I HA 0.718 4.880 4.170 -0.013 0.000 0.313 99 I C -1.171 175.067 176.117 0.202 0.000 1.122 99 I CA -1.499 59.887 61.300 0.144 0.000 0.987 99 I CB 2.308 40.342 38.000 0.056 0.000 1.236 99 I HN -0.102 nan 8.210 nan 0.000 0.453 100 V N 2.989 122.867 119.914 -0.059 0.000 2.540 100 V HA 0.553 4.666 4.120 -0.013 0.000 0.302 100 V C -0.269 175.434 176.094 -0.651 0.000 1.035 100 V CA -0.588 61.558 62.300 -0.258 0.000 0.873 100 V CB 1.798 33.578 31.823 -0.071 0.000 0.992 100 V HN 0.543 nan 8.190 nan 0.000 0.428 101 V N 4.507 123.603 119.914 -1.363 0.000 2.604 101 V HA 0.572 4.684 4.120 -0.013 0.000 0.305 101 V C -0.526 175.163 176.094 -0.675 0.000 1.043 101 V CA -0.565 61.132 62.300 -1.005 0.000 0.888 101 V CB 1.848 32.986 31.823 -1.142 0.000 0.995 101 V HN 0.940 nan 8.190 nan 0.000 0.429 102 Q N 2.150 121.745 119.800 -0.342 0.000 2.323 102 Q HA 0.398 4.730 4.340 -0.013 0.000 0.271 102 Q C -1.017 174.943 176.000 -0.066 0.000 1.048 102 Q CA -0.599 55.104 55.803 -0.166 0.000 0.792 102 Q CB 1.777 30.427 28.738 -0.146 0.000 1.280 102 Q HN 0.927 nan 8.270 nan 0.000 0.441 103 H N 2.710 121.730 119.070 -0.084 0.000 2.562 103 H HA 0.398 4.946 4.556 -0.013 0.000 0.314 103 H C -0.766 174.538 175.328 -0.040 0.000 1.079 103 H CA -0.080 55.949 56.048 -0.032 0.000 1.349 103 H CB 0.938 30.720 29.762 0.032 0.000 1.432 103 H HN 0.806 nan 8.280 nan 0.000 0.479 104 T N 0.000 114.370 114.554 -0.307 0.000 3.816 104 T HA 0.000 4.342 4.350 -0.013 0.000 0.228 104 T CA 0.000 61.895 62.100 -0.341 0.000 1.349 104 T CB 0.000 68.752 68.868 -0.193 0.000 0.612 104 T HN 0.000 nan 8.240 nan 0.000 0.658